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 2col_1_B DATA FIRST_RESID 79 DATA SEQUENCE TDSEEEIREA FRVFDKDGNG YISAAELRHV MTNLGEKLTD EEVDEMIREA DATA SEQUENCE DIDGDGQVNY EEFVQMM 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 79 T HA 0.000 nan 4.350 nan 0.000 0.228 79 T C 0.000 174.705 174.700 0.008 0.000 1.109 79 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 79 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 80 D N 2.094 122.504 120.400 0.015 0.000 2.329 80 D HA 0.465 5.105 4.640 -0.000 0.000 0.246 80 D C 1.065 177.386 176.300 0.035 0.000 1.111 80 D CA -0.287 53.733 54.000 0.032 0.000 0.941 80 D CB 1.078 41.908 40.800 0.051 0.000 1.169 80 D HN 0.577 nan 8.370 nan 0.000 0.441 81 S N 0.061 115.786 115.700 0.041 0.000 2.598 81 S HA -0.028 4.442 4.470 -0.000 0.000 0.256 81 S C 1.048 175.685 174.600 0.062 0.000 1.350 81 S CA -0.302 57.924 58.200 0.043 0.000 0.984 81 S CB 1.115 64.340 63.200 0.041 0.000 0.930 81 S HN 0.428 nan 8.310 nan 0.000 0.577 82 E N 0.818 121.057 120.200 0.065 0.000 2.107 82 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 82 E C 2.079 178.757 176.600 0.130 0.000 0.982 82 E CA 1.463 57.923 56.400 0.100 0.000 0.809 82 E CB -0.230 29.522 29.700 0.088 0.000 0.756 82 E HN 0.935 nan 8.360 nan 0.000 0.459 83 E N 0.142 120.395 120.200 0.089 0.000 2.208 83 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 83 E C 1.633 178.293 176.600 0.100 0.000 0.988 83 E CA 0.768 57.215 56.400 0.078 0.000 0.828 83 E CB -0.183 29.545 29.700 0.047 0.000 0.763 83 E HN 0.232 nan 8.360 nan 0.000 0.478 84 E N 0.934 121.195 120.200 0.101 0.000 2.106 84 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 84 E C 2.129 178.829 176.600 0.167 0.000 0.984 84 E CA 1.016 57.483 56.400 0.112 0.000 0.806 84 E CB -0.069 29.684 29.700 0.088 0.000 0.750 84 E HN 0.367 nan 8.360 nan 0.000 0.458 85 I N 0.800 121.487 120.570 0.194 0.000 2.439 85 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 85 I C 2.651 179.013 176.117 0.409 0.000 1.139 85 I CA 0.736 62.212 61.300 0.294 0.000 1.438 85 I CB -0.136 37.998 38.000 0.224 0.000 1.085 85 I HN 0.018 nan 8.210 nan 0.000 0.427 86 R N 1.342 122.041 120.500 0.331 0.000 2.090 86 R HA -0.160 4.180 4.340 -0.000 0.000 0.228 86 R C 2.009 178.452 176.300 0.238 0.000 1.110 86 R CA 1.372 57.640 56.100 0.280 0.000 0.973 86 R CB -0.013 30.315 30.300 0.047 0.000 0.869 86 R HN 0.368 nan 8.270 nan 0.000 0.440 87 E N 0.210 120.519 120.200 0.183 0.000 2.058 87 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 87 E C 1.989 178.698 176.600 0.181 0.000 0.997 87 E CA 1.397 57.883 56.400 0.144 0.000 0.801 87 E CB -0.176 29.590 29.700 0.111 0.000 0.746 87 E HN 0.471 nan 8.360 nan 0.000 0.450 88 A N 0.847 123.817 122.820 0.251 0.000 1.972 88 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 88 A C 1.975 179.772 177.584 0.355 0.000 1.169 88 A CA 1.047 53.279 52.037 0.325 0.000 0.635 88 A CB -0.691 18.556 19.000 0.411 0.000 0.810 88 A HN 0.348 nan 8.150 nan 0.000 0.446 89 F N 0.555 120.535 119.950 0.048 0.000 2.186 89 F HA -0.109 4.418 4.527 -0.001 0.000 0.299 89 F C 2.251 177.976 175.800 -0.125 0.000 1.090 89 F CA 1.632 59.384 58.000 -0.414 0.000 1.307 89 F CB -0.143 38.586 39.000 -0.453 0.000 1.019 89 F HN 0.108 nan 8.300 nan 0.000 0.489 90 R N -0.324 120.197 120.500 0.034 0.000 2.148 90 R HA -0.097 4.242 4.340 -0.000 0.000 0.227 90 R C 2.097 178.355 176.300 -0.070 0.000 1.103 90 R CA 1.191 57.264 56.100 -0.045 0.000 0.983 90 R CB -0.502 29.821 30.300 0.038 0.000 0.874 90 R HN 0.249 nan 8.270 nan 0.000 0.451 91 V N 0.268 120.186 119.914 0.008 0.000 2.332 91 V HA -0.250 3.869 4.120 -0.000 0.000 0.248 91 V C 1.746 177.785 176.094 -0.092 0.000 1.055 91 V CA 1.777 64.063 62.300 -0.024 0.000 1.038 91 V CB -0.464 31.361 31.823 0.003 0.000 0.651 91 V HN 0.167 nan 8.190 nan 0.000 0.450 92 F N 0.064 119.861 119.950 -0.254 0.000 2.163 92 F HA 0.008 4.535 4.527 -0.001 0.000 0.297 92 F C 1.536 177.153 175.800 -0.305 0.000 1.094 92 F CA 1.162 59.004 58.000 -0.264 0.000 1.290 92 F CB -0.299 38.490 39.000 -0.351 0.000 1.017 92 F HN 0.132 nan 8.300 nan 0.000 0.483 93 D N 0.710 120.944 120.400 -0.277 0.000 2.671 93 D HA 0.020 4.660 4.640 -0.000 0.000 0.228 93 D C 1.319 177.544 176.300 -0.124 0.000 1.102 93 D CA 0.231 54.075 54.000 -0.261 0.000 1.044 93 D CB -0.164 40.377 40.800 -0.432 0.000 1.113 93 D HN 0.091 nan 8.370 nan 0.000 0.480 94 K N 0.603 120.956 120.400 -0.079 0.000 2.052 94 K HA -0.177 4.143 4.320 -0.000 0.000 0.215 94 K C 0.997 177.567 176.600 -0.051 0.000 1.053 94 K CA 1.636 57.885 56.287 -0.064 0.000 0.934 94 K CB -0.019 32.444 32.500 -0.060 0.000 0.717 94 K HN 0.561 nan 8.250 nan 0.000 0.450 95 D N -1.754 118.625 120.400 -0.035 0.000 2.469 95 D HA 0.036 4.676 4.640 -0.000 0.000 0.278 95 D C 1.312 177.597 176.300 -0.026 0.000 1.231 95 D CA 0.151 54.137 54.000 -0.024 0.000 1.075 95 D CB -0.376 40.420 40.800 -0.007 0.000 1.121 95 D HN 0.037 nan 8.370 nan 0.000 0.571 96 G N 0.135 108.923 108.800 -0.020 0.000 2.771 96 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.214 96 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.214 96 G C 0.695 175.572 174.900 -0.039 0.000 1.331 96 G CA 1.042 46.126 45.100 -0.026 0.000 0.812 96 G HN 0.927 nan 8.290 nan 0.000 0.628 97 N N 1.448 120.124 118.700 -0.040 0.000 2.121 97 N HA 0.016 4.756 4.740 -0.000 0.000 0.260 97 N C 0.555 175.988 175.510 -0.129 0.000 1.229 97 N CA 0.808 53.801 53.050 -0.096 0.000 0.830 97 N CB 0.364 38.830 38.487 -0.034 0.000 1.073 97 N HN 0.292 nan 8.380 nan 0.000 0.465 98 G N 1.208 109.826 108.800 -0.303 0.000 3.717 98 G HA2 0.314 4.273 3.960 -0.000 0.000 0.258 98 G HA3 0.314 4.273 3.960 -0.000 0.000 0.258 98 G C -0.916 173.922 174.900 -0.104 0.000 1.088 98 G CA -0.474 44.538 45.100 -0.147 0.000 1.737 98 G HN 0.640 nan 8.290 nan 0.000 0.648 99 Y N -0.766 119.654 120.300 0.201 0.000 2.562 99 Y HA 0.478 5.027 4.550 -0.000 0.000 0.345 99 Y C -0.022 175.923 175.900 0.075 0.000 1.045 99 Y CA -1.385 56.824 58.100 0.182 0.000 1.028 99 Y CB 2.514 41.040 38.460 0.110 0.000 1.297 99 Y HN -0.053 nan 8.280 nan 0.000 0.463 100 I N 1.925 122.645 120.570 0.250 0.000 2.339 100 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 100 I C 0.100 176.288 176.117 0.117 0.000 0.994 100 I CA -0.252 61.108 61.300 0.099 0.000 1.191 100 I CB 1.526 39.556 38.000 0.050 0.000 1.343 100 I HN 0.494 nan 8.210 nan 0.000 0.458 101 S N 4.143 119.902 115.700 0.099 0.000 2.681 101 S HA 0.499 4.969 4.470 -0.000 0.000 0.270 101 S C 1.233 175.877 174.600 0.073 0.000 1.209 101 S CA 0.169 58.419 58.200 0.082 0.000 0.988 101 S CB 1.559 64.807 63.200 0.079 0.000 1.006 101 S HN 0.699 nan 8.310 nan 0.000 0.558 102 A N 1.465 124.317 122.820 0.053 0.000 1.970 102 A HA 0.283 4.603 4.320 -0.000 0.000 0.216 102 A C 2.198 179.799 177.584 0.028 0.000 1.170 102 A CA 1.423 53.484 52.037 0.040 0.000 0.645 102 A CB -1.239 17.775 19.000 0.023 0.000 0.816 102 A HN 1.061 nan 8.150 nan 0.000 0.447 103 A N -0.393 122.449 122.820 0.038 0.000 1.970 103 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 103 A C 1.877 179.527 177.584 0.111 0.000 1.170 103 A CA 1.588 53.645 52.037 0.034 0.000 0.645 103 A CB -0.328 18.717 19.000 0.076 0.000 0.816 103 A HN 0.535 nan 8.150 nan 0.000 0.447 104 E N -0.320 119.952 120.200 0.119 0.000 2.072 104 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 104 E C 1.922 178.590 176.600 0.114 0.000 0.985 104 E CA 0.819 57.297 56.400 0.130 0.000 0.801 104 E CB -0.144 29.607 29.700 0.085 0.000 0.750 104 E HN 0.567 nan 8.360 nan 0.000 0.452 105 L N 0.418 121.704 121.223 0.104 0.000 2.072 105 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 105 L C 2.637 179.531 176.870 0.040 0.000 1.079 105 L CA 1.114 56.021 54.840 0.112 0.000 0.752 105 L CB -0.211 41.928 42.059 0.133 0.000 0.906 105 L HN 0.118 nan 8.230 nan 0.000 0.436 106 R N -1.224 119.266 120.500 -0.017 0.000 2.159 106 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 106 R C 2.158 178.366 176.300 -0.153 0.000 1.131 106 R CA 1.287 57.327 56.100 -0.099 0.000 0.982 106 R CB -0.152 30.049 30.300 -0.164 0.000 0.868 106 R HN 0.484 nan 8.270 nan 0.000 0.453 107 H N -0.619 118.441 119.070 -0.016 0.000 2.372 107 H HA -0.013 4.543 4.556 -0.000 0.000 0.301 107 H C 2.194 177.485 175.328 -0.062 0.000 1.065 107 H CA 1.465 57.492 56.048 -0.035 0.000 1.364 107 H CB 0.011 29.751 29.762 -0.037 0.000 1.406 107 H HN 0.034 nan 8.280 nan 0.000 0.521 108 V N 1.265 121.197 119.914 0.030 0.000 2.343 108 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 108 V C 2.530 178.577 176.094 -0.077 0.000 1.051 108 V CA 1.419 63.657 62.300 -0.102 0.000 1.036 108 V CB -0.347 31.325 31.823 -0.251 0.000 0.654 108 V HN 0.285 nan 8.190 nan 0.000 0.451 109 M N -0.731 118.849 119.600 -0.033 0.000 2.132 109 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 109 M C 2.298 178.588 176.300 -0.017 0.000 1.065 109 M CA 1.829 57.119 55.300 -0.017 0.000 1.122 109 M CB -1.889 30.712 32.600 0.002 0.000 1.365 109 M HN 0.329 nan 8.290 nan 0.000 0.411 110 T N 1.075 115.618 114.554 -0.017 0.000 2.652 110 T HA -0.149 4.200 4.350 -0.000 0.000 0.267 110 T C 1.698 176.396 174.700 -0.002 0.000 1.039 110 T CA 1.849 63.943 62.100 -0.010 0.000 1.153 110 T CB -0.472 68.391 68.868 -0.009 0.000 0.863 110 T HN 0.472 nan 8.240 nan 0.000 0.428 111 N N 0.515 119.216 118.700 0.001 0.000 2.205 111 N HA -0.013 4.726 4.740 -0.000 0.000 0.186 111 N C 1.169 176.665 175.510 -0.023 0.000 1.015 111 N CA 0.727 53.772 53.050 -0.010 0.000 0.862 111 N CB -0.185 38.288 38.487 -0.023 0.000 0.986 111 N HN 0.309 nan 8.380 nan 0.000 0.429 112 L N -0.363 120.842 121.223 -0.031 0.000 2.653 112 L HA 0.225 4.565 4.340 -0.000 0.000 0.232 112 L C 1.021 177.884 176.870 -0.013 0.000 1.169 112 L CA -0.103 54.721 54.840 -0.027 0.000 0.951 112 L CB 0.002 42.037 42.059 -0.039 0.000 1.181 112 L HN 0.261 nan 8.230 nan 0.000 0.460 113 G N -0.205 108.589 108.800 -0.009 0.000 2.157 113 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.239 113 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.239 113 G C -0.038 174.860 174.900 -0.003 0.000 0.982 113 G CA -0.432 44.666 45.100 -0.005 0.000 0.650 113 G HN 0.310 nan 8.290 nan 0.000 0.527 114 E N 0.322 120.520 120.200 -0.004 0.000 2.185 114 E HA 0.486 4.836 4.350 -0.000 0.000 0.261 114 E C -0.494 176.103 176.600 -0.007 0.000 0.879 114 E CA -0.803 55.596 56.400 -0.002 0.000 0.756 114 E CB 1.564 31.266 29.700 0.003 0.000 1.152 114 E HN 0.131 nan 8.360 nan 0.000 0.416 115 K N 2.532 122.928 120.400 -0.007 0.000 2.262 115 K HA 0.450 4.770 4.320 -0.000 0.000 0.282 115 K C -0.326 176.267 176.600 -0.012 0.000 1.066 115 K CA -0.082 56.197 56.287 -0.013 0.000 0.901 115 K CB 0.518 33.012 32.500 -0.011 0.000 1.089 115 K HN 0.332 nan 8.250 nan 0.000 0.476 116 L N 1.601 122.814 121.223 -0.017 0.000 2.341 116 L HA 0.518 4.857 4.340 -0.000 0.000 0.267 116 L C 0.461 177.319 176.870 -0.019 0.000 1.009 116 L CA -1.047 53.785 54.840 -0.013 0.000 0.819 116 L CB 2.162 44.217 42.059 -0.007 0.000 1.323 116 L HN 0.661 nan 8.230 nan 0.000 0.425 117 T N -3.617 110.929 114.554 -0.013 0.000 2.828 117 T HA 0.099 4.449 4.350 -0.000 0.000 0.290 117 T C 0.565 175.256 174.700 -0.016 0.000 1.019 117 T CA -0.633 61.458 62.100 -0.014 0.000 1.031 117 T CB 0.911 69.774 68.868 -0.009 0.000 1.001 117 T HN 0.499 nan 8.240 nan 0.000 0.531 118 D N -0.094 120.296 120.400 -0.017 0.000 2.149 118 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 118 D C 1.868 178.164 176.300 -0.007 0.000 0.990 118 D CA 1.341 55.332 54.000 -0.015 0.000 0.839 118 D CB -0.240 40.552 40.800 -0.013 0.000 0.948 118 D HN 0.858 nan 8.370 nan 0.000 0.460 119 E N 0.601 120.798 120.200 -0.005 0.000 2.023 119 E HA -0.224 4.125 4.350 -0.000 0.000 0.196 119 E C 1.714 178.315 176.600 0.001 0.000 1.003 119 E CA 1.229 57.628 56.400 -0.001 0.000 0.809 119 E CB 0.069 29.768 29.700 -0.002 0.000 0.755 119 E HN 0.305 nan 8.360 nan 0.000 0.449 120 E N -0.275 119.926 120.200 0.001 0.000 2.150 120 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 120 E C 2.129 178.735 176.600 0.010 0.000 0.985 120 E CA 0.916 57.319 56.400 0.005 0.000 0.814 120 E CB 0.177 29.880 29.700 0.004 0.000 0.752 120 E HN 0.130 nan 8.360 nan 0.000 0.466 121 V N 1.515 121.432 119.914 0.005 0.000 2.261 121 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 121 V C 2.079 178.184 176.094 0.018 0.000 1.047 121 V CA 2.188 64.495 62.300 0.011 0.000 1.015 121 V CB -0.447 31.374 31.823 -0.003 0.000 0.642 121 V HN 0.283 nan 8.190 nan 0.000 0.446 122 D N -0.239 120.168 120.400 0.012 0.000 2.218 122 D HA -0.193 4.447 4.640 -0.000 0.000 0.204 122 D C 2.081 178.390 176.300 0.015 0.000 0.976 122 D CA 1.282 55.290 54.000 0.013 0.000 0.853 122 D CB -0.045 40.759 40.800 0.007 0.000 0.939 122 D HN 0.558 nan 8.370 nan 0.000 0.481 123 E N -0.918 119.291 120.200 0.014 0.000 2.152 123 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 123 E C 2.140 178.752 176.600 0.021 0.000 0.983 123 E CA 0.606 57.015 56.400 0.014 0.000 0.818 123 E CB 0.012 29.718 29.700 0.011 0.000 0.758 123 E HN 0.427 nan 8.360 nan 0.000 0.467 124 M N 0.199 119.817 119.600 0.030 0.000 2.156 124 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 124 M C 2.048 178.375 176.300 0.045 0.000 1.067 124 M CA 0.845 56.171 55.300 0.042 0.000 1.131 124 M CB -0.045 32.591 32.600 0.061 0.000 1.368 124 M HN 0.136 nan 8.290 nan 0.000 0.416 125 I N 0.116 120.713 120.570 0.045 0.000 2.142 125 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 125 I C 2.465 178.599 176.117 0.029 0.000 1.078 125 I CA 1.587 62.914 61.300 0.045 0.000 1.343 125 I CB -1.290 36.733 38.000 0.039 0.000 1.046 125 I HN 0.376 nan 8.210 nan 0.000 0.405 126 R N 0.668 121.180 120.500 0.020 0.000 2.103 126 R HA -0.223 4.116 4.340 -0.000 0.000 0.242 126 R C 2.191 178.496 176.300 0.009 0.000 1.142 126 R CA 1.598 57.704 56.100 0.011 0.000 0.960 126 R CB -0.178 30.127 30.300 0.008 0.000 0.858 126 R HN 0.298 nan 8.270 nan 0.000 0.439 127 E N -0.339 119.868 120.200 0.012 0.000 2.268 127 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 127 E C 1.157 177.759 176.600 0.004 0.000 0.995 127 E CA 1.199 57.603 56.400 0.007 0.000 0.836 127 E CB 0.232 29.938 29.700 0.009 0.000 0.763 127 E HN 0.494 nan 8.360 nan 0.000 0.491 128 A N 0.259 123.087 122.820 0.013 0.000 2.167 128 A HA 0.002 4.322 4.320 -0.000 0.000 0.208 128 A C 0.952 178.546 177.584 0.017 0.000 1.198 128 A CA -0.030 52.014 52.037 0.013 0.000 0.863 128 A CB 0.195 19.213 19.000 0.030 0.000 0.904 128 A HN 0.012 nan 8.150 nan 0.000 0.484 129 D N 1.131 121.540 120.400 0.016 0.000 2.540 129 D HA 0.130 4.770 4.640 -0.000 0.000 0.237 129 D C 1.076 177.375 176.300 -0.001 0.000 1.181 129 D CA -0.009 53.996 54.000 0.009 0.000 1.119 129 D CB -0.550 40.251 40.800 0.003 0.000 1.119 129 D HN 0.451 nan 8.370 nan 0.000 0.498 130 I N 1.163 121.732 120.570 -0.001 0.000 2.208 130 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 130 I C 1.775 177.887 176.117 -0.009 0.000 1.097 130 I CA 1.343 62.639 61.300 -0.007 0.000 1.363 130 I CB -0.197 37.798 38.000 -0.008 0.000 1.051 130 I HN 0.324 nan 8.210 nan 0.000 0.413 131 D N 0.477 120.870 120.400 -0.011 0.000 2.347 131 D HA 0.023 4.663 4.640 -0.000 0.000 0.213 131 D C 1.613 177.901 176.300 -0.020 0.000 0.985 131 D CA 0.826 54.817 54.000 -0.015 0.000 0.879 131 D CB -0.163 40.626 40.800 -0.019 0.000 0.919 131 D HN 0.381 nan 8.370 nan 0.000 0.526 132 G N 1.359 110.147 108.800 -0.020 0.000 2.148 132 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 132 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 132 G C 0.547 175.428 174.900 -0.031 0.000 0.981 132 G CA 0.513 45.601 45.100 -0.021 0.000 0.670 132 G HN 0.572 nan 8.290 nan 0.000 0.528 133 D N -0.085 120.285 120.400 -0.049 0.000 2.336 133 D HA 0.357 4.997 4.640 -0.000 0.000 0.229 133 D C 1.837 178.094 176.300 -0.072 0.000 1.061 133 D CA 0.593 54.551 54.000 -0.071 0.000 0.875 133 D CB -0.660 40.070 40.800 -0.117 0.000 0.904 133 D HN 1.575 nan 8.370 nan 0.000 0.525 134 G N 0.134 108.906 108.800 -0.046 0.000 2.179 134 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 134 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 134 G C 0.037 174.921 174.900 -0.027 0.000 0.977 134 G CA 0.553 45.635 45.100 -0.030 0.000 0.641 134 G HN 0.725 nan 8.290 nan 0.000 0.533 135 Q N -1.199 118.570 119.800 -0.052 0.000 2.501 135 Q HA 0.734 5.074 4.340 -0.000 0.000 0.288 135 Q C -1.193 174.810 176.000 0.004 0.000 1.051 135 Q CA -1.184 54.603 55.803 -0.027 0.000 0.788 135 Q CB 2.487 31.178 28.738 -0.080 0.000 1.469 135 Q HN 0.362 nan 8.270 nan 0.000 0.416 136 V N 2.796 122.768 119.914 0.098 0.000 2.328 136 V HA 0.214 4.334 4.120 -0.000 0.000 0.278 136 V C 0.207 176.496 176.094 0.326 0.000 1.021 136 V CA -0.554 61.848 62.300 0.170 0.000 0.838 136 V CB 0.374 32.312 31.823 0.193 0.000 0.999 136 V HN 0.863 nan 8.190 nan 0.000 0.447 137 N N 3.338 122.221 118.700 0.306 0.000 2.374 137 N HA 0.086 4.826 4.740 -0.000 0.000 0.284 137 N C 1.000 176.697 175.510 0.313 0.000 1.280 137 N CA -0.552 52.794 53.050 0.493 0.000 0.963 137 N CB 0.849 39.606 38.487 0.450 0.000 1.141 137 N HN 0.385 nan 8.380 nan 0.000 0.565 138 Y N 0.105 120.368 120.300 -0.062 0.000 2.089 138 Y HA -0.200 4.350 4.550 -0.000 0.000 0.282 138 Y C 2.616 178.423 175.900 -0.154 0.000 1.139 138 Y CA 1.930 59.751 58.100 -0.464 0.000 1.123 138 Y CB -0.609 37.570 38.460 -0.468 0.000 0.980 138 Y HN 0.753 nan 8.280 nan 0.000 0.493 139 E N 0.131 120.244 120.200 -0.146 0.000 2.097 139 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 139 E C 1.784 178.313 176.600 -0.118 0.000 1.000 139 E CA 1.871 58.169 56.400 -0.171 0.000 0.804 139 E CB -0.166 29.510 29.700 -0.040 0.000 0.740 139 E HN 0.700 nan 8.360 nan 0.000 0.454 140 E N -0.637 119.553 120.200 -0.016 0.000 2.347 140 E HA -0.138 4.211 4.350 -0.000 0.000 0.196 140 E C 1.675 178.291 176.600 0.027 0.000 1.008 140 E CA 0.476 56.880 56.400 0.008 0.000 0.852 140 E CB -0.122 29.606 29.700 0.047 0.000 0.783 140 E HN 0.313 nan 8.360 nan 0.000 0.505 141 F N 1.327 121.203 119.950 -0.124 0.000 2.179 141 F HA -0.126 4.401 4.527 -0.000 0.000 0.292 141 F C 2.225 177.918 175.800 -0.177 0.000 1.089 141 F CA 1.043 58.980 58.000 -0.105 0.000 1.295 141 F CB -0.173 38.850 39.000 0.038 0.000 1.041 141 F HN -0.091 nan 8.300 nan 0.000 0.487 142 V N -0.809 118.993 119.914 -0.187 0.000 2.427 142 V HA -0.234 3.885 4.120 -0.000 0.000 0.248 142 V C 1.962 177.917 176.094 -0.231 0.000 1.051 142 V CA 2.178 64.313 62.300 -0.274 0.000 1.048 142 V CB -1.169 30.417 31.823 -0.395 0.000 0.666 142 V HN 0.511 nan 8.190 nan 0.000 0.456 143 Q N -0.536 119.152 119.800 -0.187 0.000 2.432 143 Q HA 0.106 4.445 4.340 -0.000 0.000 0.205 143 Q C 2.072 177.993 176.000 -0.131 0.000 0.945 143 Q CA 0.951 56.673 55.803 -0.135 0.000 0.924 143 Q CB -0.232 28.447 28.738 -0.099 0.000 1.016 143 Q HN 0.764 nan 8.270 nan 0.000 0.503 144 M N -0.077 119.420 119.600 -0.171 0.000 2.521 144 M HA -0.123 4.357 4.480 -0.000 0.000 0.260 144 M C -0.442 175.772 176.300 -0.143 0.000 1.068 144 M CA 0.668 55.873 55.300 -0.158 0.000 1.060 144 M CB 0.187 32.654 32.600 -0.221 0.000 1.398 144 M HN 0.148 nan 8.290 nan 0.000 0.473 145 M N 0.000 119.509 119.600 -0.152 0.000 2.572 145 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 145 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 145 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 145 M HN 0.000 nan 8.290 nan 0.000 0.411