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 2kde_1_C DATA FIRST_RESID 77 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 77 M HA 0.000 nan 4.480 nan 0.000 0.000 77 M C 0.000 176.226 176.300 -0.124 0.000 0.000 77 M CA 0.000 55.252 55.300 -0.080 0.000 0.000 77 M CB 0.000 32.558 32.600 -0.071 0.000 0.000 78 Q N 5.610 125.316 119.800 -0.158 0.000 2.423 78 Q HA 0.486 4.824 4.340 -0.003 0.000 0.235 78 Q C -0.788 174.946 176.000 -0.442 0.000 1.100 78 Q CA -0.257 55.380 55.803 -0.277 0.000 0.908 78 Q CB 0.295 28.884 28.738 -0.247 0.000 1.312 78 Q HN 0.712 nan 8.270 nan 0.000 0.497 79 I N -0.754 119.564 120.570 -0.420 0.000 2.924 79 I HA 0.614 4.782 4.170 -0.003 0.000 0.316 79 I C -0.926 174.836 176.117 -0.591 0.000 1.014 79 I CA -0.921 60.137 61.300 -0.403 0.000 1.106 79 I CB 1.108 39.001 38.000 -0.178 0.000 1.311 79 I HN 0.161 nan 8.210 nan 0.000 0.502 80 F N 2.136 122.088 119.950 0.004 0.000 2.507 80 F HA 0.621 5.146 4.527 -0.004 0.000 0.325 80 F C -0.375 175.421 175.800 -0.007 0.000 1.116 80 F CA -0.901 57.097 58.000 -0.003 0.000 0.930 80 F CB 2.160 41.159 39.000 -0.002 0.000 1.146 80 F HN 0.104 nan 8.300 nan 0.000 0.447 81 V N 3.817 123.839 119.914 0.180 0.000 2.350 81 V HA 0.339 4.458 4.120 -0.003 0.000 0.285 81 V C -0.070 176.051 176.094 0.044 0.000 1.014 81 V CA -1.073 61.276 62.300 0.083 0.000 0.831 81 V CB 1.362 33.217 31.823 0.053 0.000 1.000 81 V HN 0.616 nan 8.190 nan 0.000 0.433 82 K N 2.624 123.009 120.400 -0.026 0.000 2.118 82 K HA 0.616 4.935 4.320 -0.003 0.000 0.264 82 K C 0.537 177.107 176.600 -0.050 0.000 1.000 82 K CA -0.268 55.977 56.287 -0.070 0.000 0.929 82 K CB 1.273 33.666 32.500 -0.180 0.000 1.021 82 K HN 0.887 nan 8.250 nan 0.000 0.463 83 T N -0.840 113.698 114.554 -0.026 0.000 2.844 83 T HA 0.305 4.654 4.350 -0.003 0.000 0.274 83 T C 1.224 175.928 174.700 0.007 0.000 0.991 83 T CA -0.831 61.269 62.100 0.001 0.000 0.983 83 T CB 0.395 69.266 68.868 0.006 0.000 1.310 83 T HN 0.454 nan 8.240 nan 0.000 0.596 84 L N 0.513 121.747 121.223 0.019 0.000 2.307 84 L HA 0.075 4.413 4.340 -0.003 0.000 0.211 84 L C 3.075 179.952 176.870 0.012 0.000 1.099 84 L CA 1.146 56.000 54.840 0.023 0.000 0.816 84 L CB -0.672 41.403 42.059 0.026 0.000 0.952 84 L HN 0.986 nan 8.230 nan 0.000 0.455 85 T N -3.082 111.476 114.554 0.007 0.000 2.951 85 T HA 0.043 4.391 4.350 -0.003 0.000 0.268 85 T C 1.356 176.054 174.700 -0.002 0.000 1.073 85 T CA 0.839 62.941 62.100 0.003 0.000 1.134 85 T CB 0.017 68.887 68.868 0.002 0.000 0.884 85 T HN 0.428 nan 8.240 nan 0.000 0.479 86 G N 0.681 109.477 108.800 -0.007 0.000 2.338 86 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.115 86 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.115 86 G C -0.401 174.486 174.900 -0.020 0.000 1.053 86 G CA -0.218 44.873 45.100 -0.016 0.000 0.733 86 G HN 0.726 nan 8.290 nan 0.000 0.482 87 K N 0.705 121.094 120.400 -0.018 0.000 2.443 87 K HA 0.670 4.988 4.320 -0.003 0.000 0.252 87 K C -0.629 175.964 176.600 -0.012 0.000 0.933 87 K CA -0.449 55.829 56.287 -0.015 0.000 0.792 87 K CB 1.576 34.074 32.500 -0.004 0.000 1.185 87 K HN 0.081 nan 8.250 nan 0.000 0.425 88 T N 4.170 118.716 114.554 -0.014 0.000 2.895 88 T HA 0.524 4.872 4.350 -0.003 0.000 0.283 88 T C 0.027 174.770 174.700 0.072 0.000 1.014 88 T CA -0.578 61.530 62.100 0.014 0.000 1.037 88 T CB 0.916 69.755 68.868 -0.047 0.000 1.006 88 T HN 0.423 nan 8.240 nan 0.000 0.468 89 I N 1.625 122.271 120.570 0.126 0.000 2.530 89 I HA 0.323 4.491 4.170 -0.003 0.000 0.297 89 I C 0.087 176.335 176.117 0.219 0.000 1.011 89 I CA -0.929 60.452 61.300 0.135 0.000 1.107 89 I CB 2.179 40.221 38.000 0.071 0.000 1.285 89 I HN 0.516 nan 8.210 nan 0.000 0.436 90 T N 6.537 121.201 114.554 0.183 0.000 2.794 90 T HA 0.423 4.771 4.350 -0.003 0.000 0.304 90 T C -0.298 174.361 174.700 -0.068 0.000 0.973 90 T CA -0.345 61.781 62.100 0.044 0.000 0.972 90 T CB -0.099 68.840 68.868 0.119 0.000 0.952 90 T HN 0.109 nan 8.240 nan 0.000 0.509 91 L N 3.453 124.600 121.223 -0.128 0.000 2.262 91 L HA 0.328 4.666 4.340 -0.003 0.000 0.288 91 L C 0.654 177.445 176.870 -0.132 0.000 1.035 91 L CA -0.183 54.600 54.840 -0.095 0.000 0.820 91 L CB 1.062 43.081 42.059 -0.066 0.000 1.204 91 L HN 0.600 nan 8.230 nan 0.000 0.424 92 E N 4.234 124.375 120.200 -0.099 0.000 1.996 92 E HA 0.418 4.766 4.350 -0.003 0.000 0.280 92 E C -0.572 175.985 176.600 -0.071 0.000 1.092 92 E CA -0.270 56.073 56.400 -0.096 0.000 0.862 92 E CB 0.603 30.261 29.700 -0.071 0.000 1.066 92 E HN 0.488 nan 8.360 nan 0.000 0.396 93 V N 0.560 120.429 119.914 -0.076 0.000 3.204 93 V HA 0.639 4.758 4.120 -0.003 0.000 0.308 93 V C -0.339 175.723 176.094 -0.053 0.000 1.324 93 V CA -0.839 61.427 62.300 -0.056 0.000 1.042 93 V CB 1.714 33.504 31.823 -0.055 0.000 1.167 93 V HN 0.549 nan 8.190 nan 0.000 0.478 94 E N 0.231 120.404 120.200 -0.043 0.000 2.410 94 E HA 0.489 4.838 4.350 -0.003 0.000 0.269 94 E C -2.371 174.206 176.600 -0.038 0.000 0.937 94 E CA -1.826 54.551 56.400 -0.039 0.000 0.793 94 E CB 2.725 32.407 29.700 -0.031 0.000 1.314 94 E HN 0.578 nan 8.360 nan 0.000 0.447 95 P HA -0.029 nan 4.420 nan 0.000 0.237 95 P C 0.700 177.981 177.300 -0.031 0.000 1.178 95 P CA 0.843 63.921 63.100 -0.036 0.000 0.766 95 P CB 0.327 32.007 31.700 -0.033 0.000 0.876 96 S N -0.700 114.983 115.700 -0.027 0.000 2.602 96 S HA 0.149 4.617 4.470 -0.003 0.000 0.240 96 S C 0.211 174.800 174.600 -0.018 0.000 0.992 96 S CA -0.464 57.722 58.200 -0.024 0.000 0.971 96 S CB -0.494 62.692 63.200 -0.022 0.000 0.855 96 S HN -0.083 nan 8.310 nan 0.000 0.481 97 D N 2.666 123.056 120.400 -0.017 0.000 2.210 97 D HA 0.248 4.887 4.640 -0.003 0.000 0.249 97 D C 0.437 176.737 176.300 0.001 0.000 1.062 97 D CA 0.210 54.203 54.000 -0.011 0.000 0.891 97 D CB 1.769 42.558 40.800 -0.018 0.000 1.186 97 D HN 0.414 nan 8.370 nan 0.000 0.432 98 T N -0.548 114.010 114.554 0.006 0.000 2.899 98 T HA 0.153 4.501 4.350 -0.003 0.000 0.295 98 T C 1.825 176.541 174.700 0.026 0.000 1.033 98 T CA -0.803 61.310 62.100 0.021 0.000 1.084 98 T CB 0.801 69.679 68.868 0.016 0.000 0.979 98 T HN 0.138 nan 8.240 nan 0.000 0.532 99 I N 0.755 121.354 120.570 0.048 0.000 2.286 99 I HA -0.117 4.051 4.170 -0.003 0.000 0.248 99 I C 2.526 178.654 176.117 0.018 0.000 1.115 99 I CA 1.531 62.851 61.300 0.033 0.000 1.392 99 I CB -1.343 36.686 38.000 0.049 0.000 1.065 99 I HN 0.920 nan 8.210 nan 0.000 0.418 100 E N 1.048 121.261 120.200 0.021 0.000 2.110 100 E HA -0.250 4.098 4.350 -0.003 0.000 0.193 100 E C 2.119 178.724 176.600 0.008 0.000 0.988 100 E CA 1.220 57.628 56.400 0.014 0.000 0.804 100 E CB -0.094 29.615 29.700 0.015 0.000 0.745 100 E HN 0.438 nan 8.360 nan 0.000 0.458 101 N N 0.060 118.764 118.700 0.006 0.000 2.120 101 N HA -0.147 4.591 4.740 -0.003 0.000 0.188 101 N C 1.856 177.365 175.510 -0.003 0.000 1.024 101 N CA 1.434 54.485 53.050 0.001 0.000 0.852 101 N CB 0.120 38.606 38.487 -0.002 0.000 1.003 101 N HN 0.081 nan 8.380 nan 0.000 0.424 102 V N 1.761 121.673 119.914 -0.003 0.000 2.343 102 V HA -0.192 3.926 4.120 -0.003 0.000 0.247 102 V C 2.342 178.434 176.094 -0.003 0.000 1.051 102 V CA 1.531 63.827 62.300 -0.008 0.000 1.036 102 V CB -0.440 31.378 31.823 -0.010 0.000 0.654 102 V HN 0.312 nan 8.190 nan 0.000 0.451 103 K N 0.388 120.789 120.400 0.002 0.000 2.103 103 K HA -0.148 4.170 4.320 -0.003 0.000 0.207 103 K C 2.301 178.904 176.600 0.003 0.000 1.048 103 K CA 1.495 57.784 56.287 0.004 0.000 0.930 103 K CB -0.421 32.083 32.500 0.006 0.000 0.716 103 K HN 0.489 nan 8.250 nan 0.000 0.444 104 A N 1.644 124.465 122.820 0.002 0.000 1.933 104 A HA -0.191 4.127 4.320 -0.003 0.000 0.218 104 A C 1.939 179.523 177.584 -0.000 0.000 1.175 104 A CA 1.496 53.534 52.037 0.001 0.000 0.628 104 A CB -0.257 18.743 19.000 0.000 0.000 0.814 104 A HN 0.167 nan 8.150 nan 0.000 0.444 105 K N -0.365 120.034 120.400 -0.003 0.000 2.026 105 K HA -0.029 4.290 4.320 -0.003 0.000 0.208 105 K C 1.694 178.294 176.600 -0.001 0.000 1.048 105 K CA 1.609 57.893 56.287 -0.005 0.000 0.929 105 K CB -0.316 32.178 32.500 -0.010 0.000 0.713 105 K HN 0.540 nan 8.250 nan 0.000 0.439 106 I N 1.016 121.587 120.570 0.002 0.000 2.454 106 I HA -0.271 3.898 4.170 -0.003 0.000 0.254 106 I C 2.662 178.783 176.117 0.007 0.000 1.156 106 I CA 1.016 62.320 61.300 0.007 0.000 1.433 106 I CB -0.237 37.768 38.000 0.009 0.000 1.082 106 I HN 0.336 nan 8.210 nan 0.000 0.432 107 Q N 0.831 120.634 119.800 0.005 0.000 2.224 107 Q HA -0.260 4.079 4.340 -0.003 0.000 0.203 107 Q C 1.437 177.440 176.000 0.004 0.000 0.970 107 Q CA 1.798 57.604 55.803 0.005 0.000 0.865 107 Q CB 0.038 28.779 28.738 0.004 0.000 0.922 107 Q HN 0.465 nan 8.270 nan 0.000 0.445 108 D N -0.393 120.008 120.400 0.003 0.000 2.289 108 D HA -0.029 4.609 4.640 -0.003 0.000 0.207 108 D C 1.579 177.882 176.300 0.004 0.000 0.966 108 D CA 0.744 54.746 54.000 0.003 0.000 0.868 108 D CB 0.395 41.196 40.800 0.001 0.000 0.943 108 D HN 0.095 nan 8.370 nan 0.000 0.514 109 K N -0.041 120.362 120.400 0.005 0.000 2.108 109 K HA 0.043 4.362 4.320 -0.003 0.000 0.204 109 K C 1.913 178.518 176.600 0.009 0.000 1.036 109 K CA 0.490 56.782 56.287 0.008 0.000 0.965 109 K CB 0.110 32.617 32.500 0.010 0.000 0.804 109 K HN 0.108 nan 8.250 nan 0.000 0.454 110 E N -0.235 119.971 120.200 0.010 0.000 2.051 110 E HA -0.051 4.298 4.350 -0.003 0.000 0.189 110 E C 0.941 177.546 176.600 0.008 0.000 0.979 110 E CA 1.151 57.556 56.400 0.010 0.000 0.803 110 E CB 0.248 29.954 29.700 0.011 0.000 0.761 110 E HN 0.536 nan 8.360 nan 0.000 0.451 111 G N 1.168 109.972 108.800 0.007 0.000 2.155 111 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.135 111 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.135 111 G C -0.026 174.878 174.900 0.006 0.000 1.023 111 G CA -0.146 44.957 45.100 0.006 0.000 0.688 111 G HN 0.104 nan 8.290 nan 0.000 0.499 112 I N 1.634 122.207 120.570 0.006 0.000 2.530 112 I HA 0.442 4.610 4.170 -0.003 0.000 0.297 112 I C -1.893 174.227 176.117 0.006 0.000 1.011 112 I CA -2.855 58.449 61.300 0.007 0.000 1.107 112 I CB 2.404 40.409 38.000 0.008 0.000 1.285 112 I HN -0.122 nan 8.210 nan 0.000 0.436 113 P HA 0.100 nan 4.420 nan 0.000 0.269 113 P C -2.305 174.999 177.300 0.006 0.000 1.215 113 P CA -1.270 61.833 63.100 0.006 0.000 0.780 113 P CB 0.197 31.900 31.700 0.005 0.000 0.898 114 P HA -0.147 nan 4.420 nan 0.000 0.217 114 P C 0.984 178.289 177.300 0.008 0.000 1.151 114 P CA 1.341 64.446 63.100 0.007 0.000 0.828 114 P CB 0.036 31.740 31.700 0.006 0.000 0.788 115 D N -0.089 120.315 120.400 0.007 0.000 2.265 115 D HA -0.137 4.501 4.640 -0.003 0.000 0.208 115 D C 1.495 177.800 176.300 0.008 0.000 0.977 115 D CA 1.030 55.034 54.000 0.007 0.000 0.871 115 D CB -0.134 40.670 40.800 0.007 0.000 0.925 115 D HN 0.354 nan 8.370 nan 0.000 0.485 116 Q N -0.055 119.750 119.800 0.008 0.000 2.211 116 Q HA 0.152 4.490 4.340 -0.003 0.000 0.231 116 Q C -0.371 175.635 176.000 0.010 0.000 0.865 116 Q CA 0.004 55.812 55.803 0.008 0.000 0.997 116 Q CB 0.618 29.361 28.738 0.008 0.000 1.101 116 Q HN 0.208 nan 8.270 nan 0.000 0.468 117 Q N 0.397 120.203 119.800 0.010 0.000 2.275 117 Q HA 0.419 4.757 4.340 -0.003 0.000 0.266 117 Q C -1.082 174.925 176.000 0.012 0.000 1.002 117 Q CA -0.327 55.483 55.803 0.012 0.000 0.761 117 Q CB 2.398 31.143 28.738 0.011 0.000 1.255 117 Q HN 0.044 nan 8.270 nan 0.000 0.446 118 R N 2.002 122.511 120.500 0.015 0.000 2.604 118 R HA 0.592 4.930 4.340 -0.003 0.000 0.287 118 R C -0.969 175.341 176.300 0.016 0.000 0.970 118 R CA -0.608 55.499 56.100 0.011 0.000 0.946 118 R CB 1.254 31.561 30.300 0.010 0.000 1.127 118 R HN 0.473 nan 8.270 nan 0.000 0.473 119 L N 5.040 126.264 121.223 0.002 0.000 2.294 119 L HA 0.430 4.768 4.340 -0.003 0.000 0.283 119 L C -0.659 176.211 176.870 -0.001 0.000 1.015 119 L CA -0.617 54.228 54.840 0.009 0.000 0.831 119 L CB 1.170 43.216 42.059 -0.021 0.000 1.217 119 L HN 0.397 nan 8.230 nan 0.000 0.420 120 I N 3.217 123.827 120.570 0.067 0.000 2.577 120 I HA 0.487 4.655 4.170 -0.003 0.000 0.305 120 I C -0.592 175.637 176.117 0.188 0.000 0.986 120 I CA -0.590 60.742 61.300 0.054 0.000 1.189 120 I CB 1.720 39.735 38.000 0.025 0.000 1.355 120 I HN 0.377 nan 8.210 nan 0.000 0.476 121 F N 2.976 122.872 119.950 -0.091 0.000 2.654 121 F HA 0.540 5.066 4.527 -0.002 0.000 0.314 121 F C 0.338 176.103 175.800 -0.058 0.000 1.116 121 F CA -0.318 57.665 58.000 -0.028 0.000 1.017 121 F CB 1.435 40.410 39.000 -0.042 0.000 1.285 121 F HN 0.684 nan 8.300 nan 0.000 0.448 122 A N 3.421 125.809 122.820 -0.720 0.000 2.783 122 A HA 0.173 4.491 4.320 -0.003 0.000 0.292 122 A C 1.462 178.925 177.584 -0.202 0.000 1.495 122 A CA 1.610 53.390 52.037 -0.430 0.000 0.787 122 A CB -2.267 16.578 19.000 -0.258 0.000 1.017 122 A HN 2.790 nan 8.150 nan 0.000 0.516 123 G N -1.889 106.775 108.800 -0.226 0.000 2.273 123 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.280 123 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.280 123 G C -0.137 174.717 174.900 -0.076 0.000 1.047 123 G CA 1.288 46.300 45.100 -0.146 0.000 0.869 123 G HN 1.327 nan 8.290 nan 0.000 0.502 124 K N -0.679 119.686 120.400 -0.058 0.000 2.501 124 K HA 0.375 4.693 4.320 -0.003 0.000 0.252 124 K C -0.070 176.497 176.600 -0.055 0.000 0.934 124 K CA -0.665 55.611 56.287 -0.018 0.000 0.797 124 K CB 1.580 34.107 32.500 0.045 0.000 1.270 124 K HN 0.227 nan 8.250 nan 0.000 0.431 125 Q N 2.995 122.767 119.800 -0.047 0.000 2.295 125 Q HA 0.258 4.597 4.340 -0.003 0.000 0.259 125 Q C -0.648 175.267 176.000 -0.142 0.000 0.976 125 Q CA -0.266 55.496 55.803 -0.068 0.000 0.923 125 Q CB 0.702 29.426 28.738 -0.023 0.000 1.185 125 Q HN 0.351 nan 8.270 nan 0.000 0.410 126 L N 2.843 123.912 121.223 -0.257 0.000 2.380 126 L HA 0.175 4.513 4.340 -0.003 0.000 0.273 126 L C 0.614 177.438 176.870 -0.076 0.000 1.138 126 L CA -0.056 54.509 54.840 -0.459 0.000 0.832 126 L CB 0.425 42.180 42.059 -0.506 0.000 1.124 126 L HN 0.514 nan 8.230 nan 0.000 0.454 127 E N 1.528 121.806 120.200 0.130 0.000 2.349 127 E HA 0.017 4.366 4.350 -0.003 0.000 0.262 127 E C -0.125 176.539 176.600 0.106 0.000 1.088 127 E CA -0.599 55.878 56.400 0.129 0.000 0.899 127 E CB 1.143 30.949 29.700 0.178 0.000 1.044 127 E HN 0.538 nan 8.360 nan 0.000 0.420 128 D N 1.585 122.024 120.400 0.065 0.000 2.234 128 D HA -0.055 4.583 4.640 -0.003 0.000 0.205 128 D C 1.602 177.933 176.300 0.051 0.000 0.962 128 D CA 0.670 54.700 54.000 0.049 0.000 0.855 128 D CB 0.014 40.833 40.800 0.031 0.000 0.951 128 D HN 0.646 nan 8.370 nan 0.000 0.500 129 G N 0.297 109.130 108.800 0.055 0.000 2.494 129 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.216 129 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.216 129 G C 1.120 176.046 174.900 0.042 0.000 1.140 129 G CA -0.096 45.027 45.100 0.038 0.000 0.801 129 G HN 0.023 nan 8.290 nan 0.000 0.536 130 R N 0.727 121.274 120.500 0.079 0.000 2.707 130 R HA 0.352 4.690 4.340 -0.003 0.000 0.270 130 R C 0.813 177.164 176.300 0.085 0.000 1.083 130 R CA 0.287 56.422 56.100 0.058 0.000 1.182 130 R CB 0.456 30.833 30.300 0.127 0.000 1.084 130 R HN 0.342 nan 8.270 nan 0.000 0.528 131 T N -2.649 111.917 114.554 0.021 0.000 2.864 131 T HA 0.367 4.715 4.350 -0.003 0.000 0.276 131 T C 1.720 176.469 174.700 0.083 0.000 1.006 131 T CA -0.871 61.251 62.100 0.036 0.000 0.970 131 T CB 0.456 69.316 68.868 -0.013 0.000 1.420 131 T HN 0.395 nan 8.240 nan 0.000 0.601 132 L N 0.419 121.665 121.223 0.038 0.000 2.179 132 L HA 0.034 4.372 4.340 -0.003 0.000 0.208 132 L C 3.075 179.941 176.870 -0.008 0.000 1.096 132 L CA 1.099 55.955 54.840 0.026 0.000 0.779 132 L CB -0.554 41.486 42.059 -0.033 0.000 0.922 132 L HN 0.831 nan 8.230 nan 0.000 0.443 133 S N 0.092 115.769 115.700 -0.038 0.000 2.402 133 S HA -0.201 4.267 4.470 -0.003 0.000 0.229 133 S C 1.437 175.977 174.600 -0.100 0.000 1.021 133 S CA 1.573 59.739 58.200 -0.057 0.000 0.974 133 S CB -0.216 62.952 63.200 -0.053 0.000 0.800 133 S HN 0.403 nan 8.310 nan 0.000 0.484 134 D N -0.480 119.812 120.400 -0.180 0.000 2.218 134 D HA -0.068 4.570 4.640 -0.003 0.000 0.204 134 D C 0.307 176.314 176.300 -0.488 0.000 0.976 134 D CA 1.061 54.837 54.000 -0.373 0.000 0.853 134 D CB -0.067 40.403 40.800 -0.549 0.000 0.939 134 D HN 0.540 nan 8.370 nan 0.000 0.481 135 Y N 0.161 120.432 120.300 -0.048 0.000 2.708 135 Y HA 0.261 4.810 4.550 -0.001 0.000 0.287 135 Y C 0.511 176.375 175.900 -0.059 0.000 1.145 135 Y CA -0.566 57.511 58.100 -0.038 0.000 1.249 135 Y CB -0.577 37.832 38.460 -0.086 0.000 1.152 135 Y HN -0.119 nan 8.280 nan 0.000 0.532 136 N N 0.756 119.477 118.700 0.035 0.000 2.693 136 N HA -0.237 4.501 4.740 -0.003 0.000 0.249 136 N C -0.497 175.000 175.510 -0.022 0.000 1.119 136 N CA 0.676 53.745 53.050 0.030 0.000 0.717 136 N CB -0.978 37.567 38.487 0.096 0.000 1.071 136 N HN 0.399 nan 8.380 nan 0.000 0.555 137 I N 1.598 122.096 120.570 -0.120 0.000 2.436 137 I HA -0.014 4.154 4.170 -0.003 0.000 0.289 137 I C 1.250 177.299 176.117 -0.112 0.000 1.083 137 I CA 0.411 61.558 61.300 -0.254 0.000 1.372 137 I CB 0.596 38.398 38.000 -0.329 0.000 1.408 137 I HN 0.022 nan 8.210 nan 0.000 0.516 138 Q N 5.247 125.012 119.800 -0.059 0.000 2.448 138 Q HA 0.364 4.702 4.340 -0.003 0.000 0.192 138 Q C -0.245 175.737 176.000 -0.029 0.000 1.001 138 Q CA -1.081 54.708 55.803 -0.023 0.000 1.018 138 Q CB 0.935 29.683 28.738 0.017 0.000 1.290 138 Q HN 0.497 nan 8.270 nan 0.000 0.517 139 K N -0.001 120.387 120.400 -0.019 0.000 2.138 139 K HA 0.097 4.415 4.320 -0.003 0.000 0.251 139 K C -0.423 176.174 176.600 -0.005 0.000 1.015 139 K CA -0.211 56.053 56.287 -0.039 0.000 0.917 139 K CB 0.483 32.964 32.500 -0.032 0.000 1.021 139 K HN 0.547 nan 8.250 nan 0.000 0.485 140 E N -0.836 119.334 120.200 -0.050 0.000 2.660 140 E HA -0.224 4.124 4.350 -0.003 0.000 0.260 140 E C -0.892 175.823 176.600 0.192 0.000 1.122 140 E CA 0.676 57.128 56.400 0.087 0.000 0.755 140 E CB -1.266 28.531 29.700 0.161 0.000 1.345 140 E HN 0.597 nan 8.360 nan 0.000 0.421 141 S N 0.348 116.114 115.700 0.110 0.000 2.545 141 S HA 0.207 4.675 4.470 -0.003 0.000 0.275 141 S C 0.215 174.959 174.600 0.240 0.000 1.299 141 S CA -0.278 58.031 58.200 0.183 0.000 1.048 141 S CB 1.326 64.571 63.200 0.074 0.000 0.938 141 S HN 0.116 nan 8.310 nan 0.000 0.496 142 T N 4.770 119.502 114.554 0.297 0.000 2.794 142 T HA 0.335 4.684 4.350 -0.003 0.000 0.304 142 T C -0.094 174.766 174.700 0.266 0.000 0.973 142 T CA -0.238 61.992 62.100 0.217 0.000 0.972 142 T CB -0.341 68.591 68.868 0.107 0.000 0.952 142 T HN 0.336 nan 8.240 nan 0.000 0.509 143 L N 3.673 125.025 121.223 0.216 0.000 2.312 143 L HA 0.395 4.733 4.340 -0.003 0.000 0.281 143 L C 0.412 177.354 176.870 0.119 0.000 1.070 143 L CA -0.872 54.143 54.840 0.293 0.000 0.805 143 L CB 0.650 42.795 42.059 0.144 0.000 1.174 143 L HN 0.619 nan 8.230 nan 0.000 0.434 144 H N 2.538 121.691 119.070 0.139 0.000 2.652 144 H HA 0.395 4.949 4.556 -0.003 0.000 0.349 144 H C -0.632 174.724 175.328 0.047 0.000 1.099 144 H CA -0.106 55.981 56.048 0.065 0.000 1.417 144 H CB 1.161 30.944 29.762 0.034 0.000 1.457 144 H HN 0.272 nan 8.280 nan 0.000 0.568 145 L N 3.946 125.235 121.223 0.111 0.000 2.333 145 L HA 0.451 4.789 4.340 -0.003 0.000 0.280 145 L C -1.160 175.747 176.870 0.063 0.000 1.004 145 L CA -0.467 54.415 54.840 0.069 0.000 0.820 145 L CB 1.124 43.206 42.059 0.039 0.000 1.247 145 L HN 0.417 nan 8.230 nan 0.000 0.416 146 V N 5.203 125.146 119.914 0.049 0.000 2.994 146 V HA 0.504 4.622 4.120 -0.003 0.000 0.318 146 V C -0.252 175.856 176.094 0.024 0.000 1.085 146 V CA -0.814 61.507 62.300 0.036 0.000 0.998 146 V CB 2.061 33.901 31.823 0.029 0.000 1.063 146 V HN 0.551 nan 8.190 nan 0.000 0.447 147 L N 2.642 123.876 121.223 0.019 0.000 2.305 147 L HA 0.543 4.881 4.340 -0.003 0.000 0.284 147 L C 0.323 177.199 176.870 0.011 0.000 1.013 147 L CA -0.428 54.420 54.840 0.014 0.000 0.819 147 L CB 1.415 43.482 42.059 0.013 0.000 1.227 147 L HN 0.565 nan 8.230 nan 0.000 0.417 148 R N 3.183 123.689 120.500 0.010 0.000 2.522 148 R HA 0.331 4.669 4.340 -0.003 0.000 0.284 148 R C -0.955 175.349 176.300 0.007 0.000 1.032 148 R CA 0.069 56.173 56.100 0.008 0.000 1.049 148 R CB 0.452 30.757 30.300 0.008 0.000 0.956 148 R HN 0.494 nan 8.270 nan 0.000 0.422 149 L N 5.113 126.339 121.223 0.006 0.000 2.485 149 L HA 0.429 4.767 4.340 -0.003 0.000 0.260 149 L C -0.688 176.184 176.870 0.005 0.000 0.998 149 L CA -0.429 54.414 54.840 0.005 0.000 0.883 149 L CB 0.706 42.769 42.059 0.005 0.000 1.196 149 L HN 0.625 nan 8.230 nan 0.000 0.443 150 R N 1.141 121.644 120.500 0.004 0.000 3.076 150 R HA 0.636 4.974 4.340 -0.003 0.000 0.239 150 R C 0.300 176.602 176.300 0.004 0.000 1.392 150 R CA -0.091 56.011 56.100 0.004 0.000 1.044 150 R CB 1.344 31.646 30.300 0.004 0.000 1.389 150 R HN 0.612 nan 8.270 nan 0.000 0.498 151 G N -0.684 108.118 108.800 0.003 0.000 2.820 151 G HA2 0.391 4.349 3.960 -0.003 0.000 0.158 151 G HA3 0.391 4.349 3.960 -0.003 0.000 0.158 151 G C 0.054 174.956 174.900 0.003 0.000 1.715 151 G CA 0.466 45.568 45.100 0.003 0.000 1.057 151 G HN 0.803 nan 8.290 nan 0.000 0.525 152 G N 0.000 108.802 108.800 0.003 0.000 5.446 152 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 152 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 152 G CA 0.000 45.102 45.100 0.003 0.000 0.502 152 G HN 0.000 nan 8.290 nan 0.000 0.925