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 3nik_1_A DATA FIRST_RESID 113 DATA SEQUENCE GSVHKHTGRN CGRKFKIGEP LYRCHECGCD DTCVLCIHCF NPKDHVNHHV DATA SEQUENCE CTDICTEFTS GICDCGDEEA WNSPLHCKAE EQ 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 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 113 G C 0.000 174.879 174.900 -0.034 0.000 0.946 113 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 114 S N -0.994 114.677 115.700 -0.048 0.000 2.647 114 S HA 0.715 5.187 4.470 0.003 0.000 0.300 114 S C -1.266 173.280 174.600 -0.090 0.000 1.129 114 S CA -0.486 57.684 58.200 -0.049 0.000 1.029 114 S CB 1.358 64.542 63.200 -0.026 0.000 1.007 114 S HN 1.865 nan 8.310 nan 0.000 0.484 115 V N 5.711 125.572 119.914 -0.088 0.000 2.808 115 V HA 0.480 4.601 4.120 0.003 0.000 0.308 115 V C -0.835 175.255 176.094 -0.008 0.000 1.099 115 V CA -0.693 61.528 62.300 -0.130 0.000 0.920 115 V CB 1.894 33.583 31.823 -0.224 0.000 1.014 115 V HN 1.060 nan 8.190 nan 0.000 0.425 116 H N 5.082 124.147 119.070 -0.009 0.000 2.803 116 H HA 0.300 4.858 4.556 0.003 0.000 0.330 116 H C -0.098 175.277 175.328 0.078 0.000 1.057 116 H CA 0.300 56.379 56.048 0.050 0.000 1.458 116 H CB 0.847 30.664 29.762 0.091 0.000 1.470 116 H HN 0.639 nan 8.280 nan 0.000 0.560 117 K N 3.135 123.394 120.400 -0.235 0.000 2.185 117 K HA 0.054 4.376 4.320 0.003 0.000 0.271 117 K C 0.091 176.683 176.600 -0.013 0.000 1.013 117 K CA -0.488 55.717 56.287 -0.137 0.000 0.943 117 K CB 0.565 32.946 32.500 -0.198 0.000 0.998 117 K HN 0.710 nan 8.250 nan 0.000 0.468 118 H N -1.578 117.530 119.070 0.064 0.000 2.502 118 H HA 0.196 4.753 4.556 0.002 0.000 0.268 118 H C -0.804 174.552 175.328 0.046 0.000 1.177 118 H CA -0.751 55.358 56.048 0.101 0.000 0.961 118 H CB -0.329 29.505 29.762 0.121 0.000 1.737 118 H HN 0.271 nan 8.280 nan 0.000 0.569 119 T N 0.828 115.317 114.554 -0.109 0.000 2.905 119 T HA 0.272 4.624 4.350 0.003 0.000 0.299 119 T C 1.558 176.259 174.700 0.003 0.000 1.024 119 T CA 1.185 63.229 62.100 -0.094 0.000 1.151 119 T CB 0.408 69.225 68.868 -0.085 0.000 0.987 119 T HN 0.996 nan 8.240 nan 0.000 0.535 120 G N 2.795 111.603 108.800 0.014 0.000 2.176 120 G HA2 -0.253 3.709 3.960 0.003 0.000 0.253 120 G HA3 -0.253 3.709 3.960 0.003 0.000 0.253 120 G C 0.096 175.042 174.900 0.077 0.000 0.979 120 G CA 0.361 45.485 45.100 0.039 0.000 0.641 120 G HN 1.064 nan 8.290 nan 0.000 0.530 121 R N -0.903 119.680 120.500 0.138 0.000 2.810 121 R HA 0.629 4.971 4.340 0.003 0.000 0.266 121 R C -0.092 176.357 176.300 0.249 0.000 1.061 121 R CA -0.551 55.641 56.100 0.153 0.000 0.943 121 R CB 0.146 30.518 30.300 0.120 0.000 1.237 121 R HN 0.226 nan 8.270 nan 0.000 0.459 122 N N -0.085 118.687 118.700 0.121 0.000 2.424 122 N HA 0.008 4.750 4.740 0.003 0.000 0.257 122 N C 0.414 175.754 175.510 -0.284 0.000 1.250 122 N CA -0.353 52.703 53.050 0.010 0.000 0.946 122 N CB 1.373 39.866 38.487 0.010 0.000 1.175 122 N HN 0.728 nan 8.380 nan 0.000 0.477 123 C N 0.626 119.524 119.300 -0.670 0.000 2.610 123 C HA 0.196 4.658 4.460 0.003 0.000 0.285 123 C C 1.917 176.729 174.990 -0.296 0.000 1.267 123 C CA 1.974 60.528 59.018 -0.773 0.000 1.716 123 C CB -1.878 25.480 27.740 -0.636 0.000 2.117 123 C HN 0.981 nan 8.230 nan 0.000 0.481 124 G N 0.758 109.437 108.800 -0.201 0.000 2.155 124 G HA2 -0.302 3.660 3.960 0.003 0.000 0.257 124 G HA3 -0.302 3.660 3.960 0.003 0.000 0.257 124 G C 0.350 175.151 174.900 -0.165 0.000 0.983 124 G CA 0.623 45.645 45.100 -0.129 0.000 0.676 124 G HN 0.937 nan 8.290 nan 0.000 0.528 125 R N 0.620 120.972 120.500 -0.245 0.000 2.484 125 R HA 0.305 4.647 4.340 0.003 0.000 0.293 125 R C 0.771 176.846 176.300 -0.376 0.000 1.023 125 R CA -0.051 55.869 56.100 -0.301 0.000 1.037 125 R CB 0.248 30.313 30.300 -0.392 0.000 0.951 125 R HN 0.297 nan 8.270 nan 0.000 0.418 126 K N 4.396 124.656 120.400 -0.234 0.000 2.368 126 K HA 0.043 4.365 4.320 0.003 0.000 0.282 126 K C -0.778 175.708 176.600 -0.191 0.000 1.035 126 K CA -0.175 56.020 56.287 -0.154 0.000 0.973 126 K CB 0.430 32.898 32.500 -0.054 0.000 0.957 126 K HN 0.320 nan 8.250 nan 0.000 0.474 127 F N 3.215 123.144 119.950 -0.034 0.000 2.506 127 F HA 0.095 4.623 4.527 0.002 0.000 0.351 127 F C 0.925 176.709 175.800 -0.026 0.000 1.136 127 F CA 0.201 58.182 58.000 -0.032 0.000 1.298 127 F CB 0.580 39.567 39.000 -0.022 0.000 1.145 127 F HN 0.304 nan 8.300 nan 0.000 0.593 128 K N 2.640 123.135 120.400 0.159 0.000 2.098 128 K HA 0.476 4.798 4.320 0.003 0.000 0.258 128 K C -0.559 176.098 176.600 0.095 0.000 0.973 128 K CA -0.882 55.461 56.287 0.092 0.000 0.898 128 K CB 1.325 33.862 32.500 0.061 0.000 1.057 128 K HN 0.410 nan 8.250 nan 0.000 0.447 129 I N 1.858 122.463 120.570 0.058 0.000 2.821 129 I HA -0.165 4.007 4.170 0.003 0.000 0.294 129 I C 1.380 177.521 176.117 0.040 0.000 1.210 129 I CA 1.380 62.704 61.300 0.041 0.000 1.430 129 I CB -0.136 37.880 38.000 0.027 0.000 1.356 129 I HN 1.043 nan 8.210 nan 0.000 0.563 130 G N 3.806 112.623 108.800 0.027 0.000 2.217 130 G HA2 -0.216 3.746 3.960 0.003 0.000 0.246 130 G HA3 -0.216 3.746 3.960 0.003 0.000 0.246 130 G C 0.167 175.079 174.900 0.019 0.000 0.990 130 G CA -0.392 44.720 45.100 0.019 0.000 0.627 130 G HN 0.620 nan 8.290 nan 0.000 0.522 131 E N 2.211 122.439 120.200 0.048 0.000 2.343 131 E HA 0.384 4.736 4.350 0.003 0.000 0.269 131 E C -2.228 174.372 176.600 -0.001 0.000 1.047 131 E CA -1.631 54.816 56.400 0.079 0.000 0.874 131 E CB 1.376 31.191 29.700 0.191 0.000 1.033 131 E HN 0.218 nan 8.360 nan 0.000 0.409 132 P HA 0.112 nan 4.420 nan 0.000 0.275 132 P C -0.984 176.163 177.300 -0.255 0.000 1.227 132 P CA -0.271 62.673 63.100 -0.260 0.000 0.781 132 P CB 0.614 32.025 31.700 -0.481 0.000 0.906 133 L N 4.095 125.043 121.223 -0.459 0.000 2.277 133 L HA 0.350 4.691 4.340 0.003 0.000 0.284 133 L C 0.056 176.735 176.870 -0.318 0.000 1.028 133 L CA -0.502 54.057 54.840 -0.469 0.000 0.835 133 L CB -0.017 41.607 42.059 -0.727 0.000 1.215 133 L HN 0.273 nan 8.230 nan 0.000 0.425 134 Y N 2.586 122.832 120.300 -0.092 0.000 2.319 134 Y HA 0.508 5.059 4.550 0.000 0.000 0.328 134 Y C 0.621 176.525 175.900 0.006 0.000 1.133 134 Y CA -0.145 57.845 58.100 -0.184 0.000 1.265 134 Y CB 0.930 39.100 38.460 -0.483 0.000 1.218 134 Y HN 0.476 nan 8.280 nan 0.000 0.508 135 R N 2.406 122.987 120.500 0.135 0.000 2.561 135 R HA 0.660 5.002 4.340 0.003 0.000 0.297 135 R C -1.873 174.558 176.300 0.219 0.000 0.969 135 R CA -0.544 55.664 56.100 0.179 0.000 0.879 135 R CB 1.214 31.562 30.300 0.080 0.000 1.178 135 R HN 0.844 nan 8.270 nan 0.000 0.445 136 C N 5.048 124.526 119.300 0.296 0.000 2.340 136 C HA 0.333 4.795 4.460 0.003 0.000 0.323 136 C C 1.513 176.665 174.990 0.270 0.000 1.260 136 C CA -0.591 58.606 59.018 0.298 0.000 1.464 136 C CB 0.737 28.660 27.740 0.305 0.000 2.156 136 C HN 1.101 nan 8.230 nan 0.000 0.476 137 H N 2.488 121.661 119.070 0.172 0.000 2.352 137 H HA -0.108 4.450 4.556 0.003 0.000 0.299 137 H C 1.376 176.742 175.328 0.064 0.000 1.097 137 H CA 2.745 58.853 56.048 0.099 0.000 1.311 137 H CB 0.382 30.186 29.762 0.070 0.000 1.377 137 H HN 0.841 nan 8.280 nan 0.000 0.504 138 E N -0.567 119.661 120.200 0.048 0.000 2.107 138 E HA -0.061 4.291 4.350 0.003 0.000 0.191 138 E C 2.549 179.108 176.600 -0.067 0.000 0.982 138 E CA 1.096 57.413 56.400 -0.139 0.000 0.809 138 E CB -0.053 29.313 29.700 -0.555 0.000 0.756 138 E HN 0.381 nan 8.360 nan 0.000 0.459 139 C N 0.010 119.387 119.300 0.129 0.000 2.527 139 C HA 0.290 4.751 4.460 0.003 0.000 0.280 139 C C 1.518 176.788 174.990 0.466 0.000 1.353 139 C CA 0.004 59.232 59.018 0.350 0.000 1.749 139 C CB -0.767 27.299 27.740 0.544 0.000 2.088 139 C HN 0.372 nan 8.230 nan 0.000 0.508 140 G N -0.563 108.438 108.800 0.335 0.000 2.406 140 G HA2 0.243 4.204 3.960 0.003 0.000 0.251 140 G HA3 0.243 4.204 3.960 0.003 0.000 0.251 140 G C 0.953 175.765 174.900 -0.147 0.000 1.271 140 G CA 0.127 45.210 45.100 -0.029 0.000 0.859 140 G HN 0.499 nan 8.290 nan 0.000 0.540 141 C N 2.063 121.194 119.300 -0.283 0.000 2.413 141 C HA 0.057 4.519 4.460 0.003 0.000 0.277 141 C C 0.955 175.844 174.990 -0.169 0.000 1.265 141 C CA 1.539 60.439 59.018 -0.197 0.000 1.752 141 C CB -1.252 26.350 27.740 -0.230 0.000 1.998 141 C HN 0.916 nan 8.230 nan 0.000 0.489 142 D N -2.407 117.876 120.400 -0.194 0.000 2.692 142 D HA 0.247 4.889 4.640 0.003 0.000 0.303 142 D C -0.357 175.872 176.300 -0.119 0.000 1.278 142 D CA -0.461 53.458 54.000 -0.135 0.000 0.852 142 D CB -0.059 40.677 40.800 -0.106 0.000 1.375 142 D HN -0.143 nan 8.370 nan 0.000 0.453 143 D N -0.933 119.427 120.400 -0.068 0.000 2.363 143 D HA 0.004 4.646 4.640 0.003 0.000 0.226 143 D C 1.423 177.698 176.300 -0.043 0.000 1.020 143 D CA 1.263 55.243 54.000 -0.034 0.000 0.892 143 D CB -0.174 40.623 40.800 -0.005 0.000 0.900 143 D HN 0.558 nan 8.370 nan 0.000 0.531 144 T N -2.759 111.754 114.554 -0.068 0.000 3.100 144 T HA 0.021 4.373 4.350 0.003 0.000 0.253 144 T C 1.005 175.661 174.700 -0.072 0.000 1.118 144 T CA -0.276 61.788 62.100 -0.060 0.000 1.058 144 T CB -0.468 68.366 68.868 -0.056 0.000 0.953 144 T HN -0.033 nan 8.240 nan 0.000 0.515 145 C N 3.575 122.790 119.300 -0.141 0.000 2.482 145 C HA 0.737 5.199 4.460 0.003 0.000 0.378 145 C C 0.539 175.539 174.990 0.017 0.000 1.284 145 C CA -1.199 57.668 59.018 -0.251 0.000 1.826 145 C CB -0.835 26.469 27.740 -0.726 0.000 2.473 145 C HN 0.580 nan 8.230 nan 0.000 0.562 146 V N 2.946 123.001 119.914 0.235 0.000 3.078 146 V HA 0.804 4.926 4.120 0.003 0.000 0.311 146 V C -0.923 175.539 176.094 0.613 0.000 1.138 146 V CA -0.839 61.705 62.300 0.406 0.000 1.007 146 V CB 1.774 33.739 31.823 0.236 0.000 1.045 146 V HN 0.683 nan 8.190 nan 0.000 0.432 147 L N 2.641 124.215 121.223 0.585 0.000 2.381 147 L HA 0.733 5.075 4.340 0.003 0.000 0.268 147 L C 0.314 177.535 176.870 0.584 0.000 0.997 147 L CA -0.528 54.617 54.840 0.508 0.000 0.818 147 L CB 2.011 44.309 42.059 0.398 0.000 1.310 147 L HN 1.153 nan 8.230 nan 0.000 0.416 148 C N 1.363 120.888 119.300 0.376 0.000 2.396 148 C HA 0.390 4.852 4.460 0.003 0.000 0.359 148 C C 2.048 177.241 174.990 0.337 0.000 1.307 148 C CA -0.693 58.516 59.018 0.317 0.000 2.392 148 C CB 0.363 27.982 27.740 -0.201 0.000 2.245 148 C HN 0.957 nan 8.230 nan 0.000 0.615 149 I N -1.130 119.642 120.570 0.338 0.000 2.546 149 I HA -0.083 4.089 4.170 0.003 0.000 0.255 149 I C 1.973 178.304 176.117 0.356 0.000 1.163 149 I CA 1.594 63.117 61.300 0.370 0.000 1.457 149 I CB -1.009 37.216 38.000 0.375 0.000 1.092 149 I HN 0.702 nan 8.210 nan 0.000 0.434 150 H N 0.872 120.019 119.070 0.129 0.000 2.423 150 H HA -0.003 4.554 4.556 0.002 0.000 0.297 150 H C 2.272 177.659 175.328 0.098 0.000 1.075 150 H CA 1.364 57.472 56.048 0.101 0.000 1.342 150 H CB -0.421 29.399 29.762 0.096 0.000 1.395 150 H HN 0.467 nan 8.280 nan 0.000 0.530 151 C N -0.846 118.599 119.300 0.242 0.000 2.464 151 C HA 0.180 4.641 4.460 0.003 0.000 0.348 151 C C 1.112 176.159 174.990 0.095 0.000 1.367 151 C CA -0.815 58.306 59.018 0.171 0.000 2.012 151 C CB -0.749 27.102 27.740 0.185 0.000 2.434 151 C HN 0.383 nan 8.230 nan 0.000 0.536 152 F N 3.732 123.637 119.950 -0.074 0.000 2.590 152 F HA 0.184 4.710 4.527 -0.002 0.000 0.389 152 F C 0.248 175.960 175.800 -0.147 0.000 1.049 152 F CA 0.355 58.227 58.000 -0.212 0.000 1.199 152 F CB 0.067 38.666 39.000 -0.669 0.000 1.058 152 F HN 0.200 nan 8.300 nan 0.000 0.556 153 N N 8.646 126.952 118.700 -0.656 0.000 2.511 153 N HA 0.327 5.069 4.740 0.003 0.000 0.249 153 N C -2.141 172.967 175.510 -0.669 0.000 0.971 153 N CA -2.465 50.296 53.050 -0.482 0.000 0.938 153 N CB 1.574 39.904 38.487 -0.261 0.000 1.131 153 N HN 0.241 nan 8.380 nan 0.000 0.505 154 P HA -0.130 nan 4.420 nan 0.000 0.218 154 P C 0.732 177.898 177.300 -0.224 0.000 1.146 154 P CA 1.377 64.282 63.100 -0.325 0.000 0.813 154 P CB 0.421 32.096 31.700 -0.041 0.000 0.778 155 K N -0.704 119.554 120.400 -0.237 0.000 2.211 155 K HA -0.123 4.199 4.320 0.003 0.000 0.203 155 K C 1.381 177.795 176.600 -0.310 0.000 1.050 155 K CA 1.160 57.312 56.287 -0.224 0.000 0.945 155 K CB -0.472 31.907 32.500 -0.201 0.000 0.732 155 K HN 0.165 nan 8.250 nan 0.000 0.451 156 D N 0.010 120.146 120.400 -0.441 0.000 2.264 156 D HA -0.098 4.544 4.640 0.003 0.000 0.208 156 D C 0.895 176.668 176.300 -0.877 0.000 0.966 156 D CA 1.109 54.713 54.000 -0.659 0.000 0.864 156 D CB 0.114 40.363 40.800 -0.918 0.000 0.933 156 D HN 0.378 nan 8.370 nan 0.000 0.499 157 H N -0.947 117.959 119.070 -0.273 0.000 2.649 157 H HA 0.200 4.756 4.556 -0.000 0.000 0.258 157 H C 1.756 176.966 175.328 -0.196 0.000 1.165 157 H CA -0.091 55.828 56.048 -0.216 0.000 1.006 157 H CB 0.557 30.358 29.762 0.066 0.000 1.743 157 H HN -0.084 nan 8.280 nan 0.000 0.609 158 V N 1.492 121.290 119.914 -0.193 0.000 2.282 158 V HA -0.269 3.852 4.120 0.003 0.000 0.249 158 V C 1.486 177.526 176.094 -0.091 0.000 1.057 158 V CA 1.837 64.070 62.300 -0.111 0.000 1.032 158 V CB -0.114 31.632 31.823 -0.128 0.000 0.645 158 V HN 0.520 nan 8.190 nan 0.000 0.447 159 N N -1.174 117.421 118.700 -0.175 0.000 2.295 159 N HA 0.121 4.863 4.740 0.003 0.000 0.221 159 N C 0.149 175.757 175.510 0.164 0.000 1.129 159 N CA 0.120 53.151 53.050 -0.031 0.000 0.836 159 N CB 0.061 38.549 38.487 0.001 0.000 1.040 159 N HN 0.663 nan 8.380 nan 0.000 0.494 160 H N -0.885 118.223 119.070 0.064 0.000 2.616 160 H HA 0.300 4.858 4.556 0.003 0.000 0.353 160 H C -0.527 174.830 175.328 0.048 0.000 1.170 160 H CA -0.784 55.347 56.048 0.140 0.000 1.212 160 H CB 1.118 31.051 29.762 0.286 0.000 1.653 160 H HN 0.073 nan 8.280 nan 0.000 0.537 161 H N 0.976 120.223 119.070 0.295 0.000 2.911 161 H HA 0.230 4.795 4.556 0.015 0.000 0.273 161 H C -0.656 174.804 175.328 0.220 0.000 1.157 161 H CA -0.254 55.911 56.048 0.196 0.000 1.402 161 H CB 0.093 29.918 29.762 0.104 0.000 1.463 161 H HN 0.106 nan 8.280 nan 0.000 0.475 162 V N 3.518 123.593 119.914 0.268 0.000 2.581 162 V HA 0.418 4.540 4.120 0.003 0.000 0.303 162 V C 0.053 176.229 176.094 0.136 0.000 1.041 162 V CA -0.770 61.667 62.300 0.229 0.000 0.907 162 V CB 1.551 33.543 31.823 0.283 0.000 0.994 162 V HN 1.043 nan 8.190 nan 0.000 0.442 163 C N 1.994 121.340 119.300 0.078 0.000 2.898 163 C HA 0.945 5.407 4.460 0.003 0.000 0.304 163 C C 0.038 174.955 174.990 -0.122 0.000 1.237 163 C CA -0.392 58.622 59.018 -0.007 0.000 1.529 163 C CB 1.234 28.980 27.740 0.009 0.000 2.021 163 C HN 0.984 nan 8.230 nan 0.000 0.474 164 T N -0.063 114.366 114.554 -0.207 0.000 2.855 164 T HA 0.617 4.969 4.350 0.003 0.000 0.281 164 T C -0.808 173.744 174.700 -0.246 0.000 1.007 164 T CA -0.054 61.831 62.100 -0.360 0.000 1.009 164 T CB 1.546 70.095 68.868 -0.532 0.000 0.983 164 T HN 0.888 nan 8.240 nan 0.000 0.455 165 D N 0.641 120.881 120.400 -0.268 0.000 2.384 165 D HA 0.588 5.230 4.640 0.003 0.000 0.250 165 D C -0.851 175.306 176.300 -0.239 0.000 1.029 165 D CA -0.749 53.123 54.000 -0.214 0.000 0.990 165 D CB 1.584 42.264 40.800 -0.199 0.000 1.175 165 D HN 0.467 nan 8.370 nan 0.000 0.532 166 I N 1.029 121.495 120.570 -0.173 0.000 2.433 166 I HA 0.162 4.334 4.170 0.003 0.000 0.292 166 I C -0.083 175.962 176.117 -0.120 0.000 1.001 166 I CA -0.655 60.560 61.300 -0.142 0.000 1.119 166 I CB 1.598 39.544 38.000 -0.090 0.000 1.289 166 I HN 0.325 nan 8.210 nan 0.000 0.438 167 C N 6.577 125.811 119.300 -0.110 0.000 2.629 167 C HA 0.654 5.116 4.460 0.003 0.000 0.410 167 C C 0.868 175.850 174.990 -0.013 0.000 1.339 167 C CA 0.376 59.352 59.018 -0.069 0.000 1.810 167 C CB -1.643 26.093 27.740 -0.005 0.000 2.549 167 C HN 0.975 nan 8.230 nan 0.000 0.589 168 T N 1.760 116.317 114.554 0.006 0.000 2.626 168 T HA 0.418 4.769 4.350 0.003 0.000 0.279 168 T C 0.750 175.468 174.700 0.031 0.000 0.983 168 T CA -0.444 61.681 62.100 0.043 0.000 1.059 168 T CB 0.853 69.775 68.868 0.088 0.000 1.396 168 T HN 0.626 nan 8.240 nan 0.000 0.519 169 E N -0.332 119.889 120.200 0.035 0.000 2.153 169 E HA 0.028 4.380 4.350 0.003 0.000 0.194 169 E C 1.069 177.478 176.600 -0.319 0.000 0.988 169 E CA 1.298 57.603 56.400 -0.159 0.000 0.811 169 E CB -0.253 29.294 29.700 -0.256 0.000 0.746 169 E HN 0.600 nan 8.360 nan 0.000 0.466 170 F N -0.419 119.520 119.950 -0.019 0.000 2.678 170 F HA 0.119 4.648 4.527 0.003 0.000 0.291 170 F C 0.767 176.548 175.800 -0.032 0.000 1.123 170 F CA 0.203 58.190 58.000 -0.022 0.000 1.395 170 F CB 0.876 39.862 39.000 -0.023 0.000 1.121 170 F HN -0.301 nan 8.300 nan 0.000 0.592 171 T N 1.525 116.148 114.554 0.115 0.000 2.821 171 T HA 0.484 4.836 4.350 0.003 0.000 0.307 171 T C -0.074 174.610 174.700 -0.027 0.000 1.034 171 T CA -0.467 61.643 62.100 0.018 0.000 0.953 171 T CB 0.837 69.692 68.868 -0.021 0.000 0.968 171 T HN 0.133 nan 8.240 nan 0.000 0.462 172 S N 2.114 117.800 115.700 -0.022 0.000 2.851 172 S HA 1.050 5.521 4.470 0.003 0.000 0.317 172 S C 0.055 174.684 174.600 0.048 0.000 1.144 172 S CA -0.366 57.843 58.200 0.015 0.000 0.862 172 S CB 2.027 65.240 63.200 0.022 0.000 1.259 172 S HN 1.086 nan 8.310 nan 0.000 0.564 173 G N -0.447 108.468 108.800 0.192 0.000 2.339 173 G HA2 0.404 4.366 3.960 0.003 0.000 0.275 173 G HA3 0.404 4.366 3.960 0.003 0.000 0.275 173 G C -1.908 173.213 174.900 0.369 0.000 1.323 173 G CA -0.271 44.973 45.100 0.239 0.000 0.927 173 G HN 1.702 nan 8.290 nan 0.000 0.486 174 I N -2.459 118.286 120.570 0.292 0.000 2.730 174 I HA 0.732 4.904 4.170 0.003 0.000 0.298 174 I C 0.308 176.499 176.117 0.122 0.000 1.089 174 I CA -1.280 60.067 61.300 0.078 0.000 1.041 174 I CB 1.657 39.657 38.000 -0.000 0.000 1.235 174 I HN 0.894 nan 8.210 nan 0.000 0.423 175 C N 3.793 122.998 119.300 -0.157 0.000 2.648 175 C HA 0.242 4.704 4.460 0.003 0.000 0.419 175 C C 1.102 176.150 174.990 0.098 0.000 1.352 175 C CA 0.134 59.147 59.018 -0.010 0.000 1.816 175 C CB -0.625 26.996 27.740 -0.199 0.000 2.598 175 C HN 0.894 nan 8.230 nan 0.000 0.598 176 D N 3.012 123.578 120.400 0.278 0.000 2.349 176 D HA 0.054 4.696 4.640 0.003 0.000 0.214 176 D C 0.838 177.451 176.300 0.521 0.000 1.063 176 D CA 0.163 54.367 54.000 0.339 0.000 0.847 176 D CB -0.056 40.922 40.800 0.296 0.000 0.933 176 D HN 0.715 nan 8.370 nan 0.000 0.513 177 C N 0.901 120.403 119.300 0.336 0.000 2.523 177 C HA 0.287 4.749 4.460 0.003 0.000 0.406 177 C C 1.954 177.074 174.990 0.216 0.000 1.449 177 C CA 1.515 60.657 59.018 0.207 0.000 1.588 177 C CB -1.218 26.612 27.740 0.151 0.000 2.514 177 C HN 0.745 nan 8.230 nan 0.000 0.606 178 G N 4.667 113.619 108.800 0.254 0.000 2.176 178 G HA2 -0.207 3.755 3.960 0.003 0.000 0.253 178 G HA3 -0.207 3.755 3.960 0.003 0.000 0.253 178 G C -0.162 174.863 174.900 0.209 0.000 0.979 178 G CA 0.483 45.735 45.100 0.253 0.000 0.641 178 G HN 0.952 nan 8.290 nan 0.000 0.530 179 D N 0.950 121.507 120.400 0.261 0.000 2.428 179 D HA 0.410 5.052 4.640 0.003 0.000 0.221 179 D C 1.529 177.976 176.300 0.244 0.000 1.123 179 D CA -0.508 53.609 54.000 0.195 0.000 0.869 179 D CB 0.392 41.272 40.800 0.132 0.000 1.032 179 D HN 0.319 nan 8.370 nan 0.000 0.506 180 E N 2.518 122.823 120.200 0.176 0.000 2.265 180 E HA -0.153 4.199 4.350 0.003 0.000 0.196 180 E C 0.796 177.462 176.600 0.110 0.000 0.996 180 E CA 0.755 57.259 56.400 0.173 0.000 0.832 180 E CB 0.313 30.077 29.700 0.106 0.000 0.756 180 E HN 0.702 nan 8.360 nan 0.000 0.491 181 E N 0.366 120.592 120.200 0.043 0.000 2.427 181 E HA -0.003 4.349 4.350 0.003 0.000 0.196 181 E C 1.572 178.100 176.600 -0.119 0.000 1.028 181 E CA 0.439 56.827 56.400 -0.021 0.000 0.864 181 E CB 0.157 29.843 29.700 -0.022 0.000 0.813 181 E HN 0.136 nan 8.360 nan 0.000 0.514 182 A N 0.191 122.873 122.820 -0.229 0.000 2.238 182 A HA 0.063 4.385 4.320 0.003 0.000 0.210 182 A C -0.280 176.717 177.584 -0.977 0.000 1.179 182 A CA -0.069 51.577 52.037 -0.652 0.000 0.827 182 A CB -0.040 18.461 19.000 -0.832 0.000 0.856 182 A HN 0.183 nan 8.150 nan 0.000 0.488 183 W N -1.081 120.238 121.300 0.032 0.000 2.957 183 W HA 0.442 5.104 4.660 0.003 0.000 0.336 183 W C 0.367 176.900 176.519 0.024 0.000 1.087 183 W CA -0.957 56.411 57.345 0.040 0.000 1.235 183 W CB 1.011 30.505 29.460 0.056 0.000 1.399 183 W HN -0.053 nan 8.180 nan 0.000 0.480 184 N N 0.634 119.488 118.700 0.257 0.000 2.270 184 N HA -0.025 4.717 4.740 0.003 0.000 0.181 184 N C 0.069 175.666 175.510 0.144 0.000 1.016 184 N CA 0.868 54.004 53.050 0.144 0.000 0.870 184 N CB 0.292 38.836 38.487 0.095 0.000 0.979 184 N HN 0.186 nan 8.380 nan 0.000 0.431 185 S N 0.613 116.425 115.700 0.187 0.000 2.599 185 S HA 0.476 4.948 4.470 0.003 0.000 0.294 185 S C -2.613 172.026 174.600 0.066 0.000 1.094 185 S CA -1.079 57.192 58.200 0.118 0.000 0.931 185 S CB 2.471 65.747 63.200 0.126 0.000 1.093 185 S HN 0.023 nan 8.310 nan 0.000 0.488 186 P HA 0.242 nan 4.420 nan 0.000 0.271 186 P C -1.120 176.002 177.300 -0.296 0.000 1.220 186 P CA -0.113 62.902 63.100 -0.141 0.000 0.768 186 P CB 0.227 31.826 31.700 -0.167 0.000 0.848 187 L N 3.858 124.867 121.223 -0.357 0.000 2.343 187 L HA 0.325 4.667 4.340 0.003 0.000 0.275 187 L C 0.450 176.987 176.870 -0.554 0.000 1.056 187 L CA -0.751 53.840 54.840 -0.415 0.000 0.804 187 L CB 0.484 42.287 42.059 -0.427 0.000 1.203 187 L HN 0.450 nan 8.230 nan 0.000 0.440 188 H N 0.464 119.423 119.070 -0.184 0.000 2.632 188 H HA 0.157 4.715 4.556 0.003 0.000 0.258 188 H C -0.287 174.954 175.328 -0.145 0.000 1.278 188 H CA -0.537 55.422 56.048 -0.150 0.000 1.352 188 H CB 0.901 30.572 29.762 -0.152 0.000 1.418 188 H HN 0.580 nan 8.280 nan 0.000 0.513 189 C N 3.491 122.751 119.300 -0.066 0.000 2.419 189 C HA -0.087 4.375 4.460 0.003 0.000 0.398 189 C C 2.229 177.198 174.990 -0.034 0.000 1.498 189 C CA 0.238 59.229 59.018 -0.045 0.000 1.494 189 C CB -0.594 27.105 27.740 -0.069 0.000 2.485 189 C HN 1.000 nan 8.230 nan 0.000 0.608 190 K N 4.087 124.473 120.400 -0.023 0.000 2.113 190 K HA -0.161 4.161 4.320 0.003 0.000 0.208 190 K C 2.072 178.663 176.600 -0.014 0.000 1.047 190 K CA 1.850 58.122 56.287 -0.024 0.000 0.928 190 K CB -0.218 32.276 32.500 -0.011 0.000 0.716 190 K HN 0.910 nan 8.250 nan 0.000 0.446 191 A N 1.303 124.128 122.820 0.008 0.000 2.024 191 A HA -0.163 4.159 4.320 0.003 0.000 0.220 191 A C 1.665 179.218 177.584 -0.052 0.000 1.164 191 A CA 1.497 53.529 52.037 -0.008 0.000 0.643 191 A CB -0.298 18.725 19.000 0.039 0.000 0.806 191 A HN 0.342 nan 8.150 nan 0.000 0.451 192 E N 0.601 120.760 120.200 -0.069 0.000 2.347 192 E HA -0.039 4.312 4.350 0.003 0.000 0.196 192 E C 0.237 176.802 176.600 -0.059 0.000 1.008 192 E CA 0.198 56.551 56.400 -0.079 0.000 0.852 192 E CB -0.073 29.575 29.700 -0.086 0.000 0.783 192 E HN 0.744 nan 8.360 nan 0.000 0.505 193 E N 1.082 121.252 120.200 -0.050 0.000 2.390 193 E HA 0.099 4.451 4.350 0.003 0.000 0.261 193 E C 0.173 176.746 176.600 -0.045 0.000 1.076 193 E CA 0.052 56.423 56.400 -0.048 0.000 0.905 193 E CB 0.894 30.564 29.700 -0.049 0.000 0.984 193 E HN 0.019 nan 8.360 nan 0.000 0.427 194 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 194 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 194 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 194 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481