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 3nii_1_A DATA FIRST_RESID 115 DATA SEQUENCE VHKHTGRNCG RKFKIGEPLY RCHECGCDDT CVLCIHCFNP KDHVNHHVCT DATA SEQUENCE DICTEFTSGI CDCGDEEAWN SPLHCKAEE 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 115 V HA 0.000 nan 4.120 nan 0.000 0.244 115 V C 0.000 175.881 176.094 -0.355 0.000 1.182 115 V CA 0.000 62.057 62.300 -0.405 0.000 1.235 115 V CB 0.000 31.685 31.823 -0.230 0.000 1.184 116 H N -0.070 118.953 119.070 -0.078 0.000 2.543 116 H HA 0.177 4.735 4.556 0.003 0.000 0.269 116 H C 0.457 175.826 175.328 0.068 0.000 1.005 116 H CA -0.079 55.946 56.048 -0.039 0.000 1.146 116 H CB 0.080 29.765 29.762 -0.129 0.000 1.353 116 H HN 0.501 nan 8.280 nan 0.000 0.595 117 K N 1.592 122.032 120.400 0.068 0.000 2.414 117 K HA 0.000 4.322 4.320 0.003 0.000 0.272 117 K C 0.295 176.948 176.600 0.090 0.000 0.993 117 K CA 0.318 56.623 56.287 0.029 0.000 0.964 117 K CB 0.197 32.675 32.500 -0.035 0.000 0.925 117 K HN 0.550 nan 8.250 nan 0.000 0.487 118 H N -2.154 116.932 119.070 0.026 0.000 3.074 118 H HA 0.151 4.708 4.556 0.003 0.000 0.227 118 H C -0.967 174.374 175.328 0.021 0.000 1.365 118 H CA -0.718 55.345 56.048 0.025 0.000 1.078 118 H CB -0.467 29.317 29.762 0.037 0.000 2.347 118 H HN 0.316 nan 8.280 nan 0.000 0.567 119 T N 1.281 115.761 114.554 -0.123 0.000 2.819 119 T HA 0.252 4.604 4.350 0.003 0.000 0.282 119 T C 1.596 176.292 174.700 -0.007 0.000 1.013 119 T CA 1.731 63.774 62.100 -0.096 0.000 1.159 119 T CB 0.126 68.956 68.868 -0.063 0.000 1.007 119 T HN 1.140 nan 8.240 nan 0.000 0.514 120 G N 3.000 111.804 108.800 0.006 0.000 2.176 120 G HA2 -0.256 3.706 3.960 0.003 0.000 0.253 120 G HA3 -0.256 3.706 3.960 0.003 0.000 0.253 120 G C 0.079 175.024 174.900 0.076 0.000 0.979 120 G CA 0.338 45.461 45.100 0.037 0.000 0.641 120 G HN 1.060 nan 8.290 nan 0.000 0.530 121 R N -0.880 119.705 120.500 0.141 0.000 2.781 121 R HA 0.618 4.960 4.340 0.003 0.000 0.268 121 R C -0.067 176.388 176.300 0.259 0.000 1.047 121 R CA -0.582 55.612 56.100 0.157 0.000 0.925 121 R CB 0.141 30.506 30.300 0.109 0.000 1.246 121 R HN 0.229 nan 8.270 nan 0.000 0.456 122 N N 0.005 118.778 118.700 0.120 0.000 2.444 122 N HA -0.028 4.714 4.740 0.003 0.000 0.255 122 N C 0.400 175.732 175.510 -0.297 0.000 1.255 122 N CA -0.261 52.800 53.050 0.018 0.000 0.933 122 N CB 1.410 39.910 38.487 0.022 0.000 1.143 122 N HN 0.712 nan 8.380 nan 0.000 0.453 123 C N 1.180 120.088 119.300 -0.654 0.000 2.496 123 C HA 0.146 4.609 4.460 0.003 0.000 0.281 123 C C 2.021 176.842 174.990 -0.281 0.000 1.250 123 C CA 2.043 60.586 59.018 -0.792 0.000 1.717 123 C CB -1.906 25.497 27.740 -0.562 0.000 2.082 123 C HN 0.979 nan 8.230 nan 0.000 0.472 124 G N 0.547 109.253 108.800 -0.157 0.000 2.168 124 G HA2 -0.327 3.635 3.960 0.003 0.000 0.263 124 G HA3 -0.327 3.635 3.960 0.003 0.000 0.263 124 G C 0.431 175.266 174.900 -0.107 0.000 0.977 124 G CA 0.663 45.711 45.100 -0.087 0.000 0.659 124 G HN 0.971 nan 8.290 nan 0.000 0.533 125 R N 0.431 120.836 120.500 -0.158 0.000 2.480 125 R HA 0.278 4.620 4.340 0.003 0.000 0.303 125 R C 0.626 176.735 176.300 -0.319 0.000 0.985 125 R CA 0.159 56.141 56.100 -0.197 0.000 1.051 125 R CB 0.211 30.392 30.300 -0.198 0.000 0.935 125 R HN 0.200 nan 8.270 nan 0.000 0.410 126 K N 4.730 125.013 120.400 -0.196 0.000 2.322 126 K HA 0.087 4.409 4.320 0.003 0.000 0.283 126 K C -1.083 175.405 176.600 -0.186 0.000 1.042 126 K CA -0.049 56.155 56.287 -0.139 0.000 0.958 126 K CB 0.406 32.888 32.500 -0.030 0.000 0.984 126 K HN 0.315 nan 8.250 nan 0.000 0.473 127 F N 3.223 123.189 119.950 0.026 0.000 2.429 127 F HA 0.266 4.794 4.527 0.001 0.000 0.348 127 F C 0.826 176.632 175.800 0.011 0.000 1.109 127 F CA 0.071 58.083 58.000 0.019 0.000 1.232 127 F CB 0.902 39.911 39.000 0.015 0.000 1.157 127 F HN 0.337 nan 8.300 nan 0.000 0.564 128 K N 2.740 123.257 120.400 0.195 0.000 2.185 128 K HA 0.495 4.817 4.320 0.003 0.000 0.240 128 K C -0.753 175.904 176.600 0.094 0.000 0.983 128 K CA -1.091 55.261 56.287 0.108 0.000 0.873 128 K CB 1.381 33.923 32.500 0.069 0.000 1.118 128 K HN 0.275 nan 8.250 nan 0.000 0.441 129 I N 1.932 122.530 120.570 0.048 0.000 2.741 129 I HA -0.049 4.123 4.170 0.003 0.000 0.288 129 I C 1.418 177.549 176.117 0.023 0.000 1.192 129 I CA 1.107 62.420 61.300 0.022 0.000 1.426 129 I CB -0.839 37.159 38.000 -0.003 0.000 1.367 129 I HN 1.065 nan 8.210 nan 0.000 0.563 130 G N 4.961 113.768 108.800 0.012 0.000 2.217 130 G HA2 -0.211 3.751 3.960 0.003 0.000 0.246 130 G HA3 -0.211 3.751 3.960 0.003 0.000 0.246 130 G C 0.244 175.150 174.900 0.011 0.000 0.990 130 G CA -0.279 44.824 45.100 0.006 0.000 0.627 130 G HN 0.625 nan 8.290 nan 0.000 0.522 131 E N 1.658 121.882 120.200 0.040 0.000 2.373 131 E HA 0.416 4.768 4.350 0.003 0.000 0.263 131 E C -2.430 174.181 176.600 0.018 0.000 1.073 131 E CA -1.655 54.786 56.400 0.068 0.000 0.894 131 E CB 1.021 30.822 29.700 0.168 0.000 1.008 131 E HN 0.195 nan 8.360 nan 0.000 0.420 132 P HA 0.133 nan 4.420 nan 0.000 0.280 132 P C -1.077 176.148 177.300 -0.125 0.000 1.244 132 P CA -0.345 62.676 63.100 -0.132 0.000 0.784 132 P CB 0.412 32.032 31.700 -0.134 0.000 0.913 133 L N 1.257 122.254 121.223 -0.377 0.000 2.365 133 L HA 0.672 5.014 4.340 0.003 0.000 0.273 133 L C -1.246 175.362 176.870 -0.437 0.000 1.000 133 L CA -0.865 53.725 54.840 -0.416 0.000 0.819 133 L CB 1.419 42.987 42.059 -0.818 0.000 1.284 133 L HN 0.201 nan 8.230 nan 0.000 0.418 134 Y N 1.636 121.833 120.300 -0.172 0.000 2.335 134 Y HA 0.746 5.296 4.550 0.001 0.000 0.338 134 Y C 0.102 175.970 175.900 -0.053 0.000 0.977 134 Y CA -0.418 57.533 58.100 -0.249 0.000 1.114 134 Y CB 2.016 40.154 38.460 -0.537 0.000 1.182 134 Y HN 0.582 nan 8.280 nan 0.000 0.463 135 R N 1.546 122.083 120.500 0.063 0.000 2.740 135 R HA 0.721 5.063 4.340 0.003 0.000 0.282 135 R C -1.621 174.782 176.300 0.173 0.000 0.969 135 R CA -0.595 55.600 56.100 0.158 0.000 0.918 135 R CB 1.866 32.213 30.300 0.079 0.000 1.175 135 R HN 0.757 nan 8.270 nan 0.000 0.464 136 C N 2.587 122.051 119.300 0.272 0.000 2.396 136 C HA 0.304 4.766 4.460 0.003 0.000 0.321 136 C C 1.468 176.634 174.990 0.293 0.000 1.233 136 C CA -0.508 58.677 59.018 0.278 0.000 1.440 136 C CB 0.384 28.284 27.740 0.266 0.000 2.110 136 C HN 1.089 nan 8.230 nan 0.000 0.473 137 H N 3.015 122.196 119.070 0.185 0.000 2.319 137 H HA -0.118 4.439 4.556 0.002 0.000 0.299 137 H C 1.899 177.296 175.328 0.115 0.000 1.092 137 H CA 2.918 59.041 56.048 0.125 0.000 1.302 137 H CB 0.535 30.355 29.762 0.097 0.000 1.373 137 H HN 0.834 nan 8.280 nan 0.000 0.497 138 E N -0.848 119.408 120.200 0.093 0.000 2.122 138 E HA -0.070 4.282 4.350 0.003 0.000 0.190 138 E C 2.463 179.115 176.600 0.086 0.000 0.977 138 E CA 0.963 57.354 56.400 -0.015 0.000 0.820 138 E CB -0.798 28.833 29.700 -0.114 0.000 0.770 138 E HN 0.502 nan 8.360 nan 0.000 0.462 139 C N 1.734 121.193 119.300 0.265 0.000 2.475 139 C HA 0.209 4.671 4.460 0.003 0.000 0.279 139 C C 1.667 176.984 174.990 0.544 0.000 1.322 139 C CA 0.232 59.512 59.018 0.436 0.000 1.734 139 C CB -1.068 27.024 27.740 0.586 0.000 2.005 139 C HN 0.426 nan 8.230 nan 0.000 0.495 140 G N -0.510 108.547 108.800 0.429 0.000 2.334 140 G HA2 0.233 4.195 3.960 0.003 0.000 0.261 140 G HA3 0.233 4.195 3.960 0.003 0.000 0.261 140 G C 0.898 175.767 174.900 -0.052 0.000 1.257 140 G CA -0.004 45.169 45.100 0.121 0.000 0.935 140 G HN 0.507 nan 8.290 nan 0.000 0.480 141 C N 2.521 121.715 119.300 -0.178 0.000 2.393 141 C HA -0.024 4.438 4.460 0.003 0.000 0.276 141 C C 1.245 176.157 174.990 -0.131 0.000 1.215 141 C CA 1.827 60.757 59.018 -0.145 0.000 1.743 141 C CB -0.899 26.721 27.740 -0.200 0.000 2.044 141 C HN 0.907 nan 8.230 nan 0.000 0.464 142 D N -1.682 118.623 120.400 -0.159 0.000 2.732 142 D HA 0.320 4.962 4.640 0.003 0.000 0.292 142 D C -0.104 176.137 176.300 -0.098 0.000 1.135 142 D CA -0.071 53.863 54.000 -0.110 0.000 1.071 142 D CB 0.249 40.994 40.800 -0.092 0.000 1.457 142 D HN 0.355 nan 8.370 nan 0.000 0.547 143 D N -2.375 117.991 120.400 -0.057 0.000 2.349 143 D HA -0.002 4.640 4.640 0.003 0.000 0.224 143 D C 1.221 177.498 176.300 -0.039 0.000 1.029 143 D CA 0.503 54.486 54.000 -0.028 0.000 0.879 143 D CB -0.216 40.582 40.800 -0.003 0.000 0.906 143 D HN 0.413 nan 8.370 nan 0.000 0.528 144 T N -3.054 111.462 114.554 -0.063 0.000 3.081 144 T HA 0.102 4.454 4.350 0.003 0.000 0.250 144 T C 0.694 175.351 174.700 -0.072 0.000 1.100 144 T CA -0.445 61.621 62.100 -0.056 0.000 1.038 144 T CB -0.755 68.084 68.868 -0.049 0.000 0.962 144 T HN 0.142 nan 8.240 nan 0.000 0.516 145 C N 3.695 122.908 119.300 -0.146 0.000 2.566 145 C HA 0.706 5.168 4.460 0.003 0.000 0.393 145 C C 0.615 175.598 174.990 -0.013 0.000 1.309 145 C CA -1.211 57.638 59.018 -0.283 0.000 1.801 145 C CB -1.071 26.231 27.740 -0.730 0.000 2.493 145 C HN 0.581 nan 8.230 nan 0.000 0.575 146 V N 2.891 122.934 119.914 0.215 0.000 3.078 146 V HA 0.822 4.945 4.120 0.003 0.000 0.311 146 V C -0.896 175.581 176.094 0.640 0.000 1.138 146 V CA -0.871 61.675 62.300 0.410 0.000 1.007 146 V CB 1.756 33.692 31.823 0.188 0.000 1.045 146 V HN 0.676 nan 8.190 nan 0.000 0.432 147 L N 2.335 123.898 121.223 0.568 0.000 2.370 147 L HA 0.747 5.089 4.340 0.003 0.000 0.266 147 L C 0.324 177.551 176.870 0.595 0.000 1.002 147 L CA -0.536 54.610 54.840 0.511 0.000 0.818 147 L CB 2.035 44.315 42.059 0.369 0.000 1.325 147 L HN 1.147 nan 8.230 nan 0.000 0.418 148 C N 0.312 119.885 119.300 0.456 0.000 2.470 148 C HA 0.375 4.837 4.460 0.003 0.000 0.350 148 C C 1.828 176.938 174.990 0.200 0.000 1.341 148 C CA -0.613 58.628 59.018 0.371 0.000 2.440 148 C CB 0.483 28.204 27.740 -0.033 0.000 2.295 148 C HN 0.979 nan 8.230 nan 0.000 0.645 149 I N 0.658 121.268 120.570 0.066 0.000 2.361 149 I HA -0.158 4.015 4.170 0.003 0.000 0.251 149 I C 2.322 178.348 176.117 -0.151 0.000 1.133 149 I CA 1.439 62.706 61.300 -0.056 0.000 1.413 149 I CB -0.335 37.635 38.000 -0.049 0.000 1.073 149 I HN 0.725 nan 8.210 nan 0.000 0.424 150 H N -0.756 118.305 119.070 -0.016 0.000 2.495 150 H HA -0.019 4.539 4.556 0.003 0.000 0.287 150 H C 2.219 177.567 175.328 0.034 0.000 1.033 150 H CA 1.278 57.288 56.048 -0.062 0.000 1.307 150 H CB -0.266 29.344 29.762 -0.253 0.000 1.401 150 H HN 0.457 nan 8.280 nan 0.000 0.555 151 C N -0.161 119.224 119.300 0.141 0.000 2.487 151 C HA 0.122 4.584 4.460 0.003 0.000 0.311 151 C C 1.299 176.321 174.990 0.053 0.000 1.367 151 C CA -0.757 58.340 59.018 0.132 0.000 1.865 151 C CB -0.723 27.125 27.740 0.180 0.000 2.277 151 C HN 0.324 nan 8.230 nan 0.000 0.521 152 F N 3.637 123.503 119.950 -0.141 0.000 2.590 152 F HA 0.089 4.613 4.527 -0.004 0.000 0.389 152 F C 0.317 176.006 175.800 -0.186 0.000 1.049 152 F CA 0.480 58.330 58.000 -0.251 0.000 1.199 152 F CB -0.159 38.433 39.000 -0.681 0.000 1.058 152 F HN 0.270 nan 8.300 nan 0.000 0.556 153 N N 8.293 126.569 118.700 -0.706 0.000 2.476 153 N HA 0.310 5.052 4.740 0.003 0.000 0.257 153 N C -1.753 173.286 175.510 -0.785 0.000 0.970 153 N CA -2.031 50.685 53.050 -0.556 0.000 0.938 153 N CB 1.387 39.687 38.487 -0.311 0.000 1.144 153 N HN 0.294 nan 8.380 nan 0.000 0.500 154 P HA -0.198 nan 4.420 nan 0.000 0.218 154 P C 0.419 177.567 177.300 -0.253 0.000 1.146 154 P CA 1.289 64.203 63.100 -0.311 0.000 0.813 154 P CB 0.285 31.964 31.700 -0.035 0.000 0.778 155 K N -0.478 119.764 120.400 -0.264 0.000 2.280 155 K HA -0.112 4.210 4.320 0.003 0.000 0.202 155 K C 1.430 177.836 176.600 -0.323 0.000 1.047 155 K CA 1.040 57.184 56.287 -0.238 0.000 0.942 155 K CB -0.311 32.067 32.500 -0.203 0.000 0.739 155 K HN 0.147 nan 8.250 nan 0.000 0.457 156 D N -0.319 119.788 120.400 -0.489 0.000 2.323 156 D HA -0.043 4.599 4.640 0.003 0.000 0.209 156 D C 0.643 176.327 176.300 -1.027 0.000 0.973 156 D CA 0.965 54.527 54.000 -0.730 0.000 0.874 156 D CB 0.269 40.475 40.800 -0.991 0.000 0.930 156 D HN 0.338 nan 8.370 nan 0.000 0.521 157 H N -0.365 118.432 119.070 -0.455 0.000 2.637 157 H HA 0.202 4.757 4.556 -0.001 0.000 0.245 157 H C -0.131 174.959 175.328 -0.396 0.000 1.190 157 H CA -0.220 55.476 56.048 -0.587 0.000 0.934 157 H CB 0.485 30.180 29.762 -0.112 0.000 1.950 157 H HN -0.164 nan 8.280 nan 0.000 0.614 158 V N 2.847 122.586 119.914 -0.291 0.000 2.458 158 V HA -0.123 3.999 4.120 0.003 0.000 0.287 158 V C 0.891 176.972 176.094 -0.022 0.000 1.009 158 V CA 0.376 62.611 62.300 -0.109 0.000 1.091 158 V CB -0.128 31.637 31.823 -0.097 0.000 0.960 158 V HN 0.669 nan 8.190 nan 0.000 0.476 159 N N 1.827 120.548 118.700 0.036 0.000 2.778 159 N HA -0.198 4.544 4.740 0.003 0.000 0.249 159 N C 0.316 175.873 175.510 0.077 0.000 1.069 159 N CA 1.081 54.155 53.050 0.041 0.000 0.831 159 N CB -1.397 37.110 38.487 0.033 0.000 1.142 159 N HN 0.906 nan 8.380 nan 0.000 0.573 160 H N -0.375 118.687 119.070 -0.012 0.000 2.603 160 H HA 0.107 4.668 4.556 0.009 0.000 0.370 160 H C 0.183 175.462 175.328 -0.082 0.000 1.225 160 H CA -0.270 55.786 56.048 0.013 0.000 1.410 160 H CB 0.449 30.339 29.762 0.214 0.000 1.495 160 H HN 0.195 nan 8.280 nan 0.000 0.602 161 H N 0.776 119.993 119.070 0.245 0.000 2.982 161 H HA 0.150 4.711 4.556 0.009 0.000 0.261 161 H C -0.539 174.890 175.328 0.168 0.000 1.603 161 H CA -0.368 55.774 56.048 0.157 0.000 1.398 161 H CB -0.293 29.516 29.762 0.079 0.000 1.693 161 H HN 0.119 nan 8.280 nan 0.000 0.535 162 V N 2.206 122.252 119.914 0.219 0.000 2.461 162 V HA 0.022 4.144 4.120 0.003 0.000 0.275 162 V C 0.309 176.444 176.094 0.068 0.000 1.047 162 V CA -0.644 61.752 62.300 0.159 0.000 0.955 162 V CB 1.196 33.130 31.823 0.186 0.000 0.988 162 V HN 0.781 nan 8.190 nan 0.000 0.471 163 C N 5.436 124.749 119.300 0.021 0.000 2.239 163 C HA 0.621 5.083 4.460 0.003 0.000 0.323 163 C C 0.622 175.504 174.990 -0.181 0.000 1.205 163 C CA -0.332 58.655 59.018 -0.052 0.000 1.584 163 C CB -0.136 27.591 27.740 -0.022 0.000 2.201 163 C HN 0.994 nan 8.230 nan 0.000 0.475 164 T N 5.111 119.502 114.554 -0.271 0.000 2.753 164 T HA 0.416 4.768 4.350 0.003 0.000 0.297 164 T C -0.346 174.137 174.700 -0.363 0.000 0.981 164 T CA -0.112 61.683 62.100 -0.509 0.000 0.956 164 T CB 0.088 68.417 68.868 -0.898 0.000 0.936 164 T HN 0.820 nan 8.240 nan 0.000 0.463 165 D N 3.371 123.561 120.400 -0.348 0.000 2.384 165 D HA 0.440 5.082 4.640 0.003 0.000 0.250 165 D C -0.047 176.107 176.300 -0.243 0.000 1.029 165 D CA -0.566 53.289 54.000 -0.242 0.000 0.990 165 D CB 1.383 42.065 40.800 -0.196 0.000 1.175 165 D HN 0.421 nan 8.370 nan 0.000 0.532 166 I N 1.250 121.722 120.570 -0.163 0.000 2.336 166 I HA 0.091 4.263 4.170 0.003 0.000 0.292 166 I C 0.548 176.602 176.117 -0.106 0.000 0.991 166 I CA -0.623 60.602 61.300 -0.125 0.000 1.227 166 I CB 0.983 38.935 38.000 -0.080 0.000 1.366 166 I HN 0.332 nan 8.210 nan 0.000 0.466 167 C N 7.540 126.776 119.300 -0.107 0.000 2.648 167 C HA 0.421 4.883 4.460 0.003 0.000 0.419 167 C C 1.183 176.160 174.990 -0.023 0.000 1.352 167 C CA 0.126 59.095 59.018 -0.082 0.000 1.816 167 C CB -0.723 26.982 27.740 -0.059 0.000 2.598 167 C HN 0.997 nan 8.230 nan 0.000 0.598 168 T N 1.661 116.217 114.554 0.003 0.000 2.804 168 T HA 0.329 4.681 4.350 0.003 0.000 0.272 168 T C 0.982 175.671 174.700 -0.019 0.000 0.986 168 T CA -0.174 61.940 62.100 0.023 0.000 0.999 168 T CB 0.891 69.826 68.868 0.112 0.000 1.307 168 T HN 0.782 nan 8.240 nan 0.000 0.586 169 E N -0.345 119.781 120.200 -0.124 0.000 2.130 169 E HA -0.140 4.212 4.350 0.003 0.000 0.196 169 E C 1.408 177.839 176.600 -0.281 0.000 0.998 169 E CA 1.472 57.702 56.400 -0.283 0.000 0.806 169 E CB -0.241 29.147 29.700 -0.520 0.000 0.738 169 E HN 0.693 nan 8.360 nan 0.000 0.459 170 F N 0.859 120.801 119.950 -0.013 0.000 2.074 170 F HA -0.069 4.460 4.527 0.003 0.000 0.290 170 F C 2.061 177.851 175.800 -0.017 0.000 1.118 170 F CA 1.158 59.149 58.000 -0.015 0.000 1.199 170 F CB -0.761 38.227 39.000 -0.021 0.000 1.012 170 F HN -0.060 nan 8.300 nan 0.000 0.472 171 T N -0.390 114.271 114.554 0.178 0.000 4.578 171 T HA 0.196 4.548 4.350 0.003 0.000 0.236 171 T C -0.024 174.696 174.700 0.034 0.000 1.038 171 T CA -0.364 61.777 62.100 0.068 0.000 1.067 171 T CB -0.739 68.133 68.868 0.007 0.000 1.390 171 T HN -0.040 nan 8.240 nan 0.000 1.076 172 S N 1.428 117.163 115.700 0.057 0.000 2.457 172 S HA 0.783 5.255 4.470 0.003 0.000 0.289 172 S C 0.710 175.372 174.600 0.103 0.000 1.163 172 S CA -0.422 57.825 58.200 0.077 0.000 1.078 172 S CB 1.386 64.620 63.200 0.056 0.000 0.987 172 S HN 1.011 nan 8.310 nan 0.000 0.482 173 G N 1.662 110.575 108.800 0.188 0.000 2.500 173 G HA2 0.596 4.558 3.960 0.003 0.000 0.299 173 G HA3 0.596 4.558 3.960 0.003 0.000 0.299 173 G C -1.578 173.528 174.900 0.342 0.000 1.242 173 G CA -0.634 44.593 45.100 0.212 0.000 0.859 173 G HN 0.814 nan 8.290 nan 0.000 0.481 174 I N -2.398 118.346 120.570 0.290 0.000 2.934 174 I HA 0.720 4.892 4.170 0.003 0.000 0.306 174 I C -0.028 176.237 176.117 0.246 0.000 1.110 174 I CA -1.207 60.183 61.300 0.151 0.000 1.019 174 I CB 1.940 39.966 38.000 0.043 0.000 1.227 174 I HN 0.678 nan 8.210 nan 0.000 0.434 175 C N 3.407 122.723 119.300 0.027 0.000 2.637 175 C HA 0.227 4.689 4.460 0.003 0.000 0.418 175 C C 1.076 176.177 174.990 0.185 0.000 1.319 175 C CA 0.125 59.241 59.018 0.164 0.000 1.949 175 C CB -0.457 27.267 27.740 -0.026 0.000 2.639 175 C HN 0.897 nan 8.230 nan 0.000 0.594 176 D N 2.858 123.464 120.400 0.343 0.000 2.369 176 D HA 0.071 4.713 4.640 0.003 0.000 0.211 176 D C 0.757 177.395 176.300 0.563 0.000 1.077 176 D CA 0.140 54.360 54.000 0.367 0.000 0.842 176 D CB -0.059 40.898 40.800 0.261 0.000 0.947 176 D HN 0.695 nan 8.370 nan 0.000 0.509 177 C N 0.812 120.360 119.300 0.413 0.000 2.596 177 C HA 0.314 4.776 4.460 0.003 0.000 0.414 177 C C 1.986 177.159 174.990 0.306 0.000 1.396 177 C CA 1.513 60.714 59.018 0.305 0.000 1.698 177 C CB -1.158 26.727 27.740 0.241 0.000 2.572 177 C HN 0.748 nan 8.230 nan 0.000 0.604 178 G N 4.643 113.632 108.800 0.315 0.000 2.199 178 G HA2 -0.214 3.748 3.960 0.003 0.000 0.254 178 G HA3 -0.214 3.748 3.960 0.003 0.000 0.254 178 G C -0.039 175.001 174.900 0.234 0.000 0.982 178 G CA 0.487 45.762 45.100 0.292 0.000 0.632 178 G HN 0.912 nan 8.290 nan 0.000 0.529 179 D N 1.077 121.642 120.400 0.275 0.000 2.468 179 D HA 0.423 5.065 4.640 0.003 0.000 0.218 179 D C 1.562 178.008 176.300 0.245 0.000 1.155 179 D CA -0.484 53.633 54.000 0.196 0.000 0.924 179 D CB 0.422 41.298 40.800 0.126 0.000 1.029 179 D HN 0.212 nan 8.370 nan 0.000 0.515 180 E N 2.300 122.614 120.200 0.190 0.000 2.204 180 E HA -0.142 4.210 4.350 0.003 0.000 0.195 180 E C 1.185 177.860 176.600 0.125 0.000 0.990 180 E CA 0.656 57.171 56.400 0.193 0.000 0.821 180 E CB 0.294 30.065 29.700 0.119 0.000 0.750 180 E HN 0.618 nan 8.360 nan 0.000 0.477 181 E N 0.185 120.415 120.200 0.051 0.000 2.338 181 E HA -0.066 4.286 4.350 0.003 0.000 0.197 181 E C 1.583 178.122 176.600 -0.102 0.000 1.007 181 E CA 0.671 57.065 56.400 -0.011 0.000 0.849 181 E CB 0.041 29.730 29.700 -0.017 0.000 0.774 181 E HN 0.177 nan 8.360 nan 0.000 0.506 182 A N -0.339 122.350 122.820 -0.218 0.000 2.218 182 A HA 0.073 4.395 4.320 0.003 0.000 0.209 182 A C 0.076 177.143 177.584 -0.861 0.000 1.168 182 A CA -0.059 51.621 52.037 -0.595 0.000 0.804 182 A CB -0.053 18.474 19.000 -0.788 0.000 0.834 182 A HN 0.093 nan 8.150 nan 0.000 0.482 183 W N -1.421 119.906 121.300 0.044 0.000 2.844 183 W HA 0.472 5.137 4.660 0.009 0.000 0.340 183 W C 0.286 176.826 176.519 0.036 0.000 1.093 183 W CA -0.991 56.386 57.345 0.053 0.000 1.212 183 W CB 1.063 30.564 29.460 0.067 0.000 1.422 183 W HN -0.072 nan 8.180 nan 0.000 0.515 184 N N 0.402 119.279 118.700 0.295 0.000 2.424 184 N HA 0.046 4.788 4.740 0.003 0.000 0.178 184 N C -0.126 175.475 175.510 0.152 0.000 1.060 184 N CA 0.468 53.618 53.050 0.166 0.000 0.901 184 N CB 0.453 39.011 38.487 0.118 0.000 0.979 184 N HN 0.134 nan 8.380 nan 0.000 0.451 185 S N 1.063 116.876 115.700 0.187 0.000 2.566 185 S HA 0.466 4.938 4.470 0.003 0.000 0.298 185 S C -2.624 172.001 174.600 0.042 0.000 1.083 185 S CA -1.071 57.191 58.200 0.102 0.000 0.978 185 S CB 2.554 65.814 63.200 0.099 0.000 1.073 185 S HN 0.011 nan 8.310 nan 0.000 0.491 186 P HA 0.216 nan 4.420 nan 0.000 0.267 186 P C -1.129 175.949 177.300 -0.370 0.000 1.209 186 P CA -0.385 62.620 63.100 -0.157 0.000 0.763 186 P CB 0.233 31.843 31.700 -0.151 0.000 0.816 187 L N 4.546 125.526 121.223 -0.405 0.000 2.399 187 L HA 0.325 4.667 4.340 0.003 0.000 0.265 187 L C 0.572 177.049 176.870 -0.655 0.000 1.089 187 L CA -0.374 54.168 54.840 -0.497 0.000 0.802 187 L CB 0.193 41.982 42.059 -0.449 0.000 1.180 187 L HN 0.415 nan 8.230 nan 0.000 0.454 188 H N -0.250 118.703 119.070 -0.195 0.000 2.791 188 H HA 0.268 4.827 4.556 0.004 0.000 0.272 188 H C -0.351 174.886 175.328 -0.152 0.000 1.188 188 H CA -0.595 55.360 56.048 -0.155 0.000 1.436 188 H CB 0.959 30.629 29.762 -0.154 0.000 1.467 188 H HN 0.596 nan 8.280 nan 0.000 0.500 189 C N 3.358 122.626 119.300 -0.054 0.000 2.334 189 C HA -0.108 4.354 4.460 0.003 0.000 0.395 189 C C 2.209 177.184 174.990 -0.026 0.000 1.507 189 C CA 0.516 59.509 59.018 -0.041 0.000 1.494 189 C CB -0.472 27.220 27.740 -0.079 0.000 2.509 189 C HN 0.988 nan 8.230 nan 0.000 0.599 190 K N 3.662 124.052 120.400 -0.016 0.000 2.148 190 K HA -0.090 4.232 4.320 0.003 0.000 0.204 190 K C 2.062 178.685 176.600 0.038 0.000 1.050 190 K CA 1.522 57.805 56.287 -0.007 0.000 0.942 190 K CB -0.178 32.316 32.500 -0.012 0.000 0.724 190 K HN 0.875 nan 8.250 nan 0.000 0.446 191 A N 0.985 123.854 122.820 0.082 0.000 1.978 191 A HA -0.187 4.135 4.320 0.003 0.000 0.220 191 A C 1.778 179.381 177.584 0.031 0.000 1.170 191 A CA 1.709 53.813 52.037 0.112 0.000 0.636 191 A CB -0.379 18.730 19.000 0.182 0.000 0.810 191 A HN 0.378 nan 8.150 nan 0.000 0.448 192 E N 0.217 120.409 120.200 -0.013 0.000 2.516 192 E HA -0.002 4.350 4.350 0.003 0.000 0.199 192 E C 0.575 177.159 176.600 -0.027 0.000 1.069 192 E CA 0.322 56.698 56.400 -0.040 0.000 0.876 192 E CB 0.002 29.662 29.700 -0.066 0.000 0.843 192 E HN 0.759 nan 8.360 nan 0.000 0.530 193 E N 0.000 120.191 120.200 -0.015 0.000 2.725 193 E HA 0.000 4.352 4.350 0.003 0.000 0.291 193 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 193 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440