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 3gi6_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 Q N 0.629 120.442 119.800 0.021 0.000 2.331 2 Q HA 0.684 5.023 4.340 -0.002 0.000 0.267 2 Q C -1.160 174.852 176.000 0.021 0.000 1.006 2 Q CA -0.715 55.098 55.803 0.017 0.000 0.818 2 Q CB 1.295 30.045 28.738 0.021 0.000 1.276 2 Q HN 0.407 nan 8.270 nan 0.000 0.450 3 I N 4.002 124.579 120.570 0.011 0.000 2.355 3 I HA 0.255 4.424 4.170 -0.002 0.000 0.288 3 I C 0.436 176.553 176.117 0.001 0.000 0.999 3 I CA -0.647 60.661 61.300 0.014 0.000 1.163 3 I CB 1.711 39.714 38.000 0.005 0.000 1.316 3 I HN 0.695 nan 8.210 nan 0.000 0.454 4 T N 3.589 118.154 114.554 0.018 0.000 2.816 4 T HA 0.451 4.800 4.350 -0.002 0.000 0.282 4 T C 0.475 175.136 174.700 -0.064 0.000 0.993 4 T CA -0.557 61.519 62.100 -0.041 0.000 0.994 4 T CB 1.291 70.165 68.868 0.010 0.000 1.025 4 T HN 0.472 nan 8.240 nan 0.000 0.529 5 L N -0.238 120.863 121.223 -0.203 0.000 2.965 5 L HA 0.329 4.667 4.340 -0.002 0.000 0.254 5 L C 1.175 177.973 176.870 -0.119 0.000 1.220 5 L CA -0.571 54.179 54.840 -0.149 0.000 1.023 5 L CB -0.243 41.710 42.059 -0.176 0.000 1.355 5 L HN 0.772 nan 8.230 nan 0.000 0.545 6 W N 1.815 123.109 121.300 -0.010 0.000 2.374 6 W HA -0.128 4.531 4.660 -0.002 0.000 0.288 6 W C 1.389 177.902 176.519 -0.010 0.000 1.218 6 W CA 0.538 57.877 57.345 -0.010 0.000 1.245 6 W CB 0.163 29.619 29.460 -0.007 0.000 1.126 6 W HN 0.139 nan 8.180 nan 0.000 0.545 7 K N -0.260 120.267 120.400 0.211 0.000 2.378 7 K HA 0.559 4.878 4.320 -0.002 0.000 0.244 7 K C -0.386 176.251 176.600 0.062 0.000 1.039 7 K CA -1.053 55.304 56.287 0.116 0.000 0.863 7 K CB 0.942 33.501 32.500 0.099 0.000 1.326 7 K HN -0.274 nan 8.250 nan 0.000 0.460 8 R N 1.285 121.809 120.500 0.039 0.000 2.585 8 R HA 0.062 4.401 4.340 -0.002 0.000 0.275 8 R C -1.875 174.435 176.300 0.017 0.000 1.018 8 R CA -1.173 54.939 56.100 0.019 0.000 1.072 8 R CB -0.018 30.290 30.300 0.012 0.000 0.953 8 R HN 0.473 nan 8.270 nan 0.000 0.419 9 P HA 0.031 nan 4.420 nan 0.000 0.230 9 P C -0.715 176.587 177.300 0.004 0.000 1.791 9 P CA 0.246 63.348 63.100 0.004 0.000 1.020 9 P CB 0.057 31.752 31.700 -0.008 0.000 1.977 10 L N 2.352 123.580 121.223 0.009 0.000 2.326 10 L HA 0.447 4.786 4.340 -0.002 0.000 0.278 10 L C 0.882 177.758 176.870 0.010 0.000 1.092 10 L CA -0.659 54.185 54.840 0.007 0.000 0.810 10 L CB 1.396 43.460 42.059 0.009 0.000 1.153 10 L HN 0.093 nan 8.230 nan 0.000 0.439 11 V N -0.795 119.123 119.914 0.008 0.000 3.130 11 V HA 0.560 4.679 4.120 -0.002 0.000 0.310 11 V C -0.147 175.954 176.094 0.012 0.000 1.158 11 V CA -0.714 61.593 62.300 0.013 0.000 1.029 11 V CB 1.891 33.723 31.823 0.014 0.000 1.057 11 V HN 0.628 nan 8.190 nan 0.000 0.436 12 T N 4.407 118.970 114.554 0.016 0.000 2.794 12 T HA 0.632 4.981 4.350 -0.002 0.000 0.296 12 T C 0.050 174.760 174.700 0.016 0.000 0.949 12 T CA 0.251 62.359 62.100 0.013 0.000 1.101 12 T CB 0.184 69.060 68.868 0.013 0.000 0.905 12 T HN 0.937 nan 8.240 nan 0.000 0.516 13 I N 0.434 121.009 120.570 0.009 0.000 2.797 13 I HA 0.805 4.974 4.170 -0.002 0.000 0.307 13 I C -0.351 175.768 176.117 0.002 0.000 1.033 13 I CA -1.464 59.841 61.300 0.009 0.000 1.071 13 I CB 2.112 40.114 38.000 0.004 0.000 1.255 13 I HN 0.393 nan 8.210 nan 0.000 0.445 14 R N 4.550 125.052 120.500 0.002 0.000 2.532 14 R HA 0.681 5.020 4.340 -0.002 0.000 0.297 14 R C -1.783 174.512 176.300 -0.009 0.000 0.984 14 R CA -0.694 55.404 56.100 -0.004 0.000 0.884 14 R CB 1.982 32.282 30.300 -0.001 0.000 1.182 14 R HN 0.924 nan 8.270 nan 0.000 0.442 15 I N 5.477 126.035 120.570 -0.019 0.000 2.493 15 I HA 0.472 4.640 4.170 -0.002 0.000 0.279 15 I C 0.360 176.457 176.117 -0.033 0.000 1.045 15 I CA 0.406 61.688 61.300 -0.029 0.000 1.106 15 I CB 1.061 39.035 38.000 -0.043 0.000 1.216 15 I HN 0.939 nan 8.210 nan 0.000 0.459 16 G N 5.121 113.906 108.800 -0.026 0.000 2.583 16 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.292 16 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.292 16 G C 0.727 175.616 174.900 -0.019 0.000 1.203 16 G CA 0.168 45.255 45.100 -0.023 0.000 0.987 16 G HN 1.265 nan 8.290 nan 0.000 0.554 17 G N -0.061 108.727 108.800 -0.020 0.000 3.327 17 G HA2 0.445 4.404 3.960 -0.002 0.000 0.240 17 G HA3 0.445 4.404 3.960 -0.002 0.000 0.240 17 G C 0.366 175.255 174.900 -0.018 0.000 1.222 17 G CA 0.684 45.774 45.100 -0.016 0.000 0.871 17 G HN 0.542 nan 8.290 nan 0.000 0.525 18 Q N 0.620 120.407 119.800 -0.022 0.000 2.325 18 Q HA 0.363 4.702 4.340 -0.002 0.000 0.270 18 Q C -0.876 175.113 176.000 -0.018 0.000 1.020 18 Q CA -0.494 55.295 55.803 -0.023 0.000 0.785 18 Q CB 2.602 31.320 28.738 -0.032 0.000 1.259 18 Q HN 0.033 nan 8.270 nan 0.000 0.452 19 L N 1.885 123.099 121.223 -0.014 0.000 2.295 19 L HA 0.723 5.062 4.340 -0.002 0.000 0.285 19 L C 0.340 177.204 176.870 -0.010 0.000 1.035 19 L CA -0.164 54.670 54.840 -0.010 0.000 0.806 19 L CB 1.010 43.066 42.059 -0.006 0.000 1.214 19 L HN 0.664 nan 8.230 nan 0.000 0.426 20 K N 2.453 122.847 120.400 -0.009 0.000 2.533 20 K HA 0.668 4.987 4.320 -0.002 0.000 0.272 20 K C -0.661 175.936 176.600 -0.005 0.000 0.985 20 K CA -0.791 55.490 56.287 -0.009 0.000 0.876 20 K CB 1.788 34.279 32.500 -0.015 0.000 1.452 20 K HN 0.525 nan 8.250 nan 0.000 0.439 21 E N 0.225 120.422 120.200 -0.004 0.000 2.216 21 E HA 0.724 5.073 4.350 -0.002 0.000 0.279 21 E C -0.754 175.844 176.600 -0.004 0.000 0.997 21 E CA -0.619 55.780 56.400 -0.001 0.000 0.817 21 E CB 1.773 31.473 29.700 -0.000 0.000 1.096 21 E HN 0.885 nan 8.360 nan 0.000 0.393 22 A N 3.121 125.939 122.820 -0.002 0.000 2.515 22 A HA 0.544 4.863 4.320 -0.002 0.000 0.298 22 A C -0.878 176.703 177.584 -0.004 0.000 1.059 22 A CA -0.728 51.306 52.037 -0.004 0.000 0.698 22 A CB 0.932 19.929 19.000 -0.005 0.000 1.289 22 A HN 0.526 nan 8.150 nan 0.000 0.404 23 L N 1.965 123.184 121.223 -0.007 0.000 2.367 23 L HA 0.251 4.590 4.340 -0.002 0.000 0.275 23 L C -0.399 176.465 176.870 -0.011 0.000 1.129 23 L CA -0.223 54.612 54.840 -0.008 0.000 0.839 23 L CB 0.693 42.745 42.059 -0.011 0.000 1.133 23 L HN 0.579 nan 8.230 nan 0.000 0.453 24 L N 3.972 125.188 121.223 -0.012 0.000 2.407 24 L HA 0.159 4.498 4.340 -0.002 0.000 0.282 24 L C -0.204 176.655 176.870 -0.018 0.000 1.110 24 L CA 0.093 54.923 54.840 -0.017 0.000 0.863 24 L CB 0.110 42.157 42.059 -0.021 0.000 1.207 24 L HN 0.526 nan 8.230 nan 0.000 0.454 25 D N 1.891 122.280 120.400 -0.017 0.000 2.446 25 D HA 0.100 4.739 4.640 -0.002 0.000 0.251 25 D C 1.239 177.528 176.300 -0.018 0.000 1.137 25 D CA -0.378 53.611 54.000 -0.019 0.000 0.890 25 D CB 1.442 42.231 40.800 -0.019 0.000 1.071 25 D HN 0.557 nan 8.370 nan 0.000 0.528 26 T N -0.249 114.294 114.554 -0.019 0.000 3.007 26 T HA -0.007 4.342 4.350 -0.002 0.000 0.270 26 T C 1.685 176.376 174.700 -0.015 0.000 1.107 26 T CA 0.761 62.852 62.100 -0.014 0.000 1.118 26 T CB 0.031 68.892 68.868 -0.012 0.000 0.889 26 T HN 0.295 nan 8.240 nan 0.000 0.506 27 G N 0.568 109.356 108.800 -0.021 0.000 2.985 27 G HA2 0.495 4.454 3.960 -0.002 0.000 0.209 27 G HA3 0.495 4.454 3.960 -0.002 0.000 0.209 27 G C 0.422 175.308 174.900 -0.024 0.000 1.165 27 G CA 0.016 45.102 45.100 -0.023 0.000 0.776 27 G HN 0.814 nan 8.290 nan 0.000 0.541 28 A N 0.516 123.324 122.820 -0.020 0.000 2.258 28 A HA 0.524 4.843 4.320 -0.002 0.000 0.316 28 A C 0.703 178.281 177.584 -0.010 0.000 1.279 28 A CA -0.494 51.533 52.037 -0.018 0.000 0.876 28 A CB 0.813 19.803 19.000 -0.017 0.000 1.170 28 A HN 0.041 nan 8.150 nan 0.000 0.520 29 D N 1.070 121.466 120.400 -0.008 0.000 2.123 29 D HA -0.072 4.567 4.640 -0.002 0.000 0.196 29 D C -0.051 176.253 176.300 0.006 0.000 0.992 29 D CA 1.682 55.683 54.000 0.001 0.000 0.833 29 D CB 0.221 41.024 40.800 0.005 0.000 0.954 29 D HN 0.594 nan 8.370 nan 0.000 0.455 30 D N -0.874 119.531 120.400 0.007 0.000 2.374 30 D HA 0.267 4.906 4.640 -0.002 0.000 0.239 30 D C -0.419 175.888 176.300 0.012 0.000 0.991 30 D CA -0.367 53.642 54.000 0.015 0.000 0.960 30 D CB 1.514 42.329 40.800 0.024 0.000 1.284 30 D HN -0.281 nan 8.370 nan 0.000 0.512 31 T N 0.538 115.103 114.554 0.018 0.000 2.780 31 T HA 0.428 4.777 4.350 -0.002 0.000 0.294 31 T C -0.124 174.588 174.700 0.019 0.000 0.949 31 T CA -0.395 61.714 62.100 0.014 0.000 1.074 31 T CB 0.615 69.493 68.868 0.016 0.000 0.910 31 T HN 0.015 nan 8.240 nan 0.000 0.501 32 V N 5.692 125.611 119.914 0.009 0.000 2.443 32 V HA 0.489 4.608 4.120 -0.002 0.000 0.293 32 V C -0.260 175.834 176.094 -0.001 0.000 1.021 32 V CA -0.857 61.447 62.300 0.008 0.000 0.848 32 V CB 1.275 33.098 31.823 0.002 0.000 0.998 32 V HN 0.721 nan 8.190 nan 0.000 0.424 33 L N 2.960 124.181 121.223 -0.003 0.000 2.330 33 L HA 0.610 4.949 4.340 -0.002 0.000 0.271 33 L C 0.424 177.281 176.870 -0.023 0.000 1.013 33 L CA -0.823 54.007 54.840 -0.018 0.000 0.816 33 L CB 2.100 44.141 42.059 -0.031 0.000 1.287 33 L HN 0.585 nan 8.230 nan 0.000 0.435 34 E N 0.582 120.767 120.200 -0.026 0.000 2.422 34 E HA -0.017 4.332 4.350 -0.002 0.000 0.260 34 E C -0.414 176.162 176.600 -0.039 0.000 1.108 34 E CA -0.288 56.096 56.400 -0.028 0.000 0.943 34 E CB 0.497 30.182 29.700 -0.025 0.000 0.961 34 E HN 0.341 nan 8.360 nan 0.000 0.443 35 E N 2.499 122.676 120.200 -0.039 0.000 2.652 35 E HA -0.062 4.287 4.350 -0.002 0.000 0.255 35 E C -0.842 175.722 176.600 -0.060 0.000 0.952 35 E CA 0.868 57.238 56.400 -0.050 0.000 0.947 35 E CB 0.011 29.685 29.700 -0.043 0.000 0.912 35 E HN 0.416 nan 8.360 nan 0.000 0.489 36 M N 2.510 122.060 119.600 -0.083 0.000 2.471 36 M HA 0.403 4.882 4.480 -0.002 0.000 0.284 36 M C -1.026 175.199 176.300 -0.125 0.000 1.203 36 M CA -1.002 54.240 55.300 -0.096 0.000 0.915 36 M CB 1.585 34.122 32.600 -0.106 0.000 1.734 36 M HN 0.140 nan 8.290 nan 0.000 0.485 37 N N 2.715 121.356 118.700 -0.098 0.000 3.034 37 N HA 0.446 5.185 4.740 -0.002 0.000 0.265 37 N C -1.452 173.996 175.510 -0.104 0.000 1.166 37 N CA -0.177 52.825 53.050 -0.081 0.000 1.081 37 N CB -0.009 38.456 38.487 -0.036 0.000 1.378 37 N HN 0.711 nan 8.380 nan 0.000 0.520 38 L N 2.332 123.416 121.223 -0.232 0.000 2.439 38 L HA 0.390 4.729 4.340 -0.002 0.000 0.269 38 L C -1.424 175.407 176.870 -0.064 0.000 1.179 38 L CA -1.580 53.086 54.840 -0.290 0.000 0.828 38 L CB 0.270 41.875 42.059 -0.757 0.000 1.106 38 L HN 0.320 nan 8.230 nan 0.000 0.467 39 P HA 0.368 nan 4.420 nan 0.000 0.274 39 P C 0.008 177.449 177.300 0.235 0.000 1.237 39 P CA 0.112 63.281 63.100 0.115 0.000 0.793 39 P CB 1.128 32.867 31.700 0.065 0.000 0.977 40 G N -1.543 107.411 108.800 0.256 0.000 2.592 40 G HA2 0.312 4.271 3.960 -0.002 0.000 0.684 40 G HA3 0.312 4.271 3.960 -0.002 0.000 0.684 40 G C -0.469 174.614 174.900 0.304 0.000 1.291 40 G CA -0.283 44.967 45.100 0.252 0.000 0.891 40 G HN 0.663 nan 8.290 nan 0.000 0.544 41 K N -0.259 120.238 120.400 0.161 0.000 2.258 41 K HA 0.704 5.023 4.320 -0.002 0.000 0.264 41 K C 0.459 177.058 176.600 -0.001 0.000 1.007 41 K CA 0.883 57.176 56.287 0.011 0.000 0.941 41 K CB 0.520 32.986 32.500 -0.057 0.000 0.966 41 K HN 1.969 nan 8.250 nan 0.000 0.480 42 W N -2.631 118.503 121.300 -0.276 0.000 3.025 42 W HA 0.729 5.389 4.660 -0.001 0.000 0.343 42 W C -0.588 175.778 176.519 -0.255 0.000 1.246 42 W CA -0.552 56.512 57.345 -0.468 0.000 1.178 42 W CB 0.472 29.320 29.460 -1.021 0.000 1.463 42 W HN 0.895 nan 8.180 nan 0.000 0.578 43 K N 1.699 122.147 120.400 0.080 0.000 2.422 43 K HA 0.714 5.032 4.320 -0.002 0.000 0.251 43 K C -3.048 173.717 176.600 0.275 0.000 0.933 43 K CA -1.556 54.744 56.287 0.021 0.000 0.798 43 K CB 1.391 33.875 32.500 -0.026 0.000 1.238 43 K HN 0.335 nan 8.250 nan 0.000 0.428 44 P HA 0.404 nan 4.420 nan 0.000 0.275 44 P C -1.015 176.367 177.300 0.136 0.000 1.228 44 P CA -0.197 63.062 63.100 0.266 0.000 0.786 44 P CB 1.009 32.851 31.700 0.236 0.000 0.927 45 K N 1.768 122.240 120.400 0.119 0.000 2.551 45 K HA 0.570 4.889 4.320 -0.002 0.000 0.269 45 K C -1.379 175.283 176.600 0.103 0.000 0.949 45 K CA -0.725 55.619 56.287 0.095 0.000 0.849 45 K CB 1.739 34.294 32.500 0.092 0.000 1.411 45 K HN 0.374 nan 8.250 nan 0.000 0.432 46 M N 4.854 124.526 119.600 0.120 0.000 2.253 46 M HA 0.461 4.940 4.480 -0.002 0.000 0.314 46 M C -0.580 175.911 176.300 0.318 0.000 1.019 46 M CA -0.927 54.490 55.300 0.195 0.000 0.932 46 M CB 1.582 34.262 32.600 0.134 0.000 1.606 46 M HN 0.531 nan 8.290 nan 0.000 0.430 47 I N -0.513 120.228 120.570 0.287 0.000 2.646 47 I HA 1.016 5.185 4.170 -0.002 0.000 0.299 47 I C -0.236 175.769 176.117 -0.186 0.000 1.036 47 I CA -0.751 60.628 61.300 0.131 0.000 1.074 47 I CB 2.084 40.105 38.000 0.034 0.000 1.258 47 I HN 0.661 nan 8.210 nan 0.000 0.430 48 G N 2.399 110.801 108.800 -0.663 0.000 2.452 48 G HA2 0.771 4.730 3.960 -0.002 0.000 0.324 48 G HA3 0.771 4.730 3.960 -0.002 0.000 0.324 48 G C -0.656 173.889 174.900 -0.593 0.000 1.214 48 G CA -0.543 43.732 45.100 -1.375 0.000 0.947 48 G HN 1.110 nan 8.290 nan 0.000 0.478 49 G N -0.160 108.370 108.800 -0.450 0.000 2.846 49 G HA2 0.486 4.445 3.960 -0.002 0.000 0.299 49 G HA3 0.486 4.445 3.960 -0.002 0.000 0.299 49 G C -0.663 174.136 174.900 -0.169 0.000 1.242 49 G CA -0.993 43.966 45.100 -0.234 0.000 0.800 49 G HN 0.710 nan 8.290 nan 0.000 0.538 50 I N 1.693 122.201 120.570 -0.103 0.000 2.741 50 I HA 0.266 4.435 4.170 -0.002 0.000 0.288 50 I C 1.599 177.683 176.117 -0.056 0.000 1.192 50 I CA 2.054 63.315 61.300 -0.066 0.000 1.426 50 I CB 0.656 38.628 38.000 -0.046 0.000 1.367 50 I HN 1.157 nan 8.210 nan 0.000 0.563 51 G N 3.635 112.414 108.800 -0.034 0.000 2.241 51 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.244 51 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.244 51 G C 0.532 175.436 174.900 0.006 0.000 0.998 51 G CA -0.128 44.965 45.100 -0.012 0.000 0.621 51 G HN 1.541 nan 8.290 nan 0.000 0.519 52 G N -1.313 107.474 108.800 -0.023 0.000 2.255 52 G HA2 0.417 4.376 3.960 -0.002 0.000 0.216 52 G HA3 0.417 4.376 3.960 -0.002 0.000 0.216 52 G C -0.676 174.188 174.900 -0.061 0.000 1.307 52 G CA -0.114 45.018 45.100 0.053 0.000 1.162 52 G HN 1.048 nan 8.290 nan 0.000 0.494 53 F N 0.946 120.899 119.950 0.004 0.000 2.507 53 F HA 0.822 5.349 4.527 -0.002 0.000 0.327 53 F C 0.927 176.730 175.800 0.005 0.000 1.068 53 F CA -0.438 57.566 58.000 0.006 0.000 0.965 53 F CB 1.861 40.865 39.000 0.008 0.000 1.192 53 F HN 0.631 nan 8.300 nan 0.000 0.476 54 I N -1.327 119.345 120.570 0.170 0.000 2.785 54 I HA 0.833 5.002 4.170 -0.002 0.000 0.302 54 I C -0.614 175.575 176.117 0.120 0.000 1.069 54 I CA -1.226 60.140 61.300 0.110 0.000 1.045 54 I CB 1.476 39.505 38.000 0.047 0.000 1.236 54 I HN 0.511 nan 8.210 nan 0.000 0.429 55 K N 4.113 124.562 120.400 0.082 0.000 2.234 55 K HA 0.738 5.057 4.320 -0.002 0.000 0.282 55 K C -0.503 176.122 176.600 0.043 0.000 1.039 55 K CA -0.074 56.254 56.287 0.069 0.000 0.928 55 K CB 0.894 33.425 32.500 0.052 0.000 1.039 55 K HN 1.021 nan 8.250 nan 0.000 0.470 56 V N -1.401 118.543 119.914 0.049 0.000 3.102 56 V HA 0.745 4.864 4.120 -0.002 0.000 0.312 56 V C -0.546 175.558 176.094 0.016 0.000 1.135 56 V CA -1.431 60.884 62.300 0.025 0.000 1.022 56 V CB 2.078 33.928 31.823 0.044 0.000 1.056 56 V HN 0.816 nan 8.190 nan 0.000 0.436 57 R N 1.724 122.202 120.500 -0.036 0.000 2.295 57 R HA 0.455 4.794 4.340 -0.002 0.000 0.324 57 R C -0.692 175.630 176.300 0.037 0.000 0.968 57 R CA -0.431 55.613 56.100 -0.093 0.000 0.837 57 R CB 1.843 31.811 30.300 -0.553 0.000 1.133 57 R HN 0.895 nan 8.270 nan 0.000 0.450 58 Q N 3.623 123.467 119.800 0.073 0.000 2.322 58 Q HA 0.174 4.513 4.340 -0.002 0.000 0.256 58 Q C -1.362 174.650 176.000 0.020 0.000 0.960 58 Q CA -0.289 55.570 55.803 0.094 0.000 0.934 58 Q CB 0.592 29.383 28.738 0.088 0.000 1.200 58 Q HN 0.483 nan 8.270 nan 0.000 0.435 59 Y N 2.246 122.621 120.300 0.124 0.000 2.360 59 Y HA 0.330 4.880 4.550 -0.001 0.000 0.337 59 Y C -0.123 175.825 175.900 0.080 0.000 1.039 59 Y CA -0.736 57.438 58.100 0.123 0.000 1.109 59 Y CB 1.511 40.024 38.460 0.089 0.000 1.201 59 Y HN 0.576 nan 8.280 nan 0.000 0.458 60 D N 2.202 122.727 120.400 0.208 0.000 2.228 60 D HA 0.180 4.819 4.640 -0.002 0.000 0.247 60 D C -0.371 175.999 176.300 0.116 0.000 0.995 60 D CA -0.292 53.786 54.000 0.130 0.000 0.903 60 D CB 1.365 42.215 40.800 0.084 0.000 1.205 60 D HN 0.464 nan 8.370 nan 0.000 0.459 61 Q N 0.292 120.141 119.800 0.082 0.000 2.451 61 Q HA -0.162 4.177 4.340 -0.002 0.000 0.305 61 Q C -0.608 175.430 176.000 0.062 0.000 1.345 61 Q CA 0.631 56.471 55.803 0.063 0.000 0.854 61 Q CB -1.087 27.684 28.738 0.054 0.000 1.162 61 Q HN 0.429 nan 8.270 nan 0.000 0.440 62 I N 1.776 122.383 120.570 0.062 0.000 2.325 62 I HA 0.251 4.420 4.170 -0.002 0.000 0.291 62 I C -1.806 174.325 176.117 0.024 0.000 1.019 62 I CA -2.235 59.088 61.300 0.040 0.000 1.302 62 I CB 0.844 38.860 38.000 0.027 0.000 1.401 62 I HN -0.110 nan 8.210 nan 0.000 0.485 63 P HA 0.335 nan 4.420 nan 0.000 0.276 63 P C -0.486 176.817 177.300 0.006 0.000 1.230 63 P CA -0.202 62.907 63.100 0.014 0.000 0.776 63 P CB 1.509 33.216 31.700 0.012 0.000 0.888 64 I N 0.732 121.309 120.570 0.011 0.000 2.656 64 I HA 0.408 4.577 4.170 -0.002 0.000 0.292 64 I C -0.766 175.362 176.117 0.019 0.000 1.144 64 I CA -0.814 60.491 61.300 0.009 0.000 1.038 64 I CB 2.078 40.081 38.000 0.005 0.000 1.244 64 I HN 0.365 nan 8.210 nan 0.000 0.420 65 E N 7.581 127.792 120.200 0.019 0.000 2.156 65 E HA 0.643 4.992 4.350 -0.002 0.000 0.279 65 E C -1.206 175.418 176.600 0.040 0.000 0.965 65 E CA -0.425 55.994 56.400 0.031 0.000 0.789 65 E CB 1.575 31.287 29.700 0.020 0.000 1.098 65 E HN 0.546 nan 8.360 nan 0.000 0.397 66 I N 1.494 122.105 120.570 0.069 0.000 2.420 66 I HA 0.244 4.413 4.170 -0.002 0.000 0.282 66 I C 0.046 176.240 176.117 0.129 0.000 1.019 66 I CA -0.725 60.616 61.300 0.067 0.000 1.130 66 I CB 1.401 39.424 38.000 0.039 0.000 1.262 66 I HN 0.806 nan 8.210 nan 0.000 0.454 67 C N 5.562 124.924 119.300 0.103 0.000 4.268 67 C HA -0.177 4.282 4.460 -0.002 0.000 0.299 67 C C 1.657 176.750 174.990 0.171 0.000 1.429 67 C CA 0.864 59.965 59.018 0.137 0.000 2.018 67 C CB -2.343 25.488 27.740 0.151 0.000 1.277 67 C HN 1.301 nan 8.230 nan 0.000 0.767 68 G N -0.702 108.146 108.800 0.079 0.000 2.155 68 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.257 68 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.257 68 G C -0.296 174.540 174.900 -0.106 0.000 0.983 68 G CA 0.836 45.925 45.100 -0.018 0.000 0.676 68 G HN 0.921 nan 8.290 nan 0.000 0.528 69 H N 0.320 119.392 119.070 0.002 0.000 2.458 69 H HA 0.574 5.129 4.556 -0.002 0.000 0.330 69 H C 0.488 175.818 175.328 0.002 0.000 1.111 69 H CA -0.324 55.725 56.048 0.003 0.000 1.245 69 H CB 0.978 30.742 29.762 0.003 0.000 1.456 69 H HN 0.212 nan 8.280 nan 0.000 0.488 70 K N 1.878 122.335 120.400 0.095 0.000 2.249 70 K HA 0.653 4.972 4.320 -0.002 0.000 0.280 70 K C -0.548 176.089 176.600 0.063 0.000 1.033 70 K CA -0.491 55.831 56.287 0.058 0.000 0.946 70 K CB 1.163 33.681 32.500 0.030 0.000 1.005 70 K HN 0.654 nan 8.250 nan 0.000 0.469 71 A N 3.180 126.027 122.820 0.045 0.000 2.556 71 A HA 0.798 5.116 4.320 -0.002 0.000 0.294 71 A C -1.481 176.120 177.584 0.028 0.000 1.091 71 A CA -0.801 51.258 52.037 0.036 0.000 0.704 71 A CB 1.309 20.329 19.000 0.033 0.000 1.300 71 A HN 0.782 nan 8.150 nan 0.000 0.406 72 I N 0.327 120.913 120.570 0.027 0.000 2.649 72 I HA 0.681 4.850 4.170 -0.002 0.000 0.289 72 I C -0.193 175.942 176.117 0.030 0.000 1.222 72 I CA 0.441 61.757 61.300 0.027 0.000 1.046 72 I CB 1.812 39.828 38.000 0.026 0.000 1.272 72 I HN 1.376 nan 8.210 nan 0.000 0.425 73 G N 3.727 112.548 108.800 0.036 0.000 2.348 73 G HA2 0.264 4.223 3.960 -0.002 0.000 0.296 73 G HA3 0.264 4.223 3.960 -0.002 0.000 0.296 73 G C -1.316 173.617 174.900 0.056 0.000 1.258 73 G CA -0.528 44.597 45.100 0.041 0.000 0.868 73 G HN 0.451 nan 8.290 nan 0.000 0.488 74 T N 0.348 114.937 114.554 0.058 0.000 2.851 74 T HA 0.518 4.867 4.350 -0.002 0.000 0.298 74 T C -0.223 174.524 174.700 0.078 0.000 0.977 74 T CA 0.093 62.240 62.100 0.078 0.000 1.126 74 T CB 1.234 70.143 68.868 0.069 0.000 0.916 74 T HN 0.588 nan 8.240 nan 0.000 0.529 75 V N 4.955 124.936 119.914 0.112 0.000 2.588 75 V HA 0.436 4.555 4.120 -0.002 0.000 0.304 75 V C -0.359 175.824 176.094 0.149 0.000 1.042 75 V CA -0.904 61.454 62.300 0.096 0.000 0.877 75 V CB 1.846 33.702 31.823 0.056 0.000 0.996 75 V HN 0.710 nan 8.190 nan 0.000 0.425 76 L N 5.098 126.382 121.223 0.102 0.000 2.272 76 L HA 0.631 4.970 4.340 -0.002 0.000 0.289 76 L C -0.639 176.279 176.870 0.080 0.000 1.032 76 L CA -0.698 54.206 54.840 0.106 0.000 0.810 76 L CB 1.678 43.778 42.059 0.069 0.000 1.205 76 L HN 0.333 nan 8.230 nan 0.000 0.422 77 V N 2.630 122.605 119.914 0.103 0.000 2.417 77 V HA 0.919 5.038 4.120 -0.002 0.000 0.291 77 V C 0.453 176.548 176.094 0.002 0.000 1.024 77 V CA -0.215 62.108 62.300 0.040 0.000 0.861 77 V CB 1.322 33.170 31.823 0.041 0.000 0.985 77 V HN 0.989 nan 8.190 nan 0.000 0.436 78 G N 5.161 113.953 108.800 -0.013 0.000 2.430 78 G HA2 0.472 4.431 3.960 -0.002 0.000 0.300 78 G HA3 0.472 4.431 3.960 -0.002 0.000 0.300 78 G C -3.179 171.711 174.900 -0.017 0.000 1.330 78 G CA -0.616 44.473 45.100 -0.019 0.000 0.813 78 G HN 0.386 nan 8.290 nan 0.000 0.487 79 P HA 0.197 nan 4.420 nan 0.000 0.226 79 P C 0.133 177.429 177.300 -0.007 0.000 1.783 79 P CA 0.287 63.381 63.100 -0.010 0.000 0.980 79 P CB 0.006 31.703 31.700 -0.005 0.000 1.967 80 T N 1.738 116.285 114.554 -0.011 0.000 2.882 80 T HA 0.340 4.689 4.350 -0.002 0.000 0.287 80 T C -1.526 173.166 174.700 -0.012 0.000 0.992 80 T CA -2.243 59.850 62.100 -0.012 0.000 1.076 80 T CB 0.901 69.762 68.868 -0.013 0.000 0.961 80 T HN -0.019 nan 8.240 nan 0.000 0.490 81 P HA 0.097 nan 4.420 nan 0.000 0.225 81 P C 0.031 177.324 177.300 -0.011 0.000 1.156 81 P CA 0.483 63.577 63.100 -0.011 0.000 0.787 81 P CB -0.112 31.582 31.700 -0.010 0.000 0.802 82 V N -3.923 115.984 119.914 -0.013 0.000 2.841 82 V HA 0.530 4.649 4.120 -0.002 0.000 0.310 82 V C -0.700 175.386 176.094 -0.013 0.000 1.090 82 V CA -1.365 60.928 62.300 -0.012 0.000 0.930 82 V CB 1.920 33.736 31.823 -0.011 0.000 1.014 82 V HN -0.222 nan 8.190 nan 0.000 0.425 83 N N 3.007 121.700 118.700 -0.012 0.000 2.497 83 N HA 0.511 5.250 4.740 -0.002 0.000 0.271 83 N C -0.819 174.684 175.510 -0.011 0.000 1.142 83 N CA 0.183 53.226 53.050 -0.012 0.000 0.965 83 N CB 1.565 40.045 38.487 -0.013 0.000 1.077 83 N HN 0.736 nan 8.380 nan 0.000 0.462 84 I N 3.443 124.007 120.570 -0.010 0.000 2.410 84 I HA 0.248 4.417 4.170 -0.002 0.000 0.286 84 I C -0.235 175.878 176.117 -0.007 0.000 1.009 84 I CA -0.687 60.607 61.300 -0.010 0.000 1.111 84 I CB 1.508 39.501 38.000 -0.012 0.000 1.262 84 I HN 0.179 nan 8.210 nan 0.000 0.443 85 I N 5.863 126.429 120.570 -0.008 0.000 2.322 85 I HA 0.305 4.474 4.170 -0.002 0.000 0.292 85 I C 0.972 177.084 176.117 -0.007 0.000 1.060 85 I CA 0.151 61.447 61.300 -0.006 0.000 1.309 85 I CB 0.330 38.325 38.000 -0.008 0.000 1.415 85 I HN 0.584 nan 8.210 nan 0.000 0.492 86 G N 5.815 114.613 108.800 -0.003 0.000 2.535 86 G HA2 0.371 4.329 3.960 -0.002 0.000 0.303 86 G HA3 0.371 4.329 3.960 -0.002 0.000 0.303 86 G C 0.904 175.802 174.900 -0.003 0.000 1.237 86 G CA -0.549 44.549 45.100 -0.003 0.000 0.986 86 G HN 0.566 nan 8.290 nan 0.000 0.494 87 R N 0.112 120.611 120.500 -0.002 0.000 2.120 87 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 87 R C 2.422 178.723 176.300 0.002 0.000 1.123 87 R CA 1.402 57.501 56.100 -0.002 0.000 0.975 87 R CB -0.166 30.133 30.300 -0.001 0.000 0.866 87 R HN 0.718 nan 8.270 nan 0.000 0.446 88 N N 1.253 119.957 118.700 0.007 0.000 2.205 88 N HA -0.204 4.535 4.740 -0.002 0.000 0.186 88 N C 1.483 176.999 175.510 0.010 0.000 1.015 88 N CA 1.515 54.572 53.050 0.011 0.000 0.862 88 N CB -0.224 38.274 38.487 0.018 0.000 0.986 88 N HN 0.314 nan 8.380 nan 0.000 0.429 89 L N -0.368 120.859 121.223 0.007 0.000 2.470 89 L HA 0.232 4.571 4.340 -0.002 0.000 0.219 89 L C 2.430 179.296 176.870 -0.006 0.000 1.071 89 L CA -0.054 54.789 54.840 0.005 0.000 0.850 89 L CB -0.124 41.940 42.059 0.008 0.000 1.040 89 L HN -0.028 nan 8.230 nan 0.000 0.475 90 L N 0.409 121.625 121.223 -0.012 0.000 2.042 90 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 90 L C 2.854 179.708 176.870 -0.027 0.000 1.076 90 L CA 2.105 56.929 54.840 -0.025 0.000 0.749 90 L CB -0.983 41.062 42.059 -0.022 0.000 0.893 90 L HN 0.460 nan 8.230 nan 0.000 0.432 91 T N -3.288 111.258 114.554 -0.014 0.000 2.788 91 T HA -0.251 4.098 4.350 -0.002 0.000 0.268 91 T C 1.735 176.430 174.700 -0.008 0.000 1.044 91 T CA 1.165 63.259 62.100 -0.011 0.000 1.139 91 T CB -0.346 68.520 68.868 -0.003 0.000 0.867 91 T HN 0.406 nan 8.240 nan 0.000 0.454 92 Q N 0.956 120.755 119.800 -0.002 0.000 2.224 92 Q HA 0.106 4.445 4.340 -0.002 0.000 0.203 92 Q C 2.317 178.324 176.000 0.011 0.000 0.970 92 Q CA 1.303 57.111 55.803 0.009 0.000 0.865 92 Q CB -0.434 28.314 28.738 0.017 0.000 0.922 92 Q HN 0.862 nan 8.270 nan 0.000 0.445 93 I N -4.162 116.396 120.570 -0.020 0.000 3.875 93 I HA 0.386 4.555 4.170 -0.002 0.000 0.329 93 I C 0.726 176.770 176.117 -0.122 0.000 1.295 93 I CA 0.460 61.719 61.300 -0.068 0.000 1.129 93 I CB 0.152 38.061 38.000 -0.153 0.000 1.008 93 I HN 0.139 nan 8.210 nan 0.000 0.413 94 G N 1.351 110.116 108.800 -0.059 0.000 2.149 94 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.235 94 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.235 94 G C 0.149 175.013 174.900 -0.061 0.000 1.018 94 G CA 0.013 45.085 45.100 -0.046 0.000 0.728 94 G HN 0.562 nan 8.290 nan 0.000 0.508 95 C N 2.270 121.530 119.300 -0.066 0.000 2.499 95 C HA 0.809 5.268 4.460 -0.002 0.000 0.386 95 C C 1.166 176.137 174.990 -0.032 0.000 1.293 95 C CA 0.734 59.716 59.018 -0.059 0.000 1.884 95 C CB -0.480 27.222 27.740 -0.063 0.000 2.509 95 C HN 1.010 nan 8.230 nan 0.000 0.566 96 T N 4.568 119.107 114.554 -0.024 0.000 2.916 96 T HA 0.636 4.985 4.350 -0.002 0.000 0.292 96 T C -0.788 173.913 174.700 0.003 0.000 1.064 96 T CA -0.803 61.291 62.100 -0.010 0.000 1.011 96 T CB 1.064 69.924 68.868 -0.013 0.000 1.152 96 T HN 0.587 nan 8.240 nan 0.000 0.510 97 L N 1.856 123.093 121.223 0.023 0.000 2.307 97 L HA 0.585 4.924 4.340 -0.002 0.000 0.282 97 L C -0.509 176.408 176.870 0.077 0.000 1.051 97 L CA -0.817 54.061 54.840 0.064 0.000 0.804 97 L CB 1.180 43.302 42.059 0.104 0.000 1.197 97 L HN 0.750 nan 8.230 nan 0.000 0.431 98 N N 3.082 121.848 118.700 0.110 0.000 2.310 98 N HA 0.739 5.478 4.740 -0.002 0.000 0.292 98 N C -1.211 174.413 175.510 0.191 0.000 1.049 98 N CA -0.489 52.596 53.050 0.058 0.000 0.849 98 N CB 2.067 40.559 38.487 0.008 0.000 1.532 98 N HN 0.411 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574