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 1gam_1_A DATA FIRST_RESID 87 DATA SEQUENCE TFRMRIYERD DFRGQMSEIT ADCPSLQDRF HLTEVHSLNV LEGSWVLYEM DATA SEQUENCE PSYRGRQYLL RPGEYRRYLD WGAMNAKVGS LRRVMD 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 87 T HA 0.000 nan 4.350 nan 0.000 0.228 87 T C 0.000 174.546 174.700 -0.256 0.000 1.109 87 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 87 T CB 0.000 68.800 68.868 -0.114 0.000 0.612 88 F N 1.455 121.468 119.950 0.105 0.000 2.596 88 F HA 0.770 5.297 4.527 0.000 0.000 0.311 88 F C -0.172 175.872 175.800 0.407 0.000 1.116 88 F CA -0.820 57.311 58.000 0.219 0.000 0.957 88 F CB 1.957 40.944 39.000 -0.021 0.000 1.250 88 F HN 0.212 nan 8.300 nan 0.000 0.444 89 R N 4.699 125.630 120.500 0.718 0.000 2.736 89 R HA 0.704 5.044 4.340 0.000 0.000 0.250 89 R C -2.116 174.246 176.300 0.104 0.000 1.098 89 R CA -0.609 55.703 56.100 0.353 0.000 0.978 89 R CB 1.684 32.097 30.300 0.187 0.000 1.263 89 R HN 0.837 nan 8.270 nan 0.000 0.460 90 M N 1.655 121.172 119.600 -0.138 0.000 2.578 90 M HA 0.591 5.071 4.480 0.000 0.000 0.276 90 M C -1.679 174.459 176.300 -0.269 0.000 1.245 90 M CA -1.110 54.022 55.300 -0.281 0.000 0.871 90 M CB 2.667 34.911 32.600 -0.593 0.000 1.722 90 M HN 0.495 nan 8.290 nan 0.000 0.473 91 R N 1.445 121.792 120.500 -0.256 0.000 2.494 91 R HA 0.808 5.148 4.340 0.000 0.000 0.305 91 R C -1.423 174.665 176.300 -0.354 0.000 0.959 91 R CA -0.608 55.285 56.100 -0.346 0.000 0.864 91 R CB 2.357 32.467 30.300 -0.317 0.000 1.159 91 R HN 0.686 nan 8.270 nan 0.000 0.446 92 I N 2.936 123.201 120.570 -0.509 0.000 2.474 92 I HA 0.386 4.556 4.170 0.000 0.000 0.294 92 I C -1.076 174.768 176.117 -0.454 0.000 1.005 92 I CA -0.812 60.283 61.300 -0.342 0.000 1.113 92 I CB 1.322 39.095 38.000 -0.377 0.000 1.289 92 I HN 0.452 nan 8.210 nan 0.000 0.436 93 Y N 3.264 123.568 120.300 0.007 0.000 2.477 93 Y HA 0.264 4.814 4.550 0.000 0.000 0.347 93 Y C 0.865 176.829 175.900 0.107 0.000 0.981 93 Y CA -0.781 57.353 58.100 0.057 0.000 1.033 93 Y CB 1.692 40.239 38.460 0.146 0.000 1.245 93 Y HN 0.538 nan 8.280 nan 0.000 0.455 94 E N 1.520 121.852 120.200 0.220 0.000 2.285 94 E HA 0.038 4.388 4.350 0.000 0.000 0.194 94 E C -0.120 176.574 176.600 0.156 0.000 0.997 94 E CA 0.473 56.984 56.400 0.185 0.000 0.845 94 E CB 0.411 30.170 29.700 0.099 0.000 0.782 94 E HN 0.607 nan 8.360 nan 0.000 0.491 95 R N 1.037 121.635 120.500 0.165 0.000 2.643 95 R HA 0.200 4.540 4.340 0.000 0.000 0.272 95 R C -0.381 175.997 176.300 0.130 0.000 0.995 95 R CA -0.923 55.215 56.100 0.064 0.000 1.032 95 R CB 0.844 31.165 30.300 0.036 0.000 1.126 95 R HN -0.031 nan 8.270 nan 0.000 0.505 96 D N 1.386 121.823 120.400 0.061 0.000 2.354 96 D HA -0.045 4.595 4.640 0.000 0.000 0.238 96 D C -0.053 176.187 176.300 -0.099 0.000 1.250 96 D CA 0.589 54.605 54.000 0.027 0.000 0.911 96 D CB 0.272 41.061 40.800 -0.018 0.000 1.163 96 D HN 0.478 nan 8.370 nan 0.000 0.456 97 D N 0.676 120.930 120.400 -0.243 0.000 2.692 97 D HA -0.253 4.387 4.640 0.000 0.000 0.233 97 D C -0.004 176.021 176.300 -0.457 0.000 1.172 97 D CA 0.388 54.113 54.000 -0.459 0.000 0.636 97 D CB -0.927 39.701 40.800 -0.286 0.000 1.028 97 D HN 0.330 nan 8.370 nan 0.000 0.419 98 F N -2.479 117.207 119.950 -0.441 0.000 3.100 98 F HA -0.322 4.205 4.527 -0.000 0.000 0.283 98 F C 1.101 176.558 175.800 -0.572 0.000 0.900 98 F CA 0.524 57.932 58.000 -0.985 0.000 1.010 98 F CB -2.421 36.127 39.000 -0.754 0.000 1.029 98 F HN 0.178 nan 8.300 nan 0.000 0.637 99 R N -0.008 120.419 120.500 -0.122 0.000 2.404 99 R HA 0.597 4.937 4.340 0.000 0.000 0.291 99 R C 1.101 177.479 176.300 0.131 0.000 1.025 99 R CA 0.208 56.314 56.100 0.010 0.000 0.991 99 R CB 1.216 31.513 30.300 -0.006 0.000 1.053 99 R HN 0.443 nan 8.270 nan 0.000 0.479 100 G N 1.503 110.386 108.800 0.139 0.000 2.593 100 G HA2 -0.327 3.633 3.960 0.000 0.000 0.237 100 G HA3 -0.327 3.633 3.960 0.000 0.000 0.237 100 G C -0.593 174.428 174.900 0.202 0.000 1.312 100 G CA -0.404 44.785 45.100 0.149 0.000 0.896 100 G HN 0.646 nan 8.290 nan 0.000 0.574 101 Q N -0.205 119.670 119.800 0.124 0.000 2.304 101 Q HA 0.361 4.701 4.340 0.000 0.000 0.301 101 Q C 0.512 176.499 176.000 -0.022 0.000 1.063 101 Q CA 0.649 56.484 55.803 0.053 0.000 0.947 101 Q CB 0.196 28.951 28.738 0.028 0.000 1.201 101 Q HN 0.677 nan 8.270 nan 0.000 0.389 102 M N 2.596 122.094 119.600 -0.169 0.000 2.464 102 M HA 0.447 4.927 4.480 0.000 0.000 0.308 102 M C -1.552 174.502 176.300 -0.410 0.000 1.127 102 M CA -0.428 54.569 55.300 -0.505 0.000 0.913 102 M CB 2.276 34.582 32.600 -0.490 0.000 1.689 102 M HN 0.603 nan 8.290 nan 0.000 0.445 103 S N 2.821 118.187 115.700 -0.558 0.000 2.557 103 S HA 0.398 4.868 4.470 0.000 0.000 0.291 103 S C -1.284 173.017 174.600 -0.497 0.000 1.116 103 S CA -0.705 57.165 58.200 -0.550 0.000 0.992 103 S CB 1.975 64.565 63.200 -1.016 0.000 1.028 103 S HN 0.744 nan 8.310 nan 0.000 0.484 104 E N 2.767 122.799 120.200 -0.281 0.000 2.179 104 E HA 0.653 5.003 4.350 0.000 0.000 0.275 104 E C -0.890 175.681 176.600 -0.048 0.000 0.945 104 E CA -0.714 55.581 56.400 -0.175 0.000 0.792 104 E CB 0.845 30.488 29.700 -0.095 0.000 1.125 104 E HN 0.692 nan 8.360 nan 0.000 0.397 105 I N 0.770 121.312 120.570 -0.046 0.000 2.730 105 I HA 0.542 4.712 4.170 0.000 0.000 0.298 105 I C 0.038 176.266 176.117 0.186 0.000 1.089 105 I CA -0.599 60.759 61.300 0.097 0.000 1.041 105 I CB 2.424 40.502 38.000 0.130 0.000 1.235 105 I HN 0.525 nan 8.210 nan 0.000 0.423 106 T N 0.885 115.611 114.554 0.287 0.000 3.087 106 T HA 0.698 5.048 4.350 0.000 0.000 0.283 106 T C 0.267 175.178 174.700 0.352 0.000 0.956 106 T CA 0.253 62.584 62.100 0.385 0.000 0.894 106 T CB 0.231 69.244 68.868 0.242 0.000 1.160 106 T HN 0.961 nan 8.240 nan 0.000 0.532 107 A N 0.748 123.756 122.820 0.314 0.000 2.486 107 A HA 0.717 5.037 4.320 0.000 0.000 0.289 107 A C -1.052 176.674 177.584 0.236 0.000 1.176 107 A CA -0.843 51.293 52.037 0.165 0.000 0.757 107 A CB 0.955 20.015 19.000 0.101 0.000 1.337 107 A HN 0.234 nan 8.150 nan 0.000 0.423 108 D N -0.897 119.565 120.400 0.104 0.000 2.363 108 D HA 0.349 4.989 4.640 0.000 0.000 0.240 108 D C -0.640 175.784 176.300 0.207 0.000 1.236 108 D CA 0.550 54.650 54.000 0.167 0.000 0.927 108 D CB 1.266 42.096 40.800 0.050 0.000 1.150 108 D HN 0.494 nan 8.370 nan 0.000 0.458 109 C N 1.630 121.088 119.300 0.263 0.000 2.892 109 C HA 0.250 4.710 4.460 0.000 0.000 0.360 109 C C -2.011 173.026 174.990 0.078 0.000 1.054 109 C CA -1.375 57.736 59.018 0.155 0.000 1.326 109 C CB 0.603 28.441 27.740 0.163 0.000 1.806 109 C HN 0.351 nan 8.230 nan 0.000 0.490 110 P HA -0.012 nan 4.420 nan 0.000 0.220 110 P C 0.148 177.265 177.300 -0.305 0.000 1.148 110 P CA 1.269 64.130 63.100 -0.398 0.000 0.803 110 P CB 0.240 31.787 31.700 -0.256 0.000 0.782 111 S N -1.689 113.924 115.700 -0.145 0.000 2.689 111 S HA 0.286 4.756 4.470 0.000 0.000 0.274 111 S C 0.215 174.792 174.600 -0.038 0.000 1.176 111 S CA -0.587 57.555 58.200 -0.096 0.000 1.014 111 S CB 0.343 63.486 63.200 -0.096 0.000 1.071 111 S HN -0.251 nan 8.310 nan 0.000 0.478 112 L N 4.132 125.367 121.223 0.019 0.000 2.313 112 L HA 0.207 4.547 4.340 0.000 0.000 0.214 112 L C 2.771 179.693 176.870 0.085 0.000 1.119 112 L CA 1.274 56.178 54.840 0.107 0.000 0.809 112 L CB -0.337 41.812 42.059 0.150 0.000 0.933 112 L HN 0.763 nan 8.230 nan 0.000 0.449 113 Q N -0.259 119.558 119.800 0.029 0.000 2.084 113 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 113 Q C 1.523 177.543 176.000 0.033 0.000 0.978 113 Q CA 1.959 57.773 55.803 0.019 0.000 0.844 113 Q CB 0.095 28.829 28.738 -0.006 0.000 0.898 113 Q HN 0.507 nan 8.270 nan 0.000 0.426 114 D N -0.620 119.772 120.400 -0.013 0.000 2.091 114 D HA -0.117 4.523 4.640 0.000 0.000 0.199 114 D C 1.981 178.217 176.300 -0.106 0.000 0.980 114 D CA 1.054 55.029 54.000 -0.041 0.000 0.831 114 D CB -0.017 40.743 40.800 -0.066 0.000 0.987 114 D HN 0.001 nan 8.370 nan 0.000 0.460 115 R N -0.673 119.696 120.500 -0.219 0.000 2.070 115 R HA -0.040 4.300 4.340 0.000 0.000 0.233 115 R C 0.789 176.718 176.300 -0.618 0.000 1.137 115 R CA 1.376 57.151 56.100 -0.542 0.000 0.945 115 R CB -0.155 29.641 30.300 -0.840 0.000 0.845 115 R HN 0.195 nan 8.270 nan 0.000 0.430 116 F N -1.582 118.390 119.950 0.038 0.000 2.724 116 F HA 0.284 4.811 4.527 0.000 0.000 0.310 116 F C 0.005 175.881 175.800 0.127 0.000 1.107 116 F CA -0.183 57.850 58.000 0.056 0.000 1.218 116 F CB -0.024 38.988 39.000 0.021 0.000 1.042 116 F HN 0.195 nan 8.300 nan 0.000 0.540 117 H N 0.730 119.868 119.070 0.113 0.000 2.820 117 H HA -0.163 4.393 4.556 0.000 0.000 0.295 117 H C -0.692 174.695 175.328 0.099 0.000 1.187 117 H CA 0.218 56.314 56.048 0.080 0.000 1.144 117 H CB -0.960 28.842 29.762 0.066 0.000 1.354 117 H HN 0.253 nan 8.280 nan 0.000 0.395 118 L N 0.803 122.065 121.223 0.065 0.000 2.329 118 L HA 0.240 4.580 4.340 0.000 0.000 0.279 118 L C 1.636 178.510 176.870 0.007 0.000 1.014 118 L CA 0.507 55.368 54.840 0.035 0.000 0.814 118 L CB 1.828 43.955 42.059 0.112 0.000 1.257 118 L HN 0.306 nan 8.230 nan 0.000 0.424 119 T N -2.243 112.307 114.554 -0.007 0.000 2.955 119 T HA 0.282 4.632 4.350 0.000 0.000 0.251 119 T C 0.401 175.124 174.700 0.040 0.000 1.002 119 T CA -0.205 61.897 62.100 0.003 0.000 0.970 119 T CB 0.487 69.341 68.868 -0.024 0.000 1.091 119 T HN 0.462 nan 8.240 nan 0.000 0.495 120 E N 0.744 120.988 120.200 0.074 0.000 2.272 120 E HA 0.636 4.986 4.350 0.000 0.000 0.269 120 E C -1.729 174.982 176.600 0.186 0.000 0.877 120 E CA -0.851 55.619 56.400 0.117 0.000 0.755 120 E CB 3.220 33.031 29.700 0.186 0.000 1.192 120 E HN -0.001 nan 8.360 nan 0.000 0.422 121 V N 2.648 122.676 119.914 0.190 0.000 2.495 121 V HA 0.194 4.314 4.120 0.000 0.000 0.298 121 V C -0.408 175.897 176.094 0.351 0.000 1.031 121 V CA -0.502 61.949 62.300 0.251 0.000 0.871 121 V CB 1.472 33.380 31.823 0.141 0.000 0.988 121 V HN 0.754 nan 8.190 nan 0.000 0.432 122 H N 1.326 120.581 119.070 0.307 0.000 2.750 122 H HA 0.359 4.915 4.556 0.000 0.000 0.263 122 H C 0.676 176.207 175.328 0.340 0.000 0.964 122 H CA 0.784 57.020 56.048 0.313 0.000 1.205 122 H CB 0.799 30.678 29.762 0.196 0.000 1.454 122 H HN 0.726 nan 8.280 nan 0.000 0.503 123 S N -0.060 115.960 115.700 0.532 0.000 2.552 123 S HA 0.582 5.052 4.470 0.000 0.000 0.272 123 S C -1.556 173.439 174.600 0.658 0.000 1.150 123 S CA -1.060 57.468 58.200 0.548 0.000 0.849 123 S CB 1.532 64.915 63.200 0.304 0.000 1.113 123 S HN 0.202 nan 8.310 nan 0.000 0.458 124 L N -0.766 120.890 121.223 0.722 0.000 2.540 124 L HA 0.764 5.104 4.340 0.000 0.000 0.256 124 L C -1.026 176.123 176.870 0.465 0.000 1.001 124 L CA -0.854 54.271 54.840 0.476 0.000 0.843 124 L CB 1.818 43.937 42.059 0.100 0.000 1.436 124 L HN 0.904 nan 8.230 nan 0.000 0.410 125 N N 0.341 119.113 118.700 0.120 0.000 2.504 125 N HA 0.605 5.345 4.740 0.000 0.000 0.280 125 N C -1.598 173.922 175.510 0.016 0.000 1.052 125 N CA -0.630 52.427 53.050 0.013 0.000 0.887 125 N CB 1.952 40.220 38.487 -0.365 0.000 1.323 125 N HN 0.589 nan 8.380 nan 0.000 0.509 126 V N 5.543 125.537 119.914 0.132 0.000 2.339 126 V HA 0.124 4.244 4.120 0.000 0.000 0.261 126 V C 1.441 177.602 176.094 0.112 0.000 1.058 126 V CA -0.272 62.073 62.300 0.075 0.000 0.897 126 V CB 0.537 32.469 31.823 0.182 0.000 1.052 126 V HN 0.736 nan 8.190 nan 0.000 0.480 127 L N 2.764 124.028 121.223 0.067 0.000 2.044 127 L HA 0.132 4.472 4.340 0.000 0.000 0.205 127 L C 0.909 177.837 176.870 0.097 0.000 1.075 127 L CA 1.360 56.240 54.840 0.067 0.000 0.747 127 L CB 0.063 42.143 42.059 0.035 0.000 0.903 127 L HN 0.611 nan 8.230 nan 0.000 0.435 128 E N -1.481 118.813 120.200 0.157 0.000 2.367 128 E HA 0.529 4.879 4.350 0.000 0.000 0.273 128 E C -0.414 176.306 176.600 0.199 0.000 0.903 128 E CA -0.370 56.093 56.400 0.105 0.000 0.764 128 E CB 2.088 31.803 29.700 0.024 0.000 1.252 128 E HN 0.120 nan 8.360 nan 0.000 0.446 129 G N 0.950 109.700 108.800 -0.084 0.000 2.846 129 G HA2 -0.203 3.757 3.960 0.000 0.000 0.660 129 G HA3 -0.203 3.757 3.960 0.000 0.000 0.660 129 G C -0.554 174.476 174.900 0.216 0.000 1.464 129 G CA -0.485 44.471 45.100 -0.240 0.000 0.891 129 G HN 0.374 nan 8.290 nan 0.000 0.552 130 S N -0.004 115.796 115.700 0.167 0.000 2.475 130 S HA 0.793 5.263 4.470 0.000 0.000 0.298 130 S C -0.770 173.921 174.600 0.152 0.000 1.119 130 S CA -0.256 58.093 58.200 0.248 0.000 1.085 130 S CB 0.985 64.269 63.200 0.141 0.000 1.028 130 S HN 0.594 nan 8.310 nan 0.000 0.489 131 W N 0.967 122.331 121.300 0.107 0.000 2.962 131 W HA 0.664 5.324 4.660 -0.000 0.000 0.341 131 W C -1.120 175.382 176.519 -0.028 0.000 1.155 131 W CA -0.783 56.588 57.345 0.043 0.000 1.165 131 W CB 0.878 30.352 29.460 0.023 0.000 1.435 131 W HN 0.250 nan 8.180 nan 0.000 0.546 132 V N 3.401 123.428 119.914 0.189 0.000 2.448 132 V HA 0.425 4.545 4.120 0.000 0.000 0.295 132 V C -0.550 175.552 176.094 0.012 0.000 1.025 132 V CA -1.134 61.157 62.300 -0.015 0.000 0.859 132 V CB 1.320 33.035 31.823 -0.181 0.000 0.988 132 V HN 0.496 nan 8.190 nan 0.000 0.431 133 L N 5.869 127.041 121.223 -0.085 0.000 2.295 133 L HA 0.650 4.990 4.340 0.000 0.000 0.285 133 L C -1.389 175.475 176.870 -0.010 0.000 1.035 133 L CA -0.214 54.621 54.840 -0.009 0.000 0.806 133 L CB 0.986 42.918 42.059 -0.213 0.000 1.214 133 L HN 0.568 nan 8.230 nan 0.000 0.426 134 Y N 2.757 123.129 120.300 0.120 0.000 2.387 134 Y HA 0.208 4.758 4.550 0.000 0.000 0.336 134 Y C 1.107 177.079 175.900 0.120 0.000 1.067 134 Y CA -0.501 57.667 58.100 0.114 0.000 1.114 134 Y CB 1.690 40.222 38.460 0.119 0.000 1.208 134 Y HN 0.679 nan 8.280 nan 0.000 0.458 135 E N 1.882 122.245 120.200 0.271 0.000 2.110 135 E HA -0.112 4.238 4.350 0.000 0.000 0.193 135 E C -0.290 176.396 176.600 0.144 0.000 0.988 135 E CA 1.128 57.659 56.400 0.218 0.000 0.804 135 E CB 0.245 30.056 29.700 0.185 0.000 0.745 135 E HN 0.655 nan 8.360 nan 0.000 0.458 136 M N -0.154 119.524 119.600 0.131 0.000 2.716 136 M HA 0.392 4.872 4.480 0.000 0.000 0.307 136 M C -2.425 173.869 176.300 -0.010 0.000 1.223 136 M CA -2.509 52.822 55.300 0.053 0.000 0.871 136 M CB 2.209 34.830 32.600 0.035 0.000 1.739 136 M HN -0.238 nan 8.290 nan 0.000 0.475 137 P HA 0.089 nan 4.420 nan 0.000 0.271 137 P C -0.407 176.715 177.300 -0.296 0.000 1.244 137 P CA 0.162 63.156 63.100 -0.176 0.000 0.793 137 P CB 0.468 32.088 31.700 -0.133 0.000 0.984 138 S N -0.730 114.655 115.700 -0.525 0.000 3.581 138 S HA -0.206 4.264 4.470 0.000 0.000 0.354 138 S C -0.474 173.724 174.600 -0.670 0.000 1.059 138 S CA 0.714 58.510 58.200 -0.672 0.000 1.060 138 S CB -2.360 60.659 63.200 -0.301 0.000 0.908 138 S HN 0.457 nan 8.310 nan 0.000 0.475 139 Y N -1.512 118.505 120.300 -0.472 0.000 3.001 139 Y HA -0.258 4.292 4.550 0.000 0.000 0.187 139 Y C 0.601 176.171 175.900 -0.549 0.000 1.462 139 Y CA 0.683 58.096 58.100 -1.145 0.000 0.936 139 Y CB -1.621 36.101 38.460 -1.230 0.000 1.337 139 Y HN 0.449 nan 8.280 nan 0.000 0.428 140 R N -0.119 120.331 120.500 -0.082 0.000 2.808 140 R HA 0.808 5.148 4.340 0.000 0.000 0.272 140 R C 0.666 177.066 176.300 0.167 0.000 0.995 140 R CA -0.659 55.486 56.100 0.075 0.000 0.917 140 R CB 2.190 32.489 30.300 -0.002 0.000 1.217 140 R HN 0.838 nan 8.270 nan 0.000 0.471 141 G N 1.149 110.030 108.800 0.135 0.000 2.582 141 G HA2 -0.192 3.768 3.960 0.000 0.000 0.222 141 G HA3 -0.192 3.768 3.960 0.000 0.000 0.222 141 G C -0.916 174.020 174.900 0.059 0.000 1.311 141 G CA -0.882 44.277 45.100 0.097 0.000 0.915 141 G HN 0.380 nan 8.290 nan 0.000 0.528 142 R N 0.718 121.212 120.500 -0.010 0.000 2.623 142 R HA 0.230 4.570 4.340 0.000 0.000 0.271 142 R C 0.579 176.640 176.300 -0.397 0.000 1.043 142 R CA 0.425 56.399 56.100 -0.211 0.000 1.083 142 R CB 0.190 30.351 30.300 -0.231 0.000 0.974 142 R HN 0.650 nan 8.270 nan 0.000 0.436 143 Q N 2.155 121.605 119.800 -0.583 0.000 2.306 143 Q HA 0.432 4.772 4.340 0.000 0.000 0.265 143 Q C -1.258 174.291 176.000 -0.750 0.000 1.022 143 Q CA -0.550 54.883 55.803 -0.618 0.000 0.853 143 Q CB 2.043 30.500 28.738 -0.468 0.000 1.327 143 Q HN 0.420 nan 8.270 nan 0.000 0.449 144 Y N 0.733 120.948 120.300 -0.142 0.000 2.361 144 Y HA 0.315 4.865 4.550 -0.000 0.000 0.328 144 Y C -0.795 175.049 175.900 -0.093 0.000 1.044 144 Y CA -0.925 57.154 58.100 -0.035 0.000 1.085 144 Y CB 1.158 39.679 38.460 0.102 0.000 1.194 144 Y HN 0.510 nan 8.280 nan 0.000 0.438 145 L N 4.902 126.183 121.223 0.097 0.000 2.380 145 L HA 0.523 4.863 4.340 0.000 0.000 0.273 145 L C -1.167 175.748 176.870 0.076 0.000 1.138 145 L CA 0.066 54.945 54.840 0.065 0.000 0.832 145 L CB 0.312 42.416 42.059 0.076 0.000 1.124 145 L HN 0.600 nan 8.230 nan 0.000 0.454 146 L N 6.228 127.484 121.223 0.055 0.000 2.372 146 L HA 0.574 4.914 4.340 0.000 0.000 0.274 146 L C -0.132 176.861 176.870 0.203 0.000 0.988 146 L CA -0.594 54.244 54.840 -0.003 0.000 0.833 146 L CB 1.489 43.400 42.059 -0.247 0.000 1.236 146 L HN 0.652 nan 8.230 nan 0.000 0.410 147 R N 2.476 123.152 120.500 0.294 0.000 2.674 147 R HA 0.509 4.849 4.340 0.000 0.000 0.266 147 R C -2.435 174.061 176.300 0.327 0.000 1.016 147 R CA -1.933 54.333 56.100 0.276 0.000 1.062 147 R CB 1.003 31.428 30.300 0.209 0.000 1.142 147 R HN 0.253 nan 8.270 nan 0.000 0.517 148 P HA -0.043 nan 4.420 nan 0.000 0.259 148 P C -0.420 176.993 177.300 0.189 0.000 1.163 148 P CA 0.863 64.090 63.100 0.211 0.000 0.760 148 P CB 0.429 32.206 31.700 0.129 0.000 0.762 149 G N 2.364 111.279 108.800 0.192 0.000 2.343 149 G HA2 0.178 4.138 3.960 0.000 0.000 0.289 149 G HA3 0.178 4.138 3.960 0.000 0.000 0.289 149 G C -1.878 173.036 174.900 0.023 0.000 1.295 149 G CA -0.750 44.374 45.100 0.039 0.000 0.869 149 G HN 0.388 nan 8.290 nan 0.000 0.522 150 E N -0.135 119.983 120.200 -0.136 0.000 2.145 150 E HA 0.481 4.831 4.350 0.000 0.000 0.270 150 E C -1.588 174.930 176.600 -0.136 0.000 0.906 150 E CA -0.543 55.920 56.400 0.106 0.000 0.761 150 E CB 1.920 31.791 29.700 0.285 0.000 1.116 150 E HN 0.401 nan 8.360 nan 0.000 0.408 151 Y N 1.809 122.335 120.300 0.377 0.000 2.944 151 Y HA 0.257 4.807 4.550 0.000 0.000 0.335 151 Y C 0.962 176.988 175.900 0.210 0.000 1.075 151 Y CA -0.667 57.619 58.100 0.309 0.000 1.240 151 Y CB 0.524 39.303 38.460 0.531 0.000 1.167 151 Y HN 0.394 nan 8.280 nan 0.000 0.555 152 R N 1.660 122.131 120.500 -0.048 0.000 2.341 152 R HA 0.002 4.342 4.340 0.000 0.000 0.213 152 R C -0.031 176.159 176.300 -0.183 0.000 1.082 152 R CA 0.642 56.529 56.100 -0.355 0.000 1.017 152 R CB -0.038 29.937 30.300 -0.542 0.000 0.860 152 R HN 0.590 nan 8.270 nan 0.000 0.473 153 R N -2.180 118.245 120.500 -0.124 0.000 2.690 153 R HA 0.045 4.385 4.340 0.000 0.000 0.269 153 R C 0.078 176.022 176.300 -0.593 0.000 1.037 153 R CA -0.856 55.082 56.100 -0.270 0.000 0.877 153 R CB 0.022 30.105 30.300 -0.362 0.000 1.255 153 R HN -0.069 nan 8.270 nan 0.000 0.467 154 Y N 0.668 120.505 120.300 -0.771 0.000 2.193 154 Y HA -0.122 4.428 4.550 0.000 0.000 0.285 154 Y C 1.414 176.536 175.900 -1.296 0.000 1.166 154 Y CA 1.304 58.471 58.100 -1.555 0.000 1.181 154 Y CB -0.622 37.272 38.460 -0.943 0.000 0.976 154 Y HN 0.494 nan 8.280 nan 0.000 0.520 155 L N 0.452 121.093 121.223 -0.970 0.000 2.127 155 L HA -0.218 4.122 4.340 0.000 0.000 0.211 155 L C 1.728 178.365 176.870 -0.387 0.000 1.089 155 L CA 1.578 56.080 54.840 -0.564 0.000 0.757 155 L CB -0.639 41.119 42.059 -0.502 0.000 0.899 155 L HN 0.243 nan 8.230 nan 0.000 0.434 156 D N -0.639 119.547 120.400 -0.357 0.000 2.263 156 D HA -0.181 4.459 4.640 0.000 0.000 0.208 156 D C 1.444 177.886 176.300 0.237 0.000 0.971 156 D CA 0.989 54.966 54.000 -0.039 0.000 0.867 156 D CB -0.115 40.725 40.800 0.066 0.000 0.929 156 D HN 0.661 nan 8.370 nan 0.000 0.492 157 W N -1.064 120.308 121.300 0.120 0.000 2.966 157 W HA 0.536 5.196 4.660 -0.000 0.000 0.406 157 W C 1.039 177.538 176.519 -0.035 0.000 1.027 157 W CA -0.270 57.103 57.345 0.047 0.000 1.930 157 W CB -0.322 29.037 29.460 -0.167 0.000 1.144 157 W HN -0.029 nan 8.180 nan 0.000 0.626 158 G N 0.389 109.154 108.800 -0.057 0.000 2.159 158 G HA2 -0.083 3.877 3.960 0.000 0.000 0.256 158 G HA3 -0.083 3.877 3.960 0.000 0.000 0.256 158 G C 0.516 175.339 174.900 -0.129 0.000 0.977 158 G CA -0.076 45.018 45.100 -0.010 0.000 0.652 158 G HN 0.883 nan 8.290 nan 0.000 0.531 159 A N -0.361 122.164 122.820 -0.492 0.000 2.287 159 A HA 0.826 5.146 4.320 0.000 0.000 0.273 159 A C 1.195 178.717 177.584 -0.104 0.000 1.091 159 A CA 0.233 51.999 52.037 -0.453 0.000 0.817 159 A CB 0.428 19.035 19.000 -0.656 0.000 1.069 159 A HN 0.432 nan 8.150 nan 0.000 0.492 160 M N 0.608 120.179 119.600 -0.049 0.000 2.371 160 M HA 0.134 4.614 4.480 0.000 0.000 0.246 160 M C -0.353 175.819 176.300 -0.214 0.000 1.103 160 M CA 0.137 55.435 55.300 -0.003 0.000 1.010 160 M CB -0.579 32.039 32.600 0.029 0.000 1.457 160 M HN 0.886 nan 8.290 nan 0.000 0.486 161 N N -1.053 117.323 118.700 -0.540 0.000 2.927 161 N HA 0.406 5.146 4.740 0.000 0.000 0.248 161 N C -0.523 174.412 175.510 -0.959 0.000 1.443 161 N CA -0.636 51.900 53.050 -0.855 0.000 0.870 161 N CB 0.793 39.068 38.487 -0.354 0.000 1.444 161 N HN -0.089 nan 8.380 nan 0.000 0.519 162 A N -0.713 121.599 122.820 -0.847 0.000 2.307 162 A HA 0.141 4.461 4.320 0.000 0.000 0.218 162 A C 0.114 177.623 177.584 -0.124 0.000 1.228 162 A CA -0.085 51.669 52.037 -0.472 0.000 0.857 162 A CB -0.422 18.154 19.000 -0.707 0.000 0.897 162 A HN 0.438 nan 8.150 nan 0.000 0.495 163 K N 0.747 121.087 120.400 -0.101 0.000 2.447 163 K HA 0.284 4.604 4.320 0.000 0.000 0.281 163 K C -0.549 176.098 176.600 0.078 0.000 1.031 163 K CA 0.351 56.640 56.287 0.004 0.000 1.019 163 K CB 0.876 33.381 32.500 0.008 0.000 0.918 163 K HN 0.316 nan 8.250 nan 0.000 0.476 164 V N 0.143 120.105 119.914 0.080 0.000 2.851 164 V HA 0.595 4.715 4.120 0.000 0.000 0.307 164 V C 0.143 176.284 176.094 0.078 0.000 1.129 164 V CA -0.303 62.056 62.300 0.098 0.000 0.932 164 V CB 1.848 33.708 31.823 0.061 0.000 1.024 164 V HN 0.797 nan 8.190 nan 0.000 0.426 165 G N 3.413 112.267 108.800 0.090 0.000 2.747 165 G HA2 0.536 4.496 3.960 0.000 0.000 0.202 165 G HA3 0.536 4.496 3.960 0.000 0.000 0.202 165 G C 0.373 175.286 174.900 0.022 0.000 1.090 165 G CA 0.664 45.790 45.100 0.044 0.000 0.779 165 G HN 1.528 nan 8.290 nan 0.000 0.535 166 S N -0.965 114.786 115.700 0.086 0.000 2.596 166 S HA 0.777 5.247 4.470 0.000 0.000 0.270 166 S C -1.456 173.325 174.600 0.302 0.000 1.155 166 S CA -0.792 57.461 58.200 0.088 0.000 0.827 166 S CB 2.028 65.099 63.200 -0.216 0.000 1.130 166 S HN 0.103 nan 8.310 nan 0.000 0.467 167 L N 0.867 122.309 121.223 0.365 0.000 2.431 167 L HA 0.746 5.086 4.340 0.000 0.000 0.266 167 L C -0.522 176.655 176.870 0.512 0.000 0.978 167 L CA -0.621 54.468 54.840 0.415 0.000 0.822 167 L CB 2.396 44.599 42.059 0.240 0.000 1.310 167 L HN 0.886 nan 8.230 nan 0.000 0.409 168 R N 1.893 122.668 120.500 0.458 0.000 2.673 168 R HA 0.570 4.910 4.340 0.000 0.000 0.281 168 R C -1.186 175.082 176.300 -0.053 0.000 0.991 168 R CA -0.752 55.431 56.100 0.138 0.000 0.896 168 R CB 1.898 32.129 30.300 -0.115 0.000 1.201 168 R HN 0.561 nan 8.270 nan 0.000 0.457 169 R N 2.239 122.414 120.500 -0.541 0.000 2.340 169 R HA 0.240 4.580 4.340 0.000 0.000 0.300 169 R C -0.514 175.409 176.300 -0.629 0.000 1.069 169 R CA -0.587 54.828 56.100 -1.141 0.000 0.984 169 R CB 1.378 30.454 30.300 -2.040 0.000 1.003 169 R HN 0.259 nan 8.270 nan 0.000 0.459 170 V N 5.610 125.310 119.914 -0.357 0.000 2.415 170 V HA 0.028 4.148 4.120 0.000 0.000 0.267 170 V C 0.609 176.660 176.094 -0.071 0.000 1.042 170 V CA 0.732 62.948 62.300 -0.139 0.000 1.000 170 V CB 0.611 32.419 31.823 -0.025 0.000 1.015 170 V HN 0.862 nan 8.190 nan 0.000 0.478 171 M N 2.556 122.089 119.600 -0.111 0.000 2.966 171 M HA 0.422 4.902 4.480 0.000 0.000 0.194 171 M C -0.142 176.134 176.300 -0.040 0.000 1.961 171 M CA 0.360 55.630 55.300 -0.050 0.000 1.371 171 M CB 0.758 33.290 32.600 -0.113 0.000 1.204 171 M HN 0.579 nan 8.290 nan 0.000 0.603 172 D N 0.000 120.362 120.400 -0.064 0.000 6.856 172 D HA 0.000 4.640 4.640 0.000 0.000 0.175 172 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 172 D CB 0.000 40.779 40.800 -0.034 0.000 0.688 172 D HN 0.000 nan 8.370 nan 0.000 0.683