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 3dbh_1_I DATA FIRST_RESID 91 DATA SEQUENCE RRASVGSGGS MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ DATA SEQUENCE QRLIYSGKQM NDEKTAADYK ILGGSVLHLV 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 91 R HA 0.000 nan 4.340 nan 0.000 0.208 91 R C 0.000 176.299 176.300 -0.002 0.000 0.893 91 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 91 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 92 R N -0.219 120.280 120.500 -0.002 0.000 2.808 92 R HA 0.770 5.110 4.340 -0.000 0.000 0.272 92 R C -1.034 175.265 176.300 -0.001 0.000 0.995 92 R CA -0.651 55.448 56.100 -0.002 0.000 0.917 92 R CB 2.098 32.398 30.300 -0.002 0.000 1.217 92 R HN 0.642 nan 8.270 nan 0.000 0.471 93 A N 1.052 123.871 122.820 -0.001 0.000 2.386 93 A HA 0.453 4.773 4.320 -0.000 0.000 0.246 93 A C -0.123 177.460 177.584 -0.001 0.000 1.089 93 A CA -0.023 52.014 52.037 -0.001 0.000 0.790 93 A CB 0.336 19.336 19.000 -0.001 0.000 1.042 93 A HN 0.749 nan 8.150 nan 0.000 0.497 94 S N -1.286 114.414 115.700 -0.001 0.000 2.579 94 S HA 0.659 5.129 4.470 -0.000 0.000 0.272 94 S C -1.186 173.414 174.600 -0.001 0.000 1.141 94 S CA -0.690 57.509 58.200 -0.001 0.000 0.843 94 S CB 1.388 64.588 63.200 -0.001 0.000 1.122 94 S HN 0.985 nan 8.310 nan 0.000 0.468 95 V N 1.350 121.264 119.914 -0.000 0.000 2.444 95 V HA 0.721 4.841 4.120 -0.000 0.000 0.294 95 V C 0.952 177.046 176.094 -0.000 0.000 1.022 95 V CA 0.165 62.465 62.300 -0.000 0.000 0.850 95 V CB 0.595 32.418 31.823 -0.000 0.000 0.992 95 V HN 1.775 nan 8.190 nan 0.000 0.426 96 G N 3.888 112.688 108.800 -0.000 0.000 2.369 96 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.286 96 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.286 96 G C 0.214 175.114 174.900 0.000 0.000 0.938 96 G CA 0.807 45.907 45.100 0.000 0.000 1.271 96 G HN 1.184 nan 8.290 nan 0.000 0.488 97 S N -0.253 115.447 115.700 -0.000 0.000 2.508 97 S HA 0.659 5.129 4.470 -0.000 0.000 0.284 97 S C 1.702 176.302 174.600 -0.000 0.000 1.192 97 S CA 0.518 58.718 58.200 -0.000 0.000 1.070 97 S CB 1.709 64.908 63.200 -0.001 0.000 1.004 97 S HN 1.319 nan 8.310 nan 0.000 0.493 98 G N 2.353 111.153 108.800 -0.000 0.000 2.559 98 G HA2 0.391 4.351 3.960 -0.000 0.000 0.216 98 G HA3 0.391 4.351 3.960 -0.000 0.000 0.216 98 G C 1.038 175.937 174.900 -0.001 0.000 1.126 98 G CA 0.168 45.268 45.100 -0.000 0.000 0.778 98 G HN 1.741 nan 8.290 nan 0.000 0.543 99 G N -0.921 107.878 108.800 -0.002 0.000 2.856 99 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.674 99 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.674 99 G C -0.106 174.791 174.900 -0.005 0.000 1.519 99 G CA -0.178 44.920 45.100 -0.003 0.000 0.940 99 G HN 0.806 nan 8.290 nan 0.000 0.564 100 S N 0.558 116.254 115.700 -0.007 0.000 2.651 100 S HA 0.834 5.304 4.470 -0.000 0.000 0.291 100 S C 0.672 175.265 174.600 -0.012 0.000 1.141 100 S CA 0.172 58.367 58.200 -0.010 0.000 1.027 100 S CB 1.495 64.689 63.200 -0.011 0.000 1.043 100 S HN 1.054 nan 8.310 nan 0.000 0.530 101 M N 1.305 120.895 119.600 -0.017 0.000 2.719 101 M HA 0.738 5.218 4.480 -0.000 0.000 0.291 101 M C -1.788 174.496 176.300 -0.027 0.000 1.264 101 M CA -1.149 54.138 55.300 -0.020 0.000 0.811 101 M CB 1.698 34.284 32.600 -0.024 0.000 1.756 101 M HN 0.615 nan 8.290 nan 0.000 0.464 102 L N 1.614 122.819 121.223 -0.030 0.000 2.441 102 L HA 0.762 5.102 4.340 -0.000 0.000 0.270 102 L C -1.049 175.794 176.870 -0.045 0.000 0.973 102 L CA -0.850 53.969 54.840 -0.035 0.000 0.842 102 L CB 1.538 43.580 42.059 -0.027 0.000 1.239 102 L HN 0.976 nan 8.230 nan 0.000 0.406 103 I N 0.416 120.949 120.570 -0.061 0.000 3.062 103 I HA 0.614 4.784 4.170 -0.000 0.000 0.316 103 I C -0.681 175.390 176.117 -0.077 0.000 1.041 103 I CA -0.929 60.322 61.300 -0.081 0.000 1.069 103 I CB 1.731 39.657 38.000 -0.122 0.000 1.300 103 I HN 0.675 nan 8.210 nan 0.000 0.518 104 K N 2.129 122.476 120.400 -0.088 0.000 2.376 104 K HA 0.575 4.895 4.320 -0.000 0.000 0.257 104 K C -1.386 175.142 176.600 -0.121 0.000 0.939 104 K CA -0.710 55.524 56.287 -0.088 0.000 0.809 104 K CB 2.622 35.078 32.500 -0.072 0.000 1.121 104 K HN 0.501 nan 8.250 nan 0.000 0.425 105 V N 3.323 123.170 119.914 -0.113 0.000 2.459 105 V HA 0.371 4.491 4.120 -0.000 0.000 0.295 105 V C -0.938 175.075 176.094 -0.135 0.000 1.029 105 V CA -0.650 61.571 62.300 -0.132 0.000 0.874 105 V CB 1.397 33.166 31.823 -0.091 0.000 0.985 105 V HN 0.650 nan 8.190 nan 0.000 0.438 106 K N 4.109 124.386 120.400 -0.204 0.000 2.227 106 K HA 0.429 4.749 4.320 -0.000 0.000 0.280 106 K C 0.088 176.664 176.600 -0.040 0.000 1.041 106 K CA -0.213 55.992 56.287 -0.137 0.000 0.905 106 K CB 1.163 33.537 32.500 -0.210 0.000 1.068 106 K HN 0.867 nan 8.250 nan 0.000 0.470 107 T N 3.058 117.602 114.554 -0.017 0.000 2.898 107 T HA 0.016 4.366 4.350 -0.000 0.000 0.301 107 T C 1.044 175.758 174.700 0.023 0.000 1.049 107 T CA -0.424 61.677 62.100 0.001 0.000 1.095 107 T CB 0.475 69.340 68.868 -0.004 0.000 0.976 107 T HN 0.416 nan 8.240 nan 0.000 0.539 108 L N 3.767 125.004 121.223 0.023 0.000 2.651 108 L HA 0.023 4.363 4.340 -0.000 0.000 0.236 108 L C 2.081 178.966 176.870 0.024 0.000 1.173 108 L CA 1.715 56.572 54.840 0.029 0.000 0.843 108 L CB -1.171 40.899 42.059 0.020 0.000 0.964 108 L HN 0.909 nan 8.230 nan 0.000 0.454 109 T N -5.756 108.810 114.554 0.020 0.000 3.040 109 T HA 0.427 4.777 4.350 -0.000 0.000 0.266 109 T C 1.291 176.003 174.700 0.020 0.000 1.005 109 T CA 0.369 62.479 62.100 0.017 0.000 0.906 109 T CB 0.420 69.294 68.868 0.010 0.000 1.082 109 T HN 0.390 nan 8.240 nan 0.000 0.531 110 G N 1.774 110.591 108.800 0.028 0.000 2.195 110 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 110 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 110 G C -0.021 174.888 174.900 0.014 0.000 0.984 110 G CA 0.174 45.292 45.100 0.031 0.000 0.633 110 G HN 0.834 nan 8.290 nan 0.000 0.525 111 K N 1.363 121.767 120.400 0.006 0.000 2.350 111 K HA 0.370 4.690 4.320 -0.000 0.000 0.279 111 K C -0.153 176.438 176.600 -0.014 0.000 1.027 111 K CA -0.080 56.205 56.287 -0.003 0.000 0.969 111 K CB 0.460 32.957 32.500 -0.004 0.000 0.954 111 K HN 0.382 nan 8.250 nan 0.000 0.474 112 E N 6.225 126.413 120.200 -0.020 0.000 2.158 112 E HA 0.252 4.602 4.350 -0.000 0.000 0.271 112 E C -0.605 175.974 176.600 -0.035 0.000 0.911 112 E CA -0.780 55.598 56.400 -0.038 0.000 0.767 112 E CB 0.848 30.524 29.700 -0.040 0.000 1.120 112 E HN 0.636 nan 8.360 nan 0.000 0.405 113 I N 0.643 121.187 120.570 -0.042 0.000 2.648 113 I HA 0.585 4.755 4.170 -0.000 0.000 0.304 113 I C -0.612 175.479 176.117 -0.043 0.000 1.009 113 I CA -0.918 60.361 61.300 -0.036 0.000 1.114 113 I CB 1.971 39.952 38.000 -0.032 0.000 1.293 113 I HN 0.508 nan 8.210 nan 0.000 0.449 114 E N 5.762 125.941 120.200 -0.036 0.000 2.183 114 E HA 0.658 5.008 4.350 -0.000 0.000 0.271 114 E C -1.230 175.348 176.600 -0.036 0.000 0.919 114 E CA -0.887 55.490 56.400 -0.038 0.000 0.781 114 E CB 2.131 31.812 29.700 -0.031 0.000 1.140 114 E HN 0.726 nan 8.360 nan 0.000 0.402 115 I N -0.138 120.407 120.570 -0.041 0.000 3.042 115 I HA 0.558 4.728 4.170 -0.000 0.000 0.310 115 I C -1.041 175.055 176.117 -0.036 0.000 1.117 115 I CA -1.101 60.177 61.300 -0.037 0.000 1.003 115 I CB 2.316 40.291 38.000 -0.040 0.000 1.228 115 I HN 0.254 nan 8.210 nan 0.000 0.443 116 D N 4.751 125.133 120.400 -0.030 0.000 2.280 116 D HA 0.675 5.315 4.640 -0.000 0.000 0.236 116 D C -0.440 175.844 176.300 -0.026 0.000 1.082 116 D CA 0.158 54.143 54.000 -0.026 0.000 0.834 116 D CB 2.291 43.079 40.800 -0.020 0.000 1.100 116 D HN 0.448 nan 8.370 nan 0.000 0.486 117 I N 0.820 121.373 120.570 -0.029 0.000 3.095 117 I HA 0.281 4.451 4.170 -0.000 0.000 0.310 117 I C -0.410 175.695 176.117 -0.021 0.000 1.196 117 I CA -0.996 60.288 61.300 -0.026 0.000 0.985 117 I CB 2.677 40.655 38.000 -0.037 0.000 1.250 117 I HN 0.219 nan 8.210 nan 0.000 0.446 118 E N 2.449 122.640 120.200 -0.015 0.000 2.266 118 E HA 0.423 4.773 4.350 -0.000 0.000 0.268 118 E C -2.604 173.993 176.600 -0.005 0.000 0.879 118 E CA -1.856 54.539 56.400 -0.010 0.000 0.762 118 E CB 2.195 31.892 29.700 -0.006 0.000 1.199 118 E HN 0.127 nan 8.360 nan 0.000 0.422 119 P HA -0.332 nan 4.420 nan 0.000 0.222 119 P C 1.444 178.752 177.300 0.013 0.000 1.159 119 P CA 2.231 65.335 63.100 0.006 0.000 0.920 119 P CB 0.010 31.713 31.700 0.006 0.000 0.793 120 T N -1.681 112.878 114.554 0.009 0.000 3.025 120 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 120 T C 0.348 175.056 174.700 0.014 0.000 1.126 120 T CA 0.417 62.524 62.100 0.011 0.000 1.105 120 T CB -1.133 67.739 68.868 0.006 0.000 0.884 120 T HN -0.023 nan 8.240 nan 0.000 0.522 121 D N 2.518 122.925 120.400 0.011 0.000 2.450 121 D HA 0.130 4.770 4.640 -0.000 0.000 0.247 121 D C 0.304 176.617 176.300 0.022 0.000 1.162 121 D CA 0.375 54.382 54.000 0.010 0.000 0.879 121 D CB 0.724 41.524 40.800 -0.000 0.000 1.163 121 D HN 0.397 nan 8.370 nan 0.000 0.472 122 K N 1.169 121.582 120.400 0.022 0.000 2.258 122 K HA 0.096 4.416 4.320 -0.000 0.000 0.264 122 K C 1.250 177.865 176.600 0.026 0.000 1.007 122 K CA -0.704 55.604 56.287 0.034 0.000 0.941 122 K CB 1.124 33.641 32.500 0.028 0.000 0.966 122 K HN 0.104 nan 8.250 nan 0.000 0.480 123 V N 1.871 121.807 119.914 0.037 0.000 2.392 123 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 123 V C 2.312 178.400 176.094 -0.010 0.000 1.059 123 V CA 1.960 64.259 62.300 -0.001 0.000 1.051 123 V CB -0.629 31.186 31.823 -0.012 0.000 0.658 123 V HN 0.884 nan 8.190 nan 0.000 0.455 124 E N 0.332 120.534 120.200 0.005 0.000 2.114 124 E HA -0.330 4.020 4.350 -0.000 0.000 0.199 124 E C 2.415 179.011 176.600 -0.006 0.000 1.008 124 E CA 2.005 58.405 56.400 0.001 0.000 0.810 124 E CB -0.134 29.571 29.700 0.008 0.000 0.739 124 E HN 0.541 nan 8.360 nan 0.000 0.456 125 R N 0.141 120.638 120.500 -0.005 0.000 2.119 125 R HA -0.013 4.327 4.340 -0.000 0.000 0.222 125 R C 2.422 178.712 176.300 -0.017 0.000 1.088 125 R CA 0.825 56.920 56.100 -0.009 0.000 0.984 125 R CB -0.086 30.210 30.300 -0.006 0.000 0.884 125 R HN 0.259 nan 8.270 nan 0.000 0.447 126 I N 0.900 121.456 120.570 -0.024 0.000 2.286 126 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 126 I C 1.932 178.029 176.117 -0.035 0.000 1.115 126 I CA 1.437 62.715 61.300 -0.037 0.000 1.392 126 I CB -0.237 37.731 38.000 -0.054 0.000 1.065 126 I HN 0.160 nan 8.210 nan 0.000 0.418 127 K N 0.700 121.082 120.400 -0.029 0.000 2.148 127 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 127 K C 1.952 178.540 176.600 -0.019 0.000 1.050 127 K CA 1.045 57.317 56.287 -0.025 0.000 0.942 127 K CB -0.043 32.445 32.500 -0.020 0.000 0.724 127 K HN 0.388 nan 8.250 nan 0.000 0.446 128 E N 0.410 120.601 120.200 -0.016 0.000 2.072 128 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 128 E C 2.033 178.624 176.600 -0.015 0.000 0.985 128 E CA 0.641 57.033 56.400 -0.013 0.000 0.801 128 E CB 0.121 29.815 29.700 -0.010 0.000 0.750 128 E HN 0.149 nan 8.360 nan 0.000 0.452 129 R N 0.577 121.065 120.500 -0.019 0.000 2.105 129 R HA -0.106 4.234 4.340 -0.000 0.000 0.239 129 R C 2.360 178.647 176.300 -0.022 0.000 1.135 129 R CA 0.752 56.840 56.100 -0.021 0.000 0.967 129 R CB -0.871 29.414 30.300 -0.026 0.000 0.861 129 R HN 0.140 nan 8.270 nan 0.000 0.442 130 V N 1.182 121.081 119.914 -0.024 0.000 2.307 130 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 130 V C 2.504 178.588 176.094 -0.018 0.000 1.045 130 V CA 1.903 64.188 62.300 -0.024 0.000 1.024 130 V CB -0.493 31.314 31.823 -0.027 0.000 0.651 130 V HN 0.390 nan 8.190 nan 0.000 0.449 131 E N 0.424 120.615 120.200 -0.015 0.000 2.077 131 E HA -0.306 4.044 4.350 -0.000 0.000 0.193 131 E C 2.233 178.826 176.600 -0.011 0.000 0.989 131 E CA 1.610 58.003 56.400 -0.012 0.000 0.800 131 E CB -0.172 29.522 29.700 -0.010 0.000 0.746 131 E HN 0.727 nan 8.360 nan 0.000 0.452 132 E N 0.206 120.399 120.200 -0.012 0.000 2.267 132 E HA -0.210 4.139 4.350 -0.000 0.000 0.197 132 E C 1.706 178.299 176.600 -0.011 0.000 0.998 132 E CA 1.050 57.443 56.400 -0.011 0.000 0.830 132 E CB 0.180 29.873 29.700 -0.011 0.000 0.751 132 E HN 0.172 nan 8.360 nan 0.000 0.491 133 K N -0.684 119.709 120.400 -0.013 0.000 2.262 133 K HA 0.040 4.360 4.320 -0.000 0.000 0.200 133 K C 1.703 178.296 176.600 -0.012 0.000 1.058 133 K CA 0.391 56.670 56.287 -0.013 0.000 0.974 133 K CB 0.430 32.921 32.500 -0.016 0.000 0.910 133 K HN -0.027 nan 8.250 nan 0.000 0.484 134 E N -0.649 119.544 120.200 -0.012 0.000 2.431 134 E HA 0.074 4.424 4.350 -0.000 0.000 0.200 134 E C 1.016 177.611 176.600 -0.008 0.000 0.995 134 E CA 0.625 57.019 56.400 -0.010 0.000 0.915 134 E CB 1.249 30.942 29.700 -0.011 0.000 0.930 134 E HN 0.458 nan 8.360 nan 0.000 0.496 135 G N 1.701 110.497 108.800 -0.008 0.000 2.195 135 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 135 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 135 G C 0.441 175.338 174.900 -0.006 0.000 0.984 135 G CA 0.149 45.245 45.100 -0.006 0.000 0.633 135 G HN 0.253 nan 8.290 nan 0.000 0.525 136 I N 2.814 123.381 120.570 -0.007 0.000 2.578 136 I HA 0.158 4.328 4.170 -0.000 0.000 0.286 136 I C -1.794 174.319 176.117 -0.006 0.000 1.126 136 I CA -1.484 59.812 61.300 -0.006 0.000 1.380 136 I CB 0.577 38.572 38.000 -0.007 0.000 1.408 136 I HN -0.079 nan 8.210 nan 0.000 0.532 137 P HA 0.052 nan 4.420 nan 0.000 0.264 137 P C -1.976 175.321 177.300 -0.005 0.000 1.193 137 P CA -0.910 62.188 63.100 -0.004 0.000 0.763 137 P CB 0.264 31.962 31.700 -0.003 0.000 0.810 138 P HA -0.220 nan 4.420 nan 0.000 0.216 138 P C 1.558 178.856 177.300 -0.004 0.000 1.150 138 P CA 1.450 64.546 63.100 -0.007 0.000 0.837 138 P CB -0.224 31.473 31.700 -0.006 0.000 0.786 139 Q N -0.023 119.775 119.800 -0.003 0.000 2.182 139 Q HA -0.248 4.092 4.340 -0.000 0.000 0.213 139 Q C 1.767 177.767 176.000 -0.001 0.000 1.000 139 Q CA 1.859 57.661 55.803 -0.001 0.000 0.889 139 Q CB -0.739 27.999 28.738 -0.000 0.000 0.932 139 Q HN 0.601 nan 8.270 nan 0.000 0.415 140 Q N -0.458 119.341 119.800 -0.001 0.000 2.198 140 Q HA 0.210 4.550 4.340 -0.000 0.000 0.209 140 Q C -0.184 175.816 176.000 -0.001 0.000 0.848 140 Q CA -0.147 55.656 55.803 -0.000 0.000 0.974 140 Q CB 0.380 29.118 28.738 0.000 0.000 1.115 140 Q HN 0.251 nan 8.270 nan 0.000 0.494 141 Q N 1.569 121.367 119.800 -0.003 0.000 2.267 141 Q HA 0.319 4.659 4.340 -0.000 0.000 0.255 141 Q C -0.649 175.348 176.000 -0.006 0.000 0.923 141 Q CA -0.195 55.605 55.803 -0.005 0.000 0.925 141 Q CB 0.991 29.723 28.738 -0.011 0.000 1.195 141 Q HN 0.064 nan 8.270 nan 0.000 0.417 142 R N 3.355 123.854 120.500 -0.002 0.000 2.412 142 R HA 0.380 4.720 4.340 -0.000 0.000 0.304 142 R C -0.986 175.314 176.300 -0.000 0.000 1.066 142 R CA -0.423 55.675 56.100 -0.002 0.000 0.923 142 R CB 0.581 30.883 30.300 0.004 0.000 1.156 142 R HN 0.590 nan 8.270 nan 0.000 0.513 143 L N 3.623 124.836 121.223 -0.018 0.000 2.350 143 L HA 0.542 4.882 4.340 -0.000 0.000 0.275 143 L C 0.137 176.999 176.870 -0.013 0.000 1.099 143 L CA -0.452 54.376 54.840 -0.020 0.000 0.808 143 L CB 0.971 42.993 42.059 -0.062 0.000 1.149 143 L HN 0.413 nan 8.230 nan 0.000 0.442 144 I N 2.920 123.515 120.570 0.042 0.000 2.500 144 I HA 0.186 4.356 4.170 -0.000 0.000 0.286 144 I C -1.418 174.800 176.117 0.170 0.000 1.063 144 I CA -0.442 60.898 61.300 0.067 0.000 1.062 144 I CB 1.782 39.816 38.000 0.057 0.000 1.223 144 I HN 0.353 nan 8.210 nan 0.000 0.435 145 Y N 7.029 127.313 120.300 -0.028 0.000 2.369 145 Y HA 0.357 4.907 4.550 -0.000 0.000 0.337 145 Y C 0.511 176.445 175.900 0.057 0.000 0.961 145 Y CA -1.163 56.949 58.100 0.021 0.000 1.186 145 Y CB 1.060 39.512 38.460 -0.012 0.000 1.139 145 Y HN 0.690 nan 8.280 nan 0.000 0.494 146 S N 3.359 118.899 115.700 -0.266 0.000 3.267 146 S HA -0.165 4.305 4.470 -0.000 0.000 0.389 146 S C 1.147 175.683 174.600 -0.107 0.000 0.863 146 S CA 1.090 59.139 58.200 -0.251 0.000 1.354 146 S CB -1.954 60.994 63.200 -0.419 0.000 1.008 146 S HN 2.376 nan 8.310 nan 0.000 0.602 147 G N 2.185 110.952 108.800 -0.054 0.000 2.448 147 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.257 147 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.257 147 G C 0.242 175.150 174.900 0.014 0.000 0.997 147 G CA 1.040 46.127 45.100 -0.023 0.000 0.635 147 G HN 0.967 nan 8.290 nan 0.000 0.556 148 K N 1.532 121.957 120.400 0.043 0.000 2.249 148 K HA 0.290 4.610 4.320 -0.000 0.000 0.280 148 K C 0.622 177.269 176.600 0.079 0.000 1.033 148 K CA -0.138 56.216 56.287 0.110 0.000 0.946 148 K CB 1.052 33.697 32.500 0.242 0.000 1.005 148 K HN 0.748 nan 8.250 nan 0.000 0.469 149 Q N 2.830 122.674 119.800 0.074 0.000 2.398 149 Q HA 0.324 4.664 4.340 -0.000 0.000 0.251 149 Q C -0.440 175.561 176.000 0.001 0.000 0.999 149 Q CA -0.420 55.395 55.803 0.020 0.000 0.874 149 Q CB 0.605 29.357 28.738 0.024 0.000 1.215 149 Q HN 0.403 nan 8.270 nan 0.000 0.470 150 M N 3.307 122.795 119.600 -0.187 0.000 2.409 150 M HA -0.050 4.430 4.480 -0.000 0.000 0.376 150 M C 0.388 176.646 176.300 -0.070 0.000 1.631 150 M CA 0.428 55.497 55.300 -0.385 0.000 0.987 150 M CB -0.163 32.068 32.600 -0.615 0.000 2.090 150 M HN 0.628 nan 8.290 nan 0.000 0.474 151 N N 3.182 121.954 118.700 0.120 0.000 2.513 151 N HA -0.022 4.718 4.740 -0.000 0.000 0.268 151 N C 0.193 175.751 175.510 0.079 0.000 1.180 151 N CA -0.090 53.027 53.050 0.112 0.000 0.948 151 N CB 0.842 39.423 38.487 0.156 0.000 1.083 151 N HN 0.600 nan 8.380 nan 0.000 0.455 152 D N 2.310 122.736 120.400 0.045 0.000 2.158 152 D HA -0.178 4.461 4.640 -0.000 0.000 0.197 152 D C 0.812 177.139 176.300 0.045 0.000 0.995 152 D CA 1.510 55.529 54.000 0.031 0.000 0.846 152 D CB 0.311 41.124 40.800 0.020 0.000 0.941 152 D HN 0.628 nan 8.370 nan 0.000 0.456 153 E N 0.347 120.581 120.200 0.056 0.000 2.371 153 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 153 E C 0.523 177.165 176.600 0.069 0.000 1.012 153 E CA 0.341 56.772 56.400 0.052 0.000 0.860 153 E CB 0.276 30.000 29.700 0.040 0.000 0.811 153 E HN 0.192 nan 8.360 nan 0.000 0.502 154 K N -0.199 120.270 120.400 0.117 0.000 2.155 154 K HA 0.257 4.577 4.320 -0.000 0.000 0.237 154 K C 0.395 177.094 176.600 0.164 0.000 1.040 154 K CA 0.064 56.436 56.287 0.140 0.000 0.912 154 K CB 0.876 33.502 32.500 0.210 0.000 1.137 154 K HN 0.078 nan 8.250 nan 0.000 0.498 155 T N -3.211 111.435 114.554 0.153 0.000 2.940 155 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 155 T C 1.023 175.849 174.700 0.210 0.000 1.045 155 T CA -0.472 61.709 62.100 0.134 0.000 1.018 155 T CB 1.667 70.574 68.868 0.065 0.000 1.151 155 T HN 0.483 nan 8.240 nan 0.000 0.529 156 A N 0.748 123.646 122.820 0.130 0.000 1.986 156 A HA 0.144 4.464 4.320 -0.000 0.000 0.220 156 A C 2.540 180.202 177.584 0.130 0.000 1.171 156 A CA 2.102 54.209 52.037 0.117 0.000 0.640 156 A CB -1.532 17.479 19.000 0.019 0.000 0.811 156 A HN 1.309 nan 8.150 nan 0.000 0.451 157 A N 0.272 123.140 122.820 0.080 0.000 1.902 157 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 157 A C 1.624 179.220 177.584 0.021 0.000 1.181 157 A CA 1.859 53.922 52.037 0.044 0.000 0.623 157 A CB -0.647 18.366 19.000 0.021 0.000 0.818 157 A HN 0.472 nan 8.150 nan 0.000 0.443 158 D N -1.704 118.685 120.400 -0.017 0.000 2.309 158 D HA -0.101 4.539 4.640 -0.000 0.000 0.212 158 D C 0.652 176.736 176.300 -0.360 0.000 0.968 158 D CA 1.106 54.983 54.000 -0.205 0.000 0.882 158 D CB -0.251 40.363 40.800 -0.310 0.000 0.918 158 D HN 0.690 nan 8.370 nan 0.000 0.503 159 Y N -0.004 120.337 120.300 0.069 0.000 2.507 159 Y HA 0.245 4.795 4.550 -0.000 0.000 0.254 159 Y C -0.039 175.975 175.900 0.189 0.000 1.171 159 Y CA -0.460 57.724 58.100 0.140 0.000 1.238 159 Y CB 0.087 38.655 38.460 0.180 0.000 1.148 159 Y HN -0.272 nan 8.280 nan 0.000 0.525 160 K N 0.915 121.428 120.400 0.189 0.000 3.619 160 K HA -0.196 4.124 4.320 -0.000 0.000 0.275 160 K C -0.901 175.808 176.600 0.182 0.000 0.993 160 K CA 0.460 56.844 56.287 0.160 0.000 0.787 160 K CB -2.027 30.567 32.500 0.157 0.000 1.431 160 K HN 0.355 nan 8.250 nan 0.000 0.451 161 I N 2.103 122.704 120.570 0.051 0.000 2.354 161 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 161 I C 0.470 176.544 176.117 -0.072 0.000 0.989 161 I CA -0.886 60.335 61.300 -0.132 0.000 1.188 161 I CB 0.924 38.765 38.000 -0.265 0.000 1.342 161 I HN 0.141 nan 8.210 nan 0.000 0.457 162 L N 3.669 124.852 121.223 -0.068 0.000 2.257 162 L HA 0.546 4.886 4.340 -0.000 0.000 0.257 162 L C 1.606 178.450 176.870 -0.044 0.000 1.033 162 L CA -0.802 54.018 54.840 -0.032 0.000 0.835 162 L CB 1.263 43.326 42.059 0.006 0.000 1.398 162 L HN 0.672 nan 8.230 nan 0.000 0.429 163 G N 0.333 109.117 108.800 -0.027 0.000 2.728 163 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.224 163 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.224 163 G C 1.186 176.070 174.900 -0.027 0.000 1.123 163 G CA 1.449 46.533 45.100 -0.026 0.000 0.755 163 G HN 0.886 nan 8.290 nan 0.000 0.622 164 G N -0.350 108.443 108.800 -0.012 0.000 2.623 164 G HA2 0.241 4.201 3.960 -0.000 0.000 0.214 164 G HA3 0.241 4.201 3.960 -0.000 0.000 0.214 164 G C 0.925 175.822 174.900 -0.005 0.000 1.138 164 G CA 0.659 45.758 45.100 -0.002 0.000 0.794 164 G HN 0.446 nan 8.290 nan 0.000 0.535 165 S N -0.485 115.194 115.700 -0.035 0.000 2.561 165 S HA 0.196 4.666 4.470 -0.000 0.000 0.294 165 S C -0.092 174.456 174.600 -0.086 0.000 1.294 165 S CA 0.079 58.229 58.200 -0.083 0.000 1.055 165 S CB 1.417 64.401 63.200 -0.359 0.000 0.819 165 S HN 0.040 nan 8.310 nan 0.000 0.503 166 V N 5.489 125.409 119.914 0.010 0.000 2.380 166 V HA 0.310 4.430 4.120 -0.000 0.000 0.286 166 V C -0.148 175.943 176.094 -0.006 0.000 1.015 166 V CA -0.485 61.792 62.300 -0.038 0.000 0.834 166 V CB 0.824 32.635 31.823 -0.021 0.000 1.009 166 V HN 0.666 nan 8.190 nan 0.000 0.428 167 L N 4.424 125.585 121.223 -0.104 0.000 2.375 167 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 167 L C -0.337 176.451 176.870 -0.137 0.000 1.107 167 L CA -0.541 54.286 54.840 -0.021 0.000 0.806 167 L CB 0.792 42.805 42.059 -0.076 0.000 1.146 167 L HN 0.598 nan 8.230 nan 0.000 0.447 168 H N 1.875 120.970 119.070 0.041 0.000 2.469 168 H HA 0.466 5.022 4.556 -0.000 0.000 0.342 168 H C -0.653 174.677 175.328 0.004 0.000 1.115 168 H CA -0.501 55.560 56.048 0.020 0.000 1.204 168 H CB 1.712 31.489 29.762 0.025 0.000 1.492 168 H HN 0.379 nan 8.280 nan 0.000 0.499 169 L N 3.712 124.997 121.223 0.103 0.000 2.290 169 L HA 0.381 4.721 4.340 -0.000 0.000 0.284 169 L C -0.526 176.383 176.870 0.065 0.000 1.078 169 L CA -0.417 54.456 54.840 0.055 0.000 0.815 169 L CB 0.653 42.727 42.059 0.024 0.000 1.162 169 L HN 0.320 nan 8.230 nan 0.000 0.435 170 V N 4.349 124.289 119.914 0.043 0.000 3.040 170 V HA 0.611 4.730 4.120 -0.000 0.000 0.312 170 V C -0.811 175.292 176.094 0.016 0.000 1.115 170 V CA -0.658 61.660 62.300 0.030 0.000 0.998 170 V CB 2.823 34.661 31.823 0.025 0.000 1.042 170 V HN 0.404 nan 8.190 nan 0.000 0.433 171 L N 2.481 123.711 121.223 0.011 0.000 2.469 171 L HA 0.698 5.038 4.340 -0.000 0.000 0.256 171 L C -0.727 176.145 176.870 0.004 0.000 1.006 171 L CA -0.610 54.234 54.840 0.007 0.000 0.832 171 L CB 2.178 44.241 42.059 0.007 0.000 1.421 171 L HN 0.749 nan 8.230 nan 0.000 0.410 172 R N 1.771 122.273 120.500 0.003 0.000 2.561 172 R HA 0.834 5.174 4.340 -0.000 0.000 0.297 172 R C -1.750 174.551 176.300 0.002 0.000 0.969 172 R CA -0.551 55.550 56.100 0.002 0.000 0.879 172 R CB 1.370 31.672 30.300 0.002 0.000 1.178 172 R HN 0.539 nan 8.270 nan 0.000 0.445 173 L N 4.165 125.388 121.223 0.001 0.000 2.325 173 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 173 L C 1.211 178.081 176.870 0.001 0.000 1.023 173 L CA -0.487 54.354 54.840 0.001 0.000 0.811 173 L CB 1.828 43.888 42.059 0.001 0.000 1.249 173 L HN 0.656 nan 8.230 nan 0.000 0.431 174 R N 1.336 121.837 120.500 0.001 0.000 2.127 174 R HA 0.143 4.483 4.340 -0.000 0.000 0.217 174 R C 1.057 177.358 176.300 0.001 0.000 1.074 174 R CA 0.453 56.554 56.100 0.001 0.000 0.991 174 R CB -0.105 30.196 30.300 0.001 0.000 0.895 174 R HN 0.829 nan 8.270 nan 0.000 0.450 175 G N -0.095 108.705 108.800 0.001 0.000 2.653 175 G HA2 0.450 4.410 3.960 -0.000 0.000 0.265 175 G HA3 0.450 4.410 3.960 -0.000 0.000 0.265 175 G C -0.103 174.797 174.900 0.000 0.000 1.237 175 G CA 0.222 45.322 45.100 0.001 0.000 0.946 175 G HN 0.357 nan 8.290 nan 0.000 0.522 176 G N 0.000 108.800 108.800 0.000 0.000 5.446 176 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 176 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 176 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925