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 1se0_1_A DATA FIRST_RESID 39 DATA SEQUENCE NDLNREETRL KTFTDWPLDW LDKRQLAQTG MYFTHAGDKV KCFFCGVEIG DATA SEQUENCE SWEQEDQPVP EHQRWSPNCP LLRRRTTNNV PINAEALDRI LPPISYD 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 39 N HA 0.000 nan 4.740 nan 0.000 0.220 39 N C 0.000 175.448 175.510 -0.104 0.000 1.280 39 N CA 0.000 53.012 53.050 -0.064 0.000 0.885 39 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 40 D N 0.045 120.360 120.400 -0.141 0.000 2.478 40 D HA 0.369 5.009 4.640 -0.001 0.000 0.263 40 D C 1.212 177.280 176.300 -0.387 0.000 1.153 40 D CA -0.488 53.366 54.000 -0.244 0.000 1.038 40 D CB 1.419 42.078 40.800 -0.235 0.000 1.120 40 D HN 0.215 nan 8.370 nan 0.000 0.564 41 L N 1.103 121.937 121.223 -0.649 0.000 2.675 41 L HA 0.005 4.344 4.340 -0.001 0.000 0.238 41 L C 1.638 177.885 176.870 -1.039 0.000 1.155 41 L CA 0.292 54.660 54.840 -0.787 0.000 0.881 41 L CB -0.470 41.058 42.059 -0.885 0.000 1.008 41 L HN 0.261 nan 8.230 nan 0.000 0.443 42 N N -0.093 118.022 118.700 -0.976 0.000 2.457 42 N HA -0.012 4.728 4.740 -0.001 0.000 0.180 42 N C 0.350 175.824 175.510 -0.060 0.000 1.050 42 N CA 0.111 52.871 53.050 -0.484 0.000 0.906 42 N CB 0.355 38.761 38.487 -0.135 0.000 0.968 42 N HN 0.253 nan 8.380 nan 0.000 0.445 43 R N 0.775 121.195 120.500 -0.132 0.000 2.297 43 R HA 0.072 4.411 4.340 -0.001 0.000 0.308 43 R C 0.727 177.024 176.300 -0.005 0.000 1.029 43 R CA -0.234 55.848 56.100 -0.031 0.000 0.929 43 R CB 1.287 31.557 30.300 -0.051 0.000 1.046 43 R HN 0.244 nan 8.270 nan 0.000 0.461 44 E N 2.798 123.026 120.200 0.046 0.000 2.118 44 E HA -0.283 4.067 4.350 -0.001 0.000 0.195 44 E C 1.192 177.809 176.600 0.028 0.000 0.992 44 E CA 1.434 57.868 56.400 0.057 0.000 0.804 44 E CB 0.264 29.994 29.700 0.049 0.000 0.741 44 E HN 0.629 nan 8.360 nan 0.000 0.458 45 E N -0.680 119.525 120.200 0.009 0.000 2.085 45 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 45 E C 1.828 178.430 176.600 0.004 0.000 0.994 45 E CA 1.726 58.128 56.400 0.002 0.000 0.801 45 E CB 0.091 29.788 29.700 -0.005 0.000 0.743 45 E HN 0.243 nan 8.360 nan 0.000 0.453 46 T N 0.265 114.808 114.554 -0.019 0.000 2.857 46 T HA -0.055 4.295 4.350 -0.001 0.000 0.266 46 T C 1.764 176.458 174.700 -0.011 0.000 1.048 46 T CA 0.765 62.842 62.100 -0.038 0.000 1.139 46 T CB -0.091 68.717 68.868 -0.101 0.000 0.874 46 T HN 0.151 nan 8.240 nan 0.000 0.455 47 R N 0.414 120.923 120.500 0.016 0.000 2.092 47 R HA 0.030 4.369 4.340 -0.001 0.000 0.231 47 R C 2.361 178.808 176.300 0.244 0.000 1.119 47 R CA 0.885 57.055 56.100 0.117 0.000 0.970 47 R CB -0.590 29.816 30.300 0.175 0.000 0.864 47 R HN 0.239 nan 8.270 nan 0.000 0.440 48 L N 2.094 123.417 121.223 0.166 0.000 2.131 48 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 48 L C 1.912 178.904 176.870 0.204 0.000 1.092 48 L CA 1.836 56.773 54.840 0.162 0.000 0.759 48 L CB -0.263 41.804 42.059 0.014 0.000 0.903 48 L HN 0.009 nan 8.230 nan 0.000 0.435 49 K N -1.247 119.232 120.400 0.132 0.000 2.486 49 K HA -0.019 4.301 4.320 -0.001 0.000 0.194 49 K C 1.512 178.201 176.600 0.149 0.000 1.033 49 K CA 1.295 57.651 56.287 0.115 0.000 1.004 49 K CB -1.183 31.353 32.500 0.060 0.000 0.798 49 K HN 0.430 nan 8.250 nan 0.000 0.495 50 T N -2.452 112.193 114.554 0.152 0.000 3.088 50 T HA 0.061 4.410 4.350 -0.001 0.000 0.259 50 T C 0.620 175.372 174.700 0.086 0.000 1.122 50 T CA -0.062 62.112 62.100 0.124 0.000 1.095 50 T CB -0.529 68.342 68.868 0.005 0.000 0.930 50 T HN 0.147 nan 8.240 nan 0.000 0.508 51 F N 3.891 123.899 119.950 0.098 0.000 2.811 51 F HA 0.238 4.765 4.527 -0.001 0.000 0.292 51 F C 1.153 177.027 175.800 0.123 0.000 1.240 51 F CA -0.544 57.454 58.000 -0.003 0.000 1.422 51 F CB -0.927 37.887 39.000 -0.310 0.000 1.045 51 F HN 0.181 nan 8.300 nan 0.000 0.512 52 T N -2.966 111.821 114.554 0.388 0.000 2.907 52 T HA 0.131 4.481 4.350 -0.001 0.000 0.298 52 T C 0.293 175.252 174.700 0.432 0.000 1.017 52 T CA -0.628 61.677 62.100 0.340 0.000 1.118 52 T CB 1.066 70.103 68.868 0.281 0.000 0.948 52 T HN 0.289 nan 8.240 nan 0.000 0.531 53 D N -0.327 120.253 120.400 0.301 0.000 2.907 53 D HA -0.148 4.491 4.640 -0.001 0.000 0.226 53 D C -0.406 176.058 176.300 0.274 0.000 1.141 53 D CA 0.522 54.693 54.000 0.285 0.000 0.779 53 D CB -1.327 39.669 40.800 0.327 0.000 1.095 53 D HN 0.838 nan 8.370 nan 0.000 0.430 54 W N 1.277 122.524 121.300 -0.088 0.000 2.381 54 W HA 0.169 4.829 4.660 -0.001 0.000 0.321 54 W C -1.547 174.845 176.519 -0.212 0.000 1.407 54 W CA -1.395 55.730 57.345 -0.366 0.000 1.274 54 W CB 0.651 29.942 29.460 -0.283 0.000 1.310 54 W HN -0.029 nan 8.180 nan 0.000 0.551 55 P HA -0.040 nan 4.420 nan 0.000 0.227 55 P C -0.144 176.713 177.300 -0.738 0.000 1.161 55 P CA 0.809 63.556 63.100 -0.589 0.000 0.788 55 P CB 0.217 31.663 31.700 -0.422 0.000 0.822 56 L N 1.002 121.392 121.223 -1.389 0.000 2.287 56 L HA 0.159 4.498 4.340 -0.001 0.000 0.280 56 L C 1.024 177.437 176.870 -0.761 0.000 1.055 56 L CA 0.256 54.405 54.840 -1.152 0.000 0.863 56 L CB 0.169 41.300 42.059 -1.546 0.000 1.245 56 L HN -0.169 nan 8.230 nan 0.000 0.432 57 D N 2.289 122.458 120.400 -0.386 0.000 2.218 57 D HA -0.193 4.447 4.640 -0.001 0.000 0.204 57 D C 1.651 177.914 176.300 -0.062 0.000 0.976 57 D CA 1.135 55.063 54.000 -0.121 0.000 0.853 57 D CB 0.177 40.987 40.800 0.017 0.000 0.939 57 D HN 0.706 nan 8.370 nan 0.000 0.481 58 W N 0.188 121.472 121.300 -0.027 0.000 3.003 58 W HA 0.266 4.925 4.660 -0.001 0.000 0.257 58 W C 0.034 176.548 176.519 -0.007 0.000 1.308 58 W CA -0.475 56.862 57.345 -0.013 0.000 1.529 58 W CB -0.393 29.058 29.460 -0.014 0.000 1.115 58 W HN -0.164 nan 8.180 nan 0.000 0.659 59 L N 3.268 124.196 121.223 -0.491 0.000 2.280 59 L HA 0.310 4.650 4.340 -0.001 0.000 0.287 59 L C -0.535 176.213 176.870 -0.203 0.000 1.023 59 L CA -0.688 53.923 54.840 -0.382 0.000 0.819 59 L CB 0.940 42.528 42.059 -0.785 0.000 1.212 59 L HN -0.247 nan 8.230 nan 0.000 0.420 60 D N 3.664 123.941 120.400 -0.206 0.000 2.349 60 D HA -0.009 4.631 4.640 -0.001 0.000 0.266 60 D C 1.140 177.137 176.300 -0.505 0.000 1.293 60 D CA 0.217 54.059 54.000 -0.263 0.000 0.926 60 D CB 0.926 41.615 40.800 -0.185 0.000 1.090 60 D HN 0.667 nan 8.370 nan 0.000 0.502 61 K N 3.537 123.507 120.400 -0.716 0.000 2.147 61 K HA -0.147 4.173 4.320 -0.001 0.000 0.205 61 K C 1.570 177.550 176.600 -1.033 0.000 1.049 61 K CA 0.732 56.204 56.287 -1.357 0.000 0.936 61 K CB 0.114 31.760 32.500 -1.423 0.000 0.722 61 K HN 0.228 nan 8.250 nan 0.000 0.446 62 R N 0.909 121.068 120.500 -0.569 0.000 2.075 62 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 62 R C 2.571 178.696 176.300 -0.291 0.000 1.126 62 R CA 1.818 57.700 56.100 -0.364 0.000 0.963 62 R CB -0.265 29.901 30.300 -0.223 0.000 0.858 62 R HN 0.436 nan 8.270 nan 0.000 0.435 63 Q N 0.812 120.448 119.800 -0.273 0.000 2.172 63 Q HA -0.071 4.268 4.340 -0.001 0.000 0.200 63 Q C 2.011 177.907 176.000 -0.174 0.000 0.964 63 Q CA 0.902 56.600 55.803 -0.175 0.000 0.855 63 Q CB 0.150 28.808 28.738 -0.133 0.000 0.918 63 Q HN 0.327 nan 8.270 nan 0.000 0.444 64 L N -0.038 120.992 121.223 -0.323 0.000 2.027 64 L HA -0.107 4.232 4.340 -0.001 0.000 0.206 64 L C 2.539 179.340 176.870 -0.116 0.000 1.074 64 L CA 1.039 55.732 54.840 -0.245 0.000 0.745 64 L CB -0.520 41.260 42.059 -0.466 0.000 0.898 64 L HN 0.267 nan 8.230 nan 0.000 0.433 65 A N -0.653 122.011 122.820 -0.261 0.000 1.933 65 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 65 A C 2.247 179.860 177.584 0.049 0.000 1.175 65 A CA 1.760 53.788 52.037 -0.015 0.000 0.628 65 A CB -0.559 18.385 19.000 -0.094 0.000 0.814 65 A HN 0.496 nan 8.150 nan 0.000 0.444 66 Q N -0.092 119.696 119.800 -0.020 0.000 2.124 66 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 66 Q C 1.186 177.233 176.000 0.079 0.000 0.977 66 Q CA 1.768 57.582 55.803 0.018 0.000 0.850 66 Q CB -0.198 28.523 28.738 -0.028 0.000 0.901 66 Q HN 0.684 nan 8.270 nan 0.000 0.429 67 T N -3.485 111.132 114.554 0.105 0.000 3.287 67 T HA 0.471 4.821 4.350 -0.001 0.000 0.253 67 T C 0.879 175.781 174.700 0.336 0.000 0.975 67 T CA 0.132 62.334 62.100 0.171 0.000 0.912 67 T CB 0.584 69.546 68.868 0.158 0.000 1.071 67 T HN 0.475 nan 8.240 nan 0.000 0.578 68 G N 1.386 110.418 108.800 0.388 0.000 2.217 68 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.246 68 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.246 68 G C 0.127 175.268 174.900 0.401 0.000 0.990 68 G CA -0.081 45.365 45.100 0.577 0.000 0.627 68 G HN 0.497 nan 8.290 nan 0.000 0.522 69 M N 0.510 120.284 119.600 0.290 0.000 2.250 69 M HA 0.611 5.091 4.480 -0.001 0.000 0.344 69 M C 0.223 176.721 176.300 0.331 0.000 1.150 69 M CA -0.871 54.551 55.300 0.203 0.000 1.147 69 M CB 0.416 33.123 32.600 0.178 0.000 1.498 69 M HN 0.440 nan 8.290 nan 0.000 0.461 70 Y N 0.183 120.551 120.300 0.114 0.000 2.512 70 Y HA 0.674 5.223 4.550 -0.001 0.000 0.348 70 Y C -1.117 174.591 175.900 -0.319 0.000 0.990 70 Y CA -1.850 56.201 58.100 -0.082 0.000 1.033 70 Y CB 0.782 39.213 38.460 -0.049 0.000 1.259 70 Y HN 0.477 nan 8.280 nan 0.000 0.461 71 F N 3.404 122.821 119.950 -0.889 0.000 2.467 71 F HA 0.290 4.817 4.527 -0.001 0.000 0.362 71 F C 1.364 176.913 175.800 -0.418 0.000 1.090 71 F CA -0.409 57.064 58.000 -0.878 0.000 1.202 71 F CB 1.395 39.588 39.000 -1.345 0.000 1.113 71 F HN 0.828 nan 8.300 nan 0.000 0.541 72 T N 1.280 115.579 114.554 -0.425 0.000 3.088 72 T HA -0.008 4.342 4.350 -0.001 0.000 0.259 72 T C 0.741 175.116 174.700 -0.541 0.000 1.122 72 T CA 1.079 62.983 62.100 -0.327 0.000 1.095 72 T CB -0.499 68.279 68.868 -0.150 0.000 0.930 72 T HN 0.784 nan 8.240 nan 0.000 0.508 73 H N 0.177 118.412 119.070 -1.391 0.000 2.992 73 H HA -0.122 4.434 4.556 -0.001 0.000 0.266 73 H C 0.242 175.272 175.328 -0.498 0.000 1.200 73 H CA 0.693 56.030 56.048 -1.186 0.000 1.135 73 H CB -1.897 27.518 29.762 -0.578 0.000 1.282 73 H HN 0.779 nan 8.280 nan 0.000 0.351 74 A N 0.412 123.059 122.820 -0.289 0.000 2.323 74 A HA 0.618 4.938 4.320 -0.001 0.000 0.305 74 A C 1.275 178.889 177.584 0.050 0.000 1.275 74 A CA 0.799 52.798 52.037 -0.063 0.000 0.804 74 A CB 0.907 19.877 19.000 -0.050 0.000 1.152 74 A HN 0.994 nan 8.150 nan 0.000 0.487 75 G N 2.689 111.550 108.800 0.101 0.000 2.591 75 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.298 75 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.298 75 G C 0.292 175.353 174.900 0.269 0.000 1.195 75 G CA 0.919 46.103 45.100 0.141 0.000 0.989 75 G HN 1.480 nan 8.290 nan 0.000 0.551 76 D N 0.752 121.302 120.400 0.249 0.000 2.593 76 D HA 0.252 4.892 4.640 -0.001 0.000 0.241 76 D C 0.375 177.027 176.300 0.587 0.000 1.257 76 D CA -0.115 54.057 54.000 0.287 0.000 0.828 76 D CB -0.079 40.749 40.800 0.047 0.000 1.049 76 D HN 0.608 nan 8.370 nan 0.000 0.490 77 K N 0.605 121.288 120.400 0.471 0.000 2.322 77 K HA 0.385 4.704 4.320 -0.001 0.000 0.283 77 K C 0.204 177.032 176.600 0.379 0.000 1.042 77 K CA -0.536 55.956 56.287 0.341 0.000 0.958 77 K CB 1.926 34.498 32.500 0.119 0.000 0.984 77 K HN 0.107 nan 8.250 nan 0.000 0.473 78 V N -0.412 119.695 119.914 0.322 0.000 2.960 78 V HA 0.615 4.734 4.120 -0.001 0.000 0.315 78 V C -0.739 175.298 176.094 -0.094 0.000 1.087 78 V CA -0.994 61.389 62.300 0.138 0.000 0.982 78 V CB 1.846 33.817 31.823 0.246 0.000 1.039 78 V HN 0.754 nan 8.190 nan 0.000 0.437 79 K N 1.637 121.796 120.400 -0.403 0.000 2.422 79 K HA 0.607 4.926 4.320 -0.001 0.000 0.251 79 K C -1.259 174.993 176.600 -0.580 0.000 0.933 79 K CA -0.508 55.464 56.287 -0.524 0.000 0.798 79 K CB 2.050 34.154 32.500 -0.661 0.000 1.238 79 K HN 1.091 nan 8.250 nan 0.000 0.428 80 C N 5.222 124.362 119.300 -0.266 0.000 2.499 80 C HA 0.292 4.752 4.460 -0.001 0.000 0.386 80 C C 1.500 176.520 174.990 0.049 0.000 1.293 80 C CA -0.619 58.379 59.018 -0.034 0.000 1.884 80 C CB -1.038 26.746 27.740 0.074 0.000 2.509 80 C HN 0.995 nan 8.230 nan 0.000 0.566 81 F N 4.110 124.053 119.950 -0.011 0.000 2.407 81 F HA 0.115 4.641 4.527 -0.001 0.000 0.299 81 F C 1.090 176.650 175.800 -0.401 0.000 1.097 81 F CA 1.445 59.355 58.000 -0.151 0.000 1.422 81 F CB -0.125 38.637 39.000 -0.397 0.000 1.067 81 F HN 0.695 nan 8.300 nan 0.000 0.539 82 F N -1.006 119.019 119.950 0.126 0.000 2.437 82 F HA 0.045 4.572 4.527 -0.001 0.000 0.288 82 F C 2.496 178.299 175.800 0.006 0.000 1.085 82 F CA 0.825 58.844 58.000 0.032 0.000 1.430 82 F CB -0.964 38.123 39.000 0.145 0.000 1.120 82 F HN 0.171 nan 8.300 nan 0.000 0.556 83 C N -1.940 117.485 119.300 0.208 0.000 3.230 83 C HA 0.734 5.194 4.460 -0.001 0.000 0.300 83 C C 1.984 177.010 174.990 0.060 0.000 1.292 83 C CA -0.005 59.099 59.018 0.142 0.000 1.707 83 C CB 0.235 28.102 27.740 0.212 0.000 2.181 83 C HN 0.712 nan 8.230 nan 0.000 0.655 84 G N 0.997 109.807 108.800 0.018 0.000 2.179 84 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.260 84 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.260 84 G C 0.147 175.022 174.900 -0.041 0.000 0.977 84 G CA 0.360 45.442 45.100 -0.030 0.000 0.641 84 G HN 1.249 nan 8.290 nan 0.000 0.533 85 V N 0.996 120.898 119.914 -0.019 0.000 2.655 85 V HA 0.449 4.569 4.120 -0.001 0.000 0.300 85 V C 0.402 176.421 176.094 -0.125 0.000 1.044 85 V CA 0.331 62.602 62.300 -0.048 0.000 1.095 85 V CB 1.080 32.912 31.823 0.014 0.000 0.952 85 V HN 0.372 nan 8.190 nan 0.000 0.485 86 E N 5.959 126.073 120.200 -0.142 0.000 2.176 86 E HA 0.552 4.901 4.350 -0.001 0.000 0.267 86 E C -1.408 175.066 176.600 -0.209 0.000 0.893 86 E CA -0.589 55.717 56.400 -0.157 0.000 0.761 86 E CB 2.156 31.773 29.700 -0.137 0.000 1.133 86 E HN 0.513 nan 8.360 nan 0.000 0.409 87 I N 1.834 122.304 120.570 -0.167 0.000 2.533 87 I HA 0.554 4.724 4.170 -0.001 0.000 0.290 87 I C 0.342 176.317 176.117 -0.237 0.000 1.056 87 I CA -0.257 60.849 61.300 -0.323 0.000 1.057 87 I CB 2.131 39.892 38.000 -0.399 0.000 1.240 87 I HN 0.595 nan 8.210 nan 0.000 0.423 88 G N 1.645 110.216 108.800 -0.381 0.000 2.870 88 G HA2 0.537 4.496 3.960 -0.001 0.000 0.299 88 G HA3 0.537 4.496 3.960 -0.001 0.000 0.299 88 G C -0.622 174.123 174.900 -0.259 0.000 1.324 88 G CA -0.712 44.283 45.100 -0.175 0.000 0.808 88 G HN 0.476 nan 8.290 nan 0.000 0.535 89 S N -0.624 115.080 115.700 0.006 0.000 3.631 89 S HA -0.155 4.314 4.470 -0.001 0.000 0.366 89 S C -0.038 174.623 174.600 0.101 0.000 0.993 89 S CA 0.997 59.228 58.200 0.053 0.000 1.167 89 S CB -1.363 61.828 63.200 -0.015 0.000 0.909 89 S HN 0.484 nan 8.310 nan 0.000 0.478 90 W N 1.778 123.177 121.300 0.165 0.000 2.193 90 W HA 0.373 5.032 4.660 -0.001 0.000 0.338 90 W C 0.824 177.566 176.519 0.372 0.000 1.310 90 W CA -0.152 57.357 57.345 0.273 0.000 1.243 90 W CB 0.376 30.003 29.460 0.279 0.000 1.165 90 W HN 0.153 nan 8.180 nan 0.000 0.566 91 E N 1.583 122.111 120.200 0.547 0.000 2.212 91 E HA 0.082 4.431 4.350 -0.001 0.000 0.270 91 E C 0.912 177.623 176.600 0.185 0.000 0.956 91 E CA -0.621 55.950 56.400 0.284 0.000 0.825 91 E CB 1.423 31.216 29.700 0.155 0.000 1.167 91 E HN 0.505 nan 8.360 nan 0.000 0.400 92 Q N 0.695 120.295 119.800 -0.333 0.000 2.308 92 Q HA -0.202 4.137 4.340 -0.001 0.000 0.209 92 Q C 0.635 176.561 176.000 -0.122 0.000 0.985 92 Q CA 1.378 56.785 55.803 -0.660 0.000 0.881 92 Q CB 0.155 28.456 28.738 -0.729 0.000 0.917 92 Q HN 0.385 nan 8.270 nan 0.000 0.443 93 E N 0.431 120.640 120.200 0.015 0.000 2.442 93 E HA -0.012 4.338 4.350 -0.001 0.000 0.195 93 E C -0.361 176.347 176.600 0.180 0.000 1.030 93 E CA 0.179 56.625 56.400 0.077 0.000 0.869 93 E CB 0.210 29.940 29.700 0.050 0.000 0.857 93 E HN 0.249 nan 8.360 nan 0.000 0.505 94 D N 1.541 122.126 120.400 0.307 0.000 2.382 94 D HA 0.082 4.721 4.640 -0.001 0.000 0.245 94 D C 0.146 176.700 176.300 0.425 0.000 1.120 94 D CA 0.274 54.524 54.000 0.416 0.000 0.890 94 D CB 0.710 41.892 40.800 0.636 0.000 1.201 94 D HN -0.107 nan 8.370 nan 0.000 0.433 95 Q N 1.658 121.673 119.800 0.358 0.000 2.345 95 Q HA 0.280 4.620 4.340 -0.001 0.000 0.268 95 Q C -1.754 174.437 176.000 0.319 0.000 1.054 95 Q CA -1.894 54.067 55.803 0.263 0.000 0.835 95 Q CB 1.475 30.316 28.738 0.172 0.000 1.339 95 Q HN 0.017 nan 8.270 nan 0.000 0.447 96 P HA -0.206 nan 4.420 nan 0.000 0.214 96 P C 1.341 178.819 177.300 0.296 0.000 1.169 96 P CA 1.196 64.410 63.100 0.190 0.000 0.908 96 P CB 0.347 32.062 31.700 0.025 0.000 0.791 97 V N -0.345 119.686 119.914 0.196 0.000 2.323 97 V HA -0.093 4.026 4.120 -0.001 0.000 0.244 97 V C -0.621 175.576 176.094 0.172 0.000 1.041 97 V CA 2.364 64.765 62.300 0.168 0.000 1.025 97 V CB -2.229 29.639 31.823 0.075 0.000 0.656 97 V HN 0.154 nan 8.190 nan 0.000 0.451 98 P HA -0.160 nan 4.420 nan 0.000 0.215 98 P C 1.602 178.983 177.300 0.135 0.000 1.153 98 P CA 1.337 64.504 63.100 0.111 0.000 0.853 98 P CB 0.126 31.883 31.700 0.096 0.000 0.788 99 E N -1.582 118.763 120.200 0.241 0.000 2.106 99 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 99 E C 2.008 178.809 176.600 0.334 0.000 0.984 99 E CA 1.277 57.833 56.400 0.259 0.000 0.806 99 E CB -0.844 29.082 29.700 0.376 0.000 0.750 99 E HN 0.385 nan 8.360 nan 0.000 0.458 100 H N -0.651 118.574 119.070 0.258 0.000 2.321 100 H HA -0.076 4.480 4.556 -0.001 0.000 0.300 100 H C 2.153 177.577 175.328 0.160 0.000 1.087 100 H CA 1.498 57.687 56.048 0.236 0.000 1.319 100 H CB 0.226 30.120 29.762 0.219 0.000 1.379 100 H HN 0.178 nan 8.280 nan 0.000 0.501 101 Q N 0.435 120.364 119.800 0.214 0.000 2.167 101 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 101 Q C 2.524 178.546 176.000 0.037 0.000 0.970 101 Q CA 1.098 56.946 55.803 0.074 0.000 0.855 101 Q CB 0.045 28.791 28.738 0.013 0.000 0.911 101 Q HN 0.388 nan 8.270 nan 0.000 0.438 102 R N -0.615 119.870 120.500 -0.025 0.000 2.073 102 R HA -0.174 4.166 4.340 -0.001 0.000 0.234 102 R C 1.233 177.356 176.300 -0.295 0.000 1.134 102 R CA 1.954 57.903 56.100 -0.252 0.000 0.952 102 R CB -0.259 29.764 30.300 -0.461 0.000 0.850 102 R HN 0.363 nan 8.270 nan 0.000 0.433 103 W N -0.914 120.418 121.300 0.052 0.000 3.077 103 W HA 0.235 4.895 4.660 -0.001 0.000 0.266 103 W C 0.640 177.193 176.519 0.058 0.000 1.300 103 W CA -0.306 57.058 57.345 0.033 0.000 1.586 103 W CB 0.509 29.966 29.460 -0.005 0.000 1.103 103 W HN -0.060 nan 8.180 nan 0.000 0.652 104 S N -0.257 115.613 115.700 0.284 0.000 2.293 104 S HA 0.237 4.707 4.470 -0.001 0.000 0.154 104 S C -2.021 172.667 174.600 0.147 0.000 1.602 104 S CA -1.053 57.281 58.200 0.224 0.000 1.260 104 S CB 0.295 63.671 63.200 0.294 0.000 1.270 104 S HN -0.262 nan 8.310 nan 0.000 0.416 105 P HA 0.007 nan 4.420 nan 0.000 0.222 105 P C 0.499 177.819 177.300 0.034 0.000 1.147 105 P CA 0.851 63.975 63.100 0.041 0.000 0.790 105 P CB 0.099 31.814 31.700 0.026 0.000 0.780 106 N N -1.865 116.866 118.700 0.052 0.000 2.251 106 N HA 0.026 4.765 4.740 -0.001 0.000 0.217 106 N C -0.045 175.495 175.510 0.050 0.000 1.124 106 N CA -0.148 52.928 53.050 0.043 0.000 0.843 106 N CB -0.665 37.849 38.487 0.046 0.000 1.024 106 N HN 0.120 nan 8.380 nan 0.000 0.501 107 C N 2.748 122.084 119.300 0.060 0.000 2.590 107 C HA 0.068 4.528 4.460 -0.001 0.000 0.411 107 C C -0.627 174.383 174.990 0.033 0.000 1.420 107 C CA -0.915 58.151 59.018 0.080 0.000 1.643 107 C CB 0.492 28.279 27.740 0.079 0.000 2.528 107 C HN 0.261 nan 8.230 nan 0.000 0.606 108 P HA -0.134 nan 4.420 nan 0.000 0.215 108 P C 1.590 178.851 177.300 -0.066 0.000 1.153 108 P CA 1.054 64.159 63.100 0.008 0.000 0.853 108 P CB -0.007 31.720 31.700 0.045 0.000 0.788 109 L N -0.985 120.174 121.223 -0.107 0.000 2.027 109 L HA -0.113 4.226 4.340 -0.001 0.000 0.206 109 L C 2.188 178.973 176.870 -0.143 0.000 1.074 109 L CA 1.787 56.498 54.840 -0.215 0.000 0.745 109 L CB -1.270 40.618 42.059 -0.284 0.000 0.898 109 L HN -0.135 nan 8.230 nan 0.000 0.433 110 L N -0.796 120.345 121.223 -0.137 0.000 2.093 110 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 110 L C 2.372 179.186 176.870 -0.092 0.000 1.085 110 L CA 0.715 55.469 54.840 -0.144 0.000 0.755 110 L CB -0.635 41.296 42.059 -0.213 0.000 0.904 110 L HN 0.227 nan 8.230 nan 0.000 0.435 111 R N 0.733 121.192 120.500 -0.069 0.000 2.323 111 R HA 0.029 4.368 4.340 -0.001 0.000 0.198 111 R C 0.279 176.550 176.300 -0.048 0.000 0.988 111 R CA 0.050 56.122 56.100 -0.046 0.000 1.041 111 R CB -0.191 30.095 30.300 -0.022 0.000 0.926 111 R HN 0.325 nan 8.270 nan 0.000 0.476 112 R N 0.472 120.933 120.500 -0.065 0.000 3.531 112 R HA -0.181 4.158 4.340 -0.001 0.000 0.280 112 R C -0.264 176.007 176.300 -0.049 0.000 1.130 112 R CA 0.644 56.706 56.100 -0.062 0.000 0.757 112 R CB -1.311 28.957 30.300 -0.053 0.000 1.218 112 R HN 0.227 nan 8.270 nan 0.000 0.454 113 R N -0.359 120.112 120.500 -0.049 0.000 2.541 113 R HA 0.332 4.672 4.340 -0.001 0.000 0.254 113 R C 0.300 176.574 176.300 -0.044 0.000 1.130 113 R CA -0.607 55.474 56.100 -0.031 0.000 1.152 113 R CB 0.642 30.933 30.300 -0.015 0.000 1.222 113 R HN -0.092 nan 8.270 nan 0.000 0.579 114 T N 1.379 115.919 114.554 -0.023 0.000 2.901 114 T HA 0.204 4.554 4.350 -0.001 0.000 0.301 114 T C 0.214 174.902 174.700 -0.020 0.000 1.012 114 T CA 0.110 62.197 62.100 -0.021 0.000 1.135 114 T CB 0.768 69.636 68.868 0.000 0.000 0.936 114 T HN 0.706 nan 8.240 nan 0.000 0.539 115 T N 0.058 114.591 114.554 -0.036 0.000 2.787 115 T HA 0.400 4.750 4.350 -0.001 0.000 0.297 115 T C 0.210 174.949 174.700 0.065 0.000 1.221 115 T CA -1.000 61.097 62.100 -0.006 0.000 1.006 115 T CB 1.297 70.021 68.868 -0.241 0.000 1.328 115 T HN 0.281 nan 8.240 nan 0.000 0.509 116 N N 0.918 119.750 118.700 0.221 0.000 2.313 116 N HA 0.118 4.857 4.740 -0.001 0.000 0.207 116 N C 0.072 175.746 175.510 0.273 0.000 1.141 116 N CA -0.084 53.104 53.050 0.230 0.000 0.830 116 N CB -0.314 38.331 38.487 0.264 0.000 1.008 116 N HN 0.621 nan 8.380 nan 0.000 0.481 117 N N 0.321 119.159 118.700 0.231 0.000 2.454 117 N HA -0.006 4.734 4.740 -0.001 0.000 0.254 117 N C -0.871 174.709 175.510 0.117 0.000 1.228 117 N CA 0.291 53.487 53.050 0.244 0.000 0.900 117 N CB 0.755 39.186 38.487 -0.093 0.000 1.089 117 N HN -0.242 nan 8.380 nan 0.000 0.449 118 V N 5.262 125.246 119.914 0.117 0.000 2.357 118 V HA 0.386 4.506 4.120 -0.001 0.000 0.281 118 V C -2.121 174.001 176.094 0.048 0.000 1.015 118 V CA -1.459 60.876 62.300 0.057 0.000 0.827 118 V CB 1.099 32.946 31.823 0.040 0.000 1.018 118 V HN 0.768 nan 8.190 nan 0.000 0.432 119 P HA 0.400 nan 4.420 nan 0.000 0.274 119 P C 0.982 178.289 177.300 0.011 0.000 1.246 119 P CA -0.233 62.880 63.100 0.021 0.000 0.795 119 P CB 1.483 33.186 31.700 0.006 0.000 1.006 120 I N -0.765 119.808 120.570 0.004 0.000 2.400 120 I HA -0.011 4.158 4.170 -0.001 0.000 0.248 120 I C 1.009 177.123 176.117 -0.006 0.000 1.109 120 I CA 1.212 62.510 61.300 -0.003 0.000 1.425 120 I CB -0.023 37.971 38.000 -0.010 0.000 1.094 120 I HN 0.379 nan 8.210 nan 0.000 0.425 121 N N 0.435 119.130 118.700 -0.008 0.000 2.504 121 N HA 0.280 5.019 4.740 -0.001 0.000 0.280 121 N C 0.340 175.844 175.510 -0.011 0.000 1.052 121 N CA 0.096 53.140 53.050 -0.011 0.000 0.887 121 N CB 2.049 40.527 38.487 -0.014 0.000 1.323 121 N HN 0.056 nan 8.380 nan 0.000 0.509 122 A N 3.050 125.864 122.820 -0.010 0.000 1.902 122 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 122 A C 1.785 179.360 177.584 -0.016 0.000 1.181 122 A CA 1.747 53.777 52.037 -0.013 0.000 0.623 122 A CB -0.376 18.617 19.000 -0.012 0.000 0.818 122 A HN 0.754 nan 8.150 nan 0.000 0.443 123 E N 0.299 120.490 120.200 -0.014 0.000 2.110 123 E HA -0.048 4.301 4.350 -0.001 0.000 0.193 123 E C 1.937 178.527 176.600 -0.017 0.000 0.988 123 E CA 1.534 57.925 56.400 -0.015 0.000 0.804 123 E CB -0.458 29.234 29.700 -0.013 0.000 0.745 123 E HN 0.468 nan 8.360 nan 0.000 0.458 124 A N 0.385 123.195 122.820 -0.017 0.000 1.930 124 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 124 A C 2.165 179.737 177.584 -0.020 0.000 1.175 124 A CA 1.434 53.460 52.037 -0.019 0.000 0.627 124 A CB -0.727 18.260 19.000 -0.021 0.000 0.815 124 A HN 0.395 nan 8.150 nan 0.000 0.443 125 L N 0.407 121.618 121.223 -0.019 0.000 2.027 125 L HA -0.136 4.203 4.340 -0.001 0.000 0.206 125 L C 1.937 178.791 176.870 -0.026 0.000 1.074 125 L CA 2.842 57.669 54.840 -0.021 0.000 0.745 125 L CB -0.777 41.269 42.059 -0.021 0.000 0.898 125 L HN 0.491 nan 8.230 nan 0.000 0.433 126 D N -0.959 119.425 120.400 -0.026 0.000 2.149 126 D HA -0.280 4.359 4.640 -0.001 0.000 0.198 126 D C 2.266 178.550 176.300 -0.026 0.000 0.990 126 D CA 1.069 55.052 54.000 -0.028 0.000 0.839 126 D CB -0.038 40.746 40.800 -0.025 0.000 0.948 126 D HN 0.163 nan 8.370 nan 0.000 0.460 127 R N -0.315 120.171 120.500 -0.022 0.000 2.120 127 R HA 0.007 4.347 4.340 -0.001 0.000 0.234 127 R C 1.897 178.185 176.300 -0.019 0.000 1.123 127 R CA 0.885 56.974 56.100 -0.020 0.000 0.975 127 R CB -0.521 29.769 30.300 -0.017 0.000 0.866 127 R HN 0.333 nan 8.270 nan 0.000 0.446 128 I N -0.274 120.284 120.570 -0.019 0.000 3.228 128 I HA 0.157 4.327 4.170 -0.001 0.000 0.279 128 I C -0.054 176.052 176.117 -0.017 0.000 1.221 128 I CA 0.142 61.433 61.300 -0.015 0.000 1.458 128 I CB 0.203 38.195 38.000 -0.013 0.000 1.105 128 I HN 0.003 nan 8.210 nan 0.000 0.445 129 L N 2.601 123.808 121.223 -0.027 0.000 2.461 129 L HA 0.192 4.532 4.340 -0.001 0.000 0.272 129 L C -1.889 174.958 176.870 -0.039 0.000 1.197 129 L CA -1.678 53.139 54.840 -0.039 0.000 0.836 129 L CB -0.393 41.635 42.059 -0.051 0.000 1.105 129 L HN -0.027 nan 8.230 nan 0.000 0.477 130 P HA 0.046 nan 4.420 nan 0.000 0.264 130 P C -2.401 174.869 177.300 -0.051 0.000 1.183 130 P CA -0.618 62.456 63.100 -0.044 0.000 0.763 130 P CB -0.061 31.609 31.700 -0.049 0.000 0.807 131 P HA 0.028 nan 4.420 nan 0.000 0.267 131 P C 0.225 177.477 177.300 -0.080 0.000 1.200 131 P CA 0.076 63.140 63.100 -0.060 0.000 0.772 131 P CB 0.292 31.958 31.700 -0.057 0.000 0.855 132 I N 1.952 122.468 120.570 -0.090 0.000 2.813 132 I HA 0.096 4.266 4.170 -0.001 0.000 0.287 132 I C 0.617 176.619 176.117 -0.193 0.000 1.196 132 I CA 1.337 62.566 61.300 -0.118 0.000 1.421 132 I CB -0.248 37.690 38.000 -0.104 0.000 1.365 132 I HN 0.551 nan 8.210 nan 0.000 0.591 133 S N 5.885 121.441 115.700 -0.241 0.000 2.604 133 S HA 0.319 4.788 4.470 -0.001 0.000 0.296 133 S C -1.207 173.214 174.600 -0.298 0.000 1.097 133 S CA -1.022 56.936 58.200 -0.404 0.000 0.883 133 S CB 0.289 63.339 63.200 -0.250 0.000 1.081 133 S HN 0.367 nan 8.310 nan 0.000 0.448 134 Y N 1.241 121.535 120.300 -0.009 0.000 2.452 134 Y HA 0.671 5.221 4.550 -0.001 0.000 0.348 134 Y C 0.472 176.367 175.900 -0.007 0.000 0.985 134 Y CA -0.786 57.310 58.100 -0.007 0.000 1.214 134 Y CB 0.108 38.564 38.460 -0.006 0.000 1.136 134 Y HN 0.785 nan 8.280 nan 0.000 0.523 135 D N 0.000 120.475 120.400 0.125 0.000 6.856 135 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 135 D CA 0.000 54.048 54.000 0.081 0.000 0.868 135 D CB 0.000 40.820 40.800 0.033 0.000 0.688 135 D HN 0.000 nan 8.370 nan 0.000 0.683