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 1xxc_1_D DATA FIRST_RESID 81 DATA SEQUENCE PLKNLVLDID YNDAVVVIHT SPGAAQLIAR LLDSLGKAEG ILGTIAGDDT DATA SEQUENCE IFTTPANGFT VKDLYEAILE LF 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 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P C 0.000 177.314 177.300 0.024 0.000 0.000 81 P CA 0.000 63.111 63.100 0.018 0.000 0.000 81 P CB 0.000 31.706 31.700 0.009 0.000 0.000 82 L N 1.442 122.679 121.223 0.023 0.000 2.525 82 L HA 0.056 4.396 4.340 -0.000 0.000 0.278 82 L C 1.304 178.205 176.870 0.052 0.000 1.218 82 L CA 0.271 55.128 54.840 0.029 0.000 0.878 82 L CB 0.546 42.619 42.059 0.024 0.000 1.127 82 L HN -0.046 nan 8.230 nan 0.000 0.492 83 K N 2.192 122.635 120.400 0.071 0.000 2.773 83 K HA -0.065 4.255 4.320 -0.000 0.000 0.222 83 K C 0.710 177.376 176.600 0.111 0.000 0.985 83 K CA 0.276 56.641 56.287 0.131 0.000 1.126 83 K CB -0.382 32.254 32.500 0.225 0.000 0.919 83 K HN 0.517 nan 8.250 nan 0.000 0.487 84 N N -0.221 118.521 118.700 0.070 0.000 2.461 84 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 84 N C 0.642 176.182 175.510 0.050 0.000 1.134 84 N CA 0.250 53.332 53.050 0.054 0.000 0.878 84 N CB 0.153 38.663 38.487 0.038 0.000 0.972 84 N HN 0.144 nan 8.380 nan 0.000 0.456 85 L N 0.162 121.421 121.223 0.060 0.000 2.376 85 L HA 0.037 4.377 4.340 -0.000 0.000 0.219 85 L C 0.183 177.085 176.870 0.053 0.000 1.133 85 L CA 0.279 55.151 54.840 0.053 0.000 0.816 85 L CB -0.258 41.837 42.059 0.060 0.000 0.933 85 L HN -0.021 nan 8.230 nan 0.000 0.449 86 V N 1.645 121.594 119.914 0.059 0.000 2.470 86 V HA -0.017 4.103 4.120 -0.000 0.000 0.276 86 V C 0.983 177.086 176.094 0.015 0.000 1.040 86 V CA 0.040 62.354 62.300 0.024 0.000 1.008 86 V CB 1.735 33.550 31.823 -0.013 0.000 0.990 86 V HN 0.190 nan 8.190 nan 0.000 0.477 87 L N 3.469 124.705 121.223 0.021 0.000 2.664 87 L HA 0.456 4.796 4.340 -0.000 0.000 0.233 87 L C 0.235 177.092 176.870 -0.022 0.000 1.113 87 L CA 0.919 55.765 54.840 0.011 0.000 0.896 87 L CB -0.533 41.541 42.059 0.025 0.000 1.163 87 L HN 1.001 nan 8.230 nan 0.000 0.497 88 D N -0.851 119.541 120.400 -0.013 0.000 2.712 88 D HA 0.245 4.885 4.640 -0.000 0.000 0.231 88 D C -1.211 175.112 176.300 0.037 0.000 1.105 88 D CA -0.435 53.526 54.000 -0.063 0.000 0.762 88 D CB 0.996 41.619 40.800 -0.296 0.000 2.410 88 D HN -0.234 nan 8.370 nan 0.000 0.467 89 I N 1.854 122.434 120.570 0.016 0.000 2.910 89 I HA 0.769 4.939 4.170 -0.000 0.000 0.310 89 I C -0.122 175.981 176.117 -0.024 0.000 1.043 89 I CA -0.355 60.973 61.300 0.046 0.000 1.053 89 I CB 1.702 39.778 38.000 0.126 0.000 1.242 89 I HN 0.547 nan 8.210 nan 0.000 0.452 90 D N 1.232 121.576 120.400 -0.093 0.000 2.926 90 D HA 0.421 5.060 4.640 -0.000 0.000 0.272 90 D C -1.963 174.331 176.300 -0.011 0.000 1.172 90 D CA 0.056 53.982 54.000 -0.122 0.000 0.731 90 D CB 2.299 43.105 40.800 0.010 0.000 1.282 90 D HN 0.385 nan 8.370 nan 0.000 0.430 91 Y N -0.064 120.042 120.300 -0.323 0.000 2.565 91 Y HA 0.570 5.120 4.550 -0.000 0.000 0.330 91 Y C -0.904 174.896 175.900 -0.166 0.000 1.150 91 Y CA -1.134 56.835 58.100 -0.218 0.000 1.055 91 Y CB 0.191 38.533 38.460 -0.198 0.000 1.337 91 Y HN 0.345 nan 8.280 nan 0.000 0.457 92 N N 0.759 119.320 118.700 -0.231 0.000 3.357 92 N HA 0.235 4.975 4.740 -0.000 0.000 0.359 92 N C 0.219 175.581 175.510 -0.246 0.000 1.477 92 N CA 0.130 52.998 53.050 -0.304 0.000 0.645 92 N CB -0.282 38.087 38.487 -0.196 0.000 1.703 92 N HN 0.725 nan 8.380 nan 0.000 0.597 93 D N -1.791 118.507 120.400 -0.171 0.000 2.312 93 D HA 0.163 4.802 4.640 -0.000 0.000 0.211 93 D C 1.148 177.404 176.300 -0.074 0.000 0.964 93 D CA 0.949 54.882 54.000 -0.112 0.000 0.877 93 D CB 0.118 40.864 40.800 -0.090 0.000 0.924 93 D HN 0.546 nan 8.370 nan 0.000 0.515 94 A N -0.003 122.761 122.820 -0.093 0.000 1.988 94 A HA 0.488 4.808 4.320 -0.000 0.000 0.201 94 A C 0.682 178.217 177.584 -0.081 0.000 1.410 94 A CA 0.763 52.751 52.037 -0.081 0.000 0.832 94 A CB 0.430 19.366 19.000 -0.106 0.000 0.981 94 A HN 0.413 nan 8.150 nan 0.000 0.492 95 V N -2.754 117.078 119.914 -0.136 0.000 3.120 95 V HA 0.647 4.767 4.120 -0.000 0.000 0.303 95 V C -0.830 175.215 176.094 -0.082 0.000 1.238 95 V CA -1.094 61.129 62.300 -0.128 0.000 1.008 95 V CB 1.355 33.001 31.823 -0.294 0.000 1.064 95 V HN 0.128 nan 8.190 nan 0.000 0.434 96 V N 2.403 122.325 119.914 0.014 0.000 2.488 96 V HA 0.460 4.580 4.120 -0.000 0.000 0.277 96 V C 0.100 176.216 176.094 0.038 0.000 1.046 96 V CA -0.212 62.123 62.300 0.059 0.000 0.986 96 V CB 1.123 32.993 31.823 0.079 0.000 0.989 96 V HN 0.734 nan 8.190 nan 0.000 0.475 97 V N 6.935 126.874 119.914 0.042 0.000 2.305 97 V HA 0.421 4.541 4.120 -0.000 0.000 0.275 97 V C -0.068 176.083 176.094 0.095 0.000 1.020 97 V CA -0.299 62.031 62.300 0.049 0.000 0.811 97 V CB 1.134 32.982 31.823 0.042 0.000 1.031 97 V HN 0.684 nan 8.190 nan 0.000 0.439 98 I N 5.091 125.674 120.570 0.023 0.000 2.371 98 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 98 I C 0.327 176.478 176.117 0.058 0.000 1.028 98 I CA -0.182 61.159 61.300 0.069 0.000 1.345 98 I CB 0.483 38.440 38.000 -0.072 0.000 1.407 98 I HN 0.573 nan 8.210 nan 0.000 0.501 99 H N 3.564 122.619 119.070 -0.025 0.000 2.670 99 H HA 0.634 5.190 4.556 -0.000 0.000 0.361 99 H C -0.255 175.063 175.328 -0.016 0.000 1.169 99 H CA -0.847 55.198 56.048 -0.006 0.000 1.198 99 H CB 2.387 32.151 29.762 0.003 0.000 1.700 99 H HN 0.602 nan 8.280 nan 0.000 0.542 100 T N -1.588 113.034 114.554 0.112 0.000 2.838 100 T HA 0.317 4.667 4.350 -0.000 0.000 0.292 100 T C -0.254 174.475 174.700 0.048 0.000 1.113 100 T CA -1.103 61.034 62.100 0.062 0.000 1.008 100 T CB 1.241 70.134 68.868 0.042 0.000 1.259 100 T HN 0.498 nan 8.240 nan 0.000 0.520 101 S N 3.260 118.983 115.700 0.038 0.000 2.549 101 S HA 0.257 4.727 4.470 -0.000 0.000 0.286 101 S C -2.282 172.333 174.600 0.025 0.000 1.314 101 S CA -0.706 57.511 58.200 0.029 0.000 1.062 101 S CB -0.256 62.960 63.200 0.027 0.000 0.865 101 S HN 0.730 nan 8.310 nan 0.000 0.498 102 P HA -0.004 nan 4.420 nan 0.000 0.247 102 P C 0.846 178.153 177.300 0.012 0.000 1.141 102 P CA 1.086 64.195 63.100 0.015 0.000 0.858 102 P CB -0.586 31.121 31.700 0.012 0.000 0.804 103 G N 2.553 111.359 108.800 0.009 0.000 2.184 103 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.206 103 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.206 103 G C 0.815 175.722 174.900 0.011 0.000 0.995 103 G CA 0.296 45.401 45.100 0.007 0.000 0.651 103 G HN 0.670 nan 8.290 nan 0.000 0.511 104 A N 0.406 123.237 122.820 0.018 0.000 1.833 104 A HA 0.625 4.945 4.320 -0.000 0.000 0.215 104 A C 2.797 180.394 177.584 0.021 0.000 1.275 104 A CA 3.420 55.473 52.037 0.026 0.000 0.602 104 A CB -1.158 17.865 19.000 0.038 0.000 0.929 104 A HN 2.468 nan 8.150 nan 0.000 0.462 105 A N -2.089 120.741 122.820 0.017 0.000 5.065 105 A HA -0.434 3.886 4.320 -0.000 0.000 0.353 105 A C 1.575 179.168 177.584 0.014 0.000 1.666 105 A CA 2.566 54.605 52.037 0.004 0.000 0.694 105 A CB -1.877 17.114 19.000 -0.014 0.000 1.495 105 A HN 0.628 nan 8.150 nan 0.000 0.410 106 Q N -0.272 119.532 119.800 0.006 0.000 2.368 106 Q HA -0.033 4.307 4.340 -0.000 0.000 0.210 106 Q C 2.100 178.111 176.000 0.018 0.000 0.982 106 Q CA 1.528 57.335 55.803 0.008 0.000 0.884 106 Q CB -0.241 28.496 28.738 -0.001 0.000 0.933 106 Q HN 0.801 nan 8.270 nan 0.000 0.460 107 L N -0.580 120.659 121.223 0.027 0.000 2.189 107 L HA -0.044 4.296 4.340 -0.000 0.000 0.199 107 L C 1.996 178.899 176.870 0.056 0.000 1.074 107 L CA 0.273 55.132 54.840 0.032 0.000 0.783 107 L CB -0.034 42.044 42.059 0.032 0.000 0.955 107 L HN 0.125 nan 8.230 nan 0.000 0.460 108 I N 0.394 121.014 120.570 0.084 0.000 2.286 108 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 108 I C 2.714 178.926 176.117 0.159 0.000 1.115 108 I CA 1.515 62.909 61.300 0.157 0.000 1.392 108 I CB -1.352 36.744 38.000 0.160 0.000 1.065 108 I HN 0.233 nan 8.210 nan 0.000 0.418 109 A N 0.439 123.315 122.820 0.093 0.000 1.968 109 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 109 A C 2.503 180.121 177.584 0.056 0.000 1.169 109 A CA 1.010 53.092 52.037 0.075 0.000 0.638 109 A CB -0.552 18.470 19.000 0.037 0.000 0.812 109 A HN 0.330 nan 8.150 nan 0.000 0.446 110 R N -0.239 120.285 120.500 0.039 0.000 2.120 110 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 110 R C 1.966 178.272 176.300 0.011 0.000 1.123 110 R CA 1.254 57.365 56.100 0.019 0.000 0.975 110 R CB -0.349 29.958 30.300 0.011 0.000 0.866 110 R HN 0.555 nan 8.270 nan 0.000 0.446 111 L N 0.776 122.010 121.223 0.018 0.000 1.961 111 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 111 L C 1.942 178.798 176.870 -0.024 0.000 1.072 111 L CA 1.391 56.217 54.840 -0.024 0.000 0.749 111 L CB -0.362 41.668 42.059 -0.049 0.000 0.889 111 L HN 0.235 nan 8.230 nan 0.000 0.432 112 L N 0.211 121.460 121.223 0.044 0.000 2.270 112 L HA -0.299 4.041 4.340 -0.000 0.000 0.217 112 L C 2.133 179.011 176.870 0.014 0.000 1.107 112 L CA 1.457 56.332 54.840 0.057 0.000 0.772 112 L CB -1.131 41.005 42.059 0.129 0.000 0.902 112 L HN 0.328 nan 8.230 nan 0.000 0.439 113 D N -0.779 119.625 120.400 0.007 0.000 2.221 113 D HA -0.141 4.499 4.640 -0.000 0.000 0.204 113 D C 2.200 178.488 176.300 -0.019 0.000 0.982 113 D CA 1.502 55.499 54.000 -0.004 0.000 0.857 113 D CB 0.144 40.943 40.800 -0.003 0.000 0.934 113 D HN 0.511 nan 8.370 nan 0.000 0.475 114 S N -0.122 115.559 115.700 -0.032 0.000 2.481 114 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 114 S C 1.989 176.562 174.600 -0.046 0.000 0.996 114 S CA 0.265 58.440 58.200 -0.041 0.000 0.942 114 S CB -0.018 63.149 63.200 -0.054 0.000 0.768 114 S HN 0.135 nan 8.310 nan 0.000 0.520 115 L N 1.590 122.784 121.223 -0.049 0.000 2.095 115 L HA 0.229 4.569 4.340 -0.000 0.000 0.204 115 L C 1.750 178.573 176.870 -0.077 0.000 1.080 115 L CA 1.432 56.232 54.840 -0.066 0.000 0.759 115 L CB -2.583 39.435 42.059 -0.067 0.000 0.914 115 L HN 0.588 nan 8.230 nan 0.000 0.439 116 G N 1.303 110.067 108.800 -0.060 0.000 2.960 116 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 116 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 116 G C 1.082 175.924 174.900 -0.097 0.000 1.492 116 G CA 0.424 45.489 45.100 -0.059 0.000 0.953 116 G HN 0.430 nan 8.290 nan 0.000 0.555 117 K N -0.200 120.160 120.400 -0.066 0.000 2.074 117 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 117 K C 2.603 179.135 176.600 -0.113 0.000 1.048 117 K CA 2.531 58.775 56.287 -0.071 0.000 0.926 117 K CB -0.755 31.745 32.500 0.000 0.000 0.713 117 K HN 1.392 nan 8.250 nan 0.000 0.444 118 A N 1.464 124.247 122.820 -0.062 0.000 1.978 118 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 118 A C 1.338 178.848 177.584 -0.123 0.000 1.170 118 A CA 1.726 53.747 52.037 -0.027 0.000 0.636 118 A CB -0.276 18.722 19.000 -0.003 0.000 0.810 118 A HN 0.469 nan 8.150 nan 0.000 0.448 119 E N -1.649 118.424 120.200 -0.211 0.000 2.437 119 E HA 0.386 4.736 4.350 -0.000 0.000 0.195 119 E C 0.804 177.087 176.600 -0.528 0.000 1.029 119 E CA 0.598 56.836 56.400 -0.270 0.000 0.948 119 E CB 0.112 29.729 29.700 -0.138 0.000 1.082 119 E HN 0.687 nan 8.360 nan 0.000 0.456 120 G N 0.618 108.872 108.800 -0.910 0.000 2.141 120 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.231 120 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.231 120 G C 0.073 174.740 174.900 -0.388 0.000 0.984 120 G CA -0.219 44.220 45.100 -1.101 0.000 0.660 120 G HN 0.267 nan 8.290 nan 0.000 0.525 121 I N 0.689 121.123 120.570 -0.227 0.000 2.389 121 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 121 I C 1.412 177.505 176.117 -0.040 0.000 0.999 121 I CA -0.813 60.437 61.300 -0.084 0.000 1.129 121 I CB 1.653 39.624 38.000 -0.048 0.000 1.288 121 I HN 0.028 nan 8.210 nan 0.000 0.444 122 L N 5.050 126.273 121.223 0.001 0.000 2.095 122 L HA 0.226 4.566 4.340 -0.000 0.000 0.204 122 L C 0.925 177.808 176.870 0.021 0.000 1.080 122 L CA 0.946 55.798 54.840 0.020 0.000 0.759 122 L CB 0.298 42.381 42.059 0.041 0.000 0.914 122 L HN 0.802 nan 8.230 nan 0.000 0.439 123 G N -1.993 106.824 108.800 0.029 0.000 2.554 123 G HA2 0.504 4.464 3.960 -0.000 0.000 0.306 123 G HA3 0.504 4.464 3.960 -0.000 0.000 0.306 123 G C -1.552 173.374 174.900 0.044 0.000 1.320 123 G CA -0.173 44.946 45.100 0.032 0.000 0.800 123 G HN -0.086 nan 8.290 nan 0.000 0.481 124 T N 0.134 114.715 114.554 0.045 0.000 3.047 124 T HA 0.547 4.897 4.350 -0.000 0.000 0.340 124 T C -1.176 173.545 174.700 0.035 0.000 1.421 124 T CA -0.475 61.658 62.100 0.056 0.000 1.090 124 T CB 1.574 70.471 68.868 0.048 0.000 1.292 124 T HN 0.544 nan 8.240 nan 0.000 0.480 125 I N 1.567 122.154 120.570 0.028 0.000 2.689 125 I HA 0.836 5.006 4.170 -0.000 0.000 0.299 125 I C 0.195 176.265 176.117 -0.080 0.000 1.059 125 I CA -0.914 60.362 61.300 -0.040 0.000 1.055 125 I CB 1.768 39.709 38.000 -0.097 0.000 1.243 125 I HN 0.917 nan 8.210 nan 0.000 0.425 126 A N 2.896 125.660 122.820 -0.093 0.000 2.344 126 A HA 1.014 5.334 4.320 -0.000 0.000 0.307 126 A C -0.253 177.247 177.584 -0.140 0.000 1.151 126 A CA -0.462 51.517 52.037 -0.098 0.000 0.842 126 A CB 1.928 20.898 19.000 -0.051 0.000 1.350 126 A HN 1.040 nan 8.150 nan 0.000 0.459 127 G N 0.486 109.209 108.800 -0.129 0.000 1.788 127 G HA2 0.525 4.485 3.960 -0.000 0.000 0.267 127 G HA3 0.525 4.485 3.960 -0.000 0.000 0.267 127 G C -0.758 174.078 174.900 -0.105 0.000 1.786 127 G CA 0.245 45.267 45.100 -0.131 0.000 0.915 127 G HN 1.148 nan 8.290 nan 0.000 0.625 128 D N 1.203 121.563 120.400 -0.067 0.000 3.528 128 D HA -0.238 4.402 4.640 -0.000 0.000 0.163 128 D C 0.581 176.858 176.300 -0.039 0.000 1.069 128 D CA 2.203 56.177 54.000 -0.044 0.000 1.082 128 D CB -0.478 40.297 40.800 -0.042 0.000 0.538 128 D HN 0.741 nan 8.370 nan 0.000 0.579 129 D N -0.398 119.986 120.400 -0.027 0.000 3.058 129 D HA 0.392 5.032 4.640 -0.000 0.000 0.272 129 D C -0.772 175.503 176.300 -0.042 0.000 1.350 129 D CA -0.344 53.649 54.000 -0.011 0.000 0.863 129 D CB 0.254 41.069 40.800 0.024 0.000 1.064 129 D HN 0.247 nan 8.370 nan 0.000 0.488 130 T N -0.032 114.460 114.554 -0.102 0.000 2.881 130 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 130 T C -0.663 173.927 174.700 -0.184 0.000 1.000 130 T CA -0.580 61.406 62.100 -0.190 0.000 0.978 130 T CB 1.565 70.312 68.868 -0.202 0.000 0.997 130 T HN -0.055 nan 8.240 nan 0.000 0.443 131 I N 3.100 123.587 120.570 -0.139 0.000 2.533 131 I HA 0.564 4.734 4.170 -0.000 0.000 0.290 131 I C -0.774 175.415 176.117 0.120 0.000 1.056 131 I CA -0.695 60.571 61.300 -0.058 0.000 1.057 131 I CB 1.369 39.365 38.000 -0.007 0.000 1.240 131 I HN 0.470 nan 8.210 nan 0.000 0.423 132 F N 2.439 122.355 119.950 -0.057 0.000 2.450 132 F HA 0.781 5.308 4.527 -0.000 0.000 0.361 132 F C 0.582 176.374 175.800 -0.013 0.000 1.092 132 F CA -1.333 56.643 58.000 -0.040 0.000 1.105 132 F CB 1.340 40.324 39.000 -0.027 0.000 1.458 132 F HN 0.231 nan 8.300 nan 0.000 0.496 133 T N 0.343 115.030 114.554 0.221 0.000 4.080 133 T HA 0.076 4.426 4.350 -0.000 0.000 0.327 133 T C -0.988 173.760 174.700 0.079 0.000 0.747 133 T CA -0.517 61.657 62.100 0.122 0.000 0.940 133 T CB 0.295 69.224 68.868 0.101 0.000 1.255 133 T HN 0.716 nan 8.240 nan 0.000 0.453 134 T N 5.799 120.396 114.554 0.071 0.000 2.837 134 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 134 T C -2.388 172.350 174.700 0.064 0.000 0.984 134 T CA -1.773 60.360 62.100 0.055 0.000 1.049 134 T CB 0.916 69.810 68.868 0.044 0.000 0.947 134 T HN 0.275 nan 8.240 nan 0.000 0.472 135 P HA 0.284 nan 4.420 nan 0.000 0.272 135 P C -0.686 176.684 177.300 0.116 0.000 1.223 135 P CA -0.421 62.740 63.100 0.102 0.000 0.784 135 P CB 0.524 32.328 31.700 0.173 0.000 0.923 136 A N 3.173 126.061 122.820 0.114 0.000 2.327 136 A HA 0.135 4.455 4.320 -0.000 0.000 0.255 136 A C 0.622 178.370 177.584 0.273 0.000 1.099 136 A CA -0.484 51.645 52.037 0.153 0.000 0.801 136 A CB -0.435 18.623 19.000 0.097 0.000 1.062 136 A HN 0.595 nan 8.150 nan 0.000 0.496 137 N N 0.004 118.822 118.700 0.197 0.000 2.454 137 N HA 0.291 5.031 4.740 -0.000 0.000 0.260 137 N C 0.954 176.570 175.510 0.176 0.000 1.218 137 N CA 1.544 54.682 53.050 0.146 0.000 0.904 137 N CB 0.872 39.413 38.487 0.089 0.000 1.065 137 N HN 1.234 nan 8.380 nan 0.000 0.462 138 G N 1.057 109.868 108.800 0.019 0.000 2.179 138 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 138 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 138 G C -0.466 173.980 174.900 -0.757 0.000 0.990 138 G CA -0.367 44.560 45.100 -0.288 0.000 0.646 138 G HN 0.495 nan 8.290 nan 0.000 0.517 139 F N 0.893 120.862 119.950 0.031 0.000 2.588 139 F HA 0.696 5.223 4.527 -0.000 0.000 0.310 139 F C 0.577 176.406 175.800 0.049 0.000 1.082 139 F CA -0.177 57.846 58.000 0.040 0.000 0.929 139 F CB 2.004 41.029 39.000 0.041 0.000 1.254 139 F HN 0.209 nan 8.300 nan 0.000 0.455 140 T N -1.903 112.771 114.554 0.200 0.000 2.944 140 T HA 0.439 4.789 4.350 -0.000 0.000 0.284 140 T C 0.918 175.746 174.700 0.214 0.000 1.010 140 T CA -0.767 61.428 62.100 0.159 0.000 1.025 140 T CB 1.490 70.431 68.868 0.121 0.000 1.079 140 T HN 0.330 nan 8.240 nan 0.000 0.516 141 V N 1.909 121.947 119.914 0.207 0.000 2.317 141 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 141 V C 2.744 179.119 176.094 0.469 0.000 1.065 141 V CA 2.468 64.952 62.300 0.306 0.000 1.049 141 V CB -1.318 30.657 31.823 0.254 0.000 0.651 141 V HN 1.056 nan 8.190 nan 0.000 0.450 142 K N 0.089 120.782 120.400 0.488 0.000 2.025 142 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 142 K C 1.886 178.613 176.600 0.211 0.000 1.049 142 K CA 1.901 58.468 56.287 0.467 0.000 0.933 142 K CB -0.626 32.133 32.500 0.431 0.000 0.714 142 K HN 0.292 nan 8.250 nan 0.000 0.438 143 D N 1.160 121.682 120.400 0.205 0.000 2.149 143 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 143 D C 1.895 178.299 176.300 0.173 0.000 1.001 143 D CA 1.034 55.154 54.000 0.201 0.000 0.849 143 D CB -0.130 40.847 40.800 0.294 0.000 0.939 143 D HN 0.224 nan 8.370 nan 0.000 0.449 144 L N -0.591 120.736 121.223 0.172 0.000 1.973 144 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 144 L C 2.403 179.313 176.870 0.066 0.000 1.073 144 L CA 1.199 56.103 54.840 0.107 0.000 0.746 144 L CB -0.566 41.565 42.059 0.120 0.000 0.891 144 L HN 0.122 nan 8.230 nan 0.000 0.433 145 Y N 1.294 121.487 120.300 -0.179 0.000 2.271 145 Y HA -0.319 4.231 4.550 -0.000 0.000 0.284 145 Y C 2.201 177.969 175.900 -0.221 0.000 1.189 145 Y CA 1.715 59.585 58.100 -0.383 0.000 1.229 145 Y CB -0.332 37.456 38.460 -1.120 0.000 0.973 145 Y HN 0.349 nan 8.280 nan 0.000 0.537 146 E N -0.357 119.727 120.200 -0.194 0.000 2.012 146 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 146 E C 2.419 178.954 176.600 -0.108 0.000 0.977 146 E CA 0.682 56.950 56.400 -0.220 0.000 0.832 146 E CB -0.581 29.058 29.700 -0.100 0.000 0.790 146 E HN 0.350 nan 8.360 nan 0.000 0.466 147 A N 1.089 123.894 122.820 -0.026 0.000 2.084 147 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 147 A C 2.072 179.666 177.584 0.017 0.000 1.161 147 A CA 1.214 53.247 52.037 -0.006 0.000 0.653 147 A CB -0.665 18.337 19.000 0.002 0.000 0.802 147 A HN 0.208 nan 8.150 nan 0.000 0.457 148 I N -1.619 118.981 120.570 0.051 0.000 2.296 148 I HA -0.109 4.061 4.170 -0.000 0.000 0.242 148 I C 2.180 178.477 176.117 0.300 0.000 1.087 148 I CA 0.615 62.029 61.300 0.192 0.000 1.393 148 I CB -0.125 37.993 38.000 0.197 0.000 1.093 148 I HN 0.356 nan 8.210 nan 0.000 0.421 149 L N 1.303 122.567 121.223 0.069 0.000 2.263 149 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 149 L C 2.104 179.018 176.870 0.074 0.000 1.111 149 L CA 1.822 56.664 54.840 0.003 0.000 0.773 149 L CB -0.705 41.150 42.059 -0.339 0.000 0.906 149 L HN 0.202 nan 8.230 nan 0.000 0.439 150 E N -0.050 120.173 120.200 0.039 0.000 2.016 150 E HA -0.214 4.136 4.350 -0.000 0.000 0.190 150 E C 1.906 178.512 176.600 0.010 0.000 0.985 150 E CA 1.450 57.856 56.400 0.010 0.000 0.802 150 E CB -0.476 29.214 29.700 -0.016 0.000 0.762 150 E HN 0.474 nan 8.360 nan 0.000 0.448 151 L N 0.517 121.728 121.223 -0.020 0.000 2.786 151 L HA 0.182 4.522 4.340 -0.000 0.000 0.250 151 L C -0.764 175.832 176.870 -0.456 0.000 1.151 151 L CA 0.211 54.925 54.840 -0.211 0.000 0.910 151 L CB -0.187 41.706 42.059 -0.277 0.000 1.082 151 L HN -0.017 nan 8.230 nan 0.000 0.433 152 F N 0.000 119.935 119.950 -0.026 0.000 2.286 152 F HA 0.000 4.527 4.527 0.000 0.000 0.279 152 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 152 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 152 F HN 0.000 nan 8.300 nan 0.000 0.574