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 3jvy_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIARNLL 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 0.000 177.319 177.300 0.031 0.000 1.155 101 P CA 0.000 63.128 63.100 0.047 0.000 0.800 101 P CB 0.000 31.732 31.700 0.054 0.000 0.726 102 Q N 1.044 120.864 119.800 0.033 0.000 2.347 102 Q HA 0.619 4.956 4.340 -0.004 0.000 0.262 102 Q C -0.950 175.073 176.000 0.039 0.000 0.980 102 Q CA -0.522 55.300 55.803 0.032 0.000 0.867 102 Q CB 0.800 29.560 28.738 0.036 0.000 1.242 102 Q HN 0.366 nan 8.270 nan 0.000 0.453 103 I N 4.341 124.930 120.570 0.031 0.000 2.355 103 I HA 0.254 4.422 4.170 -0.004 0.000 0.288 103 I C 0.566 176.699 176.117 0.027 0.000 0.999 103 I CA -0.693 60.627 61.300 0.033 0.000 1.163 103 I CB 1.538 39.550 38.000 0.021 0.000 1.316 103 I HN 0.674 nan 8.210 nan 0.000 0.454 104 T N 3.693 118.281 114.554 0.058 0.000 2.754 104 T HA 0.444 4.791 4.350 -0.004 0.000 0.286 104 T C 0.423 175.100 174.700 -0.039 0.000 0.997 104 T CA -0.503 61.618 62.100 0.034 0.000 0.982 104 T CB 1.313 70.310 68.868 0.215 0.000 1.027 104 T HN 0.487 nan 8.240 nan 0.000 0.529 105 L N -0.319 120.758 121.223 -0.243 0.000 3.202 105 L HA 0.341 4.678 4.340 -0.004 0.000 0.278 105 L C 0.848 177.570 176.870 -0.246 0.000 1.268 105 L CA -0.554 54.150 54.840 -0.227 0.000 1.034 105 L CB -0.111 41.789 42.059 -0.265 0.000 1.407 105 L HN 0.760 nan 8.230 nan 0.000 0.581 106 W N 1.500 122.798 121.300 -0.005 0.000 2.467 106 W HA -0.033 4.625 4.660 -0.004 0.000 0.275 106 W C 1.292 177.807 176.519 -0.006 0.000 1.239 106 W CA 0.218 57.559 57.345 -0.006 0.000 1.266 106 W CB 0.168 29.625 29.460 -0.004 0.000 1.112 106 W HN 0.077 nan 8.180 nan 0.000 0.576 107 K N 0.153 120.662 120.400 0.182 0.000 2.352 107 K HA 0.530 4.848 4.320 -0.004 0.000 0.240 107 K C -0.162 176.465 176.600 0.045 0.000 1.017 107 K CA -1.064 55.283 56.287 0.100 0.000 0.851 107 K CB 0.974 33.529 32.500 0.092 0.000 1.261 107 K HN -0.263 nan 8.250 nan 0.000 0.451 108 R N 1.583 122.100 120.500 0.028 0.000 2.502 108 R HA 0.040 4.378 4.340 -0.004 0.000 0.292 108 R C -1.900 174.407 176.300 0.011 0.000 0.998 108 R CA -1.055 55.051 56.100 0.009 0.000 1.056 108 R CB -0.096 30.208 30.300 0.007 0.000 0.939 108 R HN 0.465 nan 8.270 nan 0.000 0.411 109 P HA 0.058 nan 4.420 nan 0.000 0.244 109 P C -0.661 176.643 177.300 0.007 0.000 1.769 109 P CA 0.206 63.310 63.100 0.006 0.000 1.102 109 P CB 0.105 31.802 31.700 -0.005 0.000 1.937 110 L N 3.398 124.628 121.223 0.012 0.000 2.312 110 L HA 0.485 4.822 4.340 -0.004 0.000 0.281 110 L C 0.947 177.826 176.870 0.014 0.000 1.070 110 L CA -0.785 54.061 54.840 0.010 0.000 0.805 110 L CB 1.492 43.556 42.059 0.010 0.000 1.174 110 L HN 0.134 nan 8.230 nan 0.000 0.434 111 V N -0.700 119.222 119.914 0.013 0.000 3.141 111 V HA 0.609 4.726 4.120 -0.004 0.000 0.312 111 V C -0.120 175.983 176.094 0.014 0.000 1.157 111 V CA -0.652 61.659 62.300 0.018 0.000 1.041 111 V CB 1.954 33.793 31.823 0.026 0.000 1.071 111 V HN 0.629 nan 8.190 nan 0.000 0.441 112 T N 3.913 118.476 114.554 0.015 0.000 2.817 112 T HA 0.665 5.012 4.350 -0.004 0.000 0.293 112 T C 0.012 174.719 174.700 0.012 0.000 0.964 112 T CA 0.071 62.177 62.100 0.010 0.000 1.085 112 T CB 0.448 69.320 68.868 0.007 0.000 0.921 112 T HN 0.904 nan 8.240 nan 0.000 0.502 113 I N -0.029 120.545 120.570 0.006 0.000 2.910 113 I HA 0.802 4.969 4.170 -0.004 0.000 0.310 113 I C -0.579 175.537 176.117 -0.001 0.000 1.043 113 I CA -1.293 60.011 61.300 0.006 0.000 1.053 113 I CB 2.096 40.098 38.000 0.004 0.000 1.242 113 I HN 0.368 nan 8.210 nan 0.000 0.452 114 K N 4.573 124.972 120.400 -0.002 0.000 2.463 114 K HA 0.681 4.998 4.320 -0.004 0.000 0.255 114 K C -1.882 174.711 176.600 -0.012 0.000 0.942 114 K CA -0.600 55.682 56.287 -0.008 0.000 0.814 114 K CB 2.093 34.588 32.500 -0.008 0.000 1.122 114 K HN 0.817 nan 8.250 nan 0.000 0.425 115 I N 2.807 123.365 120.570 -0.020 0.000 2.607 115 I HA 0.399 4.567 4.170 -0.004 0.000 0.290 115 I C 0.336 176.431 176.117 -0.036 0.000 1.129 115 I CA -0.015 61.268 61.300 -0.029 0.000 1.042 115 I CB 1.841 39.820 38.000 -0.036 0.000 1.242 115 I HN 0.869 nan 8.210 nan 0.000 0.421 116 G N 4.724 113.501 108.800 -0.038 0.000 2.341 116 G HA2 -0.130 3.827 3.960 -0.004 0.000 0.292 116 G HA3 -0.130 3.827 3.960 -0.004 0.000 0.292 116 G C 1.037 175.920 174.900 -0.028 0.000 1.021 116 G CA 0.603 45.680 45.100 -0.038 0.000 0.905 116 G HN 2.052 nan 8.290 nan 0.000 0.508 117 G N -2.099 106.688 108.800 -0.021 0.000 2.205 117 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.261 117 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.261 117 G C 0.275 175.165 174.900 -0.017 0.000 0.980 117 G CA 1.166 46.256 45.100 -0.017 0.000 0.632 117 G HN 1.371 nan 8.290 nan 0.000 0.533 118 Q N -0.074 119.714 119.800 -0.021 0.000 2.282 118 Q HA 0.728 5.065 4.340 -0.004 0.000 0.260 118 Q C 0.142 176.132 176.000 -0.017 0.000 0.964 118 Q CA -0.812 54.980 55.803 -0.019 0.000 0.880 118 Q CB 2.021 30.744 28.738 -0.024 0.000 1.286 118 Q HN 0.337 nan 8.270 nan 0.000 0.445 119 L N 2.298 123.513 121.223 -0.014 0.000 2.349 119 L HA 0.447 4.784 4.340 -0.004 0.000 0.275 119 L C 0.029 176.892 176.870 -0.012 0.000 1.115 119 L CA -0.054 54.779 54.840 -0.011 0.000 0.820 119 L CB 0.456 42.510 42.059 -0.008 0.000 1.135 119 L HN 0.504 nan 8.230 nan 0.000 0.445 120 K N 1.941 122.334 120.400 -0.010 0.000 2.509 120 K HA 0.311 4.628 4.320 -0.004 0.000 0.266 120 K C -1.142 175.455 176.600 -0.006 0.000 0.987 120 K CA -0.892 55.389 56.287 -0.011 0.000 0.868 120 K CB 2.729 35.219 32.500 -0.016 0.000 1.421 120 K HN 0.564 nan 8.250 nan 0.000 0.444 121 E N 1.302 121.499 120.200 -0.006 0.000 2.266 121 E HA 0.578 4.925 4.350 -0.004 0.000 0.277 121 E C -1.446 175.152 176.600 -0.004 0.000 1.018 121 E CA -0.535 55.863 56.400 -0.002 0.000 0.840 121 E CB 1.550 31.249 29.700 -0.002 0.000 1.082 121 E HN 0.610 nan 8.360 nan 0.000 0.395 122 A N 3.631 126.451 122.820 -0.001 0.000 2.556 122 A HA 0.509 4.826 4.320 -0.004 0.000 0.294 122 A C -1.682 175.901 177.584 -0.001 0.000 1.091 122 A CA -0.850 51.185 52.037 -0.003 0.000 0.704 122 A CB 1.562 20.560 19.000 -0.002 0.000 1.300 122 A HN 0.555 nan 8.150 nan 0.000 0.406 123 L N 1.246 122.466 121.223 -0.005 0.000 2.275 123 L HA 0.549 4.887 4.340 -0.004 0.000 0.288 123 L C -0.684 176.181 176.870 -0.007 0.000 1.046 123 L CA -0.344 54.493 54.840 -0.006 0.000 0.805 123 L CB 0.742 42.795 42.059 -0.010 0.000 1.193 123 L HN 0.584 nan 8.230 nan 0.000 0.426 124 L N 4.929 126.148 121.223 -0.007 0.000 2.433 124 L HA 0.248 4.586 4.340 -0.004 0.000 0.275 124 L C -0.401 176.459 176.870 -0.016 0.000 1.128 124 L CA 0.049 54.883 54.840 -0.010 0.000 0.875 124 L CB 0.259 42.312 42.059 -0.009 0.000 1.171 124 L HN 0.589 nan 8.230 nan 0.000 0.463 125 D N 1.879 122.270 120.400 -0.017 0.000 2.420 125 D HA 0.103 4.740 4.640 -0.004 0.000 0.255 125 D C 1.139 177.427 176.300 -0.020 0.000 1.185 125 D CA -0.411 53.577 54.000 -0.020 0.000 0.904 125 D CB 1.382 42.169 40.800 -0.021 0.000 1.102 125 D HN 0.577 nan 8.370 nan 0.000 0.534 126 T N -0.301 114.241 114.554 -0.020 0.000 3.007 126 T HA 0.013 4.360 4.350 -0.004 0.000 0.270 126 T C 1.679 176.368 174.700 -0.017 0.000 1.107 126 T CA 0.723 62.813 62.100 -0.016 0.000 1.118 126 T CB 0.038 68.897 68.868 -0.014 0.000 0.889 126 T HN 0.296 nan 8.240 nan 0.000 0.506 127 G N 0.537 109.324 108.800 -0.023 0.000 3.088 127 G HA2 0.524 4.481 3.960 -0.004 0.000 0.212 127 G HA3 0.524 4.481 3.960 -0.004 0.000 0.212 127 G C 0.347 175.231 174.900 -0.026 0.000 1.173 127 G CA 0.019 45.104 45.100 -0.025 0.000 0.779 127 G HN 0.830 nan 8.290 nan 0.000 0.540 128 A N 0.078 122.884 122.820 -0.023 0.000 2.330 128 A HA 0.589 4.906 4.320 -0.004 0.000 0.327 128 A C 0.466 178.040 177.584 -0.016 0.000 1.155 128 A CA -0.526 51.497 52.037 -0.024 0.000 0.803 128 A CB 1.228 20.214 19.000 -0.024 0.000 1.208 128 A HN 0.015 nan 8.150 nan 0.000 0.477 129 D N 0.557 120.947 120.400 -0.016 0.000 2.137 129 D HA 0.004 4.641 4.640 -0.004 0.000 0.202 129 D C -0.375 175.924 176.300 -0.002 0.000 0.970 129 D CA 1.449 55.445 54.000 -0.007 0.000 0.837 129 D CB 0.198 40.996 40.800 -0.004 0.000 0.981 129 D HN 0.571 nan 8.370 nan 0.000 0.475 130 D N 0.224 120.622 120.400 -0.003 0.000 2.375 130 D HA 0.206 4.843 4.640 -0.004 0.000 0.247 130 D C -0.362 175.940 176.300 0.002 0.000 1.061 130 D CA -0.191 53.812 54.000 0.004 0.000 0.834 130 D CB 1.737 42.541 40.800 0.007 0.000 1.247 130 D HN -0.249 nan 8.370 nan 0.000 0.489 131 T N 1.225 115.785 114.554 0.010 0.000 2.851 131 T HA 0.321 4.668 4.350 -0.004 0.000 0.298 131 T C 0.158 174.864 174.700 0.010 0.000 0.977 131 T CA -0.195 61.910 62.100 0.008 0.000 1.126 131 T CB 0.623 69.499 68.868 0.013 0.000 0.916 131 T HN 0.028 nan 8.240 nan 0.000 0.529 132 V N 5.859 125.773 119.914 -0.000 0.000 2.531 132 V HA 0.607 4.724 4.120 -0.004 0.000 0.301 132 V C -0.031 176.057 176.094 -0.009 0.000 1.034 132 V CA -0.983 61.316 62.300 -0.003 0.000 0.865 132 V CB 1.428 33.244 31.823 -0.013 0.000 0.995 132 V HN 0.847 nan 8.190 nan 0.000 0.424 133 I N 0.202 120.766 120.570 -0.011 0.000 2.785 133 I HA 0.747 4.914 4.170 -0.004 0.000 0.302 133 I C -0.038 176.062 176.117 -0.028 0.000 1.069 133 I CA -0.880 60.407 61.300 -0.021 0.000 1.045 133 I CB 2.147 40.131 38.000 -0.027 0.000 1.236 133 I HN 0.498 nan 8.210 nan 0.000 0.429 134 E N 1.880 122.061 120.200 -0.031 0.000 2.410 134 E HA 0.060 4.407 4.350 -0.004 0.000 0.255 134 E C -0.547 176.026 176.600 -0.044 0.000 1.194 134 E CA -0.226 56.154 56.400 -0.034 0.000 0.955 134 E CB 0.469 30.152 29.700 -0.029 0.000 0.988 134 E HN 0.565 nan 8.360 nan 0.000 0.461 135 E N 1.219 121.392 120.200 -0.046 0.000 2.452 135 E HA 0.056 4.403 4.350 -0.004 0.000 0.261 135 E C -0.509 176.055 176.600 -0.059 0.000 0.987 135 E CA 0.691 57.057 56.400 -0.057 0.000 0.926 135 E CB 0.228 29.897 29.700 -0.053 0.000 0.934 135 E HN 0.361 nan 8.360 nan 0.000 0.452 136 M N 0.741 120.294 119.600 -0.078 0.000 2.790 136 M HA 0.388 4.865 4.480 -0.004 0.000 0.272 136 M C -1.338 174.889 176.300 -0.120 0.000 1.168 136 M CA -0.930 54.318 55.300 -0.087 0.000 0.829 136 M CB 1.612 34.159 32.600 -0.090 0.000 1.675 136 M HN 0.300 nan 8.290 nan 0.000 0.505 137 S N 1.717 117.352 115.700 -0.108 0.000 2.525 137 S HA 0.825 5.292 4.470 -0.004 0.000 0.278 137 S C -0.674 173.805 174.600 -0.201 0.000 1.234 137 S CA -0.710 57.417 58.200 -0.121 0.000 1.058 137 S CB 0.878 64.043 63.200 -0.059 0.000 0.983 137 S HN 0.665 nan 8.310 nan 0.000 0.495 138 L N 2.616 123.638 121.223 -0.334 0.000 2.354 138 L HA 0.617 4.954 4.340 -0.004 0.000 0.264 138 L C -2.206 174.536 176.870 -0.214 0.000 1.008 138 L CA -2.393 52.190 54.840 -0.429 0.000 0.819 138 L CB 2.241 43.714 42.059 -0.975 0.000 1.339 138 L HN 0.530 nan 8.230 nan 0.000 0.420 139 P HA 0.397 nan 4.420 nan 0.000 0.274 139 P C 0.030 177.436 177.300 0.176 0.000 1.237 139 P CA 0.239 63.367 63.100 0.047 0.000 0.793 139 P CB 1.192 32.909 31.700 0.028 0.000 0.977 140 G N 1.151 110.066 108.800 0.190 0.000 2.660 140 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.215 140 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.215 140 G C -0.683 174.371 174.900 0.258 0.000 1.345 140 G CA -0.740 44.480 45.100 0.199 0.000 0.877 140 G HN 0.727 nan 8.290 nan 0.000 0.549 141 R N -0.314 120.278 120.500 0.153 0.000 2.543 141 R HA 0.609 4.946 4.340 -0.004 0.000 0.268 141 R C 0.328 176.638 176.300 0.016 0.000 1.067 141 R CA 0.019 56.155 56.100 0.061 0.000 1.142 141 R CB 0.908 31.177 30.300 -0.051 0.000 1.110 141 R HN 0.755 nan 8.270 nan 0.000 0.549 142 W N 0.353 121.480 121.300 -0.289 0.000 2.882 142 W HA 0.587 5.244 4.660 -0.005 0.000 0.345 142 W C -1.331 175.031 176.519 -0.261 0.000 1.125 142 W CA -1.019 56.012 57.345 -0.524 0.000 1.167 142 W CB 0.738 29.614 29.460 -0.973 0.000 1.431 142 W HN 0.318 nan 8.180 nan 0.000 0.543 143 K N 2.046 122.440 120.400 -0.010 0.000 2.328 143 K HA 0.495 4.812 4.320 -0.004 0.000 0.246 143 K C -2.464 174.239 176.600 0.171 0.000 0.955 143 K CA -1.733 54.517 56.287 -0.061 0.000 0.817 143 K CB 2.720 35.200 32.500 -0.034 0.000 1.208 143 K HN 0.087 nan 8.250 nan 0.000 0.432 144 P HA 0.233 nan 4.420 nan 0.000 0.277 144 P C -1.408 175.974 177.300 0.138 0.000 1.240 144 P CA -0.423 62.806 63.100 0.216 0.000 0.798 144 P CB 1.091 32.862 31.700 0.119 0.000 0.979 145 K N 1.481 121.967 120.400 0.142 0.000 2.562 145 K HA 0.506 4.823 4.320 -0.004 0.000 0.267 145 K C -1.117 175.550 176.600 0.112 0.000 0.938 145 K CA -0.580 55.770 56.287 0.105 0.000 0.840 145 K CB 1.484 34.037 32.500 0.088 0.000 1.390 145 K HN 0.304 nan 8.250 nan 0.000 0.428 146 M N 5.286 124.965 119.600 0.132 0.000 2.364 146 M HA 0.470 4.948 4.480 -0.004 0.000 0.334 146 M C -0.349 176.059 176.300 0.181 0.000 1.107 146 M CA -0.771 54.643 55.300 0.190 0.000 0.988 146 M CB 1.039 33.809 32.600 0.282 0.000 1.673 146 M HN 0.636 nan 8.290 nan 0.000 0.441 147 I N -0.730 119.891 120.570 0.084 0.000 2.646 147 I HA 0.919 5.086 4.170 -0.004 0.000 0.299 147 I C 0.024 175.875 176.117 -0.442 0.000 1.036 147 I CA -0.895 60.353 61.300 -0.086 0.000 1.074 147 I CB 2.242 40.200 38.000 -0.071 0.000 1.258 147 I HN 0.665 nan 8.210 nan 0.000 0.430 148 G N 2.938 111.242 108.800 -0.827 0.000 2.384 148 G HA2 0.654 4.611 3.960 -0.004 0.000 0.316 148 G HA3 0.654 4.611 3.960 -0.004 0.000 0.316 148 G C -0.330 174.230 174.900 -0.566 0.000 1.160 148 G CA -0.469 43.803 45.100 -1.379 0.000 0.936 148 G HN 1.058 nan 8.290 nan 0.000 0.455 149 G N 1.030 109.594 108.800 -0.394 0.000 3.119 149 G HA2 0.423 4.380 3.960 -0.004 0.000 0.206 149 G HA3 0.423 4.380 3.960 -0.004 0.000 0.206 149 G C 0.744 175.559 174.900 -0.142 0.000 1.313 149 G CA -0.501 44.475 45.100 -0.205 0.000 1.010 149 G HN 0.442 nan 8.290 nan 0.000 0.578 150 I N 0.683 121.201 120.570 -0.087 0.000 2.286 150 I HA 0.042 4.209 4.170 -0.004 0.000 0.248 150 I C 2.277 178.371 176.117 -0.038 0.000 1.115 150 I CA 1.824 63.092 61.300 -0.053 0.000 1.392 150 I CB -0.475 37.501 38.000 -0.039 0.000 1.065 150 I HN 0.430 nan 8.210 nan 0.000 0.418 151 G N -0.891 107.885 108.800 -0.040 0.000 3.277 151 G HA2 0.546 4.503 3.960 -0.004 0.000 0.243 151 G HA3 0.546 4.503 3.960 -0.004 0.000 0.243 151 G C 0.607 175.511 174.900 0.008 0.000 1.107 151 G CA 0.397 45.490 45.100 -0.012 0.000 0.771 151 G HN 0.807 nan 8.290 nan 0.000 0.544 152 G N -0.739 108.054 108.800 -0.013 0.000 2.302 152 G HA2 0.210 4.167 3.960 -0.004 0.000 0.276 152 G HA3 0.210 4.167 3.960 -0.004 0.000 0.276 152 G C -1.320 173.561 174.900 -0.031 0.000 1.316 152 G CA -1.151 43.992 45.100 0.072 0.000 0.988 152 G HN 0.089 nan 8.290 nan 0.000 0.479 153 F N 0.744 120.696 119.950 0.003 0.000 2.399 153 F HA 0.819 5.346 4.527 -0.001 0.000 0.328 153 F C 1.086 176.889 175.800 0.005 0.000 1.084 153 F CA -0.055 57.949 58.000 0.005 0.000 1.053 153 F CB 1.662 40.667 39.000 0.007 0.000 1.209 153 F HN 0.621 nan 8.300 nan 0.000 0.502 154 I N -0.397 120.256 120.570 0.138 0.000 2.994 154 I HA 0.615 4.782 4.170 -0.004 0.000 0.306 154 I C -1.354 174.819 176.117 0.094 0.000 1.195 154 I CA -1.372 59.979 61.300 0.085 0.000 1.001 154 I CB 2.106 40.120 38.000 0.022 0.000 1.244 154 I HN 0.247 nan 8.210 nan 0.000 0.437 155 K N 3.686 124.129 120.400 0.071 0.000 2.172 155 K HA 0.740 5.058 4.320 -0.004 0.000 0.276 155 K C -0.909 175.705 176.600 0.024 0.000 1.013 155 K CA -0.470 55.858 56.287 0.068 0.000 0.913 155 K CB 1.379 33.923 32.500 0.073 0.000 1.055 155 K HN 0.715 nan 8.250 nan 0.000 0.461 156 V N 0.731 120.659 119.914 0.023 0.000 3.158 156 V HA 0.689 4.806 4.120 -0.004 0.000 0.311 156 V C -0.784 175.272 176.094 -0.063 0.000 1.181 156 V CA -1.172 61.109 62.300 -0.031 0.000 1.054 156 V CB 1.873 33.692 31.823 -0.007 0.000 1.085 156 V HN 0.689 nan 8.190 nan 0.000 0.446 157 R N 1.510 121.899 120.500 -0.186 0.000 2.255 157 R HA 0.477 4.814 4.340 -0.004 0.000 0.326 157 R C -0.686 175.580 176.300 -0.056 0.000 0.986 157 R CA -0.402 55.513 56.100 -0.308 0.000 0.847 157 R CB 1.710 31.446 30.300 -0.939 0.000 1.111 157 R HN 0.890 nan 8.270 nan 0.000 0.452 158 Q N 3.501 123.331 119.800 0.050 0.000 2.331 158 Q HA 0.201 4.539 4.340 -0.004 0.000 0.257 158 Q C -1.434 174.539 176.000 -0.044 0.000 0.957 158 Q CA -0.467 55.369 55.803 0.055 0.000 0.923 158 Q CB 0.723 29.508 28.738 0.078 0.000 1.212 158 Q HN 0.501 nan 8.270 nan 0.000 0.443 159 Y N 2.477 122.845 120.300 0.113 0.000 2.331 159 Y HA 0.307 4.855 4.550 -0.003 0.000 0.338 159 Y C -0.253 175.690 175.900 0.070 0.000 0.992 159 Y CA -0.795 57.369 58.100 0.107 0.000 1.121 159 Y CB 1.432 39.939 38.460 0.078 0.000 1.184 159 Y HN 0.600 nan 8.280 nan 0.000 0.469 160 D N 1.719 122.232 120.400 0.189 0.000 2.229 160 D HA 0.175 4.813 4.640 -0.004 0.000 0.249 160 D C -0.144 176.223 176.300 0.112 0.000 1.027 160 D CA -0.392 53.681 54.000 0.122 0.000 0.923 160 D CB 1.372 42.219 40.800 0.078 0.000 1.174 160 D HN 0.607 nan 8.370 nan 0.000 0.443 161 Q N -0.024 119.824 119.800 0.079 0.000 2.478 161 Q HA -0.160 4.177 4.340 -0.004 0.000 0.286 161 Q C -0.855 175.180 176.000 0.058 0.000 1.299 161 Q CA 0.199 56.038 55.803 0.060 0.000 0.826 161 Q CB -0.579 28.190 28.738 0.052 0.000 1.199 161 Q HN 0.353 nan 8.270 nan 0.000 0.451 162 I N 1.445 122.051 120.570 0.060 0.000 2.395 162 I HA 0.230 4.397 4.170 -0.004 0.000 0.289 162 I C 0.962 177.092 176.117 0.023 0.000 1.023 162 I CA -0.238 61.084 61.300 0.038 0.000 1.350 162 I CB 0.813 38.831 38.000 0.031 0.000 1.409 162 I HN 0.199 nan 8.210 nan 0.000 0.507 163 I N 7.184 127.762 120.570 0.013 0.000 2.416 163 I HA 0.304 4.472 4.170 -0.004 0.000 0.288 163 I C 0.132 176.251 176.117 0.004 0.000 1.051 163 I CA 0.068 61.374 61.300 0.011 0.000 1.375 163 I CB 0.921 38.926 38.000 0.008 0.000 1.407 163 I HN 0.449 nan 8.210 nan 0.000 0.516 164 I N 6.230 126.806 120.570 0.010 0.000 2.656 164 I HA 0.304 4.471 4.170 -0.004 0.000 0.292 164 I C -0.709 175.418 176.117 0.017 0.000 1.144 164 I CA -0.468 60.837 61.300 0.008 0.000 1.038 164 I CB 2.047 40.051 38.000 0.007 0.000 1.244 164 I HN 0.615 nan 8.210 nan 0.000 0.420 165 E N 8.204 128.412 120.200 0.014 0.000 2.216 165 E HA 0.438 4.786 4.350 -0.004 0.000 0.279 165 E C -1.659 174.961 176.600 0.033 0.000 0.997 165 E CA -0.500 55.913 56.400 0.022 0.000 0.817 165 E CB 1.554 31.258 29.700 0.007 0.000 1.096 165 E HN 0.617 nan 8.360 nan 0.000 0.393 166 I N 3.319 123.928 120.570 0.064 0.000 2.448 166 I HA 0.271 4.439 4.170 -0.004 0.000 0.281 166 I C 0.318 176.505 176.117 0.117 0.000 1.027 166 I CA -0.465 60.878 61.300 0.071 0.000 1.111 166 I CB 1.624 39.661 38.000 0.062 0.000 1.236 166 I HN 0.757 nan 8.210 nan 0.000 0.452 167 A N 4.651 127.518 122.820 0.079 0.000 2.748 167 A HA -0.103 4.214 4.320 -0.004 0.000 0.297 167 A C 1.514 179.140 177.584 0.070 0.000 1.508 167 A CA 1.130 53.223 52.037 0.093 0.000 0.799 167 A CB -1.835 17.245 19.000 0.133 0.000 1.011 167 A HN 1.916 nan 8.150 nan 0.000 0.500 168 G N -2.543 106.256 108.800 -0.002 0.000 2.179 168 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.260 168 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.260 168 G C -0.064 174.687 174.900 -0.249 0.000 0.977 168 G CA 0.636 45.663 45.100 -0.121 0.000 0.641 168 G HN 1.543 nan 8.290 nan 0.000 0.533 169 H N 0.562 119.632 119.070 0.001 0.000 2.459 169 H HA 0.374 4.927 4.556 -0.004 0.000 0.332 169 H C 0.036 175.365 175.328 0.002 0.000 1.094 169 H CA -0.461 55.588 56.048 0.002 0.000 1.224 169 H CB 1.294 31.058 29.762 0.003 0.000 1.449 169 H HN 0.046 nan 8.280 nan 0.000 0.484 170 K N 1.838 122.297 120.400 0.098 0.000 2.205 170 K HA 0.554 4.871 4.320 -0.004 0.000 0.279 170 K C -0.352 176.286 176.600 0.062 0.000 1.027 170 K CA -0.430 55.892 56.287 0.059 0.000 0.932 170 K CB 1.716 34.235 32.500 0.031 0.000 1.032 170 K HN 0.671 nan 8.250 nan 0.000 0.466 171 A N 3.712 126.559 122.820 0.046 0.000 2.423 171 A HA 0.789 5.107 4.320 -0.004 0.000 0.304 171 A C -0.819 176.782 177.584 0.028 0.000 1.104 171 A CA -0.812 51.246 52.037 0.036 0.000 0.757 171 A CB 1.078 20.097 19.000 0.032 0.000 1.313 171 A HN 0.674 nan 8.150 nan 0.000 0.423 172 I N 1.258 121.844 120.570 0.026 0.000 2.529 172 I HA 0.616 4.783 4.170 -0.004 0.000 0.284 172 I C 0.352 176.487 176.117 0.029 0.000 1.088 172 I CA -0.137 61.179 61.300 0.026 0.000 1.062 172 I CB 1.850 39.865 38.000 0.025 0.000 1.218 172 I HN 0.976 nan 8.210 nan 0.000 0.442 173 G N 3.374 112.195 108.800 0.034 0.000 2.500 173 G HA2 0.325 4.282 3.960 -0.004 0.000 0.299 173 G HA3 0.325 4.282 3.960 -0.004 0.000 0.299 173 G C -1.240 173.691 174.900 0.052 0.000 1.242 173 G CA -0.401 44.722 45.100 0.039 0.000 0.859 173 G HN 0.259 nan 8.290 nan 0.000 0.481 174 T N 0.469 115.055 114.554 0.054 0.000 2.832 174 T HA 0.522 4.870 4.350 -0.004 0.000 0.296 174 T C -0.308 174.436 174.700 0.073 0.000 0.968 174 T CA 0.069 62.213 62.100 0.073 0.000 1.107 174 T CB 1.220 70.126 68.868 0.062 0.000 0.916 174 T HN 0.518 nan 8.240 nan 0.000 0.517 175 V N 5.303 125.282 119.914 0.107 0.000 2.531 175 V HA 0.444 4.561 4.120 -0.004 0.000 0.301 175 V C -0.225 175.953 176.094 0.140 0.000 1.034 175 V CA -0.898 61.458 62.300 0.092 0.000 0.865 175 V CB 1.681 33.540 31.823 0.060 0.000 0.995 175 V HN 0.715 nan 8.190 nan 0.000 0.424 176 L N 4.858 126.135 121.223 0.091 0.000 2.325 176 L HA 0.695 5.032 4.340 -0.004 0.000 0.279 176 L C -0.607 176.302 176.870 0.065 0.000 1.054 176 L CA -0.825 54.068 54.840 0.090 0.000 0.804 176 L CB 1.796 43.883 42.059 0.047 0.000 1.200 176 L HN 0.324 nan 8.230 nan 0.000 0.436 177 V N 1.753 121.708 119.914 0.067 0.000 2.409 177 V HA 0.920 5.037 4.120 -0.004 0.000 0.291 177 V C 0.333 176.401 176.094 -0.044 0.000 1.020 177 V CA -0.229 62.077 62.300 0.010 0.000 0.848 177 V CB 1.216 33.057 31.823 0.030 0.000 0.990 177 V HN 1.005 nan 8.190 nan 0.000 0.430 178 G N 5.194 113.969 108.800 -0.043 0.000 2.430 178 G HA2 0.491 4.448 3.960 -0.004 0.000 0.300 178 G HA3 0.491 4.448 3.960 -0.004 0.000 0.300 178 G C -3.267 171.611 174.900 -0.037 0.000 1.330 178 G CA -0.666 44.404 45.100 -0.050 0.000 0.813 178 G HN 0.391 nan 8.290 nan 0.000 0.487 179 P HA 0.223 nan 4.420 nan 0.000 0.244 179 P C -0.047 177.238 177.300 -0.024 0.000 1.769 179 P CA 0.361 63.446 63.100 -0.026 0.000 1.102 179 P CB 0.250 31.938 31.700 -0.020 0.000 1.937 180 T N 2.299 116.838 114.554 -0.025 0.000 2.902 180 T HA 0.407 4.754 4.350 -0.004 0.000 0.283 180 T C -1.618 173.069 174.700 -0.022 0.000 1.009 180 T CA -2.343 59.742 62.100 -0.025 0.000 1.051 180 T CB 0.992 69.845 68.868 -0.026 0.000 0.999 180 T HN -0.064 nan 8.240 nan 0.000 0.474 181 P HA 0.071 nan 4.420 nan 0.000 0.220 181 P C -0.127 177.163 177.300 -0.017 0.000 1.148 181 P CA 0.637 63.727 63.100 -0.018 0.000 0.803 181 P CB 0.010 31.699 31.700 -0.019 0.000 0.782 182 V N -5.769 114.134 119.914 -0.018 0.000 3.147 182 V HA 0.463 4.580 4.120 -0.004 0.000 0.299 182 V C -1.222 174.862 176.094 -0.017 0.000 1.302 182 V CA -1.418 60.872 62.300 -0.016 0.000 1.015 182 V CB 1.743 33.558 31.823 -0.013 0.000 1.086 182 V HN -0.276 nan 8.190 nan 0.000 0.437 183 N N 3.096 121.787 118.700 -0.015 0.000 2.483 183 N HA 0.494 5.231 4.740 -0.004 0.000 0.264 183 N C -0.325 175.178 175.510 -0.013 0.000 1.197 183 N CA 0.225 53.266 53.050 -0.015 0.000 0.927 183 N CB 1.016 39.495 38.487 -0.014 0.000 1.065 183 N HN 0.951 nan 8.380 nan 0.000 0.461 184 I N -0.769 119.793 120.570 -0.013 0.000 2.466 184 I HA 0.453 4.621 4.170 -0.004 0.000 0.289 184 I C -0.720 175.392 176.117 -0.009 0.000 1.026 184 I CA -0.936 60.356 61.300 -0.013 0.000 1.078 184 I CB 1.598 39.588 38.000 -0.017 0.000 1.249 184 I HN 0.056 nan 8.210 nan 0.000 0.429 185 I N 5.493 126.058 120.570 -0.007 0.000 2.297 185 I HA 0.535 4.703 4.170 -0.004 0.000 0.291 185 I C 0.837 176.950 176.117 -0.007 0.000 1.033 185 I CA 0.043 61.340 61.300 -0.004 0.000 1.253 185 I CB 0.811 38.810 38.000 -0.002 0.000 1.396 185 I HN 0.850 nan 8.210 nan 0.000 0.476 186 A N 7.442 130.259 122.820 -0.005 0.000 2.420 186 A HA 0.563 4.881 4.320 -0.004 0.000 0.291 186 A C 1.372 178.952 177.584 -0.006 0.000 1.228 186 A CA -0.484 51.548 52.037 -0.008 0.000 0.933 186 A CB 0.788 19.784 19.000 -0.007 0.000 1.428 186 A HN 0.672 nan 8.150 nan 0.000 0.493 187 R N 0.582 121.078 120.500 -0.006 0.000 2.159 187 R HA -0.156 4.181 4.340 -0.004 0.000 0.237 187 R C 1.674 177.973 176.300 -0.002 0.000 1.131 187 R CA 1.525 57.622 56.100 -0.006 0.000 0.982 187 R CB -0.340 29.957 30.300 -0.005 0.000 0.868 187 R HN 0.861 nan 8.270 nan 0.000 0.453 188 N N 1.309 120.010 118.700 0.002 0.000 2.223 188 N HA -0.183 4.554 4.740 -0.004 0.000 0.185 188 N C 1.526 177.040 175.510 0.006 0.000 1.016 188 N CA 1.392 54.446 53.050 0.007 0.000 0.863 188 N CB -0.217 38.277 38.487 0.013 0.000 0.983 188 N HN 0.302 nan 8.380 nan 0.000 0.429 189 L N -0.189 121.037 121.223 0.004 0.000 2.408 189 L HA 0.215 4.553 4.340 -0.004 0.000 0.215 189 L C 2.379 179.244 176.870 -0.008 0.000 1.081 189 L CA 0.002 54.844 54.840 0.004 0.000 0.840 189 L CB -0.153 41.911 42.059 0.009 0.000 1.002 189 L HN -0.017 nan 8.230 nan 0.000 0.468 190 L N 0.233 121.448 121.223 -0.013 0.000 2.131 190 L HA -0.174 4.164 4.340 -0.004 0.000 0.210 190 L C 2.817 179.668 176.870 -0.032 0.000 1.092 190 L CA 1.875 56.698 54.840 -0.027 0.000 0.759 190 L CB -0.904 41.141 42.059 -0.024 0.000 0.903 190 L HN 0.441 nan 8.230 nan 0.000 0.435 191 T N -3.528 111.014 114.554 -0.020 0.000 2.821 191 T HA -0.215 4.132 4.350 -0.004 0.000 0.267 191 T C 1.753 176.441 174.700 -0.020 0.000 1.046 191 T CA 0.890 62.979 62.100 -0.019 0.000 1.139 191 T CB -0.291 68.571 68.868 -0.010 0.000 0.871 191 T HN 0.374 nan 8.240 nan 0.000 0.454 192 Q N 0.987 120.780 119.800 -0.013 0.000 2.226 192 Q HA 0.061 4.399 4.340 -0.004 0.000 0.204 192 Q C 2.289 178.278 176.000 -0.018 0.000 0.975 192 Q CA 1.316 57.115 55.803 -0.006 0.000 0.866 192 Q CB -0.447 28.295 28.738 0.007 0.000 0.915 192 Q HN 0.845 nan 8.270 nan 0.000 0.440 193 I N -4.487 116.052 120.570 -0.052 0.000 3.875 193 I HA 0.382 4.549 4.170 -0.004 0.000 0.329 193 I C 0.758 176.769 176.117 -0.176 0.000 1.295 193 I CA 0.445 61.670 61.300 -0.125 0.000 1.129 193 I CB 0.177 38.060 38.000 -0.195 0.000 1.008 193 I HN 0.119 nan 8.210 nan 0.000 0.413 194 G N 1.830 110.572 108.800 -0.097 0.000 2.149 194 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.235 194 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.235 194 G C 0.258 175.109 174.900 -0.083 0.000 1.018 194 G CA -0.017 45.035 45.100 -0.080 0.000 0.728 194 G HN 0.909 nan 8.290 nan 0.000 0.508 195 A N -0.001 122.771 122.820 -0.080 0.000 2.354 195 A HA 0.918 5.235 4.320 -0.004 0.000 0.269 195 A C 0.713 178.274 177.584 -0.038 0.000 1.109 195 A CA 0.890 52.889 52.037 -0.064 0.000 0.800 195 A CB 0.775 19.738 19.000 -0.061 0.000 1.045 195 A HN 1.874 nan 8.150 nan 0.000 0.489 196 T N -0.253 114.283 114.554 -0.029 0.000 2.896 196 T HA 0.637 4.984 4.350 -0.004 0.000 0.297 196 T C -0.566 174.132 174.700 -0.003 0.000 1.108 196 T CA -0.702 61.388 62.100 -0.016 0.000 1.004 196 T CB 0.865 69.721 68.868 -0.020 0.000 1.159 196 T HN 0.462 nan 8.240 nan 0.000 0.499 197 L N 2.345 123.575 121.223 0.013 0.000 2.292 197 L HA 0.509 4.846 4.340 -0.004 0.000 0.284 197 L C -0.009 176.893 176.870 0.055 0.000 1.065 197 L CA -0.731 54.136 54.840 0.045 0.000 0.806 197 L CB 0.803 42.906 42.059 0.074 0.000 1.175 197 L HN 0.702 nan 8.230 nan 0.000 0.431 198 N N 4.294 123.041 118.700 0.079 0.000 2.249 198 N HA 0.621 5.358 4.740 -0.004 0.000 0.296 198 N C -1.189 174.414 175.510 0.154 0.000 1.051 198 N CA -0.294 52.781 53.050 0.041 0.000 0.815 198 N CB 2.778 41.271 38.487 0.011 0.000 1.487 198 N HN 0.382 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