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 1ebk_1_D DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKQPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.305 177.300 0.008 0.000 1.155 101 P CA 0.000 63.115 63.100 0.026 0.000 0.800 101 P CB 0.000 31.725 31.700 0.042 0.000 0.726 102 Q N 0.754 120.564 119.800 0.017 0.000 2.331 102 Q HA 0.601 4.941 4.340 0.000 0.000 0.257 102 Q C -0.883 175.130 176.000 0.021 0.000 0.957 102 Q CA -0.439 55.372 55.803 0.014 0.000 0.923 102 Q CB 0.369 29.120 28.738 0.021 0.000 1.212 102 Q HN 0.308 nan 8.270 nan 0.000 0.443 103 I N 4.236 124.813 120.570 0.013 0.000 2.355 103 I HA 0.247 4.417 4.170 0.000 0.000 0.288 103 I C 0.564 176.692 176.117 0.018 0.000 0.999 103 I CA -0.721 60.591 61.300 0.020 0.000 1.163 103 I CB 1.676 39.681 38.000 0.008 0.000 1.316 103 I HN 0.671 nan 8.210 nan 0.000 0.454 104 T N 3.368 117.953 114.554 0.051 0.000 2.788 104 T HA 0.338 4.688 4.350 0.000 0.000 0.287 104 T C 0.337 175.045 174.700 0.012 0.000 1.007 104 T CA -0.471 61.666 62.100 0.061 0.000 1.005 104 T CB 1.334 70.330 68.868 0.214 0.000 1.012 104 T HN 0.320 nan 8.240 nan 0.000 0.530 105 L N -0.116 121.043 121.223 -0.107 0.000 3.014 105 L HA 0.410 4.750 4.340 0.000 0.000 0.263 105 L C 1.012 177.793 176.870 -0.147 0.000 1.207 105 L CA -0.582 54.174 54.840 -0.141 0.000 1.017 105 L CB -0.763 41.177 42.059 -0.199 0.000 1.360 105 L HN 0.765 nan 8.230 nan 0.000 0.560 106 W N 0.778 122.072 121.300 -0.010 0.000 2.525 106 W HA -0.049 4.611 4.660 -0.001 0.000 0.259 106 W C 0.744 177.258 176.519 -0.008 0.000 1.253 106 W CA 0.191 57.531 57.345 -0.009 0.000 1.262 106 W CB -0.105 29.352 29.460 -0.007 0.000 1.122 106 W HN -0.032 nan 8.180 nan 0.000 0.607 107 K N -0.332 120.167 120.400 0.165 0.000 2.395 107 K HA 0.270 4.590 4.320 0.000 0.000 0.247 107 K C -0.409 176.218 176.600 0.045 0.000 0.973 107 K CA -0.865 55.481 56.287 0.097 0.000 0.828 107 K CB 1.012 33.566 32.500 0.089 0.000 1.272 107 K HN -0.215 nan 8.250 nan 0.000 0.439 108 Q N 2.321 122.137 119.800 0.027 0.000 2.361 108 Q HA 0.067 4.407 4.340 0.000 0.000 0.276 108 Q C -1.759 174.246 176.000 0.009 0.000 1.022 108 Q CA -1.210 54.597 55.803 0.007 0.000 0.898 108 Q CB 0.158 28.898 28.738 0.004 0.000 1.246 108 Q HN 0.324 nan 8.270 nan 0.000 0.410 109 P HA 0.096 nan 4.420 nan 0.000 0.225 109 P C -1.024 176.278 177.300 0.002 0.000 1.813 109 P CA -0.054 63.046 63.100 -0.000 0.000 1.013 109 P CB 0.056 31.748 31.700 -0.013 0.000 1.961 110 L N 3.107 124.335 121.223 0.008 0.000 2.334 110 L HA 0.449 4.789 4.340 0.000 0.000 0.277 110 L C 0.848 177.725 176.870 0.012 0.000 1.075 110 L CA -0.585 54.260 54.840 0.008 0.000 0.804 110 L CB 1.548 43.612 42.059 0.008 0.000 1.174 110 L HN 0.129 nan 8.230 nan 0.000 0.438 111 V N -0.434 119.488 119.914 0.012 0.000 3.182 111 V HA 0.708 4.828 4.120 0.000 0.000 0.308 111 V C -0.354 175.749 176.094 0.015 0.000 1.240 111 V CA -0.762 61.549 62.300 0.018 0.000 1.063 111 V CB 1.837 33.675 31.823 0.025 0.000 1.076 111 V HN 0.723 nan 8.190 nan 0.000 0.446 112 T N 1.708 116.272 114.554 0.017 0.000 2.907 112 T HA 0.774 5.124 4.350 0.000 0.000 0.284 112 T C -0.474 174.234 174.700 0.014 0.000 1.004 112 T CA -0.257 61.850 62.100 0.011 0.000 1.063 112 T CB 0.559 69.432 68.868 0.008 0.000 0.992 112 T HN 1.147 nan 8.240 nan 0.000 0.483 113 I N 0.674 121.248 120.570 0.008 0.000 3.042 113 I HA 0.726 4.897 4.170 0.000 0.000 0.310 113 I C -1.107 175.010 176.117 -0.001 0.000 1.117 113 I CA -1.246 60.059 61.300 0.008 0.000 1.003 113 I CB 2.435 40.439 38.000 0.007 0.000 1.228 113 I HN 0.483 nan 8.210 nan 0.000 0.443 114 K N 4.197 124.595 120.400 -0.003 0.000 2.502 114 K HA 0.683 5.003 4.320 0.000 0.000 0.254 114 K C -1.884 174.707 176.600 -0.014 0.000 0.947 114 K CA -0.539 55.742 56.287 -0.009 0.000 0.834 114 K CB 1.525 34.020 32.500 -0.009 0.000 1.112 114 K HN 0.667 nan 8.250 nan 0.000 0.427 115 I N 0.857 121.413 120.570 -0.023 0.000 2.647 115 I HA 0.445 4.615 4.170 0.000 0.000 0.295 115 I C 0.810 176.899 176.117 -0.047 0.000 1.078 115 I CA -0.742 60.537 61.300 -0.036 0.000 1.048 115 I CB 1.806 39.778 38.000 -0.047 0.000 1.239 115 I HN 0.689 nan 8.210 nan 0.000 0.421 116 G N 2.875 111.641 108.800 -0.056 0.000 2.269 116 G HA2 0.089 4.049 3.960 0.000 0.000 0.277 116 G HA3 0.089 4.049 3.960 0.000 0.000 0.277 116 G C 1.157 176.034 174.900 -0.038 0.000 1.008 116 G CA 0.872 45.937 45.100 -0.059 0.000 0.774 116 G HN 2.227 nan 8.290 nan 0.000 0.511 117 G N -1.725 107.058 108.800 -0.029 0.000 2.234 117 G HA2 -0.158 3.802 3.960 0.000 0.000 0.260 117 G HA3 -0.158 3.802 3.960 0.000 0.000 0.260 117 G C 0.455 175.344 174.900 -0.019 0.000 0.987 117 G CA 1.455 46.542 45.100 -0.021 0.000 0.625 117 G HN 1.999 nan 8.290 nan 0.000 0.532 118 Q N 0.436 120.223 119.800 -0.023 0.000 2.248 118 Q HA 0.811 5.151 4.340 0.000 0.000 0.263 118 Q C -0.143 175.847 176.000 -0.017 0.000 1.007 118 Q CA -1.295 54.497 55.803 -0.019 0.000 0.877 118 Q CB 1.703 30.429 28.738 -0.020 0.000 1.315 118 Q HN 0.078 nan 8.270 nan 0.000 0.454 119 L N 1.519 122.734 121.223 -0.013 0.000 2.418 119 L HA 0.517 4.857 4.340 0.000 0.000 0.265 119 L C -0.089 176.774 176.870 -0.011 0.000 1.143 119 L CA 0.335 55.169 54.840 -0.010 0.000 0.809 119 L CB 0.662 42.716 42.059 -0.007 0.000 1.124 119 L HN 0.828 nan 8.230 nan 0.000 0.456 120 K N 0.677 121.072 120.400 -0.008 0.000 2.597 120 K HA 0.284 4.604 4.320 0.000 0.000 0.282 120 K C -1.374 175.224 176.600 -0.004 0.000 0.975 120 K CA -0.736 55.546 56.287 -0.008 0.000 0.867 120 K CB 2.515 35.008 32.500 -0.012 0.000 1.465 120 K HN 0.541 nan 8.250 nan 0.000 0.417 121 E N 1.073 121.271 120.200 -0.003 0.000 2.179 121 E HA 0.686 5.036 4.350 0.000 0.000 0.275 121 E C -1.658 174.942 176.600 -0.001 0.000 0.945 121 E CA -0.616 55.784 56.400 -0.000 0.000 0.792 121 E CB 1.623 31.323 29.700 0.000 0.000 1.125 121 E HN 0.614 nan 8.360 nan 0.000 0.397 122 A N 3.843 126.664 122.820 0.001 0.000 2.556 122 A HA 0.543 4.863 4.320 0.000 0.000 0.294 122 A C -1.782 175.802 177.584 -0.000 0.000 1.091 122 A CA -0.743 51.294 52.037 -0.000 0.000 0.704 122 A CB 1.308 20.308 19.000 0.000 0.000 1.300 122 A HN 0.585 nan 8.150 nan 0.000 0.406 123 L N 1.246 122.467 121.223 -0.004 0.000 2.275 123 L HA 0.501 4.841 4.340 0.000 0.000 0.288 123 L C -0.959 175.906 176.870 -0.009 0.000 1.046 123 L CA -0.539 54.297 54.840 -0.006 0.000 0.805 123 L CB 1.025 43.078 42.059 -0.010 0.000 1.193 123 L HN 0.601 nan 8.230 nan 0.000 0.426 124 L N 5.027 126.243 121.223 -0.011 0.000 2.485 124 L HA 0.192 4.532 4.340 0.000 0.000 0.279 124 L C -0.248 176.608 176.870 -0.023 0.000 1.124 124 L CA 0.478 55.308 54.840 -0.016 0.000 0.888 124 L CB -0.244 41.803 42.059 -0.019 0.000 1.217 124 L HN 0.490 nan 8.230 nan 0.000 0.464 125 D N 1.621 122.008 120.400 -0.022 0.000 2.441 125 D HA 0.212 4.852 4.640 0.000 0.000 0.231 125 D C 0.882 177.164 176.300 -0.030 0.000 1.073 125 D CA -0.218 53.766 54.000 -0.027 0.000 0.850 125 D CB 1.207 41.993 40.800 -0.023 0.000 1.062 125 D HN 0.494 nan 8.370 nan 0.000 0.524 126 T N 1.523 116.054 114.554 -0.038 0.000 2.995 126 T HA 0.055 4.405 4.350 0.000 0.000 0.269 126 T C 1.656 176.332 174.700 -0.039 0.000 1.091 126 T CA 0.698 62.773 62.100 -0.042 0.000 1.128 126 T CB 0.211 69.047 68.868 -0.054 0.000 0.891 126 T HN 0.491 nan 8.240 nan 0.000 0.492 127 G N 0.590 109.367 108.800 -0.039 0.000 2.985 127 G HA2 0.473 4.433 3.960 0.000 0.000 0.209 127 G HA3 0.473 4.433 3.960 0.000 0.000 0.209 127 G C 0.291 175.172 174.900 -0.031 0.000 1.165 127 G CA 0.082 45.160 45.100 -0.038 0.000 0.776 127 G HN 0.620 nan 8.290 nan 0.000 0.541 128 A N 0.071 122.876 122.820 -0.025 0.000 2.342 128 A HA 0.581 4.901 4.320 0.000 0.000 0.323 128 A C 0.480 178.058 177.584 -0.011 0.000 1.125 128 A CA -0.524 51.502 52.037 -0.018 0.000 0.785 128 A CB 1.230 20.221 19.000 -0.016 0.000 1.221 128 A HN 0.008 nan 8.150 nan 0.000 0.463 129 D N 0.654 121.050 120.400 -0.005 0.000 2.149 129 D HA -0.020 4.620 4.640 0.000 0.000 0.201 129 D C 0.085 176.390 176.300 0.008 0.000 0.972 129 D CA 1.494 55.495 54.000 0.002 0.000 0.835 129 D CB 0.229 41.034 40.800 0.008 0.000 0.966 129 D HN 0.656 nan 8.370 nan 0.000 0.476 130 D N -0.517 119.889 120.400 0.011 0.000 2.525 130 D HA 0.300 4.940 4.640 0.000 0.000 0.249 130 D C -0.324 175.985 176.300 0.015 0.000 1.072 130 D CA -0.350 53.661 54.000 0.018 0.000 1.067 130 D CB 1.372 42.188 40.800 0.027 0.000 1.282 130 D HN -0.257 nan 8.370 nan 0.000 0.587 131 T N 0.464 115.032 114.554 0.022 0.000 2.779 131 T HA 0.461 4.811 4.350 0.000 0.000 0.280 131 T C -0.660 174.057 174.700 0.027 0.000 0.987 131 T CA -0.591 61.521 62.100 0.020 0.000 0.966 131 T CB 1.250 70.132 68.868 0.023 0.000 0.933 131 T HN 0.216 nan 8.240 nan 0.000 0.442 132 V N 5.713 125.638 119.914 0.019 0.000 2.686 132 V HA 0.690 4.810 4.120 0.000 0.000 0.306 132 V C -1.618 174.483 176.094 0.011 0.000 1.065 132 V CA -0.904 61.408 62.300 0.020 0.000 0.894 132 V CB 1.285 33.117 31.823 0.016 0.000 1.004 132 V HN 0.726 nan 8.190 nan 0.000 0.424 133 I N 3.705 124.282 120.570 0.011 0.000 2.693 133 I HA 0.602 4.772 4.170 0.000 0.000 0.303 133 I C 0.384 176.497 176.117 -0.006 0.000 1.025 133 I CA -0.743 60.556 61.300 -0.001 0.000 1.086 133 I CB 1.731 39.727 38.000 -0.007 0.000 1.268 133 I HN 0.630 nan 8.210 nan 0.000 0.440 134 E N 2.300 122.493 120.200 -0.012 0.000 2.404 134 E HA -0.011 4.339 4.350 0.000 0.000 0.261 134 E C -0.074 176.513 176.600 -0.022 0.000 1.074 134 E CA -0.164 56.226 56.400 -0.016 0.000 0.917 134 E CB 0.662 30.353 29.700 -0.015 0.000 0.965 134 E HN 0.326 nan 8.360 nan 0.000 0.433 135 E N 2.387 122.570 120.200 -0.028 0.000 2.694 135 E HA -0.072 4.278 4.350 0.000 0.000 0.250 135 E C 0.002 176.582 176.600 -0.035 0.000 0.963 135 E CA 0.746 57.123 56.400 -0.038 0.000 0.949 135 E CB -0.083 29.587 29.700 -0.049 0.000 0.911 135 E HN 0.376 nan 8.360 nan 0.000 0.500 136 M N 0.174 119.751 119.600 -0.038 0.000 2.924 136 M HA 0.430 4.910 4.480 0.000 0.000 0.271 136 M C -0.775 175.499 176.300 -0.044 0.000 1.280 136 M CA -0.995 54.281 55.300 -0.040 0.000 0.813 136 M CB 1.522 34.094 32.600 -0.047 0.000 1.658 136 M HN -0.050 nan 8.290 nan 0.000 0.467 137 S N 1.788 117.462 115.700 -0.042 0.000 2.430 137 S HA 0.665 5.135 4.470 0.000 0.000 0.289 137 S C -0.715 173.829 174.600 -0.093 0.000 1.143 137 S CA -0.723 57.458 58.200 -0.032 0.000 1.067 137 S CB 0.306 63.501 63.200 -0.008 0.000 0.964 137 S HN 0.507 nan 8.310 nan 0.000 0.485 138 L N 4.336 125.462 121.223 -0.162 0.000 2.362 138 L HA 0.470 4.811 4.340 0.000 0.000 0.275 138 L C -2.452 174.303 176.870 -0.192 0.000 0.998 138 L CA -2.448 52.187 54.840 -0.342 0.000 0.820 138 L CB 2.149 43.673 42.059 -0.891 0.000 1.270 138 L HN 0.380 nan 8.230 nan 0.000 0.415 139 P HA 0.380 nan 4.420 nan 0.000 0.268 139 P C -0.350 176.998 177.300 0.080 0.000 1.205 139 P CA 0.173 63.280 63.100 0.013 0.000 0.771 139 P CB 0.834 32.534 31.700 -0.000 0.000 0.858 140 G N 1.159 110.074 108.800 0.192 0.000 2.484 140 G HA2 -0.047 3.913 3.960 0.000 0.000 0.685 140 G HA3 -0.047 3.913 3.960 0.000 0.000 0.685 140 G C -1.112 174.011 174.900 0.373 0.000 1.294 140 G CA -1.103 44.156 45.100 0.265 0.000 0.879 140 G HN 0.510 nan 8.290 nan 0.000 0.646 141 R N 0.031 120.639 120.500 0.180 0.000 2.539 141 R HA 0.552 4.892 4.340 0.000 0.000 0.275 141 R C 0.474 176.757 176.300 -0.030 0.000 1.077 141 R CA 0.070 56.163 56.100 -0.011 0.000 1.097 141 R CB 0.756 30.990 30.300 -0.111 0.000 1.018 141 R HN 0.675 nan 8.270 nan 0.000 0.483 142 W N 1.041 122.202 121.300 -0.231 0.000 2.929 142 W HA 0.509 5.170 4.660 0.002 0.000 0.345 142 W C -1.225 175.138 176.519 -0.261 0.000 1.151 142 W CA -1.173 55.883 57.345 -0.481 0.000 1.111 142 W CB 0.737 29.554 29.460 -1.071 0.000 1.449 142 W HN 0.434 nan 8.180 nan 0.000 0.572 143 K N 1.403 121.869 120.400 0.111 0.000 2.471 143 K HA 0.430 4.751 4.320 0.000 0.000 0.252 143 K C -2.800 173.952 176.600 0.253 0.000 0.938 143 K CA -1.842 54.489 56.287 0.073 0.000 0.796 143 K CB 2.499 34.992 32.500 -0.011 0.000 1.161 143 K HN 0.005 nan 8.250 nan 0.000 0.425 144 P HA 0.049 nan 4.420 nan 0.000 0.268 144 P C -1.009 176.355 177.300 0.107 0.000 1.204 144 P CA -0.035 63.211 63.100 0.244 0.000 0.768 144 P CB 0.742 32.590 31.700 0.248 0.000 0.842 145 K N 2.349 122.792 120.400 0.072 0.000 2.522 145 K HA 0.588 4.908 4.320 0.000 0.000 0.275 145 K C -0.335 176.292 176.600 0.044 0.000 1.006 145 K CA -0.831 55.485 56.287 0.048 0.000 0.890 145 K CB 1.824 34.354 32.500 0.051 0.000 1.475 145 K HN 0.461 nan 8.250 nan 0.000 0.441 146 M N 2.178 121.807 119.600 0.048 0.000 2.465 146 M HA 0.566 5.046 4.480 0.000 0.000 0.316 146 M C -0.291 176.103 176.300 0.157 0.000 1.121 146 M CA -0.756 54.592 55.300 0.081 0.000 0.934 146 M CB 1.498 34.100 32.600 0.003 0.000 1.692 146 M HN 0.642 nan 8.290 nan 0.000 0.444 147 I N -0.937 119.766 120.570 0.221 0.000 2.894 147 I HA 1.039 5.209 4.170 0.000 0.000 0.302 147 I C -0.426 175.809 176.117 0.197 0.000 1.188 147 I CA -0.756 60.666 61.300 0.203 0.000 1.014 147 I CB 2.579 40.635 38.000 0.092 0.000 1.242 147 I HN 0.651 nan 8.210 nan 0.000 0.430 148 G N 1.067 109.866 108.800 -0.001 0.000 2.733 148 G HA2 0.874 4.834 3.960 0.000 0.000 0.288 148 G HA3 0.874 4.834 3.960 0.000 0.000 0.288 148 G C -0.899 173.848 174.900 -0.255 0.000 1.373 148 G CA -0.471 44.417 45.100 -0.353 0.000 0.895 148 G HN 1.170 nan 8.290 nan 0.000 0.479 149 G N -1.261 107.371 108.800 -0.280 0.000 2.635 149 G HA2 0.440 4.401 3.960 0.000 0.000 0.194 149 G HA3 0.440 4.401 3.960 0.000 0.000 0.194 149 G C -1.062 173.730 174.900 -0.181 0.000 1.198 149 G CA -0.599 44.395 45.100 -0.177 0.000 0.972 149 G HN 0.560 nan 8.290 nan 0.000 0.520 150 I N 1.703 122.202 120.570 -0.118 0.000 2.882 150 I HA 0.424 4.594 4.170 0.000 0.000 0.286 150 I C 1.891 177.950 176.117 -0.096 0.000 1.139 150 I CA 1.781 63.022 61.300 -0.099 0.000 1.379 150 I CB 0.467 38.427 38.000 -0.067 0.000 1.410 150 I HN 1.561 nan 8.210 nan 0.000 0.594 151 G N 3.495 112.248 108.800 -0.079 0.000 2.640 151 G HA2 -0.140 3.820 3.960 0.000 0.000 0.226 151 G HA3 -0.140 3.820 3.960 0.000 0.000 0.226 151 G C 0.585 175.441 174.900 -0.073 0.000 1.222 151 G CA 0.300 45.364 45.100 -0.059 0.000 0.729 151 G HN 1.637 nan 8.290 nan 0.000 0.516 152 G N -1.288 107.428 108.800 -0.139 0.000 2.366 152 G HA2 0.485 4.445 3.960 0.000 0.000 0.190 152 G HA3 0.485 4.445 3.960 0.000 0.000 0.190 152 G C -0.923 173.801 174.900 -0.293 0.000 1.299 152 G CA -0.138 44.845 45.100 -0.196 0.000 1.056 152 G HN 0.984 nan 8.290 nan 0.000 0.468 153 F N 1.148 121.096 119.950 -0.004 0.000 2.458 153 F HA 0.799 5.326 4.527 -0.001 0.000 0.330 153 F C 0.806 176.603 175.800 -0.005 0.000 1.082 153 F CA -0.541 57.457 58.000 -0.003 0.000 0.995 153 F CB 1.958 40.957 39.000 -0.001 0.000 1.170 153 F HN 0.592 nan 8.300 nan 0.000 0.478 154 I N -0.365 120.318 120.570 0.189 0.000 2.686 154 I HA 0.528 4.699 4.170 0.000 0.000 0.295 154 I C -1.358 174.809 176.117 0.082 0.000 1.114 154 I CA -0.995 60.364 61.300 0.098 0.000 1.038 154 I CB 2.207 40.235 38.000 0.046 0.000 1.238 154 I HN 0.439 nan 8.210 nan 0.000 0.420 155 K N 4.713 125.140 120.400 0.045 0.000 2.185 155 K HA 0.648 4.968 4.320 0.000 0.000 0.271 155 K C -0.581 176.017 176.600 -0.003 0.000 1.013 155 K CA -0.575 55.726 56.287 0.023 0.000 0.943 155 K CB 1.967 34.472 32.500 0.008 0.000 0.998 155 K HN 0.617 nan 8.250 nan 0.000 0.468 156 V N -0.953 118.954 119.914 -0.012 0.000 3.232 156 V HA 0.568 4.688 4.120 0.000 0.000 0.303 156 V C -1.402 174.646 176.094 -0.077 0.000 1.311 156 V CA -1.468 60.805 62.300 -0.045 0.000 1.061 156 V CB 1.927 33.748 31.823 -0.003 0.000 1.085 156 V HN 0.882 nan 8.190 nan 0.000 0.447 157 R N 1.382 121.788 120.500 -0.156 0.000 2.343 157 R HA 0.621 4.961 4.340 0.000 0.000 0.320 157 R C -0.516 175.722 176.300 -0.104 0.000 0.956 157 R CA -0.564 55.400 56.100 -0.227 0.000 0.836 157 R CB 1.798 31.595 30.300 -0.838 0.000 1.151 157 R HN 0.896 nan 8.270 nan 0.000 0.450 158 Q N 3.707 123.504 119.800 -0.006 0.000 2.294 158 Q HA 0.143 4.483 4.340 0.000 0.000 0.257 158 Q C -1.418 174.584 176.000 0.004 0.000 0.955 158 Q CA -0.452 55.373 55.803 0.037 0.000 0.936 158 Q CB 0.681 29.454 28.738 0.059 0.000 1.188 158 Q HN 0.681 nan 8.270 nan 0.000 0.420 159 Y N 2.873 123.245 120.300 0.120 0.000 2.328 159 Y HA 0.256 4.805 4.550 -0.001 0.000 0.337 159 Y C -0.169 175.777 175.900 0.077 0.000 0.966 159 Y CA -0.817 57.355 58.100 0.120 0.000 1.136 159 Y CB 1.431 39.952 38.460 0.101 0.000 1.170 159 Y HN 0.602 nan 8.280 nan 0.000 0.470 160 D N 3.190 123.711 120.400 0.200 0.000 2.253 160 D HA 0.133 4.773 4.640 0.000 0.000 0.249 160 D C -0.257 176.111 176.300 0.113 0.000 1.049 160 D CA 0.012 54.087 54.000 0.125 0.000 0.929 160 D CB 1.076 41.925 40.800 0.081 0.000 1.176 160 D HN 0.477 nan 8.370 nan 0.000 0.437 161 Q N 0.151 119.999 119.800 0.079 0.000 2.452 161 Q HA -0.175 4.165 4.340 0.000 0.000 0.318 161 Q C -0.509 175.524 176.000 0.055 0.000 1.386 161 Q CA 0.561 56.400 55.803 0.059 0.000 0.872 161 Q CB -1.581 27.186 28.738 0.049 0.000 1.151 161 Q HN 0.369 nan 8.270 nan 0.000 0.417 162 I N 1.185 121.787 120.570 0.055 0.000 2.395 162 I HA 0.279 4.449 4.170 0.000 0.000 0.289 162 I C 1.236 177.364 176.117 0.019 0.000 1.023 162 I CA -1.114 60.205 61.300 0.030 0.000 1.350 162 I CB 0.695 38.709 38.000 0.024 0.000 1.409 162 I HN 0.167 nan 8.210 nan 0.000 0.507 163 I N 7.373 127.948 120.570 0.008 0.000 2.352 163 I HA 0.301 4.471 4.170 0.000 0.000 0.290 163 I C -0.257 175.861 176.117 0.002 0.000 1.036 163 I CA -0.249 61.056 61.300 0.008 0.000 1.336 163 I CB 0.470 38.473 38.000 0.005 0.000 1.407 163 I HN 0.334 nan 8.210 nan 0.000 0.497 164 I N 5.465 126.041 120.570 0.009 0.000 2.647 164 I HA 0.383 4.553 4.170 0.000 0.000 0.295 164 I C -0.347 175.780 176.117 0.017 0.000 1.078 164 I CA -0.515 60.789 61.300 0.007 0.000 1.048 164 I CB 2.080 40.086 38.000 0.011 0.000 1.239 164 I HN 0.496 nan 8.210 nan 0.000 0.421 165 E N 5.606 125.815 120.200 0.014 0.000 2.165 165 E HA 0.549 4.899 4.350 0.000 0.000 0.266 165 E C -1.305 175.315 176.600 0.033 0.000 0.889 165 E CA -0.648 55.765 56.400 0.022 0.000 0.756 165 E CB 1.854 31.556 29.700 0.004 0.000 1.131 165 E HN 0.677 nan 8.360 nan 0.000 0.411 166 I N 3.233 123.842 120.570 0.064 0.000 2.405 166 I HA 0.506 4.676 4.170 0.000 0.000 0.280 166 I C -0.269 175.923 176.117 0.126 0.000 1.027 166 I CA -0.172 61.171 61.300 0.071 0.000 1.161 166 I CB 0.608 38.640 38.000 0.054 0.000 1.300 166 I HN 0.775 nan 8.210 nan 0.000 0.463 167 A N 4.490 127.364 122.820 0.090 0.000 2.800 167 A HA -0.064 4.256 4.320 0.000 0.000 0.292 167 A C 1.385 179.012 177.584 0.071 0.000 1.474 167 A CA 0.988 53.089 52.037 0.107 0.000 0.744 167 A CB -2.176 16.919 19.000 0.159 0.000 1.044 167 A HN 2.402 nan 8.150 nan 0.000 0.489 168 G N -1.391 107.397 108.800 -0.020 0.000 2.166 168 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 168 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 168 G C -0.038 174.691 174.900 -0.285 0.000 0.986 168 G CA 0.855 45.869 45.100 -0.143 0.000 0.683 168 G HN 1.693 nan 8.290 nan 0.000 0.527 169 H N -0.156 118.915 119.070 0.001 0.000 2.511 169 H HA 0.465 5.021 4.556 -0.000 0.000 0.328 169 H C 0.260 175.589 175.328 0.002 0.000 1.044 169 H CA -0.640 55.409 56.048 0.002 0.000 1.212 169 H CB 1.808 31.571 29.762 0.003 0.000 1.428 169 H HN 0.162 nan 8.280 nan 0.000 0.483 170 K N 1.956 122.406 120.400 0.083 0.000 2.218 170 K HA 0.542 4.862 4.320 0.000 0.000 0.276 170 K C -0.927 175.709 176.600 0.060 0.000 1.022 170 K CA -0.368 55.951 56.287 0.053 0.000 0.946 170 K CB 0.726 33.242 32.500 0.027 0.000 1.000 170 K HN 0.760 nan 8.250 nan 0.000 0.468 171 A N 3.546 126.392 122.820 0.043 0.000 2.566 171 A HA 0.768 5.088 4.320 0.000 0.000 0.292 171 A C -1.635 175.966 177.584 0.028 0.000 1.112 171 A CA -0.757 51.301 52.037 0.035 0.000 0.707 171 A CB 1.025 20.045 19.000 0.033 0.000 1.302 171 A HN 0.783 nan 8.150 nan 0.000 0.409 172 I N -0.286 120.300 120.570 0.026 0.000 2.560 172 I HA 0.759 4.929 4.170 0.000 0.000 0.283 172 I C -0.159 175.976 176.117 0.029 0.000 1.115 172 I CA 0.699 62.014 61.300 0.026 0.000 1.066 172 I CB 1.459 39.473 38.000 0.023 0.000 1.221 172 I HN 1.332 nan 8.210 nan 0.000 0.450 173 G N 3.714 112.535 108.800 0.034 0.000 2.677 173 G HA2 0.444 4.404 3.960 0.000 0.000 0.283 173 G HA3 0.444 4.404 3.960 0.000 0.000 0.283 173 G C -1.266 173.667 174.900 0.054 0.000 1.221 173 G CA -0.506 44.618 45.100 0.040 0.000 0.851 173 G HN 0.443 nan 8.290 nan 0.000 0.504 174 T N 0.481 115.068 114.554 0.056 0.000 2.832 174 T HA 0.550 4.900 4.350 0.000 0.000 0.296 174 T C -0.309 174.437 174.700 0.076 0.000 0.968 174 T CA -0.012 62.134 62.100 0.075 0.000 1.107 174 T CB 1.391 70.298 68.868 0.066 0.000 0.916 174 T HN 0.458 nan 8.240 nan 0.000 0.517 175 V N 4.580 124.559 119.914 0.108 0.000 2.735 175 V HA 0.537 4.657 4.120 0.000 0.000 0.310 175 V C -0.459 175.722 176.094 0.145 0.000 1.061 175 V CA -0.938 61.422 62.300 0.101 0.000 0.913 175 V CB 1.937 33.808 31.823 0.081 0.000 1.005 175 V HN 0.708 nan 8.190 nan 0.000 0.428 176 L N 4.165 125.451 121.223 0.105 0.000 2.341 176 L HA 0.725 5.066 4.340 0.000 0.000 0.278 176 L C -0.909 176.013 176.870 0.087 0.000 1.005 176 L CA -0.858 54.042 54.840 0.100 0.000 0.818 176 L CB 2.057 44.152 42.059 0.060 0.000 1.259 176 L HN 0.314 nan 8.230 nan 0.000 0.418 177 V N 1.951 121.921 119.914 0.093 0.000 2.448 177 V HA 0.936 5.056 4.120 0.000 0.000 0.295 177 V C 0.325 176.407 176.094 -0.020 0.000 1.025 177 V CA -0.168 62.161 62.300 0.049 0.000 0.859 177 V CB 1.352 33.237 31.823 0.104 0.000 0.988 177 V HN 1.005 nan 8.190 nan 0.000 0.431 178 G N 5.158 113.943 108.800 -0.024 0.000 2.490 178 G HA2 0.476 4.436 3.960 0.000 0.000 0.308 178 G HA3 0.476 4.436 3.960 0.000 0.000 0.308 178 G C -3.130 171.755 174.900 -0.025 0.000 1.286 178 G CA -0.522 44.554 45.100 -0.040 0.000 0.825 178 G HN 0.385 nan 8.290 nan 0.000 0.479 179 P HA 0.201 nan 4.420 nan 0.000 0.220 179 P C 0.126 177.420 177.300 -0.010 0.000 1.806 179 P CA 0.235 63.325 63.100 -0.015 0.000 0.976 179 P CB 0.032 31.723 31.700 -0.014 0.000 1.952 180 T N 2.281 116.829 114.554 -0.009 0.000 2.897 180 T HA 0.242 4.592 4.350 0.000 0.000 0.294 180 T C -1.050 173.644 174.700 -0.010 0.000 1.004 180 T CA -1.904 60.191 62.100 -0.009 0.000 1.106 180 T CB 0.651 69.515 68.868 -0.007 0.000 0.949 180 T HN 0.101 nan 8.240 nan 0.000 0.520 181 P HA 0.084 nan 4.420 nan 0.000 0.222 181 P C -0.121 177.173 177.300 -0.010 0.000 1.153 181 P CA 0.458 63.552 63.100 -0.011 0.000 0.798 181 P CB 0.252 31.945 31.700 -0.012 0.000 0.796 182 V N 0.460 120.367 119.914 -0.011 0.000 2.925 182 V HA 0.269 4.389 4.120 0.000 0.000 0.311 182 V C -0.334 175.755 176.094 -0.009 0.000 1.104 182 V CA -1.027 61.268 62.300 -0.009 0.000 0.954 182 V CB 2.074 33.891 31.823 -0.010 0.000 1.022 182 V HN -0.103 nan 8.190 nan 0.000 0.427 183 N N 4.301 122.997 118.700 -0.007 0.000 2.442 183 N HA 0.459 5.199 4.740 0.000 0.000 0.265 183 N C -0.547 174.960 175.510 -0.005 0.000 1.138 183 N CA 0.019 53.065 53.050 -0.006 0.000 0.956 183 N CB 1.065 39.549 38.487 -0.006 0.000 1.067 183 N HN 0.772 nan 8.380 nan 0.000 0.474 184 I N -1.099 119.469 120.570 -0.004 0.000 2.509 184 I HA 0.491 4.661 4.170 0.000 0.000 0.293 184 I C -0.690 175.426 176.117 -0.002 0.000 1.020 184 I CA -1.033 60.264 61.300 -0.005 0.000 1.088 184 I CB 1.610 39.604 38.000 -0.009 0.000 1.267 184 I HN 0.031 nan 8.210 nan 0.000 0.430 185 I N 5.458 126.027 120.570 -0.003 0.000 2.287 185 I HA 0.417 4.587 4.170 0.000 0.000 0.290 185 I C 1.033 177.147 176.117 -0.005 0.000 1.069 185 I CA -0.030 61.269 61.300 -0.000 0.000 1.237 185 I CB 0.112 38.112 38.000 -0.000 0.000 1.418 185 I HN 0.882 nan 8.210 nan 0.000 0.481 186 G N 5.789 114.588 108.800 -0.001 0.000 2.543 186 G HA2 0.309 4.269 3.960 0.000 0.000 0.290 186 G HA3 0.309 4.269 3.960 0.000 0.000 0.290 186 G C 0.994 175.891 174.900 -0.006 0.000 1.310 186 G CA -0.536 44.561 45.100 -0.005 0.000 1.025 186 G HN 0.575 nan 8.290 nan 0.000 0.502 187 R N 0.246 120.741 120.500 -0.008 0.000 2.139 187 R HA -0.167 4.173 4.340 0.000 0.000 0.243 187 R C 2.360 178.659 176.300 -0.002 0.000 1.145 187 R CA 1.493 57.588 56.100 -0.008 0.000 0.976 187 R CB -0.343 29.952 30.300 -0.010 0.000 0.866 187 R HN 0.712 nan 8.270 nan 0.000 0.449 188 N N 1.194 119.896 118.700 0.005 0.000 2.137 188 N HA -0.204 4.536 4.740 0.000 0.000 0.190 188 N C 1.420 176.936 175.510 0.011 0.000 1.017 188 N CA 1.609 54.665 53.050 0.011 0.000 0.859 188 N CB -0.141 38.357 38.487 0.018 0.000 1.002 188 N HN 0.183 nan 8.380 nan 0.000 0.428 189 L N 0.326 121.554 121.223 0.009 0.000 2.362 189 L HA 0.299 4.639 4.340 0.000 0.000 0.204 189 L C 2.539 179.409 176.870 -0.000 0.000 1.060 189 L CA 0.354 55.200 54.840 0.009 0.000 0.827 189 L CB -0.651 41.416 42.059 0.013 0.000 1.027 189 L HN 0.047 nan 8.230 nan 0.000 0.474 190 L N -0.402 120.816 121.223 -0.008 0.000 2.079 190 L HA -0.249 4.091 4.340 0.000 0.000 0.210 190 L C 2.487 179.343 176.870 -0.022 0.000 1.081 190 L CA 1.907 56.735 54.840 -0.021 0.000 0.752 190 L CB -1.255 40.790 42.059 -0.025 0.000 0.896 190 L HN 0.461 nan 8.230 nan 0.000 0.433 191 T N -3.272 111.275 114.554 -0.012 0.000 2.788 191 T HA -0.235 4.115 4.350 0.000 0.000 0.268 191 T C 1.776 176.472 174.700 -0.007 0.000 1.044 191 T CA 1.020 63.114 62.100 -0.010 0.000 1.139 191 T CB -0.322 68.544 68.868 -0.003 0.000 0.867 191 T HN 0.381 nan 8.240 nan 0.000 0.454 192 Q N 1.160 120.959 119.800 -0.001 0.000 2.096 192 Q HA -0.028 4.312 4.340 0.000 0.000 0.204 192 Q C 2.438 178.439 176.000 0.002 0.000 0.982 192 Q CA 1.714 57.521 55.803 0.006 0.000 0.850 192 Q CB -0.505 28.241 28.738 0.014 0.000 0.901 192 Q HN 0.859 nan 8.270 nan 0.000 0.422 193 I N -3.329 117.232 120.570 -0.016 0.000 3.735 193 I HA 0.317 4.487 4.170 0.000 0.000 0.310 193 I C 0.704 176.769 176.117 -0.087 0.000 1.270 193 I CA 0.485 61.756 61.300 -0.048 0.000 1.207 193 I CB -0.292 37.654 38.000 -0.091 0.000 1.013 193 I HN 0.157 nan 8.210 nan 0.000 0.452 194 G N 1.807 110.577 108.800 -0.051 0.000 2.225 194 G HA2 -0.177 3.783 3.960 0.000 0.000 0.264 194 G HA3 -0.177 3.783 3.960 0.000 0.000 0.264 194 G C 0.233 175.096 174.900 -0.061 0.000 1.060 194 G CA 0.046 45.117 45.100 -0.047 0.000 0.833 194 G HN 0.960 nan 8.290 nan 0.000 0.498 195 A N 0.121 122.905 122.820 -0.061 0.000 2.328 195 A HA 0.817 5.137 4.320 0.000 0.000 0.284 195 A C 0.588 178.147 177.584 -0.041 0.000 1.160 195 A CA 0.795 52.797 52.037 -0.060 0.000 0.818 195 A CB 0.817 19.780 19.000 -0.061 0.000 1.087 195 A HN 0.866 nan 8.150 nan 0.000 0.504 196 T N 2.822 117.353 114.554 -0.037 0.000 2.900 196 T HA 0.396 4.746 4.350 0.000 0.000 0.295 196 T C 0.705 175.380 174.700 -0.041 0.000 1.044 196 T CA -0.548 61.534 62.100 -0.030 0.000 0.995 196 T CB 1.427 70.289 68.868 -0.010 0.000 1.072 196 T HN 0.414 nan 8.240 nan 0.000 0.473 197 L N 1.351 122.539 121.223 -0.059 0.000 2.286 197 L HA 0.274 4.614 4.340 0.000 0.000 0.203 197 L C 0.445 177.269 176.870 -0.077 0.000 1.068 197 L CA 1.552 56.346 54.840 -0.077 0.000 0.811 197 L CB -0.759 41.234 42.059 -0.110 0.000 0.989 197 L HN 0.810 nan 8.230 nan 0.000 0.467 198 N N -2.352 116.296 118.700 -0.087 0.000 2.061 198 N HA -0.125 4.615 4.740 0.000 0.000 0.231 198 N C -0.814 174.593 175.510 -0.171 0.000 0.913 198 N CA 0.595 53.626 53.050 -0.032 0.000 1.219 198 N CB -0.788 37.713 38.487 0.024 0.000 1.665 198 N HN -0.002 nan 8.380 nan 0.000 0.411 199 F N 0.000 119.942 119.950 -0.014 0.000 2.286 199 F HA 0.000 4.527 4.527 0.001 0.000 0.279 199 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 199 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574