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 2qnq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 1.001 120.810 119.800 0.015 0.000 2.333 2 Q HA 0.628 4.974 4.340 0.011 0.000 0.265 2 Q C -1.009 175.001 176.000 0.018 0.000 0.989 2 Q CA -0.650 55.161 55.803 0.013 0.000 0.842 2 Q CB 0.977 29.727 28.738 0.019 0.000 1.262 2 Q HN 0.390 nan 8.270 nan 0.000 0.451 3 I N 2.941 123.516 120.570 0.010 0.000 2.354 3 I HA 0.233 4.409 4.170 0.011 0.000 0.292 3 I C 0.532 176.655 176.117 0.010 0.000 0.989 3 I CA -0.618 60.691 61.300 0.014 0.000 1.188 3 I CB 1.844 39.846 38.000 0.005 0.000 1.342 3 I HN 0.552 nan 8.210 nan 0.000 0.457 4 T N 5.744 120.317 114.554 0.033 0.000 2.868 4 T HA 0.366 4.722 4.350 0.011 0.000 0.292 4 T C 0.659 175.350 174.700 -0.014 0.000 1.028 4 T CA -0.080 62.031 62.100 0.019 0.000 1.059 4 T CB 0.544 69.497 68.868 0.141 0.000 0.991 4 T HN 0.504 nan 8.240 nan 0.000 0.531 5 L N 2.620 123.771 121.223 -0.120 0.000 2.910 5 L HA 0.289 4.636 4.340 0.011 0.000 0.252 5 L C 1.228 178.047 176.870 -0.086 0.000 1.195 5 L CA -0.370 54.402 54.840 -0.113 0.000 1.003 5 L CB -0.012 41.947 42.059 -0.167 0.000 1.328 5 L HN 0.774 nan 8.230 nan 0.000 0.540 6 W N 0.802 122.097 121.300 -0.009 0.000 2.374 6 W HA -0.102 4.564 4.660 0.009 0.000 0.288 6 W C 1.059 177.572 176.519 -0.010 0.000 1.218 6 W CA 0.205 57.544 57.345 -0.010 0.000 1.245 6 W CB 0.242 29.698 29.460 -0.007 0.000 1.126 6 W HN 0.197 nan 8.180 nan 0.000 0.545 7 Q N -1.181 118.745 119.800 0.210 0.000 2.496 7 Q HA 0.362 4.708 4.340 0.011 0.000 0.286 7 Q C -0.383 175.655 176.000 0.063 0.000 1.103 7 Q CA -0.925 54.949 55.803 0.119 0.000 0.813 7 Q CB 1.088 29.886 28.738 0.100 0.000 1.444 7 Q HN -0.136 nan 8.270 nan 0.000 0.443 8 R N 2.007 122.532 120.500 0.040 0.000 2.570 8 R HA 0.119 4.465 4.340 0.011 0.000 0.277 8 R C -1.892 174.419 176.300 0.018 0.000 1.039 8 R CA -1.010 55.101 56.100 0.019 0.000 1.065 8 R CB -0.074 30.234 30.300 0.012 0.000 0.964 8 R HN 0.371 nan 8.270 nan 0.000 0.428 9 P HA 0.044 nan 4.420 nan 0.000 0.244 9 P C -0.777 176.525 177.300 0.004 0.000 1.769 9 P CA 0.250 63.353 63.100 0.006 0.000 1.102 9 P CB 0.118 31.815 31.700 -0.005 0.000 1.937 10 L N 3.367 124.595 121.223 0.009 0.000 2.292 10 L HA 0.461 4.807 4.340 0.011 0.000 0.284 10 L C 0.914 177.788 176.870 0.007 0.000 1.065 10 L CA -0.785 54.059 54.840 0.006 0.000 0.806 10 L CB 1.539 43.602 42.059 0.007 0.000 1.175 10 L HN 0.126 nan 8.230 nan 0.000 0.431 11 V N -0.525 119.392 119.914 0.004 0.000 3.141 11 V HA 0.655 4.782 4.120 0.011 0.000 0.312 11 V C -0.107 175.991 176.094 0.007 0.000 1.157 11 V CA -0.657 61.648 62.300 0.007 0.000 1.041 11 V CB 1.945 33.771 31.823 0.006 0.000 1.071 11 V HN 0.623 nan 8.190 nan 0.000 0.441 12 T N 3.331 117.891 114.554 0.011 0.000 2.875 12 T HA 0.772 5.129 4.350 0.011 0.000 0.284 12 T C -0.104 174.604 174.700 0.012 0.000 0.995 12 T CA -0.003 62.103 62.100 0.009 0.000 1.060 12 T CB 0.913 69.788 68.868 0.011 0.000 0.967 12 T HN 1.005 nan 8.240 nan 0.000 0.476 13 I N -0.923 119.651 120.570 0.007 0.000 3.074 13 I HA 0.762 4.938 4.170 0.011 0.000 0.310 13 I C -1.044 175.074 176.117 0.003 0.000 1.153 13 I CA -1.279 60.025 61.300 0.008 0.000 0.993 13 I CB 2.500 40.502 38.000 0.003 0.000 1.237 13 I HN 0.385 nan 8.210 nan 0.000 0.443 14 K N 4.528 124.930 120.400 0.003 0.000 2.463 14 K HA 0.701 5.027 4.320 0.011 0.000 0.255 14 K C -1.992 174.603 176.600 -0.007 0.000 0.942 14 K CA -0.644 55.642 56.287 -0.003 0.000 0.814 14 K CB 2.289 34.790 32.500 0.001 0.000 1.122 14 K HN 0.828 nan 8.250 nan 0.000 0.425 15 I N 2.355 122.915 120.570 -0.017 0.000 2.644 15 I HA 0.356 4.532 4.170 0.011 0.000 0.291 15 I C 0.340 176.435 176.117 -0.037 0.000 1.180 15 I CA 0.133 61.417 61.300 -0.027 0.000 1.040 15 I CB 1.852 39.832 38.000 -0.034 0.000 1.255 15 I HN 0.870 nan 8.210 nan 0.000 0.422 16 G N 4.437 113.214 108.800 -0.039 0.000 2.203 16 G HA2 -0.134 3.832 3.960 0.011 0.000 0.263 16 G HA3 -0.134 3.832 3.960 0.011 0.000 0.263 16 G C 1.079 175.961 174.900 -0.031 0.000 1.012 16 G CA 0.546 45.619 45.100 -0.044 0.000 0.749 16 G HN 2.161 nan 8.290 nan 0.000 0.512 17 G N -2.027 106.760 108.800 -0.022 0.000 2.179 17 G HA2 -0.250 3.717 3.960 0.011 0.000 0.260 17 G HA3 -0.250 3.717 3.960 0.011 0.000 0.260 17 G C 0.234 175.124 174.900 -0.016 0.000 0.977 17 G CA 1.196 46.286 45.100 -0.016 0.000 0.641 17 G HN 1.141 nan 8.290 nan 0.000 0.533 18 Q N -0.646 119.142 119.800 -0.021 0.000 2.235 18 Q HA 0.747 5.093 4.340 0.011 0.000 0.256 18 Q C -0.035 175.955 176.000 -0.016 0.000 0.951 18 Q CA -0.689 55.102 55.803 -0.020 0.000 0.890 18 Q CB 1.837 30.559 28.738 -0.027 0.000 1.279 18 Q HN 0.311 nan 8.270 nan 0.000 0.444 19 L N 2.293 123.509 121.223 -0.012 0.000 2.296 19 L HA 0.525 4.871 4.340 0.011 0.000 0.286 19 L C -0.444 176.420 176.870 -0.010 0.000 1.023 19 L CA -0.294 54.540 54.840 -0.009 0.000 0.812 19 L CB 1.107 43.163 42.059 -0.005 0.000 1.223 19 L HN 0.474 nan 8.230 nan 0.000 0.421 20 K N 1.970 122.365 120.400 -0.009 0.000 2.466 20 K HA 0.424 4.750 4.320 0.011 0.000 0.260 20 K C -1.276 175.320 176.600 -0.006 0.000 1.011 20 K CA -0.879 55.402 56.287 -0.010 0.000 0.871 20 K CB 2.729 35.219 32.500 -0.015 0.000 1.404 20 K HN 0.430 nan 8.250 nan 0.000 0.450 21 E N 0.880 121.076 120.200 -0.006 0.000 2.175 21 E HA 0.590 4.946 4.350 0.011 0.000 0.278 21 E C -1.633 174.964 176.600 -0.005 0.000 0.969 21 E CA -0.644 55.754 56.400 -0.003 0.000 0.796 21 E CB 1.406 31.104 29.700 -0.002 0.000 1.104 21 E HN 0.611 nan 8.360 nan 0.000 0.395 22 A N 4.011 126.829 122.820 -0.004 0.000 2.498 22 A HA 0.500 4.826 4.320 0.011 0.000 0.298 22 A C -1.687 175.894 177.584 -0.005 0.000 1.075 22 A CA -0.810 51.223 52.037 -0.006 0.000 0.714 22 A CB 1.372 20.368 19.000 -0.007 0.000 1.299 22 A HN 0.600 nan 8.150 nan 0.000 0.407 23 L N 1.993 123.211 121.223 -0.007 0.000 2.265 23 L HA 0.481 4.828 4.340 0.011 0.000 0.288 23 L C -0.633 176.231 176.870 -0.011 0.000 1.058 23 L CA -0.169 54.666 54.840 -0.008 0.000 0.809 23 L CB 0.400 42.453 42.059 -0.010 0.000 1.179 23 L HN 0.577 nan 8.230 nan 0.000 0.429 24 L N 5.334 126.550 121.223 -0.011 0.000 2.515 24 L HA 0.197 4.544 4.340 0.011 0.000 0.281 24 L C -0.221 176.639 176.870 -0.016 0.000 1.131 24 L CA 0.109 54.940 54.840 -0.015 0.000 0.905 24 L CB -0.075 41.973 42.059 -0.018 0.000 1.246 24 L HN 0.607 nan 8.230 nan 0.000 0.463 25 D N 2.235 122.626 120.400 -0.016 0.000 2.441 25 D HA 0.106 4.752 4.640 0.011 0.000 0.231 25 D C 1.216 177.506 176.300 -0.016 0.000 1.073 25 D CA -0.355 53.634 54.000 -0.018 0.000 0.850 25 D CB 1.604 42.393 40.800 -0.018 0.000 1.062 25 D HN 0.563 nan 8.370 nan 0.000 0.524 26 T N -0.057 114.486 114.554 -0.017 0.000 3.035 26 T HA 0.025 4.381 4.350 0.011 0.000 0.268 26 T C 1.683 176.375 174.700 -0.013 0.000 1.109 26 T CA 0.672 62.764 62.100 -0.013 0.000 1.119 26 T CB 0.086 68.948 68.868 -0.011 0.000 0.900 26 T HN 0.309 nan 8.240 nan 0.000 0.503 27 G N 0.727 109.516 108.800 -0.019 0.000 2.985 27 G HA2 0.482 4.449 3.960 0.011 0.000 0.209 27 G HA3 0.482 4.449 3.960 0.011 0.000 0.209 27 G C 0.487 175.375 174.900 -0.020 0.000 1.165 27 G CA 0.030 45.117 45.100 -0.021 0.000 0.776 27 G HN 0.804 nan 8.290 nan 0.000 0.541 28 A N 0.619 123.428 122.820 -0.018 0.000 2.260 28 A HA 0.502 4.828 4.320 0.011 0.000 0.308 28 A C 0.757 178.337 177.584 -0.007 0.000 1.254 28 A CA -0.480 51.547 52.037 -0.016 0.000 0.874 28 A CB 0.690 19.681 19.000 -0.016 0.000 1.153 28 A HN 0.088 nan 8.150 nan 0.000 0.527 29 D N 1.120 121.517 120.400 -0.004 0.000 2.183 29 D HA -0.046 4.600 4.640 0.011 0.000 0.203 29 D C -0.006 176.299 176.300 0.009 0.000 0.969 29 D CA 1.396 55.399 54.000 0.004 0.000 0.842 29 D CB 0.274 41.080 40.800 0.009 0.000 0.957 29 D HN 0.644 nan 8.370 nan 0.000 0.484 30 D N -0.290 120.115 120.400 0.009 0.000 2.450 30 D HA 0.254 4.900 4.640 0.011 0.000 0.238 30 D C -0.321 175.986 176.300 0.012 0.000 1.020 30 D CA -0.379 53.631 54.000 0.017 0.000 1.010 30 D CB 1.477 42.292 40.800 0.026 0.000 1.342 30 D HN -0.283 nan 8.370 nan 0.000 0.530 31 T N 0.558 115.123 114.554 0.019 0.000 2.767 31 T HA 0.454 4.811 4.350 0.011 0.000 0.288 31 T C -0.167 174.544 174.700 0.018 0.000 0.963 31 T CA -0.497 61.612 62.100 0.014 0.000 1.019 31 T CB 0.904 69.781 68.868 0.016 0.000 0.923 31 T HN 0.074 nan 8.240 nan 0.000 0.468 32 V N 5.372 125.291 119.914 0.008 0.000 2.483 32 V HA 0.533 4.659 4.120 0.011 0.000 0.297 32 V C -0.372 175.720 176.094 -0.003 0.000 1.027 32 V CA -0.888 61.416 62.300 0.007 0.000 0.855 32 V CB 1.470 33.294 31.823 0.002 0.000 0.995 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 L N 3.463 124.681 121.223 -0.007 0.000 2.333 33 L HA 0.608 4.954 4.340 0.011 0.000 0.269 33 L C 0.612 177.468 176.870 -0.024 0.000 1.010 33 L CA -0.778 54.050 54.840 -0.019 0.000 0.818 33 L CB 2.050 44.090 42.059 -0.032 0.000 1.306 33 L HN 0.829 nan 8.230 nan 0.000 0.430 34 E N 0.882 121.067 120.200 -0.026 0.000 2.425 34 E HA 0.057 4.413 4.350 0.011 0.000 0.258 34 E C -0.703 175.874 176.600 -0.038 0.000 1.151 34 E CA -0.801 55.583 56.400 -0.027 0.000 0.958 34 E CB 0.505 30.190 29.700 -0.024 0.000 0.968 34 E HN 0.307 nan 8.360 nan 0.000 0.451 35 E N 1.354 121.531 120.200 -0.039 0.000 2.708 35 E HA -0.077 4.280 4.350 0.011 0.000 0.260 35 E C 0.096 176.661 176.600 -0.058 0.000 0.937 35 E CA 1.035 57.405 56.400 -0.050 0.000 0.953 35 E CB 0.015 29.689 29.700 -0.043 0.000 0.915 35 E HN 0.563 nan 8.360 nan 0.000 0.487 36 M N -0.519 119.034 119.600 -0.079 0.000 2.895 36 M HA 0.319 4.805 4.480 0.011 0.000 0.271 36 M C -0.975 175.250 176.300 -0.125 0.000 1.174 36 M CA -0.875 54.371 55.300 -0.090 0.000 0.816 36 M CB 1.848 34.391 32.600 -0.095 0.000 1.647 36 M HN 0.127 nan 8.290 nan 0.000 0.506 37 S N 1.044 116.673 115.700 -0.118 0.000 2.489 37 S HA 0.848 5.324 4.470 0.011 0.000 0.291 37 S C -1.155 173.321 174.600 -0.207 0.000 1.151 37 S CA -0.614 57.508 58.200 -0.129 0.000 1.082 37 S CB 0.603 63.766 63.200 -0.061 0.000 1.019 37 S HN 0.625 nan 8.310 nan 0.000 0.492 38 L N 5.195 126.221 121.223 -0.329 0.000 2.409 38 L HA 0.619 4.966 4.340 0.011 0.000 0.262 38 L C -2.088 174.685 176.870 -0.161 0.000 0.992 38 L CA -2.083 52.506 54.840 -0.419 0.000 0.817 38 L CB 2.552 44.030 42.059 -0.968 0.000 1.350 38 L HN 0.567 nan 8.230 nan 0.000 0.411 39 P HA 0.458 nan 4.420 nan 0.000 0.276 39 P C -0.082 177.351 177.300 0.221 0.000 1.244 39 P CA 0.189 63.347 63.100 0.096 0.000 0.801 39 P CB 1.530 33.260 31.700 0.050 0.000 1.006 40 G N -1.165 107.765 108.800 0.216 0.000 2.685 40 G HA2 0.242 4.208 3.960 0.011 0.000 0.387 40 G HA3 0.242 4.208 3.960 0.011 0.000 0.387 40 G C -0.261 174.797 174.900 0.263 0.000 1.324 40 G CA -0.285 44.945 45.100 0.217 0.000 0.878 40 G HN 0.758 nan 8.290 nan 0.000 0.527 41 R N -0.477 120.106 120.500 0.139 0.000 2.543 41 R HA 0.814 5.160 4.340 0.011 0.000 0.268 41 R C 0.490 176.768 176.300 -0.037 0.000 1.067 41 R CA 0.669 56.772 56.100 0.005 0.000 1.142 41 R CB 0.638 30.887 30.300 -0.084 0.000 1.110 41 R HN 2.029 nan 8.270 nan 0.000 0.549 42 W N -0.026 121.096 121.300 -0.295 0.000 3.075 42 W HA 0.627 5.294 4.660 0.010 0.000 0.334 42 W C -1.276 175.084 176.519 -0.266 0.000 1.243 42 W CA -1.049 56.003 57.345 -0.489 0.000 1.170 42 W CB 1.112 29.934 29.460 -1.063 0.000 1.452 42 W HN 0.870 nan 8.180 nan 0.000 0.572 43 K N 1.271 121.732 120.400 0.102 0.000 2.469 43 K HA 0.584 4.910 4.320 0.011 0.000 0.254 43 K C -2.909 173.863 176.600 0.287 0.000 0.939 43 K CA -1.789 54.521 56.287 0.038 0.000 0.812 43 K CB 2.828 35.302 32.500 -0.044 0.000 1.301 43 K HN 0.038 nan 8.250 nan 0.000 0.433 44 P HA 0.110 nan 4.420 nan 0.000 0.272 44 P C -1.280 176.097 177.300 0.128 0.000 1.223 44 P CA -0.173 63.073 63.100 0.244 0.000 0.784 44 P CB 1.102 32.935 31.700 0.222 0.000 0.923 45 K N 1.706 122.170 120.400 0.108 0.000 2.556 45 K HA 0.534 4.860 4.320 0.011 0.000 0.274 45 K C -1.323 175.333 176.600 0.093 0.000 0.966 45 K CA -0.779 55.561 56.287 0.087 0.000 0.865 45 K CB 1.615 34.165 32.500 0.084 0.000 1.444 45 K HN 0.318 nan 8.250 nan 0.000 0.433 46 M N 4.459 124.125 119.600 0.110 0.000 2.321 46 M HA 0.442 4.928 4.480 0.011 0.000 0.315 46 M C -0.473 175.978 176.300 0.253 0.000 1.052 46 M CA -0.729 54.674 55.300 0.171 0.000 0.936 46 M CB 1.139 33.822 32.600 0.137 0.000 1.639 46 M HN 0.602 nan 8.290 nan 0.000 0.433 47 I N -0.368 120.344 120.570 0.236 0.000 2.689 47 I HA 1.076 5.252 4.170 0.011 0.000 0.299 47 I C -0.168 175.891 176.117 -0.095 0.000 1.059 47 I CA -0.672 60.699 61.300 0.118 0.000 1.055 47 I CB 2.454 40.471 38.000 0.028 0.000 1.243 47 I HN 0.665 nan 8.210 nan 0.000 0.425 48 G N 1.891 110.334 108.800 -0.595 0.000 2.682 48 G HA2 0.835 4.801 3.960 0.011 0.000 0.290 48 G HA3 0.835 4.801 3.960 0.011 0.000 0.290 48 G C -0.922 173.503 174.900 -0.791 0.000 1.425 48 G CA -0.367 43.975 45.100 -1.262 0.000 0.807 48 G HN 1.186 nan 8.290 nan 0.000 0.482 49 G N -1.178 107.261 108.800 -0.601 0.000 2.485 49 G HA2 0.401 4.367 3.960 0.011 0.000 0.182 49 G HA3 0.401 4.367 3.960 0.011 0.000 0.182 49 G C -0.978 173.806 174.900 -0.192 0.000 1.172 49 G CA -0.672 44.245 45.100 -0.306 0.000 0.996 49 G HN 0.709 nan 8.290 nan 0.000 0.496 50 I N 2.425 122.925 120.570 -0.115 0.000 2.821 50 I HA 0.277 4.454 4.170 0.011 0.000 0.294 50 I C 1.805 177.884 176.117 -0.063 0.000 1.210 50 I CA 2.375 63.634 61.300 -0.069 0.000 1.430 50 I CB -0.164 37.806 38.000 -0.050 0.000 1.356 50 I HN 1.820 nan 8.210 nan 0.000 0.563 51 G N 4.047 112.826 108.800 -0.034 0.000 2.213 51 G HA2 -0.032 3.934 3.960 0.011 0.000 0.236 51 G HA3 -0.032 3.934 3.960 0.011 0.000 0.236 51 G C 0.632 175.535 174.900 0.006 0.000 0.991 51 G CA 0.081 45.172 45.100 -0.015 0.000 0.629 51 G HN 1.684 nan 8.290 nan 0.000 0.517 52 G N -1.292 107.500 108.800 -0.012 0.000 2.384 52 G HA2 0.380 4.347 3.960 0.011 0.000 0.204 52 G HA3 0.380 4.347 3.960 0.011 0.000 0.204 52 G C -0.510 174.386 174.900 -0.008 0.000 1.237 52 G CA -0.099 45.055 45.100 0.089 0.000 1.060 52 G HN 1.153 nan 8.290 nan 0.000 0.514 53 F N 0.632 120.584 119.950 0.004 0.000 2.523 53 F HA 0.850 5.384 4.527 0.012 0.000 0.329 53 F C 0.983 176.786 175.800 0.004 0.000 1.061 53 F CA -0.423 57.580 58.000 0.005 0.000 0.967 53 F CB 1.852 40.856 39.000 0.007 0.000 1.218 53 F HN 0.681 nan 8.300 nan 0.000 0.480 54 I N -0.865 119.818 120.570 0.189 0.000 2.828 54 I HA 0.584 4.760 4.170 0.011 0.000 0.302 54 I C -1.250 174.934 176.117 0.111 0.000 1.101 54 I CA -1.104 60.261 61.300 0.108 0.000 1.031 54 I CB 2.328 40.357 38.000 0.048 0.000 1.231 54 I HN 0.489 nan 8.210 nan 0.000 0.427 55 K N 4.000 124.444 120.400 0.074 0.000 2.156 55 K HA 0.737 5.063 4.320 0.011 0.000 0.271 55 K C -0.929 175.692 176.600 0.036 0.000 0.995 55 K CA -0.582 55.743 56.287 0.064 0.000 0.890 55 K CB 1.789 34.320 32.500 0.052 0.000 1.073 55 K HN 0.715 nan 8.250 nan 0.000 0.454 56 V N 0.387 120.324 119.914 0.039 0.000 3.160 56 V HA 0.636 4.762 4.120 0.011 0.000 0.310 56 V C -1.237 174.858 176.094 0.001 0.000 1.181 56 V CA -1.254 61.053 62.300 0.011 0.000 1.047 56 V CB 1.843 33.684 31.823 0.031 0.000 1.068 56 V HN 0.812 nan 8.190 nan 0.000 0.441 57 R N 1.454 121.923 120.500 -0.052 0.000 2.338 57 R HA 0.500 4.846 4.340 0.011 0.000 0.317 57 R C -0.760 175.560 176.300 0.032 0.000 0.968 57 R CA -0.477 55.557 56.100 -0.110 0.000 0.849 57 R CB 1.902 31.864 30.300 -0.562 0.000 1.128 57 R HN 0.888 nan 8.270 nan 0.000 0.448 58 Q N 3.377 123.214 119.800 0.061 0.000 2.303 58 Q HA 0.210 4.557 4.340 0.011 0.000 0.257 58 Q C -1.455 174.554 176.000 0.015 0.000 0.941 58 Q CA -0.417 55.439 55.803 0.089 0.000 0.931 58 Q CB 0.725 29.515 28.738 0.086 0.000 1.215 58 Q HN 0.505 nan 8.270 nan 0.000 0.437 59 Y N 2.416 122.787 120.300 0.118 0.000 2.335 59 Y HA 0.328 4.884 4.550 0.010 0.000 0.338 59 Y C -0.145 175.801 175.900 0.077 0.000 0.977 59 Y CA -0.819 57.352 58.100 0.118 0.000 1.114 59 Y CB 1.518 40.032 38.460 0.090 0.000 1.182 59 Y HN 0.573 nan 8.280 nan 0.000 0.463 60 D N 2.147 122.665 120.400 0.197 0.000 2.326 60 D HA 0.211 4.857 4.640 0.011 0.000 0.251 60 D C -0.519 175.850 176.300 0.116 0.000 1.023 60 D CA -0.511 53.565 54.000 0.126 0.000 0.966 60 D CB 1.264 42.112 40.800 0.081 0.000 1.156 60 D HN 0.572 nan 8.370 nan 0.000 0.494 61 Q N -0.128 119.721 119.800 0.081 0.000 2.443 61 Q HA -0.164 4.182 4.340 0.011 0.000 0.337 61 Q C -0.709 175.331 176.000 0.066 0.000 1.401 61 Q CA 0.403 56.245 55.803 0.064 0.000 0.943 61 Q CB -0.869 27.903 28.738 0.056 0.000 1.177 61 Q HN 0.315 nan 8.270 nan 0.000 0.394 62 I N 0.553 121.160 120.570 0.062 0.000 2.412 62 I HA 0.526 4.703 4.170 0.011 0.000 0.296 62 I C 0.846 176.978 176.117 0.025 0.000 0.987 62 I CA -0.354 60.971 61.300 0.041 0.000 1.180 62 I CB 1.027 39.046 38.000 0.032 0.000 1.340 62 I HN 0.299 nan 8.210 nan 0.000 0.455 63 L N 7.394 128.626 121.223 0.014 0.000 2.349 63 L HA 0.742 5.088 4.340 0.011 0.000 0.275 63 L C -0.361 176.512 176.870 0.005 0.000 1.115 63 L CA -0.195 54.652 54.840 0.012 0.000 0.820 63 L CB 1.081 43.146 42.059 0.010 0.000 1.135 63 L HN 0.705 nan 8.230 nan 0.000 0.445 64 I N 0.846 121.423 120.570 0.011 0.000 2.913 64 I HA 0.608 4.784 4.170 0.011 0.000 0.302 64 I C -0.913 175.215 176.117 0.020 0.000 1.246 64 I CA -0.504 60.802 61.300 0.009 0.000 1.010 64 I CB 2.274 40.278 38.000 0.008 0.000 1.259 64 I HN 0.912 nan 8.210 nan 0.000 0.434 65 E N 6.695 126.907 120.200 0.020 0.000 2.185 65 E HA 0.453 4.809 4.350 0.011 0.000 0.261 65 E C -1.769 174.856 176.600 0.042 0.000 0.879 65 E CA -0.712 55.709 56.400 0.035 0.000 0.756 65 E CB 1.515 31.230 29.700 0.024 0.000 1.152 65 E HN 0.467 nan 8.360 nan 0.000 0.416 66 I N 4.263 124.872 120.570 0.064 0.000 2.328 66 I HA 0.189 4.365 4.170 0.011 0.000 0.287 66 I C 0.007 176.186 176.117 0.102 0.000 1.012 66 I CA -0.270 61.063 61.300 0.054 0.000 1.195 66 I CB 1.156 39.169 38.000 0.022 0.000 1.350 66 I HN 0.707 nan 8.210 nan 0.000 0.464 67 C N 5.507 124.858 119.300 0.087 0.000 4.350 67 C HA -0.110 4.356 4.460 0.011 0.000 0.302 67 C C 1.690 176.797 174.990 0.196 0.000 1.390 67 C CA 0.764 59.856 59.018 0.123 0.000 2.016 67 C CB -2.416 25.392 27.740 0.114 0.000 1.271 67 C HN 1.346 nan 8.230 nan 0.000 0.760 68 G N -1.305 107.559 108.800 0.107 0.000 2.253 68 G HA2 -0.266 3.700 3.960 0.011 0.000 0.251 68 G HA3 -0.266 3.700 3.960 0.011 0.000 0.251 68 G C -0.255 174.631 174.900 -0.024 0.000 0.998 68 G CA 0.668 45.784 45.100 0.028 0.000 0.621 68 G HN 0.869 nan 8.290 nan 0.000 0.524 69 H N 1.598 120.670 119.070 0.002 0.000 2.723 69 H HA 0.539 5.097 4.556 0.003 0.000 0.294 69 H C 0.605 175.934 175.328 0.002 0.000 1.079 69 H CA 0.076 56.126 56.048 0.003 0.000 1.411 69 H CB 0.742 30.506 29.762 0.003 0.000 1.439 69 H HN 0.277 nan 8.280 nan 0.000 0.474 70 K N 2.243 122.685 120.400 0.070 0.000 2.298 70 K HA 0.625 4.951 4.320 0.011 0.000 0.280 70 K C -0.388 176.247 176.600 0.058 0.000 1.032 70 K CA -0.374 55.941 56.287 0.047 0.000 0.958 70 K CB 1.030 33.541 32.500 0.018 0.000 0.978 70 K HN 0.681 nan 8.250 nan 0.000 0.472 71 A N 3.150 125.997 122.820 0.045 0.000 2.587 71 A HA 0.682 5.008 4.320 0.011 0.000 0.293 71 A C -1.595 176.007 177.584 0.030 0.000 1.087 71 A CA -0.767 51.294 52.037 0.039 0.000 0.692 71 A CB 1.178 20.202 19.000 0.040 0.000 1.291 71 A HN 0.753 nan 8.150 nan 0.000 0.407 72 I N 0.279 120.866 120.570 0.028 0.000 2.689 72 I HA 0.813 4.989 4.170 0.011 0.000 0.299 72 I C 0.085 176.220 176.117 0.030 0.000 1.059 72 I CA 0.158 61.475 61.300 0.028 0.000 1.055 72 I CB 2.240 40.257 38.000 0.027 0.000 1.243 72 I HN 1.309 nan 8.210 nan 0.000 0.425 73 G N 3.320 112.142 108.800 0.036 0.000 2.320 73 G HA2 0.207 4.173 3.960 0.011 0.000 0.296 73 G HA3 0.207 4.173 3.960 0.011 0.000 0.296 73 G C -1.360 173.572 174.900 0.053 0.000 1.306 73 G CA -0.659 44.465 45.100 0.040 0.000 0.836 73 G HN 0.493 nan 8.290 nan 0.000 0.517 74 T N 0.195 114.784 114.554 0.057 0.000 2.884 74 T HA 0.511 4.868 4.350 0.011 0.000 0.298 74 T C -0.045 174.702 174.700 0.078 0.000 0.998 74 T CA 0.074 62.221 62.100 0.078 0.000 1.124 74 T CB 1.205 70.115 68.868 0.071 0.000 0.931 74 T HN 0.657 nan 8.240 nan 0.000 0.531 75 V N 4.870 124.850 119.914 0.110 0.000 2.588 75 V HA 0.469 4.595 4.120 0.011 0.000 0.304 75 V C -0.327 175.852 176.094 0.143 0.000 1.042 75 V CA -0.925 61.429 62.300 0.090 0.000 0.877 75 V CB 1.792 33.643 31.823 0.046 0.000 0.996 75 V HN 0.696 nan 8.190 nan 0.000 0.425 76 L N 4.639 125.922 121.223 0.099 0.000 2.317 76 L HA 0.722 5.069 4.340 0.011 0.000 0.281 76 L C -0.725 176.190 176.870 0.076 0.000 1.024 76 L CA -0.842 54.063 54.840 0.108 0.000 0.810 76 L CB 1.846 43.947 42.059 0.070 0.000 1.240 76 L HN 0.330 nan 8.230 nan 0.000 0.427 77 V N 1.921 121.889 119.914 0.090 0.000 2.448 77 V HA 0.931 5.057 4.120 0.011 0.000 0.295 77 V C 0.348 176.438 176.094 -0.007 0.000 1.025 77 V CA -0.239 62.076 62.300 0.025 0.000 0.859 77 V CB 1.320 33.152 31.823 0.014 0.000 0.988 77 V HN 1.006 nan 8.190 nan 0.000 0.431 78 G N 4.756 113.546 108.800 -0.018 0.000 2.489 78 G HA2 0.485 4.451 3.960 0.011 0.000 0.305 78 G HA3 0.485 4.451 3.960 0.011 0.000 0.305 78 G C -3.055 171.833 174.900 -0.019 0.000 1.311 78 G CA -0.579 44.507 45.100 -0.023 0.000 0.813 78 G HN 0.385 nan 8.290 nan 0.000 0.480 79 P HA 0.143 nan 4.420 nan 0.000 0.238 79 P C 0.396 177.691 177.300 -0.009 0.000 1.714 79 P CA 0.371 63.464 63.100 -0.011 0.000 0.908 79 P CB -0.349 31.347 31.700 -0.005 0.000 1.893 80 T N 1.863 116.410 114.554 -0.011 0.000 2.913 80 T HA 0.234 4.591 4.350 0.011 0.000 0.297 80 T C -0.878 173.813 174.700 -0.014 0.000 1.029 80 T CA -1.620 60.472 62.100 -0.013 0.000 1.104 80 T CB 0.538 69.398 68.868 -0.014 0.000 0.964 80 T HN 0.105 nan 8.240 nan 0.000 0.532 81 P HA 0.187 nan 4.420 nan 0.000 0.236 81 P C 0.002 177.294 177.300 -0.013 0.000 1.177 81 P CA 0.268 63.361 63.100 -0.013 0.000 0.773 81 P CB 0.272 31.963 31.700 -0.013 0.000 0.878 82 V N 0.027 119.933 119.914 -0.014 0.000 2.969 82 V HA 0.332 4.458 4.120 0.011 0.000 0.304 82 V C -1.435 174.651 176.094 -0.014 0.000 1.192 82 V CA -1.067 61.225 62.300 -0.013 0.000 0.962 82 V CB 2.193 34.008 31.823 -0.012 0.000 1.045 82 V HN -0.154 nan 8.190 nan 0.000 0.428 83 N N 4.424 123.116 118.700 -0.013 0.000 2.483 83 N HA 0.429 5.176 4.740 0.011 0.000 0.264 83 N C -0.780 174.723 175.510 -0.011 0.000 1.197 83 N CA 0.443 53.485 53.050 -0.013 0.000 0.927 83 N CB 0.972 39.451 38.487 -0.013 0.000 1.065 83 N HN 0.585 nan 8.380 nan 0.000 0.461 84 I N 2.936 123.499 120.570 -0.011 0.000 2.466 84 I HA 0.282 4.459 4.170 0.011 0.000 0.289 84 I C -0.334 175.779 176.117 -0.007 0.000 1.026 84 I CA -0.573 60.721 61.300 -0.010 0.000 1.078 84 I CB 1.865 39.857 38.000 -0.013 0.000 1.249 84 I HN 0.189 nan 8.210 nan 0.000 0.429 85 I N 5.419 125.984 120.570 -0.008 0.000 2.307 85 I HA 0.387 4.563 4.170 0.011 0.000 0.289 85 I C 0.861 176.974 176.117 -0.006 0.000 1.021 85 I CA 0.007 61.304 61.300 -0.006 0.000 1.224 85 I CB 0.573 38.568 38.000 -0.007 0.000 1.376 85 I HN 0.651 nan 8.210 nan 0.000 0.470 86 G N 5.658 114.457 108.800 -0.002 0.000 2.537 86 G HA2 0.342 4.308 3.960 0.011 0.000 0.297 86 G HA3 0.342 4.308 3.960 0.011 0.000 0.297 86 G C 0.937 175.836 174.900 -0.001 0.000 1.310 86 G CA -0.501 44.598 45.100 -0.002 0.000 1.027 86 G HN 0.574 nan 8.290 nan 0.000 0.505 87 R N 0.164 120.664 120.500 -0.001 0.000 2.127 87 R HA -0.154 4.192 4.340 0.011 0.000 0.238 87 R C 2.395 178.698 176.300 0.004 0.000 1.134 87 R CA 1.520 57.620 56.100 0.000 0.000 0.975 87 R CB -0.218 30.082 30.300 0.002 0.000 0.865 87 R HN 0.726 nan 8.270 nan 0.000 0.447 88 N N 1.076 119.781 118.700 0.009 0.000 2.348 88 N HA -0.194 4.552 4.740 0.011 0.000 0.185 88 N C 1.449 176.967 175.510 0.013 0.000 1.019 88 N CA 1.431 54.489 53.050 0.013 0.000 0.880 88 N CB -0.105 38.394 38.487 0.020 0.000 0.965 88 N HN 0.321 nan 8.380 nan 0.000 0.437 89 L N -0.395 120.833 121.223 0.009 0.000 2.577 89 L HA 0.236 4.582 4.340 0.011 0.000 0.225 89 L C 2.374 179.244 176.870 -0.001 0.000 1.053 89 L CA -0.055 54.791 54.840 0.009 0.000 0.866 89 L CB -0.045 42.020 42.059 0.010 0.000 1.132 89 L HN -0.031 nan 8.230 nan 0.000 0.486 90 L N 0.366 121.585 121.223 -0.007 0.000 2.079 90 L HA -0.217 4.129 4.340 0.011 0.000 0.210 90 L C 2.787 179.645 176.870 -0.019 0.000 1.081 90 L CA 2.101 56.930 54.840 -0.019 0.000 0.752 90 L CB -0.882 41.166 42.059 -0.017 0.000 0.896 90 L HN 0.463 nan 8.230 nan 0.000 0.433 91 T N -3.863 110.687 114.554 -0.008 0.000 2.788 91 T HA -0.194 4.162 4.350 0.011 0.000 0.268 91 T C 1.813 176.513 174.700 -0.000 0.000 1.044 91 T CA 0.707 62.805 62.100 -0.004 0.000 1.139 91 T CB -0.244 68.626 68.868 0.002 0.000 0.867 91 T HN 0.231 nan 8.240 nan 0.000 0.454 92 Q N 1.449 121.252 119.800 0.006 0.000 2.226 92 Q HA 0.066 4.412 4.340 0.011 0.000 0.204 92 Q C 2.358 178.372 176.000 0.023 0.000 0.975 92 Q CA 1.110 56.923 55.803 0.017 0.000 0.866 92 Q CB -0.536 28.216 28.738 0.023 0.000 0.915 92 Q HN 0.910 nan 8.270 nan 0.000 0.440 93 I N -4.491 116.077 120.570 -0.003 0.000 3.883 93 I HA 0.389 4.565 4.170 0.011 0.000 0.326 93 I C 0.772 176.850 176.117 -0.065 0.000 1.283 93 I CA 0.445 61.726 61.300 -0.032 0.000 1.161 93 I CB -0.039 37.882 38.000 -0.131 0.000 1.012 93 I HN 0.091 nan 8.210 nan 0.000 0.421 94 G N 1.802 110.584 108.800 -0.030 0.000 2.198 94 G HA2 -0.306 3.661 3.960 0.011 0.000 0.257 94 G HA3 -0.306 3.661 3.960 0.011 0.000 0.257 94 G C 0.164 175.036 174.900 -0.046 0.000 1.042 94 G CA 0.142 45.227 45.100 -0.026 0.000 0.791 94 G HN 0.621 nan 8.290 nan 0.000 0.502 95 C N 1.690 120.957 119.300 -0.055 0.000 2.527 95 C HA 0.868 5.334 4.460 0.011 0.000 0.396 95 C C 1.068 176.041 174.990 -0.028 0.000 1.289 95 C CA 0.785 59.771 59.018 -0.053 0.000 2.047 95 C CB -0.054 27.651 27.740 -0.059 0.000 2.568 95 C HN 1.198 nan 8.230 nan 0.000 0.573 96 T N 4.339 118.880 114.554 -0.021 0.000 2.883 96 T HA 0.580 4.936 4.350 0.011 0.000 0.301 96 T C -0.921 173.783 174.700 0.006 0.000 1.158 96 T CA -0.795 61.301 62.100 -0.008 0.000 1.007 96 T CB 0.907 69.768 68.868 -0.012 0.000 1.186 96 T HN 0.623 nan 8.240 nan 0.000 0.499 97 L N 1.907 123.146 121.223 0.027 0.000 2.312 97 L HA 0.612 4.959 4.340 0.011 0.000 0.281 97 L C -0.477 176.441 176.870 0.079 0.000 1.070 97 L CA -0.728 54.154 54.840 0.070 0.000 0.805 97 L CB 1.009 43.135 42.059 0.112 0.000 1.174 97 L HN 0.732 nan 8.230 nan 0.000 0.434 98 N N 3.014 121.783 118.700 0.115 0.000 2.336 98 N HA 0.733 5.480 4.740 0.011 0.000 0.290 98 N C -1.223 174.400 175.510 0.189 0.000 1.058 98 N CA -0.498 52.586 53.050 0.057 0.000 0.865 98 N CB 2.041 40.530 38.487 0.004 0.000 1.581 98 N HN 0.418 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.532 4.527 0.009 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574