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 3h5b_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL 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 0.000 177.313 177.300 0.022 0.000 1.155 101 P CA 0.000 63.122 63.100 0.036 0.000 0.800 101 P CB 0.000 31.724 31.700 0.040 0.000 0.726 102 Q N 0.975 120.791 119.800 0.027 0.000 2.368 102 Q HA 0.606 4.943 4.340 -0.005 0.000 0.263 102 Q C -1.036 174.984 176.000 0.034 0.000 1.009 102 Q CA -0.536 55.283 55.803 0.027 0.000 0.818 102 Q CB 0.694 29.452 28.738 0.033 0.000 1.239 102 Q HN 0.362 nan 8.270 nan 0.000 0.464 103 I N 4.286 124.871 120.570 0.024 0.000 2.312 103 I HA 0.246 4.413 4.170 -0.005 0.000 0.290 103 I C 0.672 176.803 176.117 0.023 0.000 1.008 103 I CA -0.645 60.671 61.300 0.028 0.000 1.226 103 I CB 1.476 39.483 38.000 0.013 0.000 1.371 103 I HN 0.660 nan 8.210 nan 0.000 0.468 104 T N 3.680 118.267 114.554 0.054 0.000 2.788 104 T HA 0.449 4.796 4.350 -0.005 0.000 0.280 104 T C 0.469 175.143 174.700 -0.044 0.000 0.984 104 T CA -0.567 61.549 62.100 0.028 0.000 0.972 104 T CB 1.308 70.293 68.868 0.195 0.000 1.039 104 T HN 0.490 nan 8.240 nan 0.000 0.530 105 L N -0.292 120.779 121.223 -0.253 0.000 3.066 105 L HA 0.330 4.668 4.340 -0.005 0.000 0.265 105 L C 1.026 177.740 176.870 -0.260 0.000 1.232 105 L CA -0.565 54.130 54.840 -0.242 0.000 1.031 105 L CB -0.176 41.726 42.059 -0.261 0.000 1.379 105 L HN 0.762 nan 8.230 nan 0.000 0.563 106 W N 1.587 122.883 121.300 -0.006 0.000 2.425 106 W HA -0.073 4.585 4.660 -0.004 0.000 0.277 106 W C 1.316 177.831 176.519 -0.007 0.000 1.231 106 W CA 0.302 57.643 57.345 -0.007 0.000 1.248 106 W CB 0.037 29.494 29.460 -0.005 0.000 1.117 106 W HN 0.096 nan 8.180 nan 0.000 0.568 107 K N 0.165 120.672 120.400 0.177 0.000 2.306 107 K HA 0.541 4.859 4.320 -0.005 0.000 0.236 107 K C -0.133 176.492 176.600 0.042 0.000 1.013 107 K CA -1.017 55.328 56.287 0.097 0.000 0.857 107 K CB 1.027 33.581 32.500 0.090 0.000 1.214 107 K HN -0.257 nan 8.250 nan 0.000 0.449 108 R N 1.419 121.934 120.500 0.026 0.000 2.522 108 R HA 0.058 4.395 4.340 -0.005 0.000 0.284 108 R C -1.906 174.399 176.300 0.007 0.000 1.032 108 R CA -1.198 54.906 56.100 0.006 0.000 1.049 108 R CB 0.034 30.336 30.300 0.005 0.000 0.956 108 R HN 0.495 nan 8.270 nan 0.000 0.422 109 P HA 0.068 nan 4.420 nan 0.000 0.237 109 P C -0.679 176.621 177.300 0.000 0.000 1.788 109 P CA 0.153 63.253 63.100 -0.000 0.000 1.061 109 P CB 0.093 31.786 31.700 -0.012 0.000 1.967 110 L N 2.942 124.169 121.223 0.006 0.000 2.326 110 L HA 0.445 4.783 4.340 -0.005 0.000 0.278 110 L C 0.946 177.821 176.870 0.010 0.000 1.092 110 L CA -0.700 54.143 54.840 0.006 0.000 0.810 110 L CB 1.421 43.484 42.059 0.007 0.000 1.153 110 L HN 0.119 nan 8.230 nan 0.000 0.439 111 V N -0.727 119.192 119.914 0.008 0.000 3.102 111 V HA 0.605 4.722 4.120 -0.005 0.000 0.312 111 V C -0.087 176.014 176.094 0.012 0.000 1.135 111 V CA -0.670 61.638 62.300 0.013 0.000 1.022 111 V CB 1.918 33.751 31.823 0.016 0.000 1.056 111 V HN 0.630 nan 8.190 nan 0.000 0.436 112 T N 4.028 118.592 114.554 0.015 0.000 2.817 112 T HA 0.656 5.004 4.350 -0.005 0.000 0.293 112 T C 0.029 174.738 174.700 0.015 0.000 0.964 112 T CA 0.136 62.243 62.100 0.012 0.000 1.085 112 T CB 0.452 69.327 68.868 0.012 0.000 0.921 112 T HN 0.917 nan 8.240 nan 0.000 0.502 113 I N -0.198 120.377 120.570 0.008 0.000 2.797 113 I HA 0.772 4.939 4.170 -0.005 0.000 0.307 113 I C -0.565 175.553 176.117 0.002 0.000 1.033 113 I CA -1.227 60.078 61.300 0.008 0.000 1.071 113 I CB 2.096 40.098 38.000 0.004 0.000 1.255 113 I HN 0.357 nan 8.210 nan 0.000 0.445 114 K N 4.907 125.308 120.400 0.002 0.000 2.463 114 K HA 0.668 4.985 4.320 -0.005 0.000 0.255 114 K C -1.930 174.665 176.600 -0.009 0.000 0.942 114 K CA -0.653 55.631 56.287 -0.004 0.000 0.814 114 K CB 2.225 34.724 32.500 -0.002 0.000 1.122 114 K HN 0.837 nan 8.250 nan 0.000 0.425 115 I N 2.629 123.189 120.570 -0.018 0.000 2.607 115 I HA 0.348 4.515 4.170 -0.005 0.000 0.290 115 I C 0.358 176.454 176.117 -0.035 0.000 1.129 115 I CA 0.076 61.359 61.300 -0.027 0.000 1.042 115 I CB 1.788 39.767 38.000 -0.035 0.000 1.242 115 I HN 0.883 nan 8.210 nan 0.000 0.421 116 G N 4.626 113.404 108.800 -0.036 0.000 2.283 116 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.280 116 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.280 116 G C 1.053 175.937 174.900 -0.026 0.000 1.029 116 G CA 0.530 45.608 45.100 -0.037 0.000 0.840 116 G HN 2.086 nan 8.290 nan 0.000 0.505 117 G N -2.063 106.726 108.800 -0.019 0.000 2.184 117 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.264 117 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.264 117 G C 0.241 175.132 174.900 -0.015 0.000 0.975 117 G CA 1.157 46.248 45.100 -0.015 0.000 0.642 117 G HN 1.184 nan 8.290 nan 0.000 0.536 118 Q N -0.355 119.434 119.800 -0.018 0.000 2.282 118 Q HA 0.667 5.004 4.340 -0.005 0.000 0.260 118 Q C 0.217 176.208 176.000 -0.015 0.000 0.964 118 Q CA -0.759 55.033 55.803 -0.017 0.000 0.880 118 Q CB 1.858 30.582 28.738 -0.022 0.000 1.286 118 Q HN 0.341 nan 8.270 nan 0.000 0.445 119 L N 2.553 123.770 121.223 -0.011 0.000 2.326 119 L HA 0.432 4.769 4.340 -0.005 0.000 0.278 119 L C -0.064 176.800 176.870 -0.009 0.000 1.092 119 L CA -0.006 54.829 54.840 -0.008 0.000 0.810 119 L CB 0.467 42.523 42.059 -0.005 0.000 1.153 119 L HN 0.462 nan 8.230 nan 0.000 0.439 120 K N 1.762 122.157 120.400 -0.008 0.000 2.509 120 K HA 0.489 4.806 4.320 -0.005 0.000 0.266 120 K C -1.295 175.302 176.600 -0.005 0.000 0.987 120 K CA -0.988 55.293 56.287 -0.009 0.000 0.868 120 K CB 2.329 34.820 32.500 -0.015 0.000 1.421 120 K HN 0.279 nan 8.250 nan 0.000 0.444 121 E N 0.618 120.815 120.200 -0.005 0.000 2.231 121 E HA 0.630 4.978 4.350 -0.005 0.000 0.277 121 E C -1.598 174.999 176.600 -0.005 0.000 0.999 121 E CA -0.347 56.051 56.400 -0.003 0.000 0.827 121 E CB 1.640 31.339 29.700 -0.002 0.000 1.101 121 E HN 0.618 nan 8.360 nan 0.000 0.393 122 A N 3.131 125.950 122.820 -0.003 0.000 2.572 122 A HA 0.605 4.922 4.320 -0.005 0.000 0.295 122 A C -1.856 175.726 177.584 -0.005 0.000 1.072 122 A CA -0.767 51.267 52.037 -0.005 0.000 0.691 122 A CB 1.071 20.068 19.000 -0.005 0.000 1.291 122 A HN 0.535 nan 8.150 nan 0.000 0.404 123 L N 1.546 122.764 121.223 -0.008 0.000 2.275 123 L HA 0.546 4.883 4.340 -0.005 0.000 0.288 123 L C -0.686 176.177 176.870 -0.012 0.000 1.046 123 L CA -0.270 54.565 54.840 -0.010 0.000 0.805 123 L CB 0.706 42.757 42.059 -0.013 0.000 1.193 123 L HN 0.588 nan 8.230 nan 0.000 0.426 124 L N 5.024 126.239 121.223 -0.013 0.000 2.369 124 L HA 0.263 4.600 4.340 -0.005 0.000 0.279 124 L C -0.414 176.444 176.870 -0.020 0.000 1.108 124 L CA 0.029 54.859 54.840 -0.017 0.000 0.852 124 L CB 0.306 42.354 42.059 -0.019 0.000 1.169 124 L HN 0.591 nan 8.230 nan 0.000 0.452 125 D N 1.939 122.327 120.400 -0.020 0.000 2.420 125 D HA 0.105 4.742 4.640 -0.005 0.000 0.255 125 D C 1.106 177.393 176.300 -0.021 0.000 1.185 125 D CA -0.378 53.608 54.000 -0.023 0.000 0.904 125 D CB 1.402 42.189 40.800 -0.022 0.000 1.102 125 D HN 0.577 nan 8.370 nan 0.000 0.534 126 T N -0.419 114.122 114.554 -0.023 0.000 3.035 126 T HA 0.041 4.388 4.350 -0.005 0.000 0.268 126 T C 1.671 176.360 174.700 -0.018 0.000 1.109 126 T CA 0.636 62.726 62.100 -0.018 0.000 1.119 126 T CB 0.104 68.963 68.868 -0.015 0.000 0.900 126 T HN 0.286 nan 8.240 nan 0.000 0.503 127 G N 0.607 109.393 108.800 -0.024 0.000 2.985 127 G HA2 0.506 4.463 3.960 -0.005 0.000 0.209 127 G HA3 0.506 4.463 3.960 -0.005 0.000 0.209 127 G C 0.392 175.277 174.900 -0.025 0.000 1.165 127 G CA -0.003 45.081 45.100 -0.025 0.000 0.776 127 G HN 0.805 nan 8.290 nan 0.000 0.541 128 A N 0.319 123.126 122.820 -0.022 0.000 2.288 128 A HA 0.540 4.857 4.320 -0.005 0.000 0.320 128 A C 0.646 178.223 177.584 -0.011 0.000 1.217 128 A CA -0.515 51.510 52.037 -0.020 0.000 0.840 128 A CB 0.931 19.920 19.000 -0.019 0.000 1.179 128 A HN 0.048 nan 8.150 nan 0.000 0.504 129 D N 0.858 121.253 120.400 -0.008 0.000 2.178 129 D HA -0.028 4.610 4.640 -0.005 0.000 0.202 129 D C -0.163 176.140 176.300 0.005 0.000 0.974 129 D CA 1.496 55.496 54.000 0.001 0.000 0.841 129 D CB 0.260 41.063 40.800 0.006 0.000 0.953 129 D HN 0.608 nan 8.370 nan 0.000 0.478 130 D N -0.493 119.910 120.400 0.005 0.000 2.433 130 D HA 0.236 4.873 4.640 -0.005 0.000 0.236 130 D C -0.373 175.932 176.300 0.008 0.000 1.026 130 D CA -0.352 53.655 54.000 0.012 0.000 0.884 130 D CB 1.740 42.552 40.800 0.019 0.000 1.384 130 D HN -0.282 nan 8.370 nan 0.000 0.477 131 T N 0.645 115.207 114.554 0.014 0.000 2.780 131 T HA 0.426 4.773 4.350 -0.005 0.000 0.294 131 T C -0.036 174.672 174.700 0.014 0.000 0.949 131 T CA -0.405 61.702 62.100 0.011 0.000 1.074 131 T CB 0.762 69.639 68.868 0.014 0.000 0.910 131 T HN 0.048 nan 8.240 nan 0.000 0.501 132 V N 5.505 125.421 119.914 0.004 0.000 2.525 132 V HA 0.500 4.618 4.120 -0.005 0.000 0.299 132 V C -0.598 175.492 176.094 -0.007 0.000 1.034 132 V CA -0.922 61.379 62.300 0.002 0.000 0.863 132 V CB 1.562 33.382 31.823 -0.005 0.000 0.999 132 V HN 0.718 nan 8.190 nan 0.000 0.423 133 I N 2.734 123.299 120.570 -0.009 0.000 2.509 133 I HA 0.482 4.649 4.170 -0.005 0.000 0.293 133 I C 0.534 176.634 176.117 -0.029 0.000 1.020 133 I CA -0.711 60.577 61.300 -0.021 0.000 1.088 133 I CB 2.085 40.068 38.000 -0.029 0.000 1.267 133 I HN 0.676 nan 8.210 nan 0.000 0.430 134 E N 2.243 122.425 120.200 -0.030 0.000 2.438 134 E HA -0.036 4.311 4.350 -0.005 0.000 0.261 134 E C -0.098 176.476 176.600 -0.045 0.000 1.103 134 E CA -0.184 56.196 56.400 -0.034 0.000 0.959 134 E CB 0.577 30.260 29.700 -0.029 0.000 0.958 134 E HN 0.406 nan 8.360 nan 0.000 0.447 135 E N 2.287 122.460 120.200 -0.046 0.000 2.652 135 E HA -0.049 4.298 4.350 -0.005 0.000 0.255 135 E C -0.644 175.919 176.600 -0.062 0.000 0.952 135 E CA 0.885 57.250 56.400 -0.057 0.000 0.947 135 E CB 0.073 29.743 29.700 -0.050 0.000 0.912 135 E HN 0.432 nan 8.360 nan 0.000 0.489 136 M N 1.480 121.030 119.600 -0.083 0.000 2.833 136 M HA 0.394 4.871 4.480 -0.005 0.000 0.270 136 M C -1.003 175.224 176.300 -0.122 0.000 1.209 136 M CA -0.982 54.264 55.300 -0.090 0.000 0.826 136 M CB 1.522 34.066 32.600 -0.093 0.000 1.657 136 M HN 0.307 nan 8.290 nan 0.000 0.492 137 S N 1.432 117.067 115.700 -0.109 0.000 2.499 137 S HA 0.804 5.271 4.470 -0.005 0.000 0.279 137 S C -0.955 173.529 174.600 -0.193 0.000 1.219 137 S CA -0.585 57.541 58.200 -0.122 0.000 1.062 137 S CB 0.588 63.753 63.200 -0.059 0.000 0.978 137 S HN 0.689 nan 8.310 nan 0.000 0.489 138 L N 3.793 124.828 121.223 -0.314 0.000 2.354 138 L HA 0.635 4.972 4.340 -0.005 0.000 0.264 138 L C -2.114 174.646 176.870 -0.184 0.000 1.008 138 L CA -2.351 52.254 54.840 -0.391 0.000 0.819 138 L CB 2.368 43.897 42.059 -0.885 0.000 1.339 138 L HN 0.592 nan 8.230 nan 0.000 0.420 139 P HA 0.422 nan 4.420 nan 0.000 0.276 139 P C -0.015 177.395 177.300 0.184 0.000 1.244 139 P CA 0.203 63.339 63.100 0.059 0.000 0.801 139 P CB 1.303 33.025 31.700 0.036 0.000 1.006 140 G N 1.130 110.044 108.800 0.190 0.000 2.698 140 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.225 140 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.225 140 G C -0.758 174.297 174.900 0.258 0.000 1.345 140 G CA -0.791 44.429 45.100 0.201 0.000 0.871 140 G HN 0.723 nan 8.290 nan 0.000 0.540 141 R N -0.194 120.398 120.500 0.154 0.000 2.528 141 R HA 0.568 4.905 4.340 -0.005 0.000 0.271 141 R C 0.404 176.713 176.300 0.015 0.000 1.056 141 R CA -0.019 56.115 56.100 0.057 0.000 1.117 141 R CB 0.912 31.183 30.300 -0.049 0.000 1.085 141 R HN 0.724 nan 8.270 nan 0.000 0.530 142 W N 0.783 121.903 121.300 -0.299 0.000 2.820 142 W HA 0.587 5.244 4.660 -0.005 0.000 0.350 142 W C -1.212 175.152 176.519 -0.259 0.000 1.116 142 W CA -1.051 55.986 57.345 -0.513 0.000 1.146 142 W CB 0.625 29.477 29.460 -1.012 0.000 1.433 142 W HN 0.316 nan 8.180 nan 0.000 0.561 143 K N 1.850 122.246 120.400 -0.007 0.000 2.328 143 K HA 0.486 4.803 4.320 -0.005 0.000 0.246 143 K C -2.467 174.230 176.600 0.161 0.000 0.955 143 K CA -1.749 54.503 56.287 -0.058 0.000 0.817 143 K CB 2.607 35.086 32.500 -0.036 0.000 1.208 143 K HN 0.085 nan 8.250 nan 0.000 0.432 144 P HA 0.219 nan 4.420 nan 0.000 0.277 144 P C -1.343 176.033 177.300 0.127 0.000 1.240 144 P CA -0.426 62.792 63.100 0.196 0.000 0.798 144 P CB 1.105 32.867 31.700 0.105 0.000 0.979 145 K N 1.786 122.266 120.400 0.133 0.000 2.543 145 K HA 0.523 4.840 4.320 -0.005 0.000 0.255 145 K C -1.281 175.383 176.600 0.106 0.000 0.934 145 K CA -0.352 55.995 56.287 0.100 0.000 0.810 145 K CB 1.502 34.056 32.500 0.092 0.000 1.315 145 K HN 0.353 nan 8.250 nan 0.000 0.433 146 M N 5.720 125.391 119.600 0.117 0.000 2.294 146 M HA 0.521 4.998 4.480 -0.005 0.000 0.335 146 M C -0.503 175.932 176.300 0.225 0.000 1.079 146 M CA -1.006 54.399 55.300 0.175 0.000 0.982 146 M CB 1.334 34.037 32.600 0.173 0.000 1.651 146 M HN 0.674 nan 8.290 nan 0.000 0.437 147 I N -0.720 119.968 120.570 0.198 0.000 2.608 147 I HA 0.896 5.063 4.170 -0.005 0.000 0.295 147 I C -0.223 175.802 176.117 -0.152 0.000 1.049 147 I CA -0.855 60.493 61.300 0.080 0.000 1.063 147 I CB 2.184 40.192 38.000 0.013 0.000 1.248 147 I HN 0.687 nan 8.210 nan 0.000 0.424 148 G N 3.352 111.824 108.800 -0.545 0.000 2.468 148 G HA2 0.629 4.586 3.960 -0.005 0.000 0.315 148 G HA3 0.629 4.586 3.960 -0.005 0.000 0.315 148 G C -0.209 174.359 174.900 -0.553 0.000 1.203 148 G CA -0.469 43.886 45.100 -1.242 0.000 0.962 148 G HN 1.046 nan 8.290 nan 0.000 0.476 149 G N 1.124 109.690 108.800 -0.390 0.000 2.702 149 G HA2 0.395 4.352 3.960 -0.005 0.000 0.254 149 G HA3 0.395 4.352 3.960 -0.005 0.000 0.254 149 G C 1.035 175.826 174.900 -0.182 0.000 1.380 149 G CA -0.716 44.254 45.100 -0.216 0.000 1.042 149 G HN 0.547 nan 8.290 nan 0.000 0.557 150 I N -0.192 120.311 120.570 -0.113 0.000 2.361 150 I HA -0.028 4.139 4.170 -0.005 0.000 0.251 150 I C 2.295 178.369 176.117 -0.071 0.000 1.133 150 I CA 1.738 62.989 61.300 -0.081 0.000 1.413 150 I CB 0.072 38.038 38.000 -0.056 0.000 1.073 150 I HN 0.469 nan 8.210 nan 0.000 0.424 151 G N -0.269 108.489 108.800 -0.070 0.000 3.088 151 G HA2 0.482 4.439 3.960 -0.005 0.000 0.217 151 G HA3 0.482 4.439 3.960 -0.005 0.000 0.217 151 G C 0.502 175.381 174.900 -0.036 0.000 1.159 151 G CA 0.460 45.535 45.100 -0.042 0.000 0.760 151 G HN 0.690 nan 8.290 nan 0.000 0.550 152 G N -0.997 107.753 108.800 -0.084 0.000 2.334 152 G HA2 0.159 4.117 3.960 -0.005 0.000 0.315 152 G HA3 0.159 4.117 3.960 -0.005 0.000 0.315 152 G C -1.153 173.654 174.900 -0.155 0.000 1.284 152 G CA -1.206 43.867 45.100 -0.045 0.000 0.985 152 G HN 0.113 nan 8.290 nan 0.000 0.504 153 F N 0.649 120.601 119.950 0.003 0.000 2.385 153 F HA 0.756 5.283 4.527 -0.001 0.000 0.336 153 F C 1.195 176.998 175.800 0.006 0.000 1.100 153 F CA 0.032 58.035 58.000 0.005 0.000 1.116 153 F CB 1.522 40.527 39.000 0.007 0.000 1.166 153 F HN 0.602 nan 8.300 nan 0.000 0.511 154 I N -0.721 119.944 120.570 0.158 0.000 2.969 154 I HA 0.550 4.717 4.170 -0.005 0.000 0.307 154 I C -1.402 174.780 176.117 0.109 0.000 1.149 154 I CA -1.234 60.127 61.300 0.101 0.000 1.008 154 I CB 2.304 40.328 38.000 0.039 0.000 1.232 154 I HN 0.373 nan 8.210 nan 0.000 0.435 155 K N 3.533 123.981 120.400 0.080 0.000 2.205 155 K HA 0.637 4.954 4.320 -0.005 0.000 0.279 155 K C -0.544 176.078 176.600 0.037 0.000 1.027 155 K CA -0.675 55.655 56.287 0.073 0.000 0.932 155 K CB 2.030 34.575 32.500 0.074 0.000 1.032 155 K HN 0.600 nan 8.250 nan 0.000 0.466 156 V N -0.498 119.439 119.914 0.039 0.000 3.160 156 V HA 0.558 4.675 4.120 -0.005 0.000 0.310 156 V C -0.827 175.250 176.094 -0.029 0.000 1.181 156 V CA -1.405 60.889 62.300 -0.010 0.000 1.047 156 V CB 1.893 33.723 31.823 0.012 0.000 1.068 156 V HN 0.683 nan 8.190 nan 0.000 0.441 157 R N 1.515 121.925 120.500 -0.150 0.000 2.255 157 R HA 0.480 4.818 4.340 -0.005 0.000 0.326 157 R C -0.577 175.706 176.300 -0.028 0.000 0.986 157 R CA -0.374 55.570 56.100 -0.261 0.000 0.847 157 R CB 1.576 31.333 30.300 -0.904 0.000 1.111 157 R HN 0.877 nan 8.270 nan 0.000 0.452 158 Q N 3.493 123.334 119.800 0.069 0.000 2.331 158 Q HA 0.201 4.538 4.340 -0.005 0.000 0.257 158 Q C -1.453 174.546 176.000 -0.002 0.000 0.957 158 Q CA -0.475 55.374 55.803 0.077 0.000 0.923 158 Q CB 0.729 29.520 28.738 0.088 0.000 1.212 158 Q HN 0.512 nan 8.270 nan 0.000 0.443 159 Y N 2.462 122.831 120.300 0.116 0.000 2.335 159 Y HA 0.318 4.866 4.550 -0.004 0.000 0.338 159 Y C -0.286 175.658 175.900 0.073 0.000 0.977 159 Y CA -0.836 57.331 58.100 0.111 0.000 1.114 159 Y CB 1.491 39.999 38.460 0.081 0.000 1.182 159 Y HN 0.597 nan 8.280 nan 0.000 0.463 160 D N 1.744 122.258 120.400 0.190 0.000 2.229 160 D HA 0.176 4.813 4.640 -0.005 0.000 0.249 160 D C -0.146 176.222 176.300 0.113 0.000 1.027 160 D CA -0.383 53.690 54.000 0.122 0.000 0.923 160 D CB 1.395 42.243 40.800 0.081 0.000 1.174 160 D HN 0.610 nan 8.370 nan 0.000 0.443 161 Q N -0.005 119.843 119.800 0.080 0.000 2.468 161 Q HA -0.164 4.173 4.340 -0.005 0.000 0.289 161 Q C -0.863 175.172 176.000 0.059 0.000 1.299 161 Q CA 0.227 56.066 55.803 0.061 0.000 0.838 161 Q CB -0.568 28.203 28.738 0.054 0.000 1.195 161 Q HN 0.347 nan 8.270 nan 0.000 0.456 162 I N 1.332 121.937 120.570 0.059 0.000 2.365 162 I HA 0.260 4.427 4.170 -0.005 0.000 0.291 162 I C 0.943 177.074 176.117 0.023 0.000 1.004 162 I CA -0.374 60.949 61.300 0.037 0.000 1.311 162 I CB 0.979 38.997 38.000 0.030 0.000 1.401 162 I HN 0.189 nan 8.210 nan 0.000 0.491 163 I N 7.065 127.643 120.570 0.013 0.000 2.416 163 I HA 0.300 4.468 4.170 -0.005 0.000 0.288 163 I C 0.083 176.202 176.117 0.005 0.000 1.051 163 I CA 0.090 61.397 61.300 0.011 0.000 1.375 163 I CB 0.827 38.832 38.000 0.009 0.000 1.407 163 I HN 0.430 nan 8.210 nan 0.000 0.516 164 I N 5.901 126.478 120.570 0.011 0.000 2.571 164 I HA 0.320 4.487 4.170 -0.005 0.000 0.289 164 I C -0.864 175.264 176.117 0.019 0.000 1.115 164 I CA -0.498 60.807 61.300 0.009 0.000 1.045 164 I CB 2.071 40.076 38.000 0.007 0.000 1.238 164 I HN 0.527 nan 8.210 nan 0.000 0.424 165 E N 6.962 127.172 120.200 0.017 0.000 2.249 165 E HA 0.569 4.916 4.350 -0.005 0.000 0.280 165 E C -1.404 175.218 176.600 0.037 0.000 1.016 165 E CA -0.279 56.139 56.400 0.029 0.000 0.830 165 E CB 1.265 30.976 29.700 0.018 0.000 1.081 165 E HN 0.515 nan 8.360 nan 0.000 0.395 166 I N 3.939 124.548 120.570 0.065 0.000 2.439 166 I HA 0.383 4.550 4.170 -0.005 0.000 0.283 166 I C -0.014 176.163 176.117 0.100 0.000 1.023 166 I CA -0.676 60.660 61.300 0.060 0.000 1.100 166 I CB 1.731 39.755 38.000 0.039 0.000 1.238 166 I HN 0.790 nan 8.210 nan 0.000 0.445 167 A N 4.726 127.593 122.820 0.079 0.000 2.783 167 A HA -0.091 4.226 4.320 -0.005 0.000 0.292 167 A C 1.481 179.161 177.584 0.160 0.000 1.495 167 A CA 1.080 53.180 52.037 0.105 0.000 0.787 167 A CB -1.847 17.212 19.000 0.098 0.000 1.017 167 A HN 1.893 nan 8.150 nan 0.000 0.516 168 G N -2.507 106.347 108.800 0.090 0.000 2.176 168 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.253 168 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.253 168 G C -0.063 174.788 174.900 -0.081 0.000 0.979 168 G CA 0.649 45.752 45.100 0.005 0.000 0.641 168 G HN 1.540 nan 8.290 nan 0.000 0.530 169 H N -0.038 119.033 119.070 0.002 0.000 2.457 169 H HA 0.504 5.057 4.556 -0.004 0.000 0.335 169 H C -0.063 175.266 175.328 0.003 0.000 1.115 169 H CA -0.624 55.426 56.048 0.003 0.000 1.219 169 H CB 1.990 31.754 29.762 0.003 0.000 1.471 169 H HN 0.075 nan 8.280 nan 0.000 0.491 170 K N 1.959 122.412 120.400 0.087 0.000 2.234 170 K HA 0.488 4.805 4.320 -0.005 0.000 0.282 170 K C -1.136 175.500 176.600 0.061 0.000 1.039 170 K CA -0.482 55.837 56.287 0.054 0.000 0.928 170 K CB 0.636 33.151 32.500 0.025 0.000 1.039 170 K HN 0.736 nan 8.250 nan 0.000 0.470 171 A N 4.784 127.632 122.820 0.046 0.000 2.413 171 A HA 0.811 5.129 4.320 -0.005 0.000 0.307 171 A C -1.143 176.459 177.584 0.029 0.000 1.087 171 A CA -0.840 51.219 52.037 0.037 0.000 0.750 171 A CB 0.840 19.860 19.000 0.034 0.000 1.296 171 A HN 0.665 nan 8.150 nan 0.000 0.423 172 I N 1.400 121.986 120.570 0.028 0.000 2.497 172 I HA 0.636 4.803 4.170 -0.005 0.000 0.284 172 I C 0.377 176.512 176.117 0.031 0.000 1.060 172 I CA -0.137 61.179 61.300 0.028 0.000 1.071 172 I CB 1.913 39.929 38.000 0.026 0.000 1.216 172 I HN 0.981 nan 8.210 nan 0.000 0.442 173 G N 3.304 112.126 108.800 0.036 0.000 2.428 173 G HA2 0.311 4.268 3.960 -0.005 0.000 0.305 173 G HA3 0.311 4.268 3.960 -0.005 0.000 0.305 173 G C -1.248 173.684 174.900 0.053 0.000 1.260 173 G CA -0.459 44.665 45.100 0.040 0.000 0.853 173 G HN 0.268 nan 8.290 nan 0.000 0.480 174 T N 0.492 115.079 114.554 0.055 0.000 2.832 174 T HA 0.517 4.864 4.350 -0.005 0.000 0.296 174 T C -0.240 174.504 174.700 0.073 0.000 0.968 174 T CA 0.054 62.198 62.100 0.074 0.000 1.107 174 T CB 1.240 70.147 68.868 0.065 0.000 0.916 174 T HN 0.553 nan 8.240 nan 0.000 0.517 175 V N 5.285 125.262 119.914 0.105 0.000 2.487 175 V HA 0.423 4.541 4.120 -0.005 0.000 0.298 175 V C -0.205 175.972 176.094 0.138 0.000 1.028 175 V CA -0.906 61.449 62.300 0.091 0.000 0.860 175 V CB 1.634 33.489 31.823 0.055 0.000 0.991 175 V HN 0.720 nan 8.190 nan 0.000 0.427 176 L N 5.087 126.365 121.223 0.092 0.000 2.289 176 L HA 0.645 4.982 4.340 -0.005 0.000 0.285 176 L C -0.548 176.359 176.870 0.062 0.000 1.049 176 L CA -0.738 54.155 54.840 0.089 0.000 0.804 176 L CB 1.691 43.783 42.059 0.054 0.000 1.195 176 L HN 0.332 nan 8.230 nan 0.000 0.428 177 V N 2.317 122.272 119.914 0.068 0.000 2.417 177 V HA 0.925 5.042 4.120 -0.005 0.000 0.291 177 V C 0.429 176.501 176.094 -0.036 0.000 1.024 177 V CA -0.195 62.111 62.300 0.011 0.000 0.861 177 V CB 1.207 33.042 31.823 0.020 0.000 0.985 177 V HN 1.017 nan 8.190 nan 0.000 0.436 178 G N 5.500 114.278 108.800 -0.036 0.000 2.340 178 G HA2 0.457 4.415 3.960 -0.005 0.000 0.299 178 G HA3 0.457 4.415 3.960 -0.005 0.000 0.299 178 G C -3.397 171.485 174.900 -0.030 0.000 1.291 178 G CA -0.687 44.389 45.100 -0.041 0.000 0.841 178 G HN 0.418 nan 8.290 nan 0.000 0.500 179 P HA 0.321 nan 4.420 nan 0.000 0.277 179 P C -0.450 176.838 177.300 -0.020 0.000 1.354 179 P CA 0.364 63.451 63.100 -0.021 0.000 0.891 179 P CB 0.948 32.639 31.700 -0.016 0.000 1.058 180 T N 3.435 117.977 114.554 -0.021 0.000 2.893 180 T HA 0.478 4.825 4.350 -0.005 0.000 0.291 180 T C -1.874 172.814 174.700 -0.019 0.000 1.028 180 T CA -2.441 59.647 62.100 -0.021 0.000 0.995 180 T CB 1.327 70.183 68.868 -0.021 0.000 1.051 180 T HN -0.072 nan 8.240 nan 0.000 0.470 181 P HA 0.084 nan 4.420 nan 0.000 0.218 181 P C -0.275 177.016 177.300 -0.016 0.000 1.148 181 P CA 0.550 63.640 63.100 -0.017 0.000 0.822 181 P CB 0.236 31.925 31.700 -0.017 0.000 0.784 182 V N -1.002 118.902 119.914 -0.017 0.000 3.087 182 V HA 0.217 4.334 4.120 -0.005 0.000 0.306 182 V C -0.562 175.522 176.094 -0.016 0.000 1.187 182 V CA -1.117 61.174 62.300 -0.015 0.000 0.999 182 V CB 2.213 34.028 31.823 -0.014 0.000 1.049 182 V HN -0.166 nan 8.190 nan 0.000 0.431 183 N N 3.995 122.686 118.700 -0.015 0.000 2.483 183 N HA 0.325 5.063 4.740 -0.005 0.000 0.264 183 N C -0.455 175.047 175.510 -0.013 0.000 1.197 183 N CA 0.190 53.231 53.050 -0.015 0.000 0.927 183 N CB 0.757 39.235 38.487 -0.014 0.000 1.065 183 N HN 0.723 nan 8.380 nan 0.000 0.461 184 I N -0.880 119.682 120.570 -0.013 0.000 2.465 184 I HA 0.466 4.633 4.170 -0.005 0.000 0.291 184 I C -0.703 175.408 176.117 -0.009 0.000 1.014 184 I CA -0.964 60.328 61.300 -0.013 0.000 1.093 184 I CB 1.571 39.561 38.000 -0.016 0.000 1.267 184 I HN 0.060 nan 8.210 nan 0.000 0.431 185 I N 5.707 126.271 120.570 -0.009 0.000 2.297 185 I HA 0.439 4.606 4.170 -0.005 0.000 0.291 185 I C 0.966 177.078 176.117 -0.009 0.000 1.033 185 I CA 0.083 61.379 61.300 -0.006 0.000 1.253 185 I CB 0.437 38.433 38.000 -0.007 0.000 1.396 185 I HN 0.877 nan 8.210 nan 0.000 0.476 186 G N 5.739 114.536 108.800 -0.005 0.000 2.537 186 G HA2 0.370 4.328 3.960 -0.005 0.000 0.297 186 G HA3 0.370 4.328 3.960 -0.005 0.000 0.297 186 G C 0.877 175.774 174.900 -0.004 0.000 1.310 186 G CA -0.533 44.564 45.100 -0.006 0.000 1.027 186 G HN 0.560 nan 8.290 nan 0.000 0.505 187 R N 0.126 120.623 120.500 -0.004 0.000 2.152 187 R HA -0.126 4.211 4.340 -0.005 0.000 0.232 187 R C 2.407 178.707 176.300 0.001 0.000 1.117 187 R CA 1.339 57.437 56.100 -0.003 0.000 0.981 187 R CB -0.168 30.131 30.300 -0.002 0.000 0.870 187 R HN 0.708 nan 8.270 nan 0.000 0.451 188 N N 1.322 120.026 118.700 0.006 0.000 2.149 188 N HA -0.202 4.535 4.740 -0.005 0.000 0.188 188 N C 1.521 177.037 175.510 0.010 0.000 1.019 188 N CA 1.525 54.581 53.050 0.011 0.000 0.857 188 N CB -0.277 38.221 38.487 0.018 0.000 0.997 188 N HN 0.302 nan 8.380 nan 0.000 0.426 189 L N -0.283 120.944 121.223 0.007 0.000 2.470 189 L HA 0.225 4.562 4.340 -0.005 0.000 0.219 189 L C 2.433 179.299 176.870 -0.006 0.000 1.071 189 L CA -0.031 54.812 54.840 0.005 0.000 0.850 189 L CB -0.130 41.934 42.059 0.009 0.000 1.040 189 L HN -0.011 nan 8.230 nan 0.000 0.475 190 L N 0.291 121.507 121.223 -0.012 0.000 2.083 190 L HA -0.190 4.147 4.340 -0.005 0.000 0.209 190 L C 2.845 179.699 176.870 -0.027 0.000 1.083 190 L CA 1.991 56.815 54.840 -0.026 0.000 0.752 190 L CB -0.947 41.098 42.059 -0.024 0.000 0.899 190 L HN 0.452 nan 8.230 nan 0.000 0.433 191 T N -3.429 111.117 114.554 -0.014 0.000 2.788 191 T HA -0.235 4.112 4.350 -0.005 0.000 0.268 191 T C 1.755 176.450 174.700 -0.009 0.000 1.044 191 T CA 1.010 63.103 62.100 -0.011 0.000 1.139 191 T CB -0.302 68.564 68.868 -0.003 0.000 0.867 191 T HN 0.380 nan 8.240 nan 0.000 0.454 192 Q N 0.923 120.722 119.800 -0.002 0.000 2.224 192 Q HA 0.066 4.403 4.340 -0.005 0.000 0.203 192 Q C 2.336 178.341 176.000 0.007 0.000 0.970 192 Q CA 1.385 57.193 55.803 0.008 0.000 0.865 192 Q CB -0.424 28.325 28.738 0.017 0.000 0.922 192 Q HN 0.865 nan 8.270 nan 0.000 0.445 193 I N -4.320 116.235 120.570 -0.025 0.000 3.883 193 I HA 0.364 4.531 4.170 -0.005 0.000 0.326 193 I C 0.831 176.871 176.117 -0.128 0.000 1.283 193 I CA 0.495 61.748 61.300 -0.078 0.000 1.161 193 I CB 0.147 38.052 38.000 -0.157 0.000 1.012 193 I HN 0.118 nan 8.210 nan 0.000 0.421 194 G N 1.731 110.492 108.800 -0.065 0.000 2.160 194 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.244 194 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.244 194 G C 0.311 175.172 174.900 -0.064 0.000 1.022 194 G CA 0.007 45.077 45.100 -0.051 0.000 0.741 194 G HN 0.933 nan 8.290 nan 0.000 0.508 195 A N 0.038 122.815 122.820 -0.071 0.000 2.388 195 A HA 0.865 5.183 4.320 -0.005 0.000 0.257 195 A C 0.771 178.334 177.584 -0.035 0.000 1.095 195 A CA 1.033 53.033 52.037 -0.061 0.000 0.791 195 A CB 0.627 19.588 19.000 -0.064 0.000 1.029 195 A HN 1.888 nan 8.150 nan 0.000 0.489 196 T N -0.144 114.394 114.554 -0.027 0.000 2.896 196 T HA 0.655 5.002 4.350 -0.005 0.000 0.297 196 T C -0.561 174.138 174.700 -0.002 0.000 1.108 196 T CA -0.717 61.374 62.100 -0.014 0.000 1.004 196 T CB 0.857 69.715 68.868 -0.017 0.000 1.159 196 T HN 0.451 nan 8.240 nan 0.000 0.499 197 L N 2.158 123.390 121.223 0.015 0.000 2.307 197 L HA 0.549 4.886 4.340 -0.005 0.000 0.282 197 L C 0.015 176.917 176.870 0.054 0.000 1.051 197 L CA -0.816 54.054 54.840 0.050 0.000 0.804 197 L CB 0.979 43.089 42.059 0.084 0.000 1.197 197 L HN 0.701 nan 8.230 nan 0.000 0.431 198 N N 3.873 122.622 118.700 0.081 0.000 2.249 198 N HA 0.638 5.375 4.740 -0.005 0.000 0.296 198 N C -1.244 174.357 175.510 0.152 0.000 1.051 198 N CA -0.320 52.747 53.050 0.029 0.000 0.815 198 N CB 2.812 41.300 38.487 0.000 0.000 1.487 198 N HN 0.393 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.938 119.950 -0.020 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 199 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574