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 3dbl_1_J DATA FIRST_RESID 101 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ QRLIYSGKQM DATA SEQUENCE NDEKTAADYK ILGGSVLHLV LQLRGG 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 101 M HA 0.000 nan 4.480 nan 0.000 0.000 101 M C 0.000 176.288 176.300 -0.020 0.000 0.000 101 M CA 0.000 55.291 55.300 -0.016 0.000 0.000 101 M CB 0.000 32.589 32.600 -0.019 0.000 0.000 102 L N 6.603 127.814 121.223 -0.019 0.000 2.321 102 L HA 0.624 4.964 4.340 0.000 0.000 0.272 102 L C -0.861 175.992 176.870 -0.028 0.000 1.050 102 L CA -0.242 54.585 54.840 -0.022 0.000 0.893 102 L CB 0.418 42.468 42.059 -0.015 0.000 1.272 102 L HN 0.558 nan 8.230 nan 0.000 0.435 103 I N 1.634 122.180 120.570 -0.041 0.000 2.822 103 I HA 0.686 4.856 4.170 0.000 0.000 0.312 103 I C -0.850 175.234 176.117 -0.055 0.000 1.011 103 I CA -0.807 60.460 61.300 -0.055 0.000 1.105 103 I CB 1.793 39.741 38.000 -0.087 0.000 1.291 103 I HN 0.593 nan 8.210 nan 0.000 0.474 104 K N 3.176 123.538 120.400 -0.064 0.000 2.427 104 K HA 0.692 5.012 4.320 0.000 0.000 0.252 104 K C -1.671 174.869 176.600 -0.099 0.000 0.931 104 K CA -0.884 55.362 56.287 -0.068 0.000 0.793 104 K CB 2.648 35.116 32.500 -0.054 0.000 1.211 104 K HN 0.531 nan 8.250 nan 0.000 0.426 105 V N 2.530 122.385 119.914 -0.098 0.000 2.448 105 V HA 0.359 4.479 4.120 0.000 0.000 0.295 105 V C -1.039 174.982 176.094 -0.121 0.000 1.025 105 V CA -0.687 61.541 62.300 -0.121 0.000 0.859 105 V CB 1.411 33.183 31.823 -0.086 0.000 0.988 105 V HN 0.795 nan 8.190 nan 0.000 0.431 106 K N 4.208 124.494 120.400 -0.189 0.000 2.258 106 K HA 0.374 4.694 4.320 0.000 0.000 0.284 106 K C 0.147 176.720 176.600 -0.044 0.000 1.051 106 K CA -0.119 56.092 56.287 -0.127 0.000 0.923 106 K CB 1.409 33.797 32.500 -0.187 0.000 1.046 106 K HN 0.871 nan 8.250 nan 0.000 0.474 107 T N 2.029 116.573 114.554 -0.017 0.000 2.788 107 T HA 0.079 4.429 4.350 0.000 0.000 0.280 107 T C 1.455 176.169 174.700 0.024 0.000 0.984 107 T CA -0.742 61.359 62.100 0.003 0.000 0.972 107 T CB 0.467 69.334 68.868 -0.003 0.000 1.039 107 T HN 0.354 nan 8.240 nan 0.000 0.530 108 L N 2.463 123.699 121.223 0.023 0.000 2.447 108 L HA -0.018 4.322 4.340 0.000 0.000 0.225 108 L C 2.491 179.374 176.870 0.023 0.000 1.148 108 L CA 2.170 57.026 54.840 0.026 0.000 0.808 108 L CB -1.602 40.468 42.059 0.018 0.000 0.928 108 L HN 0.970 nan 8.230 nan 0.000 0.448 109 T N -5.234 109.330 114.554 0.018 0.000 3.069 109 T HA 0.281 4.631 4.350 0.000 0.000 0.252 109 T C 1.408 176.119 174.700 0.017 0.000 1.053 109 T CA 0.570 62.678 62.100 0.014 0.000 0.964 109 T CB 0.530 69.403 68.868 0.008 0.000 1.005 109 T HN 0.391 nan 8.240 nan 0.000 0.532 110 G N 1.453 110.269 108.800 0.025 0.000 2.176 110 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 110 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 110 G C -0.010 174.899 174.900 0.014 0.000 0.979 110 G CA 0.219 45.336 45.100 0.029 0.000 0.641 110 G HN 0.790 nan 8.290 nan 0.000 0.530 111 K N 1.101 121.504 120.400 0.005 0.000 2.368 111 K HA 0.372 4.692 4.320 0.000 0.000 0.282 111 K C -0.019 176.571 176.600 -0.017 0.000 1.035 111 K CA -0.184 56.100 56.287 -0.005 0.000 0.973 111 K CB 0.403 32.900 32.500 -0.005 0.000 0.957 111 K HN 0.366 nan 8.250 nan 0.000 0.474 112 E N 4.938 125.126 120.200 -0.020 0.000 2.156 112 E HA 0.281 4.631 4.350 0.000 0.000 0.279 112 E C -0.772 175.809 176.600 -0.031 0.000 0.965 112 E CA -0.691 55.689 56.400 -0.034 0.000 0.789 112 E CB 0.749 30.431 29.700 -0.029 0.000 1.098 112 E HN 0.546 nan 8.360 nan 0.000 0.397 113 I N 0.665 121.211 120.570 -0.040 0.000 2.533 113 I HA 0.496 4.666 4.170 0.000 0.000 0.290 113 I C -0.695 175.399 176.117 -0.038 0.000 1.056 113 I CA -0.893 60.387 61.300 -0.033 0.000 1.057 113 I CB 2.018 40.000 38.000 -0.030 0.000 1.240 113 I HN 0.344 nan 8.210 nan 0.000 0.423 114 E N 6.466 126.648 120.200 -0.031 0.000 2.259 114 E HA 0.568 4.918 4.350 0.000 0.000 0.281 114 E C -0.832 175.749 176.600 -0.030 0.000 1.027 114 E CA -0.539 55.843 56.400 -0.031 0.000 0.838 114 E CB 2.348 32.034 29.700 -0.024 0.000 1.066 114 E HN 0.534 nan 8.360 nan 0.000 0.401 115 I N 1.377 121.926 120.570 -0.035 0.000 2.693 115 I HA 0.199 4.369 4.170 0.000 0.000 0.303 115 I C -0.367 175.732 176.117 -0.030 0.000 1.025 115 I CA -0.997 60.283 61.300 -0.034 0.000 1.086 115 I CB 1.798 39.773 38.000 -0.042 0.000 1.268 115 I HN 0.289 nan 8.210 nan 0.000 0.440 116 D N 4.914 125.299 120.400 -0.025 0.000 2.441 116 D HA 0.456 5.096 4.640 0.000 0.000 0.221 116 D C -0.763 175.524 176.300 -0.023 0.000 1.156 116 D CA 0.149 54.136 54.000 -0.021 0.000 0.896 116 D CB 0.453 41.243 40.800 -0.017 0.000 1.028 116 D HN 0.118 nan 8.370 nan 0.000 0.509 117 I N 2.121 122.676 120.570 -0.025 0.000 2.647 117 I HA 0.290 4.460 4.170 0.000 0.000 0.295 117 I C -0.089 176.015 176.117 -0.021 0.000 1.078 117 I CA -0.795 60.490 61.300 -0.025 0.000 1.048 117 I CB 2.149 40.127 38.000 -0.037 0.000 1.239 117 I HN 0.088 nan 8.210 nan 0.000 0.421 118 E N 6.155 126.345 120.200 -0.015 0.000 2.176 118 E HA 0.356 4.706 4.350 0.000 0.000 0.267 118 E C -1.944 174.651 176.600 -0.009 0.000 0.893 118 E CA -1.797 54.596 56.400 -0.011 0.000 0.761 118 E CB 1.848 31.544 29.700 -0.008 0.000 1.133 118 E HN 0.195 nan 8.360 nan 0.000 0.409 119 P HA -0.262 nan 4.420 nan 0.000 0.223 119 P C 1.249 178.550 177.300 0.002 0.000 1.153 119 P CA 1.775 64.873 63.100 -0.003 0.000 0.853 119 P CB 0.285 31.984 31.700 -0.001 0.000 0.777 120 T N -2.376 112.178 114.554 0.000 0.000 3.088 120 T HA -0.019 4.331 4.350 0.000 0.000 0.259 120 T C 0.607 175.309 174.700 0.005 0.000 1.122 120 T CA 0.077 62.178 62.100 0.002 0.000 1.095 120 T CB -0.672 68.196 68.868 0.000 0.000 0.930 120 T HN -0.013 nan 8.240 nan 0.000 0.508 121 D N 1.805 122.208 120.400 0.004 0.000 2.354 121 D HA 0.173 4.813 4.640 0.000 0.000 0.238 121 D C 0.268 176.577 176.300 0.015 0.000 1.250 121 D CA 0.390 54.393 54.000 0.005 0.000 0.911 121 D CB 0.594 41.392 40.800 -0.002 0.000 1.163 121 D HN 0.304 nan 8.370 nan 0.000 0.456 122 K N 0.153 120.563 120.400 0.016 0.000 2.123 122 K HA 0.240 4.560 4.320 0.000 0.000 0.259 122 K C 1.229 177.844 176.600 0.026 0.000 0.960 122 K CA -0.789 55.516 56.287 0.029 0.000 0.872 122 K CB 1.995 34.509 32.500 0.024 0.000 1.079 122 K HN 0.024 nan 8.250 nan 0.000 0.440 123 V N 1.829 121.772 119.914 0.048 0.000 2.317 123 V HA -0.323 3.797 4.120 0.000 0.000 0.251 123 V C 2.261 178.354 176.094 -0.002 0.000 1.065 123 V CA 2.248 64.558 62.300 0.017 0.000 1.049 123 V CB -0.621 31.220 31.823 0.030 0.000 0.651 123 V HN 0.921 nan 8.190 nan 0.000 0.450 124 E N 0.377 120.584 120.200 0.011 0.000 2.097 124 E HA -0.315 4.035 4.350 0.000 0.000 0.196 124 E C 2.431 179.030 176.600 -0.003 0.000 1.000 124 E CA 1.931 58.334 56.400 0.004 0.000 0.804 124 E CB -0.184 29.522 29.700 0.011 0.000 0.740 124 E HN 0.571 nan 8.360 nan 0.000 0.454 125 R N 0.360 120.859 120.500 -0.002 0.000 2.090 125 R HA -0.077 4.263 4.340 0.000 0.000 0.228 125 R C 2.442 178.734 176.300 -0.014 0.000 1.110 125 R CA 1.280 57.376 56.100 -0.006 0.000 0.973 125 R CB -0.238 30.059 30.300 -0.004 0.000 0.869 125 R HN 0.267 nan 8.270 nan 0.000 0.440 126 I N 1.260 121.818 120.570 -0.020 0.000 2.151 126 I HA -0.339 3.831 4.170 0.000 0.000 0.243 126 I C 2.191 178.289 176.117 -0.031 0.000 1.080 126 I CA 1.665 62.946 61.300 -0.032 0.000 1.339 126 I CB -0.341 37.630 38.000 -0.049 0.000 1.039 126 I HN 0.219 nan 8.210 nan 0.000 0.409 127 K N 0.662 121.045 120.400 -0.028 0.000 2.103 127 K HA -0.211 4.109 4.320 0.000 0.000 0.207 127 K C 1.971 178.559 176.600 -0.018 0.000 1.048 127 K CA 1.508 57.781 56.287 -0.024 0.000 0.930 127 K CB -0.160 32.329 32.500 -0.019 0.000 0.716 127 K HN 0.411 nan 8.250 nan 0.000 0.444 128 E N 0.101 120.291 120.200 -0.015 0.000 2.150 128 E HA -0.164 4.186 4.350 0.000 0.000 0.193 128 E C 2.041 178.633 176.600 -0.014 0.000 0.985 128 E CA 0.714 57.107 56.400 -0.012 0.000 0.814 128 E CB 0.106 29.800 29.700 -0.009 0.000 0.752 128 E HN 0.065 nan 8.360 nan 0.000 0.466 129 R N 0.329 120.818 120.500 -0.018 0.000 2.073 129 R HA -0.068 4.272 4.340 0.000 0.000 0.229 129 R C 2.191 178.479 176.300 -0.020 0.000 1.120 129 R CA 0.634 56.723 56.100 -0.019 0.000 0.967 129 R CB -0.646 29.640 30.300 -0.023 0.000 0.862 129 R HN 0.020 nan 8.270 nan 0.000 0.436 130 V N 0.903 120.803 119.914 -0.023 0.000 2.255 130 V HA -0.278 3.842 4.120 0.000 0.000 0.247 130 V C 2.271 178.354 176.094 -0.017 0.000 1.051 130 V CA 2.266 64.552 62.300 -0.023 0.000 1.018 130 V CB -0.564 31.244 31.823 -0.026 0.000 0.641 130 V HN 0.480 nan 8.190 nan 0.000 0.445 131 E N 0.336 120.527 120.200 -0.015 0.000 2.049 131 E HA -0.345 4.005 4.350 0.000 0.000 0.198 131 E C 2.267 178.861 176.600 -0.010 0.000 1.007 131 E CA 2.008 58.401 56.400 -0.011 0.000 0.809 131 E CB -0.284 29.410 29.700 -0.009 0.000 0.749 131 E HN 0.707 nan 8.360 nan 0.000 0.450 132 E N 0.035 120.228 120.200 -0.011 0.000 2.169 132 E HA -0.297 4.053 4.350 0.000 0.000 0.202 132 E C 1.930 178.524 176.600 -0.010 0.000 1.016 132 E CA 1.817 58.211 56.400 -0.010 0.000 0.817 132 E CB 0.071 29.765 29.700 -0.011 0.000 0.736 132 E HN 0.038 nan 8.360 nan 0.000 0.462 133 K N -0.260 120.133 120.400 -0.012 0.000 2.063 133 K HA 0.011 4.331 4.320 0.000 0.000 0.204 133 K C 1.982 178.576 176.600 -0.011 0.000 1.039 133 K CA 1.047 57.326 56.287 -0.012 0.000 0.957 133 K CB 0.295 32.785 32.500 -0.015 0.000 0.764 133 K HN -0.039 nan 8.250 nan 0.000 0.447 134 E N -1.119 119.074 120.200 -0.012 0.000 2.250 134 E HA 0.090 4.440 4.350 0.000 0.000 0.192 134 E C 0.830 177.425 176.600 -0.008 0.000 0.986 134 E CA 0.926 57.321 56.400 -0.010 0.000 0.849 134 E CB 0.836 30.529 29.700 -0.011 0.000 0.797 134 E HN 0.499 nan 8.360 nan 0.000 0.482 135 G N 1.607 110.403 108.800 -0.008 0.000 2.175 135 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 135 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 135 G C 0.368 175.265 174.900 -0.005 0.000 0.982 135 G CA 0.170 45.267 45.100 -0.006 0.000 0.641 135 G HN 0.226 nan 8.290 nan 0.000 0.527 136 I N 2.356 122.922 120.570 -0.006 0.000 2.421 136 I HA 0.212 4.382 4.170 0.000 0.000 0.291 136 I C -1.825 174.288 176.117 -0.006 0.000 1.089 136 I CA -1.859 59.438 61.300 -0.006 0.000 1.354 136 I CB 0.691 38.687 38.000 -0.007 0.000 1.413 136 I HN -0.132 nan 8.210 nan 0.000 0.513 137 P HA -0.022 nan 4.420 nan 0.000 0.258 137 P C -1.938 175.359 177.300 -0.005 0.000 1.172 137 P CA -0.662 62.435 63.100 -0.004 0.000 0.762 137 P CB 0.121 31.820 31.700 -0.002 0.000 0.764 138 P HA -0.243 nan 4.420 nan 0.000 0.216 138 P C 1.554 178.851 177.300 -0.005 0.000 1.153 138 P CA 1.373 64.469 63.100 -0.007 0.000 0.858 138 P CB -0.162 31.535 31.700 -0.006 0.000 0.789 139 Q N 0.165 119.963 119.800 -0.003 0.000 2.197 139 Q HA -0.249 4.091 4.340 0.000 0.000 0.207 139 Q C 1.656 177.655 176.000 -0.001 0.000 0.984 139 Q CA 1.603 57.406 55.803 -0.001 0.000 0.869 139 Q CB -0.259 28.479 28.738 -0.000 0.000 0.906 139 Q HN 0.416 nan 8.270 nan 0.000 0.426 140 Q N -0.464 119.335 119.800 -0.001 0.000 2.211 140 Q HA 0.171 4.511 4.340 0.000 0.000 0.231 140 Q C -0.567 175.433 176.000 -0.001 0.000 0.865 140 Q CA -0.256 55.546 55.803 -0.001 0.000 0.997 140 Q CB 0.549 29.287 28.738 -0.000 0.000 1.101 140 Q HN 0.214 nan 8.270 nan 0.000 0.468 141 Q N 1.256 121.054 119.800 -0.003 0.000 2.271 141 Q HA 0.406 4.746 4.340 0.000 0.000 0.258 141 Q C -0.862 175.134 176.000 -0.006 0.000 0.936 141 Q CA -0.712 55.088 55.803 -0.006 0.000 0.909 141 Q CB 1.277 30.008 28.738 -0.010 0.000 1.253 141 Q HN 0.162 nan 8.270 nan 0.000 0.440 142 R N 3.144 123.642 120.500 -0.004 0.000 2.388 142 R HA 0.447 4.787 4.340 0.000 0.000 0.314 142 R C -0.964 175.334 176.300 -0.004 0.000 0.959 142 R CA -0.448 55.650 56.100 -0.004 0.000 0.851 142 R CB 0.740 31.042 30.300 0.002 0.000 1.168 142 R HN 0.589 nan 8.270 nan 0.000 0.472 143 L N 4.114 125.324 121.223 -0.021 0.000 2.307 143 L HA 0.538 4.878 4.340 0.000 0.000 0.282 143 L C -0.105 176.750 176.870 -0.024 0.000 1.051 143 L CA -0.694 54.130 54.840 -0.027 0.000 0.804 143 L CB 1.170 43.188 42.059 -0.068 0.000 1.197 143 L HN 0.282 nan 8.230 nan 0.000 0.431 144 I N 3.302 123.893 120.570 0.034 0.000 2.545 144 I HA 0.334 4.504 4.170 0.000 0.000 0.292 144 I C -1.217 175.001 176.117 0.168 0.000 1.040 144 I CA -0.639 60.697 61.300 0.061 0.000 1.068 144 I CB 1.891 39.925 38.000 0.057 0.000 1.251 144 I HN 0.438 nan 8.210 nan 0.000 0.424 145 Y N 4.269 124.551 120.300 -0.030 0.000 2.307 145 Y HA 0.308 4.858 4.550 0.000 0.000 0.323 145 Y C 0.438 176.359 175.900 0.036 0.000 1.100 145 Y CA -0.846 57.261 58.100 0.010 0.000 1.140 145 Y CB 1.487 39.923 38.460 -0.040 0.000 1.159 145 Y HN 0.679 nan 8.280 nan 0.000 0.436 146 S N 3.773 119.243 115.700 -0.383 0.000 3.614 146 S HA -0.183 4.287 4.470 0.000 0.000 0.360 146 S C 1.304 175.830 174.600 -0.125 0.000 1.023 146 S CA 1.671 59.679 58.200 -0.319 0.000 1.114 146 S CB -1.666 61.259 63.200 -0.459 0.000 0.907 146 S HN 2.161 nan 8.310 nan 0.000 0.470 147 G N -0.130 108.628 108.800 -0.071 0.000 2.284 147 G HA2 -0.352 3.608 3.960 0.000 0.000 0.261 147 G HA3 -0.352 3.608 3.960 0.000 0.000 0.261 147 G C -0.006 174.900 174.900 0.010 0.000 0.997 147 G CA 0.661 45.743 45.100 -0.030 0.000 0.621 147 G HN 0.560 nan 8.290 nan 0.000 0.534 148 K N 2.000 122.424 120.400 0.040 0.000 2.378 148 K HA 0.200 4.520 4.320 0.000 0.000 0.288 148 K C 0.962 177.592 176.600 0.051 0.000 1.057 148 K CA 0.086 56.437 56.287 0.107 0.000 0.971 148 K CB 0.771 33.426 32.500 0.258 0.000 0.975 148 K HN 0.827 nan 8.250 nan 0.000 0.475 149 Q N 3.520 123.347 119.800 0.045 0.000 2.402 149 Q HA 0.198 4.538 4.340 0.000 0.000 0.238 149 Q C -0.194 175.780 176.000 -0.042 0.000 1.126 149 Q CA -0.133 55.669 55.803 -0.001 0.000 0.904 149 Q CB 0.140 28.887 28.738 0.015 0.000 1.357 149 Q HN 0.379 nan 8.270 nan 0.000 0.491 150 M N 2.959 122.423 119.600 -0.226 0.000 2.336 150 M HA -0.068 4.412 4.480 0.000 0.000 0.371 150 M C 0.231 176.454 176.300 -0.128 0.000 1.542 150 M CA 0.520 55.534 55.300 -0.477 0.000 0.959 150 M CB -0.148 32.085 32.600 -0.611 0.000 2.033 150 M HN 0.613 nan 8.290 nan 0.000 0.472 151 N N 4.465 123.218 118.700 0.088 0.000 2.408 151 N HA 0.004 4.744 4.740 0.000 0.000 0.257 151 N C -0.254 175.321 175.510 0.109 0.000 1.064 151 N CA -0.248 52.878 53.050 0.126 0.000 0.952 151 N CB 0.819 39.419 38.487 0.188 0.000 1.093 151 N HN 0.568 nan 8.380 nan 0.000 0.490 152 D N 2.245 122.674 120.400 0.049 0.000 2.644 152 D HA -0.070 4.571 4.640 0.000 0.000 0.252 152 D C 0.347 176.676 176.300 0.048 0.000 1.254 152 D CA 0.257 54.280 54.000 0.038 0.000 0.884 152 D CB 0.416 41.224 40.800 0.012 0.000 1.034 152 D HN 0.482 nan 8.370 nan 0.000 0.473 153 E N -0.092 120.151 120.200 0.072 0.000 2.535 153 E HA 0.128 4.478 4.350 0.000 0.000 0.216 153 E C 0.124 176.761 176.600 0.063 0.000 0.845 153 E CA 0.121 56.554 56.400 0.055 0.000 1.306 153 E CB 0.631 30.358 29.700 0.044 0.000 1.291 153 E HN 0.095 nan 8.360 nan 0.000 0.635 154 K N -0.187 120.275 120.400 0.105 0.000 2.179 154 K HA 0.331 4.652 4.320 0.000 0.000 0.238 154 K C 0.090 176.755 176.600 0.107 0.000 1.033 154 K CA -0.268 56.072 56.287 0.088 0.000 0.926 154 K CB 0.983 33.533 32.500 0.084 0.000 1.151 154 K HN -0.072 nan 8.250 nan 0.000 0.492 155 T N -0.858 113.734 114.554 0.064 0.000 2.943 155 T HA 0.317 4.667 4.350 0.000 0.000 0.284 155 T C 0.983 175.753 174.700 0.116 0.000 1.015 155 T CA -0.290 61.850 62.100 0.067 0.000 1.042 155 T CB 1.343 70.225 68.868 0.023 0.000 1.055 155 T HN 0.549 nan 8.240 nan 0.000 0.500 156 A N 2.484 125.359 122.820 0.092 0.000 2.131 156 A HA 0.139 4.459 4.320 0.000 0.000 0.220 156 A C 2.361 179.991 177.584 0.077 0.000 1.158 156 A CA 1.991 54.082 52.037 0.090 0.000 0.665 156 A CB -1.010 17.995 19.000 0.009 0.000 0.795 156 A HN 1.006 nan 8.150 nan 0.000 0.460 157 A N 0.211 123.055 122.820 0.041 0.000 1.874 157 A HA -0.093 4.227 4.320 0.000 0.000 0.214 157 A C 1.697 179.275 177.584 -0.009 0.000 1.189 157 A CA 1.376 53.423 52.037 0.016 0.000 0.615 157 A CB -0.462 18.538 19.000 -0.001 0.000 0.830 157 A HN 0.450 nan 8.150 nan 0.000 0.443 158 D N -0.792 119.561 120.400 -0.079 0.000 2.203 158 D HA -0.199 4.441 4.640 0.000 0.000 0.199 158 D C 0.803 176.899 176.300 -0.340 0.000 0.997 158 D CA 1.489 55.340 54.000 -0.248 0.000 0.863 158 D CB -0.339 40.220 40.800 -0.402 0.000 0.928 158 D HN 0.702 nan 8.370 nan 0.000 0.458 159 Y N -0.029 120.305 120.300 0.058 0.000 2.493 159 Y HA 0.170 4.720 4.550 0.000 0.000 0.275 159 Y C 0.437 176.453 175.900 0.193 0.000 1.183 159 Y CA -0.278 57.903 58.100 0.134 0.000 1.258 159 Y CB 0.121 38.670 38.460 0.149 0.000 1.108 159 Y HN -0.227 nan 8.280 nan 0.000 0.521 160 K N 0.296 120.805 120.400 0.183 0.000 3.071 160 K HA -0.223 4.097 4.320 0.000 0.000 0.265 160 K C -0.498 176.209 176.600 0.178 0.000 1.060 160 K CA 0.418 56.804 56.287 0.165 0.000 0.767 160 K CB -1.950 30.657 32.500 0.178 0.000 1.241 160 K HN 0.409 nan 8.250 nan 0.000 0.486 161 I N 2.474 123.078 120.570 0.056 0.000 2.471 161 I HA 0.020 4.190 4.170 0.000 0.000 0.294 161 I C 0.599 176.697 176.117 -0.032 0.000 1.123 161 I CA 0.196 61.429 61.300 -0.113 0.000 1.336 161 I CB 0.052 37.916 38.000 -0.227 0.000 1.430 161 I HN 0.114 nan 8.210 nan 0.000 0.533 162 L N 5.528 126.761 121.223 0.016 0.000 2.322 162 L HA 0.615 4.955 4.340 0.000 0.000 0.269 162 L C 1.434 178.312 176.870 0.014 0.000 1.012 162 L CA -0.737 54.118 54.840 0.025 0.000 0.815 162 L CB 1.222 43.313 42.059 0.054 0.000 1.295 162 L HN 0.700 nan 8.230 nan 0.000 0.438 163 G N 1.398 110.204 108.800 0.009 0.000 2.730 163 G HA2 -0.364 3.596 3.960 0.000 0.000 0.531 163 G HA3 -0.364 3.596 3.960 0.000 0.000 0.531 163 G C 0.800 175.699 174.900 -0.000 0.000 1.112 163 G CA 0.562 45.665 45.100 0.005 0.000 0.868 163 G HN 1.043 nan 8.290 nan 0.000 0.740 164 G N 0.328 109.134 108.800 0.010 0.000 3.452 164 G HA2 0.468 4.428 3.960 0.000 0.000 0.258 164 G HA3 0.468 4.428 3.960 0.000 0.000 0.258 164 G C 0.699 175.613 174.900 0.023 0.000 1.305 164 G CA 1.084 46.189 45.100 0.008 0.000 1.514 164 G HN 1.370 nan 8.290 nan 0.000 0.593 165 S N -0.818 114.899 115.700 0.028 0.000 2.592 165 S HA 0.545 5.015 4.470 0.000 0.000 0.271 165 S C -0.072 174.557 174.600 0.048 0.000 1.326 165 S CA -0.647 57.606 58.200 0.089 0.000 1.024 165 S CB 2.211 65.487 63.200 0.125 0.000 0.921 165 S HN 0.056 nan 8.310 nan 0.000 0.527 166 V N 2.742 122.738 119.914 0.137 0.000 2.435 166 V HA 0.439 4.559 4.120 0.000 0.000 0.290 166 V C -0.099 176.054 176.094 0.098 0.000 1.030 166 V CA -0.751 61.570 62.300 0.036 0.000 0.881 166 V CB 0.947 32.762 31.823 -0.013 0.000 0.983 166 V HN 0.812 nan 8.190 nan 0.000 0.445 167 L N 4.190 125.374 121.223 -0.065 0.000 2.331 167 L HA 0.649 4.989 4.340 0.000 0.000 0.275 167 L C -0.784 175.988 176.870 -0.162 0.000 1.022 167 L CA -0.732 54.109 54.840 0.003 0.000 0.812 167 L CB 1.631 43.644 42.059 -0.077 0.000 1.257 167 L HN 0.650 nan 8.230 nan 0.000 0.435 168 H N 1.615 120.712 119.070 0.045 0.000 2.495 168 H HA 0.496 5.052 4.556 0.000 0.000 0.348 168 H C -0.762 174.567 175.328 0.003 0.000 1.113 168 H CA -0.462 55.598 56.048 0.021 0.000 1.195 168 H CB 1.903 31.678 29.762 0.022 0.000 1.521 168 H HN 0.353 nan 8.280 nan 0.000 0.509 169 L N 3.304 124.583 121.223 0.094 0.000 2.276 169 L HA 0.397 4.737 4.340 0.000 0.000 0.286 169 L C -0.252 176.656 176.870 0.064 0.000 1.061 169 L CA -0.417 54.453 54.840 0.050 0.000 0.807 169 L CB 0.929 43.000 42.059 0.020 0.000 1.177 169 L HN 0.336 nan 8.230 nan 0.000 0.429 170 V N 4.860 124.800 119.914 0.042 0.000 3.164 170 V HA 0.660 4.780 4.120 0.000 0.000 0.313 170 V C -1.329 174.774 176.094 0.016 0.000 1.188 170 V CA -0.666 61.653 62.300 0.031 0.000 1.058 170 V CB 2.655 34.492 31.823 0.024 0.000 1.110 170 V HN 0.480 nan 8.190 nan 0.000 0.453 171 L N 2.076 123.306 121.223 0.011 0.000 2.505 171 L HA 0.556 4.896 4.340 0.000 0.000 0.259 171 L C -0.825 176.047 176.870 0.004 0.000 0.952 171 L CA -0.166 54.678 54.840 0.007 0.000 0.840 171 L CB 1.993 44.056 42.059 0.007 0.000 1.358 171 L HN 0.826 nan 8.230 nan 0.000 0.409 172 Q N 2.859 122.661 119.800 0.003 0.000 2.341 172 Q HA 0.716 5.056 4.340 0.000 0.000 0.268 172 Q C -1.632 174.369 176.000 0.002 0.000 1.013 172 Q CA -0.576 55.228 55.803 0.002 0.000 0.798 172 Q CB 1.432 30.171 28.738 0.002 0.000 1.253 172 Q HN 0.596 nan 8.270 nan 0.000 0.457 173 L N 3.120 124.343 121.223 0.001 0.000 2.343 173 L HA 0.495 4.835 4.340 0.000 0.000 0.275 173 L C 0.974 177.845 176.870 0.001 0.000 1.056 173 L CA -0.390 54.450 54.840 0.001 0.000 0.804 173 L CB 1.240 43.300 42.059 0.001 0.000 1.203 173 L HN 0.650 nan 8.230 nan 0.000 0.440 174 R N 1.152 121.652 120.500 0.001 0.000 2.128 174 R HA 0.186 4.526 4.340 0.000 0.000 0.211 174 R C 1.133 177.434 176.300 0.001 0.000 1.067 174 R CA 0.402 56.503 56.100 0.001 0.000 1.010 174 R CB -0.227 30.073 30.300 0.001 0.000 0.922 174 R HN 0.815 nan 8.270 nan 0.000 0.457 175 G N 0.034 108.834 108.800 0.001 0.000 2.583 175 G HA2 0.418 4.378 3.960 0.000 0.000 0.275 175 G HA3 0.418 4.378 3.960 0.000 0.000 0.275 175 G C 0.095 174.995 174.900 0.000 0.000 1.342 175 G CA 0.279 45.379 45.100 0.000 0.000 1.030 175 G HN 0.457 nan 8.290 nan 0.000 0.520 176 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