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 3cag_1_D DATA FIRST_RESID 93 DATA SEQUENCE GTDRMARLLG ELLVSTDDSG NLAVLRTPPG AAHYLASAID RAALPQVVGT DATA SEQUENCE IAGDDTILVV AREPTTGAQL AGMFENLR 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.000 93 G HA3 0.000 3.956 3.960 -0.006 0.000 0.000 93 G C 0.000 174.900 174.900 0.001 0.000 0.000 93 G CA 0.000 45.100 45.100 0.001 0.000 0.000 94 T N -0.084 114.473 114.554 0.005 0.000 2.867 94 T HA 0.022 4.368 4.350 -0.006 0.000 0.268 94 T C 1.564 176.269 174.700 0.007 0.000 1.057 94 T CA 2.051 64.156 62.100 0.009 0.000 1.136 94 T CB -0.231 68.641 68.868 0.007 0.000 0.874 94 T HN 0.161 nan 8.240 nan 0.000 0.466 95 D N 1.248 121.650 120.400 0.003 0.000 2.144 95 D HA -0.028 4.609 4.640 -0.006 0.000 0.200 95 D C 2.274 178.573 176.300 -0.002 0.000 0.978 95 D CA 0.866 54.868 54.000 0.003 0.000 0.833 95 D CB -0.276 40.527 40.800 0.004 0.000 0.961 95 D HN 0.408 nan 8.370 nan 0.000 0.470 96 R N 0.169 120.664 120.500 -0.009 0.000 2.092 96 R HA -0.013 4.323 4.340 -0.006 0.000 0.231 96 R C 2.322 178.595 176.300 -0.045 0.000 1.119 96 R CA 0.676 56.761 56.100 -0.024 0.000 0.970 96 R CB -0.167 30.117 30.300 -0.028 0.000 0.864 96 R HN 0.105 nan 8.270 nan 0.000 0.440 97 M N 0.049 119.628 119.600 -0.034 0.000 2.080 97 M HA -0.178 4.298 4.480 -0.006 0.000 0.260 97 M C 2.121 178.418 176.300 -0.004 0.000 1.068 97 M CA 2.196 57.479 55.300 -0.028 0.000 1.109 97 M CB -0.200 32.409 32.600 0.016 0.000 1.342 97 M HN 0.292 nan 8.290 nan 0.000 0.405 98 A N 0.593 123.422 122.820 0.014 0.000 1.908 98 A HA -0.254 4.063 4.320 -0.006 0.000 0.218 98 A C 2.178 179.769 177.584 0.011 0.000 1.181 98 A CA 2.142 54.193 52.037 0.024 0.000 0.627 98 A CB -0.890 18.122 19.000 0.020 0.000 0.818 98 A HN 0.684 nan 8.150 nan 0.000 0.445 99 R N -0.276 120.224 120.500 -0.000 0.000 2.073 99 R HA -0.056 4.280 4.340 -0.006 0.000 0.234 99 R C 1.939 178.235 176.300 -0.007 0.000 1.134 99 R CA 1.670 57.770 56.100 0.001 0.000 0.952 99 R CB -0.416 29.886 30.300 0.003 0.000 0.850 99 R HN 0.504 nan 8.270 nan 0.000 0.433 100 L N 0.754 121.955 121.223 -0.036 0.000 2.141 100 L HA -0.144 4.192 4.340 -0.006 0.000 0.209 100 L C 2.419 179.262 176.870 -0.044 0.000 1.094 100 L CA 0.803 55.607 54.840 -0.060 0.000 0.763 100 L CB -0.346 41.610 42.059 -0.172 0.000 0.908 100 L HN 0.288 nan 8.230 nan 0.000 0.437 101 L N -0.307 120.898 121.223 -0.030 0.000 2.046 101 L HA -0.150 4.186 4.340 -0.006 0.000 0.208 101 L C 2.673 179.545 176.870 0.004 0.000 1.077 101 L CA 1.516 56.349 54.840 -0.012 0.000 0.747 101 L CB -1.039 41.043 42.059 0.039 0.000 0.896 101 L HN 0.293 nan 8.230 nan 0.000 0.432 102 G N -0.675 108.131 108.800 0.011 0.000 2.422 102 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.218 102 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.218 102 G C 1.449 176.357 174.900 0.013 0.000 1.146 102 G CA 0.538 45.647 45.100 0.014 0.000 0.769 102 G HN 0.422 nan 8.290 nan 0.000 0.547 103 E N -0.341 119.867 120.200 0.013 0.000 2.112 103 E HA 0.089 4.435 4.350 -0.006 0.000 0.190 103 E C 2.227 178.839 176.600 0.020 0.000 0.979 103 E CA 0.541 56.954 56.400 0.022 0.000 0.814 103 E CB -0.010 29.713 29.700 0.038 0.000 0.762 103 E HN 0.404 nan 8.360 nan 0.000 0.460 104 L N 0.124 121.352 121.223 0.009 0.000 2.672 104 L HA 0.223 4.560 4.340 -0.006 0.000 0.236 104 L C 0.655 177.517 176.870 -0.012 0.000 1.092 104 L CA -0.235 54.609 54.840 0.007 0.000 0.887 104 L CB 0.690 42.756 42.059 0.012 0.000 1.168 104 L HN 0.054 nan 8.230 nan 0.000 0.502 105 L N 1.214 122.425 121.223 -0.020 0.000 2.342 105 L HA 0.123 4.460 4.340 -0.006 0.000 0.285 105 L C 1.074 177.938 176.870 -0.009 0.000 1.095 105 L CA -0.194 54.629 54.840 -0.027 0.000 0.843 105 L CB 1.632 43.676 42.059 -0.025 0.000 1.201 105 L HN -0.046 nan 8.230 nan 0.000 0.445 106 V N 2.738 122.646 119.914 -0.011 0.000 2.407 106 V HA -0.041 4.076 4.120 -0.006 0.000 0.245 106 V C 0.914 177.008 176.094 0.000 0.000 1.041 106 V CA 1.340 63.638 62.300 -0.003 0.000 1.040 106 V CB 0.134 31.954 31.823 -0.004 0.000 0.671 106 V HN 0.912 nan 8.190 nan 0.000 0.455 107 S N -1.120 114.578 115.700 -0.003 0.000 2.611 107 S HA 0.604 5.070 4.470 -0.006 0.000 0.268 107 S C -0.660 173.943 174.600 0.004 0.000 1.156 107 S CA -0.043 58.160 58.200 0.005 0.000 0.817 107 S CB 2.185 65.387 63.200 0.004 0.000 1.122 107 S HN 0.464 nan 8.310 nan 0.000 0.466 108 T N -1.181 113.385 114.554 0.019 0.000 2.896 108 T HA 0.859 5.205 4.350 -0.006 0.000 0.297 108 T C -1.500 173.218 174.700 0.029 0.000 1.108 108 T CA -0.407 61.712 62.100 0.031 0.000 1.004 108 T CB 2.063 70.974 68.868 0.073 0.000 1.159 108 T HN 0.773 nan 8.240 nan 0.000 0.499 109 D N -0.643 119.776 120.400 0.031 0.000 2.713 109 D HA 0.446 5.083 4.640 -0.006 0.000 0.306 109 D C -1.903 174.415 176.300 0.031 0.000 1.299 109 D CA -0.084 53.931 54.000 0.025 0.000 0.823 109 D CB 2.537 43.345 40.800 0.014 0.000 1.353 109 D HN 0.924 nan 8.370 nan 0.000 0.447 110 D N -1.170 119.244 120.400 0.023 0.000 2.622 110 D HA 0.476 5.112 4.640 -0.006 0.000 0.255 110 D C -1.513 174.797 176.300 0.016 0.000 1.246 110 D CA -0.392 53.622 54.000 0.025 0.000 0.795 110 D CB 1.649 42.466 40.800 0.028 0.000 1.369 110 D HN 0.158 nan 8.370 nan 0.000 0.425 111 S N -0.103 115.607 115.700 0.015 0.000 2.616 111 S HA 0.547 5.013 4.470 -0.006 0.000 0.276 111 S C 0.499 175.106 174.600 0.011 0.000 1.159 111 S CA 0.769 58.975 58.200 0.011 0.000 1.000 111 S CB 0.521 63.725 63.200 0.008 0.000 1.117 111 S HN 1.348 nan 8.310 nan 0.000 0.464 112 G N 5.392 114.197 108.800 0.009 0.000 2.660 112 G HA2 -0.398 3.558 3.960 -0.006 0.000 0.321 112 G HA3 -0.398 3.558 3.960 -0.006 0.000 0.321 112 G C 0.600 175.506 174.900 0.010 0.000 1.246 112 G CA 0.870 45.975 45.100 0.008 0.000 1.000 112 G HN 1.358 nan 8.290 nan 0.000 0.550 113 N N 1.276 119.982 118.700 0.010 0.000 2.449 113 N HA 0.177 4.913 4.740 -0.006 0.000 0.191 113 N C 0.584 176.106 175.510 0.020 0.000 1.161 113 N CA 0.521 53.579 53.050 0.013 0.000 0.863 113 N CB -0.117 38.376 38.487 0.010 0.000 0.980 113 N HN 0.621 nan 8.380 nan 0.000 0.458 114 L N 0.452 121.688 121.223 0.021 0.000 2.322 114 L HA 0.681 5.017 4.340 -0.006 0.000 0.281 114 L C -0.192 176.701 176.870 0.039 0.000 1.014 114 L CA -1.197 53.660 54.840 0.027 0.000 0.815 114 L CB 1.869 43.937 42.059 0.016 0.000 1.247 114 L HN -0.042 nan 8.230 nan 0.000 0.421 115 A N 3.361 126.219 122.820 0.062 0.000 2.290 115 A HA 0.712 5.028 4.320 -0.006 0.000 0.310 115 A C -0.499 177.109 177.584 0.039 0.000 1.202 115 A CA -0.453 51.634 52.037 0.083 0.000 0.837 115 A CB 1.104 20.217 19.000 0.189 0.000 1.139 115 A HN 0.424 nan 8.150 nan 0.000 0.509 116 V N 4.283 124.211 119.914 0.023 0.000 2.357 116 V HA 0.369 4.486 4.120 -0.006 0.000 0.284 116 V C -0.272 175.807 176.094 -0.024 0.000 1.018 116 V CA -0.175 62.119 62.300 -0.009 0.000 0.841 116 V CB 0.811 32.631 31.823 -0.004 0.000 0.991 116 V HN 0.733 nan 8.190 nan 0.000 0.437 117 L N 5.750 126.931 121.223 -0.071 0.000 2.329 117 L HA 0.689 5.026 4.340 -0.006 0.000 0.279 117 L C 0.016 176.840 176.870 -0.077 0.000 1.014 117 L CA -0.739 54.044 54.840 -0.096 0.000 0.814 117 L CB 1.807 43.742 42.059 -0.207 0.000 1.257 117 L HN 0.525 nan 8.230 nan 0.000 0.424 118 R N 1.158 121.626 120.500 -0.054 0.000 2.514 118 R HA 0.674 5.010 4.340 -0.006 0.000 0.301 118 R C -0.402 175.876 176.300 -0.037 0.000 0.962 118 R CA -0.607 55.469 56.100 -0.039 0.000 0.882 118 R CB 2.291 32.579 30.300 -0.021 0.000 1.143 118 R HN 0.752 nan 8.270 nan 0.000 0.452 119 T N -0.739 113.797 114.554 -0.030 0.000 2.888 119 T HA 0.559 4.905 4.350 -0.006 0.000 0.288 119 T C -2.683 172.015 174.700 -0.004 0.000 1.063 119 T CA -2.469 59.620 62.100 -0.019 0.000 1.010 119 T CB 1.987 70.844 68.868 -0.019 0.000 1.214 119 T HN 0.173 nan 8.240 nan 0.000 0.533 120 P HA 0.321 nan 4.420 nan 0.000 0.270 120 P C -2.609 174.699 177.300 0.013 0.000 1.223 120 P CA -1.111 61.995 63.100 0.010 0.000 0.785 120 P CB -0.782 30.928 31.700 0.015 0.000 0.923 121 P HA -0.005 nan 4.420 nan 0.000 0.262 121 P C 1.027 178.340 177.300 0.022 0.000 1.182 121 P CA 1.635 64.743 63.100 0.015 0.000 0.761 121 P CB -0.097 31.609 31.700 0.010 0.000 0.795 122 G N 2.917 111.736 108.800 0.032 0.000 2.225 122 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.254 122 G HA3 -0.328 3.628 3.960 -0.006 0.000 0.254 122 G C 0.975 175.914 174.900 0.065 0.000 0.988 122 G CA 0.298 45.424 45.100 0.044 0.000 0.625 122 G HN 0.711 nan 8.290 nan 0.000 0.527 123 A N 0.164 123.020 122.820 0.060 0.000 2.275 123 A HA 0.744 5.061 4.320 -0.006 0.000 0.212 123 A C 2.488 180.125 177.584 0.087 0.000 1.201 123 A CA 1.531 53.623 52.037 0.091 0.000 0.843 123 A CB -0.387 18.659 19.000 0.077 0.000 0.873 123 A HN 1.679 nan 8.150 nan 0.000 0.492 124 A N -0.320 122.527 122.820 0.045 0.000 1.902 124 A HA -0.167 4.149 4.320 -0.006 0.000 0.217 124 A C 1.884 179.431 177.584 -0.062 0.000 1.181 124 A CA 1.897 53.913 52.037 -0.034 0.000 0.623 124 A CB -0.808 18.149 19.000 -0.072 0.000 0.818 124 A HN 0.630 nan 8.150 nan 0.000 0.443 125 H N -2.991 116.102 119.070 0.038 0.000 2.387 125 H HA -0.116 4.438 4.556 -0.005 0.000 0.299 125 H C 1.820 177.207 175.328 0.097 0.000 1.090 125 H CA 2.122 58.200 56.048 0.050 0.000 1.332 125 H CB -0.231 29.560 29.762 0.049 0.000 1.386 125 H HN 0.698 nan 8.280 nan 0.000 0.516 126 Y N -0.274 120.072 120.300 0.075 0.000 2.220 126 Y HA -0.192 4.357 4.550 -0.002 0.000 0.291 126 Y C 2.231 178.130 175.900 -0.002 0.000 1.129 126 Y CA 0.621 58.743 58.100 0.035 0.000 1.161 126 Y CB 0.029 38.504 38.460 0.025 0.000 0.997 126 Y HN 0.201 nan 8.280 nan 0.000 0.522 127 L N 0.602 121.770 121.223 -0.091 0.000 2.056 127 L HA -0.041 4.295 4.340 -0.006 0.000 0.207 127 L C 2.403 179.162 176.870 -0.185 0.000 1.078 127 L CA 1.999 56.721 54.840 -0.196 0.000 0.749 127 L CB -1.133 40.842 42.059 -0.140 0.000 0.901 127 L HN 0.228 nan 8.230 nan 0.000 0.433 128 A N -1.439 121.295 122.820 -0.144 0.000 1.933 128 A HA -0.236 4.081 4.320 -0.006 0.000 0.218 128 A C 2.529 180.059 177.584 -0.091 0.000 1.175 128 A CA 1.892 53.845 52.037 -0.140 0.000 0.628 128 A CB -1.154 17.742 19.000 -0.174 0.000 0.814 128 A HN 0.538 nan 8.150 nan 0.000 0.444 129 S N -0.410 115.257 115.700 -0.054 0.000 2.370 129 S HA -0.077 4.389 4.470 -0.006 0.000 0.226 129 S C 2.145 176.703 174.600 -0.070 0.000 1.033 129 S CA 1.652 59.839 58.200 -0.022 0.000 1.011 129 S CB -0.455 62.768 63.200 0.039 0.000 0.852 129 S HN 0.824 nan 8.310 nan 0.000 0.457 130 A N 1.293 124.022 122.820 -0.151 0.000 1.898 130 A HA 0.057 4.373 4.320 -0.006 0.000 0.216 130 A C 2.096 179.634 177.584 -0.076 0.000 1.181 130 A CA 1.372 53.322 52.037 -0.145 0.000 0.620 130 A CB -0.717 18.146 19.000 -0.230 0.000 0.819 130 A HN 0.628 nan 8.150 nan 0.000 0.442 131 I N -0.013 120.511 120.570 -0.078 0.000 2.179 131 I HA -0.261 3.905 4.170 -0.006 0.000 0.242 131 I C 1.951 178.071 176.117 0.005 0.000 1.088 131 I CA 1.542 62.830 61.300 -0.019 0.000 1.357 131 I CB -0.608 37.352 38.000 -0.067 0.000 1.051 131 I HN 0.236 nan 8.210 nan 0.000 0.409 132 D N 1.020 121.412 120.400 -0.014 0.000 2.116 132 D HA -0.183 4.453 4.640 -0.006 0.000 0.193 132 D C 2.330 178.634 176.300 0.006 0.000 0.998 132 D CA 1.403 55.404 54.000 0.002 0.000 0.836 132 D CB -0.314 40.486 40.800 0.001 0.000 0.951 132 D HN 0.305 nan 8.370 nan 0.000 0.449 133 R N 0.483 120.981 120.500 -0.002 0.000 2.152 133 R HA 0.030 4.367 4.340 -0.006 0.000 0.232 133 R C 2.167 178.470 176.300 0.005 0.000 1.117 133 R CA 0.975 57.075 56.100 0.001 0.000 0.981 133 R CB -0.160 30.137 30.300 -0.005 0.000 0.870 133 R HN 0.095 nan 8.270 nan 0.000 0.451 134 A N 1.327 124.152 122.820 0.009 0.000 2.066 134 A HA 0.161 4.477 4.320 -0.006 0.000 0.218 134 A C 1.247 178.843 177.584 0.019 0.000 1.157 134 A CA 0.701 52.748 52.037 0.017 0.000 0.670 134 A CB -0.199 18.820 19.000 0.033 0.000 0.804 134 A HN 0.330 nan 8.150 nan 0.000 0.453 135 A N -0.971 121.862 122.820 0.021 0.000 2.312 135 A HA -0.133 4.184 4.320 -0.006 0.000 0.286 135 A C 0.127 177.722 177.584 0.018 0.000 1.425 135 A CA 0.779 52.828 52.037 0.019 0.000 0.748 135 A CB -2.343 16.665 19.000 0.013 0.000 1.126 135 A HN 0.596 nan 8.150 nan 0.000 0.368 136 L N 0.503 121.742 121.223 0.026 0.000 2.410 136 L HA 0.173 4.509 4.340 -0.006 0.000 0.273 136 L C -0.824 176.050 176.870 0.006 0.000 1.152 136 L CA -1.627 53.221 54.840 0.013 0.000 0.855 136 L CB 0.380 42.448 42.059 0.015 0.000 1.129 136 L HN 0.224 nan 8.230 nan 0.000 0.463 137 P HA -0.188 nan 4.420 nan 0.000 0.221 137 P C 0.908 178.204 177.300 -0.006 0.000 1.145 137 P CA 0.963 64.060 63.100 -0.004 0.000 0.795 137 P CB 0.107 31.801 31.700 -0.009 0.000 0.775 138 Q N -1.157 118.635 119.800 -0.013 0.000 2.360 138 Q HA 0.098 4.434 4.340 -0.006 0.000 0.202 138 Q C -0.005 175.996 176.000 0.001 0.000 0.915 138 Q CA 0.363 56.157 55.803 -0.015 0.000 0.943 138 Q CB -0.208 28.508 28.738 -0.037 0.000 1.064 138 Q HN 0.094 nan 8.270 nan 0.000 0.511 139 V N 1.969 121.894 119.914 0.018 0.000 2.347 139 V HA 0.103 4.220 4.120 -0.006 0.000 0.280 139 V C 1.338 177.451 176.094 0.030 0.000 1.021 139 V CA -0.353 61.972 62.300 0.043 0.000 0.847 139 V CB 1.573 33.443 31.823 0.079 0.000 0.990 139 V HN -0.016 nan 8.190 nan 0.000 0.444 140 V N 4.096 124.026 119.914 0.026 0.000 2.379 140 V HA 0.244 4.361 4.120 -0.006 0.000 0.245 140 V C 1.188 177.293 176.094 0.019 0.000 1.044 140 V CA 1.859 64.170 62.300 0.019 0.000 1.036 140 V CB -0.571 31.261 31.823 0.015 0.000 0.664 140 V HN 1.013 nan 8.190 nan 0.000 0.453 141 G N -0.990 107.824 108.800 0.022 0.000 2.349 141 G HA2 0.512 4.468 3.960 -0.006 0.000 0.294 141 G HA3 0.512 4.468 3.960 -0.006 0.000 0.294 141 G C -0.910 173.996 174.900 0.009 0.000 1.380 141 G CA 0.146 45.256 45.100 0.015 0.000 0.811 141 G HN 0.298 nan 8.290 nan 0.000 0.519 142 T N -2.118 112.432 114.554 -0.007 0.000 2.906 142 T HA 0.787 5.133 4.350 -0.006 0.000 0.295 142 T C -0.858 173.817 174.700 -0.043 0.000 1.061 142 T CA -0.715 61.366 62.100 -0.032 0.000 1.000 142 T CB 2.065 70.895 68.868 -0.062 0.000 1.103 142 T HN 1.213 nan 8.240 nan 0.000 0.486 143 I N 1.278 121.810 120.570 -0.064 0.000 2.582 143 I HA 0.736 4.903 4.170 -0.006 0.000 0.292 143 I C -0.887 175.141 176.117 -0.147 0.000 1.066 143 I CA -1.037 60.216 61.300 -0.079 0.000 1.053 143 I CB 1.669 39.647 38.000 -0.037 0.000 1.241 143 I HN 1.093 nan 8.210 nan 0.000 0.421 144 A N 4.968 127.627 122.820 -0.270 0.000 2.337 144 A HA 0.828 5.144 4.320 -0.006 0.000 0.329 144 A C 0.017 177.444 177.584 -0.263 0.000 1.146 144 A CA 0.009 51.809 52.037 -0.394 0.000 0.800 144 A CB 1.298 19.813 19.000 -0.808 0.000 1.220 144 A HN 0.890 nan 8.150 nan 0.000 0.472 145 G N 0.125 108.851 108.800 -0.122 0.000 3.182 145 G HA2 0.341 4.297 3.960 -0.006 0.000 0.167 145 G HA3 0.341 4.297 3.960 -0.006 0.000 0.167 145 G C 0.399 175.324 174.900 0.043 0.000 1.537 145 G CA 0.877 45.975 45.100 -0.004 0.000 1.046 145 G HN 0.649 nan 8.290 nan 0.000 0.580 146 D N -1.251 119.172 120.400 0.038 0.000 2.338 146 D HA 0.034 4.670 4.640 -0.006 0.000 0.224 146 D C 1.216 177.533 176.300 0.027 0.000 0.967 146 D CA 1.292 55.324 54.000 0.053 0.000 0.896 146 D CB 0.315 41.139 40.800 0.040 0.000 1.028 146 D HN 0.302 nan 8.370 nan 0.000 0.493 147 D N -1.663 118.739 120.400 0.004 0.000 2.539 147 D HA 0.153 4.789 4.640 -0.006 0.000 0.232 147 D C -0.558 175.728 176.300 -0.025 0.000 1.256 147 D CA -0.093 53.904 54.000 -0.006 0.000 0.810 147 D CB 0.349 41.149 40.800 -0.001 0.000 1.090 147 D HN -0.094 nan 8.370 nan 0.000 0.519 148 T N 0.505 115.037 114.554 -0.038 0.000 2.912 148 T HA 0.611 4.958 4.350 -0.006 0.000 0.299 148 T C -0.555 174.095 174.700 -0.083 0.000 1.052 148 T CA -0.537 61.532 62.100 -0.052 0.000 0.996 148 T CB 1.922 70.769 68.868 -0.035 0.000 1.070 148 T HN 0.014 nan 8.240 nan 0.000 0.465 149 I N 2.744 123.254 120.570 -0.099 0.000 2.498 149 I HA 0.390 4.557 4.170 -0.006 0.000 0.290 149 I C -1.211 174.848 176.117 -0.097 0.000 1.032 149 I CA -1.051 60.173 61.300 -0.126 0.000 1.073 149 I CB 1.854 39.750 38.000 -0.174 0.000 1.251 149 I HN 0.242 nan 8.210 nan 0.000 0.426 150 L N 7.233 128.410 121.223 -0.078 0.000 2.257 150 L HA 0.416 4.753 4.340 -0.006 0.000 0.290 150 L C -0.226 176.620 176.870 -0.040 0.000 1.044 150 L CA -0.383 54.430 54.840 -0.046 0.000 0.810 150 L CB 1.421 43.463 42.059 -0.029 0.000 1.193 150 L HN 0.247 nan 8.230 nan 0.000 0.425 151 V N 5.089 124.994 119.914 -0.015 0.000 2.347 151 V HA 0.393 4.509 4.120 -0.006 0.000 0.280 151 V C 0.015 176.141 176.094 0.053 0.000 1.021 151 V CA -0.866 61.450 62.300 0.027 0.000 0.847 151 V CB 1.729 33.607 31.823 0.092 0.000 0.990 151 V HN 0.373 nan 8.190 nan 0.000 0.444 152 V N 4.743 124.681 119.914 0.039 0.000 2.385 152 V HA 0.566 4.682 4.120 -0.006 0.000 0.269 152 V C 0.800 176.918 176.094 0.039 0.000 1.043 152 V CA -0.368 61.952 62.300 0.032 0.000 0.906 152 V CB 1.250 33.084 31.823 0.019 0.000 0.995 152 V HN 0.980 nan 8.190 nan 0.000 0.467 153 A N 5.565 128.406 122.820 0.035 0.000 2.388 153 A HA 0.490 4.807 4.320 -0.006 0.000 0.257 153 A C 0.437 178.029 177.584 0.014 0.000 1.095 153 A CA -0.402 51.650 52.037 0.025 0.000 0.791 153 A CB 0.151 19.162 19.000 0.018 0.000 1.029 153 A HN 0.851 nan 8.150 nan 0.000 0.489 154 R N 2.138 122.643 120.500 0.008 0.000 2.248 154 R HA 0.165 4.502 4.340 -0.006 0.000 0.328 154 R C -0.445 175.855 176.300 -0.001 0.000 1.067 154 R CA -0.129 55.973 56.100 0.004 0.000 0.924 154 R CB 0.222 30.523 30.300 0.002 0.000 1.013 154 R HN 0.840 nan 8.270 nan 0.000 0.454 155 E N 5.280 125.480 120.200 0.000 0.000 2.502 155 E HA -0.065 4.281 4.350 -0.006 0.000 0.261 155 E C -1.465 175.133 176.600 -0.004 0.000 0.974 155 E CA -0.867 55.532 56.400 -0.002 0.000 0.936 155 E CB 0.582 30.282 29.700 -0.000 0.000 0.926 155 E HN 0.528 nan 8.360 nan 0.000 0.459 156 P HA 0.014 nan 4.420 nan 0.000 0.261 156 P C -0.324 176.970 177.300 -0.010 0.000 1.268 156 P CA -0.025 63.071 63.100 -0.007 0.000 0.833 156 P CB 0.365 32.060 31.700 -0.008 0.000 1.231 157 T N 1.657 116.204 114.554 -0.013 0.000 2.934 157 T HA 0.195 4.542 4.350 -0.006 0.000 0.306 157 T C 0.811 175.505 174.700 -0.011 0.000 1.042 157 T CA 0.524 62.614 62.100 -0.018 0.000 1.145 157 T CB 0.185 69.038 68.868 -0.025 0.000 0.982 157 T HN 0.289 nan 8.240 nan 0.000 0.544 158 T N 0.227 114.774 114.554 -0.012 0.000 2.927 158 T HA 0.532 4.878 4.350 -0.006 0.000 0.281 158 T C 1.775 176.477 174.700 0.003 0.000 0.998 158 T CA -0.454 61.644 62.100 -0.003 0.000 1.019 158 T CB 1.417 70.282 68.868 -0.004 0.000 1.061 158 T HN 0.491 nan 8.240 nan 0.000 0.518 159 G N 0.243 109.051 108.800 0.014 0.000 2.440 159 G HA2 -0.049 3.907 3.960 -0.006 0.000 0.218 159 G HA3 -0.049 3.907 3.960 -0.006 0.000 0.218 159 G C 1.724 176.641 174.900 0.028 0.000 1.154 159 G CA 0.771 45.889 45.100 0.029 0.000 0.767 159 G HN 1.098 nan 8.290 nan 0.000 0.552 160 A N 0.271 123.100 122.820 0.014 0.000 1.933 160 A HA -0.081 4.235 4.320 -0.006 0.000 0.218 160 A C 2.334 179.916 177.584 -0.002 0.000 1.175 160 A CA 1.918 53.962 52.037 0.011 0.000 0.628 160 A CB -0.395 18.608 19.000 0.005 0.000 0.814 160 A HN 0.471 nan 8.150 nan 0.000 0.444 161 Q N -0.448 119.342 119.800 -0.017 0.000 2.050 161 Q HA -0.106 4.231 4.340 -0.006 0.000 0.202 161 Q C 2.120 178.071 176.000 -0.082 0.000 0.980 161 Q CA 1.495 57.272 55.803 -0.044 0.000 0.840 161 Q CB -0.336 28.375 28.738 -0.046 0.000 0.898 161 Q HN 0.684 nan 8.270 nan 0.000 0.424 162 L N 0.127 121.304 121.223 -0.078 0.000 2.046 162 L HA -0.186 4.150 4.340 -0.006 0.000 0.208 162 L C 2.555 179.374 176.870 -0.084 0.000 1.077 162 L CA 0.926 55.666 54.840 -0.167 0.000 0.747 162 L CB -0.689 41.352 42.059 -0.030 0.000 0.896 162 L HN 0.225 nan 8.230 nan 0.000 0.432 163 A N 0.470 123.338 122.820 0.079 0.000 1.908 163 A HA -0.164 4.153 4.320 -0.006 0.000 0.218 163 A C 2.399 180.035 177.584 0.087 0.000 1.181 163 A CA 1.917 54.047 52.037 0.154 0.000 0.627 163 A CB -1.269 17.791 19.000 0.100 0.000 0.818 163 A HN 0.455 nan 8.150 nan 0.000 0.445 164 G N -0.985 107.822 108.800 0.012 0.000 2.408 164 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.217 164 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.217 164 G C 1.628 176.504 174.900 -0.040 0.000 1.150 164 G CA 1.121 46.217 45.100 -0.006 0.000 0.776 164 G HN 0.501 nan 8.290 nan 0.000 0.542 165 M N -0.437 119.086 119.600 -0.127 0.000 2.065 165 M HA -0.035 4.441 4.480 -0.006 0.000 0.259 165 M C 2.310 178.519 176.300 -0.152 0.000 1.069 165 M CA 1.634 56.811 55.300 -0.205 0.000 1.110 165 M CB -0.237 32.134 32.600 -0.381 0.000 1.328 165 M HN 0.188 nan 8.290 nan 0.000 0.405 166 F N 0.869 120.811 119.950 -0.014 0.000 2.095 166 F HA -0.234 4.290 4.527 -0.005 0.000 0.298 166 F C 2.483 178.275 175.800 -0.013 0.000 1.104 166 F CA 1.933 59.924 58.000 -0.016 0.000 1.232 166 F CB -1.308 37.681 39.000 -0.018 0.000 0.987 166 F HN 0.285 nan 8.300 nan 0.000 0.475 167 E N 0.550 120.851 120.200 0.168 0.000 2.097 167 E HA -0.209 4.138 4.350 -0.006 0.000 0.196 167 E C 1.699 178.335 176.600 0.060 0.000 1.000 167 E CA 1.687 58.142 56.400 0.092 0.000 0.804 167 E CB -0.447 29.290 29.700 0.061 0.000 0.740 167 E HN 0.259 nan 8.360 nan 0.000 0.454 168 N N -0.324 118.401 118.700 0.041 0.000 2.467 168 N HA -0.006 4.731 4.740 -0.006 0.000 0.184 168 N C 1.191 176.716 175.510 0.024 0.000 1.106 168 N CA 0.268 53.331 53.050 0.021 0.000 0.892 168 N CB 0.190 38.678 38.487 0.001 0.000 0.969 168 N HN 0.275 nan 8.380 nan 0.000 0.454 169 L N 0.478 121.729 121.223 0.046 0.000 2.492 169 L HA 0.064 4.400 4.340 -0.006 0.000 0.223 169 L C 1.127 178.025 176.870 0.047 0.000 1.132 169 L CA 0.243 55.113 54.840 0.051 0.000 0.850 169 L CB 0.102 42.211 42.059 0.083 0.000 0.966 169 L HN 0.002 nan 8.230 nan 0.000 0.454 170 R N 0.000 120.528 120.500 0.047 0.000 2.786 170 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 170 R CA 0.000 56.120 56.100 0.033 0.000 0.921 170 R CB 0.000 30.319 30.300 0.031 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535