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_B 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 3.961 3.960 0.002 0.000 0.244 113 G C 0.000 174.930 174.900 0.051 0.000 0.946 113 G CA 0.000 45.124 45.100 0.039 0.000 0.502 114 S N -1.227 114.519 115.700 0.077 0.000 2.616 114 S HA 0.801 5.273 4.470 0.002 0.000 0.277 114 S C -0.431 174.239 174.600 0.116 0.000 1.234 114 S CA -0.656 57.599 58.200 0.092 0.000 1.028 114 S CB 1.819 65.089 63.200 0.117 0.000 0.988 114 S HN 1.268 nan 8.310 nan 0.000 0.522 115 V N 3.532 123.498 119.914 0.087 0.000 2.623 115 V HA 0.464 4.585 4.120 0.002 0.000 0.304 115 V C -1.080 175.064 176.094 0.083 0.000 1.054 115 V CA -0.560 61.791 62.300 0.086 0.000 0.882 115 V CB 1.572 33.417 31.823 0.036 0.000 1.002 115 V HN 1.037 nan 8.190 nan 0.000 0.424 116 H N 4.118 123.193 119.070 0.008 0.000 3.013 116 H HA 0.491 5.048 4.556 0.002 0.000 0.326 116 H C -0.582 174.750 175.328 0.008 0.000 0.973 116 H CA -0.733 55.309 56.048 -0.010 0.000 1.369 116 H CB 1.557 31.295 29.762 -0.041 0.000 1.598 116 H HN 0.623 nan 8.280 nan 0.000 0.518 117 K N 2.568 123.090 120.400 0.202 0.000 2.185 117 K HA 0.123 4.444 4.320 0.002 0.000 0.271 117 K C 0.143 176.859 176.600 0.195 0.000 1.013 117 K CA -0.477 55.863 56.287 0.089 0.000 0.943 117 K CB 0.576 33.061 32.500 -0.026 0.000 0.998 117 K HN 0.675 nan 8.250 nan 0.000 0.468 118 H N -1.683 117.445 119.070 0.097 0.000 2.502 118 H HA 0.215 4.772 4.556 0.002 0.000 0.268 118 H C -0.865 174.489 175.328 0.044 0.000 1.177 118 H CA -0.781 55.304 56.048 0.061 0.000 0.961 118 H CB -0.313 29.456 29.762 0.012 0.000 1.737 118 H HN 0.260 nan 8.280 nan 0.000 0.569 119 T N 0.883 115.400 114.554 -0.061 0.000 2.871 119 T HA 0.321 4.673 4.350 0.002 0.000 0.296 119 T C 1.523 176.237 174.700 0.024 0.000 0.998 119 T CA 1.119 63.185 62.100 -0.056 0.000 1.162 119 T CB 0.571 69.410 68.868 -0.047 0.000 0.947 119 T HN 0.976 nan 8.240 nan 0.000 0.536 120 G N 3.035 111.856 108.800 0.036 0.000 2.194 120 G HA2 -0.226 3.736 3.960 0.002 0.000 0.236 120 G HA3 -0.226 3.736 3.960 0.002 0.000 0.236 120 G C 0.105 175.050 174.900 0.076 0.000 0.987 120 G CA 0.179 45.309 45.100 0.049 0.000 0.635 120 G HN 1.006 nan 8.290 nan 0.000 0.520 121 R N -0.413 120.164 120.500 0.129 0.000 2.846 121 R HA 0.655 4.997 4.340 0.002 0.000 0.263 121 R C -0.030 176.392 176.300 0.204 0.000 1.080 121 R CA -0.527 55.651 56.100 0.130 0.000 0.961 121 R CB 0.242 30.596 30.300 0.089 0.000 1.231 121 R HN 0.237 nan 8.270 nan 0.000 0.465 122 N N -0.119 118.629 118.700 0.080 0.000 2.424 122 N HA -0.011 4.731 4.740 0.002 0.000 0.257 122 N C 0.394 175.717 175.510 -0.312 0.000 1.250 122 N CA -0.360 52.676 53.050 -0.023 0.000 0.946 122 N CB 1.343 39.823 38.487 -0.012 0.000 1.175 122 N HN 0.731 nan 8.380 nan 0.000 0.477 123 C N 0.495 119.422 119.300 -0.620 0.000 2.541 123 C HA 0.207 4.668 4.460 0.002 0.000 0.282 123 C C 1.950 176.748 174.990 -0.320 0.000 1.263 123 C CA 1.853 60.417 59.018 -0.755 0.000 1.709 123 C CB -1.875 25.497 27.740 -0.613 0.000 2.097 123 C HN 0.968 nan 8.230 nan 0.000 0.480 124 G N 0.876 109.559 108.800 -0.195 0.000 2.166 124 G HA2 -0.316 3.645 3.960 0.002 0.000 0.260 124 G HA3 -0.316 3.645 3.960 0.002 0.000 0.260 124 G C 0.410 175.217 174.900 -0.155 0.000 0.986 124 G CA 0.672 45.696 45.100 -0.127 0.000 0.683 124 G HN 0.969 nan 8.290 nan 0.000 0.527 125 R N 0.727 121.096 120.500 -0.219 0.000 2.484 125 R HA 0.258 4.600 4.340 0.002 0.000 0.293 125 R C 0.658 176.762 176.300 -0.328 0.000 1.023 125 R CA 0.070 56.016 56.100 -0.257 0.000 1.037 125 R CB 0.255 30.389 30.300 -0.276 0.000 0.951 125 R HN 0.310 nan 8.270 nan 0.000 0.418 126 K N 5.163 125.440 120.400 -0.206 0.000 2.349 126 K HA 0.058 4.379 4.320 0.002 0.000 0.288 126 K C -0.879 175.634 176.600 -0.146 0.000 1.058 126 K CA -0.307 55.904 56.287 -0.126 0.000 0.953 126 K CB 0.397 32.877 32.500 -0.034 0.000 0.997 126 K HN 0.333 nan 8.250 nan 0.000 0.477 127 F N 3.588 123.558 119.950 0.033 0.000 2.563 127 F HA 0.083 4.610 4.527 0.001 0.000 0.363 127 F C 1.101 176.912 175.800 0.019 0.000 1.123 127 F CA 0.259 58.281 58.000 0.038 0.000 1.307 127 F CB 0.506 39.527 39.000 0.035 0.000 1.115 127 F HN 0.271 nan 8.300 nan 0.000 0.592 128 K N 3.042 123.556 120.400 0.191 0.000 2.123 128 K HA 0.396 4.717 4.320 0.002 0.000 0.248 128 K C -0.256 176.402 176.600 0.097 0.000 0.969 128 K CA -0.954 55.397 56.287 0.106 0.000 0.882 128 K CB 1.676 34.218 32.500 0.070 0.000 1.080 128 K HN 0.317 nan 8.250 nan 0.000 0.441 129 I N 1.416 122.013 120.570 0.045 0.000 2.826 129 I HA -0.138 4.033 4.170 0.002 0.000 0.295 129 I C 1.582 177.713 176.117 0.024 0.000 1.213 129 I CA 1.431 62.741 61.300 0.016 0.000 1.436 129 I CB -0.991 37.001 38.000 -0.013 0.000 1.348 129 I HN 1.037 nan 8.210 nan 0.000 0.570 130 G N 5.079 113.885 108.800 0.011 0.000 2.217 130 G HA2 -0.231 3.730 3.960 0.002 0.000 0.246 130 G HA3 -0.231 3.730 3.960 0.002 0.000 0.246 130 G C 0.298 175.210 174.900 0.020 0.000 0.990 130 G CA -0.159 44.946 45.100 0.007 0.000 0.627 130 G HN 0.627 nan 8.290 nan 0.000 0.522 131 E N 2.146 122.382 120.200 0.061 0.000 2.343 131 E HA 0.405 4.756 4.350 0.002 0.000 0.269 131 E C -2.260 174.372 176.600 0.053 0.000 1.047 131 E CA -1.554 54.913 56.400 0.112 0.000 0.874 131 E CB 1.316 31.159 29.700 0.238 0.000 1.033 131 E HN 0.238 nan 8.360 nan 0.000 0.409 132 P HA 0.184 nan 4.420 nan 0.000 0.285 132 P C -1.100 176.117 177.300 -0.138 0.000 1.259 132 P CA -0.380 62.633 63.100 -0.144 0.000 0.794 132 P CB 0.726 32.282 31.700 -0.242 0.000 0.940 133 L N 4.212 125.194 121.223 -0.402 0.000 2.296 133 L HA 0.397 4.739 4.340 0.002 0.000 0.286 133 L C -0.040 176.645 176.870 -0.308 0.000 1.023 133 L CA -0.544 54.030 54.840 -0.443 0.000 0.812 133 L CB 0.591 42.225 42.059 -0.708 0.000 1.223 133 L HN 0.299 nan 8.230 nan 0.000 0.421 134 Y N 2.747 123.010 120.300 -0.062 0.000 2.328 134 Y HA 0.608 5.159 4.550 0.002 0.000 0.337 134 Y C 0.251 176.164 175.900 0.020 0.000 1.008 134 Y CA -0.423 57.602 58.100 -0.126 0.000 1.129 134 Y CB 1.282 39.568 38.460 -0.289 0.000 1.185 134 Y HN 0.437 nan 8.280 nan 0.000 0.476 135 R N 1.928 122.494 120.500 0.111 0.000 2.637 135 R HA 0.611 4.953 4.340 0.002 0.000 0.291 135 R C -1.506 174.896 176.300 0.171 0.000 0.963 135 R CA -0.731 55.472 56.100 0.172 0.000 0.901 135 R CB 1.862 32.220 30.300 0.097 0.000 1.160 135 R HN 0.708 nan 8.270 nan 0.000 0.457 136 C N 2.955 122.384 119.300 0.216 0.000 2.319 136 C HA 0.264 4.725 4.460 0.002 0.000 0.323 136 C C 1.675 176.789 174.990 0.207 0.000 1.277 136 C CA -0.466 58.657 59.018 0.176 0.000 1.517 136 C CB -0.079 27.669 27.740 0.014 0.000 2.206 136 C HN 1.080 nan 8.230 nan 0.000 0.486 137 H N 2.425 121.574 119.070 0.131 0.000 2.319 137 H HA -0.133 4.424 4.556 0.002 0.000 0.297 137 H C 1.631 176.994 175.328 0.058 0.000 1.097 137 H CA 2.918 59.018 56.048 0.087 0.000 1.285 137 H CB 0.470 30.279 29.762 0.079 0.000 1.368 137 H HN 0.844 nan 8.280 nan 0.000 0.495 138 E N -1.119 119.144 120.200 0.105 0.000 2.158 138 E HA -0.035 4.317 4.350 0.002 0.000 0.191 138 E C 2.231 178.782 176.600 -0.082 0.000 0.982 138 E CA 1.080 57.451 56.400 -0.049 0.000 0.823 138 E CB 0.057 29.633 29.700 -0.206 0.000 0.766 138 E HN 0.467 nan 8.360 nan 0.000 0.468 139 C N -0.010 119.298 119.300 0.014 0.000 2.518 139 C HA 0.255 4.716 4.460 0.002 0.000 0.283 139 C C 1.588 176.805 174.990 0.378 0.000 1.351 139 C CA 0.013 59.173 59.018 0.236 0.000 1.745 139 C CB -0.809 27.167 27.740 0.395 0.000 2.107 139 C HN 0.392 nan 8.230 nan 0.000 0.502 140 G N -0.230 108.758 108.800 0.313 0.000 2.299 140 G HA2 0.215 4.176 3.960 0.002 0.000 0.256 140 G HA3 0.215 4.176 3.960 0.002 0.000 0.256 140 G C 0.791 175.606 174.900 -0.141 0.000 1.259 140 G CA -0.125 44.964 45.100 -0.018 0.000 0.943 140 G HN 0.551 nan 8.290 nan 0.000 0.479 141 C N 1.910 121.064 119.300 -0.244 0.000 2.411 141 C HA 0.054 4.515 4.460 0.002 0.000 0.279 141 C C 1.304 176.196 174.990 -0.164 0.000 1.288 141 C CA 1.266 60.177 59.018 -0.178 0.000 1.764 141 C CB -1.170 26.453 27.740 -0.195 0.000 1.974 141 C HN 0.936 nan 8.230 nan 0.000 0.498 142 D N -2.642 117.644 120.400 -0.190 0.000 2.664 142 D HA 0.191 4.833 4.640 0.002 0.000 0.292 142 D C -0.105 176.120 176.300 -0.125 0.000 1.214 142 D CA -0.504 53.411 54.000 -0.141 0.000 0.932 142 D CB 0.004 40.734 40.800 -0.117 0.000 1.420 142 D HN -0.246 nan 8.370 nan 0.000 0.471 143 D N -1.490 118.860 120.400 -0.083 0.000 2.350 143 D HA -0.065 4.577 4.640 0.002 0.000 0.216 143 D C 1.466 177.738 176.300 -0.047 0.000 0.968 143 D CA 1.646 55.616 54.000 -0.050 0.000 0.894 143 D CB -0.019 40.761 40.800 -0.032 0.000 0.909 143 D HN 0.487 nan 8.370 nan 0.000 0.520 144 T N -3.084 111.428 114.554 -0.070 0.000 3.060 144 T HA 0.101 4.452 4.350 0.002 0.000 0.249 144 T C 1.025 175.688 174.700 -0.062 0.000 1.079 144 T CA -0.369 61.699 62.100 -0.054 0.000 1.013 144 T CB -0.618 68.219 68.868 -0.051 0.000 0.975 144 T HN -0.028 nan 8.240 nan 0.000 0.518 145 C N 3.631 122.847 119.300 -0.140 0.000 2.629 145 C HA 0.690 5.151 4.460 0.002 0.000 0.410 145 C C 0.626 175.658 174.990 0.070 0.000 1.339 145 C CA -1.099 57.770 59.018 -0.248 0.000 1.810 145 C CB -0.987 26.292 27.740 -0.768 0.000 2.549 145 C HN 0.589 nan 8.230 nan 0.000 0.589 146 V N 2.902 122.992 119.914 0.294 0.000 3.078 146 V HA 0.816 4.937 4.120 0.002 0.000 0.311 146 V C -0.922 175.552 176.094 0.634 0.000 1.138 146 V CA -0.855 61.716 62.300 0.451 0.000 1.007 146 V CB 1.741 33.729 31.823 0.275 0.000 1.045 146 V HN 0.688 nan 8.190 nan 0.000 0.432 147 L N 2.137 123.712 121.223 0.587 0.000 2.370 147 L HA 0.764 5.106 4.340 0.002 0.000 0.266 147 L C 0.245 177.479 176.870 0.607 0.000 1.002 147 L CA -0.531 54.615 54.840 0.511 0.000 0.818 147 L CB 2.108 44.393 42.059 0.377 0.000 1.325 147 L HN 1.153 nan 8.230 nan 0.000 0.418 148 C N 0.056 119.615 119.300 0.432 0.000 2.396 148 C HA 0.422 4.883 4.460 0.002 0.000 0.359 148 C C 1.763 176.921 174.990 0.280 0.000 1.307 148 C CA -0.616 58.649 59.018 0.413 0.000 2.392 148 C CB 0.602 28.409 27.740 0.113 0.000 2.245 148 C HN 0.926 nan 8.230 nan 0.000 0.615 149 I N 0.475 121.177 120.570 0.220 0.000 2.454 149 I HA -0.128 4.043 4.170 0.002 0.000 0.254 149 I C 2.314 178.370 176.117 -0.102 0.000 1.156 149 I CA 1.754 63.066 61.300 0.020 0.000 1.433 149 I CB -0.436 37.562 38.000 -0.004 0.000 1.082 149 I HN 0.810 nan 8.210 nan 0.000 0.432 150 H N -1.752 117.373 119.070 0.091 0.000 2.495 150 H HA -0.019 4.538 4.556 0.001 0.000 0.287 150 H C 2.040 177.414 175.328 0.076 0.000 1.033 150 H CA 1.472 57.566 56.048 0.075 0.000 1.307 150 H CB -0.110 29.694 29.762 0.071 0.000 1.401 150 H HN 0.378 nan 8.280 nan 0.000 0.555 151 C N -0.874 118.536 119.300 0.184 0.000 2.628 151 C HA 0.155 4.616 4.460 0.002 0.000 0.393 151 C C 0.848 175.872 174.990 0.056 0.000 1.328 151 C CA -0.765 58.339 59.018 0.143 0.000 2.079 151 C CB -0.660 27.190 27.740 0.183 0.000 2.663 151 C HN 0.435 nan 8.230 nan 0.000 0.557 152 F N 3.641 123.517 119.950 -0.123 0.000 2.590 152 F HA 0.210 4.739 4.527 0.002 0.000 0.389 152 F C 0.194 175.910 175.800 -0.140 0.000 1.049 152 F CA 0.558 58.432 58.000 -0.211 0.000 1.199 152 F CB 0.114 38.745 39.000 -0.616 0.000 1.058 152 F HN 0.185 nan 8.300 nan 0.000 0.556 153 N N 8.496 126.754 118.700 -0.736 0.000 2.518 153 N HA 0.334 5.075 4.740 0.002 0.000 0.254 153 N C -2.106 172.970 175.510 -0.724 0.000 0.979 153 N CA -2.369 50.352 53.050 -0.548 0.000 0.930 153 N CB 1.782 40.084 38.487 -0.307 0.000 1.152 153 N HN 0.215 nan 8.380 nan 0.000 0.505 154 P HA -0.181 nan 4.420 nan 0.000 0.217 154 P C 0.830 178.011 177.300 -0.198 0.000 1.151 154 P CA 1.573 64.534 63.100 -0.233 0.000 0.849 154 P CB 0.455 32.151 31.700 -0.006 0.000 0.787 155 K N -0.552 119.719 120.400 -0.215 0.000 2.044 155 K HA -0.186 4.136 4.320 0.002 0.000 0.210 155 K C 1.613 178.069 176.600 -0.239 0.000 1.049 155 K CA 1.661 57.836 56.287 -0.188 0.000 0.927 155 K CB -0.693 31.706 32.500 -0.168 0.000 0.713 155 K HN 0.190 nan 8.250 nan 0.000 0.443 156 D N -0.139 120.025 120.400 -0.392 0.000 2.309 156 D HA -0.104 4.537 4.640 0.002 0.000 0.212 156 D C 0.903 176.861 176.300 -0.571 0.000 0.968 156 D CA 1.112 54.787 54.000 -0.542 0.000 0.882 156 D CB 0.066 40.330 40.800 -0.894 0.000 0.918 156 D HN 0.391 nan 8.370 nan 0.000 0.503 157 H N -0.963 118.071 119.070 -0.059 0.000 2.649 157 H HA 0.192 4.749 4.556 0.002 0.000 0.258 157 H C 1.877 177.109 175.328 -0.161 0.000 1.165 157 H CA -0.214 55.875 56.048 0.068 0.000 1.006 157 H CB 0.288 30.176 29.762 0.211 0.000 1.743 157 H HN -0.111 nan 8.280 nan 0.000 0.609 158 V N 2.071 121.881 119.914 -0.172 0.000 2.277 158 V HA -0.346 3.775 4.120 0.002 0.000 0.255 158 V C 1.073 177.075 176.094 -0.154 0.000 1.074 158 V CA 2.737 64.953 62.300 -0.140 0.000 1.058 158 V CB -0.228 31.509 31.823 -0.143 0.000 0.656 158 V HN 0.615 nan 8.190 nan 0.000 0.449 159 N N -2.131 116.384 118.700 -0.308 0.000 2.416 159 N HA 0.178 4.920 4.740 0.002 0.000 0.267 159 N C -0.160 175.269 175.510 -0.135 0.000 1.294 159 N CA -0.267 52.663 53.050 -0.199 0.000 0.891 159 N CB -0.125 38.280 38.487 -0.137 0.000 1.238 159 N HN 0.629 nan 8.380 nan 0.000 0.508 160 H N -0.608 118.498 119.070 0.060 0.000 2.525 160 H HA 0.314 4.871 4.556 0.002 0.000 0.340 160 H C -0.207 175.124 175.328 0.005 0.000 1.168 160 H CA -0.925 55.194 56.048 0.119 0.000 1.247 160 H CB 1.089 31.009 29.762 0.264 0.000 1.568 160 H HN 0.208 nan 8.280 nan 0.000 0.536 161 H N 1.543 120.782 119.070 0.282 0.000 2.911 161 H HA 0.178 4.735 4.556 0.002 0.000 0.273 161 H C -0.645 174.788 175.328 0.174 0.000 1.157 161 H CA -0.256 55.892 56.048 0.166 0.000 1.402 161 H CB 0.271 30.078 29.762 0.075 0.000 1.463 161 H HN 0.121 nan 8.280 nan 0.000 0.475 162 V N 3.863 123.903 119.914 0.209 0.000 2.581 162 V HA 0.290 4.411 4.120 0.002 0.000 0.303 162 V C 0.435 176.575 176.094 0.076 0.000 1.041 162 V CA -0.658 61.739 62.300 0.161 0.000 0.907 162 V CB 1.821 33.766 31.823 0.203 0.000 0.994 162 V HN 0.979 nan 8.190 nan 0.000 0.442 163 C N 1.431 120.741 119.300 0.017 0.000 3.090 163 C HA 0.942 5.403 4.460 0.002 0.000 0.305 163 C C -0.055 174.821 174.990 -0.191 0.000 1.292 163 C CA -0.515 58.465 59.018 -0.062 0.000 1.482 163 C CB 1.247 28.971 27.740 -0.027 0.000 1.897 163 C HN 0.960 nan 8.230 nan 0.000 0.469 164 T N -0.379 114.014 114.554 -0.269 0.000 2.786 164 T HA 0.583 4.934 4.350 0.002 0.000 0.283 164 T C -0.882 173.651 174.700 -0.278 0.000 0.992 164 T CA 0.010 61.855 62.100 -0.425 0.000 0.954 164 T CB 1.317 69.819 68.868 -0.610 0.000 0.934 164 T HN 0.872 nan 8.240 nan 0.000 0.440 165 D N 1.588 121.825 120.400 -0.273 0.000 2.437 165 D HA 0.501 5.142 4.640 0.002 0.000 0.259 165 D C -0.436 175.731 176.300 -0.223 0.000 1.118 165 D CA -1.046 52.831 54.000 -0.205 0.000 1.017 165 D CB 1.125 41.816 40.800 -0.181 0.000 1.120 165 D HN 0.442 nan 8.370 nan 0.000 0.541 166 I N 1.434 121.909 120.570 -0.159 0.000 2.436 166 I HA 0.126 4.298 4.170 0.002 0.000 0.289 166 I C 0.179 176.227 176.117 -0.115 0.000 1.010 166 I CA -0.813 60.410 61.300 -0.129 0.000 1.098 166 I CB 0.979 38.929 38.000 -0.084 0.000 1.266 166 I HN 0.399 nan 8.210 nan 0.000 0.434 167 C N 7.658 126.890 119.300 -0.113 0.000 2.651 167 C HA 0.492 4.953 4.460 0.002 0.000 0.410 167 C C 1.074 176.038 174.990 -0.045 0.000 1.372 167 C CA 0.231 59.202 59.018 -0.079 0.000 1.707 167 C CB -1.184 26.554 27.740 -0.003 0.000 2.501 167 C HN 0.996 nan 8.230 nan 0.000 0.598 168 T N 1.653 116.177 114.554 -0.049 0.000 2.807 168 T HA 0.350 4.701 4.350 0.002 0.000 0.277 168 T C 0.941 175.551 174.700 -0.150 0.000 1.006 168 T CA -0.228 61.825 62.100 -0.077 0.000 1.006 168 T CB 0.924 69.770 68.868 -0.036 0.000 1.274 168 T HN 0.748 nan 8.240 nan 0.000 0.569 169 E N -0.260 119.747 120.200 -0.322 0.000 2.114 169 E HA -0.168 4.183 4.350 0.002 0.000 0.199 169 E C 1.120 177.417 176.600 -0.506 0.000 1.008 169 E CA 1.808 57.877 56.400 -0.551 0.000 0.810 169 E CB -0.252 28.827 29.700 -1.035 0.000 0.739 169 E HN 0.723 nan 8.360 nan 0.000 0.456 170 F N -0.906 119.039 119.950 -0.008 0.000 2.717 170 F HA 0.162 4.691 4.527 0.004 0.000 0.295 170 F C 0.748 176.536 175.800 -0.018 0.000 1.117 170 F CA -0.070 57.923 58.000 -0.011 0.000 1.361 170 F CB 0.779 39.770 39.000 -0.014 0.000 1.112 170 F HN -0.246 nan 8.300 nan 0.000 0.594 171 T N 1.760 116.369 114.554 0.092 0.000 3.029 171 T HA 0.393 4.744 4.350 0.002 0.000 0.346 171 T C -0.002 174.691 174.700 -0.012 0.000 1.211 171 T CA -0.449 61.666 62.100 0.024 0.000 1.009 171 T CB 0.446 69.307 68.868 -0.012 0.000 1.084 171 T HN 0.176 nan 8.240 nan 0.000 0.536 172 S N 1.934 117.643 115.700 0.015 0.000 2.745 172 S HA 1.041 5.512 4.470 0.002 0.000 0.306 172 S C 0.070 174.727 174.600 0.095 0.000 1.137 172 S CA -0.308 57.924 58.200 0.054 0.000 0.900 172 S CB 2.288 65.519 63.200 0.053 0.000 1.176 172 S HN 1.010 nan 8.310 nan 0.000 0.520 173 G N -0.300 108.619 108.800 0.199 0.000 2.350 173 G HA2 0.364 4.325 3.960 0.002 0.000 0.282 173 G HA3 0.364 4.325 3.960 0.002 0.000 0.282 173 G C -1.589 173.531 174.900 0.366 0.000 1.314 173 G CA -0.364 44.880 45.100 0.241 0.000 0.915 173 G HN 1.764 nan 8.290 nan 0.000 0.499 174 I N -2.687 118.061 120.570 0.296 0.000 2.828 174 I HA 0.732 4.903 4.170 0.002 0.000 0.302 174 I C 0.275 176.507 176.117 0.192 0.000 1.101 174 I CA -1.278 60.097 61.300 0.126 0.000 1.031 174 I CB 1.927 39.946 38.000 0.032 0.000 1.231 174 I HN 0.872 nan 8.210 nan 0.000 0.427 175 C N 4.163 123.449 119.300 -0.024 0.000 2.632 175 C HA 0.248 4.709 4.460 0.002 0.000 0.415 175 C C 1.147 176.224 174.990 0.145 0.000 1.332 175 C CA 0.039 59.120 59.018 0.104 0.000 1.874 175 C CB -0.474 27.229 27.740 -0.061 0.000 2.596 175 C HN 0.901 nan 8.230 nan 0.000 0.590 176 D N 3.087 123.670 120.400 0.305 0.000 2.339 176 D HA 0.039 4.680 4.640 0.002 0.000 0.217 176 D C 0.934 177.521 176.300 0.478 0.000 1.050 176 D CA 0.212 54.416 54.000 0.339 0.000 0.856 176 D CB -0.112 40.870 40.800 0.304 0.000 0.922 176 D HN 0.722 nan 8.370 nan 0.000 0.518 177 C N 0.816 120.316 119.300 0.332 0.000 2.596 177 C HA 0.300 4.761 4.460 0.002 0.000 0.414 177 C C 1.975 177.100 174.990 0.226 0.000 1.396 177 C CA 1.426 60.584 59.018 0.233 0.000 1.698 177 C CB -1.093 26.747 27.740 0.168 0.000 2.572 177 C HN 0.738 nan 8.230 nan 0.000 0.604 178 G N 4.638 113.599 108.800 0.268 0.000 2.179 178 G HA2 -0.221 3.741 3.960 0.002 0.000 0.260 178 G HA3 -0.221 3.741 3.960 0.002 0.000 0.260 178 G C -0.163 174.854 174.900 0.195 0.000 0.977 178 G CA 0.554 45.805 45.100 0.251 0.000 0.641 178 G HN 1.014 nan 8.290 nan 0.000 0.533 179 D N 1.263 121.803 120.400 0.232 0.000 2.456 179 D HA 0.388 5.029 4.640 0.002 0.000 0.219 179 D C 1.648 178.070 176.300 0.203 0.000 1.126 179 D CA -0.059 54.038 54.000 0.162 0.000 0.890 179 D CB 0.160 41.023 40.800 0.104 0.000 1.025 179 D HN 0.594 nan 8.370 nan 0.000 0.511 180 E N 2.159 122.451 120.200 0.154 0.000 2.478 180 E HA -0.143 4.209 4.350 0.002 0.000 0.198 180 E C 1.087 177.742 176.600 0.091 0.000 1.046 180 E CA 0.323 56.821 56.400 0.163 0.000 0.870 180 E CB 0.077 29.842 29.700 0.108 0.000 0.818 180 E HN 0.575 nan 8.360 nan 0.000 0.527 181 E N 0.816 121.032 120.200 0.025 0.000 2.358 181 E HA -0.026 4.325 4.350 0.002 0.000 0.195 181 E C 1.647 178.166 176.600 -0.135 0.000 1.010 181 E CA 0.575 56.954 56.400 -0.035 0.000 0.856 181 E CB 0.097 29.774 29.700 -0.038 0.000 0.795 181 E HN 0.364 nan 8.360 nan 0.000 0.504 182 A N 0.059 122.729 122.820 -0.249 0.000 2.178 182 A HA 0.024 4.345 4.320 0.002 0.000 0.211 182 A C -0.244 176.713 177.584 -1.045 0.000 1.157 182 A CA -0.046 51.578 52.037 -0.688 0.000 0.780 182 A CB -0.072 18.421 19.000 -0.846 0.000 0.828 182 A HN 0.216 nan 8.150 nan 0.000 0.476 183 W N -0.731 120.579 121.300 0.015 0.000 2.683 183 W HA 0.443 5.104 4.660 0.002 0.000 0.329 183 W C 0.272 176.792 176.519 0.001 0.000 1.037 183 W CA -1.008 56.347 57.345 0.016 0.000 1.232 183 W CB 0.857 30.335 29.460 0.029 0.000 1.390 183 W HN -0.030 nan 8.180 nan 0.000 0.465 184 N N 0.893 119.717 118.700 0.207 0.000 2.364 184 N HA -0.083 4.658 4.740 0.002 0.000 0.183 184 N C -0.063 175.514 175.510 0.112 0.000 1.022 184 N CA 0.873 53.988 53.050 0.109 0.000 0.883 184 N CB 0.181 38.709 38.487 0.069 0.000 0.965 184 N HN 0.201 nan 8.380 nan 0.000 0.438 185 S N 0.190 115.981 115.700 0.152 0.000 2.569 185 S HA 0.419 4.890 4.470 0.002 0.000 0.280 185 S C -2.721 171.909 174.600 0.050 0.000 1.111 185 S CA -1.128 57.124 58.200 0.088 0.000 0.887 185 S CB 2.856 66.102 63.200 0.077 0.000 1.095 185 S HN -0.017 nan 8.310 nan 0.000 0.476 186 P HA 0.224 nan 4.420 nan 0.000 0.267 186 P C -0.925 176.157 177.300 -0.363 0.000 1.205 186 P CA -0.156 62.861 63.100 -0.138 0.000 0.765 186 P CB 0.299 31.916 31.700 -0.138 0.000 0.828 187 L N 3.951 124.946 121.223 -0.381 0.000 2.439 187 L HA 0.297 4.638 4.340 0.002 0.000 0.259 187 L C 0.557 177.029 176.870 -0.663 0.000 1.129 187 L CA -0.662 53.874 54.840 -0.507 0.000 0.803 187 L CB 0.229 42.005 42.059 -0.472 0.000 1.161 187 L HN 0.479 nan 8.230 nan 0.000 0.462 188 H N -0.272 118.685 119.070 -0.190 0.000 2.791 188 H HA 0.170 4.727 4.556 0.002 0.000 0.272 188 H C -0.475 174.761 175.328 -0.153 0.000 1.188 188 H CA -0.593 55.366 56.048 -0.149 0.000 1.436 188 H CB 1.114 30.790 29.762 -0.144 0.000 1.467 188 H HN 0.566 nan 8.280 nan 0.000 0.500 189 C N 3.352 122.618 119.300 -0.056 0.000 2.437 189 C HA -0.090 4.371 4.460 0.002 0.000 0.399 189 C C 2.169 177.136 174.990 -0.038 0.000 1.478 189 C CA 0.207 59.196 59.018 -0.048 0.000 1.538 189 C CB -0.424 27.269 27.740 -0.078 0.000 2.506 189 C HN 0.991 nan 8.230 nan 0.000 0.603 190 K N 4.458 124.839 120.400 -0.032 0.000 2.103 190 K HA -0.091 4.230 4.320 0.002 0.000 0.207 190 K C 2.053 178.651 176.600 -0.003 0.000 1.048 190 K CA 2.081 58.351 56.287 -0.028 0.000 0.930 190 K CB -0.279 32.209 32.500 -0.020 0.000 0.716 190 K HN 0.867 nan 8.250 nan 0.000 0.444 191 A N 0.860 123.692 122.820 0.020 0.000 2.019 191 A HA -0.149 4.172 4.320 0.002 0.000 0.219 191 A C 1.646 179.221 177.584 -0.015 0.000 1.164 191 A CA 1.592 53.644 52.037 0.025 0.000 0.644 191 A CB -0.414 18.619 19.000 0.055 0.000 0.805 191 A HN 0.337 nan 8.150 nan 0.000 0.449 192 E N 0.194 120.369 120.200 -0.042 0.000 2.347 192 E HA -0.130 4.221 4.350 0.002 0.000 0.196 192 E C 1.419 177.997 176.600 -0.037 0.000 1.008 192 E CA 0.833 57.204 56.400 -0.048 0.000 0.852 192 E CB -0.217 29.450 29.700 -0.055 0.000 0.783 192 E HN 0.782 nan 8.360 nan 0.000 0.505 193 E N 0.293 120.473 120.200 -0.032 0.000 2.371 193 E HA -0.039 4.313 4.350 0.002 0.000 0.194 193 E C 0.667 177.251 176.600 -0.026 0.000 1.012 193 E CA 0.308 56.687 56.400 -0.035 0.000 0.860 193 E CB 0.331 30.006 29.700 -0.041 0.000 0.811 193 E HN 0.135 nan 8.360 nan 0.000 0.502 194 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 194 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 194 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 194 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481