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 3nil_1_D DATA FIRST_RESID 113 DATA SEQUENCE GSVHKHTGRN CGRKFKIGEP LYRCHECGCD DTCVLCIHCF NPKDHVNHHV DATA SEQUENCE CTDICTEFTS GICDCGDEEA WNSPLHCKAE E 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 3.961 3.960 0.001 0.000 0.244 113 G C 0.000 174.883 174.900 -0.028 0.000 0.946 113 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 114 S N 0.947 116.632 115.700 -0.025 0.000 2.585 114 S HA 0.453 4.923 4.470 0.001 0.000 0.277 114 S C 1.294 175.825 174.600 -0.114 0.000 1.241 114 S CA -0.258 57.912 58.200 -0.049 0.000 1.041 114 S CB 2.088 65.303 63.200 0.026 0.000 0.987 114 S HN 1.292 nan 8.310 nan 0.000 0.512 115 V N 1.527 121.291 119.914 -0.250 0.000 2.688 115 V HA -0.194 3.926 4.120 0.001 0.000 0.256 115 V C 1.563 177.462 176.094 -0.326 0.000 1.084 115 V CA 1.719 63.827 62.300 -0.320 0.000 1.103 115 V CB -1.031 30.544 31.823 -0.413 0.000 0.688 115 V HN 0.920 nan 8.190 nan 0.000 0.480 116 H N -0.324 118.710 119.070 -0.059 0.000 2.548 116 H HA 0.160 4.717 4.556 0.001 0.000 0.268 116 H C 1.317 176.683 175.328 0.064 0.000 0.975 116 H CA 0.069 56.099 56.048 -0.031 0.000 1.195 116 H CB 0.040 29.753 29.762 -0.081 0.000 1.397 116 H HN 0.416 nan 8.280 nan 0.000 0.572 117 K N 1.727 122.179 120.400 0.087 0.000 2.451 117 K HA -0.059 4.261 4.320 0.001 0.000 0.280 117 K C -0.012 176.620 176.600 0.054 0.000 1.020 117 K CA 0.125 56.423 56.287 0.018 0.000 1.008 117 K CB 0.161 32.646 32.500 -0.025 0.000 0.917 117 K HN 0.445 nan 8.250 nan 0.000 0.478 118 H N -0.215 118.874 119.070 0.031 0.000 2.676 118 H HA 0.222 4.778 4.556 0.001 0.000 0.238 118 H C -0.933 174.408 175.328 0.022 0.000 1.276 118 H CA -0.758 55.306 56.048 0.026 0.000 0.983 118 H CB -0.148 29.637 29.762 0.038 0.000 2.000 118 H HN 0.285 nan 8.280 nan 0.000 0.584 119 T N 1.028 115.520 114.554 -0.102 0.000 2.866 119 T HA 0.320 4.670 4.350 0.001 0.000 0.293 119 T C 1.537 176.244 174.700 0.011 0.000 1.005 119 T CA 1.383 63.438 62.100 -0.076 0.000 1.162 119 T CB 0.448 69.279 68.868 -0.062 0.000 0.968 119 T HN 1.032 nan 8.240 nan 0.000 0.530 120 G N 3.056 111.874 108.800 0.030 0.000 2.194 120 G HA2 -0.216 3.744 3.960 0.001 0.000 0.236 120 G HA3 -0.216 3.744 3.960 0.001 0.000 0.236 120 G C 0.087 175.035 174.900 0.080 0.000 0.987 120 G CA 0.135 45.264 45.100 0.048 0.000 0.635 120 G HN 1.009 nan 8.290 nan 0.000 0.520 121 R N -0.640 119.946 120.500 0.143 0.000 2.810 121 R HA 0.637 4.977 4.340 0.001 0.000 0.266 121 R C -0.235 176.203 176.300 0.230 0.000 1.061 121 R CA -0.571 55.617 56.100 0.147 0.000 0.943 121 R CB 0.127 30.488 30.300 0.103 0.000 1.237 121 R HN 0.232 nan 8.270 nan 0.000 0.459 122 N N -0.086 118.669 118.700 0.092 0.000 2.467 122 N HA 0.007 4.748 4.740 0.001 0.000 0.262 122 N C 0.519 175.829 175.510 -0.333 0.000 1.234 122 N CA -0.393 52.642 53.050 -0.025 0.000 0.952 122 N CB 1.444 39.933 38.487 0.003 0.000 1.158 122 N HN 0.737 nan 8.380 nan 0.000 0.463 123 C N 1.181 120.056 119.300 -0.709 0.000 2.455 123 C HA 0.124 4.585 4.460 0.001 0.000 0.281 123 C C 1.948 176.785 174.990 -0.255 0.000 1.237 123 C CA 2.129 60.722 59.018 -0.708 0.000 1.726 123 C CB -1.927 25.517 27.740 -0.492 0.000 2.068 123 C HN 0.991 nan 8.230 nan 0.000 0.466 124 G N 0.556 109.263 108.800 -0.154 0.000 2.162 124 G HA2 -0.306 3.654 3.960 0.001 0.000 0.260 124 G HA3 -0.306 3.654 3.960 0.001 0.000 0.260 124 G C 0.387 175.212 174.900 -0.126 0.000 0.976 124 G CA 0.596 45.639 45.100 -0.094 0.000 0.655 124 G HN 0.996 nan 8.290 nan 0.000 0.533 125 R N 0.685 121.072 120.500 -0.188 0.000 2.502 125 R HA 0.298 4.638 4.340 0.001 0.000 0.292 125 R C 0.524 176.581 176.300 -0.404 0.000 0.998 125 R CA 0.191 56.138 56.100 -0.256 0.000 1.056 125 R CB 0.244 30.378 30.300 -0.277 0.000 0.939 125 R HN 0.279 nan 8.270 nan 0.000 0.411 126 K N 5.010 125.262 120.400 -0.248 0.000 2.276 126 K HA 0.104 4.425 4.320 0.001 0.000 0.285 126 K C -0.972 175.509 176.600 -0.199 0.000 1.062 126 K CA -0.390 55.790 56.287 -0.179 0.000 0.918 126 K CB 0.444 32.918 32.500 -0.043 0.000 1.055 126 K HN 0.334 nan 8.250 nan 0.000 0.477 127 F N 3.614 123.586 119.950 0.038 0.000 2.529 127 F HA 0.127 4.655 4.527 0.001 0.000 0.365 127 F C 0.925 176.736 175.800 0.017 0.000 1.102 127 F CA 0.015 58.032 58.000 0.029 0.000 1.271 127 F CB 0.474 39.486 39.000 0.020 0.000 1.120 127 F HN 0.242 nan 8.300 nan 0.000 0.579 128 K N 3.277 123.786 120.400 0.182 0.000 2.118 128 K HA 0.444 4.765 4.320 0.001 0.000 0.254 128 K C -0.132 176.518 176.600 0.084 0.000 0.961 128 K CA -0.815 55.533 56.287 0.102 0.000 0.876 128 K CB 1.631 34.172 32.500 0.068 0.000 1.077 128 K HN 0.536 nan 8.250 nan 0.000 0.440 129 I N 1.480 122.071 120.570 0.036 0.000 2.906 129 I HA -0.200 3.971 4.170 0.001 0.000 0.301 129 I C 1.422 177.542 176.117 0.006 0.000 1.221 129 I CA 1.509 62.810 61.300 0.002 0.000 1.435 129 I CB -0.430 37.553 38.000 -0.028 0.000 1.345 129 I HN 1.003 nan 8.210 nan 0.000 0.558 130 G N 4.264 113.058 108.800 -0.009 0.000 2.232 130 G HA2 -0.210 3.751 3.960 0.001 0.000 0.226 130 G HA3 -0.210 3.751 3.960 0.001 0.000 0.226 130 G C 0.120 175.015 174.900 -0.009 0.000 0.996 130 G CA -0.397 44.695 45.100 -0.014 0.000 0.626 130 G HN 0.631 nan 8.290 nan 0.000 0.509 131 E N 2.468 122.682 120.200 0.025 0.000 2.366 131 E HA 0.418 4.769 4.350 0.001 0.000 0.266 131 E C -2.181 174.400 176.600 -0.031 0.000 1.051 131 E CA -1.536 54.895 56.400 0.052 0.000 0.884 131 E CB 1.268 31.073 29.700 0.175 0.000 1.006 131 E HN 0.247 nan 8.360 nan 0.000 0.417 132 P HA 0.146 nan 4.420 nan 0.000 0.278 132 P C -1.065 176.037 177.300 -0.330 0.000 1.238 132 P CA -0.247 62.701 63.100 -0.253 0.000 0.794 132 P CB 0.712 32.235 31.700 -0.295 0.000 0.955 133 L N 3.489 124.381 121.223 -0.551 0.000 2.349 133 L HA 0.407 4.748 4.340 0.001 0.000 0.278 133 L C -0.274 176.324 176.870 -0.454 0.000 0.996 133 L CA -0.571 53.916 54.840 -0.588 0.000 0.825 133 L CB 1.110 42.712 42.059 -0.762 0.000 1.243 133 L HN 0.291 nan 8.230 nan 0.000 0.412 134 Y N 2.520 122.712 120.300 -0.180 0.000 2.323 134 Y HA 0.666 5.216 4.550 0.001 0.000 0.331 134 Y C 0.326 176.220 175.900 -0.010 0.000 1.092 134 Y CA -0.449 57.535 58.100 -0.193 0.000 1.150 134 Y CB 1.406 39.626 38.460 -0.401 0.000 1.200 134 Y HN 0.415 nan 8.280 nan 0.000 0.472 135 R N 1.513 122.083 120.500 0.117 0.000 2.686 135 R HA 0.632 4.973 4.340 0.001 0.000 0.286 135 R C -1.653 174.766 176.300 0.199 0.000 0.969 135 R CA -0.744 55.465 56.100 0.181 0.000 0.898 135 R CB 1.987 32.346 30.300 0.098 0.000 1.183 135 R HN 0.749 nan 8.270 nan 0.000 0.456 136 C N 2.574 122.027 119.300 0.255 0.000 2.369 136 C HA 0.281 4.741 4.460 0.001 0.000 0.322 136 C C 1.594 176.723 174.990 0.232 0.000 1.258 136 C CA -0.461 58.700 59.018 0.238 0.000 1.487 136 C CB 0.193 28.040 27.740 0.178 0.000 2.165 136 C HN 1.085 nan 8.230 nan 0.000 0.483 137 H N 2.502 121.660 119.070 0.147 0.000 2.319 137 H HA -0.103 4.453 4.556 0.001 0.000 0.299 137 H C 1.601 176.960 175.328 0.051 0.000 1.092 137 H CA 2.909 59.008 56.048 0.086 0.000 1.302 137 H CB 0.432 30.230 29.762 0.060 0.000 1.373 137 H HN 0.828 nan 8.280 nan 0.000 0.497 138 E N -0.651 119.546 120.200 -0.006 0.000 2.047 138 E HA -0.092 4.258 4.350 0.001 0.000 0.191 138 E C 2.506 179.046 176.600 -0.100 0.000 0.987 138 E CA 1.439 57.732 56.400 -0.178 0.000 0.799 138 E CB -0.323 29.055 29.700 -0.536 0.000 0.752 138 E HN 0.478 nan 8.360 nan 0.000 0.449 139 C N 0.187 119.531 119.300 0.073 0.000 2.492 139 C HA 0.230 4.690 4.460 0.001 0.000 0.279 139 C C 1.584 176.848 174.990 0.455 0.000 1.335 139 C CA 0.075 59.278 59.018 0.309 0.000 1.734 139 C CB -1.007 27.013 27.740 0.467 0.000 2.027 139 C HN 0.397 nan 8.230 nan 0.000 0.496 140 G N -0.523 108.491 108.800 0.356 0.000 2.313 140 G HA2 0.199 4.159 3.960 0.001 0.000 0.250 140 G HA3 0.199 4.159 3.960 0.001 0.000 0.250 140 G C 0.803 175.644 174.900 -0.098 0.000 1.281 140 G CA -0.191 44.933 45.100 0.039 0.000 0.917 140 G HN 0.523 nan 8.290 nan 0.000 0.501 141 C N 1.692 120.864 119.300 -0.213 0.000 2.411 141 C HA 0.063 4.524 4.460 0.001 0.000 0.279 141 C C 1.264 176.170 174.990 -0.141 0.000 1.288 141 C CA 1.383 60.307 59.018 -0.157 0.000 1.764 141 C CB -1.130 26.500 27.740 -0.183 0.000 1.974 141 C HN 0.940 nan 8.230 nan 0.000 0.498 142 D N -3.058 117.244 120.400 -0.163 0.000 2.759 142 D HA 0.152 4.793 4.640 0.001 0.000 0.321 142 D C -0.185 176.055 176.300 -0.100 0.000 1.267 142 D CA -0.574 53.357 54.000 -0.115 0.000 0.933 142 D CB -0.101 40.641 40.800 -0.096 0.000 1.431 142 D HN -0.225 nan 8.370 nan 0.000 0.504 143 D N -1.075 119.290 120.400 -0.059 0.000 2.378 143 D HA -0.071 4.570 4.640 0.001 0.000 0.222 143 D C 1.272 177.549 176.300 -0.038 0.000 0.980 143 D CA 1.484 55.466 54.000 -0.031 0.000 0.907 143 D CB 0.126 40.918 40.800 -0.013 0.000 0.899 143 D HN 0.544 nan 8.370 nan 0.000 0.527 144 T N -2.392 112.125 114.554 -0.063 0.000 3.060 144 T HA 0.039 4.389 4.350 0.001 0.000 0.249 144 T C 1.001 175.660 174.700 -0.068 0.000 1.079 144 T CA -0.317 61.751 62.100 -0.053 0.000 1.013 144 T CB -0.379 68.460 68.868 -0.049 0.000 0.975 144 T HN -0.058 nan 8.240 nan 0.000 0.518 145 C N 3.651 122.865 119.300 -0.143 0.000 2.482 145 C HA 0.730 5.190 4.460 0.001 0.000 0.378 145 C C 0.593 175.592 174.990 0.016 0.000 1.284 145 C CA -1.268 57.591 59.018 -0.265 0.000 1.826 145 C CB -0.874 26.402 27.740 -0.773 0.000 2.473 145 C HN 0.573 nan 8.230 nan 0.000 0.562 146 V N 2.823 122.869 119.914 0.219 0.000 3.040 146 V HA 0.814 4.934 4.120 0.001 0.000 0.312 146 V C -0.832 175.610 176.094 0.581 0.000 1.115 146 V CA -0.856 61.665 62.300 0.367 0.000 0.998 146 V CB 1.726 33.658 31.823 0.182 0.000 1.042 146 V HN 0.699 nan 8.190 nan 0.000 0.433 147 L N 2.538 124.079 121.223 0.530 0.000 2.362 147 L HA 0.730 5.071 4.340 0.001 0.000 0.271 147 L C 0.304 177.518 176.870 0.573 0.000 1.002 147 L CA -0.549 54.593 54.840 0.502 0.000 0.818 147 L CB 2.000 44.288 42.059 0.381 0.000 1.298 147 L HN 1.135 nan 8.230 nan 0.000 0.420 148 C N 0.352 119.954 119.300 0.504 0.000 2.403 148 C HA 0.380 4.840 4.460 0.001 0.000 0.361 148 C C 1.757 176.889 174.990 0.237 0.000 1.274 148 C CA -0.628 58.684 59.018 0.489 0.000 2.433 148 C CB 0.612 28.470 27.740 0.197 0.000 2.323 148 C HN 0.895 nan 8.230 nan 0.000 0.614 149 I N 0.910 121.539 120.570 0.099 0.000 2.567 149 I HA -0.122 4.049 4.170 0.001 0.000 0.257 149 I C 2.300 178.286 176.117 -0.218 0.000 1.184 149 I CA 1.650 62.891 61.300 -0.098 0.000 1.451 149 I CB -0.707 37.221 38.000 -0.119 0.000 1.089 149 I HN 0.714 nan 8.210 nan 0.000 0.441 150 H N -1.575 117.480 119.070 -0.026 0.000 2.535 150 H HA 0.114 4.671 4.556 0.001 0.000 0.273 150 H C 2.094 177.424 175.328 0.004 0.000 0.983 150 H CA 1.186 57.165 56.048 -0.115 0.000 1.238 150 H CB -0.167 29.360 29.762 -0.391 0.000 1.412 150 H HN 0.395 nan 8.280 nan 0.000 0.562 151 C N -0.096 119.288 119.300 0.141 0.000 2.563 151 C HA 0.125 4.585 4.460 0.001 0.000 0.346 151 C C 1.242 176.271 174.990 0.066 0.000 1.334 151 C CA -0.723 58.378 59.018 0.137 0.000 1.938 151 C CB -0.651 27.203 27.740 0.189 0.000 2.445 151 C HN 0.307 nan 8.230 nan 0.000 0.541 152 F N 3.632 123.511 119.950 -0.117 0.000 2.590 152 F HA 0.178 4.705 4.527 0.001 0.000 0.389 152 F C 0.257 175.971 175.800 -0.143 0.000 1.049 152 F CA 0.506 58.380 58.000 -0.210 0.000 1.199 152 F CB 0.101 38.727 39.000 -0.624 0.000 1.058 152 F HN 0.183 nan 8.300 nan 0.000 0.556 153 N N 8.637 126.957 118.700 -0.633 0.000 2.511 153 N HA 0.321 5.061 4.740 0.001 0.000 0.249 153 N C -2.054 173.078 175.510 -0.629 0.000 0.971 153 N CA -2.417 50.358 53.050 -0.458 0.000 0.938 153 N CB 1.640 39.960 38.487 -0.280 0.000 1.131 153 N HN 0.227 nan 8.380 nan 0.000 0.505 154 P HA -0.232 nan 4.420 nan 0.000 0.218 154 P C 0.690 177.867 177.300 -0.205 0.000 1.154 154 P CA 2.034 65.009 63.100 -0.209 0.000 0.872 154 P CB 0.325 32.022 31.700 -0.006 0.000 0.790 155 K N -1.687 118.581 120.400 -0.220 0.000 2.432 155 K HA -0.045 4.275 4.320 0.001 0.000 0.196 155 K C 1.445 177.859 176.600 -0.310 0.000 1.038 155 K CA 1.287 57.446 56.287 -0.214 0.000 0.986 155 K CB -1.016 31.381 32.500 -0.172 0.000 0.782 155 K HN 0.008 nan 8.250 nan 0.000 0.485 156 D N 0.826 120.947 120.400 -0.465 0.000 2.224 156 D HA -0.083 4.557 4.640 0.001 0.000 0.205 156 D C 0.141 175.923 176.300 -0.864 0.000 0.965 156 D CA 0.915 54.507 54.000 -0.681 0.000 0.852 156 D CB 0.110 40.309 40.800 -1.002 0.000 0.947 156 D HN 0.435 nan 8.370 nan 0.000 0.494 157 H N -0.301 118.583 119.070 -0.310 0.000 2.551 157 H HA 0.205 4.762 4.556 0.001 0.000 0.238 157 H C 1.392 176.537 175.328 -0.306 0.000 1.345 157 H CA -0.254 55.613 56.048 -0.301 0.000 1.105 157 H CB 0.383 30.151 29.762 0.010 0.000 1.805 157 H HN -0.134 nan 8.280 nan 0.000 0.553 158 V N 1.399 121.091 119.914 -0.371 0.000 2.214 158 V HA -0.266 3.855 4.120 0.001 0.000 0.245 158 V C 1.159 177.168 176.094 -0.141 0.000 1.047 158 V CA 2.019 64.194 62.300 -0.209 0.000 0.998 158 V CB -0.167 31.536 31.823 -0.200 0.000 0.633 158 V HN 0.529 nan 8.190 nan 0.000 0.446 159 N N -1.336 117.263 118.700 -0.169 0.000 2.378 159 N HA 0.154 4.895 4.740 0.001 0.000 0.243 159 N C -0.142 175.468 175.510 0.165 0.000 1.137 159 N CA -0.042 53.004 53.050 -0.008 0.000 0.862 159 N CB -0.066 38.445 38.487 0.039 0.000 1.116 159 N HN 0.659 nan 8.380 nan 0.000 0.499 160 H N -0.980 118.119 119.070 0.048 0.000 2.533 160 H HA 0.263 4.820 4.556 0.001 0.000 0.343 160 H C -0.538 174.814 175.328 0.040 0.000 1.160 160 H CA -0.972 55.154 56.048 0.131 0.000 1.218 160 H CB 0.983 30.899 29.762 0.256 0.000 1.566 160 H HN 0.199 nan 8.280 nan 0.000 0.522 161 H N 1.126 120.364 119.070 0.281 0.000 2.761 161 H HA 0.230 4.787 4.556 0.001 0.000 0.284 161 H C -0.607 174.837 175.328 0.193 0.000 1.105 161 H CA -0.313 55.844 56.048 0.182 0.000 1.352 161 H CB 0.191 30.010 29.762 0.095 0.000 1.423 161 H HN 0.142 nan 8.280 nan 0.000 0.464 162 V N 2.917 122.975 119.914 0.240 0.000 2.581 162 V HA 0.281 4.401 4.120 0.001 0.000 0.303 162 V C -0.186 175.969 176.094 0.103 0.000 1.041 162 V CA -0.794 61.624 62.300 0.197 0.000 0.907 162 V CB 2.049 34.024 31.823 0.254 0.000 0.994 162 V HN 0.866 nan 8.190 nan 0.000 0.442 163 C N 3.515 122.845 119.300 0.049 0.000 2.441 163 C HA 0.747 5.207 4.460 0.001 0.000 0.318 163 C C 0.245 175.135 174.990 -0.166 0.000 1.222 163 C CA -0.080 58.918 59.018 -0.034 0.000 1.474 163 C CB 0.822 28.558 27.740 -0.007 0.000 2.125 163 C HN 0.959 nan 8.230 nan 0.000 0.479 164 T N 5.009 119.409 114.554 -0.258 0.000 2.788 164 T HA 0.369 4.720 4.350 0.001 0.000 0.296 164 T C -0.662 173.832 174.700 -0.344 0.000 1.009 164 T CA 0.047 61.854 62.100 -0.489 0.000 0.949 164 T CB 0.884 69.404 68.868 -0.580 0.000 0.946 164 T HN 0.817 nan 8.240 nan 0.000 0.453 165 D N 1.917 122.105 120.400 -0.353 0.000 2.384 165 D HA 0.471 5.111 4.640 0.001 0.000 0.250 165 D C -0.527 175.609 176.300 -0.272 0.000 1.029 165 D CA -0.951 52.896 54.000 -0.254 0.000 0.990 165 D CB 0.927 41.602 40.800 -0.208 0.000 1.175 165 D HN 0.202 nan 8.370 nan 0.000 0.532 166 I N 1.504 121.959 120.570 -0.192 0.000 2.404 166 I HA 0.167 4.337 4.170 0.001 0.000 0.293 166 I C 0.298 176.333 176.117 -0.136 0.000 0.992 166 I CA -0.805 60.399 61.300 -0.161 0.000 1.149 166 I CB 1.018 38.950 38.000 -0.113 0.000 1.315 166 I HN 0.407 nan 8.210 nan 0.000 0.446 167 C N 6.989 126.212 119.300 -0.128 0.000 2.633 167 C HA 0.361 4.821 4.460 0.001 0.000 0.415 167 C C 1.264 176.220 174.990 -0.056 0.000 1.393 167 C CA 0.194 59.161 59.018 -0.084 0.000 1.700 167 C CB -0.921 26.812 27.740 -0.011 0.000 2.541 167 C HN 1.002 nan 8.230 nan 0.000 0.603 168 T N 1.721 116.244 114.554 -0.051 0.000 2.870 168 T HA 0.383 4.733 4.350 0.001 0.000 0.277 168 T C 1.041 175.663 174.700 -0.130 0.000 1.000 168 T CA -0.001 62.048 62.100 -0.086 0.000 0.982 168 T CB 0.948 69.777 68.868 -0.066 0.000 1.249 168 T HN 0.766 nan 8.240 nan 0.000 0.589 169 E N -0.052 119.969 120.200 -0.298 0.000 2.265 169 E HA -0.086 4.264 4.350 0.001 0.000 0.196 169 E C 1.073 177.481 176.600 -0.320 0.000 0.996 169 E CA 1.145 57.316 56.400 -0.381 0.000 0.832 169 E CB -0.577 28.761 29.700 -0.603 0.000 0.756 169 E HN 0.734 nan 8.360 nan 0.000 0.491 170 F N 1.527 121.478 119.950 0.001 0.000 2.749 170 F HA 0.163 4.691 4.527 0.001 0.000 0.300 170 F C 0.547 176.348 175.800 0.001 0.000 1.103 170 F CA -0.312 57.688 58.000 0.000 0.000 1.342 170 F CB 0.552 39.548 39.000 -0.007 0.000 1.098 170 F HN -0.210 nan 8.300 nan 0.000 0.586 171 T N 0.525 115.152 114.554 0.122 0.000 2.769 171 T HA 0.050 4.401 4.350 0.001 0.000 0.293 171 T C 0.526 175.286 174.700 0.100 0.000 0.931 171 T CA 0.158 62.307 62.100 0.082 0.000 1.139 171 T CB 0.758 69.641 68.868 0.026 0.000 0.881 171 T HN -0.072 nan 8.240 nan 0.000 0.532 172 S N 3.161 118.924 115.700 0.104 0.000 2.497 172 S HA 0.465 4.935 4.470 0.001 0.000 0.176 172 S C 0.694 175.370 174.600 0.127 0.000 1.445 172 S CA -0.823 57.441 58.200 0.106 0.000 1.092 172 S CB 0.080 63.331 63.200 0.085 0.000 1.216 172 S HN 0.870 nan 8.310 nan 0.000 0.486 173 G N 1.997 110.920 108.800 0.205 0.000 2.371 173 G HA2 0.686 4.646 3.960 0.001 0.000 0.326 173 G HA3 0.686 4.646 3.960 0.001 0.000 0.326 173 G C -0.514 174.618 174.900 0.388 0.000 1.127 173 G CA -0.726 44.562 45.100 0.315 0.000 0.885 173 G HN 0.637 nan 8.290 nan 0.000 0.477 174 I N 0.120 120.864 120.570 0.291 0.000 2.608 174 I HA 0.565 4.736 4.170 0.001 0.000 0.295 174 I C -0.029 176.221 176.117 0.222 0.000 1.049 174 I CA -1.075 60.305 61.300 0.133 0.000 1.063 174 I CB 1.878 39.897 38.000 0.032 0.000 1.248 174 I HN 0.516 nan 8.210 nan 0.000 0.424 175 C N 5.912 125.221 119.300 0.015 0.000 2.590 175 C HA 0.094 4.554 4.460 0.001 0.000 0.411 175 C C 1.237 176.336 174.990 0.181 0.000 1.420 175 C CA 0.213 59.336 59.018 0.174 0.000 1.643 175 C CB -0.728 27.016 27.740 0.008 0.000 2.528 175 C HN 0.904 nan 8.230 nan 0.000 0.606 176 D N 3.190 123.788 120.400 0.329 0.000 2.349 176 D HA 0.048 4.689 4.640 0.001 0.000 0.214 176 D C 0.861 177.481 176.300 0.534 0.000 1.063 176 D CA 0.163 54.371 54.000 0.347 0.000 0.847 176 D CB -0.028 40.923 40.800 0.251 0.000 0.933 176 D HN 0.723 nan 8.370 nan 0.000 0.513 177 C N 0.823 120.356 119.300 0.388 0.000 2.523 177 C HA 0.282 4.742 4.460 0.001 0.000 0.406 177 C C 1.966 177.109 174.990 0.255 0.000 1.449 177 C CA 1.487 60.672 59.018 0.277 0.000 1.588 177 C CB -1.189 26.674 27.740 0.205 0.000 2.514 177 C HN 0.744 nan 8.230 nan 0.000 0.606 178 G N 4.690 113.666 108.800 0.293 0.000 2.176 178 G HA2 -0.212 3.749 3.960 0.001 0.000 0.253 178 G HA3 -0.212 3.749 3.960 0.001 0.000 0.253 178 G C -0.069 174.963 174.900 0.220 0.000 0.979 178 G CA 0.482 45.745 45.100 0.271 0.000 0.641 178 G HN 0.917 nan 8.290 nan 0.000 0.530 179 D N 0.852 121.409 120.400 0.261 0.000 2.468 179 D HA 0.402 5.042 4.640 0.001 0.000 0.218 179 D C 1.324 177.762 176.300 0.229 0.000 1.155 179 D CA -0.358 53.750 54.000 0.181 0.000 0.924 179 D CB 0.240 41.109 40.800 0.115 0.000 1.029 179 D HN 0.438 nan 8.370 nan 0.000 0.515 180 E N 1.644 121.955 120.200 0.185 0.000 2.331 180 E HA -0.162 4.189 4.350 0.001 0.000 0.199 180 E C 0.955 177.624 176.600 0.115 0.000 1.008 180 E CA 0.776 57.289 56.400 0.187 0.000 0.843 180 E CB 0.363 30.132 29.700 0.115 0.000 0.761 180 E HN 0.588 nan 8.360 nan 0.000 0.507 181 E N -0.726 119.498 120.200 0.039 0.000 2.435 181 E HA -0.027 4.323 4.350 0.001 0.000 0.195 181 E C 1.434 177.956 176.600 -0.131 0.000 1.029 181 E CA 0.419 56.803 56.400 -0.026 0.000 0.865 181 E CB 0.273 29.955 29.700 -0.029 0.000 0.833 181 E HN 0.178 nan 8.360 nan 0.000 0.510 182 A N 0.040 122.701 122.820 -0.265 0.000 2.275 182 A HA 0.061 4.381 4.320 0.001 0.000 0.212 182 A C -0.348 176.618 177.584 -1.031 0.000 1.201 182 A CA -0.071 51.548 52.037 -0.697 0.000 0.843 182 A CB -0.046 18.420 19.000 -0.890 0.000 0.873 182 A HN 0.166 nan 8.150 nan 0.000 0.492 183 W N -1.311 120.005 121.300 0.027 0.000 2.883 183 W HA 0.450 5.110 4.660 0.001 0.000 0.335 183 W C 0.305 176.832 176.519 0.014 0.000 1.083 183 W CA -1.008 56.355 57.345 0.031 0.000 1.233 183 W CB 1.056 30.544 29.460 0.046 0.000 1.412 183 W HN -0.069 nan 8.180 nan 0.000 0.490 184 N N 0.537 119.390 118.700 0.254 0.000 2.300 184 N HA -0.007 4.734 4.740 0.001 0.000 0.179 184 N C 0.102 175.687 175.510 0.127 0.000 1.016 184 N CA 0.735 53.864 53.050 0.132 0.000 0.876 184 N CB 0.184 38.719 38.487 0.079 0.000 0.979 184 N HN 0.184 nan 8.380 nan 0.000 0.432 185 S N 0.940 116.735 115.700 0.158 0.000 2.607 185 S HA 0.513 4.984 4.470 0.001 0.000 0.303 185 S C -2.605 172.029 174.600 0.057 0.000 1.086 185 S CA -1.156 57.103 58.200 0.098 0.000 0.995 185 S CB 2.188 65.448 63.200 0.100 0.000 1.084 185 S HN 0.005 nan 8.310 nan 0.000 0.507 186 P HA 0.196 nan 4.420 nan 0.000 0.268 186 P C -0.996 176.103 177.300 -0.335 0.000 1.204 186 P CA 0.011 63.019 63.100 -0.154 0.000 0.768 186 P CB 0.203 31.792 31.700 -0.186 0.000 0.842 187 L N 3.749 124.743 121.223 -0.382 0.000 2.379 187 L HA 0.320 4.660 4.340 0.001 0.000 0.269 187 L C 0.459 176.959 176.870 -0.617 0.000 1.084 187 L CA -0.702 53.855 54.840 -0.473 0.000 0.802 187 L CB 0.436 42.225 42.059 -0.449 0.000 1.175 187 L HN 0.452 nan 8.230 nan 0.000 0.448 188 H N 0.224 119.179 119.070 -0.192 0.000 2.697 188 H HA 0.173 4.729 4.556 0.001 0.000 0.270 188 H C -0.362 174.875 175.328 -0.151 0.000 1.188 188 H CA -0.559 55.397 56.048 -0.152 0.000 1.322 188 H CB 1.059 30.730 29.762 -0.151 0.000 1.405 188 H HN 0.572 nan 8.280 nan 0.000 0.502 189 C N 3.776 123.041 119.300 -0.058 0.000 2.523 189 C HA -0.073 4.388 4.460 0.001 0.000 0.406 189 C C 2.235 177.207 174.990 -0.030 0.000 1.449 189 C CA 0.199 59.190 59.018 -0.045 0.000 1.588 189 C CB -0.463 27.232 27.740 -0.074 0.000 2.514 189 C HN 1.011 nan 8.230 nan 0.000 0.606 190 K N 3.839 124.227 120.400 -0.020 0.000 2.103 190 K HA -0.149 4.171 4.320 0.001 0.000 0.207 190 K C 1.999 178.610 176.600 0.019 0.000 1.048 190 K CA 1.834 58.114 56.287 -0.012 0.000 0.930 190 K CB -0.217 32.281 32.500 -0.004 0.000 0.716 190 K HN 0.900 nan 8.250 nan 0.000 0.444 191 A N 1.225 124.074 122.820 0.047 0.000 2.067 191 A HA -0.115 4.205 4.320 0.001 0.000 0.219 191 A C 1.538 179.127 177.584 0.009 0.000 1.158 191 A CA 1.144 53.221 52.037 0.067 0.000 0.661 191 A CB -0.210 18.866 19.000 0.127 0.000 0.801 191 A HN 0.329 nan 8.150 nan 0.000 0.452 192 E N 0.637 120.820 120.200 -0.029 0.000 2.478 192 E HA -0.051 4.300 4.350 0.001 0.000 0.198 192 E C 0.317 176.902 176.600 -0.026 0.000 1.046 192 E CA 0.342 56.716 56.400 -0.043 0.000 0.870 192 E CB 0.029 29.695 29.700 -0.057 0.000 0.818 192 E HN 0.774 nan 8.360 nan 0.000 0.527 193 E N 0.000 120.190 120.200 -0.016 0.000 0.000 193 E HA 0.000 4.351 4.350 0.001 0.000 0.000 193 E CA 0.000 56.390 56.400 -0.016 0.000 0.000 193 E CB 0.000 29.689 29.700 -0.018 0.000 0.000 193 E HN 0.000 nan 8.360 nan 0.000 0.000