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 1k6c_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL TQIGCTLNF 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 0.000 177.303 177.300 0.006 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 0.503 120.311 119.800 0.013 0.000 2.321 2 Q HA 0.685 5.023 4.340 -0.002 0.000 0.270 2 Q C -1.244 174.766 176.000 0.017 0.000 1.032 2 Q CA -0.635 55.175 55.803 0.012 0.000 0.784 2 Q CB 1.298 30.048 28.738 0.020 0.000 1.264 2 Q HN 0.363 nan 8.270 nan 0.000 0.448 3 I N 3.593 124.168 120.570 0.007 0.000 2.378 3 I HA 0.305 4.474 4.170 -0.002 0.000 0.291 3 I C 0.450 176.567 176.117 -0.001 0.000 0.992 3 I CA -0.740 60.566 61.300 0.010 0.000 1.154 3 I CB 1.881 39.880 38.000 -0.002 0.000 1.315 3 I HN 0.673 nan 8.210 nan 0.000 0.448 4 T N 3.575 118.142 114.554 0.022 0.000 2.847 4 T HA 0.489 4.837 4.350 -0.002 0.000 0.279 4 T C 0.470 175.121 174.700 -0.082 0.000 0.984 4 T CA -0.663 61.419 62.100 -0.031 0.000 0.988 4 T CB 1.387 70.309 68.868 0.091 0.000 1.040 4 T HN 0.484 nan 8.240 nan 0.000 0.528 5 L N -0.050 121.018 121.223 -0.257 0.000 2.872 5 L HA 0.314 4.653 4.340 -0.002 0.000 0.245 5 L C 1.157 177.913 176.870 -0.190 0.000 1.211 5 L CA -0.572 54.142 54.840 -0.211 0.000 1.013 5 L CB -0.333 41.588 42.059 -0.231 0.000 1.326 5 L HN 0.770 nan 8.230 nan 0.000 0.525 6 W N 0.687 121.981 121.300 -0.011 0.000 2.374 6 W HA -0.066 4.592 4.660 -0.004 0.000 0.288 6 W C 1.320 177.832 176.519 -0.011 0.000 1.218 6 W CA 0.518 57.857 57.345 -0.011 0.000 1.245 6 W CB 0.208 29.664 29.460 -0.007 0.000 1.126 6 W HN -0.068 nan 8.180 nan 0.000 0.545 7 K N 0.189 120.708 120.400 0.199 0.000 2.350 7 K HA 0.356 4.675 4.320 -0.002 0.000 0.241 7 K C -0.159 176.472 176.600 0.052 0.000 0.994 7 K CA -1.120 55.233 56.287 0.111 0.000 0.839 7 K CB 1.455 34.017 32.500 0.103 0.000 1.244 7 K HN -0.231 nan 8.250 nan 0.000 0.443 8 R N 2.149 122.667 120.500 0.031 0.000 2.585 8 R HA 0.010 4.349 4.340 -0.002 0.000 0.275 8 R C -1.854 174.452 176.300 0.009 0.000 1.018 8 R CA -0.867 55.239 56.100 0.009 0.000 1.072 8 R CB -0.093 30.211 30.300 0.006 0.000 0.953 8 R HN 0.249 nan 8.270 nan 0.000 0.419 9 P HA 0.059 nan 4.420 nan 0.000 0.244 9 P C -0.678 176.620 177.300 -0.003 0.000 1.769 9 P CA 0.226 63.324 63.100 -0.004 0.000 1.102 9 P CB 0.138 31.827 31.700 -0.017 0.000 1.937 10 L N 3.357 124.583 121.223 0.004 0.000 2.350 10 L HA 0.529 4.867 4.340 -0.002 0.000 0.275 10 L C 0.881 177.753 176.870 0.004 0.000 1.099 10 L CA -0.818 54.023 54.840 0.002 0.000 0.808 10 L CB 1.563 43.625 42.059 0.005 0.000 1.149 10 L HN 0.138 nan 8.230 nan 0.000 0.442 11 V N -0.873 119.042 119.914 0.001 0.000 3.130 11 V HA 0.581 4.699 4.120 -0.002 0.000 0.310 11 V C -0.222 175.875 176.094 0.005 0.000 1.158 11 V CA -0.634 61.668 62.300 0.004 0.000 1.029 11 V CB 1.927 33.751 31.823 0.002 0.000 1.057 11 V HN 0.645 nan 8.190 nan 0.000 0.436 12 T N 4.408 118.968 114.554 0.010 0.000 2.806 12 T HA 0.710 5.059 4.350 -0.002 0.000 0.290 12 T C -0.044 174.662 174.700 0.011 0.000 0.966 12 T CA 0.076 62.181 62.100 0.008 0.000 1.060 12 T CB 0.514 69.388 68.868 0.010 0.000 0.927 12 T HN 0.976 nan 8.240 nan 0.000 0.485 13 I N 0.250 120.823 120.570 0.005 0.000 2.892 13 I HA 0.791 4.960 4.170 -0.002 0.000 0.306 13 I C -0.638 175.480 176.117 0.001 0.000 1.078 13 I CA -1.488 59.815 61.300 0.006 0.000 1.032 13 I CB 2.400 40.400 38.000 0.001 0.000 1.229 13 I HN 0.395 nan 8.210 nan 0.000 0.435 14 R N 4.725 125.226 120.500 0.002 0.000 2.439 14 R HA 0.767 5.106 4.340 -0.002 0.000 0.310 14 R C -1.779 174.516 176.300 -0.009 0.000 0.955 14 R CA -0.630 55.468 56.100 -0.004 0.000 0.853 14 R CB 1.846 32.146 30.300 -0.000 0.000 1.171 14 R HN 0.899 nan 8.270 nan 0.000 0.449 15 I N 2.648 123.207 120.570 -0.019 0.000 2.722 15 I HA 0.404 4.572 4.170 -0.002 0.000 0.295 15 I C 0.352 176.446 176.117 -0.038 0.000 1.161 15 I CA -0.038 61.244 61.300 -0.029 0.000 1.032 15 I CB 2.123 40.099 38.000 -0.041 0.000 1.244 15 I HN 0.856 nan 8.210 nan 0.000 0.421 16 G N 4.572 113.348 108.800 -0.040 0.000 2.283 16 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.280 16 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.280 16 G C 1.072 175.955 174.900 -0.028 0.000 1.029 16 G CA 0.666 45.740 45.100 -0.042 0.000 0.840 16 G HN 2.138 nan 8.290 nan 0.000 0.505 17 G N -2.028 106.760 108.800 -0.019 0.000 2.212 17 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.266 17 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.266 17 G C 0.345 175.236 174.900 -0.015 0.000 0.978 17 G CA 1.234 46.326 45.100 -0.014 0.000 0.632 17 G HN 1.131 nan 8.290 nan 0.000 0.537 18 Q N -0.339 119.449 119.800 -0.020 0.000 2.245 18 Q HA 0.694 5.032 4.340 -0.002 0.000 0.256 18 Q C 0.129 176.119 176.000 -0.016 0.000 0.942 18 Q CA -0.643 55.148 55.803 -0.019 0.000 0.896 18 Q CB 1.631 30.354 28.738 -0.025 0.000 1.272 18 Q HN 0.350 nan 8.270 nan 0.000 0.442 19 L N 2.570 123.786 121.223 -0.012 0.000 2.289 19 L HA 0.508 4.846 4.340 -0.002 0.000 0.285 19 L C -0.123 176.741 176.870 -0.010 0.000 1.049 19 L CA -0.236 54.598 54.840 -0.009 0.000 0.804 19 L CB 0.732 42.788 42.059 -0.005 0.000 1.195 19 L HN 0.467 nan 8.230 nan 0.000 0.428 20 K N 2.377 122.771 120.400 -0.010 0.000 2.495 20 K HA 0.484 4.803 4.320 -0.002 0.000 0.268 20 K C -1.253 175.342 176.600 -0.007 0.000 1.008 20 K CA -0.989 55.292 56.287 -0.011 0.000 0.882 20 K CB 2.597 35.087 32.500 -0.017 0.000 1.443 20 K HN 0.428 nan 8.250 nan 0.000 0.447 21 E N 0.893 121.089 120.200 -0.007 0.000 2.133 21 E HA 0.500 4.848 4.350 -0.002 0.000 0.274 21 E C -1.173 175.422 176.600 -0.008 0.000 0.930 21 E CA -0.568 55.829 56.400 -0.005 0.000 0.770 21 E CB 1.981 31.679 29.700 -0.003 0.000 1.104 21 E HN 0.600 nan 8.360 nan 0.000 0.403 22 A N 2.906 125.722 122.820 -0.007 0.000 2.430 22 A HA 0.586 4.905 4.320 -0.002 0.000 0.300 22 A C -1.237 176.341 177.584 -0.009 0.000 1.124 22 A CA -0.741 51.290 52.037 -0.010 0.000 0.766 22 A CB 1.223 20.217 19.000 -0.011 0.000 1.328 22 A HN 0.482 nan 8.150 nan 0.000 0.424 23 L N 0.967 122.183 121.223 -0.012 0.000 2.292 23 L HA 0.533 4.872 4.340 -0.002 0.000 0.284 23 L C -0.781 176.079 176.870 -0.017 0.000 1.065 23 L CA -0.178 54.654 54.840 -0.014 0.000 0.806 23 L CB 0.720 42.769 42.059 -0.016 0.000 1.175 23 L HN 0.558 nan 8.230 nan 0.000 0.431 24 L N 5.043 126.255 121.223 -0.019 0.000 2.295 24 L HA 0.300 4.639 4.340 -0.002 0.000 0.288 24 L C -0.494 176.360 176.870 -0.026 0.000 1.079 24 L CA -0.156 54.670 54.840 -0.023 0.000 0.830 24 L CB 0.384 42.428 42.059 -0.026 0.000 1.200 24 L HN 0.577 nan 8.230 nan 0.000 0.438 25 D N 1.990 122.375 120.400 -0.025 0.000 2.472 25 D HA 0.095 4.734 4.640 -0.002 0.000 0.234 25 D C 1.309 177.593 176.300 -0.027 0.000 1.088 25 D CA -0.350 53.634 54.000 -0.028 0.000 0.882 25 D CB 1.442 42.226 40.800 -0.027 0.000 1.037 25 D HN 0.571 nan 8.370 nan 0.000 0.520 26 T N -0.204 114.332 114.554 -0.029 0.000 2.977 26 T HA -0.030 4.318 4.350 -0.002 0.000 0.271 26 T C 1.703 176.388 174.700 -0.025 0.000 1.105 26 T CA 0.788 62.873 62.100 -0.025 0.000 1.116 26 T CB 0.044 68.897 68.868 -0.025 0.000 0.878 26 T HN 0.302 nan 8.240 nan 0.000 0.509 27 G N 0.681 109.462 108.800 -0.031 0.000 2.777 27 G HA2 0.482 4.441 3.960 -0.002 0.000 0.211 27 G HA3 0.482 4.441 3.960 -0.002 0.000 0.211 27 G C 0.512 175.393 174.900 -0.032 0.000 1.149 27 G CA 0.045 45.126 45.100 -0.033 0.000 0.785 27 G HN 0.819 nan 8.290 nan 0.000 0.536 28 A N 0.577 123.380 122.820 -0.029 0.000 2.274 28 A HA 0.507 4.826 4.320 -0.002 0.000 0.309 28 A C 0.715 178.288 177.584 -0.019 0.000 1.226 28 A CA -0.456 51.565 52.037 -0.028 0.000 0.853 28 A CB 0.712 19.696 19.000 -0.027 0.000 1.146 28 A HN 0.087 nan 8.150 nan 0.000 0.518 29 D N 0.995 121.384 120.400 -0.017 0.000 2.194 29 D HA -0.028 4.611 4.640 -0.002 0.000 0.204 29 D C -0.033 176.267 176.300 -0.001 0.000 0.964 29 D CA 1.291 55.287 54.000 -0.007 0.000 0.846 29 D CB 0.320 41.118 40.800 -0.004 0.000 0.962 29 D HN 0.619 nan 8.370 nan 0.000 0.490 30 D N -0.249 120.149 120.400 -0.002 0.000 2.467 30 D HA 0.271 4.910 4.640 -0.002 0.000 0.245 30 D C -0.309 175.992 176.300 0.002 0.000 1.038 30 D CA -0.313 53.691 54.000 0.007 0.000 1.038 30 D CB 1.617 42.425 40.800 0.014 0.000 1.278 30 D HN -0.281 nan 8.370 nan 0.000 0.564 31 T N 0.548 115.107 114.554 0.009 0.000 2.771 31 T HA 0.454 4.803 4.350 -0.002 0.000 0.281 31 T C -0.270 174.434 174.700 0.008 0.000 0.982 31 T CA -0.511 61.592 62.100 0.005 0.000 0.978 31 T CB 1.026 69.900 68.868 0.009 0.000 0.930 31 T HN 0.038 nan 8.240 nan 0.000 0.447 32 V N 5.521 125.433 119.914 -0.003 0.000 2.483 32 V HA 0.526 4.645 4.120 -0.002 0.000 0.297 32 V C -0.327 175.760 176.094 -0.013 0.000 1.027 32 V CA -0.851 61.447 62.300 -0.004 0.000 0.855 32 V CB 1.401 33.218 31.823 -0.010 0.000 0.995 32 V HN 0.726 nan 8.190 nan 0.000 0.424 33 L N 2.094 123.307 121.223 -0.016 0.000 2.322 33 L HA 0.660 4.998 4.340 -0.002 0.000 0.269 33 L C 0.194 177.045 176.870 -0.033 0.000 1.012 33 L CA -0.891 53.932 54.840 -0.028 0.000 0.815 33 L CB 1.854 43.889 42.059 -0.040 0.000 1.295 33 L HN 0.581 nan 8.230 nan 0.000 0.438 34 E N 1.101 121.280 120.200 -0.034 0.000 2.422 34 E HA -0.017 4.332 4.350 -0.002 0.000 0.260 34 E C -0.499 176.074 176.600 -0.046 0.000 1.108 34 E CA -0.125 56.254 56.400 -0.035 0.000 0.943 34 E CB 0.521 30.203 29.700 -0.030 0.000 0.961 34 E HN 0.220 nan 8.360 nan 0.000 0.443 35 E N 2.707 122.881 120.200 -0.044 0.000 2.652 35 E HA 0.006 4.355 4.350 -0.002 0.000 0.255 35 E C -0.099 176.466 176.600 -0.059 0.000 0.952 35 E CA 0.847 57.215 56.400 -0.053 0.000 0.947 35 E CB -0.210 29.462 29.700 -0.045 0.000 0.912 35 E HN 0.513 nan 8.360 nan 0.000 0.489 36 M N 0.946 120.499 119.600 -0.078 0.000 2.534 36 M HA 0.368 4.847 4.480 -0.002 0.000 0.280 36 M C -0.826 175.414 176.300 -0.100 0.000 1.217 36 M CA -0.785 54.465 55.300 -0.083 0.000 0.893 36 M CB 1.635 34.178 32.600 -0.096 0.000 1.730 36 M HN -0.107 nan 8.290 nan 0.000 0.483 37 N N 2.439 121.095 118.700 -0.072 0.000 3.124 37 N HA 0.297 5.036 4.740 -0.002 0.000 0.284 37 N C -1.274 174.195 175.510 -0.068 0.000 1.209 37 N CA -0.129 52.893 53.050 -0.047 0.000 1.149 37 N CB 0.142 38.625 38.487 -0.007 0.000 1.434 37 N HN 0.479 nan 8.380 nan 0.000 0.529 38 L N 2.796 123.907 121.223 -0.187 0.000 2.426 38 L HA 0.312 4.651 4.340 -0.002 0.000 0.271 38 L C -1.420 175.446 176.870 -0.007 0.000 1.169 38 L CA -1.410 53.276 54.840 -0.256 0.000 0.836 38 L CB -0.020 41.590 42.059 -0.750 0.000 1.112 38 L HN 0.266 nan 8.230 nan 0.000 0.465 39 P HA 0.565 nan 4.420 nan 0.000 0.278 39 P C -0.353 177.113 177.300 0.276 0.000 1.258 39 P CA -0.253 62.944 63.100 0.161 0.000 0.811 39 P CB 1.509 33.262 31.700 0.088 0.000 1.063 40 G N 0.499 109.463 108.800 0.273 0.000 2.497 40 G HA2 0.011 3.970 3.960 -0.002 0.000 0.686 40 G HA3 0.011 3.970 3.960 -0.002 0.000 0.686 40 G C -0.818 174.232 174.900 0.250 0.000 1.288 40 G CA -0.793 44.462 45.100 0.258 0.000 0.899 40 G HN 0.902 nan 8.290 nan 0.000 0.608 41 R N -0.305 120.242 120.500 0.078 0.000 2.531 41 R HA 0.776 5.115 4.340 -0.002 0.000 0.273 41 R C 0.272 176.473 176.300 -0.164 0.000 1.070 41 R CA -0.343 55.679 56.100 -0.130 0.000 1.112 41 R CB 1.084 31.288 30.300 -0.160 0.000 1.049 41 R HN 1.151 nan 8.270 nan 0.000 0.508 42 W N -0.167 120.950 121.300 -0.306 0.000 3.062 42 W HA 0.526 5.187 4.660 0.000 0.000 0.336 42 W C -1.547 174.822 176.519 -0.250 0.000 1.224 42 W CA -1.292 55.777 57.345 -0.460 0.000 1.159 42 W CB 0.946 29.816 29.460 -0.984 0.000 1.454 42 W HN 0.429 nan 8.180 nan 0.000 0.569 43 K N 1.409 121.902 120.400 0.155 0.000 2.270 43 K HA 0.465 4.783 4.320 -0.002 0.000 0.255 43 K C -2.579 174.211 176.600 0.316 0.000 0.936 43 K CA -1.715 54.644 56.287 0.120 0.000 0.809 43 K CB 2.344 34.866 32.500 0.038 0.000 1.131 43 K HN -0.093 nan 8.250 nan 0.000 0.427 44 P HA 0.126 nan 4.420 nan 0.000 0.271 44 P C -1.190 176.195 177.300 0.142 0.000 1.218 44 P CA -0.274 62.988 63.100 0.270 0.000 0.780 44 P CB 0.677 32.513 31.700 0.226 0.000 0.901 45 K N 1.898 122.365 120.400 0.111 0.000 2.568 45 K HA 0.534 4.853 4.320 -0.002 0.000 0.273 45 K C -1.524 175.135 176.600 0.098 0.000 0.951 45 K CA -0.684 55.658 56.287 0.092 0.000 0.854 45 K CB 1.283 33.836 32.500 0.089 0.000 1.424 45 K HN 0.283 nan 8.250 nan 0.000 0.427 46 M N 3.811 123.484 119.600 0.122 0.000 2.243 46 M HA 0.417 4.896 4.480 -0.002 0.000 0.324 46 M C -1.020 175.462 176.300 0.304 0.000 1.031 46 M CA -0.872 54.551 55.300 0.205 0.000 0.949 46 M CB 0.901 33.594 32.600 0.156 0.000 1.615 46 M HN 0.624 nan 8.290 nan 0.000 0.430 47 I N 1.744 122.470 120.570 0.262 0.000 2.608 47 I HA 0.775 4.944 4.170 -0.002 0.000 0.295 47 I C -0.225 175.739 176.117 -0.255 0.000 1.049 47 I CA -0.097 61.250 61.300 0.079 0.000 1.063 47 I CB 2.232 40.238 38.000 0.010 0.000 1.248 47 I HN 0.704 nan 8.210 nan 0.000 0.424 48 G N 4.292 112.633 108.800 -0.765 0.000 2.388 48 G HA2 0.696 4.655 3.960 -0.002 0.000 0.330 48 G HA3 0.696 4.655 3.960 -0.002 0.000 0.330 48 G C -0.556 174.012 174.900 -0.554 0.000 1.142 48 G CA -0.265 44.059 45.100 -1.293 0.000 0.908 48 G HN 0.940 nan 8.290 nan 0.000 0.473 49 G N 0.113 108.677 108.800 -0.394 0.000 3.251 49 G HA2 0.510 4.468 3.960 -0.002 0.000 0.248 49 G HA3 0.510 4.468 3.960 -0.002 0.000 0.248 49 G C -0.528 174.273 174.900 -0.165 0.000 1.320 49 G CA -0.901 44.072 45.100 -0.213 0.000 0.982 49 G HN 0.531 nan 8.290 nan 0.000 0.575 50 I N 1.482 121.991 120.570 -0.102 0.000 2.533 50 I HA 0.321 4.490 4.170 -0.002 0.000 0.284 50 I C 1.559 177.642 176.117 -0.057 0.000 1.109 50 I CA 1.919 63.177 61.300 -0.069 0.000 1.412 50 I CB 0.202 38.172 38.000 -0.050 0.000 1.396 50 I HN 1.111 nan 8.210 nan 0.000 0.543 51 G N 4.559 113.335 108.800 -0.039 0.000 2.308 51 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.221 51 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.221 51 G C 0.443 175.343 174.900 0.000 0.000 1.032 51 G CA 0.136 45.226 45.100 -0.017 0.000 0.623 51 G HN 1.398 nan 8.290 nan 0.000 0.506 52 G N -1.289 107.494 108.800 -0.029 0.000 2.351 52 G HA2 0.528 4.487 3.960 -0.002 0.000 0.279 52 G HA3 0.528 4.487 3.960 -0.002 0.000 0.279 52 G C -1.294 173.578 174.900 -0.048 0.000 1.297 52 G CA -0.194 44.931 45.100 0.041 0.000 0.886 52 G HN 0.844 nan 8.290 nan 0.000 0.493 53 F N 0.608 120.558 119.950 0.000 0.000 2.470 53 F HA 0.819 5.345 4.527 -0.002 0.000 0.329 53 F C 0.918 176.718 175.800 0.000 0.000 1.072 53 F CA -0.579 57.422 58.000 0.001 0.000 0.989 53 F CB 1.892 40.894 39.000 0.003 0.000 1.193 53 F HN 0.576 nan 8.300 nan 0.000 0.481 54 I N -0.764 119.909 120.570 0.172 0.000 2.828 54 I HA 0.564 4.733 4.170 -0.002 0.000 0.302 54 I C -1.204 174.976 176.117 0.105 0.000 1.101 54 I CA -1.194 60.165 61.300 0.099 0.000 1.031 54 I CB 2.231 40.253 38.000 0.037 0.000 1.231 54 I HN 0.427 nan 8.210 nan 0.000 0.427 55 K N 3.834 124.274 120.400 0.068 0.000 2.201 55 K HA 0.659 4.977 4.320 -0.002 0.000 0.278 55 K C -0.774 175.839 176.600 0.022 0.000 1.027 55 K CA -0.567 55.753 56.287 0.054 0.000 0.909 55 K CB 1.418 33.941 32.500 0.039 0.000 1.062 55 K HN 0.656 nan 8.250 nan 0.000 0.465 56 V N 0.729 120.657 119.914 0.024 0.000 3.102 56 V HA 0.626 4.744 4.120 -0.002 0.000 0.312 56 V C -1.052 175.024 176.094 -0.030 0.000 1.135 56 V CA -1.230 61.066 62.300 -0.008 0.000 1.022 56 V CB 1.903 33.737 31.823 0.018 0.000 1.056 56 V HN 0.752 nan 8.190 nan 0.000 0.436 57 R N 1.784 122.227 120.500 -0.095 0.000 2.295 57 R HA 0.467 4.805 4.340 -0.002 0.000 0.324 57 R C -0.625 175.679 176.300 0.007 0.000 0.968 57 R CA -0.426 55.564 56.100 -0.183 0.000 0.837 57 R CB 1.758 31.654 30.300 -0.674 0.000 1.133 57 R HN 0.897 nan 8.270 nan 0.000 0.450 58 Q N 3.659 123.500 119.800 0.067 0.000 2.296 58 Q HA 0.185 4.524 4.340 -0.002 0.000 0.257 58 Q C -1.409 174.633 176.000 0.070 0.000 0.942 58 Q CA -0.371 55.497 55.803 0.109 0.000 0.939 58 Q CB 0.698 29.495 28.738 0.099 0.000 1.198 58 Q HN 0.506 nan 8.270 nan 0.000 0.429 59 Y N 2.407 122.775 120.300 0.114 0.000 2.352 59 Y HA 0.330 4.878 4.550 -0.003 0.000 0.339 59 Y C -0.103 175.843 175.900 0.078 0.000 0.992 59 Y CA -0.751 57.422 58.100 0.120 0.000 1.100 59 Y CB 1.566 40.081 38.460 0.092 0.000 1.192 59 Y HN 0.595 nan 8.280 nan 0.000 0.458 60 D N 2.297 122.820 120.400 0.205 0.000 2.326 60 D HA 0.158 4.797 4.640 -0.002 0.000 0.251 60 D C -0.395 175.975 176.300 0.117 0.000 1.023 60 D CA -0.257 53.821 54.000 0.130 0.000 0.966 60 D CB 1.135 41.985 40.800 0.084 0.000 1.156 60 D HN 0.476 nan 8.370 nan 0.000 0.494 61 Q N 0.285 120.133 119.800 0.081 0.000 2.439 61 Q HA -0.170 4.168 4.340 -0.002 0.000 0.325 61 Q C -0.590 175.449 176.000 0.064 0.000 1.372 61 Q CA 0.691 56.532 55.803 0.063 0.000 0.909 61 Q CB -1.225 27.546 28.738 0.055 0.000 1.167 61 Q HN 0.391 nan 8.270 nan 0.000 0.418 62 I N 2.310 122.916 120.570 0.061 0.000 2.312 62 I HA 0.257 4.426 4.170 -0.002 0.000 0.290 62 I C -1.647 174.484 176.117 0.024 0.000 1.008 62 I CA -2.209 59.115 61.300 0.041 0.000 1.226 62 I CB 1.094 39.110 38.000 0.028 0.000 1.371 62 I HN -0.056 nan 8.210 nan 0.000 0.468 63 P HA 0.339 nan 4.420 nan 0.000 0.276 63 P C -0.624 176.680 177.300 0.007 0.000 1.235 63 P CA -0.123 62.985 63.100 0.014 0.000 0.772 63 P CB 2.011 33.719 31.700 0.013 0.000 0.871 64 I N 1.254 121.831 120.570 0.011 0.000 2.619 64 I HA 0.313 4.482 4.170 -0.002 0.000 0.292 64 I C -0.813 175.316 176.117 0.019 0.000 1.100 64 I CA -1.030 60.275 61.300 0.008 0.000 1.043 64 I CB 2.687 40.690 38.000 0.005 0.000 1.239 64 I HN 0.253 nan 8.210 nan 0.000 0.420 65 E N 7.537 127.748 120.200 0.018 0.000 2.133 65 E HA 0.476 4.824 4.350 -0.002 0.000 0.274 65 E C -1.349 175.274 176.600 0.038 0.000 0.930 65 E CA -0.672 55.747 56.400 0.032 0.000 0.770 65 E CB 1.390 31.103 29.700 0.022 0.000 1.104 65 E HN 0.505 nan 8.360 nan 0.000 0.403 66 I N 4.486 125.094 120.570 0.062 0.000 2.371 66 I HA 0.159 4.328 4.170 -0.002 0.000 0.282 66 I C -0.073 176.095 176.117 0.086 0.000 1.031 66 I CA -0.676 60.655 61.300 0.052 0.000 1.180 66 I CB 1.177 39.194 38.000 0.028 0.000 1.336 66 I HN 0.713 nan 8.210 nan 0.000 0.467 67 C N 5.990 125.331 119.300 0.068 0.000 4.056 67 C HA -0.164 4.295 4.460 -0.002 0.000 0.302 67 C C 1.574 176.659 174.990 0.158 0.000 1.356 67 C CA 0.623 59.694 59.018 0.088 0.000 2.074 67 C CB -2.292 25.489 27.740 0.069 0.000 1.328 67 C HN 1.317 nan 8.230 nan 0.000 0.684 68 G N 0.860 109.719 108.800 0.097 0.000 2.153 68 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.252 68 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.252 68 G C -0.115 174.772 174.900 -0.022 0.000 0.994 68 G CA 0.703 45.828 45.100 0.041 0.000 0.698 68 G HN 1.037 nan 8.290 nan 0.000 0.521 69 H N 0.287 119.358 119.070 0.002 0.000 2.646 69 H HA 0.286 4.841 4.556 -0.002 0.000 0.328 69 H C 0.233 175.562 175.328 0.002 0.000 0.998 69 H CA -0.725 55.325 56.048 0.002 0.000 1.225 69 H CB 1.164 30.928 29.762 0.003 0.000 1.457 69 H HN 0.231 nan 8.280 nan 0.000 0.505 70 K N 1.822 122.262 120.400 0.067 0.000 2.326 70 K HA 0.537 4.856 4.320 -0.002 0.000 0.275 70 K C -0.371 176.264 176.600 0.059 0.000 1.018 70 K CA -0.197 56.118 56.287 0.047 0.000 0.962 70 K CB 0.959 33.469 32.500 0.017 0.000 0.953 70 K HN 0.612 nan 8.250 nan 0.000 0.475 71 A N 2.848 125.694 122.820 0.043 0.000 2.604 71 A HA 0.668 4.987 4.320 -0.002 0.000 0.295 71 A C -1.689 175.912 177.584 0.028 0.000 1.067 71 A CA -0.739 51.320 52.037 0.037 0.000 0.683 71 A CB 1.267 20.290 19.000 0.038 0.000 1.281 71 A HN 0.723 nan 8.150 nan 0.000 0.407 72 I N 0.832 121.418 120.570 0.027 0.000 2.571 72 I HA 0.721 4.889 4.170 -0.002 0.000 0.289 72 I C -0.015 176.120 176.117 0.030 0.000 1.115 72 I CA 0.279 61.596 61.300 0.027 0.000 1.045 72 I CB 1.960 39.976 38.000 0.026 0.000 1.238 72 I HN 1.324 nan 8.210 nan 0.000 0.424 73 G N 3.857 112.678 108.800 0.035 0.000 2.494 73 G HA2 0.290 4.249 3.960 -0.002 0.000 0.308 73 G HA3 0.290 4.249 3.960 -0.002 0.000 0.308 73 G C -1.329 173.603 174.900 0.054 0.000 1.263 73 G CA -0.471 44.653 45.100 0.040 0.000 0.840 73 G HN 0.419 nan 8.290 nan 0.000 0.479 74 T N 0.603 115.191 114.554 0.057 0.000 2.884 74 T HA 0.512 4.861 4.350 -0.002 0.000 0.298 74 T C 0.171 174.915 174.700 0.073 0.000 0.998 74 T CA 0.247 62.393 62.100 0.077 0.000 1.124 74 T CB 0.996 69.905 68.868 0.068 0.000 0.931 74 T HN 1.479 nan 8.240 nan 0.000 0.531 75 V N 2.068 122.044 119.914 0.103 0.000 2.686 75 V HA 0.652 4.771 4.120 -0.002 0.000 0.306 75 V C -0.795 175.376 176.094 0.129 0.000 1.065 75 V CA -1.195 61.153 62.300 0.081 0.000 0.894 75 V CB 1.341 33.187 31.823 0.039 0.000 1.004 75 V HN 0.740 nan 8.190 nan 0.000 0.424 76 L N 4.496 125.771 121.223 0.086 0.000 2.307 76 L HA 0.756 5.095 4.340 -0.002 0.000 0.282 76 L C -0.502 176.406 176.870 0.063 0.000 1.051 76 L CA -0.822 54.073 54.840 0.091 0.000 0.804 76 L CB 1.814 43.906 42.059 0.055 0.000 1.197 76 L HN 0.529 nan 8.230 nan 0.000 0.431 77 V N 2.009 121.967 119.914 0.073 0.000 2.448 77 V HA 0.899 5.018 4.120 -0.002 0.000 0.295 77 V C 0.343 176.422 176.094 -0.025 0.000 1.025 77 V CA -0.265 62.043 62.300 0.013 0.000 0.859 77 V CB 1.401 33.231 31.823 0.013 0.000 0.988 77 V HN 0.988 nan 8.190 nan 0.000 0.431 78 G N 4.702 113.483 108.800 -0.031 0.000 2.606 78 G HA2 0.564 4.522 3.960 -0.002 0.000 0.300 78 G HA3 0.564 4.522 3.960 -0.002 0.000 0.300 78 G C -3.186 171.695 174.900 -0.030 0.000 1.360 78 G CA -0.837 44.242 45.100 -0.036 0.000 0.783 78 G HN 0.396 nan 8.290 nan 0.000 0.484 79 P HA 0.178 nan 4.420 nan 0.000 0.237 79 P C -0.108 177.182 177.300 -0.017 0.000 1.788 79 P CA 0.419 63.507 63.100 -0.020 0.000 1.061 79 P CB 0.131 31.822 31.700 -0.014 0.000 1.967 80 T N 2.707 117.249 114.554 -0.019 0.000 2.867 80 T HA 0.361 4.709 4.350 -0.002 0.000 0.282 80 T C -1.350 173.339 174.700 -0.019 0.000 1.000 80 T CA -2.514 59.574 62.100 -0.019 0.000 1.042 80 T CB 1.208 70.063 68.868 -0.021 0.000 0.973 80 T HN 0.044 nan 8.240 nan 0.000 0.465 81 P HA 0.057 nan 4.420 nan 0.000 0.220 81 P C 0.531 177.822 177.300 -0.016 0.000 1.148 81 P CA 0.813 63.904 63.100 -0.015 0.000 0.803 81 P CB 0.256 31.947 31.700 -0.015 0.000 0.782 82 T N -0.602 113.942 114.554 -0.018 0.000 2.883 82 T HA 0.295 4.643 4.350 -0.002 0.000 0.301 82 T C -0.904 173.785 174.700 -0.019 0.000 1.158 82 T CA -0.871 61.219 62.100 -0.017 0.000 1.007 82 T CB 0.850 69.708 68.868 -0.015 0.000 1.186 82 T HN -0.236 nan 8.240 nan 0.000 0.499 83 N N 1.994 120.683 118.700 -0.018 0.000 2.470 83 N HA 0.352 5.091 4.740 -0.002 0.000 0.268 83 N C -0.820 174.680 175.510 -0.017 0.000 1.136 83 N CA -0.034 53.004 53.050 -0.019 0.000 0.961 83 N CB 1.342 39.818 38.487 -0.019 0.000 1.067 83 N HN 0.373 nan 8.380 nan 0.000 0.468 84 V N 4.018 123.921 119.914 -0.017 0.000 2.444 84 V HA 0.330 4.448 4.120 -0.002 0.000 0.294 84 V C 0.091 176.176 176.094 -0.014 0.000 1.022 84 V CA -0.812 61.478 62.300 -0.017 0.000 0.850 84 V CB 1.717 33.528 31.823 -0.021 0.000 0.992 84 V HN 0.432 nan 8.190 nan 0.000 0.426 85 I N 4.710 125.271 120.570 -0.014 0.000 2.304 85 I HA 0.459 4.628 4.170 -0.002 0.000 0.291 85 I C 0.974 177.083 176.117 -0.013 0.000 1.018 85 I CA 0.373 61.666 61.300 -0.011 0.000 1.260 85 I CB 0.931 38.924 38.000 -0.012 0.000 1.390 85 I HN 0.692 nan 8.210 nan 0.000 0.475 86 G N 5.813 114.607 108.800 -0.009 0.000 2.537 86 G HA2 0.359 4.317 3.960 -0.002 0.000 0.297 86 G HA3 0.359 4.317 3.960 -0.002 0.000 0.297 86 G C 0.918 175.814 174.900 -0.007 0.000 1.310 86 G CA -0.513 44.581 45.100 -0.010 0.000 1.027 86 G HN 0.572 nan 8.290 nan 0.000 0.505 87 R N 0.126 120.622 120.500 -0.007 0.000 2.127 87 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 87 R C 2.473 178.774 176.300 0.000 0.000 1.134 87 R CA 1.516 57.613 56.100 -0.005 0.000 0.975 87 R CB -0.225 30.073 30.300 -0.004 0.000 0.865 87 R HN 0.718 nan 8.270 nan 0.000 0.447 88 N N 1.254 119.956 118.700 0.005 0.000 2.137 88 N HA -0.213 4.526 4.740 -0.002 0.000 0.190 88 N C 1.589 177.105 175.510 0.010 0.000 1.017 88 N CA 1.578 54.635 53.050 0.010 0.000 0.859 88 N CB -0.352 38.145 38.487 0.016 0.000 1.002 88 N HN 0.303 nan 8.380 nan 0.000 0.428 89 L N -0.218 121.009 121.223 0.007 0.000 2.357 89 L HA 0.194 4.532 4.340 -0.002 0.000 0.211 89 L C 2.466 179.335 176.870 -0.001 0.000 1.075 89 L CA 0.066 54.910 54.840 0.007 0.000 0.830 89 L CB -0.159 41.905 42.059 0.007 0.000 0.996 89 L HN 0.013 nan 8.230 nan 0.000 0.467 90 L N 0.021 121.239 121.223 -0.008 0.000 2.083 90 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 90 L C 2.807 179.667 176.870 -0.017 0.000 1.083 90 L CA 1.908 56.737 54.840 -0.019 0.000 0.752 90 L CB -1.064 40.983 42.059 -0.020 0.000 0.899 90 L HN 0.436 nan 8.230 nan 0.000 0.433 91 T N -3.189 111.361 114.554 -0.006 0.000 2.788 91 T HA -0.253 4.096 4.350 -0.002 0.000 0.268 91 T C 1.771 176.472 174.700 0.002 0.000 1.044 91 T CA 1.169 63.267 62.100 -0.002 0.000 1.139 91 T CB -0.352 68.518 68.868 0.003 0.000 0.867 91 T HN 0.391 nan 8.240 nan 0.000 0.454 92 Q N 1.048 120.852 119.800 0.007 0.000 2.170 92 Q HA 0.061 4.399 4.340 -0.002 0.000 0.203 92 Q C 2.133 178.148 176.000 0.025 0.000 0.976 92 Q CA 1.334 57.148 55.803 0.018 0.000 0.858 92 Q CB -0.448 28.304 28.738 0.023 0.000 0.907 92 Q HN 0.858 nan 8.270 nan 0.000 0.433 93 I N -3.648 116.924 120.570 0.004 0.000 3.864 93 I HA 0.403 4.571 4.170 -0.002 0.000 0.326 93 I C 0.588 176.673 176.117 -0.053 0.000 1.444 93 I CA 0.083 61.376 61.300 -0.011 0.000 1.195 93 I CB -0.322 37.624 38.000 -0.090 0.000 1.124 93 I HN 0.093 nan 8.210 nan 0.000 0.407 94 G N 1.741 110.530 108.800 -0.019 0.000 2.341 94 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.292 94 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.292 94 G C 0.254 175.130 174.900 -0.040 0.000 1.021 94 G CA 0.294 45.382 45.100 -0.019 0.000 0.905 94 G HN 0.684 nan 8.290 nan 0.000 0.508 95 C N 1.786 121.056 119.300 -0.050 0.000 2.576 95 C HA 0.782 5.241 4.460 -0.002 0.000 0.401 95 C C 1.222 176.196 174.990 -0.027 0.000 1.314 95 C CA 0.573 59.560 59.018 -0.052 0.000 1.855 95 C CB -0.528 27.178 27.740 -0.058 0.000 2.537 95 C HN 0.983 nan 8.230 nan 0.000 0.578 96 T N 4.321 118.863 114.554 -0.020 0.000 2.907 96 T HA 0.674 5.023 4.350 -0.002 0.000 0.290 96 T C -0.987 173.717 174.700 0.008 0.000 1.066 96 T CA -0.894 61.204 62.100 -0.004 0.000 1.012 96 T CB 1.407 70.272 68.868 -0.003 0.000 1.184 96 T HN 0.488 nan 8.240 nan 0.000 0.522 97 L N 1.951 123.193 121.223 0.031 0.000 2.313 97 L HA 0.649 4.988 4.340 -0.002 0.000 0.283 97 L C -1.219 175.718 176.870 0.112 0.000 1.013 97 L CA -0.461 54.419 54.840 0.067 0.000 0.816 97 L CB 1.081 43.188 42.059 0.080 0.000 1.236 97 L HN 0.818 nan 8.230 nan 0.000 0.419 98 N N 4.705 123.481 118.700 0.127 0.000 2.238 98 N HA 0.835 5.574 4.740 -0.002 0.000 0.302 98 N C -1.210 174.443 175.510 0.237 0.000 1.072 98 N CA -0.419 52.696 53.050 0.109 0.000 0.792 98 N CB 1.972 40.473 38.487 0.023 0.000 1.425 98 N HN 0.415 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.931 119.950 -0.032 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574