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 3d1y_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFVKVRQYD 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 0.000 177.310 177.300 0.017 0.000 1.155 101 P CA 0.000 63.119 63.100 0.032 0.000 0.800 101 P CB 0.000 31.720 31.700 0.034 0.000 0.726 102 Q N 0.931 120.746 119.800 0.024 0.000 2.341 102 Q HA 0.677 5.015 4.340 -0.004 0.000 0.268 102 Q C -1.243 174.776 176.000 0.032 0.000 1.013 102 Q CA -0.520 55.298 55.803 0.025 0.000 0.798 102 Q CB 0.816 29.573 28.738 0.032 0.000 1.253 102 Q HN 0.404 nan 8.270 nan 0.000 0.457 103 I N 4.154 124.738 120.570 0.023 0.000 2.355 103 I HA 0.277 4.445 4.170 -0.004 0.000 0.288 103 I C 0.571 176.702 176.117 0.024 0.000 0.999 103 I CA -0.713 60.603 61.300 0.027 0.000 1.163 103 I CB 1.649 39.656 38.000 0.011 0.000 1.316 103 I HN 0.675 nan 8.210 nan 0.000 0.454 104 T N 3.550 118.137 114.554 0.056 0.000 2.788 104 T HA 0.472 4.820 4.350 -0.004 0.000 0.280 104 T C 0.461 175.138 174.700 -0.037 0.000 0.984 104 T CA -0.522 61.599 62.100 0.035 0.000 0.972 104 T CB 1.304 70.297 68.868 0.208 0.000 1.039 104 T HN 0.499 nan 8.240 nan 0.000 0.530 105 L N -0.568 120.513 121.223 -0.236 0.000 3.122 105 L HA 0.336 4.674 4.340 -0.004 0.000 0.274 105 L C 1.058 177.772 176.870 -0.260 0.000 1.222 105 L CA -0.560 54.137 54.840 -0.239 0.000 1.028 105 L CB -0.104 41.794 42.059 -0.268 0.000 1.386 105 L HN 0.752 nan 8.230 nan 0.000 0.578 106 W N 1.726 123.021 121.300 -0.008 0.000 2.425 106 W HA -0.074 4.584 4.660 -0.003 0.000 0.277 106 W C 1.315 177.829 176.519 -0.009 0.000 1.231 106 W CA 0.370 57.709 57.345 -0.009 0.000 1.248 106 W CB 0.041 29.497 29.460 -0.006 0.000 1.117 106 W HN 0.096 nan 8.180 nan 0.000 0.568 107 K N 0.011 120.514 120.400 0.172 0.000 2.352 107 K HA 0.561 4.878 4.320 -0.004 0.000 0.240 107 K C -0.197 176.427 176.600 0.039 0.000 1.017 107 K CA -1.055 55.288 56.287 0.093 0.000 0.851 107 K CB 1.019 33.572 32.500 0.089 0.000 1.261 107 K HN -0.260 nan 8.250 nan 0.000 0.451 108 R N 1.259 121.773 120.500 0.023 0.000 2.585 108 R HA 0.052 4.389 4.340 -0.004 0.000 0.275 108 R C -1.894 174.410 176.300 0.006 0.000 1.018 108 R CA -1.129 54.974 56.100 0.004 0.000 1.072 108 R CB -0.037 30.265 30.300 0.002 0.000 0.953 108 R HN 0.483 nan 8.270 nan 0.000 0.419 109 P HA 0.069 nan 4.420 nan 0.000 0.231 109 P C -0.740 176.559 177.300 -0.001 0.000 1.811 109 P CA 0.184 63.282 63.100 -0.002 0.000 1.051 109 P CB 0.108 31.800 31.700 -0.014 0.000 1.951 110 L N 2.854 124.080 121.223 0.005 0.000 2.312 110 L HA 0.498 4.836 4.340 -0.004 0.000 0.281 110 L C 0.904 177.779 176.870 0.008 0.000 1.070 110 L CA -0.760 54.083 54.840 0.005 0.000 0.805 110 L CB 1.541 43.604 42.059 0.006 0.000 1.174 110 L HN 0.109 nan 8.230 nan 0.000 0.434 111 V N -0.792 119.126 119.914 0.007 0.000 3.160 111 V HA 0.611 4.729 4.120 -0.004 0.000 0.310 111 V C -0.151 175.950 176.094 0.011 0.000 1.181 111 V CA -0.675 61.632 62.300 0.012 0.000 1.047 111 V CB 1.942 33.774 31.823 0.015 0.000 1.068 111 V HN 0.630 nan 8.190 nan 0.000 0.441 112 T N 3.782 118.346 114.554 0.016 0.000 2.856 112 T HA 0.671 5.019 4.350 -0.004 0.000 0.292 112 T C 0.026 174.735 174.700 0.016 0.000 0.980 112 T CA 0.106 62.214 62.100 0.013 0.000 1.091 112 T CB 0.585 69.461 68.868 0.012 0.000 0.936 112 T HN 0.943 nan 8.240 nan 0.000 0.503 113 I N -0.277 120.299 120.570 0.009 0.000 2.797 113 I HA 0.773 4.941 4.170 -0.004 0.000 0.307 113 I C -0.556 175.563 176.117 0.003 0.000 1.033 113 I CA -1.243 60.062 61.300 0.009 0.000 1.071 113 I CB 2.034 40.037 38.000 0.005 0.000 1.255 113 I HN 0.365 nan 8.210 nan 0.000 0.445 114 K N 5.006 125.408 120.400 0.003 0.000 2.463 114 K HA 0.688 5.006 4.320 -0.004 0.000 0.255 114 K C -1.817 174.778 176.600 -0.007 0.000 0.942 114 K CA -0.662 55.623 56.287 -0.003 0.000 0.814 114 K CB 2.037 34.536 32.500 -0.001 0.000 1.122 114 K HN 0.825 nan 8.250 nan 0.000 0.425 115 I N 2.629 123.189 120.570 -0.017 0.000 2.644 115 I HA 0.353 4.520 4.170 -0.004 0.000 0.291 115 I C 0.310 176.406 176.117 -0.035 0.000 1.180 115 I CA 0.066 61.350 61.300 -0.026 0.000 1.040 115 I CB 1.837 39.818 38.000 -0.032 0.000 1.255 115 I HN 0.871 nan 8.210 nan 0.000 0.422 116 G N 4.503 113.280 108.800 -0.038 0.000 2.225 116 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.267 116 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.267 116 G C 1.062 175.946 174.900 -0.028 0.000 1.024 116 G CA 0.584 45.659 45.100 -0.041 0.000 0.784 116 G HN 2.106 nan 8.290 nan 0.000 0.507 117 G N -1.722 107.066 108.800 -0.020 0.000 2.179 117 G HA2 -0.132 3.826 3.960 -0.004 0.000 0.260 117 G HA3 -0.132 3.826 3.960 -0.004 0.000 0.260 117 G C 0.349 175.241 174.900 -0.015 0.000 0.977 117 G CA 1.444 46.535 45.100 -0.015 0.000 0.641 117 G HN 1.970 nan 8.290 nan 0.000 0.533 118 Q N 0.139 119.928 119.800 -0.018 0.000 2.345 118 Q HA 0.771 5.109 4.340 -0.004 0.000 0.268 118 Q C -0.364 175.627 176.000 -0.014 0.000 1.054 118 Q CA -1.136 54.657 55.803 -0.016 0.000 0.835 118 Q CB 1.993 30.719 28.738 -0.020 0.000 1.339 118 Q HN 0.319 nan 8.270 nan 0.000 0.447 119 L N 1.899 123.116 121.223 -0.011 0.000 2.326 119 L HA 0.508 4.846 4.340 -0.004 0.000 0.278 119 L C -0.045 176.820 176.870 -0.009 0.000 1.092 119 L CA -0.304 54.531 54.840 -0.007 0.000 0.810 119 L CB 0.787 42.843 42.059 -0.004 0.000 1.153 119 L HN 0.617 nan 8.230 nan 0.000 0.439 120 K N 2.001 122.396 120.400 -0.008 0.000 2.512 120 K HA 0.379 4.697 4.320 -0.004 0.000 0.263 120 K C -1.195 175.402 176.600 -0.005 0.000 0.966 120 K CA -0.896 55.386 56.287 -0.009 0.000 0.851 120 K CB 2.793 35.285 32.500 -0.014 0.000 1.395 120 K HN 0.461 nan 8.250 nan 0.000 0.440 121 E N 0.954 121.151 120.200 -0.005 0.000 2.249 121 E HA 0.534 4.881 4.350 -0.004 0.000 0.280 121 E C -1.471 175.126 176.600 -0.004 0.000 1.016 121 E CA -0.498 55.901 56.400 -0.002 0.000 0.830 121 E CB 1.253 30.952 29.700 -0.002 0.000 1.081 121 E HN 0.616 nan 8.360 nan 0.000 0.395 122 A N 3.840 126.658 122.820 -0.002 0.000 2.587 122 A HA 0.497 4.814 4.320 -0.004 0.000 0.293 122 A C -1.807 175.774 177.584 -0.005 0.000 1.087 122 A CA -0.784 51.250 52.037 -0.005 0.000 0.692 122 A CB 1.350 20.347 19.000 -0.005 0.000 1.291 122 A HN 0.554 nan 8.150 nan 0.000 0.407 123 L N 1.489 122.708 121.223 -0.008 0.000 2.275 123 L HA 0.551 4.889 4.340 -0.004 0.000 0.288 123 L C -0.758 176.104 176.870 -0.012 0.000 1.046 123 L CA -0.262 54.572 54.840 -0.010 0.000 0.805 123 L CB 0.713 42.765 42.059 -0.012 0.000 1.193 123 L HN 0.581 nan 8.230 nan 0.000 0.426 124 L N 4.998 126.213 121.223 -0.014 0.000 2.325 124 L HA 0.277 4.614 4.340 -0.004 0.000 0.284 124 L C -0.478 176.380 176.870 -0.021 0.000 1.089 124 L CA -0.064 54.765 54.840 -0.018 0.000 0.836 124 L CB 0.363 42.410 42.059 -0.021 0.000 1.184 124 L HN 0.588 nan 8.230 nan 0.000 0.444 125 D N 1.835 122.223 120.400 -0.019 0.000 2.446 125 D HA 0.108 4.746 4.640 -0.004 0.000 0.251 125 D C 1.198 177.486 176.300 -0.019 0.000 1.137 125 D CA -0.398 53.589 54.000 -0.021 0.000 0.890 125 D CB 1.433 42.221 40.800 -0.020 0.000 1.071 125 D HN 0.574 nan 8.370 nan 0.000 0.528 126 T N -0.222 114.320 114.554 -0.020 0.000 2.962 126 T HA -0.018 4.330 4.350 -0.004 0.000 0.270 126 T C 1.777 176.468 174.700 -0.014 0.000 1.088 126 T CA 0.837 62.928 62.100 -0.015 0.000 1.127 126 T CB -0.016 68.845 68.868 -0.012 0.000 0.883 126 T HN 0.302 nan 8.240 nan 0.000 0.493 127 G N 0.831 109.619 108.800 -0.020 0.000 2.813 127 G HA2 0.455 4.413 3.960 -0.004 0.000 0.209 127 G HA3 0.455 4.413 3.960 -0.004 0.000 0.209 127 G C 0.510 175.398 174.900 -0.019 0.000 1.150 127 G CA 0.078 45.165 45.100 -0.021 0.000 0.785 127 G HN 0.841 nan 8.290 nan 0.000 0.535 128 A N 0.445 123.256 122.820 -0.016 0.000 2.274 128 A HA 0.526 4.844 4.320 -0.004 0.000 0.309 128 A C 0.683 178.264 177.584 -0.005 0.000 1.226 128 A CA -0.458 51.572 52.037 -0.013 0.000 0.853 128 A CB 0.817 19.809 19.000 -0.013 0.000 1.146 128 A HN 0.047 nan 8.150 nan 0.000 0.518 129 D N 0.826 121.225 120.400 -0.001 0.000 2.149 129 D HA -0.025 4.613 4.640 -0.004 0.000 0.201 129 D C -0.045 176.262 176.300 0.010 0.000 0.972 129 D CA 1.501 55.505 54.000 0.007 0.000 0.835 129 D CB 0.247 41.055 40.800 0.012 0.000 0.966 129 D HN 0.611 nan 8.370 nan 0.000 0.476 130 D N -0.685 119.722 120.400 0.011 0.000 2.423 130 D HA 0.274 4.911 4.640 -0.004 0.000 0.235 130 D C -0.411 175.896 176.300 0.012 0.000 1.011 130 D CA -0.342 53.668 54.000 0.017 0.000 0.963 130 D CB 1.717 42.532 40.800 0.024 0.000 1.349 130 D HN -0.276 nan 8.370 nan 0.000 0.508 131 T N 0.571 115.136 114.554 0.018 0.000 2.767 131 T HA 0.464 4.811 4.350 -0.004 0.000 0.284 131 T C -0.177 174.533 174.700 0.017 0.000 0.973 131 T CA -0.483 61.626 62.100 0.014 0.000 0.996 131 T CB 0.915 69.793 68.868 0.017 0.000 0.927 131 T HN 0.035 nan 8.240 nan 0.000 0.456 132 V N 5.421 125.340 119.914 0.007 0.000 2.531 132 V HA 0.530 4.648 4.120 -0.004 0.000 0.301 132 V C -0.586 175.505 176.094 -0.004 0.000 1.034 132 V CA -0.930 61.373 62.300 0.005 0.000 0.865 132 V CB 1.634 33.457 31.823 -0.000 0.000 0.995 132 V HN 0.722 nan 8.190 nan 0.000 0.424 133 I N 3.093 123.658 120.570 -0.008 0.000 2.646 133 I HA 0.441 4.609 4.170 -0.004 0.000 0.299 133 I C 0.431 176.531 176.117 -0.027 0.000 1.036 133 I CA -0.752 60.536 61.300 -0.020 0.000 1.074 133 I CB 2.190 40.173 38.000 -0.028 0.000 1.258 133 I HN 0.936 nan 8.210 nan 0.000 0.430 134 E N 3.413 123.596 120.200 -0.030 0.000 2.438 134 E HA -0.040 4.307 4.350 -0.004 0.000 0.261 134 E C -0.154 176.419 176.600 -0.045 0.000 1.103 134 E CA -0.327 56.053 56.400 -0.033 0.000 0.959 134 E CB 0.545 30.229 29.700 -0.028 0.000 0.958 134 E HN 0.467 nan 8.360 nan 0.000 0.447 135 E N 2.107 122.279 120.200 -0.047 0.000 2.765 135 E HA -0.004 4.344 4.350 -0.004 0.000 0.256 135 E C -0.511 176.053 176.600 -0.061 0.000 0.935 135 E CA 1.045 57.411 56.400 -0.057 0.000 0.954 135 E CB 0.004 29.675 29.700 -0.048 0.000 0.908 135 E HN 0.548 nan 8.360 nan 0.000 0.500 136 M N 1.455 121.006 119.600 -0.083 0.000 2.833 136 M HA 0.372 4.850 4.480 -0.004 0.000 0.270 136 M C -0.998 175.227 176.300 -0.124 0.000 1.209 136 M CA -0.952 54.294 55.300 -0.090 0.000 0.826 136 M CB 1.609 34.153 32.600 -0.093 0.000 1.657 136 M HN 0.201 nan 8.290 nan 0.000 0.492 137 S N 1.230 116.864 115.700 -0.110 0.000 2.489 137 S HA 0.757 5.225 4.470 -0.004 0.000 0.277 137 S C -0.979 173.507 174.600 -0.190 0.000 1.230 137 S CA -0.548 57.580 58.200 -0.120 0.000 1.053 137 S CB 0.087 63.251 63.200 -0.060 0.000 0.955 137 S HN 0.586 nan 8.310 nan 0.000 0.488 138 L N 5.566 126.604 121.223 -0.308 0.000 2.371 138 L HA 0.629 4.966 4.340 -0.004 0.000 0.262 138 L C -2.050 174.717 176.870 -0.171 0.000 1.006 138 L CA -2.186 52.429 54.840 -0.376 0.000 0.818 138 L CB 2.328 43.877 42.059 -0.851 0.000 1.354 138 L HN 0.532 nan 8.230 nan 0.000 0.415 139 P HA 0.472 nan 4.420 nan 0.000 0.279 139 P C -0.069 177.346 177.300 0.191 0.000 1.252 139 P CA 0.138 63.278 63.100 0.067 0.000 0.811 139 P CB 1.422 33.148 31.700 0.043 0.000 1.035 140 G N 1.043 109.959 108.800 0.194 0.000 2.660 140 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.247 140 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.247 140 G C -0.784 174.268 174.900 0.254 0.000 1.328 140 G CA -0.829 44.390 45.100 0.198 0.000 0.884 140 G HN 0.710 nan 8.290 nan 0.000 0.531 141 R N -0.173 120.415 120.500 0.148 0.000 2.528 141 R HA 0.558 4.895 4.340 -0.004 0.000 0.271 141 R C 0.427 176.734 176.300 0.012 0.000 1.056 141 R CA 0.039 56.166 56.100 0.045 0.000 1.117 141 R CB 0.845 31.111 30.300 -0.057 0.000 1.085 141 R HN 0.717 nan 8.270 nan 0.000 0.530 142 W N 0.809 121.935 121.300 -0.289 0.000 2.820 142 W HA 0.586 5.243 4.660 -0.005 0.000 0.350 142 W C -1.233 175.132 176.519 -0.256 0.000 1.116 142 W CA -1.052 55.992 57.345 -0.502 0.000 1.146 142 W CB 0.648 29.520 29.460 -0.979 0.000 1.433 142 W HN 0.322 nan 8.180 nan 0.000 0.561 143 K N 1.854 122.272 120.400 0.030 0.000 2.340 143 K HA 0.490 4.807 4.320 -0.004 0.000 0.244 143 K C -2.481 174.235 176.600 0.193 0.000 0.973 143 K CA -1.747 54.523 56.287 -0.028 0.000 0.828 143 K CB 2.563 35.049 32.500 -0.023 0.000 1.226 143 K HN 0.095 nan 8.250 nan 0.000 0.437 144 P HA 0.216 nan 4.420 nan 0.000 0.282 144 P C -1.430 175.947 177.300 0.128 0.000 1.249 144 P CA -0.396 62.827 63.100 0.206 0.000 0.806 144 P CB 1.094 32.860 31.700 0.110 0.000 0.984 145 K N 1.831 122.308 120.400 0.129 0.000 2.542 145 K HA 0.536 4.853 4.320 -0.004 0.000 0.259 145 K C -1.373 175.282 176.600 0.091 0.000 0.932 145 K CA -0.796 55.545 56.287 0.091 0.000 0.820 145 K CB 1.923 34.472 32.500 0.082 0.000 1.345 145 K HN 0.338 nan 8.250 nan 0.000 0.432 146 M N 6.258 125.913 119.600 0.093 0.000 2.149 146 M HA 0.469 4.946 4.480 -0.004 0.000 0.342 146 M C -0.982 175.422 176.300 0.172 0.000 1.068 146 M CA -0.586 54.790 55.300 0.126 0.000 0.991 146 M CB 0.783 33.446 32.600 0.105 0.000 1.596 146 M HN 0.550 nan 8.290 nan 0.000 0.439 147 I N 1.350 122.020 120.570 0.168 0.000 2.603 147 I HA 0.969 5.136 4.170 -0.004 0.000 0.300 147 I C -0.148 176.017 176.117 0.080 0.000 1.017 147 I CA -0.956 60.421 61.300 0.127 0.000 1.098 147 I CB 2.036 40.068 38.000 0.052 0.000 1.279 147 I HN 0.698 nan 8.210 nan 0.000 0.437 148 G N 2.708 111.459 108.800 -0.082 0.000 2.417 148 G HA2 0.663 4.621 3.960 -0.004 0.000 0.320 148 G HA3 0.663 4.621 3.960 -0.004 0.000 0.320 148 G C -0.443 174.245 174.900 -0.353 0.000 1.204 148 G CA -0.599 44.150 45.100 -0.584 0.000 0.923 148 G HN 1.058 nan 8.290 nan 0.000 0.466 149 G N 0.708 109.304 108.800 -0.339 0.000 3.016 149 G HA2 0.439 4.396 3.960 -0.004 0.000 0.270 149 G HA3 0.439 4.396 3.960 -0.004 0.000 0.270 149 G C 0.846 175.622 174.900 -0.207 0.000 1.352 149 G CA -0.734 44.245 45.100 -0.201 0.000 1.060 149 G HN 0.601 nan 8.290 nan 0.000 0.538 150 I N -0.246 120.247 120.570 -0.129 0.000 2.454 150 I HA -0.002 4.166 4.170 -0.004 0.000 0.254 150 I C 2.182 178.238 176.117 -0.102 0.000 1.156 150 I CA 1.629 62.866 61.300 -0.105 0.000 1.433 150 I CB 0.130 38.088 38.000 -0.070 0.000 1.082 150 I HN 0.494 nan 8.210 nan 0.000 0.432 151 G N -0.157 108.584 108.800 -0.098 0.000 3.088 151 G HA2 0.488 4.445 3.960 -0.004 0.000 0.217 151 G HA3 0.488 4.445 3.960 -0.004 0.000 0.217 151 G C 0.492 175.347 174.900 -0.075 0.000 1.159 151 G CA 0.460 45.518 45.100 -0.070 0.000 0.760 151 G HN 0.661 nan 8.290 nan 0.000 0.550 152 G N -0.866 107.840 108.800 -0.156 0.000 2.325 152 G HA2 0.207 4.165 3.960 -0.004 0.000 0.285 152 G HA3 0.207 4.165 3.960 -0.004 0.000 0.285 152 G C -1.288 173.443 174.900 -0.282 0.000 1.303 152 G CA -1.179 43.826 45.100 -0.159 0.000 0.970 152 G HN 0.131 nan 8.290 nan 0.000 0.490 153 F N 0.379 120.331 119.950 0.003 0.000 2.422 153 F HA 0.693 5.220 4.527 -0.000 0.000 0.333 153 F C 0.879 176.682 175.800 0.005 0.000 1.095 153 F CA -0.261 57.741 58.000 0.005 0.000 1.038 153 F CB 2.162 41.166 39.000 0.007 0.000 1.156 153 F HN 0.610 nan 8.300 nan 0.000 0.483 154 V N -0.408 119.604 119.914 0.163 0.000 2.925 154 V HA 0.572 4.689 4.120 -0.004 0.000 0.311 154 V C -0.951 175.200 176.094 0.095 0.000 1.104 154 V CA -1.460 60.898 62.300 0.098 0.000 0.954 154 V CB 1.796 33.644 31.823 0.042 0.000 1.022 154 V HN 0.667 nan 8.190 nan 0.000 0.427 155 K N 2.571 123.014 120.400 0.072 0.000 2.276 155 K HA 0.701 5.019 4.320 -0.004 0.000 0.283 155 K C -0.264 176.352 176.600 0.028 0.000 1.044 155 K CA -0.332 55.992 56.287 0.062 0.000 0.944 155 K CB 1.664 34.202 32.500 0.062 0.000 1.012 155 K HN 0.960 nan 8.250 nan 0.000 0.472 156 V N -0.224 119.706 119.914 0.027 0.000 3.141 156 V HA 0.563 4.680 4.120 -0.004 0.000 0.312 156 V C -0.800 175.262 176.094 -0.054 0.000 1.157 156 V CA -1.391 60.895 62.300 -0.024 0.000 1.041 156 V CB 1.911 33.736 31.823 0.003 0.000 1.071 156 V HN 0.673 nan 8.190 nan 0.000 0.441 157 R N 1.454 121.849 120.500 -0.175 0.000 2.294 157 R HA 0.487 4.825 4.340 -0.004 0.000 0.319 157 R C -0.710 175.557 176.300 -0.054 0.000 0.984 157 R CA -0.413 55.505 56.100 -0.303 0.000 0.861 157 R CB 1.735 31.492 30.300 -0.904 0.000 1.104 157 R HN 0.887 nan 8.270 nan 0.000 0.451 158 Q N 3.503 123.328 119.800 0.041 0.000 2.331 158 Q HA 0.207 4.545 4.340 -0.004 0.000 0.257 158 Q C -1.457 174.531 176.000 -0.020 0.000 0.957 158 Q CA -0.484 55.357 55.803 0.063 0.000 0.923 158 Q CB 0.720 29.507 28.738 0.082 0.000 1.212 158 Q HN 0.507 nan 8.270 nan 0.000 0.443 159 Y N 2.444 122.810 120.300 0.110 0.000 2.331 159 Y HA 0.308 4.856 4.550 -0.003 0.000 0.338 159 Y C -0.204 175.739 175.900 0.071 0.000 0.992 159 Y CA -0.813 57.351 58.100 0.106 0.000 1.121 159 Y CB 1.398 39.904 38.460 0.076 0.000 1.184 159 Y HN 0.584 nan 8.280 nan 0.000 0.469 160 D N 1.943 122.455 120.400 0.188 0.000 2.229 160 D HA 0.151 4.789 4.640 -0.004 0.000 0.249 160 D C -0.130 176.237 176.300 0.111 0.000 1.027 160 D CA -0.351 53.722 54.000 0.121 0.000 0.923 160 D CB 1.388 42.236 40.800 0.079 0.000 1.174 160 D HN 0.623 nan 8.370 nan 0.000 0.443 161 Q N 0.202 120.049 119.800 0.079 0.000 2.470 161 Q HA -0.163 4.174 4.340 -0.004 0.000 0.294 161 Q C -1.006 175.030 176.000 0.059 0.000 1.356 161 Q CA 0.236 56.075 55.803 0.061 0.000 0.805 161 Q CB -0.611 28.159 28.738 0.053 0.000 1.157 161 Q HN 0.347 nan 8.270 nan 0.000 0.431 162 I N 1.562 122.168 120.570 0.059 0.000 2.353 162 I HA 0.289 4.457 4.170 -0.004 0.000 0.293 162 I C 0.971 177.102 176.117 0.024 0.000 0.992 162 I CA -0.512 60.811 61.300 0.039 0.000 1.268 162 I CB 1.059 39.079 38.000 0.033 0.000 1.387 162 I HN 0.217 nan 8.210 nan 0.000 0.478 163 I N 7.055 127.634 120.570 0.015 0.000 2.533 163 I HA 0.236 4.404 4.170 -0.004 0.000 0.284 163 I C 0.119 176.239 176.117 0.006 0.000 1.109 163 I CA 0.310 61.617 61.300 0.011 0.000 1.412 163 I CB 0.666 38.672 38.000 0.008 0.000 1.396 163 I HN 0.445 nan 8.210 nan 0.000 0.543 164 I N 6.176 126.753 120.570 0.011 0.000 2.692 164 I HA 0.316 4.484 4.170 -0.004 0.000 0.293 164 I C -0.999 175.130 176.117 0.019 0.000 1.200 164 I CA -0.409 60.897 61.300 0.010 0.000 1.036 164 I CB 2.117 40.122 38.000 0.009 0.000 1.258 164 I HN 0.609 nan 8.210 nan 0.000 0.421 165 E N 7.290 127.502 120.200 0.019 0.000 2.166 165 E HA 0.566 4.913 4.350 -0.004 0.000 0.275 165 E C -1.468 175.156 176.600 0.040 0.000 0.941 165 E CA -0.708 55.711 56.400 0.032 0.000 0.784 165 E CB 1.584 31.295 29.700 0.019 0.000 1.115 165 E HN 0.536 nan 8.360 nan 0.000 0.399 166 I N 3.787 124.398 120.570 0.067 0.000 2.420 166 I HA 0.314 4.481 4.170 -0.004 0.000 0.282 166 I C 0.188 176.367 176.117 0.103 0.000 1.019 166 I CA -0.394 60.943 61.300 0.061 0.000 1.130 166 I CB 1.710 39.734 38.000 0.040 0.000 1.262 166 I HN 0.792 nan 8.210 nan 0.000 0.454 167 A N 4.735 127.605 122.820 0.082 0.000 2.783 167 A HA -0.095 4.222 4.320 -0.004 0.000 0.292 167 A C 1.520 179.213 177.584 0.181 0.000 1.495 167 A CA 1.057 53.161 52.037 0.111 0.000 0.787 167 A CB -1.845 17.214 19.000 0.099 0.000 1.017 167 A HN 1.855 nan 8.150 nan 0.000 0.516 168 G N -2.451 106.409 108.800 0.101 0.000 2.176 168 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.253 168 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.253 168 G C -0.032 174.827 174.900 -0.069 0.000 0.979 168 G CA 0.650 45.759 45.100 0.015 0.000 0.641 168 G HN 1.523 nan 8.290 nan 0.000 0.530 169 H N 0.943 120.015 119.070 0.003 0.000 2.489 169 H HA 0.365 4.918 4.556 -0.004 0.000 0.322 169 H C 0.165 175.495 175.328 0.003 0.000 1.091 169 H CA -0.341 55.709 56.048 0.003 0.000 1.291 169 H CB 1.042 30.806 29.762 0.004 0.000 1.436 169 H HN 0.206 nan 8.280 nan 0.000 0.480 170 K N 1.855 122.300 120.400 0.075 0.000 2.205 170 K HA 0.562 4.880 4.320 -0.004 0.000 0.279 170 K C -0.461 176.173 176.600 0.057 0.000 1.027 170 K CA -0.454 55.862 56.287 0.048 0.000 0.932 170 K CB 1.351 33.862 32.500 0.017 0.000 1.032 170 K HN 0.587 nan 8.250 nan 0.000 0.466 171 A N 3.349 126.196 122.820 0.044 0.000 2.515 171 A HA 0.765 5.083 4.320 -0.004 0.000 0.296 171 A C -1.077 176.525 177.584 0.029 0.000 1.094 171 A CA -0.852 51.207 52.037 0.038 0.000 0.718 171 A CB 1.062 20.084 19.000 0.037 0.000 1.307 171 A HN 0.688 nan 8.150 nan 0.000 0.408 172 I N 1.079 121.666 120.570 0.028 0.000 2.529 172 I HA 0.625 4.792 4.170 -0.004 0.000 0.284 172 I C 0.340 176.475 176.117 0.031 0.000 1.088 172 I CA -0.136 61.181 61.300 0.028 0.000 1.062 172 I CB 1.937 39.953 38.000 0.026 0.000 1.218 172 I HN 0.994 nan 8.210 nan 0.000 0.442 173 G N 3.244 112.066 108.800 0.036 0.000 2.494 173 G HA2 0.389 4.347 3.960 -0.004 0.000 0.308 173 G HA3 0.389 4.347 3.960 -0.004 0.000 0.308 173 G C -1.289 173.643 174.900 0.053 0.000 1.263 173 G CA -0.419 44.706 45.100 0.041 0.000 0.840 173 G HN 0.263 nan 8.290 nan 0.000 0.479 174 T N 0.434 115.022 114.554 0.055 0.000 2.832 174 T HA 0.531 4.879 4.350 -0.004 0.000 0.296 174 T C -0.284 174.460 174.700 0.073 0.000 0.968 174 T CA -0.000 62.144 62.100 0.074 0.000 1.107 174 T CB 1.307 70.215 68.868 0.065 0.000 0.916 174 T HN 0.506 nan 8.240 nan 0.000 0.517 175 V N 5.106 125.083 119.914 0.104 0.000 2.487 175 V HA 0.432 4.550 4.120 -0.004 0.000 0.298 175 V C -0.212 175.964 176.094 0.137 0.000 1.028 175 V CA -0.925 61.429 62.300 0.090 0.000 0.860 175 V CB 1.665 33.522 31.823 0.056 0.000 0.991 175 V HN 0.720 nan 8.190 nan 0.000 0.427 176 L N 4.923 126.202 121.223 0.093 0.000 2.307 176 L HA 0.654 4.992 4.340 -0.004 0.000 0.282 176 L C -0.585 176.324 176.870 0.064 0.000 1.051 176 L CA -0.743 54.151 54.840 0.089 0.000 0.804 176 L CB 1.677 43.768 42.059 0.055 0.000 1.197 176 L HN 0.334 nan 8.230 nan 0.000 0.431 177 V N 2.223 122.176 119.914 0.066 0.000 2.409 177 V HA 0.907 5.025 4.120 -0.004 0.000 0.291 177 V C 0.386 176.457 176.094 -0.038 0.000 1.020 177 V CA -0.226 62.079 62.300 0.009 0.000 0.848 177 V CB 1.198 33.033 31.823 0.019 0.000 0.990 177 V HN 1.009 nan 8.190 nan 0.000 0.430 178 G N 5.210 113.988 108.800 -0.038 0.000 2.428 178 G HA2 0.497 4.455 3.960 -0.004 0.000 0.304 178 G HA3 0.497 4.455 3.960 -0.004 0.000 0.304 178 G C -3.262 171.619 174.900 -0.032 0.000 1.303 178 G CA -0.726 44.347 45.100 -0.045 0.000 0.825 178 G HN 0.378 nan 8.290 nan 0.000 0.484 179 P HA 0.209 nan 4.420 nan 0.000 0.249 179 P C -0.111 177.178 177.300 -0.018 0.000 1.737 179 P CA 0.496 63.584 63.100 -0.020 0.000 1.128 179 P CB 0.194 31.885 31.700 -0.015 0.000 1.942 180 T N 2.832 117.374 114.554 -0.019 0.000 2.895 180 T HA 0.426 4.774 4.350 -0.004 0.000 0.283 180 T C -1.482 173.207 174.700 -0.018 0.000 1.014 180 T CA -2.439 59.651 62.100 -0.018 0.000 1.037 180 T CB 1.256 70.114 68.868 -0.017 0.000 1.006 180 T HN 0.066 nan 8.240 nan 0.000 0.468 181 P HA 0.118 nan 4.420 nan 0.000 0.231 181 P C 0.136 177.427 177.300 -0.014 0.000 1.168 181 P CA 0.418 63.509 63.100 -0.015 0.000 0.779 181 P CB 0.009 31.699 31.700 -0.016 0.000 0.844 182 V N -2.846 117.059 119.914 -0.015 0.000 2.808 182 V HA 0.515 4.632 4.120 -0.004 0.000 0.308 182 V C -1.067 175.018 176.094 -0.014 0.000 1.099 182 V CA -1.293 60.999 62.300 -0.014 0.000 0.920 182 V CB 1.846 33.660 31.823 -0.013 0.000 1.014 182 V HN -0.207 nan 8.190 nan 0.000 0.425 183 N N 5.145 123.837 118.700 -0.013 0.000 2.475 183 N HA 0.418 5.155 4.740 -0.004 0.000 0.267 183 N C -0.616 174.887 175.510 -0.011 0.000 1.169 183 N CA 0.009 53.051 53.050 -0.013 0.000 0.947 183 N CB 1.128 39.607 38.487 -0.013 0.000 1.061 183 N HN 0.684 nan 8.380 nan 0.000 0.466 184 I N 3.511 124.075 120.570 -0.010 0.000 2.406 184 I HA 0.318 4.486 4.170 -0.004 0.000 0.290 184 I C -0.054 176.059 176.117 -0.007 0.000 0.999 184 I CA -0.630 60.663 61.300 -0.010 0.000 1.124 184 I CB 1.658 39.651 38.000 -0.012 0.000 1.289 184 I HN 0.186 nan 8.210 nan 0.000 0.441 185 I N 5.615 126.181 120.570 -0.007 0.000 2.297 185 I HA 0.367 4.535 4.170 -0.004 0.000 0.291 185 I C 0.877 176.990 176.117 -0.006 0.000 1.033 185 I CA -0.023 61.275 61.300 -0.005 0.000 1.253 185 I CB 0.644 38.641 38.000 -0.006 0.000 1.396 185 I HN 0.583 nan 8.210 nan 0.000 0.476 186 G N 5.711 114.510 108.800 -0.002 0.000 2.557 186 G HA2 0.397 4.355 3.960 -0.004 0.000 0.302 186 G HA3 0.397 4.355 3.960 -0.004 0.000 0.302 186 G C 0.844 175.743 174.900 -0.001 0.000 1.311 186 G CA -0.536 44.562 45.100 -0.003 0.000 1.030 186 G HN 0.555 nan 8.290 nan 0.000 0.509 187 R N 0.122 120.621 120.500 -0.000 0.000 2.152 187 R HA -0.121 4.217 4.340 -0.004 0.000 0.232 187 R C 2.408 178.710 176.300 0.004 0.000 1.117 187 R CA 1.318 57.418 56.100 -0.000 0.000 0.981 187 R CB -0.157 30.143 30.300 0.001 0.000 0.870 187 R HN 0.698 nan 8.270 nan 0.000 0.451 188 N N 1.362 120.067 118.700 0.009 0.000 2.149 188 N HA -0.205 4.533 4.740 -0.004 0.000 0.188 188 N C 1.548 177.066 175.510 0.012 0.000 1.019 188 N CA 1.553 54.611 53.050 0.013 0.000 0.857 188 N CB -0.320 38.179 38.487 0.020 0.000 0.997 188 N HN 0.297 nan 8.380 nan 0.000 0.426 189 L N -0.231 120.998 121.223 0.010 0.000 2.408 189 L HA 0.209 4.547 4.340 -0.004 0.000 0.215 189 L C 2.476 179.345 176.870 -0.001 0.000 1.081 189 L CA 0.008 54.853 54.840 0.009 0.000 0.840 189 L CB -0.185 41.881 42.059 0.012 0.000 1.002 189 L HN -0.005 nan 8.230 nan 0.000 0.468 190 L N 0.261 121.479 121.223 -0.008 0.000 2.079 190 L HA -0.197 4.140 4.340 -0.004 0.000 0.210 190 L C 2.820 179.678 176.870 -0.020 0.000 1.081 190 L CA 2.001 56.828 54.840 -0.021 0.000 0.752 190 L CB -0.979 41.068 42.059 -0.021 0.000 0.896 190 L HN 0.452 nan 8.230 nan 0.000 0.433 191 T N -3.705 110.844 114.554 -0.008 0.000 2.867 191 T HA -0.198 4.150 4.350 -0.004 0.000 0.268 191 T C 1.748 176.447 174.700 -0.000 0.000 1.057 191 T CA 0.822 62.919 62.100 -0.005 0.000 1.136 191 T CB -0.238 68.631 68.868 0.001 0.000 0.874 191 T HN 0.375 nan 8.240 nan 0.000 0.466 192 Q N 0.870 120.673 119.800 0.005 0.000 2.224 192 Q HA 0.083 4.421 4.340 -0.004 0.000 0.203 192 Q C 2.300 178.312 176.000 0.020 0.000 0.970 192 Q CA 1.316 57.129 55.803 0.016 0.000 0.865 192 Q CB -0.393 28.358 28.738 0.022 0.000 0.922 192 Q HN 0.857 nan 8.270 nan 0.000 0.445 193 I N -4.440 116.128 120.570 -0.002 0.000 3.883 193 I HA 0.368 4.536 4.170 -0.004 0.000 0.326 193 I C 0.826 176.905 176.117 -0.065 0.000 1.283 193 I CA 0.489 61.773 61.300 -0.026 0.000 1.161 193 I CB 0.208 38.150 38.000 -0.096 0.000 1.012 193 I HN 0.111 nan 8.210 nan 0.000 0.421 194 G N 1.864 110.643 108.800 -0.035 0.000 2.160 194 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.244 194 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.244 194 G C 0.313 175.183 174.900 -0.049 0.000 1.022 194 G CA 0.019 45.101 45.100 -0.030 0.000 0.741 194 G HN 0.936 nan 8.290 nan 0.000 0.508 195 A N 0.124 122.908 122.820 -0.060 0.000 2.401 195 A HA 0.828 5.146 4.320 -0.004 0.000 0.259 195 A C 0.816 178.381 177.584 -0.031 0.000 1.103 195 A CA 1.066 53.069 52.037 -0.057 0.000 0.789 195 A CB 0.526 19.489 19.000 -0.062 0.000 1.035 195 A HN 1.845 nan 8.150 nan 0.000 0.491 196 T N -0.176 114.363 114.554 -0.025 0.000 2.906 196 T HA 0.610 4.958 4.350 -0.004 0.000 0.295 196 T C -0.746 173.953 174.700 -0.002 0.000 1.075 196 T CA -0.732 61.360 62.100 -0.013 0.000 1.005 196 T CB 1.114 69.972 68.868 -0.017 0.000 1.136 196 T HN 0.623 nan 8.240 nan 0.000 0.498 197 L N 1.940 123.171 121.223 0.015 0.000 2.309 197 L HA 0.612 4.949 4.340 -0.004 0.000 0.282 197 L C -0.677 176.227 176.870 0.057 0.000 1.036 197 L CA -0.365 54.505 54.840 0.050 0.000 0.806 197 L CB 0.938 43.041 42.059 0.074 0.000 1.220 197 L HN 0.751 nan 8.230 nan 0.000 0.429 198 N N 4.858 123.609 118.700 0.084 0.000 2.260 198 N HA 0.615 5.352 4.740 -0.004 0.000 0.293 198 N C -1.394 174.214 175.510 0.163 0.000 1.058 198 N CA -0.188 52.882 53.050 0.032 0.000 0.824 198 N CB 2.388 40.879 38.487 0.005 0.000 1.551 198 N HN 0.511 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.939 119.950 -0.019 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 199 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 199 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574