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 3b7v_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 0.000 177.314 177.300 0.023 0.000 1.155 101 P CA 0.000 63.123 63.100 0.038 0.000 0.800 101 P CB 0.000 31.726 31.700 0.044 0.000 0.726 102 Q N 0.916 120.733 119.800 0.028 0.000 2.348 102 Q HA 0.647 4.984 4.340 -0.004 0.000 0.265 102 Q C -1.030 174.991 176.000 0.035 0.000 0.998 102 Q CA -0.558 55.262 55.803 0.028 0.000 0.831 102 Q CB 0.912 29.670 28.738 0.034 0.000 1.251 102 Q HN 0.373 nan 8.270 nan 0.000 0.456 103 I N 4.106 124.692 120.570 0.028 0.000 2.355 103 I HA 0.279 4.447 4.170 -0.004 0.000 0.288 103 I C 0.509 176.643 176.117 0.029 0.000 0.999 103 I CA -0.709 60.610 61.300 0.031 0.000 1.163 103 I CB 1.663 39.672 38.000 0.016 0.000 1.316 103 I HN 0.663 nan 8.210 nan 0.000 0.454 104 T N 3.520 118.112 114.554 0.062 0.000 2.788 104 T HA 0.476 4.823 4.350 -0.004 0.000 0.280 104 T C 0.463 175.147 174.700 -0.027 0.000 0.984 104 T CA -0.556 61.570 62.100 0.044 0.000 0.972 104 T CB 1.366 70.365 68.868 0.219 0.000 1.039 104 T HN 0.487 nan 8.240 nan 0.000 0.530 105 L N -0.554 120.535 121.223 -0.223 0.000 3.066 105 L HA 0.331 4.668 4.340 -0.004 0.000 0.265 105 L C 1.016 177.733 176.870 -0.256 0.000 1.232 105 L CA -0.546 54.159 54.840 -0.226 0.000 1.031 105 L CB -0.125 41.776 42.059 -0.262 0.000 1.379 105 L HN 0.755 nan 8.230 nan 0.000 0.563 106 W N 1.069 122.366 121.300 -0.005 0.000 2.402 106 W HA -0.041 4.617 4.660 -0.003 0.000 0.286 106 W C 1.047 177.562 176.519 -0.007 0.000 1.221 106 W CA 0.424 57.765 57.345 -0.007 0.000 1.257 106 W CB 0.081 29.538 29.460 -0.004 0.000 1.120 106 W HN -0.027 nan 8.180 nan 0.000 0.551 107 K N 0.334 120.842 120.400 0.181 0.000 2.295 107 K HA 0.413 4.730 4.320 -0.004 0.000 0.239 107 K C -0.087 176.539 176.600 0.044 0.000 0.991 107 K CA -1.209 55.139 56.287 0.100 0.000 0.845 107 K CB 1.444 34.000 32.500 0.093 0.000 1.197 107 K HN -0.320 nan 8.250 nan 0.000 0.441 108 R N 2.331 122.847 120.500 0.026 0.000 2.538 108 R HA 0.004 4.341 4.340 -0.004 0.000 0.282 108 R C -1.937 174.368 176.300 0.009 0.000 1.009 108 R CA -0.901 55.204 56.100 0.007 0.000 1.063 108 R CB -0.067 30.236 30.300 0.005 0.000 0.945 108 R HN 0.313 nan 8.270 nan 0.000 0.414 109 P HA 0.069 nan 4.420 nan 0.000 0.244 109 P C -0.746 176.555 177.300 0.001 0.000 1.769 109 P CA 0.168 63.269 63.100 0.001 0.000 1.102 109 P CB 0.082 31.776 31.700 -0.011 0.000 1.937 110 L N 3.073 124.300 121.223 0.007 0.000 2.312 110 L HA 0.498 4.835 4.340 -0.004 0.000 0.281 110 L C 0.883 177.759 176.870 0.010 0.000 1.070 110 L CA -0.781 54.063 54.840 0.006 0.000 0.805 110 L CB 1.586 43.649 42.059 0.007 0.000 1.174 110 L HN 0.121 nan 8.230 nan 0.000 0.434 111 V N -0.845 119.074 119.914 0.008 0.000 3.141 111 V HA 0.626 4.744 4.120 -0.004 0.000 0.312 111 V C -0.141 175.960 176.094 0.012 0.000 1.157 111 V CA -0.651 61.657 62.300 0.013 0.000 1.041 111 V CB 1.942 33.774 31.823 0.016 0.000 1.071 111 V HN 0.625 nan 8.190 nan 0.000 0.441 112 T N 3.852 118.416 114.554 0.016 0.000 2.806 112 T HA 0.681 5.028 4.350 -0.004 0.000 0.290 112 T C -0.002 174.707 174.700 0.015 0.000 0.966 112 T CA 0.086 62.193 62.100 0.013 0.000 1.060 112 T CB 0.564 69.439 68.868 0.012 0.000 0.927 112 T HN 0.932 nan 8.240 nan 0.000 0.485 113 I N -0.194 120.381 120.570 0.008 0.000 2.910 113 I HA 0.809 4.976 4.170 -0.004 0.000 0.310 113 I C -0.636 175.482 176.117 0.002 0.000 1.043 113 I CA -1.266 60.039 61.300 0.009 0.000 1.053 113 I CB 2.139 40.142 38.000 0.004 0.000 1.242 113 I HN 0.367 nan 8.210 nan 0.000 0.452 114 K N 4.717 125.118 120.400 0.002 0.000 2.507 114 K HA 0.704 5.022 4.320 -0.004 0.000 0.252 114 K C -1.854 174.741 176.600 -0.009 0.000 0.943 114 K CA -0.648 55.637 56.287 -0.004 0.000 0.808 114 K CB 2.196 34.695 32.500 -0.002 0.000 1.142 114 K HN 0.822 nan 8.250 nan 0.000 0.426 115 I N 2.522 123.081 120.570 -0.018 0.000 2.692 115 I HA 0.367 4.535 4.170 -0.004 0.000 0.293 115 I C 0.357 176.453 176.117 -0.036 0.000 1.200 115 I CA 0.033 61.317 61.300 -0.027 0.000 1.036 115 I CB 1.886 39.865 38.000 -0.034 0.000 1.258 115 I HN 0.857 nan 8.210 nan 0.000 0.421 116 G N 4.499 113.275 108.800 -0.039 0.000 2.258 116 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.274 116 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.274 116 G C 1.083 175.965 174.900 -0.029 0.000 1.021 116 G CA 0.668 45.744 45.100 -0.041 0.000 0.798 116 G HN 2.138 nan 8.290 nan 0.000 0.507 117 G N -2.121 106.666 108.800 -0.021 0.000 2.179 117 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.260 117 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.260 117 G C 0.206 175.097 174.900 -0.016 0.000 0.977 117 G CA 1.068 46.159 45.100 -0.016 0.000 0.641 117 G HN 1.244 nan 8.290 nan 0.000 0.533 118 Q N -0.114 119.675 119.800 -0.019 0.000 2.282 118 Q HA 0.693 5.031 4.340 -0.004 0.000 0.260 118 Q C 0.228 176.219 176.000 -0.015 0.000 0.964 118 Q CA -0.734 55.058 55.803 -0.018 0.000 0.880 118 Q CB 1.889 30.613 28.738 -0.024 0.000 1.286 118 Q HN 0.358 nan 8.270 nan 0.000 0.445 119 L N 2.546 123.763 121.223 -0.011 0.000 2.349 119 L HA 0.444 4.781 4.340 -0.004 0.000 0.275 119 L C -0.020 176.844 176.870 -0.010 0.000 1.115 119 L CA -0.043 54.792 54.840 -0.008 0.000 0.820 119 L CB 0.435 42.491 42.059 -0.005 0.000 1.135 119 L HN 0.489 nan 8.230 nan 0.000 0.445 120 K N 1.854 122.248 120.400 -0.009 0.000 2.509 120 K HA 0.420 4.737 4.320 -0.004 0.000 0.266 120 K C -1.255 175.342 176.600 -0.005 0.000 0.987 120 K CA -0.902 55.379 56.287 -0.010 0.000 0.868 120 K CB 2.671 35.162 32.500 -0.015 0.000 1.421 120 K HN 0.458 nan 8.250 nan 0.000 0.444 121 E N 0.719 120.916 120.200 -0.005 0.000 2.204 121 E HA 0.619 4.966 4.350 -0.004 0.000 0.276 121 E C -1.559 175.039 176.600 -0.005 0.000 0.974 121 E CA -0.634 55.765 56.400 -0.003 0.000 0.815 121 E CB 1.472 31.171 29.700 -0.002 0.000 1.119 121 E HN 0.620 nan 8.360 nan 0.000 0.393 122 A N 3.577 126.395 122.820 -0.003 0.000 2.587 122 A HA 0.501 4.818 4.320 -0.004 0.000 0.293 122 A C -1.828 175.753 177.584 -0.005 0.000 1.087 122 A CA -0.771 51.262 52.037 -0.006 0.000 0.692 122 A CB 1.330 20.326 19.000 -0.006 0.000 1.291 122 A HN 0.549 nan 8.150 nan 0.000 0.407 123 L N 1.427 122.645 121.223 -0.009 0.000 2.276 123 L HA 0.511 4.849 4.340 -0.004 0.000 0.286 123 L C -0.566 176.296 176.870 -0.013 0.000 1.061 123 L CA -0.243 54.591 54.840 -0.011 0.000 0.807 123 L CB 0.630 42.680 42.059 -0.013 0.000 1.177 123 L HN 0.581 nan 8.230 nan 0.000 0.429 124 L N 4.979 126.194 121.223 -0.014 0.000 2.433 124 L HA 0.223 4.561 4.340 -0.004 0.000 0.275 124 L C -0.340 176.518 176.870 -0.021 0.000 1.128 124 L CA 0.095 54.924 54.840 -0.018 0.000 0.875 124 L CB 0.142 42.189 42.059 -0.020 0.000 1.171 124 L HN 0.578 nan 8.230 nan 0.000 0.463 125 D N 1.949 122.337 120.400 -0.021 0.000 2.420 125 D HA 0.108 4.746 4.640 -0.004 0.000 0.255 125 D C 1.133 177.420 176.300 -0.021 0.000 1.185 125 D CA -0.410 53.576 54.000 -0.023 0.000 0.904 125 D CB 1.422 42.209 40.800 -0.023 0.000 1.102 125 D HN 0.576 nan 8.370 nan 0.000 0.534 126 T N -0.281 114.261 114.554 -0.021 0.000 3.007 126 T HA 0.019 4.366 4.350 -0.004 0.000 0.270 126 T C 1.711 176.401 174.700 -0.016 0.000 1.107 126 T CA 0.674 62.765 62.100 -0.015 0.000 1.118 126 T CB 0.055 68.917 68.868 -0.010 0.000 0.889 126 T HN 0.301 nan 8.240 nan 0.000 0.506 127 G N 0.644 109.431 108.800 -0.022 0.000 2.920 127 G HA2 0.484 4.441 3.960 -0.004 0.000 0.208 127 G HA3 0.484 4.441 3.960 -0.004 0.000 0.208 127 G C 0.424 175.307 174.900 -0.027 0.000 1.159 127 G CA 0.028 45.113 45.100 -0.025 0.000 0.784 127 G HN 0.816 nan 8.290 nan 0.000 0.535 128 A N 0.347 123.152 122.820 -0.024 0.000 2.288 128 A HA 0.539 4.856 4.320 -0.004 0.000 0.320 128 A C 0.619 178.194 177.584 -0.016 0.000 1.217 128 A CA -0.501 51.522 52.037 -0.024 0.000 0.840 128 A CB 0.937 19.922 19.000 -0.024 0.000 1.179 128 A HN 0.029 nan 8.150 nan 0.000 0.504 129 D N 0.895 121.287 120.400 -0.014 0.000 2.178 129 D HA -0.040 4.597 4.640 -0.004 0.000 0.202 129 D C -0.059 176.241 176.300 0.001 0.000 0.974 129 D CA 1.593 55.591 54.000 -0.004 0.000 0.841 129 D CB 0.265 41.065 40.800 0.000 0.000 0.953 129 D HN 0.642 nan 8.370 nan 0.000 0.478 130 D N -0.703 119.697 120.400 -0.001 0.000 2.490 130 D HA 0.224 4.861 4.640 -0.004 0.000 0.232 130 D C -0.435 175.866 176.300 0.003 0.000 1.053 130 D CA -0.379 53.625 54.000 0.007 0.000 0.914 130 D CB 1.772 42.580 40.800 0.013 0.000 1.431 130 D HN -0.272 nan 8.370 nan 0.000 0.483 131 T N 0.688 115.248 114.554 0.010 0.000 2.780 131 T HA 0.422 4.769 4.350 -0.004 0.000 0.294 131 T C -0.032 174.675 174.700 0.011 0.000 0.949 131 T CA -0.390 61.715 62.100 0.008 0.000 1.074 131 T CB 0.808 69.683 68.868 0.012 0.000 0.910 131 T HN 0.064 nan 8.240 nan 0.000 0.501 132 V N 5.466 125.380 119.914 0.001 0.000 2.525 132 V HA 0.519 4.636 4.120 -0.004 0.000 0.299 132 V C -0.543 175.546 176.094 -0.009 0.000 1.034 132 V CA -0.930 61.370 62.300 -0.001 0.000 0.863 132 V CB 1.620 33.437 31.823 -0.010 0.000 0.999 132 V HN 0.720 nan 8.190 nan 0.000 0.423 133 I N 3.083 123.647 120.570 -0.010 0.000 2.740 133 I HA 0.457 4.624 4.170 -0.004 0.000 0.303 133 I C 0.566 176.666 176.117 -0.028 0.000 1.044 133 I CA -0.674 60.613 61.300 -0.022 0.000 1.064 133 I CB 2.231 40.213 38.000 -0.030 0.000 1.249 133 I HN 0.883 nan 8.210 nan 0.000 0.433 134 E N 2.657 122.839 120.200 -0.030 0.000 2.422 134 E HA -0.024 4.324 4.350 -0.004 0.000 0.260 134 E C -0.274 176.300 176.600 -0.044 0.000 1.108 134 E CA -0.483 55.897 56.400 -0.033 0.000 0.943 134 E CB 0.642 30.325 29.700 -0.029 0.000 0.961 134 E HN 0.447 nan 8.360 nan 0.000 0.443 135 E N 1.987 122.160 120.200 -0.046 0.000 2.765 135 E HA -0.047 4.300 4.350 -0.004 0.000 0.256 135 E C -0.419 176.145 176.600 -0.060 0.000 0.935 135 E CA 0.956 57.323 56.400 -0.056 0.000 0.954 135 E CB -0.002 29.669 29.700 -0.048 0.000 0.908 135 E HN 0.551 nan 8.360 nan 0.000 0.500 136 M N 1.150 120.702 119.600 -0.080 0.000 2.833 136 M HA 0.440 4.918 4.480 -0.004 0.000 0.270 136 M C -1.204 175.022 176.300 -0.124 0.000 1.209 136 M CA -0.849 54.398 55.300 -0.089 0.000 0.826 136 M CB 1.570 34.115 32.600 -0.092 0.000 1.657 136 M HN 0.104 nan 8.290 nan 0.000 0.492 137 S N 1.761 117.395 115.700 -0.111 0.000 2.499 137 S HA 0.765 5.232 4.470 -0.004 0.000 0.279 137 S C -0.671 173.808 174.600 -0.202 0.000 1.219 137 S CA -0.697 57.429 58.200 -0.123 0.000 1.062 137 S CB 0.541 63.705 63.200 -0.059 0.000 0.978 137 S HN 0.484 nan 8.310 nan 0.000 0.489 138 L N 4.074 125.092 121.223 -0.343 0.000 2.341 138 L HA 0.590 4.927 4.340 -0.004 0.000 0.267 138 L C -2.097 174.655 176.870 -0.197 0.000 1.009 138 L CA -2.245 52.345 54.840 -0.416 0.000 0.819 138 L CB 1.771 43.272 42.059 -0.930 0.000 1.323 138 L HN 0.409 nan 8.230 nan 0.000 0.425 139 P HA 0.432 nan 4.420 nan 0.000 0.276 139 P C -0.009 177.396 177.300 0.176 0.000 1.244 139 P CA 0.163 63.295 63.100 0.054 0.000 0.801 139 P CB 1.142 32.862 31.700 0.033 0.000 1.006 140 G N 0.878 109.789 108.800 0.185 0.000 2.698 140 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.225 140 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.225 140 G C -0.735 174.323 174.900 0.263 0.000 1.345 140 G CA -0.799 44.419 45.100 0.197 0.000 0.871 140 G HN 0.717 nan 8.290 nan 0.000 0.540 141 R N -0.227 120.367 120.500 0.158 0.000 2.528 141 R HA 0.563 4.900 4.340 -0.004 0.000 0.271 141 R C 0.459 176.772 176.300 0.023 0.000 1.056 141 R CA 0.104 56.243 56.100 0.065 0.000 1.117 141 R CB 0.834 31.105 30.300 -0.048 0.000 1.085 141 R HN 0.726 nan 8.270 nan 0.000 0.530 142 W N 0.914 122.044 121.300 -0.283 0.000 2.820 142 W HA 0.567 5.224 4.660 -0.005 0.000 0.350 142 W C -1.149 175.217 176.519 -0.254 0.000 1.116 142 W CA -1.182 55.865 57.345 -0.497 0.000 1.146 142 W CB 0.688 29.564 29.460 -0.973 0.000 1.433 142 W HN 0.519 nan 8.180 nan 0.000 0.561 143 K N 1.522 121.928 120.400 0.010 0.000 2.395 143 K HA 0.648 4.965 4.320 -0.004 0.000 0.247 143 K C -2.839 173.865 176.600 0.174 0.000 0.973 143 K CA -1.698 54.556 56.287 -0.055 0.000 0.828 143 K CB 2.596 35.065 32.500 -0.051 0.000 1.272 143 K HN 0.081 nan 8.250 nan 0.000 0.439 144 P HA 0.229 nan 4.420 nan 0.000 0.282 144 P C -1.526 175.851 177.300 0.129 0.000 1.249 144 P CA -0.391 62.830 63.100 0.203 0.000 0.806 144 P CB 1.223 32.994 31.700 0.119 0.000 0.984 145 K N 2.038 122.519 120.400 0.135 0.000 2.542 145 K HA 0.504 4.822 4.320 -0.004 0.000 0.259 145 K C -1.054 175.614 176.600 0.113 0.000 0.932 145 K CA -0.666 55.683 56.287 0.104 0.000 0.820 145 K CB 1.484 34.038 32.500 0.090 0.000 1.345 145 K HN 0.303 nan 8.250 nan 0.000 0.432 146 M N 5.466 125.146 119.600 0.133 0.000 2.268 146 M HA 0.454 4.932 4.480 -0.004 0.000 0.344 146 M C -0.309 176.131 176.300 0.233 0.000 1.106 146 M CA -0.727 54.694 55.300 0.201 0.000 1.010 146 M CB 0.802 33.547 32.600 0.242 0.000 1.649 146 M HN 0.629 nan 8.290 nan 0.000 0.443 147 I N -0.563 120.104 120.570 0.161 0.000 2.785 147 I HA 0.986 5.154 4.170 -0.004 0.000 0.302 147 I C -0.072 175.834 176.117 -0.352 0.000 1.069 147 I CA -0.896 60.393 61.300 -0.019 0.000 1.045 147 I CB 2.391 40.370 38.000 -0.035 0.000 1.236 147 I HN 0.631 nan 8.210 nan 0.000 0.429 148 G N 2.060 110.433 108.800 -0.712 0.000 2.415 148 G HA2 0.733 4.691 3.960 -0.004 0.000 0.327 148 G HA3 0.733 4.691 3.960 -0.004 0.000 0.327 148 G C -0.617 173.984 174.900 -0.498 0.000 1.182 148 G CA -0.582 43.822 45.100 -1.161 0.000 0.924 148 G HN 1.094 nan 8.290 nan 0.000 0.470 149 G N 0.287 108.866 108.800 -0.370 0.000 3.135 149 G HA2 0.430 4.388 3.960 -0.004 0.000 0.278 149 G HA3 0.430 4.388 3.960 -0.004 0.000 0.278 149 G C 0.619 175.434 174.900 -0.143 0.000 1.302 149 G CA -0.462 44.520 45.100 -0.196 0.000 0.880 149 G HN 0.569 nan 8.290 nan 0.000 0.574 150 I N 0.630 121.147 120.570 -0.089 0.000 2.335 150 I HA 0.012 4.180 4.170 -0.004 0.000 0.251 150 I C 2.360 178.452 176.117 -0.043 0.000 1.129 150 I CA 2.342 63.608 61.300 -0.057 0.000 1.402 150 I CB -0.170 37.805 38.000 -0.043 0.000 1.069 150 I HN 0.465 nan 8.210 nan 0.000 0.424 151 G N -0.962 107.811 108.800 -0.045 0.000 3.042 151 G HA2 0.507 4.464 3.960 -0.004 0.000 0.212 151 G HA3 0.507 4.464 3.960 -0.004 0.000 0.212 151 G C 0.691 175.590 174.900 -0.002 0.000 1.166 151 G CA 0.424 45.512 45.100 -0.019 0.000 0.767 151 G HN 0.837 nan 8.290 nan 0.000 0.546 152 G N -1.012 107.773 108.800 -0.024 0.000 2.315 152 G HA2 0.159 4.116 3.960 -0.004 0.000 0.296 152 G HA3 0.159 4.116 3.960 -0.004 0.000 0.296 152 G C -1.261 173.619 174.900 -0.034 0.000 1.289 152 G CA -1.130 44.001 45.100 0.052 0.000 0.996 152 G HN 0.122 nan 8.290 nan 0.000 0.487 153 F N 0.808 120.760 119.950 0.003 0.000 2.425 153 F HA 0.798 5.325 4.527 -0.001 0.000 0.331 153 F C 1.083 176.886 175.800 0.005 0.000 1.085 153 F CA -0.180 57.823 58.000 0.005 0.000 1.028 153 F CB 1.704 40.708 39.000 0.007 0.000 1.177 153 F HN 0.613 nan 8.300 nan 0.000 0.487 154 I N -0.786 119.873 120.570 0.149 0.000 2.934 154 I HA 0.572 4.739 4.170 -0.004 0.000 0.306 154 I C -1.411 174.772 176.117 0.110 0.000 1.110 154 I CA -1.209 60.150 61.300 0.099 0.000 1.019 154 I CB 2.329 40.349 38.000 0.033 0.000 1.227 154 I HN 0.381 nan 8.210 nan 0.000 0.434 155 K N 3.474 123.923 120.400 0.082 0.000 2.205 155 K HA 0.631 4.948 4.320 -0.004 0.000 0.279 155 K C -0.528 176.092 176.600 0.034 0.000 1.027 155 K CA -0.615 55.717 56.287 0.074 0.000 0.932 155 K CB 1.919 34.462 32.500 0.072 0.000 1.032 155 K HN 0.582 nan 8.250 nan 0.000 0.466 156 V N -0.384 119.551 119.914 0.036 0.000 3.141 156 V HA 0.568 4.685 4.120 -0.004 0.000 0.312 156 V C -0.871 175.200 176.094 -0.038 0.000 1.157 156 V CA -1.367 60.924 62.300 -0.014 0.000 1.041 156 V CB 1.913 33.739 31.823 0.006 0.000 1.071 156 V HN 0.670 nan 8.190 nan 0.000 0.441 157 R N 1.528 121.940 120.500 -0.146 0.000 2.255 157 R HA 0.475 4.812 4.340 -0.004 0.000 0.326 157 R C -0.674 175.607 176.300 -0.032 0.000 0.986 157 R CA -0.389 55.562 56.100 -0.248 0.000 0.847 157 R CB 1.669 31.482 30.300 -0.812 0.000 1.111 157 R HN 0.885 nan 8.270 nan 0.000 0.452 158 Q N 3.468 123.298 119.800 0.051 0.000 2.331 158 Q HA 0.202 4.539 4.340 -0.004 0.000 0.257 158 Q C -1.454 174.532 176.000 -0.024 0.000 0.957 158 Q CA -0.457 55.384 55.803 0.064 0.000 0.923 158 Q CB 0.714 29.502 28.738 0.082 0.000 1.212 158 Q HN 0.506 nan 8.270 nan 0.000 0.443 159 Y N 2.548 122.917 120.300 0.114 0.000 2.328 159 Y HA 0.307 4.855 4.550 -0.003 0.000 0.337 159 Y C -0.292 175.651 175.900 0.070 0.000 0.966 159 Y CA -0.867 57.297 58.100 0.107 0.000 1.136 159 Y CB 1.441 39.948 38.460 0.079 0.000 1.170 159 Y HN 0.594 nan 8.280 nan 0.000 0.470 160 D N 1.972 122.487 120.400 0.192 0.000 2.229 160 D HA 0.149 4.786 4.640 -0.004 0.000 0.249 160 D C -0.164 176.204 176.300 0.113 0.000 1.027 160 D CA -0.360 53.713 54.000 0.122 0.000 0.923 160 D CB 1.320 42.168 40.800 0.079 0.000 1.174 160 D HN 0.605 nan 8.370 nan 0.000 0.443 161 Q N 0.246 120.094 119.800 0.080 0.000 2.460 161 Q HA -0.167 4.170 4.340 -0.004 0.000 0.311 161 Q C -0.979 175.056 176.000 0.059 0.000 1.396 161 Q CA 0.210 56.049 55.803 0.060 0.000 0.838 161 Q CB -0.616 28.153 28.738 0.052 0.000 1.140 161 Q HN 0.342 nan 8.270 nan 0.000 0.415 162 I N 1.650 122.254 120.570 0.058 0.000 2.353 162 I HA 0.294 4.461 4.170 -0.004 0.000 0.293 162 I C 0.931 177.062 176.117 0.023 0.000 0.992 162 I CA -0.484 60.838 61.300 0.037 0.000 1.268 162 I CB 1.082 39.099 38.000 0.030 0.000 1.387 162 I HN 0.223 nan 8.210 nan 0.000 0.478 163 I N 7.026 127.604 120.570 0.013 0.000 2.416 163 I HA 0.323 4.491 4.170 -0.004 0.000 0.288 163 I C 0.086 176.205 176.117 0.004 0.000 1.051 163 I CA 0.064 61.370 61.300 0.011 0.000 1.375 163 I CB 0.877 38.882 38.000 0.008 0.000 1.407 163 I HN 0.450 nan 8.210 nan 0.000 0.516 164 I N 6.080 126.656 120.570 0.010 0.000 2.692 164 I HA 0.328 4.495 4.170 -0.004 0.000 0.293 164 I C -0.918 175.210 176.117 0.018 0.000 1.200 164 I CA -0.429 60.876 61.300 0.008 0.000 1.036 164 I CB 2.214 40.218 38.000 0.006 0.000 1.258 164 I HN 0.653 nan 8.210 nan 0.000 0.421 165 E N 7.667 127.878 120.200 0.018 0.000 2.175 165 E HA 0.520 4.868 4.350 -0.004 0.000 0.278 165 E C -1.570 175.054 176.600 0.039 0.000 0.969 165 E CA -0.661 55.758 56.400 0.031 0.000 0.796 165 E CB 1.481 31.193 29.700 0.019 0.000 1.104 165 E HN 0.596 nan 8.360 nan 0.000 0.395 166 I N 3.937 124.548 120.570 0.069 0.000 2.411 166 I HA 0.312 4.480 4.170 -0.004 0.000 0.284 166 I C 0.220 176.404 176.117 0.111 0.000 1.012 166 I CA -0.412 60.926 61.300 0.064 0.000 1.119 166 I CB 1.705 39.729 38.000 0.040 0.000 1.261 166 I HN 0.820 nan 8.210 nan 0.000 0.448 167 A N 4.731 127.603 122.820 0.086 0.000 2.783 167 A HA -0.109 4.209 4.320 -0.004 0.000 0.292 167 A C 1.506 179.197 177.584 0.178 0.000 1.495 167 A CA 1.035 53.142 52.037 0.117 0.000 0.787 167 A CB -1.882 17.183 19.000 0.108 0.000 1.017 167 A HN 1.875 nan 8.150 nan 0.000 0.516 168 G N -2.406 106.449 108.800 0.092 0.000 2.184 168 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.264 168 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.264 168 G C -0.046 174.797 174.900 -0.095 0.000 0.975 168 G CA 0.722 45.822 45.100 -0.002 0.000 0.642 168 G HN 1.555 nan 8.290 nan 0.000 0.536 169 H N 0.126 119.197 119.070 0.002 0.000 2.467 169 H HA 0.454 5.007 4.556 -0.004 0.000 0.326 169 H C 0.296 175.625 175.328 0.002 0.000 1.094 169 H CA -0.381 55.669 56.048 0.002 0.000 1.253 169 H CB 1.787 31.550 29.762 0.003 0.000 1.439 169 H HN 0.212 nan 8.280 nan 0.000 0.479 170 K N 2.001 122.453 120.400 0.088 0.000 2.249 170 K HA 0.502 4.820 4.320 -0.004 0.000 0.280 170 K C -1.105 175.532 176.600 0.062 0.000 1.033 170 K CA -0.409 55.911 56.287 0.055 0.000 0.946 170 K CB 0.702 33.217 32.500 0.026 0.000 1.005 170 K HN 0.716 nan 8.250 nan 0.000 0.469 171 A N 4.590 127.437 122.820 0.045 0.000 2.498 171 A HA 0.765 5.083 4.320 -0.004 0.000 0.298 171 A C -1.261 176.339 177.584 0.028 0.000 1.075 171 A CA -0.891 51.167 52.037 0.036 0.000 0.714 171 A CB 0.931 19.951 19.000 0.033 0.000 1.299 171 A HN 0.684 nan 8.150 nan 0.000 0.407 172 I N 1.271 121.857 120.570 0.027 0.000 2.529 172 I HA 0.640 4.808 4.170 -0.004 0.000 0.284 172 I C 0.344 176.479 176.117 0.030 0.000 1.088 172 I CA -0.179 61.137 61.300 0.027 0.000 1.062 172 I CB 1.957 39.972 38.000 0.025 0.000 1.218 172 I HN 0.998 nan 8.210 nan 0.000 0.442 173 G N 3.242 112.063 108.800 0.035 0.000 2.428 173 G HA2 0.335 4.292 3.960 -0.004 0.000 0.305 173 G HA3 0.335 4.292 3.960 -0.004 0.000 0.305 173 G C -1.257 173.674 174.900 0.052 0.000 1.260 173 G CA -0.463 44.660 45.100 0.039 0.000 0.853 173 G HN 0.275 nan 8.290 nan 0.000 0.480 174 T N 0.461 115.048 114.554 0.055 0.000 2.851 174 T HA 0.506 4.854 4.350 -0.004 0.000 0.298 174 T C -0.185 174.560 174.700 0.074 0.000 0.977 174 T CA 0.082 62.227 62.100 0.074 0.000 1.126 174 T CB 1.183 70.090 68.868 0.065 0.000 0.916 174 T HN 0.542 nan 8.240 nan 0.000 0.529 175 V N 5.264 125.242 119.914 0.107 0.000 2.540 175 V HA 0.444 4.562 4.120 -0.004 0.000 0.302 175 V C -0.197 175.983 176.094 0.143 0.000 1.035 175 V CA -0.922 61.433 62.300 0.092 0.000 0.873 175 V CB 1.670 33.526 31.823 0.054 0.000 0.992 175 V HN 0.712 nan 8.190 nan 0.000 0.428 176 L N 4.846 126.125 121.223 0.093 0.000 2.307 176 L HA 0.681 5.018 4.340 -0.004 0.000 0.282 176 L C -0.598 176.312 176.870 0.067 0.000 1.051 176 L CA -0.798 54.098 54.840 0.093 0.000 0.804 176 L CB 1.750 43.842 42.059 0.054 0.000 1.197 176 L HN 0.325 nan 8.230 nan 0.000 0.431 177 V N 2.031 121.990 119.914 0.074 0.000 2.448 177 V HA 0.924 5.042 4.120 -0.004 0.000 0.295 177 V C 0.382 176.456 176.094 -0.034 0.000 1.025 177 V CA -0.198 62.112 62.300 0.016 0.000 0.859 177 V CB 1.234 33.077 31.823 0.033 0.000 0.988 177 V HN 1.014 nan 8.190 nan 0.000 0.431 178 G N 5.256 114.034 108.800 -0.037 0.000 2.342 178 G HA2 0.462 4.420 3.960 -0.004 0.000 0.297 178 G HA3 0.462 4.420 3.960 -0.004 0.000 0.297 178 G C -3.245 171.636 174.900 -0.033 0.000 1.313 178 G CA -0.623 44.451 45.100 -0.044 0.000 0.830 178 G HN 0.402 nan 8.290 nan 0.000 0.506 179 P HA 0.224 nan 4.420 nan 0.000 0.244 179 P C -0.101 177.186 177.300 -0.021 0.000 1.769 179 P CA 0.363 63.450 63.100 -0.023 0.000 1.102 179 P CB 0.267 31.957 31.700 -0.017 0.000 1.937 180 T N 2.859 117.400 114.554 -0.023 0.000 2.867 180 T HA 0.378 4.726 4.350 -0.004 0.000 0.282 180 T C -1.330 173.357 174.700 -0.021 0.000 1.000 180 T CA -2.316 59.770 62.100 -0.023 0.000 1.042 180 T CB 0.991 69.844 68.868 -0.024 0.000 0.973 180 T HN 0.036 nan 8.240 nan 0.000 0.465 181 P HA 0.104 nan 4.420 nan 0.000 0.221 181 P C 0.192 177.482 177.300 -0.016 0.000 1.150 181 P CA 0.471 63.561 63.100 -0.018 0.000 0.800 181 P CB 0.255 31.944 31.700 -0.018 0.000 0.787 182 V N -0.196 119.707 119.914 -0.018 0.000 3.012 182 V HA 0.329 4.447 4.120 -0.004 0.000 0.307 182 V C -1.293 174.791 176.094 -0.017 0.000 1.166 182 V CA -1.121 61.169 62.300 -0.016 0.000 0.974 182 V CB 2.203 34.017 31.823 -0.015 0.000 1.040 182 V HN -0.176 nan 8.190 nan 0.000 0.428 183 N N 5.198 123.889 118.700 -0.016 0.000 2.483 183 N HA 0.347 5.085 4.740 -0.004 0.000 0.264 183 N C -0.366 175.136 175.510 -0.014 0.000 1.197 183 N CA 0.324 53.365 53.050 -0.016 0.000 0.927 183 N CB 0.796 39.274 38.487 -0.015 0.000 1.065 183 N HN 0.768 nan 8.380 nan 0.000 0.461 184 I N -0.816 119.745 120.570 -0.014 0.000 2.498 184 I HA 0.467 4.635 4.170 -0.004 0.000 0.290 184 I C -0.854 175.256 176.117 -0.011 0.000 1.032 184 I CA -0.943 60.349 61.300 -0.015 0.000 1.073 184 I CB 1.523 39.512 38.000 -0.019 0.000 1.251 184 I HN 0.065 nan 8.210 nan 0.000 0.426 185 I N 5.861 126.425 120.570 -0.011 0.000 2.297 185 I HA 0.479 4.647 4.170 -0.004 0.000 0.291 185 I C 0.941 177.051 176.117 -0.011 0.000 1.033 185 I CA 0.054 61.349 61.300 -0.009 0.000 1.253 185 I CB 0.533 38.527 38.000 -0.009 0.000 1.396 185 I HN 0.883 nan 8.210 nan 0.000 0.476 186 G N 5.760 114.555 108.800 -0.008 0.000 2.557 186 G HA2 0.403 4.361 3.960 -0.004 0.000 0.302 186 G HA3 0.403 4.361 3.960 -0.004 0.000 0.302 186 G C 0.833 175.729 174.900 -0.007 0.000 1.311 186 G CA -0.542 44.553 45.100 -0.008 0.000 1.030 186 G HN 0.557 nan 8.290 nan 0.000 0.509 187 R N 0.094 120.591 120.500 -0.006 0.000 2.152 187 R HA -0.118 4.220 4.340 -0.004 0.000 0.232 187 R C 2.357 178.656 176.300 -0.001 0.000 1.117 187 R CA 1.314 57.410 56.100 -0.005 0.000 0.981 187 R CB -0.121 30.177 30.300 -0.003 0.000 0.870 187 R HN 0.696 nan 8.270 nan 0.000 0.451 188 N N 1.205 119.907 118.700 0.004 0.000 2.223 188 N HA -0.188 4.549 4.740 -0.004 0.000 0.185 188 N C 1.509 177.023 175.510 0.008 0.000 1.016 188 N CA 1.441 54.496 53.050 0.009 0.000 0.863 188 N CB -0.236 38.261 38.487 0.015 0.000 0.983 188 N HN 0.296 nan 8.380 nan 0.000 0.429 189 L N -0.284 120.941 121.223 0.005 0.000 2.470 189 L HA 0.235 4.573 4.340 -0.004 0.000 0.219 189 L C 2.359 179.225 176.870 -0.008 0.000 1.071 189 L CA -0.032 54.810 54.840 0.004 0.000 0.850 189 L CB -0.116 41.947 42.059 0.007 0.000 1.040 189 L HN -0.024 nan 8.230 nan 0.000 0.475 190 L N 0.291 121.505 121.223 -0.015 0.000 2.079 190 L HA -0.190 4.148 4.340 -0.004 0.000 0.210 190 L C 2.819 179.672 176.870 -0.028 0.000 1.081 190 L CA 1.989 56.812 54.840 -0.028 0.000 0.752 190 L CB -0.987 41.057 42.059 -0.026 0.000 0.896 190 L HN 0.439 nan 8.230 nan 0.000 0.433 191 T N -3.511 111.034 114.554 -0.015 0.000 2.821 191 T HA -0.216 4.132 4.350 -0.004 0.000 0.267 191 T C 1.766 176.461 174.700 -0.009 0.000 1.046 191 T CA 0.926 63.019 62.100 -0.012 0.000 1.139 191 T CB -0.283 68.582 68.868 -0.004 0.000 0.871 191 T HN 0.376 nan 8.240 nan 0.000 0.454 192 Q N 0.927 120.725 119.800 -0.003 0.000 2.224 192 Q HA 0.063 4.400 4.340 -0.004 0.000 0.203 192 Q C 2.331 178.335 176.000 0.007 0.000 0.970 192 Q CA 1.379 57.186 55.803 0.007 0.000 0.865 192 Q CB -0.417 28.330 28.738 0.016 0.000 0.922 192 Q HN 0.854 nan 8.270 nan 0.000 0.445 193 I N -4.399 116.158 120.570 -0.022 0.000 3.883 193 I HA 0.363 4.531 4.170 -0.004 0.000 0.326 193 I C 0.829 176.885 176.117 -0.102 0.000 1.283 193 I CA 0.543 61.804 61.300 -0.064 0.000 1.161 193 I CB 0.189 38.093 38.000 -0.159 0.000 1.012 193 I HN 0.136 nan 8.210 nan 0.000 0.421 194 G N 1.683 110.450 108.800 -0.055 0.000 2.132 194 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.228 194 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.228 194 G C 0.328 175.194 174.900 -0.057 0.000 1.000 194 G CA -0.035 45.039 45.100 -0.042 0.000 0.693 194 G HN 0.918 nan 8.290 nan 0.000 0.515 195 A N 0.100 122.880 122.820 -0.067 0.000 2.388 195 A HA 0.838 5.156 4.320 -0.004 0.000 0.257 195 A C 0.795 178.357 177.584 -0.036 0.000 1.095 195 A CA 1.110 53.111 52.037 -0.060 0.000 0.791 195 A CB 0.544 19.506 19.000 -0.063 0.000 1.029 195 A HN 1.865 nan 8.150 nan 0.000 0.489 196 T N -0.410 114.127 114.554 -0.029 0.000 2.906 196 T HA 0.589 4.936 4.350 -0.004 0.000 0.295 196 T C -0.802 173.893 174.700 -0.008 0.000 1.075 196 T CA -0.735 61.353 62.100 -0.020 0.000 1.005 196 T CB 1.078 69.931 68.868 -0.025 0.000 1.136 196 T HN 0.650 nan 8.240 nan 0.000 0.498 197 L N 2.170 123.396 121.223 0.005 0.000 2.289 197 L HA 0.594 4.932 4.340 -0.004 0.000 0.285 197 L C -0.667 176.220 176.870 0.029 0.000 1.049 197 L CA -0.349 54.515 54.840 0.040 0.000 0.804 197 L CB 0.669 42.775 42.059 0.078 0.000 1.195 197 L HN 0.752 nan 8.230 nan 0.000 0.428 198 N N 5.149 123.883 118.700 0.056 0.000 2.249 198 N HA 0.640 5.377 4.740 -0.004 0.000 0.296 198 N C -1.358 174.218 175.510 0.111 0.000 1.051 198 N CA -0.196 52.845 53.050 -0.015 0.000 0.815 198 N CB 2.385 40.858 38.487 -0.024 0.000 1.487 198 N HN 0.497 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 57.988 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