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 2ieo_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNVIGRNLL 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 0.000 177.314 177.300 0.024 0.000 1.155 101 P CA 0.000 63.124 63.100 0.040 0.000 0.800 101 P CB 0.000 31.727 31.700 0.046 0.000 0.726 102 Q N 1.368 121.185 119.800 0.029 0.000 2.348 102 Q HA 0.623 4.960 4.340 -0.004 0.000 0.265 102 Q C -1.018 175.004 176.000 0.036 0.000 0.998 102 Q CA -0.567 55.253 55.803 0.029 0.000 0.831 102 Q CB 0.979 29.737 28.738 0.034 0.000 1.251 102 Q HN 0.396 nan 8.270 nan 0.000 0.456 103 I N 4.126 124.713 120.570 0.028 0.000 2.355 103 I HA 0.257 4.425 4.170 -0.004 0.000 0.288 103 I C 0.576 176.708 176.117 0.025 0.000 0.999 103 I CA -0.653 60.665 61.300 0.030 0.000 1.163 103 I CB 1.596 39.606 38.000 0.016 0.000 1.316 103 I HN 0.650 nan 8.210 nan 0.000 0.454 104 T N 3.594 118.181 114.554 0.056 0.000 2.788 104 T HA 0.464 4.812 4.350 -0.004 0.000 0.280 104 T C 0.459 175.137 174.700 -0.036 0.000 0.984 104 T CA -0.532 61.587 62.100 0.031 0.000 0.972 104 T CB 1.318 70.310 68.868 0.206 0.000 1.039 104 T HN 0.489 nan 8.240 nan 0.000 0.530 105 L N -0.437 120.645 121.223 -0.235 0.000 3.066 105 L HA 0.334 4.672 4.340 -0.004 0.000 0.265 105 L C 1.011 177.730 176.870 -0.252 0.000 1.232 105 L CA -0.566 54.136 54.840 -0.229 0.000 1.031 105 L CB -0.131 41.775 42.059 -0.255 0.000 1.379 105 L HN 0.758 nan 8.230 nan 0.000 0.563 106 W N 1.078 122.374 121.300 -0.006 0.000 2.425 106 W HA -0.034 4.624 4.660 -0.004 0.000 0.277 106 W C 1.047 177.562 176.519 -0.007 0.000 1.231 106 W CA 0.389 57.730 57.345 -0.007 0.000 1.248 106 W CB 0.048 29.505 29.460 -0.005 0.000 1.117 106 W HN -0.011 nan 8.180 nan 0.000 0.568 107 K N -0.076 120.432 120.400 0.179 0.000 2.306 107 K HA 0.419 4.736 4.320 -0.004 0.000 0.236 107 K C -0.035 176.591 176.600 0.043 0.000 1.013 107 K CA -1.169 55.177 56.287 0.098 0.000 0.857 107 K CB 1.416 33.972 32.500 0.094 0.000 1.214 107 K HN -0.350 nan 8.250 nan 0.000 0.449 108 R N 2.195 122.711 120.500 0.027 0.000 2.585 108 R HA 0.027 4.364 4.340 -0.004 0.000 0.275 108 R C -2.014 174.291 176.300 0.009 0.000 1.018 108 R CA -1.048 55.056 56.100 0.007 0.000 1.072 108 R CB 0.021 30.324 30.300 0.004 0.000 0.953 108 R HN 0.307 nan 8.270 nan 0.000 0.419 109 P HA 0.078 nan 4.420 nan 0.000 0.238 109 P C -0.736 176.565 177.300 0.002 0.000 1.794 109 P CA 0.153 63.254 63.100 0.001 0.000 1.088 109 P CB 0.082 31.776 31.700 -0.010 0.000 1.923 110 L N 3.337 124.565 121.223 0.008 0.000 2.292 110 L HA 0.474 4.812 4.340 -0.004 0.000 0.284 110 L C 0.912 177.789 176.870 0.011 0.000 1.065 110 L CA -0.794 54.051 54.840 0.007 0.000 0.806 110 L CB 1.479 43.543 42.059 0.008 0.000 1.175 110 L HN 0.123 nan 8.230 nan 0.000 0.431 111 V N -0.688 119.232 119.914 0.010 0.000 3.102 111 V HA 0.612 4.729 4.120 -0.004 0.000 0.312 111 V C -0.046 176.056 176.094 0.013 0.000 1.135 111 V CA -0.637 61.673 62.300 0.016 0.000 1.022 111 V CB 1.909 33.744 31.823 0.020 0.000 1.056 111 V HN 0.633 nan 8.190 nan 0.000 0.436 112 T N 4.464 119.028 114.554 0.017 0.000 2.817 112 T HA 0.643 4.990 4.350 -0.004 0.000 0.293 112 T C 0.050 174.759 174.700 0.016 0.000 0.964 112 T CA 0.130 62.237 62.100 0.013 0.000 1.085 112 T CB 0.430 69.305 68.868 0.012 0.000 0.921 112 T HN 0.926 nan 8.240 nan 0.000 0.502 113 I N -0.153 120.422 120.570 0.009 0.000 2.910 113 I HA 0.797 4.964 4.170 -0.004 0.000 0.310 113 I C -0.595 175.524 176.117 0.002 0.000 1.043 113 I CA -1.268 60.037 61.300 0.009 0.000 1.053 113 I CB 2.126 40.129 38.000 0.005 0.000 1.242 113 I HN 0.372 nan 8.210 nan 0.000 0.452 114 K N 4.778 125.179 120.400 0.001 0.000 2.507 114 K HA 0.668 4.985 4.320 -0.004 0.000 0.252 114 K C -1.915 174.679 176.600 -0.009 0.000 0.943 114 K CA -0.637 55.647 56.287 -0.005 0.000 0.808 114 K CB 2.177 34.675 32.500 -0.003 0.000 1.142 114 K HN 0.826 nan 8.250 nan 0.000 0.426 115 I N 2.783 123.342 120.570 -0.018 0.000 2.571 115 I HA 0.378 4.545 4.170 -0.004 0.000 0.289 115 I C 0.305 176.400 176.117 -0.036 0.000 1.115 115 I CA 0.052 61.335 61.300 -0.028 0.000 1.045 115 I CB 1.768 39.747 38.000 -0.035 0.000 1.238 115 I HN 0.874 nan 8.210 nan 0.000 0.424 116 G N 4.693 113.470 108.800 -0.037 0.000 2.283 116 G HA2 -0.143 3.814 3.960 -0.004 0.000 0.280 116 G HA3 -0.143 3.814 3.960 -0.004 0.000 0.280 116 G C 1.044 175.928 174.900 -0.027 0.000 1.029 116 G CA 0.515 45.593 45.100 -0.038 0.000 0.840 116 G HN 2.083 nan 8.290 nan 0.000 0.505 117 G N -2.172 106.616 108.800 -0.020 0.000 2.184 117 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.264 117 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.264 117 G C 0.267 175.158 174.900 -0.015 0.000 0.975 117 G CA 1.094 46.184 45.100 -0.015 0.000 0.642 117 G HN 1.092 nan 8.290 nan 0.000 0.536 118 Q N -0.161 119.628 119.800 -0.019 0.000 2.293 118 Q HA 0.595 4.932 4.340 -0.004 0.000 0.261 118 Q C 0.379 176.369 176.000 -0.015 0.000 0.960 118 Q CA -0.579 55.213 55.803 -0.018 0.000 0.882 118 Q CB 1.750 30.474 28.738 -0.023 0.000 1.275 118 Q HN 0.415 nan 8.270 nan 0.000 0.445 119 L N 2.642 123.858 121.223 -0.012 0.000 2.349 119 L HA 0.404 4.741 4.340 -0.004 0.000 0.275 119 L C 0.191 177.055 176.870 -0.010 0.000 1.115 119 L CA 0.087 54.922 54.840 -0.008 0.000 0.820 119 L CB 0.432 42.488 42.059 -0.005 0.000 1.135 119 L HN 0.372 nan 8.230 nan 0.000 0.445 120 K N 1.961 122.356 120.400 -0.009 0.000 2.480 120 K HA 0.393 4.710 4.320 -0.004 0.000 0.258 120 K C -1.143 175.454 176.600 -0.005 0.000 0.990 120 K CA -0.906 55.375 56.287 -0.009 0.000 0.857 120 K CB 2.626 35.117 32.500 -0.014 0.000 1.384 120 K HN 0.474 nan 8.250 nan 0.000 0.446 121 E N 1.177 121.374 120.200 -0.005 0.000 2.231 121 E HA 0.598 4.945 4.350 -0.004 0.000 0.277 121 E C -1.566 175.031 176.600 -0.004 0.000 0.999 121 E CA -0.568 55.831 56.400 -0.002 0.000 0.827 121 E CB 1.564 31.263 29.700 -0.001 0.000 1.101 121 E HN 0.644 nan 8.360 nan 0.000 0.393 122 A N 3.825 126.644 122.820 -0.002 0.000 2.587 122 A HA 0.491 4.809 4.320 -0.004 0.000 0.293 122 A C -1.756 175.825 177.584 -0.004 0.000 1.087 122 A CA -0.787 51.247 52.037 -0.005 0.000 0.692 122 A CB 1.434 20.431 19.000 -0.005 0.000 1.291 122 A HN 0.547 nan 8.150 nan 0.000 0.407 123 L N 1.507 122.725 121.223 -0.008 0.000 2.275 123 L HA 0.538 4.875 4.340 -0.004 0.000 0.288 123 L C -0.673 176.190 176.870 -0.012 0.000 1.046 123 L CA -0.263 54.571 54.840 -0.009 0.000 0.805 123 L CB 0.640 42.692 42.059 -0.013 0.000 1.193 123 L HN 0.581 nan 8.230 nan 0.000 0.426 124 L N 5.054 126.270 121.223 -0.012 0.000 2.369 124 L HA 0.252 4.589 4.340 -0.004 0.000 0.279 124 L C -0.375 176.483 176.870 -0.020 0.000 1.108 124 L CA 0.060 54.890 54.840 -0.016 0.000 0.852 124 L CB 0.229 42.278 42.059 -0.018 0.000 1.169 124 L HN 0.586 nan 8.230 nan 0.000 0.452 125 D N 1.902 122.290 120.400 -0.020 0.000 2.420 125 D HA 0.109 4.746 4.640 -0.004 0.000 0.255 125 D C 1.139 177.427 176.300 -0.021 0.000 1.185 125 D CA -0.376 53.610 54.000 -0.022 0.000 0.904 125 D CB 1.435 42.221 40.800 -0.022 0.000 1.102 125 D HN 0.581 nan 8.370 nan 0.000 0.534 126 T N -0.346 114.194 114.554 -0.022 0.000 3.007 126 T HA 0.014 4.362 4.350 -0.004 0.000 0.270 126 T C 1.686 176.375 174.700 -0.017 0.000 1.107 126 T CA 0.696 62.785 62.100 -0.017 0.000 1.118 126 T CB 0.073 68.933 68.868 -0.013 0.000 0.889 126 T HN 0.296 nan 8.240 nan 0.000 0.506 127 G N 0.628 109.414 108.800 -0.023 0.000 2.985 127 G HA2 0.499 4.456 3.960 -0.004 0.000 0.209 127 G HA3 0.499 4.456 3.960 -0.004 0.000 0.209 127 G C 0.413 175.298 174.900 -0.026 0.000 1.165 127 G CA 0.002 45.087 45.100 -0.025 0.000 0.776 127 G HN 0.809 nan 8.290 nan 0.000 0.541 128 A N 0.406 123.212 122.820 -0.023 0.000 2.276 128 A HA 0.529 4.846 4.320 -0.004 0.000 0.316 128 A C 0.706 178.282 177.584 -0.014 0.000 1.229 128 A CA -0.499 51.525 52.037 -0.022 0.000 0.851 128 A CB 0.858 19.845 19.000 -0.022 0.000 1.165 128 A HN 0.055 nan 8.150 nan 0.000 0.513 129 D N 0.944 121.337 120.400 -0.012 0.000 2.144 129 D HA -0.042 4.595 4.640 -0.004 0.000 0.200 129 D C -0.065 176.237 176.300 0.002 0.000 0.978 129 D CA 1.545 55.543 54.000 -0.002 0.000 0.833 129 D CB 0.248 41.050 40.800 0.003 0.000 0.961 129 D HN 0.627 nan 8.370 nan 0.000 0.470 130 D N -0.431 119.970 120.400 0.001 0.000 2.419 130 D HA 0.225 4.862 4.640 -0.004 0.000 0.234 130 D C -0.401 175.902 176.300 0.005 0.000 1.014 130 D CA -0.338 53.667 54.000 0.009 0.000 0.919 130 D CB 1.845 42.657 40.800 0.019 0.000 1.366 130 D HN -0.258 nan 8.370 nan 0.000 0.490 131 T N 0.729 115.290 114.554 0.011 0.000 2.780 131 T HA 0.400 4.748 4.350 -0.004 0.000 0.294 131 T C -0.006 174.701 174.700 0.011 0.000 0.949 131 T CA -0.347 61.758 62.100 0.009 0.000 1.074 131 T CB 0.711 69.587 68.868 0.013 0.000 0.910 131 T HN 0.052 nan 8.240 nan 0.000 0.501 132 V N 5.697 125.611 119.914 0.001 0.000 2.577 132 V HA 0.580 4.697 4.120 -0.004 0.000 0.303 132 V C -0.086 176.003 176.094 -0.008 0.000 1.042 132 V CA -1.040 61.260 62.300 -0.000 0.000 0.872 132 V CB 1.427 33.244 31.823 -0.009 0.000 0.998 132 V HN 0.864 nan 8.190 nan 0.000 0.423 133 I N 0.236 120.800 120.570 -0.010 0.000 2.740 133 I HA 0.751 4.919 4.170 -0.004 0.000 0.303 133 I C 0.008 176.109 176.117 -0.027 0.000 1.044 133 I CA -0.863 60.425 61.300 -0.020 0.000 1.064 133 I CB 2.029 40.013 38.000 -0.026 0.000 1.249 133 I HN 0.535 nan 8.210 nan 0.000 0.433 134 E N 2.030 122.213 120.200 -0.029 0.000 2.422 134 E HA 0.023 4.370 4.350 -0.004 0.000 0.260 134 E C -0.424 176.151 176.600 -0.042 0.000 1.108 134 E CA -0.277 56.103 56.400 -0.032 0.000 0.943 134 E CB 0.405 30.089 29.700 -0.028 0.000 0.961 134 E HN 0.614 nan 8.360 nan 0.000 0.443 135 E N 2.406 122.579 120.200 -0.045 0.000 2.652 135 E HA -0.035 4.313 4.350 -0.004 0.000 0.255 135 E C -0.696 175.870 176.600 -0.058 0.000 0.952 135 E CA 0.842 57.209 56.400 -0.055 0.000 0.947 135 E CB 0.037 29.707 29.700 -0.049 0.000 0.912 135 E HN 0.457 nan 8.360 nan 0.000 0.489 136 M N 1.167 120.721 119.600 -0.077 0.000 2.833 136 M HA 0.463 4.940 4.480 -0.004 0.000 0.270 136 M C -1.247 174.985 176.300 -0.113 0.000 1.209 136 M CA -0.888 54.361 55.300 -0.083 0.000 0.826 136 M CB 1.543 34.091 32.600 -0.086 0.000 1.657 136 M HN 0.140 nan 8.290 nan 0.000 0.492 137 S N 1.510 117.147 115.700 -0.105 0.000 2.508 137 S HA 0.824 5.292 4.470 -0.004 0.000 0.284 137 S C -0.731 173.752 174.600 -0.196 0.000 1.192 137 S CA -0.738 57.390 58.200 -0.120 0.000 1.070 137 S CB 0.808 63.974 63.200 -0.058 0.000 1.004 137 S HN 0.502 nan 8.310 nan 0.000 0.493 138 L N 3.407 124.439 121.223 -0.318 0.000 2.371 138 L HA 0.589 4.926 4.340 -0.004 0.000 0.262 138 L C -2.236 174.512 176.870 -0.203 0.000 1.006 138 L CA -2.243 52.352 54.840 -0.409 0.000 0.818 138 L CB 2.051 43.548 42.059 -0.936 0.000 1.354 138 L HN 0.421 nan 8.230 nan 0.000 0.415 139 P HA 0.431 nan 4.420 nan 0.000 0.276 139 P C 0.032 177.443 177.300 0.184 0.000 1.244 139 P CA 0.206 63.338 63.100 0.053 0.000 0.801 139 P CB 1.200 32.918 31.700 0.030 0.000 1.006 140 G N 0.986 109.903 108.800 0.195 0.000 2.681 140 G HA2 -0.164 3.793 3.960 -0.004 0.000 0.220 140 G HA3 -0.164 3.793 3.960 -0.004 0.000 0.220 140 G C -0.693 174.370 174.900 0.272 0.000 1.353 140 G CA -0.730 44.492 45.100 0.203 0.000 0.872 140 G HN 0.732 nan 8.290 nan 0.000 0.557 141 R N -0.200 120.396 120.500 0.161 0.000 2.528 141 R HA 0.570 4.907 4.340 -0.004 0.000 0.271 141 R C 0.356 176.662 176.300 0.011 0.000 1.056 141 R CA 0.035 56.167 56.100 0.055 0.000 1.117 141 R CB 0.898 31.165 30.300 -0.055 0.000 1.085 141 R HN 0.727 nan 8.270 nan 0.000 0.530 142 W N 0.618 121.743 121.300 -0.293 0.000 2.820 142 W HA 0.585 5.242 4.660 -0.005 0.000 0.350 142 W C -1.274 175.089 176.519 -0.260 0.000 1.116 142 W CA -1.083 55.952 57.345 -0.516 0.000 1.146 142 W CB 0.598 29.473 29.460 -0.974 0.000 1.433 142 W HN 0.344 nan 8.180 nan 0.000 0.561 143 K N 1.837 122.252 120.400 0.025 0.000 2.340 143 K HA 0.515 4.832 4.320 -0.004 0.000 0.244 143 K C -2.539 174.169 176.600 0.181 0.000 0.973 143 K CA -1.772 54.498 56.287 -0.027 0.000 0.828 143 K CB 2.477 34.957 32.500 -0.033 0.000 1.226 143 K HN 0.077 nan 8.250 nan 0.000 0.437 144 P HA 0.214 nan 4.420 nan 0.000 0.281 144 P C -1.419 175.954 177.300 0.122 0.000 1.249 144 P CA -0.424 62.796 63.100 0.199 0.000 0.810 144 P CB 1.124 32.901 31.700 0.129 0.000 1.008 145 K N 1.880 122.354 120.400 0.124 0.000 2.542 145 K HA 0.544 4.862 4.320 -0.004 0.000 0.259 145 K C -1.285 175.378 176.600 0.105 0.000 0.932 145 K CA -0.645 55.700 56.287 0.096 0.000 0.820 145 K CB 1.839 34.390 32.500 0.084 0.000 1.345 145 K HN 0.366 nan 8.250 nan 0.000 0.432 146 M N 5.194 124.867 119.600 0.123 0.000 2.294 146 M HA 0.500 4.978 4.480 -0.004 0.000 0.335 146 M C -0.677 175.758 176.300 0.225 0.000 1.079 146 M CA -0.798 54.614 55.300 0.186 0.000 0.982 146 M CB 1.377 34.100 32.600 0.205 0.000 1.651 146 M HN 0.551 nan 8.290 nan 0.000 0.437 147 I N -0.334 120.340 120.570 0.173 0.000 2.689 147 I HA 0.959 5.126 4.170 -0.004 0.000 0.299 147 I C -0.265 175.690 176.117 -0.270 0.000 1.059 147 I CA -0.879 60.439 61.300 0.030 0.000 1.055 147 I CB 2.149 40.140 38.000 -0.016 0.000 1.243 147 I HN 0.663 nan 8.210 nan 0.000 0.425 148 G N 2.743 111.155 108.800 -0.647 0.000 2.422 148 G HA2 0.669 4.627 3.960 -0.004 0.000 0.317 148 G HA3 0.669 4.627 3.960 -0.004 0.000 0.317 148 G C -0.406 174.144 174.900 -0.583 0.000 1.210 148 G CA -0.487 43.794 45.100 -1.365 0.000 0.930 148 G HN 1.065 nan 8.290 nan 0.000 0.468 149 G N 0.500 109.046 108.800 -0.424 0.000 3.119 149 G HA2 0.502 4.460 3.960 -0.004 0.000 0.206 149 G HA3 0.502 4.460 3.960 -0.004 0.000 0.206 149 G C -0.956 173.838 174.900 -0.177 0.000 1.313 149 G CA -0.754 44.207 45.100 -0.231 0.000 1.010 149 G HN 0.503 nan 8.290 nan 0.000 0.578 150 I N 1.144 121.648 120.570 -0.109 0.000 2.291 150 I HA 0.541 4.709 4.170 -0.004 0.000 0.292 150 I C 1.024 177.102 176.117 -0.065 0.000 1.064 150 I CA 0.649 61.906 61.300 -0.072 0.000 1.269 150 I CB 0.794 38.763 38.000 -0.051 0.000 1.418 150 I HN 0.855 nan 8.210 nan 0.000 0.485 151 G N 3.290 112.057 108.800 -0.055 0.000 3.578 151 G HA2 0.366 4.324 3.960 -0.004 0.000 0.220 151 G HA3 0.366 4.324 3.960 -0.004 0.000 0.220 151 G C 0.295 175.187 174.900 -0.014 0.000 0.933 151 G CA 0.158 45.241 45.100 -0.028 0.000 0.847 151 G HN 1.207 nan 8.290 nan 0.000 0.612 152 G N -0.943 107.827 108.800 -0.050 0.000 2.346 152 G HA2 0.437 4.395 3.960 -0.004 0.000 0.294 152 G HA3 0.437 4.395 3.960 -0.004 0.000 0.294 152 G C -1.168 173.670 174.900 -0.105 0.000 1.294 152 G CA -0.557 44.551 45.100 0.013 0.000 0.962 152 G HN 0.710 nan 8.290 nan 0.000 0.508 153 F N 0.656 120.607 119.950 0.003 0.000 2.379 153 F HA 0.754 5.280 4.527 -0.000 0.000 0.332 153 F C 1.199 177.001 175.800 0.004 0.000 1.096 153 F CA -0.051 57.951 58.000 0.004 0.000 1.105 153 F CB 1.500 40.504 39.000 0.006 0.000 1.189 153 F HN 0.582 nan 8.300 nan 0.000 0.515 154 I N -0.808 119.838 120.570 0.127 0.000 2.828 154 I HA 0.550 4.717 4.170 -0.004 0.000 0.302 154 I C -1.282 174.896 176.117 0.102 0.000 1.101 154 I CA -1.196 60.156 61.300 0.086 0.000 1.031 154 I CB 2.233 40.248 38.000 0.024 0.000 1.231 154 I HN 0.365 nan 8.210 nan 0.000 0.427 155 K N 3.711 124.156 120.400 0.075 0.000 2.205 155 K HA 0.611 4.929 4.320 -0.004 0.000 0.279 155 K C -0.557 176.060 176.600 0.028 0.000 1.027 155 K CA -0.631 55.696 56.287 0.067 0.000 0.932 155 K CB 2.006 34.545 32.500 0.066 0.000 1.032 155 K HN 0.605 nan 8.250 nan 0.000 0.466 156 V N -0.321 119.611 119.914 0.030 0.000 3.141 156 V HA 0.555 4.673 4.120 -0.004 0.000 0.312 156 V C -0.721 175.345 176.094 -0.046 0.000 1.157 156 V CA -1.392 60.897 62.300 -0.018 0.000 1.041 156 V CB 1.887 33.713 31.823 0.005 0.000 1.071 156 V HN 0.677 nan 8.190 nan 0.000 0.441 157 R N 1.638 122.042 120.500 -0.161 0.000 2.229 157 R HA 0.466 4.803 4.340 -0.004 0.000 0.328 157 R C -0.590 175.682 176.300 -0.048 0.000 1.009 157 R CA -0.381 55.560 56.100 -0.265 0.000 0.864 157 R CB 1.569 31.366 30.300 -0.839 0.000 1.085 157 R HN 0.887 nan 8.270 nan 0.000 0.453 158 Q N 3.483 123.302 119.800 0.031 0.000 2.331 158 Q HA 0.199 4.536 4.340 -0.004 0.000 0.257 158 Q C -1.454 174.524 176.000 -0.037 0.000 0.957 158 Q CA -0.474 55.361 55.803 0.053 0.000 0.923 158 Q CB 0.728 29.510 28.738 0.073 0.000 1.212 158 Q HN 0.509 nan 8.270 nan 0.000 0.443 159 Y N 2.486 122.852 120.300 0.110 0.000 2.335 159 Y HA 0.310 4.858 4.550 -0.003 0.000 0.338 159 Y C -0.248 175.694 175.900 0.070 0.000 0.977 159 Y CA -0.796 57.367 58.100 0.106 0.000 1.114 159 Y CB 1.464 39.971 38.460 0.079 0.000 1.182 159 Y HN 0.596 nan 8.280 nan 0.000 0.463 160 D N 2.109 122.624 120.400 0.191 0.000 2.229 160 D HA 0.192 4.829 4.640 -0.004 0.000 0.249 160 D C -0.248 176.119 176.300 0.111 0.000 1.027 160 D CA -0.300 53.773 54.000 0.122 0.000 0.923 160 D CB 1.245 42.093 40.800 0.079 0.000 1.174 160 D HN 0.575 nan 8.370 nan 0.000 0.443 161 Q N -0.101 119.746 119.800 0.078 0.000 2.468 161 Q HA -0.165 4.172 4.340 -0.004 0.000 0.289 161 Q C -0.559 175.476 176.000 0.058 0.000 1.299 161 Q CA 0.333 56.172 55.803 0.060 0.000 0.838 161 Q CB -0.689 28.080 28.738 0.052 0.000 1.195 161 Q HN 0.379 nan 8.270 nan 0.000 0.456 162 I N 1.143 121.749 120.570 0.060 0.000 2.365 162 I HA 0.250 4.418 4.170 -0.004 0.000 0.291 162 I C 0.962 177.093 176.117 0.023 0.000 1.004 162 I CA -0.398 60.925 61.300 0.038 0.000 1.311 162 I CB 0.916 38.934 38.000 0.031 0.000 1.401 162 I HN 0.157 nan 8.210 nan 0.000 0.491 163 I N 7.253 127.831 120.570 0.013 0.000 2.471 163 I HA 0.293 4.460 4.170 -0.004 0.000 0.286 163 I C 0.116 176.236 176.117 0.004 0.000 1.079 163 I CA 0.152 61.458 61.300 0.011 0.000 1.398 163 I CB 0.740 38.745 38.000 0.008 0.000 1.403 163 I HN 0.445 nan 8.210 nan 0.000 0.530 164 I N 5.786 126.362 120.570 0.010 0.000 2.656 164 I HA 0.348 4.515 4.170 -0.004 0.000 0.292 164 I C -0.969 175.159 176.117 0.018 0.000 1.144 164 I CA -0.486 60.819 61.300 0.008 0.000 1.038 164 I CB 2.231 40.235 38.000 0.007 0.000 1.244 164 I HN 0.553 nan 8.210 nan 0.000 0.420 165 E N 6.988 127.198 120.200 0.017 0.000 2.175 165 E HA 0.590 4.938 4.350 -0.004 0.000 0.278 165 E C -1.460 175.163 176.600 0.038 0.000 0.969 165 E CA -0.409 56.008 56.400 0.028 0.000 0.796 165 E CB 1.344 31.053 29.700 0.016 0.000 1.104 165 E HN 0.523 nan 8.360 nan 0.000 0.395 166 I N 4.081 124.690 120.570 0.066 0.000 2.439 166 I HA 0.386 4.554 4.170 -0.004 0.000 0.283 166 I C 0.037 176.223 176.117 0.115 0.000 1.023 166 I CA -0.670 60.669 61.300 0.066 0.000 1.100 166 I CB 1.757 39.784 38.000 0.045 0.000 1.238 166 I HN 0.799 nan 8.210 nan 0.000 0.445 167 A N 4.680 127.554 122.820 0.090 0.000 2.783 167 A HA -0.093 4.224 4.320 -0.004 0.000 0.292 167 A C 1.488 179.174 177.584 0.170 0.000 1.495 167 A CA 1.060 53.167 52.037 0.117 0.000 0.787 167 A CB -1.856 17.214 19.000 0.117 0.000 1.017 167 A HN 1.905 nan 8.150 nan 0.000 0.516 168 G N -2.746 106.103 108.800 0.082 0.000 2.179 168 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.260 168 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.260 168 G C -0.123 174.694 174.900 -0.138 0.000 0.977 168 G CA 1.018 46.104 45.100 -0.024 0.000 0.641 168 G HN 1.743 nan 8.290 nan 0.000 0.533 169 H N 0.051 119.122 119.070 0.002 0.000 2.459 169 H HA 0.596 5.149 4.556 -0.004 0.000 0.332 169 H C 0.281 175.610 175.328 0.002 0.000 1.094 169 H CA -0.403 55.646 56.048 0.002 0.000 1.224 169 H CB 1.419 31.183 29.762 0.003 0.000 1.449 169 H HN 0.222 nan 8.280 nan 0.000 0.484 170 K N 2.187 122.640 120.400 0.088 0.000 2.276 170 K HA 0.662 4.979 4.320 -0.004 0.000 0.283 170 K C -0.903 175.735 176.600 0.062 0.000 1.044 170 K CA -0.510 55.809 56.287 0.055 0.000 0.944 170 K CB 0.527 33.042 32.500 0.025 0.000 1.012 170 K HN 0.732 nan 8.250 nan 0.000 0.472 171 A N 4.604 127.452 122.820 0.046 0.000 2.454 171 A HA 0.718 5.036 4.320 -0.004 0.000 0.302 171 A C -1.121 176.480 177.584 0.029 0.000 1.079 171 A CA -0.883 51.176 52.037 0.037 0.000 0.731 171 A CB 0.960 19.980 19.000 0.034 0.000 1.299 171 A HN 0.717 nan 8.150 nan 0.000 0.413 172 I N 1.261 121.847 120.570 0.027 0.000 2.529 172 I HA 0.632 4.799 4.170 -0.004 0.000 0.284 172 I C 0.358 176.493 176.117 0.030 0.000 1.088 172 I CA -0.130 61.186 61.300 0.027 0.000 1.062 172 I CB 1.966 39.981 38.000 0.026 0.000 1.218 172 I HN 0.990 nan 8.210 nan 0.000 0.442 173 G N 3.270 112.092 108.800 0.035 0.000 2.428 173 G HA2 0.342 4.300 3.960 -0.004 0.000 0.305 173 G HA3 0.342 4.300 3.960 -0.004 0.000 0.305 173 G C -1.280 173.652 174.900 0.053 0.000 1.260 173 G CA -0.446 44.678 45.100 0.040 0.000 0.853 173 G HN 0.268 nan 8.290 nan 0.000 0.480 174 T N 0.446 115.033 114.554 0.054 0.000 2.832 174 T HA 0.523 4.870 4.350 -0.004 0.000 0.296 174 T C -0.277 174.467 174.700 0.073 0.000 0.968 174 T CA 0.027 62.172 62.100 0.074 0.000 1.107 174 T CB 1.281 70.187 68.868 0.064 0.000 0.916 174 T HN 0.539 nan 8.240 nan 0.000 0.517 175 V N 5.265 125.242 119.914 0.105 0.000 2.531 175 V HA 0.416 4.533 4.120 -0.004 0.000 0.301 175 V C -0.196 175.982 176.094 0.139 0.000 1.034 175 V CA -0.897 61.457 62.300 0.090 0.000 0.865 175 V CB 1.582 33.438 31.823 0.056 0.000 0.995 175 V HN 0.721 nan 8.190 nan 0.000 0.424 176 L N 5.131 126.409 121.223 0.092 0.000 2.307 176 L HA 0.665 5.003 4.340 -0.004 0.000 0.282 176 L C -0.554 176.353 176.870 0.062 0.000 1.051 176 L CA -0.714 54.178 54.840 0.088 0.000 0.804 176 L CB 1.661 43.751 42.059 0.050 0.000 1.197 176 L HN 0.333 nan 8.230 nan 0.000 0.431 177 V N 2.089 122.042 119.914 0.066 0.000 2.448 177 V HA 0.932 5.049 4.120 -0.004 0.000 0.295 177 V C 0.363 176.434 176.094 -0.039 0.000 1.025 177 V CA -0.245 62.062 62.300 0.012 0.000 0.859 177 V CB 1.304 33.143 31.823 0.026 0.000 0.988 177 V HN 1.010 nan 8.190 nan 0.000 0.431 178 G N 5.079 113.855 108.800 -0.039 0.000 2.428 178 G HA2 0.479 4.436 3.960 -0.004 0.000 0.304 178 G HA3 0.479 4.436 3.960 -0.004 0.000 0.304 178 G C -3.268 171.611 174.900 -0.034 0.000 1.303 178 G CA -0.622 44.450 45.100 -0.046 0.000 0.825 178 G HN 0.396 nan 8.290 nan 0.000 0.484 179 P HA 0.223 nan 4.420 nan 0.000 0.231 179 P C -0.013 177.274 177.300 -0.022 0.000 1.811 179 P CA 0.279 63.365 63.100 -0.024 0.000 1.051 179 P CB 0.255 31.944 31.700 -0.018 0.000 1.951 180 T N 2.402 116.941 114.554 -0.023 0.000 2.882 180 T HA 0.361 4.708 4.350 -0.004 0.000 0.287 180 T C -1.673 173.014 174.700 -0.022 0.000 0.992 180 T CA -2.264 59.822 62.100 -0.024 0.000 1.076 180 T CB 0.879 69.733 68.868 -0.024 0.000 0.961 180 T HN -0.023 nan 8.240 nan 0.000 0.490 181 P HA 0.177 nan 4.420 nan 0.000 0.229 181 P C -0.502 176.788 177.300 -0.017 0.000 1.160 181 P CA 0.296 63.385 63.100 -0.018 0.000 0.777 181 P CB 0.292 31.980 31.700 -0.019 0.000 0.814 182 V N -0.667 119.236 119.914 -0.018 0.000 3.077 182 V HA 0.194 4.312 4.120 -0.004 0.000 0.299 182 V C -0.738 175.346 176.094 -0.017 0.000 1.276 182 V CA -1.086 61.204 62.300 -0.016 0.000 0.993 182 V CB 2.276 34.090 31.823 -0.015 0.000 1.076 182 V HN -0.186 nan 8.190 nan 0.000 0.434 183 N N 2.020 120.711 118.700 -0.016 0.000 2.468 183 N HA 0.317 5.054 4.740 -0.004 0.000 0.265 183 N C -0.511 174.991 175.510 -0.014 0.000 1.199 183 N CA 0.209 53.250 53.050 -0.015 0.000 0.928 183 N CB 1.711 40.190 38.487 -0.014 0.000 1.059 183 N HN 0.578 nan 8.380 nan 0.000 0.467 184 V N 3.685 123.591 119.914 -0.014 0.000 2.588 184 V HA 0.435 4.552 4.120 -0.004 0.000 0.304 184 V C -0.837 175.251 176.094 -0.010 0.000 1.042 184 V CA -0.900 61.392 62.300 -0.014 0.000 0.877 184 V CB 1.458 33.270 31.823 -0.018 0.000 0.996 184 V HN 0.359 nan 8.190 nan 0.000 0.425 185 I N 7.007 127.571 120.570 -0.009 0.000 2.297 185 I HA 0.512 4.679 4.170 -0.004 0.000 0.291 185 I C 1.022 177.134 176.117 -0.009 0.000 1.033 185 I CA 0.327 61.623 61.300 -0.007 0.000 1.253 185 I CB 0.450 38.446 38.000 -0.007 0.000 1.396 185 I HN 0.802 nan 8.210 nan 0.000 0.476 186 G N 5.791 114.587 108.800 -0.006 0.000 2.557 186 G HA2 0.384 4.342 3.960 -0.004 0.000 0.302 186 G HA3 0.384 4.342 3.960 -0.004 0.000 0.302 186 G C 0.868 175.765 174.900 -0.005 0.000 1.311 186 G CA -0.538 44.557 45.100 -0.007 0.000 1.030 186 G HN 0.563 nan 8.290 nan 0.000 0.509 187 R N 0.119 120.616 120.500 -0.005 0.000 2.152 187 R HA -0.125 4.212 4.340 -0.004 0.000 0.232 187 R C 2.378 178.678 176.300 -0.001 0.000 1.117 187 R CA 1.358 57.456 56.100 -0.004 0.000 0.981 187 R CB -0.155 30.143 30.300 -0.003 0.000 0.870 187 R HN 0.701 nan 8.270 nan 0.000 0.451 188 N N 1.271 119.973 118.700 0.005 0.000 2.205 188 N HA -0.194 4.543 4.740 -0.004 0.000 0.186 188 N C 1.489 177.004 175.510 0.008 0.000 1.015 188 N CA 1.472 54.527 53.050 0.009 0.000 0.862 188 N CB -0.228 38.269 38.487 0.016 0.000 0.986 188 N HN 0.305 nan 8.380 nan 0.000 0.429 189 L N -0.329 120.897 121.223 0.005 0.000 2.515 189 L HA 0.240 4.577 4.340 -0.004 0.000 0.223 189 L C 2.349 179.215 176.870 -0.007 0.000 1.079 189 L CA -0.054 54.789 54.840 0.004 0.000 0.857 189 L CB -0.088 41.976 42.059 0.009 0.000 1.050 189 L HN -0.024 nan 8.230 nan 0.000 0.476 190 L N 0.289 121.504 121.223 -0.013 0.000 2.083 190 L HA -0.184 4.153 4.340 -0.004 0.000 0.209 190 L C 2.827 179.679 176.870 -0.030 0.000 1.083 190 L CA 1.986 56.809 54.840 -0.027 0.000 0.752 190 L CB -0.953 41.091 42.059 -0.025 0.000 0.899 190 L HN 0.437 nan 8.230 nan 0.000 0.433 191 T N -3.422 111.122 114.554 -0.016 0.000 2.833 191 T HA -0.229 4.119 4.350 -0.004 0.000 0.269 191 T C 1.745 176.438 174.700 -0.012 0.000 1.054 191 T CA 1.006 63.098 62.100 -0.014 0.000 1.135 191 T CB -0.286 68.579 68.868 -0.005 0.000 0.869 191 T HN 0.391 nan 8.240 nan 0.000 0.466 192 Q N 0.886 120.682 119.800 -0.006 0.000 2.230 192 Q HA 0.117 4.455 4.340 -0.004 0.000 0.202 192 Q C 2.288 178.289 176.000 0.002 0.000 0.963 192 Q CA 1.206 57.012 55.803 0.005 0.000 0.866 192 Q CB -0.388 28.359 28.738 0.015 0.000 0.931 192 Q HN 0.855 nan 8.270 nan 0.000 0.452 193 I N -4.293 116.258 120.570 -0.031 0.000 3.875 193 I HA 0.374 4.542 4.170 -0.004 0.000 0.329 193 I C 0.816 176.849 176.117 -0.139 0.000 1.295 193 I CA 0.465 61.711 61.300 -0.090 0.000 1.129 193 I CB 0.115 38.015 38.000 -0.167 0.000 1.008 193 I HN 0.115 nan 8.210 nan 0.000 0.413 194 G N 1.725 110.482 108.800 -0.072 0.000 2.147 194 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.244 194 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.244 194 G C 0.318 175.177 174.900 -0.069 0.000 1.005 194 G CA 0.007 45.072 45.100 -0.058 0.000 0.713 194 G HN 0.931 nan 8.290 nan 0.000 0.515 195 A N 0.092 122.867 122.820 -0.074 0.000 2.388 195 A HA 0.848 5.166 4.320 -0.004 0.000 0.257 195 A C 0.766 178.328 177.584 -0.036 0.000 1.095 195 A CA 1.028 53.027 52.037 -0.063 0.000 0.791 195 A CB 0.588 19.550 19.000 -0.064 0.000 1.029 195 A HN 1.849 nan 8.150 nan 0.000 0.489 196 T N -0.202 114.335 114.554 -0.029 0.000 2.906 196 T HA 0.594 4.941 4.350 -0.004 0.000 0.295 196 T C -0.779 173.919 174.700 -0.004 0.000 1.061 196 T CA -0.729 61.361 62.100 -0.017 0.000 1.000 196 T CB 1.086 69.942 68.868 -0.021 0.000 1.103 196 T HN 0.587 nan 8.240 nan 0.000 0.486 197 L N 2.129 123.360 121.223 0.013 0.000 2.307 197 L HA 0.603 4.940 4.340 -0.004 0.000 0.282 197 L C -0.571 176.329 176.870 0.051 0.000 1.051 197 L CA -0.358 54.513 54.840 0.050 0.000 0.804 197 L CB 0.872 42.982 42.059 0.086 0.000 1.197 197 L HN 0.769 nan 8.230 nan 0.000 0.431 198 N N 4.772 123.521 118.700 0.082 0.000 2.260 198 N HA 0.620 5.357 4.740 -0.004 0.000 0.293 198 N C -1.397 174.207 175.510 0.157 0.000 1.058 198 N CA -0.198 52.866 53.050 0.023 0.000 0.824 198 N CB 2.373 40.859 38.487 -0.001 0.000 1.551 198 N HN 0.489 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.938 119.950 -0.021 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 199 F CA 0.000 57.988 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