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 3i6o_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 0.000 177.312 177.300 0.020 0.000 1.155 101 P CA 0.000 63.120 63.100 0.033 0.000 0.800 101 P CB 0.000 31.721 31.700 0.035 0.000 0.726 102 Q N 0.914 120.730 119.800 0.027 0.000 2.341 102 Q HA 0.651 4.970 4.340 -0.036 0.000 0.268 102 Q C -1.214 174.807 176.000 0.036 0.000 1.013 102 Q CA -0.514 55.306 55.803 0.027 0.000 0.798 102 Q CB 0.788 29.546 28.738 0.034 0.000 1.253 102 Q HN 0.389 nan 8.270 nan 0.000 0.457 103 I N 4.401 124.987 120.570 0.027 0.000 2.328 103 I HA 0.236 4.384 4.170 -0.036 0.000 0.287 103 I C 0.663 176.794 176.117 0.024 0.000 1.012 103 I CA -0.607 60.710 61.300 0.028 0.000 1.195 103 I CB 1.503 39.509 38.000 0.010 0.000 1.350 103 I HN 0.682 nan 8.210 nan 0.000 0.464 104 T N 3.666 118.257 114.554 0.062 0.000 2.788 104 T HA 0.451 4.779 4.350 -0.036 0.000 0.280 104 T C 0.441 175.101 174.700 -0.067 0.000 0.984 104 T CA -0.508 61.603 62.100 0.018 0.000 0.972 104 T CB 1.252 70.267 68.868 0.245 0.000 1.039 104 T HN 0.487 nan 8.240 nan 0.000 0.530 105 L N -0.279 120.748 121.223 -0.328 0.000 3.066 105 L HA 0.343 4.661 4.340 -0.036 0.000 0.265 105 L C 0.761 177.468 176.870 -0.272 0.000 1.232 105 L CA -0.560 54.112 54.840 -0.281 0.000 1.031 105 L CB -0.120 41.758 42.059 -0.302 0.000 1.379 105 L HN 0.764 nan 8.230 nan 0.000 0.563 106 W N 1.373 122.669 121.300 -0.007 0.000 2.595 106 W HA 0.007 4.644 4.660 -0.039 0.000 0.257 106 W C 1.141 177.655 176.519 -0.008 0.000 1.267 106 W CA -0.079 57.261 57.345 -0.008 0.000 1.300 106 W CB 0.064 29.520 29.460 -0.006 0.000 1.120 106 W HN 0.073 nan 8.180 nan 0.000 0.618 107 K N -0.024 120.469 120.400 0.156 0.000 2.395 107 K HA 0.562 4.861 4.320 -0.036 0.000 0.245 107 K C -0.205 176.417 176.600 0.035 0.000 1.017 107 K CA -1.139 55.199 56.287 0.086 0.000 0.852 107 K CB 1.128 33.676 32.500 0.081 0.000 1.311 107 K HN -0.264 nan 8.250 nan 0.000 0.452 108 R N 1.367 121.879 120.500 0.020 0.000 2.585 108 R HA 0.044 4.363 4.340 -0.036 0.000 0.275 108 R C -1.881 174.421 176.300 0.004 0.000 1.018 108 R CA -1.059 55.043 56.100 0.002 0.000 1.072 108 R CB -0.030 30.270 30.300 0.001 0.000 0.953 108 R HN 0.464 nan 8.270 nan 0.000 0.419 109 P HA 0.074 nan 4.420 nan 0.000 0.231 109 P C -0.720 176.578 177.300 -0.003 0.000 1.811 109 P CA 0.174 63.272 63.100 -0.005 0.000 1.051 109 P CB 0.087 31.777 31.700 -0.017 0.000 1.951 110 L N 2.907 124.132 121.223 0.003 0.000 2.292 110 L HA 0.477 4.795 4.340 -0.036 0.000 0.284 110 L C 0.888 177.763 176.870 0.007 0.000 1.065 110 L CA -0.741 54.101 54.840 0.003 0.000 0.806 110 L CB 1.496 43.558 42.059 0.005 0.000 1.175 110 L HN 0.112 nan 8.230 nan 0.000 0.431 111 V N -0.714 119.203 119.914 0.006 0.000 3.130 111 V HA 0.607 4.705 4.120 -0.036 0.000 0.310 111 V C -0.117 175.983 176.094 0.010 0.000 1.158 111 V CA -0.684 61.623 62.300 0.011 0.000 1.029 111 V CB 1.910 33.741 31.823 0.013 0.000 1.057 111 V HN 0.624 nan 8.190 nan 0.000 0.436 112 T N 3.908 118.471 114.554 0.014 0.000 2.856 112 T HA 0.680 5.008 4.350 -0.036 0.000 0.292 112 T C 0.012 174.721 174.700 0.015 0.000 0.980 112 T CA 0.129 62.236 62.100 0.012 0.000 1.091 112 T CB 0.567 69.442 68.868 0.012 0.000 0.936 112 T HN 0.954 nan 8.240 nan 0.000 0.503 113 I N -0.364 120.211 120.570 0.008 0.000 2.957 113 I HA 0.809 4.958 4.170 -0.036 0.000 0.310 113 I C -0.723 175.396 176.117 0.002 0.000 1.063 113 I CA -1.298 60.007 61.300 0.009 0.000 1.033 113 I CB 2.270 40.273 38.000 0.004 0.000 1.230 113 I HN 0.388 nan 8.210 nan 0.000 0.447 114 K N 4.728 125.130 120.400 0.002 0.000 2.507 114 K HA 0.659 4.958 4.320 -0.036 0.000 0.252 114 K C -1.965 174.630 176.600 -0.008 0.000 0.943 114 K CA -0.642 55.643 56.287 -0.004 0.000 0.808 114 K CB 2.231 34.730 32.500 -0.002 0.000 1.142 114 K HN 0.830 nan 8.250 nan 0.000 0.426 115 I N 3.134 123.694 120.570 -0.017 0.000 2.534 115 I HA 0.381 4.530 4.170 -0.036 0.000 0.288 115 I C 0.287 176.385 176.117 -0.033 0.000 1.077 115 I CA 0.078 61.362 61.300 -0.026 0.000 1.051 115 I CB 1.664 39.644 38.000 -0.034 0.000 1.234 115 I HN 0.906 nan 8.210 nan 0.000 0.425 116 G N 4.680 113.461 108.800 -0.031 0.000 2.249 116 G HA2 -0.170 3.768 3.960 -0.036 0.000 0.273 116 G HA3 -0.170 3.768 3.960 -0.036 0.000 0.273 116 G C 1.020 175.906 174.900 -0.023 0.000 1.036 116 G CA 0.395 45.476 45.100 -0.031 0.000 0.824 116 G HN 2.017 nan 8.290 nan 0.000 0.504 117 G N -2.077 106.713 108.800 -0.017 0.000 2.189 117 G HA2 -0.235 3.704 3.960 -0.036 0.000 0.267 117 G HA3 -0.235 3.704 3.960 -0.036 0.000 0.267 117 G C 0.229 175.120 174.900 -0.014 0.000 0.975 117 G CA 1.345 46.437 45.100 -0.013 0.000 0.644 117 G HN 1.346 nan 8.290 nan 0.000 0.537 118 Q N -0.482 119.308 119.800 -0.017 0.000 2.309 118 Q HA 0.736 5.054 4.340 -0.036 0.000 0.264 118 Q C 0.208 176.199 176.000 -0.015 0.000 1.008 118 Q CA -0.813 54.980 55.803 -0.017 0.000 0.853 118 Q CB 1.979 30.703 28.738 -0.022 0.000 1.314 118 Q HN 0.323 nan 8.270 nan 0.000 0.448 119 L N 2.125 123.341 121.223 -0.012 0.000 2.326 119 L HA 0.506 4.825 4.340 -0.036 0.000 0.278 119 L C -0.109 176.754 176.870 -0.011 0.000 1.092 119 L CA -0.290 54.545 54.840 -0.009 0.000 0.810 119 L CB 0.637 42.693 42.059 -0.005 0.000 1.153 119 L HN 0.496 nan 8.230 nan 0.000 0.439 120 K N 1.675 122.070 120.400 -0.009 0.000 2.480 120 K HA 0.431 4.729 4.320 -0.036 0.000 0.258 120 K C -1.196 175.400 176.600 -0.006 0.000 0.990 120 K CA -0.879 55.402 56.287 -0.011 0.000 0.857 120 K CB 2.686 35.177 32.500 -0.016 0.000 1.384 120 K HN 0.471 nan 8.250 nan 0.000 0.446 121 E N 0.745 120.942 120.200 -0.006 0.000 2.204 121 E HA 0.624 4.953 4.350 -0.036 0.000 0.276 121 E C -1.586 175.010 176.600 -0.006 0.000 0.974 121 E CA -0.649 55.748 56.400 -0.004 0.000 0.815 121 E CB 1.472 31.171 29.700 -0.003 0.000 1.119 121 E HN 0.621 nan 8.360 nan 0.000 0.393 122 A N 3.575 126.392 122.820 -0.004 0.000 2.587 122 A HA 0.495 4.793 4.320 -0.036 0.000 0.293 122 A C -1.855 175.724 177.584 -0.007 0.000 1.087 122 A CA -0.784 51.249 52.037 -0.007 0.000 0.692 122 A CB 1.332 20.328 19.000 -0.007 0.000 1.291 122 A HN 0.554 nan 8.150 nan 0.000 0.407 123 L N 1.320 122.537 121.223 -0.010 0.000 2.276 123 L HA 0.555 4.874 4.340 -0.036 0.000 0.286 123 L C -0.691 176.169 176.870 -0.015 0.000 1.061 123 L CA -0.245 54.588 54.840 -0.013 0.000 0.807 123 L CB 0.633 42.683 42.059 -0.015 0.000 1.177 123 L HN 0.570 nan 8.230 nan 0.000 0.429 124 L N 5.068 126.281 121.223 -0.017 0.000 2.385 124 L HA 0.267 4.586 4.340 -0.036 0.000 0.281 124 L C -0.417 176.439 176.870 -0.024 0.000 1.106 124 L CA 0.024 54.851 54.840 -0.021 0.000 0.856 124 L CB 0.260 42.305 42.059 -0.024 0.000 1.186 124 L HN 0.587 nan 8.230 nan 0.000 0.453 125 D N 1.846 122.232 120.400 -0.023 0.000 2.420 125 D HA 0.107 4.726 4.640 -0.036 0.000 0.255 125 D C 1.143 177.429 176.300 -0.024 0.000 1.185 125 D CA -0.370 53.614 54.000 -0.025 0.000 0.904 125 D CB 1.425 42.210 40.800 -0.025 0.000 1.102 125 D HN 0.581 nan 8.370 nan 0.000 0.534 126 T N -0.378 114.161 114.554 -0.025 0.000 3.007 126 T HA 0.011 4.340 4.350 -0.036 0.000 0.270 126 T C 1.710 176.398 174.700 -0.020 0.000 1.107 126 T CA 0.739 62.827 62.100 -0.019 0.000 1.118 126 T CB 0.055 68.913 68.868 -0.016 0.000 0.889 126 T HN 0.290 nan 8.240 nan 0.000 0.506 127 G N 0.656 109.441 108.800 -0.026 0.000 2.920 127 G HA2 0.494 4.433 3.960 -0.036 0.000 0.208 127 G HA3 0.494 4.433 3.960 -0.036 0.000 0.208 127 G C 0.409 175.292 174.900 -0.028 0.000 1.159 127 G CA 0.024 45.108 45.100 -0.028 0.000 0.784 127 G HN 0.823 nan 8.290 nan 0.000 0.535 128 A N 0.351 123.155 122.820 -0.025 0.000 2.288 128 A HA 0.539 4.838 4.320 -0.036 0.000 0.320 128 A C 0.654 178.228 177.584 -0.016 0.000 1.217 128 A CA -0.504 51.518 52.037 -0.025 0.000 0.840 128 A CB 0.936 19.922 19.000 -0.024 0.000 1.179 128 A HN 0.038 nan 8.150 nan 0.000 0.504 129 D N 0.876 121.268 120.400 -0.015 0.000 2.144 129 D HA -0.046 4.572 4.640 -0.036 0.000 0.200 129 D C -0.141 176.158 176.300 -0.000 0.000 0.978 129 D CA 1.576 55.573 54.000 -0.005 0.000 0.833 129 D CB 0.226 41.025 40.800 -0.002 0.000 0.961 129 D HN 0.602 nan 8.370 nan 0.000 0.470 130 D N -0.413 119.986 120.400 -0.002 0.000 2.433 130 D HA 0.231 4.850 4.640 -0.036 0.000 0.236 130 D C -0.355 175.946 176.300 0.003 0.000 1.026 130 D CA -0.302 53.702 54.000 0.006 0.000 0.884 130 D CB 1.767 42.573 40.800 0.010 0.000 1.384 130 D HN -0.262 nan 8.370 nan 0.000 0.477 131 T N 0.773 115.333 114.554 0.011 0.000 2.780 131 T HA 0.403 4.732 4.350 -0.036 0.000 0.294 131 T C 0.004 174.711 174.700 0.011 0.000 0.949 131 T CA -0.372 61.733 62.100 0.008 0.000 1.074 131 T CB 0.700 69.576 68.868 0.012 0.000 0.910 131 T HN 0.042 nan 8.240 nan 0.000 0.501 132 V N 5.503 125.418 119.914 0.002 0.000 2.525 132 V HA 0.520 4.619 4.120 -0.036 0.000 0.299 132 V C -0.551 175.538 176.094 -0.008 0.000 1.034 132 V CA -0.930 61.371 62.300 0.000 0.000 0.863 132 V CB 1.629 33.447 31.823 -0.007 0.000 0.999 132 V HN 0.715 nan 8.190 nan 0.000 0.423 133 I N 2.623 123.187 120.570 -0.010 0.000 2.646 133 I HA 0.503 4.652 4.170 -0.036 0.000 0.299 133 I C 0.482 176.582 176.117 -0.028 0.000 1.036 133 I CA -0.722 60.565 61.300 -0.022 0.000 1.074 133 I CB 2.239 40.221 38.000 -0.030 0.000 1.258 133 I HN 0.685 nan 8.210 nan 0.000 0.430 134 E N 3.073 123.254 120.200 -0.031 0.000 2.425 134 E HA 0.044 4.373 4.350 -0.036 0.000 0.258 134 E C -0.244 176.328 176.600 -0.048 0.000 1.151 134 E CA -0.501 55.878 56.400 -0.034 0.000 0.958 134 E CB 0.511 30.193 29.700 -0.030 0.000 0.968 134 E HN 0.313 nan 8.360 nan 0.000 0.451 135 E N 1.529 121.700 120.200 -0.049 0.000 2.652 135 E HA -0.067 4.262 4.350 -0.036 0.000 0.255 135 E C 0.048 176.607 176.600 -0.070 0.000 0.952 135 E CA 1.010 57.373 56.400 -0.063 0.000 0.947 135 E CB -0.014 29.653 29.700 -0.054 0.000 0.912 135 E HN 0.414 nan 8.360 nan 0.000 0.489 136 M N -0.928 118.615 119.600 -0.095 0.000 2.895 136 M HA 0.371 4.830 4.480 -0.036 0.000 0.271 136 M C -1.170 175.041 176.300 -0.147 0.000 1.174 136 M CA -0.879 54.358 55.300 -0.105 0.000 0.816 136 M CB 1.651 34.189 32.600 -0.104 0.000 1.647 136 M HN -0.018 nan 8.290 nan 0.000 0.506 137 S N 1.632 117.253 115.700 -0.131 0.000 2.480 137 S HA 0.804 5.253 4.470 -0.036 0.000 0.286 137 S C -0.744 173.729 174.600 -0.212 0.000 1.180 137 S CA -0.715 57.399 58.200 -0.144 0.000 1.075 137 S CB 0.668 63.824 63.200 -0.074 0.000 0.996 137 S HN 0.493 nan 8.310 nan 0.000 0.487 138 L N 4.029 125.049 121.223 -0.338 0.000 2.354 138 L HA 0.598 4.917 4.340 -0.036 0.000 0.264 138 L C -2.184 174.587 176.870 -0.165 0.000 1.008 138 L CA -2.230 52.373 54.840 -0.394 0.000 0.819 138 L CB 2.088 43.632 42.059 -0.858 0.000 1.339 138 L HN 0.410 nan 8.230 nan 0.000 0.420 139 P HA 0.466 nan 4.420 nan 0.000 0.279 139 P C -0.013 177.409 177.300 0.202 0.000 1.252 139 P CA 0.148 63.294 63.100 0.077 0.000 0.811 139 P CB 1.354 33.083 31.700 0.049 0.000 1.035 140 G N 0.863 109.784 108.800 0.202 0.000 2.627 140 G HA2 -0.141 3.797 3.960 -0.036 0.000 0.214 140 G HA3 -0.141 3.797 3.960 -0.036 0.000 0.214 140 G C -0.813 174.241 174.900 0.256 0.000 1.331 140 G CA -0.791 44.429 45.100 0.200 0.000 0.891 140 G HN 0.707 nan 8.290 nan 0.000 0.539 141 R N -0.066 120.528 120.500 0.157 0.000 2.500 141 R HA 0.596 4.915 4.340 -0.036 0.000 0.277 141 R C 0.133 176.433 176.300 0.001 0.000 1.026 141 R CA -0.041 56.085 56.100 0.043 0.000 1.058 141 R CB 1.097 31.364 30.300 -0.054 0.000 1.078 141 R HN 0.754 nan 8.270 nan 0.000 0.509 142 W N 1.277 122.404 121.300 -0.289 0.000 2.950 142 W HA 0.551 5.189 4.660 -0.036 0.000 0.340 142 W C -1.294 175.066 176.519 -0.265 0.000 1.139 142 W CA -1.106 55.933 57.345 -0.510 0.000 1.188 142 W CB 0.844 29.663 29.460 -1.070 0.000 1.426 142 W HN 0.545 nan 8.180 nan 0.000 0.531 143 K N 1.953 122.341 120.400 -0.019 0.000 2.443 143 K HA 0.698 4.996 4.320 -0.036 0.000 0.251 143 K C -2.938 173.736 176.600 0.123 0.000 0.972 143 K CA -1.739 54.510 56.287 -0.065 0.000 0.833 143 K CB 2.767 35.227 32.500 -0.067 0.000 1.317 143 K HN 0.059 nan 8.250 nan 0.000 0.441 144 P HA 0.343 nan 4.420 nan 0.000 0.284 144 P C -1.592 175.767 177.300 0.100 0.000 1.258 144 P CA -0.583 62.607 63.100 0.148 0.000 0.824 144 P CB 1.253 33.014 31.700 0.101 0.000 1.038 145 K N 1.500 121.967 120.400 0.111 0.000 2.543 145 K HA 0.472 4.770 4.320 -0.036 0.000 0.255 145 K C -0.981 175.685 176.600 0.110 0.000 0.934 145 K CA -0.596 55.748 56.287 0.095 0.000 0.810 145 K CB 1.426 33.976 32.500 0.083 0.000 1.315 145 K HN 0.363 nan 8.250 nan 0.000 0.433 146 M N 5.435 125.116 119.600 0.135 0.000 2.238 146 M HA 0.461 4.920 4.480 -0.036 0.000 0.350 146 M C -0.106 176.337 176.300 0.239 0.000 1.138 146 M CA -0.694 54.729 55.300 0.205 0.000 1.040 146 M CB 0.661 33.412 32.600 0.253 0.000 1.639 146 M HN 0.572 nan 8.290 nan 0.000 0.451 147 I N -0.726 119.936 120.570 0.154 0.000 2.646 147 I HA 0.942 5.091 4.170 -0.036 0.000 0.299 147 I C 0.015 175.880 176.117 -0.421 0.000 1.036 147 I CA -0.936 60.353 61.300 -0.019 0.000 1.074 147 I CB 2.296 40.271 38.000 -0.041 0.000 1.258 147 I HN 0.655 nan 8.210 nan 0.000 0.430 148 G N 2.612 110.890 108.800 -0.870 0.000 2.422 148 G HA2 0.663 4.601 3.960 -0.036 0.000 0.317 148 G HA3 0.663 4.601 3.960 -0.036 0.000 0.317 148 G C -0.387 174.129 174.900 -0.640 0.000 1.210 148 G CA -0.431 43.700 45.100 -1.616 0.000 0.930 148 G HN 1.084 nan 8.290 nan 0.000 0.468 149 G N 0.924 109.455 108.800 -0.448 0.000 3.257 149 G HA2 0.403 4.341 3.960 -0.036 0.000 0.205 149 G HA3 0.403 4.341 3.960 -0.036 0.000 0.205 149 G C 0.866 175.670 174.900 -0.160 0.000 1.234 149 G CA -0.578 44.383 45.100 -0.232 0.000 0.918 149 G HN 0.556 nan 8.290 nan 0.000 0.602 150 I N 0.177 120.687 120.570 -0.100 0.000 2.493 150 I HA 0.040 4.189 4.170 -0.036 0.000 0.254 150 I C 2.021 178.110 176.117 -0.047 0.000 1.160 150 I CA 1.504 62.765 61.300 -0.065 0.000 1.445 150 I CB 0.141 38.113 38.000 -0.047 0.000 1.086 150 I HN 0.456 nan 8.210 nan 0.000 0.433 151 G N -0.085 108.687 108.800 -0.047 0.000 3.393 151 G HA2 0.513 4.452 3.960 -0.036 0.000 0.255 151 G HA3 0.513 4.452 3.960 -0.036 0.000 0.255 151 G C 0.387 175.288 174.900 0.001 0.000 1.097 151 G CA 0.401 45.489 45.100 -0.018 0.000 0.780 151 G HN 0.637 nan 8.290 nan 0.000 0.540 152 G N -0.698 108.093 108.800 -0.014 0.000 2.315 152 G HA2 0.141 4.080 3.960 -0.036 0.000 0.296 152 G HA3 0.141 4.080 3.960 -0.036 0.000 0.296 152 G C -1.080 173.801 174.900 -0.031 0.000 1.289 152 G CA -1.190 43.950 45.100 0.066 0.000 0.996 152 G HN 0.127 nan 8.290 nan 0.000 0.487 153 F N 0.558 120.511 119.950 0.004 0.000 2.377 153 F HA 0.768 5.274 4.527 -0.035 0.000 0.328 153 F C 1.155 176.958 175.800 0.006 0.000 1.094 153 F CA -0.034 57.969 58.000 0.006 0.000 1.093 153 F CB 1.590 40.595 39.000 0.008 0.000 1.214 153 F HN 0.598 nan 8.300 nan 0.000 0.518 154 I N -0.581 120.060 120.570 0.118 0.000 2.865 154 I HA 0.508 4.656 4.170 -0.036 0.000 0.302 154 I C -1.235 174.942 176.117 0.099 0.000 1.140 154 I CA -1.181 60.170 61.300 0.085 0.000 1.021 154 I CB 2.135 40.151 38.000 0.026 0.000 1.233 154 I HN 0.440 nan 8.210 nan 0.000 0.427 155 K N 4.195 124.642 120.400 0.079 0.000 2.234 155 K HA 0.669 4.968 4.320 -0.036 0.000 0.282 155 K C -0.807 175.820 176.600 0.045 0.000 1.039 155 K CA -0.561 55.771 56.287 0.076 0.000 0.928 155 K CB 1.406 33.950 32.500 0.072 0.000 1.039 155 K HN 0.691 nan 8.250 nan 0.000 0.470 156 V N 0.791 120.736 119.914 0.052 0.000 3.102 156 V HA 0.622 4.721 4.120 -0.036 0.000 0.312 156 V C -0.984 175.127 176.094 0.028 0.000 1.135 156 V CA -1.258 61.056 62.300 0.023 0.000 1.022 156 V CB 1.793 33.635 31.823 0.031 0.000 1.056 156 V HN 0.780 nan 8.190 nan 0.000 0.436 157 R N 1.671 122.151 120.500 -0.034 0.000 2.255 157 R HA 0.467 4.785 4.340 -0.036 0.000 0.326 157 R C -0.656 175.671 176.300 0.045 0.000 0.986 157 R CA -0.424 55.639 56.100 -0.061 0.000 0.847 157 R CB 1.787 31.770 30.300 -0.528 0.000 1.111 157 R HN 0.892 nan 8.270 nan 0.000 0.452 158 Q N 3.469 123.317 119.800 0.080 0.000 2.322 158 Q HA 0.186 4.505 4.340 -0.036 0.000 0.256 158 Q C -1.415 174.581 176.000 -0.008 0.000 0.960 158 Q CA -0.367 55.484 55.803 0.079 0.000 0.934 158 Q CB 0.674 29.458 28.738 0.078 0.000 1.200 158 Q HN 0.524 nan 8.270 nan 0.000 0.435 159 Y N 2.724 123.096 120.300 0.119 0.000 2.328 159 Y HA 0.298 4.826 4.550 -0.036 0.000 0.337 159 Y C -0.221 175.723 175.900 0.073 0.000 0.966 159 Y CA -0.912 57.255 58.100 0.112 0.000 1.136 159 Y CB 1.404 39.914 38.460 0.084 0.000 1.170 159 Y HN 0.579 nan 8.280 nan 0.000 0.470 160 D N 2.782 123.290 120.400 0.180 0.000 2.277 160 D HA 0.176 4.794 4.640 -0.036 0.000 0.250 160 D C -0.126 176.240 176.300 0.111 0.000 1.032 160 D CA -0.119 53.951 54.000 0.118 0.000 0.947 160 D CB 1.206 42.050 40.800 0.075 0.000 1.159 160 D HN 0.466 nan 8.370 nan 0.000 0.460 161 Q N -0.006 119.841 119.800 0.078 0.000 2.481 161 Q HA -0.143 4.175 4.340 -0.036 0.000 0.283 161 Q C -0.744 175.293 176.000 0.063 0.000 1.292 161 Q CA 0.548 56.388 55.803 0.062 0.000 0.819 161 Q CB -1.244 27.529 28.738 0.058 0.000 1.202 161 Q HN 0.433 nan 8.270 nan 0.000 0.446 162 I N 0.992 121.598 120.570 0.061 0.000 2.353 162 I HA 0.328 4.476 4.170 -0.036 0.000 0.293 162 I C 1.236 177.368 176.117 0.026 0.000 0.992 162 I CA -0.915 60.410 61.300 0.041 0.000 1.268 162 I CB 1.015 39.037 38.000 0.036 0.000 1.387 162 I HN 0.103 nan 8.210 nan 0.000 0.478 163 I N 7.115 127.694 120.570 0.016 0.000 2.452 163 I HA 0.262 4.410 4.170 -0.036 0.000 0.287 163 I C 0.101 176.222 176.117 0.006 0.000 1.079 163 I CA 0.275 61.583 61.300 0.012 0.000 1.387 163 I CB 0.639 38.645 38.000 0.009 0.000 1.404 163 I HN 0.435 nan 8.210 nan 0.000 0.522 164 I N 6.388 126.965 120.570 0.011 0.000 2.644 164 I HA 0.329 4.478 4.170 -0.036 0.000 0.291 164 I C -1.061 175.067 176.117 0.019 0.000 1.180 164 I CA -0.396 60.909 61.300 0.009 0.000 1.040 164 I CB 1.987 39.992 38.000 0.007 0.000 1.255 164 I HN 0.594 nan 8.210 nan 0.000 0.422 165 E N 7.414 127.625 120.200 0.018 0.000 2.166 165 E HA 0.575 4.904 4.350 -0.036 0.000 0.275 165 E C -1.463 175.161 176.600 0.039 0.000 0.941 165 E CA -0.727 55.692 56.400 0.031 0.000 0.784 165 E CB 1.627 31.338 29.700 0.018 0.000 1.115 165 E HN 0.546 nan 8.360 nan 0.000 0.399 166 I N 3.645 124.255 120.570 0.067 0.000 2.439 166 I HA 0.317 4.465 4.170 -0.036 0.000 0.283 166 I C 0.210 176.392 176.117 0.108 0.000 1.023 166 I CA -0.422 60.916 61.300 0.062 0.000 1.100 166 I CB 1.772 39.796 38.000 0.040 0.000 1.238 166 I HN 0.782 nan 8.210 nan 0.000 0.445 167 A N 4.709 127.579 122.820 0.084 0.000 2.783 167 A HA -0.095 4.204 4.320 -0.036 0.000 0.292 167 A C 1.523 179.221 177.584 0.190 0.000 1.495 167 A CA 1.080 53.187 52.037 0.117 0.000 0.787 167 A CB -1.863 17.197 19.000 0.099 0.000 1.017 167 A HN 1.899 nan 8.150 nan 0.000 0.516 168 G N -2.493 106.369 108.800 0.102 0.000 2.179 168 G HA2 -0.278 3.660 3.960 -0.036 0.000 0.260 168 G HA3 -0.278 3.660 3.960 -0.036 0.000 0.260 168 G C -0.041 174.807 174.900 -0.087 0.000 0.977 168 G CA 0.645 45.750 45.100 0.008 0.000 0.641 168 G HN 1.512 nan 8.290 nan 0.000 0.533 169 H N 0.483 119.554 119.070 0.002 0.000 2.517 169 H HA 0.397 4.932 4.556 -0.034 0.000 0.317 169 H C 0.461 175.790 175.328 0.002 0.000 1.080 169 H CA -0.092 55.958 56.048 0.002 0.000 1.301 169 H CB 1.587 31.351 29.762 0.003 0.000 1.425 169 H HN 0.351 nan 8.280 nan 0.000 0.471 170 K N 2.472 122.913 120.400 0.068 0.000 2.322 170 K HA 0.494 4.793 4.320 -0.036 0.000 0.283 170 K C -1.117 175.517 176.600 0.056 0.000 1.042 170 K CA -0.435 55.879 56.287 0.045 0.000 0.958 170 K CB 0.672 33.182 32.500 0.017 0.000 0.984 170 K HN 0.632 nan 8.250 nan 0.000 0.473 171 A N 4.691 127.538 122.820 0.045 0.000 2.469 171 A HA 0.777 5.076 4.320 -0.036 0.000 0.299 171 A C -1.148 176.453 177.584 0.029 0.000 1.098 171 A CA -1.002 51.057 52.037 0.038 0.000 0.737 171 A CB 0.957 19.979 19.000 0.036 0.000 1.312 171 A HN 0.728 nan 8.150 nan 0.000 0.414 172 I N 1.131 121.718 120.570 0.028 0.000 2.531 172 I HA 0.607 4.756 4.170 -0.036 0.000 0.283 172 I C 0.336 176.472 176.117 0.031 0.000 1.083 172 I CA -0.076 61.241 61.300 0.028 0.000 1.071 172 I CB 1.879 39.895 38.000 0.026 0.000 1.210 172 I HN 0.973 nan 8.210 nan 0.000 0.450 173 G N 3.201 112.022 108.800 0.035 0.000 2.494 173 G HA2 0.395 4.334 3.960 -0.036 0.000 0.308 173 G HA3 0.395 4.334 3.960 -0.036 0.000 0.308 173 G C -1.268 173.663 174.900 0.052 0.000 1.263 173 G CA -0.404 44.719 45.100 0.040 0.000 0.840 173 G HN 0.241 nan 8.290 nan 0.000 0.479 174 T N 0.432 115.018 114.554 0.054 0.000 2.832 174 T HA 0.529 4.858 4.350 -0.036 0.000 0.296 174 T C -0.324 174.420 174.700 0.072 0.000 0.968 174 T CA 0.008 62.152 62.100 0.074 0.000 1.107 174 T CB 1.318 70.224 68.868 0.064 0.000 0.916 174 T HN 0.501 nan 8.240 nan 0.000 0.517 175 V N 5.201 125.177 119.914 0.103 0.000 2.531 175 V HA 0.412 4.511 4.120 -0.036 0.000 0.301 175 V C -0.214 175.964 176.094 0.139 0.000 1.034 175 V CA -0.896 61.457 62.300 0.089 0.000 0.865 175 V CB 1.571 33.425 31.823 0.051 0.000 0.995 175 V HN 0.721 nan 8.190 nan 0.000 0.424 176 L N 5.170 126.450 121.223 0.095 0.000 2.289 176 L HA 0.635 4.953 4.340 -0.036 0.000 0.285 176 L C -0.524 176.390 176.870 0.073 0.000 1.049 176 L CA -0.694 54.205 54.840 0.098 0.000 0.804 176 L CB 1.628 43.723 42.059 0.059 0.000 1.195 176 L HN 0.337 nan 8.230 nan 0.000 0.428 177 V N 2.347 122.315 119.914 0.089 0.000 2.417 177 V HA 0.923 5.021 4.120 -0.036 0.000 0.291 177 V C 0.418 176.504 176.094 -0.014 0.000 1.024 177 V CA -0.219 62.096 62.300 0.025 0.000 0.861 177 V CB 1.214 33.051 31.823 0.024 0.000 0.985 177 V HN 1.013 nan 8.190 nan 0.000 0.436 178 G N 5.183 113.968 108.800 -0.025 0.000 2.340 178 G HA2 0.443 4.382 3.960 -0.036 0.000 0.299 178 G HA3 0.443 4.382 3.960 -0.036 0.000 0.299 178 G C -3.152 171.732 174.900 -0.026 0.000 1.291 178 G CA -0.548 44.534 45.100 -0.031 0.000 0.841 178 G HN 0.376 nan 8.290 nan 0.000 0.500 179 P HA 0.181 nan 4.420 nan 0.000 0.225 179 P C 0.302 177.592 177.300 -0.017 0.000 1.768 179 P CA 0.244 63.333 63.100 -0.018 0.000 0.943 179 P CB -0.156 31.537 31.700 -0.012 0.000 1.936 180 T N 1.506 116.049 114.554 -0.019 0.000 2.907 180 T HA 0.231 4.560 4.350 -0.036 0.000 0.298 180 T C -1.435 173.253 174.700 -0.019 0.000 1.017 180 T CA -1.663 60.425 62.100 -0.021 0.000 1.118 180 T CB 0.599 69.454 68.868 -0.022 0.000 0.948 180 T HN -0.008 nan 8.240 nan 0.000 0.531 181 P HA 0.087 nan 4.420 nan 0.000 0.223 181 P C -0.149 177.142 177.300 -0.016 0.000 1.151 181 P CA 0.476 63.566 63.100 -0.017 0.000 0.787 181 P CB 0.017 31.707 31.700 -0.016 0.000 0.788 182 V N -4.826 115.078 119.914 -0.018 0.000 3.087 182 V HA 0.519 4.618 4.120 -0.036 0.000 0.306 182 V C -0.972 175.111 176.094 -0.017 0.000 1.187 182 V CA -1.416 60.874 62.300 -0.016 0.000 0.999 182 V CB 1.908 33.722 31.823 -0.015 0.000 1.049 182 V HN -0.271 nan 8.190 nan 0.000 0.431 183 N N 3.299 121.990 118.700 -0.016 0.000 2.483 183 N HA 0.525 5.244 4.740 -0.036 0.000 0.264 183 N C -0.381 175.120 175.510 -0.015 0.000 1.197 183 N CA 0.228 53.268 53.050 -0.016 0.000 0.927 183 N CB 0.958 39.435 38.487 -0.016 0.000 1.065 183 N HN 0.949 nan 8.380 nan 0.000 0.461 184 I N -1.133 119.429 120.570 -0.015 0.000 2.533 184 I HA 0.476 4.624 4.170 -0.036 0.000 0.290 184 I C -0.746 175.364 176.117 -0.011 0.000 1.056 184 I CA -1.018 60.273 61.300 -0.015 0.000 1.057 184 I CB 1.758 39.746 38.000 -0.019 0.000 1.240 184 I HN 0.053 nan 8.210 nan 0.000 0.423 185 I N 5.111 125.674 120.570 -0.011 0.000 2.297 185 I HA 0.461 4.609 4.170 -0.036 0.000 0.291 185 I C 0.961 177.071 176.117 -0.011 0.000 1.033 185 I CA 0.116 61.410 61.300 -0.009 0.000 1.253 185 I CB 0.414 38.408 38.000 -0.010 0.000 1.396 185 I HN 0.900 nan 8.210 nan 0.000 0.476 186 G N 5.796 114.591 108.800 -0.008 0.000 2.537 186 G HA2 0.371 4.310 3.960 -0.036 0.000 0.297 186 G HA3 0.371 4.310 3.960 -0.036 0.000 0.297 186 G C 0.893 175.789 174.900 -0.007 0.000 1.310 186 G CA -0.538 44.556 45.100 -0.009 0.000 1.027 186 G HN 0.562 nan 8.290 nan 0.000 0.505 187 R N 0.151 120.648 120.500 -0.006 0.000 2.152 187 R HA -0.133 4.185 4.340 -0.036 0.000 0.232 187 R C 2.373 178.673 176.300 -0.001 0.000 1.117 187 R CA 1.413 57.510 56.100 -0.005 0.000 0.981 187 R CB -0.184 30.114 30.300 -0.004 0.000 0.870 187 R HN 0.705 nan 8.270 nan 0.000 0.451 188 N N 1.291 119.994 118.700 0.004 0.000 2.205 188 N HA -0.190 4.528 4.740 -0.036 0.000 0.186 188 N C 1.507 177.022 175.510 0.009 0.000 1.015 188 N CA 1.453 54.509 53.050 0.009 0.000 0.862 188 N CB -0.215 38.282 38.487 0.015 0.000 0.986 188 N HN 0.305 nan 8.380 nan 0.000 0.429 189 L N -0.256 120.971 121.223 0.006 0.000 2.470 189 L HA 0.229 4.548 4.340 -0.036 0.000 0.219 189 L C 2.382 179.249 176.870 -0.006 0.000 1.071 189 L CA -0.037 54.806 54.840 0.005 0.000 0.850 189 L CB -0.112 41.952 42.059 0.009 0.000 1.040 189 L HN -0.021 nan 8.230 nan 0.000 0.475 190 L N 0.273 121.488 121.223 -0.013 0.000 2.083 190 L HA -0.185 4.133 4.340 -0.036 0.000 0.209 190 L C 2.825 179.680 176.870 -0.026 0.000 1.083 190 L CA 1.967 56.792 54.840 -0.026 0.000 0.752 190 L CB -0.949 41.095 42.059 -0.025 0.000 0.899 190 L HN 0.445 nan 8.230 nan 0.000 0.433 191 T N -3.553 110.993 114.554 -0.013 0.000 2.821 191 T HA -0.216 4.112 4.350 -0.036 0.000 0.267 191 T C 1.770 176.467 174.700 -0.005 0.000 1.046 191 T CA 0.891 62.986 62.100 -0.009 0.000 1.139 191 T CB -0.289 68.578 68.868 -0.002 0.000 0.871 191 T HN 0.362 nan 8.240 nan 0.000 0.454 192 Q N 0.933 120.734 119.800 0.001 0.000 2.170 192 Q HA 0.031 4.350 4.340 -0.036 0.000 0.203 192 Q C 2.350 178.359 176.000 0.016 0.000 0.976 192 Q CA 1.455 57.266 55.803 0.013 0.000 0.858 192 Q CB -0.442 28.308 28.738 0.021 0.000 0.907 192 Q HN 0.863 nan 8.270 nan 0.000 0.433 193 I N -4.188 116.374 120.570 -0.014 0.000 3.793 193 I HA 0.343 4.491 4.170 -0.036 0.000 0.315 193 I C 0.827 176.883 176.117 -0.101 0.000 1.275 193 I CA 0.540 61.806 61.300 -0.057 0.000 1.214 193 I CB 0.108 38.022 38.000 -0.144 0.000 1.018 193 I HN 0.124 nan 8.210 nan 0.000 0.439 194 G N 1.803 110.572 108.800 -0.051 0.000 2.160 194 G HA2 -0.199 3.740 3.960 -0.036 0.000 0.244 194 G HA3 -0.199 3.740 3.960 -0.036 0.000 0.244 194 G C 0.309 175.173 174.900 -0.059 0.000 1.022 194 G CA 0.036 45.112 45.100 -0.040 0.000 0.741 194 G HN 0.947 nan 8.290 nan 0.000 0.508 195 A N 0.114 122.892 122.820 -0.069 0.000 2.401 195 A HA 0.841 5.140 4.320 -0.036 0.000 0.259 195 A C 0.790 178.353 177.584 -0.035 0.000 1.103 195 A CA 1.018 53.018 52.037 -0.062 0.000 0.789 195 A CB 0.572 19.533 19.000 -0.066 0.000 1.035 195 A HN 1.864 nan 8.150 nan 0.000 0.491 196 T N -0.170 114.367 114.554 -0.028 0.000 2.906 196 T HA 0.604 4.933 4.350 -0.036 0.000 0.295 196 T C -0.786 173.912 174.700 -0.003 0.000 1.075 196 T CA -0.738 61.353 62.100 -0.015 0.000 1.005 196 T CB 1.096 69.953 68.868 -0.018 0.000 1.136 196 T HN 0.549 nan 8.240 nan 0.000 0.498 197 L N 2.196 123.428 121.223 0.015 0.000 2.289 197 L HA 0.583 4.901 4.340 -0.036 0.000 0.285 197 L C -0.525 176.382 176.870 0.062 0.000 1.049 197 L CA -0.376 54.496 54.840 0.052 0.000 0.804 197 L CB 0.845 42.952 42.059 0.081 0.000 1.195 197 L HN 0.762 nan 8.230 nan 0.000 0.428 198 N N 4.838 123.590 118.700 0.086 0.000 2.249 198 N HA 0.628 5.347 4.740 -0.036 0.000 0.296 198 N C -1.388 174.213 175.510 0.152 0.000 1.051 198 N CA -0.223 52.846 53.050 0.031 0.000 0.815 198 N CB 2.412 40.902 38.487 0.005 0.000 1.487 198 N HN 0.470 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.937 119.950 -0.021 0.000 2.286 199 F HA 0.000 4.528 4.527 0.002 0.000 0.279 199 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 199 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574