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 2cej_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.309 177.300 0.015 0.000 1.155 101 P CA 0.000 63.115 63.100 0.025 0.000 0.800 101 P CB 0.000 31.715 31.700 0.024 0.000 0.726 102 Q N 0.717 120.531 119.800 0.023 0.000 2.325 102 Q HA 0.682 5.031 4.340 0.015 0.000 0.270 102 Q C -1.290 174.729 176.000 0.031 0.000 1.020 102 Q CA -0.577 55.242 55.803 0.026 0.000 0.785 102 Q CB 1.074 29.834 28.738 0.036 0.000 1.259 102 Q HN 0.385 nan 8.270 nan 0.000 0.452 103 I N 3.966 124.550 120.570 0.023 0.000 2.362 103 I HA 0.310 4.489 4.170 0.015 0.000 0.289 103 I C 0.454 176.589 176.117 0.031 0.000 0.994 103 I CA -0.784 60.532 61.300 0.027 0.000 1.158 103 I CB 1.812 39.816 38.000 0.007 0.000 1.315 103 I HN 0.715 nan 8.210 nan 0.000 0.451 104 T N 3.591 118.186 114.554 0.069 0.000 2.816 104 T HA 0.476 4.835 4.350 0.015 0.000 0.282 104 T C 0.427 175.114 174.700 -0.023 0.000 0.993 104 T CA -0.593 61.551 62.100 0.073 0.000 0.994 104 T CB 1.267 70.309 68.868 0.290 0.000 1.025 104 T HN 0.483 nan 8.240 nan 0.000 0.529 105 L N -0.206 120.881 121.223 -0.226 0.000 2.965 105 L HA 0.338 4.687 4.340 0.015 0.000 0.254 105 L C 0.991 177.664 176.870 -0.329 0.000 1.220 105 L CA -0.590 54.095 54.840 -0.259 0.000 1.023 105 L CB -0.271 41.618 42.059 -0.284 0.000 1.355 105 L HN 0.749 nan 8.230 nan 0.000 0.545 106 W N 1.271 122.564 121.300 -0.011 0.000 2.421 106 W HA -0.072 4.597 4.660 0.015 0.000 0.270 106 W C 1.226 177.738 176.519 -0.012 0.000 1.233 106 W CA 0.259 57.597 57.345 -0.011 0.000 1.226 106 W CB -0.036 29.419 29.460 -0.008 0.000 1.121 106 W HN 0.300 nan 8.180 nan 0.000 0.579 107 Q N -1.002 118.875 119.800 0.128 0.000 2.544 107 Q HA 0.503 4.852 4.340 0.015 0.000 0.291 107 Q C -0.544 175.468 176.000 0.021 0.000 1.068 107 Q CA -1.302 54.545 55.803 0.074 0.000 0.785 107 Q CB 1.016 29.806 28.738 0.087 0.000 1.481 107 Q HN -0.108 nan 8.270 nan 0.000 0.430 108 R N 1.689 122.194 120.500 0.009 0.000 2.502 108 R HA 0.089 4.438 4.340 0.015 0.000 0.292 108 R C -1.858 174.439 176.300 -0.005 0.000 0.998 108 R CA -0.928 55.168 56.100 -0.008 0.000 1.056 108 R CB -0.043 30.253 30.300 -0.008 0.000 0.939 108 R HN 0.428 nan 8.270 nan 0.000 0.411 109 P HA -0.002 nan 4.420 nan 0.000 0.241 109 P C -0.699 176.595 177.300 -0.011 0.000 1.760 109 P CA 0.359 63.451 63.100 -0.013 0.000 1.081 109 P CB 0.079 31.764 31.700 -0.026 0.000 1.975 110 L N 3.173 124.394 121.223 -0.004 0.000 2.276 110 L HA 0.408 4.757 4.340 0.015 0.000 0.286 110 L C 0.853 177.723 176.870 -0.001 0.000 1.061 110 L CA -0.700 54.138 54.840 -0.004 0.000 0.807 110 L CB 1.527 43.586 42.059 -0.001 0.000 1.177 110 L HN 0.118 nan 8.230 nan 0.000 0.429 111 V N -0.316 119.596 119.914 -0.004 0.000 3.141 111 V HA 0.617 4.746 4.120 0.015 0.000 0.312 111 V C -0.128 175.966 176.094 0.001 0.000 1.157 111 V CA -0.655 61.644 62.300 -0.001 0.000 1.041 111 V CB 2.000 33.820 31.823 -0.005 0.000 1.071 111 V HN 0.606 nan 8.190 nan 0.000 0.441 112 T N 4.200 118.757 114.554 0.006 0.000 2.806 112 T HA 0.677 5.036 4.350 0.015 0.000 0.290 112 T C 0.057 174.762 174.700 0.008 0.000 0.966 112 T CA 0.034 62.138 62.100 0.005 0.000 1.060 112 T CB 0.523 69.396 68.868 0.008 0.000 0.927 112 T HN 0.916 nan 8.240 nan 0.000 0.485 113 I N -0.212 120.360 120.570 0.003 0.000 3.023 113 I HA 0.794 4.973 4.170 0.015 0.000 0.312 113 I C -0.600 175.518 176.117 0.002 0.000 1.056 113 I CA -1.306 59.997 61.300 0.005 0.000 1.033 113 I CB 2.156 40.156 38.000 -0.000 0.000 1.233 113 I HN 0.390 nan 8.210 nan 0.000 0.462 114 K N 3.749 124.151 120.400 0.003 0.000 2.541 114 K HA 0.656 4.985 4.320 0.015 0.000 0.250 114 K C -2.088 174.508 176.600 -0.007 0.000 0.950 114 K CA -0.622 55.663 56.287 -0.002 0.000 0.805 114 K CB 2.406 34.907 32.500 0.002 0.000 1.166 114 K HN 0.848 nan 8.250 nan 0.000 0.430 115 I N 2.787 123.347 120.570 -0.016 0.000 2.610 115 I HA 0.363 4.542 4.170 0.015 0.000 0.289 115 I C 0.141 176.238 176.117 -0.033 0.000 1.163 115 I CA 0.130 61.415 61.300 -0.025 0.000 1.044 115 I CB 1.794 39.774 38.000 -0.034 0.000 1.251 115 I HN 0.901 nan 8.210 nan 0.000 0.424 116 G N 4.682 113.462 108.800 -0.033 0.000 2.246 116 G HA2 -0.109 3.860 3.960 0.015 0.000 0.273 116 G HA3 -0.109 3.860 3.960 0.015 0.000 0.273 116 G C 1.003 175.888 174.900 -0.025 0.000 1.055 116 G CA 0.363 45.442 45.100 -0.035 0.000 0.851 116 G HN 2.064 nan 8.290 nan 0.000 0.500 117 G N -2.159 106.630 108.800 -0.018 0.000 2.175 117 G HA2 -0.247 3.722 3.960 0.015 0.000 0.265 117 G HA3 -0.247 3.722 3.960 0.015 0.000 0.265 117 G C 0.282 175.174 174.900 -0.013 0.000 0.979 117 G CA 1.377 46.469 45.100 -0.013 0.000 0.663 117 G HN 1.150 nan 8.290 nan 0.000 0.533 118 Q N -0.697 119.093 119.800 -0.017 0.000 2.348 118 Q HA 0.690 5.040 4.340 0.015 0.000 0.271 118 Q C 0.239 176.231 176.000 -0.014 0.000 1.067 118 Q CA -0.662 55.132 55.803 -0.016 0.000 0.839 118 Q CB 1.966 30.691 28.738 -0.022 0.000 1.354 118 Q HN 0.351 nan 8.270 nan 0.000 0.447 119 L N 1.613 122.829 121.223 -0.011 0.000 2.325 119 L HA 0.528 4.877 4.340 0.015 0.000 0.279 119 L C 0.148 177.012 176.870 -0.010 0.000 1.054 119 L CA -0.269 54.566 54.840 -0.008 0.000 0.804 119 L CB 0.917 42.973 42.059 -0.004 0.000 1.200 119 L HN 0.364 nan 8.230 nan 0.000 0.436 120 K N 1.863 122.257 120.400 -0.010 0.000 2.495 120 K HA 0.489 4.818 4.320 0.015 0.000 0.268 120 K C -1.332 175.263 176.600 -0.008 0.000 1.008 120 K CA -1.034 55.246 56.287 -0.012 0.000 0.882 120 K CB 2.286 34.776 32.500 -0.017 0.000 1.443 120 K HN 0.357 nan 8.250 nan 0.000 0.447 121 E N 0.721 120.915 120.200 -0.009 0.000 2.175 121 E HA 0.581 4.940 4.350 0.015 0.000 0.278 121 E C -1.138 175.456 176.600 -0.010 0.000 0.969 121 E CA -0.550 55.846 56.400 -0.007 0.000 0.796 121 E CB 2.033 31.730 29.700 -0.007 0.000 1.104 121 E HN 0.646 nan 8.360 nan 0.000 0.395 122 A N 3.128 125.942 122.820 -0.010 0.000 2.556 122 A HA 0.642 4.971 4.320 0.015 0.000 0.294 122 A C -1.443 176.133 177.584 -0.013 0.000 1.091 122 A CA -0.710 51.319 52.037 -0.012 0.000 0.704 122 A CB 1.344 20.336 19.000 -0.012 0.000 1.300 122 A HN 0.554 nan 8.150 nan 0.000 0.406 123 L N 1.424 122.638 121.223 -0.016 0.000 2.307 123 L HA 0.560 4.909 4.340 0.015 0.000 0.284 123 L C -1.075 175.782 176.870 -0.022 0.000 1.023 123 L CA -0.825 54.004 54.840 -0.019 0.000 0.810 123 L CB 1.078 43.125 42.059 -0.021 0.000 1.231 123 L HN 0.678 nan 8.230 nan 0.000 0.423 124 L N 4.807 126.016 121.223 -0.025 0.000 2.407 124 L HA 0.226 4.575 4.340 0.015 0.000 0.282 124 L C -0.479 176.373 176.870 -0.030 0.000 1.110 124 L CA 0.024 54.847 54.840 -0.028 0.000 0.863 124 L CB 0.284 42.324 42.059 -0.032 0.000 1.207 124 L HN 0.550 nan 8.230 nan 0.000 0.454 125 D N 2.263 122.646 120.400 -0.029 0.000 2.462 125 D HA 0.081 4.730 4.640 0.015 0.000 0.249 125 D C 1.310 177.593 176.300 -0.029 0.000 1.117 125 D CA -0.333 53.648 54.000 -0.032 0.000 0.900 125 D CB 1.373 42.155 40.800 -0.031 0.000 1.039 125 D HN 0.592 nan 8.370 nan 0.000 0.516 126 T N -0.333 114.203 114.554 -0.030 0.000 2.977 126 T HA -0.041 4.318 4.350 0.015 0.000 0.271 126 T C 1.710 176.395 174.700 -0.025 0.000 1.105 126 T CA 0.859 62.945 62.100 -0.024 0.000 1.116 126 T CB 0.023 68.877 68.868 -0.022 0.000 0.878 126 T HN 0.286 nan 8.240 nan 0.000 0.509 127 G N 0.662 109.442 108.800 -0.032 0.000 2.813 127 G HA2 0.470 4.439 3.960 0.015 0.000 0.209 127 G HA3 0.470 4.439 3.960 0.015 0.000 0.209 127 G C 0.508 175.388 174.900 -0.033 0.000 1.150 127 G CA 0.048 45.127 45.100 -0.034 0.000 0.785 127 G HN 0.830 nan 8.290 nan 0.000 0.535 128 A N 0.641 123.443 122.820 -0.030 0.000 2.274 128 A HA 0.506 4.835 4.320 0.015 0.000 0.309 128 A C 0.724 178.298 177.584 -0.017 0.000 1.226 128 A CA -0.473 51.547 52.037 -0.028 0.000 0.853 128 A CB 0.710 19.694 19.000 -0.027 0.000 1.146 128 A HN 0.094 nan 8.150 nan 0.000 0.518 129 D N 1.068 121.459 120.400 -0.014 0.000 2.224 129 D HA -0.024 4.625 4.640 0.015 0.000 0.205 129 D C -0.046 176.256 176.300 0.004 0.000 0.965 129 D CA 1.315 55.314 54.000 -0.002 0.000 0.852 129 D CB 0.301 41.103 40.800 0.004 0.000 0.947 129 D HN 0.613 nan 8.370 nan 0.000 0.494 130 D N -0.454 119.947 120.400 0.002 0.000 2.533 130 D HA 0.271 4.920 4.640 0.015 0.000 0.247 130 D C -0.417 175.886 176.300 0.005 0.000 1.056 130 D CA -0.383 53.624 54.000 0.010 0.000 1.054 130 D CB 1.552 42.364 40.800 0.020 0.000 1.400 130 D HN -0.301 nan 8.370 nan 0.000 0.533 131 T N 0.592 115.154 114.554 0.013 0.000 2.758 131 T HA 0.485 4.844 4.350 0.015 0.000 0.285 131 T C -0.298 174.411 174.700 0.015 0.000 0.981 131 T CA -0.480 61.626 62.100 0.010 0.000 0.965 131 T CB 0.881 69.757 68.868 0.013 0.000 0.927 131 T HN 0.047 nan 8.240 nan 0.000 0.448 132 V N 5.433 125.350 119.914 0.004 0.000 2.577 132 V HA 0.544 4.673 4.120 0.015 0.000 0.303 132 V C -0.445 175.645 176.094 -0.007 0.000 1.042 132 V CA -0.878 61.425 62.300 0.004 0.000 0.872 132 V CB 1.695 33.517 31.823 -0.001 0.000 0.998 132 V HN 0.727 nan 8.190 nan 0.000 0.423 133 L N 2.655 123.872 121.223 -0.010 0.000 2.333 133 L HA 0.600 4.949 4.340 0.015 0.000 0.269 133 L C 0.356 177.209 176.870 -0.029 0.000 1.010 133 L CA -0.822 54.005 54.840 -0.022 0.000 0.818 133 L CB 1.986 44.026 42.059 -0.030 0.000 1.306 133 L HN 0.576 nan 8.230 nan 0.000 0.430 134 E N 0.613 120.794 120.200 -0.031 0.000 2.436 134 E HA -0.046 4.313 4.350 0.015 0.000 0.262 134 E C -0.343 176.230 176.600 -0.044 0.000 1.063 134 E CA -0.133 56.247 56.400 -0.033 0.000 0.944 134 E CB 0.400 30.082 29.700 -0.030 0.000 0.950 134 E HN 0.329 nan 8.360 nan 0.000 0.444 135 E N 2.754 122.926 120.200 -0.045 0.000 2.966 135 E HA -0.125 4.234 4.350 0.015 0.000 0.254 135 E C -0.607 175.957 176.600 -0.061 0.000 0.923 135 E CA 1.043 57.410 56.400 -0.056 0.000 0.960 135 E CB -0.042 29.629 29.700 -0.048 0.000 0.901 135 E HN 0.464 nan 8.360 nan 0.000 0.525 136 M N 0.946 120.498 119.600 -0.080 0.000 3.604 136 M HA 0.513 5.002 4.480 0.015 0.000 0.301 136 M C -1.177 175.051 176.300 -0.120 0.000 1.414 136 M CA -0.972 54.274 55.300 -0.090 0.000 0.860 136 M CB 1.330 33.873 32.600 -0.096 0.000 1.797 136 M HN 0.108 nan 8.290 nan 0.000 0.489 137 S N 1.115 116.739 115.700 -0.127 0.000 2.454 137 S HA 0.858 5.338 4.470 0.015 0.000 0.306 137 S C -0.893 173.571 174.600 -0.226 0.000 1.100 137 S CA -0.759 57.355 58.200 -0.143 0.000 1.087 137 S CB 1.305 64.459 63.200 -0.075 0.000 1.019 137 S HN 0.513 nan 8.310 nan 0.000 0.480 138 L N 2.876 123.882 121.223 -0.362 0.000 2.371 138 L HA 0.616 4.965 4.340 0.015 0.000 0.262 138 L C -2.422 174.316 176.870 -0.219 0.000 1.006 138 L CA -2.227 52.337 54.840 -0.460 0.000 0.818 138 L CB 2.113 43.534 42.059 -1.064 0.000 1.354 138 L HN 0.424 nan 8.230 nan 0.000 0.415 139 P HA 0.557 nan 4.420 nan 0.000 0.278 139 P C -0.061 177.362 177.300 0.205 0.000 1.266 139 P CA 0.026 63.168 63.100 0.070 0.000 0.807 139 P CB 1.041 32.764 31.700 0.039 0.000 1.094 140 G N 0.225 109.141 108.800 0.193 0.000 2.741 140 G HA2 -0.168 3.801 3.960 0.015 0.000 0.222 140 G HA3 -0.168 3.801 3.960 0.015 0.000 0.222 140 G C -0.796 174.261 174.900 0.261 0.000 1.364 140 G CA -0.740 44.480 45.100 0.200 0.000 0.866 140 G HN 0.709 nan 8.290 nan 0.000 0.555 141 R N -0.226 120.366 120.500 0.154 0.000 2.532 141 R HA 0.614 4.963 4.340 0.015 0.000 0.272 141 R C 0.387 176.690 176.300 0.005 0.000 1.032 141 R CA -0.094 56.039 56.100 0.055 0.000 1.089 141 R CB 0.999 31.263 30.300 -0.061 0.000 1.098 141 R HN 0.728 nan 8.270 nan 0.000 0.526 142 W N 0.428 121.546 121.300 -0.303 0.000 2.820 142 W HA 0.592 5.256 4.660 0.006 0.000 0.350 142 W C -1.030 175.321 176.519 -0.280 0.000 1.116 142 W CA -0.996 56.023 57.345 -0.543 0.000 1.146 142 W CB 0.571 29.387 29.460 -1.072 0.000 1.433 142 W HN 0.150 nan 8.180 nan 0.000 0.561 143 K N 1.533 121.928 120.400 -0.007 0.000 2.350 143 K HA 0.537 4.866 4.320 0.015 0.000 0.241 143 K C -2.499 174.198 176.600 0.163 0.000 0.994 143 K CA -2.353 53.892 56.287 -0.070 0.000 0.839 143 K CB 1.695 34.167 32.500 -0.046 0.000 1.244 143 K HN 0.176 nan 8.250 nan 0.000 0.443 144 P HA 0.290 nan 4.420 nan 0.000 0.279 144 P C -0.901 176.472 177.300 0.121 0.000 1.239 144 P CA -0.379 62.826 63.100 0.175 0.000 0.789 144 P CB 1.072 32.823 31.700 0.086 0.000 0.933 145 K N 2.820 123.298 120.400 0.130 0.000 2.543 145 K HA 0.513 4.842 4.320 0.015 0.000 0.255 145 K C -1.196 175.467 176.600 0.106 0.000 0.934 145 K CA -0.412 55.935 56.287 0.100 0.000 0.810 145 K CB 1.276 33.831 32.500 0.092 0.000 1.315 145 K HN 0.235 nan 8.250 nan 0.000 0.433 146 M N 6.077 125.748 119.600 0.119 0.000 2.072 146 M HA 0.415 4.905 4.480 0.015 0.000 0.331 146 M C -0.475 175.959 176.300 0.223 0.000 1.004 146 M CA -0.697 54.709 55.300 0.177 0.000 0.952 146 M CB 0.405 33.112 32.600 0.178 0.000 1.511 146 M HN 0.661 nan 8.290 nan 0.000 0.422 147 I N -0.080 120.584 120.570 0.157 0.000 2.441 147 I HA 0.900 5.079 4.170 0.015 0.000 0.295 147 I C 0.333 176.362 176.117 -0.146 0.000 0.994 147 I CA -0.831 60.499 61.300 0.050 0.000 1.144 147 I CB 1.941 39.941 38.000 0.000 0.000 1.314 147 I HN 0.640 nan 8.210 nan 0.000 0.445 148 G N 3.483 111.997 108.800 -0.475 0.000 2.322 148 G HA2 0.622 4.591 3.960 0.015 0.000 0.309 148 G HA3 0.622 4.591 3.960 0.015 0.000 0.309 148 G C -0.185 174.375 174.900 -0.567 0.000 1.121 148 G CA -0.469 43.925 45.100 -1.176 0.000 0.886 148 G HN 1.025 nan 8.290 nan 0.000 0.447 149 G N 0.690 109.226 108.800 -0.439 0.000 2.938 149 G HA2 0.409 4.378 3.960 0.015 0.000 0.258 149 G HA3 0.409 4.378 3.960 0.015 0.000 0.258 149 G C 0.784 175.571 174.900 -0.188 0.000 1.356 149 G CA -0.609 44.350 45.100 -0.235 0.000 1.052 149 G HN 0.426 nan 8.290 nan 0.000 0.550 150 I N 0.540 121.041 120.570 -0.116 0.000 2.493 150 I HA -0.010 4.169 4.170 0.015 0.000 0.254 150 I C 2.203 178.282 176.117 -0.062 0.000 1.160 150 I CA 1.583 62.834 61.300 -0.081 0.000 1.445 150 I CB -0.365 37.599 38.000 -0.058 0.000 1.086 150 I HN 0.507 nan 8.210 nan 0.000 0.433 151 G N -0.528 108.235 108.800 -0.062 0.000 3.192 151 G HA2 0.484 4.453 3.960 0.015 0.000 0.239 151 G HA3 0.484 4.453 3.960 0.015 0.000 0.239 151 G C 0.598 175.490 174.900 -0.014 0.000 1.084 151 G CA 0.509 45.591 45.100 -0.030 0.000 0.784 151 G HN 0.610 nan 8.290 nan 0.000 0.540 152 G N -0.730 108.039 108.800 -0.051 0.000 2.359 152 G HA2 0.248 4.217 3.960 0.015 0.000 0.303 152 G HA3 0.248 4.217 3.960 0.015 0.000 0.303 152 G C -1.348 173.505 174.900 -0.078 0.000 1.293 152 G CA -1.180 43.936 45.100 0.027 0.000 0.964 152 G HN 0.115 nan 8.290 nan 0.000 0.531 153 F N 0.690 120.642 119.950 0.003 0.000 2.399 153 F HA 0.775 5.309 4.527 0.012 0.000 0.334 153 F C 1.193 176.997 175.800 0.006 0.000 1.097 153 F CA -0.433 57.570 58.000 0.005 0.000 1.076 153 F CB 1.559 40.563 39.000 0.007 0.000 1.162 153 F HN 0.613 nan 8.300 nan 0.000 0.495 154 I N -0.508 120.148 120.570 0.143 0.000 3.002 154 I HA 0.592 4.771 4.170 0.015 0.000 0.310 154 I C -0.912 175.262 176.117 0.095 0.000 1.087 154 I CA -1.244 60.110 61.300 0.091 0.000 1.017 154 I CB 2.041 40.062 38.000 0.035 0.000 1.226 154 I HN 0.230 nan 8.210 nan 0.000 0.443 155 K N 3.162 123.604 120.400 0.070 0.000 2.205 155 K HA 0.642 4.971 4.320 0.015 0.000 0.279 155 K C -0.952 175.672 176.600 0.041 0.000 1.027 155 K CA -0.258 56.070 56.287 0.069 0.000 0.932 155 K CB 1.563 34.103 32.500 0.066 0.000 1.032 155 K HN 0.691 nan 8.250 nan 0.000 0.466 156 V N 0.655 120.597 119.914 0.047 0.000 3.147 156 V HA 0.603 4.732 4.120 0.015 0.000 0.306 156 V C -0.613 175.482 176.094 0.003 0.000 1.209 156 V CA -1.284 61.020 62.300 0.006 0.000 1.023 156 V CB 1.810 33.646 31.823 0.022 0.000 1.059 156 V HN 0.678 nan 8.190 nan 0.000 0.435 157 R N 1.528 121.964 120.500 -0.107 0.000 2.349 157 R HA 0.538 4.888 4.340 0.015 0.000 0.299 157 R C -0.681 175.621 176.300 0.003 0.000 1.027 157 R CA -0.468 55.520 56.100 -0.188 0.000 0.958 157 R CB 1.698 31.550 30.300 -0.747 0.000 1.047 157 R HN 0.893 nan 8.270 nan 0.000 0.468 158 Q N 3.054 122.887 119.800 0.056 0.000 2.348 158 Q HA 0.266 4.615 4.340 0.015 0.000 0.265 158 Q C -1.619 174.355 176.000 -0.042 0.000 0.998 158 Q CA -0.568 55.273 55.803 0.064 0.000 0.831 158 Q CB 0.968 29.758 28.738 0.085 0.000 1.251 158 Q HN 0.498 nan 8.270 nan 0.000 0.456 159 Y N 1.776 122.151 120.300 0.124 0.000 2.377 159 Y HA 0.378 4.935 4.550 0.012 0.000 0.339 159 Y C -0.146 175.799 175.900 0.075 0.000 1.011 159 Y CA -0.764 57.406 58.100 0.116 0.000 1.093 159 Y CB 1.559 40.071 38.460 0.086 0.000 1.201 159 Y HN 0.550 nan 8.280 nan 0.000 0.455 160 D N 1.352 121.869 120.400 0.195 0.000 2.272 160 D HA 0.178 4.827 4.640 0.015 0.000 0.247 160 D C -0.351 176.015 176.300 0.109 0.000 0.990 160 D CA -0.570 53.504 54.000 0.124 0.000 0.931 160 D CB 1.563 42.411 40.800 0.080 0.000 1.195 160 D HN 0.622 nan 8.370 nan 0.000 0.477 161 Q N 0.114 119.960 119.800 0.078 0.000 2.451 161 Q HA -0.169 4.181 4.340 0.015 0.000 0.305 161 Q C -0.850 175.185 176.000 0.058 0.000 1.345 161 Q CA 0.278 56.117 55.803 0.060 0.000 0.854 161 Q CB -0.614 28.155 28.738 0.052 0.000 1.162 161 Q HN 0.356 nan 8.270 nan 0.000 0.440 162 I N 1.289 121.895 120.570 0.060 0.000 2.440 162 I HA 0.177 4.356 4.170 0.015 0.000 0.294 162 I C 0.449 176.581 176.117 0.024 0.000 0.995 162 I CA -0.662 60.662 61.300 0.040 0.000 1.306 162 I CB 1.041 39.061 38.000 0.035 0.000 1.407 162 I HN 0.219 nan 8.210 nan 0.000 0.501 163 L N 7.919 129.150 121.223 0.013 0.000 2.319 163 L HA 0.481 4.830 4.340 0.015 0.000 0.280 163 L C -0.461 176.412 176.870 0.006 0.000 1.099 163 L CA 0.276 55.123 54.840 0.011 0.000 0.828 163 L CB 0.501 42.565 42.059 0.008 0.000 1.150 163 L HN 0.505 nan 8.230 nan 0.000 0.442 164 I N 4.083 124.660 120.570 0.012 0.000 2.586 164 I HA 0.324 4.503 4.170 0.015 0.000 0.288 164 I C -1.037 175.093 176.117 0.021 0.000 1.147 164 I CA -0.414 60.892 61.300 0.010 0.000 1.047 164 I CB 1.537 39.542 38.000 0.008 0.000 1.244 164 I HN 0.648 nan 8.210 nan 0.000 0.429 165 E N 7.449 127.661 120.200 0.021 0.000 2.197 165 E HA 0.543 4.903 4.350 0.015 0.000 0.281 165 E C -1.217 175.407 176.600 0.040 0.000 0.995 165 E CA -0.628 55.793 56.400 0.036 0.000 0.808 165 E CB 1.560 31.277 29.700 0.028 0.000 1.093 165 E HN 0.488 nan 8.360 nan 0.000 0.394 166 I N 3.534 124.143 120.570 0.064 0.000 2.439 166 I HA 0.156 4.335 4.170 0.015 0.000 0.283 166 I C -0.300 175.865 176.117 0.081 0.000 1.023 166 I CA -0.787 60.539 61.300 0.044 0.000 1.100 166 I CB 1.362 39.370 38.000 0.013 0.000 1.238 166 I HN 0.700 nan 8.210 nan 0.000 0.445 167 C N 5.320 124.661 119.300 0.069 0.000 4.028 167 C HA -0.158 4.312 4.460 0.015 0.000 0.300 167 C C 1.696 176.819 174.990 0.222 0.000 1.399 167 C CA 0.710 59.789 59.018 0.103 0.000 2.051 167 C CB -2.532 25.241 27.740 0.054 0.000 1.318 167 C HN 1.320 nan 8.230 nan 0.000 0.696 168 G N -0.939 107.945 108.800 0.140 0.000 2.220 168 G HA2 -0.280 3.689 3.960 0.015 0.000 0.269 168 G HA3 -0.280 3.689 3.960 0.015 0.000 0.269 168 G C -0.258 174.675 174.900 0.056 0.000 0.977 168 G CA 0.841 45.992 45.100 0.086 0.000 0.634 168 G HN 0.908 nan 8.290 nan 0.000 0.539 169 H N 1.089 120.161 119.070 0.003 0.000 2.652 169 H HA 0.517 5.082 4.556 0.015 0.000 0.298 169 H C 0.571 175.900 175.328 0.003 0.000 1.076 169 H CA -0.192 55.858 56.048 0.003 0.000 1.360 169 H CB 0.800 30.564 29.762 0.004 0.000 1.421 169 H HN 0.224 nan 8.280 nan 0.000 0.464 170 K N 2.322 122.763 120.400 0.067 0.000 2.322 170 K HA 0.586 4.916 4.320 0.015 0.000 0.283 170 K C -0.329 176.303 176.600 0.054 0.000 1.042 170 K CA -0.323 55.991 56.287 0.045 0.000 0.958 170 K CB 0.934 33.443 32.500 0.015 0.000 0.984 170 K HN 0.672 nan 8.250 nan 0.000 0.473 171 A N 3.691 126.538 122.820 0.046 0.000 2.515 171 A HA 0.728 5.058 4.320 0.015 0.000 0.296 171 A C -1.028 176.575 177.584 0.031 0.000 1.094 171 A CA -0.843 51.219 52.037 0.041 0.000 0.718 171 A CB 1.077 20.103 19.000 0.042 0.000 1.307 171 A HN 0.676 nan 8.150 nan 0.000 0.408 172 I N 1.262 121.850 120.570 0.029 0.000 2.497 172 I HA 0.634 4.813 4.170 0.015 0.000 0.284 172 I C 0.409 176.545 176.117 0.032 0.000 1.060 172 I CA -0.215 61.102 61.300 0.029 0.000 1.071 172 I CB 1.928 39.944 38.000 0.027 0.000 1.216 172 I HN 0.924 nan 8.210 nan 0.000 0.442 173 G N 3.264 112.086 108.800 0.037 0.000 2.634 173 G HA2 0.420 4.389 3.960 0.015 0.000 0.309 173 G HA3 0.420 4.389 3.960 0.015 0.000 0.309 173 G C -1.197 173.736 174.900 0.055 0.000 1.299 173 G CA -0.411 44.714 45.100 0.041 0.000 0.798 173 G HN 0.283 nan 8.290 nan 0.000 0.490 174 T N 0.365 114.954 114.554 0.058 0.000 2.851 174 T HA 0.498 4.857 4.350 0.015 0.000 0.298 174 T C -0.309 174.438 174.700 0.078 0.000 0.977 174 T CA 0.120 62.267 62.100 0.078 0.000 1.126 174 T CB 1.196 70.105 68.868 0.068 0.000 0.916 174 T HN 0.469 nan 8.240 nan 0.000 0.529 175 V N 5.152 125.133 119.914 0.112 0.000 2.577 175 V HA 0.434 4.563 4.120 0.015 0.000 0.303 175 V C -0.242 175.942 176.094 0.151 0.000 1.042 175 V CA -0.885 61.473 62.300 0.095 0.000 0.872 175 V CB 1.667 33.524 31.823 0.057 0.000 0.998 175 V HN 0.714 nan 8.190 nan 0.000 0.423 176 L N 4.793 126.078 121.223 0.103 0.000 2.343 176 L HA 0.736 5.085 4.340 0.015 0.000 0.275 176 L C -0.621 176.297 176.870 0.079 0.000 1.056 176 L CA -0.848 54.057 54.840 0.109 0.000 0.804 176 L CB 1.864 43.962 42.059 0.065 0.000 1.203 176 L HN 0.326 nan 8.230 nan 0.000 0.440 177 V N 1.354 121.319 119.914 0.084 0.000 2.540 177 V HA 0.936 5.065 4.120 0.015 0.000 0.302 177 V C 0.280 176.357 176.094 -0.028 0.000 1.035 177 V CA -0.221 62.092 62.300 0.020 0.000 0.873 177 V CB 1.404 33.246 31.823 0.031 0.000 0.992 177 V HN 1.011 nan 8.190 nan 0.000 0.428 178 G N 4.794 113.573 108.800 -0.034 0.000 2.427 178 G HA2 0.487 4.456 3.960 0.015 0.000 0.306 178 G HA3 0.487 4.456 3.960 0.015 0.000 0.306 178 G C -3.207 171.674 174.900 -0.032 0.000 1.280 178 G CA -0.530 44.546 45.100 -0.040 0.000 0.837 178 G HN 0.429 nan 8.290 nan 0.000 0.482 179 P HA 0.241 nan 4.420 nan 0.000 0.231 179 P C -0.138 177.150 177.300 -0.020 0.000 1.811 179 P CA 0.286 63.373 63.100 -0.022 0.000 1.051 179 P CB 0.341 32.031 31.700 -0.017 0.000 1.951 180 T N 2.065 116.606 114.554 -0.022 0.000 2.907 180 T HA 0.396 4.755 4.350 0.015 0.000 0.284 180 T C -1.418 173.269 174.700 -0.022 0.000 1.004 180 T CA -2.118 59.968 62.100 -0.023 0.000 1.063 180 T CB 0.835 69.689 68.868 -0.023 0.000 0.992 180 T HN -0.053 nan 8.240 nan 0.000 0.483 181 P HA 0.039 nan 4.420 nan 0.000 0.218 181 P C -0.014 177.275 177.300 -0.019 0.000 1.148 181 P CA 0.814 63.901 63.100 -0.021 0.000 0.822 181 P CB -0.023 31.663 31.700 -0.023 0.000 0.784 182 V N -6.456 113.446 119.914 -0.021 0.000 3.258 182 V HA 0.438 4.567 4.120 0.015 0.000 0.299 182 V C -1.158 174.924 176.094 -0.020 0.000 1.376 182 V CA -1.436 60.852 62.300 -0.019 0.000 1.063 182 V CB 1.509 33.321 31.823 -0.018 0.000 1.103 182 V HN -0.289 nan 8.190 nan 0.000 0.451 183 N N 1.446 120.135 118.700 -0.019 0.000 2.468 183 N HA 0.484 5.233 4.740 0.015 0.000 0.265 183 N C -0.785 174.715 175.510 -0.018 0.000 1.199 183 N CA 0.319 53.358 53.050 -0.019 0.000 0.928 183 N CB 0.855 39.331 38.487 -0.018 0.000 1.059 183 N HN 0.683 nan 8.380 nan 0.000 0.467 184 I N 3.418 123.978 120.570 -0.017 0.000 2.406 184 I HA 0.289 4.468 4.170 0.015 0.000 0.290 184 I C -0.138 175.971 176.117 -0.014 0.000 0.999 184 I CA -0.716 60.574 61.300 -0.018 0.000 1.124 184 I CB 1.571 39.559 38.000 -0.021 0.000 1.289 184 I HN 0.159 nan 8.210 nan 0.000 0.441 185 I N 5.696 126.257 120.570 -0.015 0.000 2.307 185 I HA 0.349 4.528 4.170 0.015 0.000 0.289 185 I C 0.860 176.969 176.117 -0.013 0.000 1.021 185 I CA 0.071 61.364 61.300 -0.012 0.000 1.224 185 I CB 0.685 38.676 38.000 -0.015 0.000 1.376 185 I HN 0.619 nan 8.210 nan 0.000 0.470 186 G N 5.929 114.724 108.800 -0.008 0.000 2.531 186 G HA2 0.345 4.314 3.960 0.015 0.000 0.281 186 G HA3 0.345 4.314 3.960 0.015 0.000 0.281 186 G C 0.929 175.826 174.900 -0.006 0.000 1.382 186 G CA -0.440 44.655 45.100 -0.008 0.000 1.045 186 G HN 0.559 nan 8.290 nan 0.000 0.533 187 R N 0.205 120.702 120.500 -0.004 0.000 2.096 187 R HA -0.123 4.226 4.340 0.015 0.000 0.235 187 R C 2.452 178.754 176.300 0.004 0.000 1.127 187 R CA 1.420 57.519 56.100 -0.002 0.000 0.968 187 R CB -0.263 30.037 30.300 -0.000 0.000 0.861 187 R HN 0.704 nan 8.270 nan 0.000 0.440 188 N N 1.243 119.948 118.700 0.008 0.000 2.258 188 N HA -0.202 4.547 4.740 0.015 0.000 0.187 188 N C 1.497 177.015 175.510 0.014 0.000 1.012 188 N CA 1.484 54.543 53.050 0.014 0.000 0.870 188 N CB -0.207 38.292 38.487 0.020 0.000 0.977 188 N HN 0.309 nan 8.380 nan 0.000 0.434 189 L N -0.372 120.857 121.223 0.010 0.000 2.470 189 L HA 0.219 4.568 4.340 0.015 0.000 0.219 189 L C 2.345 179.215 176.870 -0.000 0.000 1.071 189 L CA 0.037 54.882 54.840 0.009 0.000 0.850 189 L CB -0.127 41.937 42.059 0.009 0.000 1.040 189 L HN -0.006 nan 8.230 nan 0.000 0.475 190 L N 0.278 121.496 121.223 -0.008 0.000 2.131 190 L HA -0.163 4.186 4.340 0.015 0.000 0.210 190 L C 2.691 179.552 176.870 -0.014 0.000 1.092 190 L CA 1.854 56.683 54.840 -0.020 0.000 0.759 190 L CB -0.795 41.252 42.059 -0.020 0.000 0.903 190 L HN 0.411 nan 8.230 nan 0.000 0.435 191 T N -4.162 110.391 114.554 -0.002 0.000 2.995 191 T HA -0.147 4.212 4.350 0.015 0.000 0.269 191 T C 1.726 176.433 174.700 0.010 0.000 1.091 191 T CA 0.642 62.744 62.100 0.004 0.000 1.128 191 T CB -0.072 68.800 68.868 0.008 0.000 0.891 191 T HN 0.361 nan 8.240 nan 0.000 0.492 192 Q N 0.623 120.431 119.800 0.014 0.000 2.269 192 Q HA 0.202 4.551 4.340 0.015 0.000 0.201 192 Q C 2.154 178.178 176.000 0.040 0.000 0.946 192 Q CA 0.885 56.704 55.803 0.026 0.000 0.877 192 Q CB -0.127 28.629 28.738 0.029 0.000 0.963 192 Q HN 0.816 nan 8.270 nan 0.000 0.472 193 I N -4.246 116.337 120.570 0.021 0.000 3.875 193 I HA 0.371 4.550 4.170 0.015 0.000 0.329 193 I C 0.738 176.854 176.117 -0.002 0.000 1.295 193 I CA 0.458 61.771 61.300 0.022 0.000 1.129 193 I CB -0.006 37.932 38.000 -0.103 0.000 1.008 193 I HN 0.107 nan 8.210 nan 0.000 0.413 194 G N 1.773 110.577 108.800 0.006 0.000 2.198 194 G HA2 -0.299 3.670 3.960 0.015 0.000 0.257 194 G HA3 -0.299 3.670 3.960 0.015 0.000 0.257 194 G C 0.140 175.030 174.900 -0.017 0.000 1.042 194 G CA 0.134 45.237 45.100 0.005 0.000 0.791 194 G HN 0.592 nan 8.290 nan 0.000 0.502 195 C N 1.745 121.026 119.300 -0.033 0.000 2.514 195 C HA 0.845 5.314 4.460 0.015 0.000 0.392 195 C C 1.137 176.118 174.990 -0.015 0.000 1.294 195 C CA 0.754 59.750 59.018 -0.037 0.000 1.957 195 C CB -0.234 27.475 27.740 -0.051 0.000 2.541 195 C HN 1.080 nan 8.230 nan 0.000 0.569 196 T N 4.467 119.016 114.554 -0.008 0.000 2.865 196 T HA 0.604 4.964 4.350 0.015 0.000 0.294 196 T C -0.848 173.862 174.700 0.017 0.000 1.119 196 T CA -0.819 61.284 62.100 0.005 0.000 1.007 196 T CB 0.967 69.838 68.868 0.005 0.000 1.225 196 T HN 0.605 nan 8.240 nan 0.000 0.515 197 L N 1.666 122.911 121.223 0.038 0.000 2.322 197 L HA 0.604 4.953 4.340 0.015 0.000 0.279 197 L C -0.186 176.745 176.870 0.102 0.000 1.036 197 L CA -0.938 53.947 54.840 0.075 0.000 0.807 197 L CB 1.172 43.291 42.059 0.100 0.000 1.226 197 L HN 0.711 nan 8.230 nan 0.000 0.433 198 N N 3.203 121.988 118.700 0.143 0.000 2.324 198 N HA 0.622 5.371 4.740 0.015 0.000 0.285 198 N C -1.299 174.359 175.510 0.246 0.000 1.076 198 N CA -0.314 52.802 53.050 0.111 0.000 0.864 198 N CB 2.891 41.402 38.487 0.039 0.000 1.632 198 N HN 0.431 nan 8.380 nan 0.000 0.478 199 F N 0.000 119.944 119.950 -0.010 0.000 2.286 199 F HA 0.000 4.536 4.527 0.015 0.000 0.279 199 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 199 F CB 0.000 38.989 39.000 -0.017 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574