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 3dbr_1_I DATA FIRST_RESID 91 DATA SEQUENCE RRASVGSXGS 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 56.098 56.100 -0.003 0.000 0.921 91 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 92 R N -0.208 120.290 120.500 -0.002 0.000 2.808 92 R HA 0.777 5.117 4.340 -0.000 0.000 0.272 92 R C -1.000 175.298 176.300 -0.002 0.000 0.995 92 R CA -0.671 55.428 56.100 -0.002 0.000 0.917 92 R CB 2.057 32.355 30.300 -0.002 0.000 1.217 92 R HN 0.637 nan 8.270 nan 0.000 0.471 93 A N 0.985 123.804 122.820 -0.002 0.000 2.386 93 A HA 0.471 4.791 4.320 -0.000 0.000 0.246 93 A C -0.118 177.465 177.584 -0.002 0.000 1.089 93 A CA -0.040 51.995 52.037 -0.002 0.000 0.790 93 A CB 0.349 19.348 19.000 -0.002 0.000 1.042 93 A HN 0.751 nan 8.150 nan 0.000 0.497 94 S N -1.470 114.229 115.700 -0.002 0.000 2.607 94 S HA 0.671 5.140 4.470 -0.000 0.000 0.273 94 S C -1.200 173.398 174.600 -0.002 0.000 1.148 94 S CA -0.680 57.519 58.200 -0.002 0.000 0.833 94 S CB 1.368 64.566 63.200 -0.002 0.000 1.130 94 S HN 1.004 nan 8.310 nan 0.000 0.470 95 V N 1.235 121.148 119.914 -0.002 0.000 2.444 95 V HA 0.720 4.840 4.120 -0.000 0.000 0.294 95 V C 0.935 177.028 176.094 -0.002 0.000 1.022 95 V CA 0.157 62.456 62.300 -0.002 0.000 0.850 95 V CB 0.590 32.412 31.823 -0.002 0.000 0.992 95 V HN 1.795 nan 8.190 nan 0.000 0.426 96 G N 3.775 112.573 108.800 -0.002 0.000 2.369 96 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.286 96 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.286 96 G C 0.265 175.163 174.900 -0.003 0.000 0.938 96 G CA 0.887 45.986 45.100 -0.003 0.000 1.271 96 G HN 1.138 nan 8.290 nan 0.000 0.488 100 S N 0.587 116.282 115.700 -0.009 0.000 2.549 100 S HA 0.878 5.348 4.470 -0.000 0.000 0.280 100 S C -0.270 174.322 174.600 -0.013 0.000 1.109 100 S CA -0.714 57.479 58.200 -0.011 0.000 0.905 100 S CB 2.243 65.436 63.200 -0.010 0.000 1.081 100 S HN 0.827 nan 8.310 nan 0.000 0.477 101 M N 2.713 122.303 119.600 -0.017 0.000 2.622 101 M HA 0.691 5.171 4.480 -0.000 0.000 0.276 101 M C -2.243 174.042 176.300 -0.025 0.000 1.265 101 M CA -1.058 54.230 55.300 -0.019 0.000 0.850 101 M CB 1.895 34.482 32.600 -0.022 0.000 1.720 101 M HN 0.716 nan 8.290 nan 0.000 0.465 102 L N 2.899 124.107 121.223 -0.025 0.000 2.342 102 L HA 0.760 5.100 4.340 -0.000 0.000 0.276 102 L C -1.147 175.701 176.870 -0.037 0.000 0.997 102 L CA -0.762 54.060 54.840 -0.030 0.000 0.838 102 L CB 1.386 43.432 42.059 -0.022 0.000 1.224 102 L HN 0.943 nan 8.230 nan 0.000 0.416 103 I N 0.809 121.349 120.570 -0.051 0.000 3.076 103 I HA 0.644 4.814 4.170 -0.000 0.000 0.313 103 I C -0.800 175.279 176.117 -0.063 0.000 1.053 103 I CA -0.987 60.273 61.300 -0.066 0.000 1.048 103 I CB 1.891 39.829 38.000 -0.103 0.000 1.264 103 I HN 0.647 nan 8.210 nan 0.000 0.498 104 K N 2.264 122.621 120.400 -0.072 0.000 2.324 104 K HA 0.658 4.978 4.320 -0.000 0.000 0.253 104 K C -1.386 175.150 176.600 -0.107 0.000 0.932 104 K CA -0.835 55.408 56.287 -0.073 0.000 0.799 104 K CB 2.844 35.309 32.500 -0.058 0.000 1.154 104 K HN 0.500 nan 8.250 nan 0.000 0.425 105 V N 2.587 122.441 119.914 -0.099 0.000 2.540 105 V HA 0.384 4.504 4.120 -0.000 0.000 0.302 105 V C -1.300 174.732 176.094 -0.102 0.000 1.035 105 V CA -0.731 61.497 62.300 -0.120 0.000 0.873 105 V CB 1.425 33.198 31.823 -0.084 0.000 0.992 105 V HN 0.639 nan 8.190 nan 0.000 0.428 106 K N 4.383 124.700 120.400 -0.139 0.000 2.201 106 K HA 0.428 4.748 4.320 -0.000 0.000 0.278 106 K C 0.080 176.690 176.600 0.017 0.000 1.027 106 K CA -0.408 55.854 56.287 -0.042 0.000 0.909 106 K CB 1.545 34.059 32.500 0.023 0.000 1.062 106 K HN 0.758 nan 8.250 nan 0.000 0.465 107 T N 1.981 116.546 114.554 0.019 0.000 2.802 107 T HA -0.008 4.342 4.350 -0.000 0.000 0.305 107 T C 1.088 175.812 174.700 0.039 0.000 1.053 107 T CA -0.378 61.735 62.100 0.022 0.000 1.058 107 T CB 0.363 69.239 68.868 0.012 0.000 0.988 107 T HN 0.348 nan 8.240 nan 0.000 0.539 108 L N 2.804 124.045 121.223 0.030 0.000 2.675 108 L HA 0.113 4.453 4.340 -0.000 0.000 0.238 108 L C 1.928 178.812 176.870 0.024 0.000 1.155 108 L CA 1.423 56.281 54.840 0.030 0.000 0.881 108 L CB -1.047 41.024 42.059 0.020 0.000 1.008 108 L HN 0.888 nan 8.230 nan 0.000 0.443 109 T N -5.405 109.163 114.554 0.023 0.000 3.091 109 T HA 0.429 4.779 4.350 -0.000 0.000 0.277 109 T C 1.242 175.956 174.700 0.023 0.000 0.996 109 T CA 0.272 62.383 62.100 0.018 0.000 0.897 109 T CB 0.321 69.197 68.868 0.012 0.000 1.109 109 T HN 0.384 nan 8.240 nan 0.000 0.534 110 G N 1.745 110.566 108.800 0.035 0.000 2.195 110 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 110 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 110 G C 0.019 174.939 174.900 0.033 0.000 0.984 110 G CA 0.261 45.387 45.100 0.043 0.000 0.633 110 G HN 0.851 nan 8.290 nan 0.000 0.525 111 K N 1.030 121.443 120.400 0.022 0.000 2.276 111 K HA 0.408 4.728 4.320 -0.000 0.000 0.259 111 K C -0.102 176.502 176.600 0.007 0.000 1.001 111 K CA 0.146 56.440 56.287 0.012 0.000 0.927 111 K CB 0.381 32.885 32.500 0.007 0.000 0.969 111 K HN 0.323 nan 8.250 nan 0.000 0.490 112 E N 4.010 124.210 120.200 -0.001 0.000 2.224 112 E HA 0.314 4.664 4.350 -0.000 0.000 0.265 112 E C -1.030 175.560 176.600 -0.017 0.000 0.878 112 E CA -0.789 55.603 56.400 -0.013 0.000 0.759 112 E CB 0.965 30.658 29.700 -0.012 0.000 1.164 112 E HN 0.577 nan 8.360 nan 0.000 0.414 113 I N 0.467 121.022 120.570 -0.025 0.000 2.646 113 I HA 0.612 4.782 4.170 -0.000 0.000 0.299 113 I C -0.842 175.256 176.117 -0.032 0.000 1.036 113 I CA -0.860 60.426 61.300 -0.024 0.000 1.074 113 I CB 2.110 40.098 38.000 -0.021 0.000 1.258 113 I HN 0.460 nan 8.210 nan 0.000 0.430 114 E N 6.103 126.287 120.200 -0.027 0.000 2.171 114 E HA 0.657 5.007 4.350 -0.000 0.000 0.271 114 E C -1.254 175.328 176.600 -0.029 0.000 0.916 114 E CA -0.904 55.477 56.400 -0.030 0.000 0.774 114 E CB 2.112 31.798 29.700 -0.024 0.000 1.128 114 E HN 0.716 nan 8.360 nan 0.000 0.403 115 I N 0.186 120.736 120.570 -0.034 0.000 2.828 115 I HA 0.550 4.720 4.170 -0.000 0.000 0.302 115 I C -0.911 175.188 176.117 -0.032 0.000 1.101 115 I CA -1.086 60.196 61.300 -0.030 0.000 1.031 115 I CB 2.209 40.190 38.000 -0.032 0.000 1.231 115 I HN 0.240 nan 8.210 nan 0.000 0.427 116 D N 5.859 126.244 120.400 -0.025 0.000 2.225 116 D HA 0.642 5.282 4.640 -0.000 0.000 0.248 116 D C -0.300 175.986 176.300 -0.024 0.000 1.096 116 D CA 0.191 54.177 54.000 -0.024 0.000 0.863 116 D CB 2.432 43.221 40.800 -0.018 0.000 1.156 116 D HN 0.449 nan 8.370 nan 0.000 0.450 117 I N 0.525 121.078 120.570 -0.027 0.000 3.095 117 I HA 0.241 4.411 4.170 -0.000 0.000 0.310 117 I C -0.413 175.691 176.117 -0.022 0.000 1.196 117 I CA -1.010 60.275 61.300 -0.026 0.000 0.985 117 I CB 2.624 40.603 38.000 -0.036 0.000 1.250 117 I HN 0.252 nan 8.210 nan 0.000 0.446 118 E N 2.724 122.914 120.200 -0.017 0.000 2.218 118 E HA 0.397 4.747 4.350 -0.000 0.000 0.263 118 E C -2.607 173.986 176.600 -0.011 0.000 0.879 118 E CA -1.782 54.610 56.400 -0.013 0.000 0.762 118 E CB 2.069 31.764 29.700 -0.010 0.000 1.166 118 E HN 0.159 nan 8.360 nan 0.000 0.415 119 P HA -0.309 nan 4.420 nan 0.000 0.225 119 P C 1.115 178.412 177.300 -0.004 0.000 1.154 119 P CA 1.862 64.957 63.100 -0.008 0.000 0.885 119 P CB 0.106 31.801 31.700 -0.007 0.000 0.785 120 T N -1.507 113.044 114.554 -0.005 0.000 3.380 120 T HA 0.018 4.368 4.350 -0.000 0.000 0.250 120 T C 0.131 174.831 174.700 -0.000 0.000 1.082 120 T CA -0.159 61.940 62.100 -0.003 0.000 0.968 120 T CB -1.039 67.827 68.868 -0.004 0.000 1.027 120 T HN -0.099 nan 8.240 nan 0.000 0.575 121 D N 2.052 122.453 120.400 0.001 0.000 2.198 121 D HA 0.293 4.933 4.640 -0.000 0.000 0.245 121 D C 0.006 176.315 176.300 0.015 0.000 1.079 121 D CA -0.256 53.747 54.000 0.004 0.000 0.854 121 D CB 1.317 42.115 40.800 -0.003 0.000 1.148 121 D HN 0.317 nan 8.370 nan 0.000 0.456 122 K N 1.146 121.556 120.400 0.017 0.000 2.295 122 K HA 0.113 4.433 4.320 -0.000 0.000 0.270 122 K C 1.289 177.910 176.600 0.035 0.000 1.011 122 K CA -0.639 55.667 56.287 0.031 0.000 0.953 122 K CB 1.339 33.853 32.500 0.024 0.000 0.956 122 K HN 0.116 nan 8.250 nan 0.000 0.477 123 V N 2.187 122.138 119.914 0.061 0.000 2.278 123 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 123 V C 2.345 178.450 176.094 0.018 0.000 1.062 123 V CA 2.244 64.570 62.300 0.043 0.000 1.038 123 V CB -0.653 31.211 31.823 0.067 0.000 0.646 123 V HN 0.954 nan 8.190 nan 0.000 0.447 124 E N 0.167 120.381 120.200 0.024 0.000 2.253 124 E HA -0.331 4.019 4.350 -0.000 0.000 0.202 124 E C 2.324 178.928 176.600 0.006 0.000 1.014 124 E CA 1.956 58.364 56.400 0.014 0.000 0.823 124 E CB -0.129 29.581 29.700 0.017 0.000 0.736 124 E HN 0.560 nan 8.360 nan 0.000 0.478 125 R N -0.142 120.361 120.500 0.005 0.000 2.254 125 R HA 0.129 4.469 4.340 -0.000 0.000 0.195 125 R C 2.281 178.576 176.300 -0.008 0.000 0.957 125 R CA 0.152 56.252 56.100 -0.001 0.000 1.024 125 R CB 0.157 30.456 30.300 -0.001 0.000 0.952 125 R HN 0.255 nan 8.270 nan 0.000 0.484 126 I N 0.653 121.217 120.570 -0.011 0.000 2.394 126 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 126 I C 1.706 177.810 176.117 -0.022 0.000 1.136 126 I CA 1.283 62.569 61.300 -0.023 0.000 1.425 126 I CB -0.107 37.871 38.000 -0.036 0.000 1.079 126 I HN 0.099 nan 8.210 nan 0.000 0.425 127 K N 0.637 121.027 120.400 -0.016 0.000 2.217 127 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 127 K C 1.920 178.514 176.600 -0.010 0.000 1.051 127 K CA 0.850 57.129 56.287 -0.013 0.000 0.952 127 K CB 0.031 32.526 32.500 -0.009 0.000 0.736 127 K HN 0.330 nan 8.250 nan 0.000 0.453 128 E N 0.362 120.557 120.200 -0.008 0.000 2.072 128 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 128 E C 1.967 178.562 176.600 -0.009 0.000 0.982 128 E CA 0.645 57.041 56.400 -0.007 0.000 0.803 128 E CB 0.190 29.887 29.700 -0.005 0.000 0.755 128 E HN 0.161 nan 8.360 nan 0.000 0.453 129 R N 0.489 120.982 120.500 -0.012 0.000 2.115 129 R HA -0.068 4.272 4.340 -0.000 0.000 0.230 129 R C 2.316 178.607 176.300 -0.015 0.000 1.111 129 R CA 0.604 56.695 56.100 -0.014 0.000 0.976 129 R CB -0.588 29.701 30.300 -0.019 0.000 0.870 129 R HN 0.122 nan 8.270 nan 0.000 0.445 130 V N 1.053 120.957 119.914 -0.017 0.000 2.379 130 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 130 V C 2.431 178.519 176.094 -0.011 0.000 1.044 130 V CA 1.742 64.032 62.300 -0.016 0.000 1.036 130 V CB -0.410 31.402 31.823 -0.018 0.000 0.664 130 V HN 0.364 nan 8.190 nan 0.000 0.453 131 E N 0.273 120.468 120.200 -0.009 0.000 2.107 131 E HA -0.266 4.084 4.350 -0.000 0.000 0.191 131 E C 2.235 178.831 176.600 -0.006 0.000 0.982 131 E CA 1.220 57.616 56.400 -0.006 0.000 0.809 131 E CB -0.065 29.632 29.700 -0.005 0.000 0.756 131 E HN 0.722 nan 8.360 nan 0.000 0.459 132 E N 0.454 120.650 120.200 -0.007 0.000 2.160 132 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 132 E C 1.758 178.354 176.600 -0.007 0.000 0.991 132 E CA 1.195 57.591 56.400 -0.007 0.000 0.810 132 E CB 0.194 29.890 29.700 -0.007 0.000 0.742 132 E HN 0.142 nan 8.360 nan 0.000 0.466 133 K N -0.455 119.940 120.400 -0.008 0.000 2.108 133 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 133 K C 1.770 178.366 176.600 -0.007 0.000 1.036 133 K CA 0.612 56.894 56.287 -0.008 0.000 0.965 133 K CB 0.255 32.749 32.500 -0.011 0.000 0.804 133 K HN -0.017 nan 8.250 nan 0.000 0.454 134 E N -0.179 120.017 120.200 -0.007 0.000 2.474 134 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 134 E C 0.751 177.349 176.600 -0.003 0.000 1.039 134 E CA 0.328 56.725 56.400 -0.005 0.000 0.881 134 E CB 0.896 30.593 29.700 -0.005 0.000 0.970 134 E HN 0.554 nan 8.360 nan 0.000 0.486 135 G N 1.990 110.788 108.800 -0.004 0.000 2.155 135 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 135 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 135 G C 0.371 175.270 174.900 -0.002 0.000 0.983 135 G CA 0.261 45.360 45.100 -0.003 0.000 0.676 135 G HN 0.302 nan 8.290 nan 0.000 0.528 136 I N 1.820 122.388 120.570 -0.002 0.000 2.379 136 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 136 I C -1.856 174.260 176.117 -0.002 0.000 1.063 136 I CA -2.094 59.205 61.300 -0.002 0.000 1.351 136 I CB 1.081 39.080 38.000 -0.002 0.000 1.410 136 I HN -0.130 nan 8.210 nan 0.000 0.505 137 P HA 0.065 nan 4.420 nan 0.000 0.263 137 P C -2.050 175.250 177.300 -0.000 0.000 1.195 137 P CA -0.938 62.161 63.100 -0.000 0.000 0.762 137 P CB 0.227 31.927 31.700 0.000 0.000 0.799 138 P HA -0.221 nan 4.420 nan 0.000 0.220 138 P C 1.360 178.660 177.300 0.001 0.000 1.144 138 P CA 1.399 64.499 63.100 -0.001 0.000 0.800 138 P CB -0.194 31.505 31.700 -0.001 0.000 0.772 139 Q N 0.282 120.083 119.800 0.002 0.000 2.096 139 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 139 Q C 1.856 177.857 176.000 0.003 0.000 0.982 139 Q CA 1.471 57.276 55.803 0.003 0.000 0.850 139 Q CB -1.132 27.607 28.738 0.003 0.000 0.901 139 Q HN 0.569 nan 8.270 nan 0.000 0.422 140 Q N 0.511 120.313 119.800 0.002 0.000 2.360 140 Q HA 0.113 4.453 4.340 -0.000 0.000 0.202 140 Q C -0.032 175.970 176.000 0.002 0.000 0.915 140 Q CA -0.045 55.760 55.803 0.003 0.000 0.943 140 Q CB 0.122 28.862 28.738 0.003 0.000 1.064 140 Q HN 0.374 nan 8.270 nan 0.000 0.511 141 Q N 1.679 121.480 119.800 0.001 0.000 2.288 141 Q HA 0.268 4.608 4.340 -0.000 0.000 0.258 141 Q C -0.621 175.379 176.000 -0.001 0.000 0.957 141 Q CA -0.116 55.686 55.803 -0.000 0.000 0.919 141 Q CB 0.865 29.601 28.738 -0.004 0.000 1.185 141 Q HN 0.023 nan 8.270 nan 0.000 0.408 142 R N 3.313 123.814 120.500 0.001 0.000 2.412 142 R HA 0.387 4.727 4.340 -0.000 0.000 0.304 142 R C -0.914 175.386 176.300 0.000 0.000 1.066 142 R CA -0.414 55.686 56.100 -0.000 0.000 0.923 142 R CB 0.501 30.803 30.300 0.004 0.000 1.156 142 R HN 0.597 nan 8.270 nan 0.000 0.513 143 L N 3.680 124.893 121.223 -0.016 0.000 2.326 143 L HA 0.469 4.809 4.340 -0.000 0.000 0.278 143 L C 0.012 176.868 176.870 -0.023 0.000 1.092 143 L CA -0.674 54.154 54.840 -0.020 0.000 0.810 143 L CB 0.872 42.899 42.059 -0.053 0.000 1.153 143 L HN 0.326 nan 8.230 nan 0.000 0.439 144 I N 3.411 123.998 120.570 0.029 0.000 2.447 144 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 144 I C -1.135 175.056 176.117 0.124 0.000 1.023 144 I CA -0.211 61.113 61.300 0.040 0.000 1.083 144 I CB 1.565 39.594 38.000 0.049 0.000 1.245 144 I HN 0.278 nan 8.210 nan 0.000 0.434 145 Y N 6.959 127.208 120.300 -0.086 0.000 2.338 145 Y HA 0.429 4.979 4.550 0.000 0.000 0.328 145 Y C 0.276 176.173 175.900 -0.005 0.000 0.965 145 Y CA -1.218 56.854 58.100 -0.047 0.000 1.208 145 Y CB 1.266 39.660 38.460 -0.110 0.000 1.132 145 Y HN 0.694 nan 8.280 nan 0.000 0.469 146 S N 3.241 118.721 115.700 -0.367 0.000 3.267 146 S HA -0.168 4.302 4.470 -0.000 0.000 0.389 146 S C 1.180 175.698 174.600 -0.137 0.000 0.863 146 S CA 1.098 59.115 58.200 -0.305 0.000 1.354 146 S CB -1.982 60.933 63.200 -0.475 0.000 1.008 146 S HN 2.402 nan 8.310 nan 0.000 0.602 147 G N 2.462 111.217 108.800 -0.075 0.000 2.448 147 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.257 147 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.257 147 G C 0.181 175.074 174.900 -0.011 0.000 0.997 147 G CA 1.191 46.268 45.100 -0.038 0.000 0.635 147 G HN 0.990 nan 8.290 nan 0.000 0.556 148 K N 1.205 121.605 120.400 -0.000 0.000 2.172 148 K HA 0.388 4.708 4.320 -0.000 0.000 0.276 148 K C 0.463 177.052 176.600 -0.017 0.000 1.013 148 K CA -0.328 55.982 56.287 0.038 0.000 0.913 148 K CB 0.940 33.524 32.500 0.140 0.000 1.055 148 K HN 0.617 nan 8.250 nan 0.000 0.461 149 Q N 2.995 122.792 119.800 -0.006 0.000 2.331 149 Q HA 0.291 4.631 4.340 -0.000 0.000 0.257 149 Q C -0.576 175.373 176.000 -0.086 0.000 0.957 149 Q CA -0.503 55.272 55.803 -0.046 0.000 0.923 149 Q CB 0.856 29.589 28.738 -0.009 0.000 1.212 149 Q HN 0.429 nan 8.270 nan 0.000 0.443 150 M N 3.478 122.921 119.600 -0.261 0.000 2.338 150 M HA -0.024 4.456 4.480 -0.000 0.000 0.360 150 M C 0.327 176.617 176.300 -0.018 0.000 1.547 150 M CA 0.344 55.422 55.300 -0.369 0.000 1.001 150 M CB -0.034 32.284 32.600 -0.469 0.000 2.008 150 M HN 0.651 nan 8.290 nan 0.000 0.464 151 N N 3.232 122.043 118.700 0.185 0.000 2.520 151 N HA -0.006 4.734 4.740 -0.000 0.000 0.273 151 N C 0.127 175.712 175.510 0.124 0.000 1.155 151 N CA -0.094 53.045 53.050 0.149 0.000 0.967 151 N CB 0.863 39.454 38.487 0.173 0.000 1.092 151 N HN 0.627 nan 8.380 nan 0.000 0.457 152 D N 2.346 122.787 120.400 0.070 0.000 2.149 152 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 152 D C 0.857 177.191 176.300 0.057 0.000 0.990 152 D CA 1.434 55.466 54.000 0.052 0.000 0.839 152 D CB 0.327 41.147 40.800 0.032 0.000 0.948 152 D HN 0.632 nan 8.370 nan 0.000 0.460 153 E N 0.711 120.946 120.200 0.057 0.000 2.208 153 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 153 E C 0.567 177.195 176.600 0.045 0.000 0.988 153 E CA 0.562 56.987 56.400 0.043 0.000 0.828 153 E CB 0.208 29.927 29.700 0.032 0.000 0.763 153 E HN 0.195 nan 8.360 nan 0.000 0.478 154 K N -0.033 120.411 120.400 0.073 0.000 2.117 154 K HA 0.196 4.516 4.320 -0.000 0.000 0.240 154 K C 0.458 177.103 176.600 0.076 0.000 1.031 154 K CA 0.154 56.470 56.287 0.048 0.000 0.909 154 K CB 0.790 33.293 32.500 0.004 0.000 1.097 154 K HN 0.110 nan 8.250 nan 0.000 0.492 155 T N -2.838 111.735 114.554 0.031 0.000 2.923 155 T HA 0.367 4.717 4.350 -0.000 0.000 0.281 155 T C 1.063 175.826 174.700 0.105 0.000 0.995 155 T CA -0.520 61.609 62.100 0.048 0.000 0.985 155 T CB 1.506 70.379 68.868 0.008 0.000 1.114 155 T HN 0.501 nan 8.240 nan 0.000 0.548 156 A N 0.067 122.935 122.820 0.080 0.000 2.066 156 A HA 0.337 4.657 4.320 -0.000 0.000 0.218 156 A C 2.435 180.058 177.584 0.065 0.000 1.157 156 A CA 1.335 53.422 52.037 0.083 0.000 0.670 156 A CB -1.366 17.637 19.000 0.005 0.000 0.804 156 A HN 1.129 nan 8.150 nan 0.000 0.453 157 A N 0.353 123.188 122.820 0.026 0.000 1.872 157 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 157 A C 1.507 179.079 177.584 -0.019 0.000 1.187 157 A CA 1.459 53.499 52.037 0.005 0.000 0.614 157 A CB -0.549 18.445 19.000 -0.010 0.000 0.826 157 A HN 0.369 nan 8.150 nan 0.000 0.442 158 D N -1.522 118.823 120.400 -0.092 0.000 2.417 158 D HA -0.133 4.507 4.640 -0.000 0.000 0.225 158 D C 0.243 176.284 176.300 -0.432 0.000 0.983 158 D CA 1.148 54.992 54.000 -0.260 0.000 0.949 158 D CB -0.300 40.286 40.800 -0.357 0.000 0.879 158 D HN 0.733 nan 8.370 nan 0.000 0.520 159 Y N -0.622 119.708 120.300 0.051 0.000 2.626 159 Y HA 0.170 4.720 4.550 -0.000 0.000 0.248 159 Y C 0.143 176.141 175.900 0.164 0.000 1.147 159 Y CA -0.574 57.597 58.100 0.119 0.000 1.219 159 Y CB 0.552 39.091 38.460 0.133 0.000 1.279 159 Y HN -0.273 nan 8.280 nan 0.000 0.541 160 K N 1.155 121.661 120.400 0.176 0.000 3.393 160 K HA -0.199 4.121 4.320 -0.000 0.000 0.272 160 K C -0.730 175.954 176.600 0.141 0.000 1.004 160 K CA 0.478 56.852 56.287 0.144 0.000 0.764 160 K CB -1.821 30.774 32.500 0.160 0.000 1.373 160 K HN 0.378 nan 8.250 nan 0.000 0.458 161 I N 1.964 122.536 120.570 0.005 0.000 2.342 161 I HA 0.296 4.465 4.170 -0.000 0.000 0.291 161 I C 0.696 176.766 176.117 -0.079 0.000 1.010 161 I CA -0.531 60.661 61.300 -0.179 0.000 1.308 161 I CB 0.632 38.468 38.000 -0.275 0.000 1.400 161 I HN 0.160 nan 8.210 nan 0.000 0.488 162 L N 3.909 125.094 121.223 -0.063 0.000 2.250 162 L HA 0.557 4.897 4.340 -0.000 0.000 0.252 162 L C 1.571 178.424 176.870 -0.030 0.000 1.054 162 L CA -0.744 54.082 54.840 -0.023 0.000 0.856 162 L CB 0.931 42.999 42.059 0.016 0.000 1.443 162 L HN 0.665 nan 8.230 nan 0.000 0.427 163 G N 0.450 109.241 108.800 -0.014 0.000 2.864 163 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.250 163 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.250 163 G C 1.055 175.945 174.900 -0.017 0.000 1.154 163 G CA 1.344 46.436 45.100 -0.014 0.000 0.755 163 G HN 0.875 nan 8.290 nan 0.000 0.697 164 G N -0.224 108.575 108.800 -0.002 0.000 3.088 164 G HA2 0.352 4.312 3.960 -0.000 0.000 0.212 164 G HA3 0.352 4.312 3.960 -0.000 0.000 0.212 164 G C 0.696 175.600 174.900 0.006 0.000 1.173 164 G CA 0.720 45.820 45.100 0.001 0.000 0.779 164 G HN 0.513 nan 8.290 nan 0.000 0.540 165 S N -0.259 115.437 115.700 -0.007 0.000 2.642 165 S HA 0.115 4.585 4.470 -0.000 0.000 0.308 165 S C 0.161 174.744 174.600 -0.029 0.000 1.255 165 S CA 0.105 58.301 58.200 -0.006 0.000 1.057 165 S CB 1.301 64.362 63.200 -0.231 0.000 0.785 165 S HN 0.048 nan 8.310 nan 0.000 0.500 166 V N 6.227 126.182 119.914 0.069 0.000 2.326 166 V HA 0.302 4.422 4.120 -0.000 0.000 0.281 166 V C 0.031 176.086 176.094 -0.064 0.000 1.015 166 V CA -0.499 61.772 62.300 -0.049 0.000 0.823 166 V CB 0.643 32.428 31.823 -0.064 0.000 1.009 166 V HN 0.662 nan 8.190 nan 0.000 0.436 167 L N 4.537 125.676 121.223 -0.140 0.000 2.375 167 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 167 L C -0.382 176.338 176.870 -0.250 0.000 1.107 167 L CA -0.595 54.197 54.840 -0.079 0.000 0.806 167 L CB 0.703 42.706 42.059 -0.093 0.000 1.146 167 L HN 0.597 nan 8.230 nan 0.000 0.447 168 H N 1.793 120.886 119.070 0.040 0.000 2.505 168 H HA 0.435 4.991 4.556 -0.000 0.000 0.338 168 H C -0.695 174.634 175.328 0.001 0.000 1.057 168 H CA -0.509 55.549 56.048 0.017 0.000 1.202 168 H CB 1.735 31.506 29.762 0.016 0.000 1.466 168 H HN 0.390 nan 8.280 nan 0.000 0.499 169 L N 3.925 125.210 121.223 0.104 0.000 2.361 169 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 169 L C -0.169 176.737 176.870 0.061 0.000 1.113 169 L CA -0.061 54.812 54.840 0.055 0.000 0.849 169 L CB 0.471 42.548 42.059 0.030 0.000 1.155 169 L HN 0.367 nan 8.230 nan 0.000 0.452 170 V N 4.498 124.436 119.914 0.040 0.000 3.182 170 V HA 0.683 4.803 4.120 -0.000 0.000 0.311 170 V C -1.026 175.076 176.094 0.013 0.000 1.221 170 V CA -0.657 61.659 62.300 0.025 0.000 1.060 170 V CB 2.647 34.481 31.823 0.019 0.000 1.164 170 V HN 0.507 nan 8.190 nan 0.000 0.466 171 L N 1.471 122.698 121.223 0.006 0.000 2.724 171 L HA 0.609 4.949 4.340 -0.000 0.000 0.258 171 L C -0.894 175.976 176.870 0.001 0.000 0.967 171 L CA -0.347 54.495 54.840 0.004 0.000 0.891 171 L CB 2.018 44.080 42.059 0.005 0.000 1.456 171 L HN 0.737 nan 8.230 nan 0.000 0.416 172 R N 1.866 122.367 120.500 0.001 0.000 2.740 172 R HA 0.938 5.278 4.340 -0.000 0.000 0.282 172 R C -1.740 174.560 176.300 0.000 0.000 0.969 172 R CA -0.557 55.542 56.100 -0.000 0.000 0.918 172 R CB 1.528 31.828 30.300 0.000 0.000 1.175 172 R HN 0.587 nan 8.270 nan 0.000 0.464 173 L N 3.131 124.354 121.223 -0.001 0.000 2.362 173 L HA 0.551 4.891 4.340 -0.000 0.000 0.271 173 L C 1.044 177.914 176.870 -0.000 0.000 1.002 173 L CA -0.664 54.176 54.840 -0.000 0.000 0.818 173 L CB 2.087 44.145 42.059 -0.001 0.000 1.298 173 L HN 0.661 nan 8.230 nan 0.000 0.420 174 R N 1.565 122.065 120.500 0.000 0.000 2.056 174 R HA 0.117 4.457 4.340 -0.000 0.000 0.227 174 R C 1.073 177.373 176.300 -0.000 0.000 1.149 174 R CA 0.807 56.908 56.100 0.000 0.000 0.937 174 R CB -0.401 29.899 30.300 0.001 0.000 0.835 174 R HN 0.821 nan 8.270 nan 0.000 0.430 175 G N -0.507 108.293 108.800 -0.000 0.000 2.716 175 G HA2 0.383 4.343 3.960 -0.000 0.000 0.251 175 G HA3 0.383 4.343 3.960 -0.000 0.000 0.251 175 G C -0.144 174.755 174.900 -0.001 0.000 1.224 175 G CA 0.150 45.250 45.100 -0.000 0.000 0.891 175 G HN 0.435 nan 8.290 nan 0.000 0.561 176 G N 0.000 108.800 108.800 -0.001 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 45.099 45.100 -0.001 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925