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 3ggu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPI VTVKIEGQLK EALLDTGADD TVFEELTLSG RWKPRLIGGI DATA SEQUENCE GGFVRVRQYD QVPIEICGHK VIDTVLVGPT PTNVIGRNVM TQLGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.329 177.300 0.048 0.000 1.155 1 P CA 0.000 63.128 63.100 0.047 0.000 0.800 1 P CB 0.000 31.729 31.700 0.048 0.000 0.726 2 Q N 1.303 121.130 119.800 0.046 0.000 2.316 2 Q HA 0.707 5.037 4.340 -0.016 0.000 0.264 2 Q C -1.148 174.884 176.000 0.053 0.000 0.987 2 Q CA -0.655 55.178 55.803 0.049 0.000 0.852 2 Q CB 1.206 29.975 28.738 0.051 0.000 1.287 2 Q HN 0.413 nan 8.270 nan 0.000 0.448 3 I N 3.898 124.499 120.570 0.052 0.000 2.382 3 I HA 0.242 4.402 4.170 -0.016 0.000 0.285 3 I C 0.396 176.546 176.117 0.055 0.000 1.007 3 I CA -0.643 60.688 61.300 0.052 0.000 1.142 3 I CB 1.747 39.772 38.000 0.041 0.000 1.289 3 I HN 0.687 nan 8.210 nan 0.000 0.453 4 T N 3.568 118.173 114.554 0.085 0.000 2.754 4 T HA 0.420 4.760 4.350 -0.016 0.000 0.286 4 T C 0.537 175.258 174.700 0.035 0.000 0.997 4 T CA -0.480 61.678 62.100 0.096 0.000 0.982 4 T CB 1.269 70.288 68.868 0.252 0.000 1.027 4 T HN 0.475 nan 8.240 nan 0.000 0.529 5 L N -0.601 120.558 121.223 -0.106 0.000 3.014 5 L HA 0.325 4.656 4.340 -0.016 0.000 0.263 5 L C 1.110 177.836 176.870 -0.241 0.000 1.207 5 L CA -0.535 54.202 54.840 -0.172 0.000 1.017 5 L CB -0.154 41.773 42.059 -0.219 0.000 1.360 5 L HN 0.749 nan 8.230 nan 0.000 0.560 6 W N 0.442 121.739 121.300 -0.005 0.000 2.374 6 W HA -0.074 4.576 4.660 -0.016 0.000 0.288 6 W C 1.311 177.826 176.519 -0.007 0.000 1.218 6 W CA 0.541 57.882 57.345 -0.006 0.000 1.245 6 W CB 0.194 29.652 29.460 -0.003 0.000 1.126 6 W HN 0.164 nan 8.180 nan 0.000 0.545 7 Q N -0.384 119.517 119.800 0.167 0.000 2.458 7 Q HA 0.343 4.673 4.340 -0.016 0.000 0.282 7 Q C -0.293 175.729 176.000 0.038 0.000 1.106 7 Q CA -1.184 54.675 55.803 0.093 0.000 0.814 7 Q CB 1.177 29.971 28.738 0.093 0.000 1.425 7 Q HN -0.025 nan 8.270 nan 0.000 0.437 8 R N 2.148 122.660 120.500 0.020 0.000 2.538 8 R HA 0.047 4.378 4.340 -0.016 0.000 0.282 8 R C -1.825 174.479 176.300 0.006 0.000 1.009 8 R CA -0.785 55.315 56.100 -0.000 0.000 1.063 8 R CB -0.032 30.265 30.300 -0.005 0.000 0.945 8 R HN 0.224 nan 8.270 nan 0.000 0.414 9 P HA 0.079 nan 4.420 nan 0.000 0.231 9 P C -0.436 176.866 177.300 0.004 0.000 1.811 9 P CA 0.122 63.225 63.100 0.006 0.000 1.051 9 P CB 0.051 31.751 31.700 -0.000 0.000 1.951 10 I N 3.068 123.643 120.570 0.008 0.000 2.472 10 I HA 0.263 4.424 4.170 -0.016 0.000 0.290 10 I C 1.014 177.142 176.117 0.019 0.000 1.016 10 I CA -0.637 60.667 61.300 0.007 0.000 1.348 10 I CB 1.640 39.643 38.000 0.006 0.000 1.417 10 I HN 0.055 nan 8.210 nan 0.000 0.521 11 V N 2.103 122.032 119.914 0.025 0.000 3.078 11 V HA 0.633 4.744 4.120 -0.016 0.000 0.311 11 V C -0.178 175.946 176.094 0.050 0.000 1.138 11 V CA -0.635 61.688 62.300 0.037 0.000 1.007 11 V CB 1.788 33.638 31.823 0.045 0.000 1.045 11 V HN 0.716 nan 8.190 nan 0.000 0.432 12 T N 2.863 117.446 114.554 0.048 0.000 2.806 12 T HA 0.680 5.020 4.350 -0.016 0.000 0.290 12 T C -0.113 174.625 174.700 0.063 0.000 0.966 12 T CA -0.102 62.030 62.100 0.053 0.000 1.060 12 T CB 1.165 70.053 68.868 0.034 0.000 0.927 12 T HN 1.455 nan 8.240 nan 0.000 0.485 13 V N 1.005 120.968 119.914 0.082 0.000 2.914 13 V HA 0.774 4.885 4.120 -0.016 0.000 0.314 13 V C -0.739 175.367 176.094 0.019 0.000 1.084 13 V CA -1.220 61.121 62.300 0.070 0.000 0.963 13 V CB 2.066 33.969 31.823 0.133 0.000 1.025 13 V HN 0.786 nan 8.190 nan 0.000 0.432 14 K N 3.191 123.586 120.400 -0.008 0.000 2.394 14 K HA 0.745 5.055 4.320 -0.016 0.000 0.260 14 K C -1.630 174.923 176.600 -0.077 0.000 0.967 14 K CA -0.679 55.584 56.287 -0.041 0.000 0.855 14 K CB 1.445 33.929 32.500 -0.027 0.000 1.101 14 K HN 0.865 nan 8.250 nan 0.000 0.433 15 I N 3.701 124.190 120.570 -0.135 0.000 2.478 15 I HA 0.136 4.296 4.170 -0.016 0.000 0.287 15 I C -0.321 175.699 176.117 -0.161 0.000 1.042 15 I CA -0.667 60.528 61.300 -0.175 0.000 1.067 15 I CB 1.981 39.791 38.000 -0.317 0.000 1.233 15 I HN 0.813 nan 8.210 nan 0.000 0.431 16 E N 4.596 124.723 120.200 -0.121 0.000 2.183 16 E HA -0.281 4.059 4.350 -0.016 0.000 0.196 16 E C 1.087 177.633 176.600 -0.090 0.000 1.364 16 E CA 0.692 57.030 56.400 -0.103 0.000 0.700 16 E CB -1.006 28.617 29.700 -0.127 0.000 1.106 16 E HN 1.204 nan 8.360 nan 0.000 0.347 17 G N 0.172 108.930 108.800 -0.071 0.000 2.184 17 G HA2 -0.374 3.577 3.960 -0.016 0.000 0.264 17 G HA3 -0.374 3.577 3.960 -0.016 0.000 0.264 17 G C 0.106 174.971 174.900 -0.058 0.000 0.975 17 G CA 0.793 45.860 45.100 -0.055 0.000 0.642 17 G HN 0.395 nan 8.290 nan 0.000 0.536 18 Q N -0.432 119.320 119.800 -0.080 0.000 2.312 18 Q HA 0.729 5.059 4.340 -0.016 0.000 0.263 18 Q C 0.063 176.022 176.000 -0.069 0.000 0.995 18 Q CA -0.676 55.081 55.803 -0.077 0.000 0.853 18 Q CB 1.921 30.595 28.738 -0.106 0.000 1.300 18 Q HN 0.330 nan 8.270 nan 0.000 0.448 19 L N 2.736 123.936 121.223 -0.038 0.000 2.295 19 L HA 0.580 4.910 4.340 -0.016 0.000 0.285 19 L C -0.120 176.755 176.870 0.009 0.000 1.035 19 L CA -0.610 54.221 54.840 -0.015 0.000 0.806 19 L CB 0.606 42.662 42.059 -0.005 0.000 1.214 19 L HN 0.433 nan 8.230 nan 0.000 0.426 20 K N 2.659 123.086 120.400 0.044 0.000 2.495 20 K HA 0.587 4.897 4.320 -0.016 0.000 0.268 20 K C -1.148 175.538 176.600 0.144 0.000 1.008 20 K CA -0.844 55.516 56.287 0.121 0.000 0.882 20 K CB 2.579 35.218 32.500 0.231 0.000 1.443 20 K HN 0.477 nan 8.250 nan 0.000 0.447 21 E N 0.120 120.407 120.200 0.145 0.000 2.277 21 E HA 0.756 5.097 4.350 -0.016 0.000 0.266 21 E C -1.161 175.479 176.600 0.067 0.000 0.901 21 E CA -1.074 55.383 56.400 0.096 0.000 0.782 21 E CB 2.357 32.086 29.700 0.047 0.000 1.228 21 E HN 0.619 nan 8.360 nan 0.000 0.424 22 A N 1.586 124.416 122.820 0.016 0.000 2.606 22 A HA 0.545 4.856 4.320 -0.016 0.000 0.293 22 A C -1.905 175.638 177.584 -0.068 0.000 1.082 22 A CA -0.709 51.264 52.037 -0.106 0.000 0.685 22 A CB 1.197 20.079 19.000 -0.197 0.000 1.284 22 A HN 0.447 nan 8.150 nan 0.000 0.408 23 L N 1.277 122.437 121.223 -0.104 0.000 2.275 23 L HA 0.552 4.882 4.340 -0.016 0.000 0.288 23 L C -0.629 176.210 176.870 -0.052 0.000 1.046 23 L CA -0.271 54.531 54.840 -0.064 0.000 0.805 23 L CB 0.633 42.648 42.059 -0.073 0.000 1.193 23 L HN 0.589 nan 8.230 nan 0.000 0.426 24 L N 5.231 126.441 121.223 -0.022 0.000 2.530 24 L HA 0.180 4.510 4.340 -0.016 0.000 0.273 24 L C -0.355 176.503 176.870 -0.019 0.000 1.141 24 L CA 0.254 55.088 54.840 -0.010 0.000 0.905 24 L CB -0.020 42.043 42.059 0.006 0.000 1.202 24 L HN 0.614 nan 8.230 nan 0.000 0.473 25 D N 1.936 122.322 120.400 -0.022 0.000 2.420 25 D HA 0.101 4.732 4.640 -0.016 0.000 0.255 25 D C 1.154 177.443 176.300 -0.017 0.000 1.185 25 D CA -0.405 53.578 54.000 -0.028 0.000 0.904 25 D CB 1.386 42.162 40.800 -0.041 0.000 1.102 25 D HN 0.553 nan 8.370 nan 0.000 0.534 26 T N -0.241 114.303 114.554 -0.015 0.000 3.007 26 T HA 0.006 4.346 4.350 -0.016 0.000 0.270 26 T C 1.697 176.391 174.700 -0.010 0.000 1.107 26 T CA 0.765 62.860 62.100 -0.008 0.000 1.118 26 T CB 0.049 68.912 68.868 -0.007 0.000 0.889 26 T HN 0.304 nan 8.240 nan 0.000 0.506 27 G N 0.629 109.419 108.800 -0.017 0.000 2.985 27 G HA2 0.488 4.438 3.960 -0.016 0.000 0.209 27 G HA3 0.488 4.438 3.960 -0.016 0.000 0.209 27 G C 0.461 175.354 174.900 -0.011 0.000 1.165 27 G CA 0.023 45.114 45.100 -0.015 0.000 0.776 27 G HN 0.809 nan 8.290 nan 0.000 0.541 28 A N 0.528 123.342 122.820 -0.011 0.000 2.260 28 A HA 0.523 4.834 4.320 -0.016 0.000 0.314 28 A C 0.683 178.269 177.584 0.004 0.000 1.257 28 A CA -0.475 51.559 52.037 -0.006 0.000 0.871 28 A CB 0.787 19.777 19.000 -0.016 0.000 1.166 28 A HN 0.048 nan 8.150 nan 0.000 0.522 29 D N 0.953 121.359 120.400 0.010 0.000 2.144 29 D HA -0.043 4.587 4.640 -0.016 0.000 0.200 29 D C -0.054 176.260 176.300 0.023 0.000 0.978 29 D CA 1.530 55.539 54.000 0.016 0.000 0.833 29 D CB 0.236 41.046 40.800 0.017 0.000 0.961 29 D HN 0.621 nan 8.370 nan 0.000 0.470 30 D N -0.425 119.991 120.400 0.027 0.000 2.350 30 D HA 0.239 4.869 4.640 -0.016 0.000 0.238 30 D C -0.321 176.004 176.300 0.042 0.000 0.989 30 D CA -0.319 53.705 54.000 0.041 0.000 0.921 30 D CB 1.745 42.574 40.800 0.048 0.000 1.297 30 D HN -0.261 nan 8.370 nan 0.000 0.490 31 T N 0.692 115.289 114.554 0.072 0.000 2.817 31 T HA 0.439 4.780 4.350 -0.016 0.000 0.293 31 T C -0.079 174.692 174.700 0.118 0.000 0.964 31 T CA -0.385 61.772 62.100 0.093 0.000 1.085 31 T CB 0.821 69.787 68.868 0.163 0.000 0.921 31 T HN 0.053 nan 8.240 nan 0.000 0.502 32 V N 4.416 124.345 119.914 0.026 0.000 2.686 32 V HA 0.601 4.712 4.120 -0.016 0.000 0.306 32 V C -0.988 175.040 176.094 -0.110 0.000 1.065 32 V CA -0.961 61.359 62.300 0.034 0.000 0.894 32 V CB 1.533 33.348 31.823 -0.014 0.000 1.004 32 V HN 0.807 nan 8.190 nan 0.000 0.424 33 F N 1.324 121.275 119.950 0.001 0.000 2.563 33 F HA 0.467 4.983 4.527 -0.017 0.000 0.316 33 F C 1.194 176.982 175.800 -0.019 0.000 1.076 33 F CA -0.477 57.516 58.000 -0.011 0.000 0.921 33 F CB 2.649 41.636 39.000 -0.021 0.000 1.209 33 F HN 0.590 nan 8.300 nan 0.000 0.462 34 E N 0.971 121.255 120.200 0.141 0.000 2.042 34 E HA 0.013 4.353 4.350 -0.016 0.000 0.189 34 E C -0.317 176.321 176.600 0.063 0.000 0.974 34 E CA 0.797 57.237 56.400 0.067 0.000 0.806 34 E CB 0.309 30.025 29.700 0.027 0.000 0.769 34 E HN 0.617 nan 8.360 nan 0.000 0.451 35 E N 0.684 120.935 120.200 0.085 0.000 2.346 35 E HA 0.321 4.661 4.350 -0.016 0.000 0.239 35 E C -1.537 175.080 176.600 0.029 0.000 0.943 35 E CA -0.305 56.118 56.400 0.038 0.000 0.751 35 E CB 1.528 31.245 29.700 0.028 0.000 1.241 35 E HN -0.014 nan 8.360 nan 0.000 0.423 36 L N 1.821 123.031 121.223 -0.021 0.000 2.562 36 L HA 0.329 4.659 4.340 -0.016 0.000 0.266 36 L C -1.024 175.753 176.870 -0.155 0.000 0.949 36 L CA -0.130 54.644 54.840 -0.110 0.000 0.879 36 L CB 2.260 44.207 42.059 -0.186 0.000 1.278 36 L HN 0.166 nan 8.230 nan 0.000 0.404 37 T N 6.070 120.529 114.554 -0.159 0.000 2.729 37 T HA 0.604 4.944 4.350 -0.016 0.000 0.296 37 T C -0.213 174.328 174.700 -0.265 0.000 0.928 37 T CA -0.040 61.954 62.100 -0.176 0.000 1.045 37 T CB 0.151 68.955 68.868 -0.107 0.000 0.902 37 T HN 0.393 nan 8.240 nan 0.000 0.500 38 L N 2.815 123.779 121.223 -0.431 0.000 2.342 38 L HA 0.608 4.938 4.340 -0.016 0.000 0.271 38 L C 0.604 177.228 176.870 -0.409 0.000 1.008 38 L CA -1.020 53.466 54.840 -0.590 0.000 0.818 38 L CB 2.123 43.484 42.059 -1.162 0.000 1.296 38 L HN 0.638 nan 8.230 nan 0.000 0.427 39 S N 0.315 115.901 115.700 -0.191 0.000 2.654 39 S HA 0.929 5.389 4.470 -0.016 0.000 0.283 39 S C 0.137 174.847 174.600 0.184 0.000 1.180 39 S CA 0.110 58.321 58.200 0.017 0.000 1.021 39 S CB 1.932 65.136 63.200 0.007 0.000 1.018 39 S HN 1.182 nan 8.310 nan 0.000 0.532 40 G N 1.623 110.568 108.800 0.242 0.000 2.472 40 G HA2 -0.084 3.866 3.960 -0.016 0.000 0.205 40 G HA3 -0.084 3.866 3.960 -0.016 0.000 0.205 40 G C -0.820 174.269 174.900 0.316 0.000 1.270 40 G CA -0.889 44.358 45.100 0.246 0.000 0.974 40 G HN 0.880 nan 8.290 nan 0.000 0.542 41 R N -0.027 120.574 120.500 0.168 0.000 2.528 41 R HA 0.649 4.980 4.340 -0.016 0.000 0.271 41 R C 0.003 176.290 176.300 -0.022 0.000 1.056 41 R CA 0.084 56.189 56.100 0.007 0.000 1.117 41 R CB 0.963 31.218 30.300 -0.075 0.000 1.085 41 R HN 0.796 nan 8.270 nan 0.000 0.530 42 W N 0.303 121.428 121.300 -0.291 0.000 3.118 42 W HA 0.479 5.137 4.660 -0.002 0.000 0.328 42 W C -1.586 174.774 176.519 -0.266 0.000 1.239 42 W CA -0.964 56.076 57.345 -0.509 0.000 1.176 42 W CB 0.783 29.578 29.460 -1.109 0.000 1.433 42 W HN 0.305 nan 8.180 nan 0.000 0.562 43 K N 1.797 122.244 120.400 0.079 0.000 2.259 43 K HA 0.462 4.773 4.320 -0.016 0.000 0.252 43 K C -2.589 174.208 176.600 0.327 0.000 0.936 43 K CA -1.766 54.543 56.287 0.037 0.000 0.810 43 K CB 2.347 34.841 32.500 -0.011 0.000 1.143 43 K HN -0.064 nan 8.250 nan 0.000 0.427 44 P HA 0.146 nan 4.420 nan 0.000 0.271 44 P C -0.946 176.455 177.300 0.167 0.000 1.216 44 P CA -0.167 63.137 63.100 0.341 0.000 0.776 44 P CB 0.658 32.517 31.700 0.265 0.000 0.881 45 R N 2.389 122.972 120.500 0.139 0.000 2.668 45 R HA 0.586 4.917 4.340 -0.016 0.000 0.272 45 R C -1.498 174.860 176.300 0.096 0.000 1.019 45 R CA -0.773 55.384 56.100 0.094 0.000 0.894 45 R CB 1.312 31.662 30.300 0.084 0.000 1.228 45 R HN 0.370 nan 8.270 nan 0.000 0.460 46 L N 5.691 126.964 121.223 0.082 0.000 2.333 46 L HA 0.577 4.907 4.340 -0.016 0.000 0.280 46 L C -0.111 176.813 176.870 0.091 0.000 1.004 46 L CA -0.956 53.954 54.840 0.116 0.000 0.820 46 L CB 1.621 43.735 42.059 0.092 0.000 1.247 46 L HN 0.576 nan 8.230 nan 0.000 0.416 47 I N -0.652 119.990 120.570 0.120 0.000 2.648 47 I HA 0.936 5.096 4.170 -0.016 0.000 0.304 47 I C 0.086 176.280 176.117 0.129 0.000 1.009 47 I CA -0.646 60.710 61.300 0.092 0.000 1.114 47 I CB 2.102 40.142 38.000 0.067 0.000 1.293 47 I HN 0.529 nan 8.210 nan 0.000 0.449 48 G N 2.297 111.153 108.800 0.093 0.000 2.470 48 G HA2 0.704 4.654 3.960 -0.016 0.000 0.320 48 G HA3 0.704 4.654 3.960 -0.016 0.000 0.320 48 G C -0.597 174.343 174.900 0.066 0.000 1.245 48 G CA -0.574 44.591 45.100 0.109 0.000 0.935 48 G HN 1.075 nan 8.290 nan 0.000 0.476 49 G N 0.304 109.141 108.800 0.062 0.000 3.222 49 G HA2 0.546 4.496 3.960 -0.016 0.000 0.263 49 G HA3 0.546 4.496 3.960 -0.016 0.000 0.263 49 G C -0.537 174.379 174.900 0.028 0.000 1.312 49 G CA -1.052 44.067 45.100 0.032 0.000 0.934 49 G HN 0.684 nan 8.290 nan 0.000 0.577 50 I N 1.219 121.796 120.570 0.012 0.000 2.618 50 I HA 0.306 4.467 4.170 -0.016 0.000 0.284 50 I C 1.510 177.630 176.117 0.006 0.000 1.146 50 I CA 2.027 63.331 61.300 0.007 0.000 1.425 50 I CB 0.946 38.944 38.000 -0.003 0.000 1.383 50 I HN 1.016 nan 8.210 nan 0.000 0.562 51 G N 3.635 112.441 108.800 0.009 0.000 2.317 51 G HA2 -0.066 3.884 3.960 -0.016 0.000 0.227 51 G HA3 -0.066 3.884 3.960 -0.016 0.000 0.227 51 G C 0.425 175.330 174.900 0.009 0.000 1.042 51 G CA -0.152 44.949 45.100 0.002 0.000 0.623 51 G HN 1.440 nan 8.290 nan 0.000 0.509 52 G N -0.939 107.882 108.800 0.034 0.000 2.334 52 G HA2 0.590 4.540 3.960 -0.016 0.000 0.249 52 G HA3 0.590 4.540 3.960 -0.016 0.000 0.249 52 G C -0.647 174.334 174.900 0.135 0.000 1.327 52 G CA 0.034 45.182 45.100 0.080 0.000 0.979 52 G HN 1.773 nan 8.290 nan 0.000 0.471 53 F N 0.061 120.010 119.950 -0.001 0.000 2.561 53 F HA 0.881 5.397 4.527 -0.019 0.000 0.321 53 F C -0.013 175.788 175.800 0.001 0.000 1.065 53 F CA -1.178 56.823 58.000 0.001 0.000 0.934 53 F CB 2.067 41.070 39.000 0.004 0.000 1.215 53 F HN 0.978 nan 8.300 nan 0.000 0.471 54 V N 0.428 120.403 119.914 0.101 0.000 2.735 54 V HA 0.671 4.781 4.120 -0.016 0.000 0.310 54 V C -0.658 175.515 176.094 0.132 0.000 1.061 54 V CA -1.352 60.956 62.300 0.013 0.000 0.913 54 V CB 1.787 33.601 31.823 -0.015 0.000 1.005 54 V HN 0.945 nan 8.190 nan 0.000 0.428 55 R N 2.743 123.299 120.500 0.093 0.000 2.298 55 R HA 0.719 5.050 4.340 -0.016 0.000 0.310 55 R C -0.315 176.014 176.300 0.047 0.000 1.068 55 R CA -0.347 55.816 56.100 0.106 0.000 0.957 55 R CB 1.471 31.830 30.300 0.099 0.000 1.003 55 R HN 0.949 nan 8.270 nan 0.000 0.454 56 V N -0.262 119.682 119.914 0.050 0.000 3.074 56 V HA 0.598 4.709 4.120 -0.016 0.000 0.314 56 V C -0.310 175.773 176.094 -0.019 0.000 1.117 56 V CA -1.461 60.846 62.300 0.012 0.000 1.014 56 V CB 2.205 34.054 31.823 0.043 0.000 1.057 56 V HN 0.683 nan 8.190 nan 0.000 0.438 57 R N 1.477 121.914 120.500 -0.105 0.000 2.294 57 R HA 0.457 4.787 4.340 -0.016 0.000 0.319 57 R C -0.519 175.775 176.300 -0.010 0.000 0.984 57 R CA -0.410 55.570 56.100 -0.199 0.000 0.861 57 R CB 1.605 31.487 30.300 -0.696 0.000 1.104 57 R HN 0.882 nan 8.270 nan 0.000 0.451 58 Q N 3.471 123.306 119.800 0.058 0.000 2.322 58 Q HA 0.169 4.499 4.340 -0.016 0.000 0.256 58 Q C -1.408 174.588 176.000 -0.007 0.000 0.960 58 Q CA -0.333 55.514 55.803 0.074 0.000 0.934 58 Q CB 0.653 29.442 28.738 0.084 0.000 1.200 58 Q HN 0.520 nan 8.270 nan 0.000 0.435 59 Y N 2.568 122.945 120.300 0.130 0.000 2.341 59 Y HA 0.295 4.839 4.550 -0.010 0.000 0.337 59 Y C -0.206 175.743 175.900 0.083 0.000 1.014 59 Y CA -0.706 57.467 58.100 0.122 0.000 1.111 59 Y CB 1.496 40.007 38.460 0.084 0.000 1.194 59 Y HN 0.617 nan 8.280 nan 0.000 0.462 60 D N 1.514 122.038 120.400 0.207 0.000 2.326 60 D HA 0.208 4.838 4.640 -0.016 0.000 0.251 60 D C -0.419 175.951 176.300 0.117 0.000 1.023 60 D CA -0.512 53.567 54.000 0.132 0.000 0.966 60 D CB 1.221 42.072 40.800 0.085 0.000 1.156 60 D HN 0.530 nan 8.370 nan 0.000 0.494 61 Q N -0.773 119.076 119.800 0.081 0.000 2.439 61 Q HA -0.148 4.182 4.340 -0.016 0.000 0.325 61 Q C -1.024 175.008 176.000 0.053 0.000 1.372 61 Q CA 0.168 56.006 55.803 0.059 0.000 0.909 61 Q CB -0.990 27.778 28.738 0.050 0.000 1.167 61 Q HN 0.177 nan 8.270 nan 0.000 0.418 62 V N 1.717 121.662 119.914 0.051 0.000 2.432 62 V HA 0.346 4.457 4.120 -0.016 0.000 0.275 62 V C -1.590 174.505 176.094 0.001 0.000 1.043 62 V CA -1.386 60.924 62.300 0.017 0.000 0.925 62 V CB 1.006 32.830 31.823 0.000 0.000 0.985 62 V HN 0.190 nan 8.190 nan 0.000 0.466 63 P HA 0.373 nan 4.420 nan 0.000 0.276 63 P C -0.837 176.446 177.300 -0.028 0.000 1.235 63 P CA 0.099 63.191 63.100 -0.013 0.000 0.772 63 P CB 0.817 32.508 31.700 -0.015 0.000 0.871 64 I N 2.472 123.039 120.570 -0.005 0.000 2.499 64 I HA 0.302 4.462 4.170 -0.016 0.000 0.288 64 I C 0.278 176.408 176.117 0.021 0.000 1.048 64 I CA -0.671 60.627 61.300 -0.003 0.000 1.062 64 I CB 2.444 40.458 38.000 0.024 0.000 1.238 64 I HN 0.154 nan 8.210 nan 0.000 0.426 65 E N 6.865 127.073 120.200 0.014 0.000 2.134 65 E HA 0.673 5.014 4.350 -0.016 0.000 0.278 65 E C -0.963 175.662 176.600 0.041 0.000 0.959 65 E CA -0.522 55.894 56.400 0.027 0.000 0.783 65 E CB 2.850 32.555 29.700 0.008 0.000 1.095 65 E HN 0.451 nan 8.360 nan 0.000 0.399 66 I N 1.877 122.484 120.570 0.061 0.000 2.685 66 I HA 0.157 4.317 4.170 -0.016 0.000 0.289 66 I C -1.002 175.164 176.117 0.081 0.000 1.292 66 I CA -0.472 60.871 61.300 0.073 0.000 1.050 66 I CB 1.190 39.245 38.000 0.092 0.000 1.301 66 I HN 0.769 nan 8.210 nan 0.000 0.425 67 C N 5.619 124.946 119.300 0.046 0.000 4.454 67 C HA -0.094 4.356 4.460 -0.016 0.000 0.301 67 C C 1.483 176.414 174.990 -0.099 0.000 1.366 67 C CA 0.701 59.738 59.018 0.033 0.000 2.016 67 C CB -2.736 25.074 27.740 0.116 0.000 1.253 67 C HN 1.737 nan 8.230 nan 0.000 0.770 68 G N -0.249 108.464 108.800 -0.146 0.000 2.168 68 G HA2 -0.254 3.696 3.960 -0.016 0.000 0.257 68 G HA3 -0.254 3.696 3.960 -0.016 0.000 0.257 68 G C -0.162 174.469 174.900 -0.449 0.000 0.997 68 G CA 0.931 45.856 45.100 -0.292 0.000 0.708 68 G HN 0.990 nan 8.290 nan 0.000 0.520 69 H N -0.457 118.621 119.070 0.014 0.000 2.717 69 H HA 0.475 5.021 4.556 -0.016 0.000 0.366 69 H C -0.158 175.178 175.328 0.013 0.000 1.132 69 H CA -0.607 55.450 56.048 0.014 0.000 1.180 69 H CB 1.573 31.345 29.762 0.016 0.000 1.678 69 H HN 0.215 nan 8.280 nan 0.000 0.537 70 K N 1.975 122.461 120.400 0.142 0.000 2.235 70 K HA 0.489 4.799 4.320 -0.016 0.000 0.266 70 K C -0.265 176.378 176.600 0.072 0.000 0.980 70 K CA -0.720 55.615 56.287 0.079 0.000 0.849 70 K CB 2.044 34.573 32.500 0.049 0.000 1.098 70 K HN 0.365 nan 8.250 nan 0.000 0.445 71 V N 0.133 120.080 119.914 0.054 0.000 3.102 71 V HA 0.643 4.753 4.120 -0.016 0.000 0.312 71 V C -0.866 175.247 176.094 0.031 0.000 1.135 71 V CA -1.015 61.309 62.300 0.039 0.000 1.022 71 V CB 1.989 33.836 31.823 0.040 0.000 1.056 71 V HN 0.558 nan 8.190 nan 0.000 0.436 72 I N 2.140 122.727 120.570 0.028 0.000 2.499 72 I HA 0.727 4.888 4.170 -0.016 0.000 0.288 72 I C -0.917 175.220 176.117 0.034 0.000 1.048 72 I CA 0.224 61.540 61.300 0.027 0.000 1.062 72 I CB 1.612 39.627 38.000 0.023 0.000 1.238 72 I HN 0.902 nan 8.210 nan 0.000 0.426 73 D N 2.664 123.088 120.400 0.041 0.000 2.768 73 D HA 0.314 4.945 4.640 -0.016 0.000 0.327 73 D C -0.943 175.399 176.300 0.069 0.000 1.302 73 D CA -0.117 53.914 54.000 0.052 0.000 0.897 73 D CB 2.267 43.099 40.800 0.054 0.000 1.420 73 D HN 0.261 nan 8.370 nan 0.000 0.494 74 T N 0.541 115.142 114.554 0.078 0.000 2.794 74 T HA 0.502 4.842 4.350 -0.016 0.000 0.296 74 T C -0.215 174.557 174.700 0.120 0.000 0.949 74 T CA -0.274 61.887 62.100 0.101 0.000 1.101 74 T CB 0.734 69.655 68.868 0.088 0.000 0.905 74 T HN 0.095 nan 8.240 nan 0.000 0.516 75 V N 5.340 125.345 119.914 0.152 0.000 2.540 75 V HA 0.444 4.555 4.120 -0.016 0.000 0.302 75 V C -0.157 176.064 176.094 0.212 0.000 1.035 75 V CA -0.932 61.473 62.300 0.176 0.000 0.873 75 V CB 1.657 33.552 31.823 0.119 0.000 0.992 75 V HN 0.721 nan 8.190 nan 0.000 0.428 76 L N 4.907 126.244 121.223 0.191 0.000 2.289 76 L HA 0.655 4.985 4.340 -0.016 0.000 0.285 76 L C -0.615 176.358 176.870 0.172 0.000 1.049 76 L CA -0.724 54.215 54.840 0.166 0.000 0.804 76 L CB 1.696 43.822 42.059 0.113 0.000 1.195 76 L HN 0.343 nan 8.230 nan 0.000 0.428 77 V N 2.102 122.104 119.914 0.147 0.000 2.409 77 V HA 0.926 5.036 4.120 -0.016 0.000 0.291 77 V C 0.340 176.451 176.094 0.028 0.000 1.020 77 V CA -0.302 62.059 62.300 0.102 0.000 0.848 77 V CB 1.261 33.138 31.823 0.089 0.000 0.990 77 V HN 0.998 nan 8.190 nan 0.000 0.430 78 G N 5.200 114.016 108.800 0.027 0.000 2.356 78 G HA2 0.503 4.454 3.960 -0.016 0.000 0.294 78 G HA3 0.503 4.454 3.960 -0.016 0.000 0.294 78 G C -3.455 171.445 174.900 0.000 0.000 1.423 78 G CA -0.844 44.254 45.100 -0.003 0.000 0.806 78 G HN 0.421 nan 8.290 nan 0.000 0.527 79 P HA 0.311 nan 4.420 nan 0.000 0.261 79 P C -0.323 176.964 177.300 -0.021 0.000 1.203 79 P CA 0.667 63.754 63.100 -0.021 0.000 0.767 79 P CB 1.112 32.791 31.700 -0.034 0.000 0.785 80 T N 3.426 117.966 114.554 -0.024 0.000 2.956 80 T HA 0.462 4.802 4.350 -0.016 0.000 0.312 80 T C -2.218 172.458 174.700 -0.040 0.000 1.151 80 T CA -1.857 60.221 62.100 -0.035 0.000 1.024 80 T CB 1.499 70.338 68.868 -0.048 0.000 1.140 80 T HN -0.022 nan 8.240 nan 0.000 0.473 81 P HA 0.192 nan 4.420 nan 0.000 0.223 81 P C 0.075 177.347 177.300 -0.047 0.000 1.151 81 P CA 0.620 63.698 63.100 -0.038 0.000 0.787 81 P CB 0.249 31.928 31.700 -0.034 0.000 0.788 82 T N 0.380 114.894 114.554 -0.067 0.000 2.971 82 T HA 0.268 4.609 4.350 -0.016 0.000 0.304 82 T C -0.480 174.126 174.700 -0.157 0.000 1.038 82 T CA -0.723 61.323 62.100 -0.091 0.000 1.007 82 T CB 0.942 69.763 68.868 -0.079 0.000 1.055 82 T HN -0.193 nan 8.240 nan 0.000 0.451 83 N N 2.161 120.722 118.700 -0.232 0.000 2.492 83 N HA 0.381 5.112 4.740 -0.016 0.000 0.262 83 N C -0.170 175.066 175.510 -0.456 0.000 1.202 83 N CA -0.218 52.530 53.050 -0.502 0.000 0.926 83 N CB 1.138 39.153 38.487 -0.787 0.000 1.078 83 N HN 0.554 nan 8.380 nan 0.000 0.454 84 V N -0.518 119.109 119.914 -0.479 0.000 2.709 84 V HA 0.523 4.633 4.120 -0.016 0.000 0.308 84 V C -0.515 175.452 176.094 -0.213 0.000 1.062 84 V CA -1.021 61.122 62.300 -0.261 0.000 0.901 84 V CB 1.935 33.671 31.823 -0.144 0.000 1.003 84 V HN 0.290 nan 8.190 nan 0.000 0.425 85 I N 4.591 125.097 120.570 -0.107 0.000 2.304 85 I HA 0.623 4.783 4.170 -0.016 0.000 0.291 85 I C 1.093 177.210 176.117 -0.000 0.000 1.018 85 I CA 0.385 61.680 61.300 -0.008 0.000 1.260 85 I CB 0.793 38.810 38.000 0.029 0.000 1.390 85 I HN 0.978 nan 8.210 nan 0.000 0.475 86 G N 5.798 114.611 108.800 0.021 0.000 2.537 86 G HA2 0.356 4.306 3.960 -0.016 0.000 0.297 86 G HA3 0.356 4.306 3.960 -0.016 0.000 0.297 86 G C 0.885 175.799 174.900 0.022 0.000 1.310 86 G CA -0.522 44.588 45.100 0.016 0.000 1.027 86 G HN 0.589 nan 8.290 nan 0.000 0.505 87 R N 0.085 120.595 120.500 0.018 0.000 2.152 87 R HA -0.132 4.198 4.340 -0.016 0.000 0.232 87 R C 2.430 178.743 176.300 0.021 0.000 1.117 87 R CA 1.388 57.498 56.100 0.017 0.000 0.981 87 R CB -0.167 30.142 30.300 0.014 0.000 0.870 87 R HN 0.710 nan 8.270 nan 0.000 0.451 88 N N 0.808 119.525 118.700 0.028 0.000 2.104 88 N HA -0.145 4.586 4.740 -0.016 0.000 0.190 88 N C 1.633 177.162 175.510 0.032 0.000 1.024 88 N CA 1.573 54.641 53.050 0.031 0.000 0.853 88 N CB -0.565 37.946 38.487 0.039 0.000 1.008 88 N HN 0.060 nan 8.380 nan 0.000 0.424 89 V N 1.102 121.040 119.914 0.040 0.000 2.446 89 V HA 0.006 4.116 4.120 -0.016 0.000 0.244 89 V C 2.678 178.789 176.094 0.029 0.000 1.039 89 V CA 1.099 63.425 62.300 0.042 0.000 1.045 89 V CB -0.444 31.418 31.823 0.065 0.000 0.681 89 V HN 0.186 nan 8.190 nan 0.000 0.459 90 M N 0.600 120.216 119.600 0.026 0.000 2.159 90 M HA -0.171 4.299 4.480 -0.016 0.000 0.263 90 M C 2.414 178.718 176.300 0.006 0.000 1.063 90 M CA 2.302 57.614 55.300 0.019 0.000 1.110 90 M CB -0.752 31.860 32.600 0.019 0.000 1.374 90 M HN 0.648 nan 8.290 nan 0.000 0.411 91 T N -1.518 113.039 114.554 0.006 0.000 2.759 91 T HA -0.201 4.139 4.350 -0.016 0.000 0.269 91 T C 1.629 176.319 174.700 -0.016 0.000 1.042 91 T CA 1.316 63.414 62.100 -0.003 0.000 1.140 91 T CB -0.522 68.347 68.868 0.002 0.000 0.864 91 T HN 0.495 nan 8.240 nan 0.000 0.455 92 Q N 0.733 120.525 119.800 -0.014 0.000 2.167 92 Q HA 0.150 4.480 4.340 -0.016 0.000 0.202 92 Q C 2.335 178.291 176.000 -0.073 0.000 0.970 92 Q CA 0.946 56.730 55.803 -0.032 0.000 0.855 92 Q CB -0.409 28.321 28.738 -0.012 0.000 0.911 92 Q HN 0.519 nan 8.270 nan 0.000 0.438 93 L N -0.330 120.861 121.223 -0.053 0.000 2.551 93 L HA 0.015 4.345 4.340 -0.016 0.000 0.228 93 L C 1.156 177.961 176.870 -0.109 0.000 1.153 93 L CA 0.520 55.307 54.840 -0.088 0.000 0.851 93 L CB -0.414 41.649 42.059 0.006 0.000 0.959 93 L HN 0.431 nan 8.230 nan 0.000 0.451 94 G N -0.406 108.351 108.800 -0.071 0.000 2.160 94 G HA2 -0.324 3.626 3.960 -0.016 0.000 0.251 94 G HA3 -0.324 3.626 3.960 -0.016 0.000 0.251 94 G C 0.266 175.154 174.900 -0.019 0.000 1.008 94 G CA 0.167 45.237 45.100 -0.051 0.000 0.724 94 G HN 0.368 nan 8.290 nan 0.000 0.514 95 C N 2.002 121.297 119.300 -0.007 0.000 2.585 95 C HA 0.755 5.205 4.460 -0.016 0.000 0.406 95 C C 1.202 176.201 174.990 0.015 0.000 1.312 95 C CA 0.731 59.757 59.018 0.012 0.000 1.924 95 C CB -0.507 27.245 27.740 0.020 0.000 2.578 95 C HN 0.991 nan 8.230 nan 0.000 0.580 96 T N 4.281 118.848 114.554 0.022 0.000 2.906 96 T HA 0.575 4.915 4.350 -0.016 0.000 0.295 96 T C -0.831 173.896 174.700 0.046 0.000 1.075 96 T CA -0.817 61.300 62.100 0.028 0.000 1.005 96 T CB 1.013 69.892 68.868 0.018 0.000 1.136 96 T HN 0.542 nan 8.240 nan 0.000 0.498 97 L N 2.420 123.683 121.223 0.067 0.000 2.260 97 L HA 0.479 4.810 4.340 -0.016 0.000 0.289 97 L C -0.457 176.510 176.870 0.162 0.000 1.057 97 L CA -0.675 54.236 54.840 0.117 0.000 0.811 97 L CB 0.482 42.623 42.059 0.137 0.000 1.184 97 L HN 0.683 nan 8.230 nan 0.000 0.429 98 N N 3.956 122.757 118.700 0.168 0.000 2.284 98 N HA 0.761 5.491 4.740 -0.016 0.000 0.300 98 N C -0.971 174.693 175.510 0.257 0.000 1.047 98 N CA -0.392 52.725 53.050 0.112 0.000 0.821 98 N CB 1.884 40.396 38.487 0.042 0.000 1.337 98 N HN 0.356 nan 8.380 nan 0.000 0.482 99 F N 0.000 119.948 119.950 -0.003 0.000 2.286 99 F HA 0.000 4.517 4.527 -0.016 0.000 0.279 99 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 99 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574