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 2qnp_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 0.000 177.312 177.300 0.021 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 0.956 120.772 119.800 0.026 0.000 2.347 2 Q HA 0.637 4.978 4.340 0.001 0.000 0.262 2 Q C -1.049 174.971 176.000 0.033 0.000 0.980 2 Q CA -0.588 55.231 55.803 0.027 0.000 0.867 2 Q CB 0.766 29.524 28.738 0.032 0.000 1.242 2 Q HN 0.383 nan 8.270 nan 0.000 0.453 3 I N 3.005 123.592 120.570 0.028 0.000 2.354 3 I HA 0.225 4.396 4.170 0.001 0.000 0.292 3 I C 0.494 176.634 176.117 0.039 0.000 0.989 3 I CA -0.624 60.696 61.300 0.034 0.000 1.188 3 I CB 1.939 39.952 38.000 0.021 0.000 1.342 3 I HN 0.550 nan 8.210 nan 0.000 0.457 4 T N 5.765 120.359 114.554 0.067 0.000 2.860 4 T HA 0.329 4.680 4.350 0.001 0.000 0.299 4 T C 0.695 175.424 174.700 0.048 0.000 1.045 4 T CA 0.039 62.191 62.100 0.087 0.000 1.071 4 T CB 0.488 69.479 68.868 0.205 0.000 0.985 4 T HN 0.488 nan 8.240 nan 0.000 0.537 5 L N 2.814 124.019 121.223 -0.030 0.000 2.857 5 L HA 0.272 4.613 4.340 0.001 0.000 0.249 5 L C 1.170 177.995 176.870 -0.074 0.000 1.172 5 L CA -0.358 54.440 54.840 -0.069 0.000 0.980 5 L CB 0.008 41.989 42.059 -0.130 0.000 1.299 5 L HN 0.776 nan 8.230 nan 0.000 0.535 6 W N 0.835 122.130 121.300 -0.010 0.000 2.374 6 W HA -0.119 4.539 4.660 -0.002 0.000 0.288 6 W C 1.057 177.570 176.519 -0.010 0.000 1.218 6 W CA 0.362 57.701 57.345 -0.010 0.000 1.245 6 W CB 0.118 29.574 29.460 -0.006 0.000 1.126 6 W HN 0.190 nan 8.180 nan 0.000 0.545 7 Q N -1.031 118.894 119.800 0.209 0.000 2.445 7 Q HA 0.370 4.711 4.340 0.001 0.000 0.281 7 Q C -0.282 175.755 176.000 0.062 0.000 1.101 7 Q CA -0.942 54.931 55.803 0.117 0.000 0.833 7 Q CB 0.931 29.726 28.738 0.096 0.000 1.416 7 Q HN -0.125 nan 8.270 nan 0.000 0.451 8 R N 2.036 122.560 120.500 0.039 0.000 2.538 8 R HA 0.099 4.440 4.340 0.001 0.000 0.282 8 R C -1.904 174.409 176.300 0.020 0.000 1.009 8 R CA -0.958 55.153 56.100 0.019 0.000 1.063 8 R CB -0.117 30.190 30.300 0.012 0.000 0.945 8 R HN 0.374 nan 8.270 nan 0.000 0.414 9 P HA 0.071 nan 4.420 nan 0.000 0.244 9 P C -0.742 176.563 177.300 0.008 0.000 1.769 9 P CA 0.195 63.302 63.100 0.011 0.000 1.102 9 P CB 0.150 31.851 31.700 0.003 0.000 1.937 10 L N 3.417 124.648 121.223 0.012 0.000 2.312 10 L HA 0.541 4.881 4.340 0.001 0.000 0.281 10 L C 0.874 177.751 176.870 0.011 0.000 1.070 10 L CA -0.839 54.006 54.840 0.009 0.000 0.805 10 L CB 1.618 43.683 42.059 0.009 0.000 1.174 10 L HN 0.132 nan 8.230 nan 0.000 0.434 11 V N -0.818 119.102 119.914 0.010 0.000 3.160 11 V HA 0.617 4.738 4.120 0.001 0.000 0.310 11 V C -0.183 175.918 176.094 0.012 0.000 1.181 11 V CA -0.655 61.654 62.300 0.014 0.000 1.047 11 V CB 1.946 33.779 31.823 0.016 0.000 1.068 11 V HN 0.634 nan 8.190 nan 0.000 0.441 12 T N 3.855 118.418 114.554 0.016 0.000 2.845 12 T HA 0.699 5.050 4.350 0.001 0.000 0.288 12 T C -0.025 174.684 174.700 0.016 0.000 0.980 12 T CA 0.060 62.167 62.100 0.012 0.000 1.071 12 T CB 0.671 69.546 68.868 0.012 0.000 0.941 12 T HN 0.977 nan 8.240 nan 0.000 0.487 13 I N -0.290 120.285 120.570 0.009 0.000 2.846 13 I HA 0.778 4.949 4.170 0.001 0.000 0.307 13 I C -0.733 175.386 176.117 0.003 0.000 1.053 13 I CA -1.256 60.050 61.300 0.010 0.000 1.050 13 I CB 2.233 40.237 38.000 0.006 0.000 1.239 13 I HN 0.388 nan 8.210 nan 0.000 0.439 14 K N 5.471 125.873 120.400 0.003 0.000 2.413 14 K HA 0.707 5.028 4.320 0.001 0.000 0.257 14 K C -1.845 174.750 176.600 -0.008 0.000 0.946 14 K CA -0.682 55.603 56.287 -0.004 0.000 0.823 14 K CB 2.082 34.581 32.500 -0.002 0.000 1.109 14 K HN 0.839 nan 8.250 nan 0.000 0.427 15 I N 2.599 123.159 120.570 -0.017 0.000 2.680 15 I HA 0.338 4.509 4.170 0.001 0.000 0.291 15 I C 0.225 176.319 176.117 -0.038 0.000 1.244 15 I CA 0.017 61.301 61.300 -0.027 0.000 1.042 15 I CB 1.852 39.832 38.000 -0.034 0.000 1.277 15 I HN 0.872 nan 8.210 nan 0.000 0.423 16 G N 4.662 113.438 108.800 -0.041 0.000 2.283 16 G HA2 -0.160 3.801 3.960 0.001 0.000 0.280 16 G HA3 -0.160 3.801 3.960 0.001 0.000 0.280 16 G C 1.048 175.928 174.900 -0.033 0.000 1.029 16 G CA 0.555 45.628 45.100 -0.046 0.000 0.840 16 G HN 2.139 nan 8.290 nan 0.000 0.505 17 G N -1.955 106.831 108.800 -0.023 0.000 2.187 17 G HA2 -0.278 3.683 3.960 0.001 0.000 0.261 17 G HA3 -0.278 3.683 3.960 0.001 0.000 0.261 17 G C 0.261 175.151 174.900 -0.018 0.000 1.000 17 G CA 1.302 46.392 45.100 -0.018 0.000 0.718 17 G HN 1.161 nan 8.290 nan 0.000 0.519 18 Q N -0.842 118.944 119.800 -0.022 0.000 2.274 18 Q HA 0.691 5.032 4.340 0.001 0.000 0.260 18 Q C 0.231 176.221 176.000 -0.016 0.000 0.974 18 Q CA -0.738 55.053 55.803 -0.020 0.000 0.876 18 Q CB 1.741 30.462 28.738 -0.027 0.000 1.297 18 Q HN 0.326 nan 8.270 nan 0.000 0.446 19 L N 2.911 124.126 121.223 -0.012 0.000 2.265 19 L HA 0.457 4.798 4.340 0.001 0.000 0.288 19 L C -0.185 176.679 176.870 -0.010 0.000 1.058 19 L CA -0.177 54.658 54.840 -0.009 0.000 0.809 19 L CB 0.479 42.535 42.059 -0.006 0.000 1.179 19 L HN 0.457 nan 8.230 nan 0.000 0.429 20 K N 2.494 122.889 120.400 -0.009 0.000 2.444 20 K HA 0.461 4.782 4.320 0.001 0.000 0.252 20 K C -1.110 175.487 176.600 -0.005 0.000 0.993 20 K CA -0.921 55.361 56.287 -0.009 0.000 0.847 20 K CB 2.738 35.230 32.500 -0.014 0.000 1.340 20 K HN 0.420 nan 8.250 nan 0.000 0.446 21 E N 0.815 121.013 120.200 -0.005 0.000 2.191 21 E HA 0.561 4.912 4.350 0.001 0.000 0.278 21 E C -1.571 175.027 176.600 -0.003 0.000 0.972 21 E CA -0.607 55.792 56.400 -0.002 0.000 0.804 21 E CB 1.424 31.123 29.700 -0.001 0.000 1.110 21 E HN 0.636 nan 8.360 nan 0.000 0.394 22 A N 3.806 126.625 122.820 -0.001 0.000 2.587 22 A HA 0.486 4.807 4.320 0.001 0.000 0.293 22 A C -1.805 175.778 177.584 -0.002 0.000 1.087 22 A CA -0.787 51.248 52.037 -0.003 0.000 0.692 22 A CB 1.361 20.358 19.000 -0.004 0.000 1.291 22 A HN 0.558 nan 8.150 nan 0.000 0.407 23 L N 1.536 122.756 121.223 -0.005 0.000 2.265 23 L HA 0.510 4.851 4.340 0.001 0.000 0.288 23 L C -0.619 176.246 176.870 -0.008 0.000 1.058 23 L CA -0.224 54.612 54.840 -0.006 0.000 0.809 23 L CB 0.492 42.545 42.059 -0.009 0.000 1.179 23 L HN 0.567 nan 8.230 nan 0.000 0.429 24 L N 5.246 126.465 121.223 -0.008 0.000 2.385 24 L HA 0.248 4.589 4.340 0.001 0.000 0.281 24 L C -0.299 176.562 176.870 -0.014 0.000 1.106 24 L CA 0.071 54.904 54.840 -0.011 0.000 0.856 24 L CB 0.140 42.192 42.059 -0.012 0.000 1.186 24 L HN 0.582 nan 8.230 nan 0.000 0.453 25 D N 2.113 122.504 120.400 -0.015 0.000 2.420 25 D HA 0.102 4.743 4.640 0.001 0.000 0.255 25 D C 1.139 177.428 176.300 -0.018 0.000 1.185 25 D CA -0.357 53.632 54.000 -0.018 0.000 0.904 25 D CB 1.448 42.236 40.800 -0.019 0.000 1.102 25 D HN 0.573 nan 8.370 nan 0.000 0.534 26 T N -0.389 114.153 114.554 -0.019 0.000 3.035 26 T HA 0.035 4.386 4.350 0.001 0.000 0.268 26 T C 1.721 176.411 174.700 -0.017 0.000 1.109 26 T CA 0.706 62.797 62.100 -0.016 0.000 1.119 26 T CB 0.114 68.974 68.868 -0.014 0.000 0.900 26 T HN 0.282 nan 8.240 nan 0.000 0.503 27 G N 0.773 109.559 108.800 -0.023 0.000 2.813 27 G HA2 0.465 4.426 3.960 0.001 0.000 0.209 27 G HA3 0.465 4.426 3.960 0.001 0.000 0.209 27 G C 0.504 175.390 174.900 -0.024 0.000 1.150 27 G CA 0.046 45.131 45.100 -0.025 0.000 0.785 27 G HN 0.811 nan 8.290 nan 0.000 0.535 28 A N 0.549 123.357 122.820 -0.021 0.000 2.260 28 A HA 0.508 4.828 4.320 0.001 0.000 0.308 28 A C 0.782 178.360 177.584 -0.010 0.000 1.254 28 A CA -0.455 51.570 52.037 -0.019 0.000 0.874 28 A CB 0.741 19.730 19.000 -0.019 0.000 1.153 28 A HN 0.059 nan 8.150 nan 0.000 0.527 29 D N 0.988 121.384 120.400 -0.007 0.000 2.117 29 D HA -0.063 4.577 4.640 0.001 0.000 0.197 29 D C -0.090 176.214 176.300 0.006 0.000 0.987 29 D CA 1.588 55.589 54.000 0.002 0.000 0.829 29 D CB 0.204 41.008 40.800 0.006 0.000 0.961 29 D HN 0.616 nan 8.370 nan 0.000 0.460 30 D N -0.438 119.966 120.400 0.006 0.000 2.433 30 D HA 0.231 4.872 4.640 0.001 0.000 0.236 30 D C -0.335 175.970 176.300 0.009 0.000 1.026 30 D CA -0.318 53.690 54.000 0.013 0.000 0.884 30 D CB 1.729 42.541 40.800 0.019 0.000 1.384 30 D HN -0.260 nan 8.370 nan 0.000 0.477 31 T N 0.693 115.256 114.554 0.016 0.000 2.817 31 T HA 0.417 4.768 4.350 0.001 0.000 0.293 31 T C -0.019 174.691 174.700 0.016 0.000 0.964 31 T CA -0.358 61.750 62.100 0.013 0.000 1.085 31 T CB 0.713 69.591 68.868 0.016 0.000 0.921 31 T HN 0.054 nan 8.240 nan 0.000 0.502 32 V N 5.381 125.299 119.914 0.006 0.000 2.525 32 V HA 0.518 4.639 4.120 0.001 0.000 0.299 32 V C -0.445 175.647 176.094 -0.004 0.000 1.034 32 V CA -0.881 61.423 62.300 0.005 0.000 0.863 32 V CB 1.514 33.336 31.823 -0.003 0.000 0.999 32 V HN 0.716 nan 8.190 nan 0.000 0.423 33 L N 3.396 124.615 121.223 -0.006 0.000 2.341 33 L HA 0.611 4.952 4.340 0.001 0.000 0.267 33 L C 0.611 177.468 176.870 -0.022 0.000 1.009 33 L CA -0.784 54.046 54.840 -0.017 0.000 0.819 33 L CB 2.087 44.130 42.059 -0.026 0.000 1.323 33 L HN 0.838 nan 8.230 nan 0.000 0.425 34 E N 1.168 121.353 120.200 -0.025 0.000 2.442 34 E HA -0.002 4.349 4.350 0.001 0.000 0.260 34 E C -0.676 175.902 176.600 -0.037 0.000 1.148 34 E CA -0.640 55.744 56.400 -0.027 0.000 0.976 34 E CB 0.544 30.230 29.700 -0.024 0.000 0.967 34 E HN 0.341 nan 8.360 nan 0.000 0.454 35 E N 1.420 121.597 120.200 -0.038 0.000 2.652 35 E HA -0.030 4.321 4.350 0.001 0.000 0.255 35 E C 0.084 176.650 176.600 -0.057 0.000 0.952 35 E CA 0.877 57.247 56.400 -0.049 0.000 0.947 35 E CB 0.050 29.723 29.700 -0.044 0.000 0.912 35 E HN 0.517 nan 8.360 nan 0.000 0.489 36 M N -0.522 119.031 119.600 -0.078 0.000 2.732 36 M HA 0.400 4.881 4.480 0.001 0.000 0.272 36 M C -0.903 175.320 176.300 -0.129 0.000 1.203 36 M CA -0.867 54.378 55.300 -0.092 0.000 0.841 36 M CB 1.623 34.165 32.600 -0.097 0.000 1.685 36 M HN -0.019 nan 8.290 nan 0.000 0.492 37 S N 1.708 117.335 115.700 -0.121 0.000 2.565 37 S HA 0.803 5.274 4.470 0.001 0.000 0.274 37 S C -0.596 173.857 174.600 -0.244 0.000 1.309 37 S CA -0.634 57.481 58.200 -0.143 0.000 1.043 37 S CB 0.681 63.837 63.200 -0.073 0.000 0.939 37 S HN 0.515 nan 8.310 nan 0.000 0.504 38 L N 3.023 124.012 121.223 -0.389 0.000 2.393 38 L HA 0.558 4.899 4.340 0.001 0.000 0.260 38 L C -2.256 174.491 176.870 -0.205 0.000 1.002 38 L CA -2.115 52.444 54.840 -0.468 0.000 0.818 38 L CB 2.321 43.781 42.059 -0.999 0.000 1.369 38 L HN 0.444 nan 8.230 nan 0.000 0.412 39 P HA 0.453 nan 4.420 nan 0.000 0.277 39 P C -0.079 177.348 177.300 0.211 0.000 1.240 39 P CA 0.231 63.376 63.100 0.074 0.000 0.798 39 P CB 1.583 33.307 31.700 0.040 0.000 0.979 40 G N -0.846 108.091 108.800 0.228 0.000 2.610 40 G HA2 0.239 4.200 3.960 0.001 0.000 0.304 40 G HA3 0.239 4.200 3.960 0.001 0.000 0.304 40 G C -0.283 174.787 174.900 0.284 0.000 1.309 40 G CA -0.318 44.918 45.100 0.227 0.000 0.906 40 G HN 0.732 nan 8.290 nan 0.000 0.521 41 R N -0.491 120.104 120.500 0.158 0.000 2.560 41 R HA 0.754 5.095 4.340 0.001 0.000 0.270 41 R C 0.471 176.781 176.300 0.016 0.000 1.074 41 R CA 0.802 56.917 56.100 0.024 0.000 1.140 41 R CB 0.480 30.748 30.300 -0.054 0.000 1.073 41 R HN 2.065 nan 8.270 nan 0.000 0.527 42 W N 0.116 121.264 121.300 -0.253 0.000 3.137 42 W HA 0.593 5.254 4.660 0.002 0.000 0.324 42 W C -1.342 175.025 176.519 -0.252 0.000 1.253 42 W CA -1.049 56.024 57.345 -0.454 0.000 1.183 42 W CB 1.103 29.952 29.460 -1.017 0.000 1.424 42 W HN 0.855 nan 8.180 nan 0.000 0.566 43 K N 1.479 121.941 120.400 0.103 0.000 2.426 43 K HA 0.648 4.969 4.320 0.001 0.000 0.251 43 K C -2.918 173.851 176.600 0.283 0.000 0.941 43 K CA -1.847 54.472 56.287 0.054 0.000 0.808 43 K CB 2.790 35.268 32.500 -0.037 0.000 1.265 43 K HN 0.010 nan 8.250 nan 0.000 0.432 44 P HA 0.206 nan 4.420 nan 0.000 0.277 44 P C -1.310 176.065 177.300 0.125 0.000 1.240 44 P CA -0.374 62.869 63.100 0.238 0.000 0.798 44 P CB 1.074 32.913 31.700 0.232 0.000 0.979 45 K N 1.313 121.776 120.400 0.104 0.000 2.532 45 K HA 0.543 4.864 4.320 0.001 0.000 0.265 45 K C -1.046 175.611 176.600 0.095 0.000 0.948 45 K CA -0.745 55.594 56.287 0.086 0.000 0.842 45 K CB 1.599 34.146 32.500 0.079 0.000 1.392 45 K HN 0.357 nan 8.250 nan 0.000 0.436 46 M N 4.735 124.405 119.600 0.116 0.000 2.364 46 M HA 0.449 4.929 4.480 0.001 0.000 0.334 46 M C -0.329 176.113 176.300 0.237 0.000 1.107 46 M CA -0.780 54.630 55.300 0.183 0.000 0.988 46 M CB 1.009 33.722 32.600 0.188 0.000 1.673 46 M HN 0.592 nan 8.290 nan 0.000 0.441 47 I N -0.556 120.128 120.570 0.190 0.000 2.689 47 I HA 1.078 5.249 4.170 0.001 0.000 0.299 47 I C -0.215 175.742 176.117 -0.266 0.000 1.059 47 I CA -0.606 60.717 61.300 0.038 0.000 1.055 47 I CB 2.525 40.518 38.000 -0.011 0.000 1.243 47 I HN 0.673 nan 8.210 nan 0.000 0.425 48 G N 1.674 110.032 108.800 -0.736 0.000 2.682 48 G HA2 0.844 4.805 3.960 0.001 0.000 0.290 48 G HA3 0.844 4.805 3.960 0.001 0.000 0.290 48 G C -0.965 173.450 174.900 -0.808 0.000 1.425 48 G CA -0.414 43.810 45.100 -1.460 0.000 0.807 48 G HN 1.221 nan 8.290 nan 0.000 0.482 49 G N -1.317 107.111 108.800 -0.620 0.000 2.393 49 G HA2 0.404 4.365 3.960 0.001 0.000 0.264 49 G HA3 0.404 4.365 3.960 0.001 0.000 0.264 49 G C -0.952 173.847 174.900 -0.167 0.000 1.221 49 G CA -0.763 44.169 45.100 -0.280 0.000 0.912 49 G HN 0.713 nan 8.290 nan 0.000 0.483 50 I N 2.201 122.712 120.570 -0.098 0.000 2.741 50 I HA 0.265 4.436 4.170 0.001 0.000 0.288 50 I C 1.783 177.869 176.117 -0.051 0.000 1.192 50 I CA 2.512 63.779 61.300 -0.054 0.000 1.426 50 I CB -0.059 37.915 38.000 -0.042 0.000 1.367 50 I HN 1.802 nan 8.210 nan 0.000 0.563 51 G N 4.095 112.883 108.800 -0.020 0.000 2.234 51 G HA2 -0.059 3.902 3.960 0.001 0.000 0.235 51 G HA3 -0.059 3.902 3.960 0.001 0.000 0.235 51 G C 0.578 175.489 174.900 0.018 0.000 0.997 51 G CA 0.021 45.118 45.100 -0.005 0.000 0.623 51 G HN 1.634 nan 8.290 nan 0.000 0.514 52 G N -1.298 107.507 108.800 0.009 0.000 2.342 52 G HA2 0.407 4.368 3.960 0.001 0.000 0.220 52 G HA3 0.407 4.368 3.960 0.001 0.000 0.220 52 G C -0.723 174.175 174.900 -0.003 0.000 1.243 52 G CA -0.124 45.048 45.100 0.120 0.000 1.083 52 G HN 1.133 nan 8.290 nan 0.000 0.500 53 F N 0.659 120.611 119.950 0.002 0.000 2.522 53 F HA 0.816 5.344 4.527 0.002 0.000 0.324 53 F C 0.905 176.707 175.800 0.003 0.000 1.077 53 F CA -0.460 57.542 58.000 0.004 0.000 0.944 53 F CB 1.941 40.944 39.000 0.005 0.000 1.175 53 F HN 0.655 nan 8.300 nan 0.000 0.468 54 I N -0.488 120.167 120.570 0.142 0.000 2.785 54 I HA 0.579 4.750 4.170 0.001 0.000 0.302 54 I C -1.089 175.091 176.117 0.105 0.000 1.069 54 I CA -1.080 60.276 61.300 0.094 0.000 1.045 54 I CB 2.171 40.191 38.000 0.033 0.000 1.236 54 I HN 0.464 nan 8.210 nan 0.000 0.429 55 K N 4.394 124.839 120.400 0.075 0.000 2.201 55 K HA 0.644 4.965 4.320 0.001 0.000 0.278 55 K C -0.787 175.832 176.600 0.031 0.000 1.027 55 K CA -0.586 55.738 56.287 0.062 0.000 0.909 55 K CB 1.399 33.931 32.500 0.052 0.000 1.062 55 K HN 0.676 nan 8.250 nan 0.000 0.465 56 V N 0.798 120.731 119.914 0.033 0.000 3.102 56 V HA 0.630 4.751 4.120 0.001 0.000 0.312 56 V C -0.973 175.117 176.094 -0.008 0.000 1.135 56 V CA -1.255 61.049 62.300 0.006 0.000 1.022 56 V CB 1.814 33.653 31.823 0.026 0.000 1.056 56 V HN 0.765 nan 8.190 nan 0.000 0.436 57 R N 1.593 122.052 120.500 -0.069 0.000 2.294 57 R HA 0.491 4.832 4.340 0.001 0.000 0.319 57 R C -0.687 175.603 176.300 -0.017 0.000 0.984 57 R CA -0.469 55.545 56.100 -0.144 0.000 0.861 57 R CB 1.844 31.777 30.300 -0.611 0.000 1.104 57 R HN 0.891 nan 8.270 nan 0.000 0.451 58 Q N 3.527 123.342 119.800 0.024 0.000 2.331 58 Q HA 0.198 4.539 4.340 0.001 0.000 0.257 58 Q C -1.433 174.558 176.000 -0.016 0.000 0.957 58 Q CA -0.413 55.425 55.803 0.059 0.000 0.923 58 Q CB 0.703 29.484 28.738 0.071 0.000 1.212 58 Q HN 0.537 nan 8.270 nan 0.000 0.443 59 Y N 2.544 122.914 120.300 0.116 0.000 2.331 59 Y HA 0.310 4.861 4.550 0.001 0.000 0.338 59 Y C -0.108 175.838 175.900 0.077 0.000 0.992 59 Y CA -0.771 57.399 58.100 0.117 0.000 1.121 59 Y CB 1.436 39.947 38.460 0.085 0.000 1.184 59 Y HN 0.583 nan 8.280 nan 0.000 0.469 60 D N 2.026 122.544 120.400 0.197 0.000 2.326 60 D HA 0.185 4.826 4.640 0.001 0.000 0.251 60 D C -0.432 175.938 176.300 0.117 0.000 1.023 60 D CA -0.449 53.627 54.000 0.126 0.000 0.966 60 D CB 1.214 42.063 40.800 0.081 0.000 1.156 60 D HN 0.574 nan 8.370 nan 0.000 0.494 61 Q N -0.160 119.689 119.800 0.081 0.000 2.452 61 Q HA -0.165 4.176 4.340 0.001 0.000 0.318 61 Q C -0.576 175.464 176.000 0.065 0.000 1.386 61 Q CA 0.390 56.231 55.803 0.064 0.000 0.872 61 Q CB -0.983 27.788 28.738 0.056 0.000 1.151 61 Q HN 0.341 nan 8.270 nan 0.000 0.417 62 I N 1.205 121.813 120.570 0.063 0.000 2.359 62 I HA 0.308 4.479 4.170 0.001 0.000 0.294 62 I C 0.772 176.905 176.117 0.026 0.000 0.987 62 I CA -0.664 60.661 61.300 0.042 0.000 1.225 62 I CB 1.223 39.244 38.000 0.035 0.000 1.366 62 I HN 0.213 nan 8.210 nan 0.000 0.466 63 L N 6.876 128.108 121.223 0.016 0.000 2.380 63 L HA 0.468 4.809 4.340 0.001 0.000 0.273 63 L C -0.052 176.822 176.870 0.007 0.000 1.138 63 L CA 0.030 54.878 54.840 0.013 0.000 0.832 63 L CB 1.055 43.120 42.059 0.010 0.000 1.124 63 L HN 0.496 nan 8.230 nan 0.000 0.454 64 I N 1.178 121.756 120.570 0.012 0.000 2.894 64 I HA 0.560 4.731 4.170 0.001 0.000 0.302 64 I C -0.550 175.579 176.117 0.020 0.000 1.188 64 I CA -0.189 61.117 61.300 0.011 0.000 1.014 64 I CB 2.271 40.278 38.000 0.011 0.000 1.242 64 I HN 0.681 nan 8.210 nan 0.000 0.430 65 E N 6.944 127.156 120.200 0.020 0.000 2.191 65 E HA 0.681 5.032 4.350 0.001 0.000 0.263 65 E C -1.498 175.126 176.600 0.041 0.000 0.881 65 E CA -0.427 55.992 56.400 0.032 0.000 0.757 65 E CB 1.887 31.597 29.700 0.018 0.000 1.147 65 E HN 0.539 nan 8.360 nan 0.000 0.414 66 I N 1.647 122.259 120.570 0.070 0.000 2.420 66 I HA 0.286 4.457 4.170 0.001 0.000 0.282 66 I C 0.453 176.641 176.117 0.118 0.000 1.019 66 I CA -0.846 60.495 61.300 0.067 0.000 1.130 66 I CB 1.669 39.696 38.000 0.045 0.000 1.262 66 I HN 0.875 nan 8.210 nan 0.000 0.454 67 C N 5.847 125.201 119.300 0.089 0.000 4.114 67 C HA -0.189 4.272 4.460 0.001 0.000 0.300 67 C C 1.589 176.687 174.990 0.180 0.000 1.423 67 C CA 0.796 59.881 59.018 0.112 0.000 2.034 67 C CB -2.288 25.509 27.740 0.096 0.000 1.299 67 C HN 1.371 nan 8.230 nan 0.000 0.727 68 G N 0.232 109.090 108.800 0.097 0.000 2.159 68 G HA2 -0.237 3.724 3.960 0.001 0.000 0.256 68 G HA3 -0.237 3.724 3.960 0.001 0.000 0.256 68 G C -0.330 174.500 174.900 -0.117 0.000 0.977 68 G CA 0.716 45.809 45.100 -0.011 0.000 0.652 68 G HN 1.097 nan 8.290 nan 0.000 0.531 69 H N 0.557 119.629 119.070 0.003 0.000 2.504 69 H HA 0.545 5.102 4.556 0.002 0.000 0.322 69 H C 0.364 175.694 175.328 0.003 0.000 1.055 69 H CA -0.434 55.617 56.048 0.004 0.000 1.231 69 H CB 1.005 30.770 29.762 0.005 0.000 1.417 69 H HN 0.207 nan 8.280 nan 0.000 0.472 70 K N 2.235 122.677 120.400 0.070 0.000 2.298 70 K HA 0.665 4.985 4.320 0.001 0.000 0.280 70 K C -0.431 176.204 176.600 0.058 0.000 1.032 70 K CA -0.385 55.931 56.287 0.048 0.000 0.958 70 K CB 1.147 33.658 32.500 0.019 0.000 0.978 70 K HN 0.660 nan 8.250 nan 0.000 0.472 71 A N 2.938 125.785 122.820 0.045 0.000 2.583 71 A HA 0.764 5.084 4.320 0.001 0.000 0.289 71 A C -1.690 175.912 177.584 0.030 0.000 1.151 71 A CA -0.771 51.289 52.037 0.039 0.000 0.695 71 A CB 1.213 20.238 19.000 0.040 0.000 1.290 71 A HN 0.729 nan 8.150 nan 0.000 0.419 72 I N -0.831 119.756 120.570 0.029 0.000 2.722 72 I HA 0.766 4.937 4.170 0.001 0.000 0.295 72 I C -0.078 176.058 176.117 0.031 0.000 1.161 72 I CA 0.344 61.662 61.300 0.029 0.000 1.032 72 I CB 2.224 40.241 38.000 0.028 0.000 1.244 72 I HN 1.450 nan 8.210 nan 0.000 0.421 73 G N 3.259 112.081 108.800 0.036 0.000 2.340 73 G HA2 0.282 4.243 3.960 0.001 0.000 0.299 73 G HA3 0.282 4.243 3.960 0.001 0.000 0.299 73 G C -1.390 173.542 174.900 0.054 0.000 1.291 73 G CA -0.620 44.504 45.100 0.040 0.000 0.841 73 G HN 0.508 nan 8.290 nan 0.000 0.500 74 T N 0.126 114.714 114.554 0.058 0.000 2.907 74 T HA 0.509 4.860 4.350 0.001 0.000 0.298 74 T C -0.101 174.646 174.700 0.078 0.000 1.017 74 T CA 0.061 62.209 62.100 0.079 0.000 1.118 74 T CB 1.263 70.173 68.868 0.070 0.000 0.948 74 T HN 0.616 nan 8.240 nan 0.000 0.531 75 V N 4.794 124.775 119.914 0.111 0.000 2.531 75 V HA 0.435 4.556 4.120 0.001 0.000 0.301 75 V C -0.248 175.934 176.094 0.146 0.000 1.034 75 V CA -0.899 61.458 62.300 0.095 0.000 0.865 75 V CB 1.626 33.482 31.823 0.054 0.000 0.995 75 V HN 0.694 nan 8.190 nan 0.000 0.424 76 L N 4.883 126.165 121.223 0.099 0.000 2.307 76 L HA 0.719 5.060 4.340 0.001 0.000 0.282 76 L C -0.634 176.281 176.870 0.075 0.000 1.051 76 L CA -0.779 54.122 54.840 0.100 0.000 0.804 76 L CB 1.745 43.840 42.059 0.060 0.000 1.197 76 L HN 0.332 nan 8.230 nan 0.000 0.431 77 V N 1.867 121.832 119.914 0.084 0.000 2.487 77 V HA 0.942 5.062 4.120 0.001 0.000 0.298 77 V C 0.306 176.395 176.094 -0.008 0.000 1.028 77 V CA -0.219 62.098 62.300 0.028 0.000 0.860 77 V CB 1.365 33.210 31.823 0.036 0.000 0.991 77 V HN 1.024 nan 8.190 nan 0.000 0.427 78 G N 5.120 113.909 108.800 -0.019 0.000 2.340 78 G HA2 0.427 4.388 3.960 0.001 0.000 0.299 78 G HA3 0.427 4.388 3.960 0.001 0.000 0.299 78 G C -3.157 171.731 174.900 -0.020 0.000 1.291 78 G CA -0.492 44.592 45.100 -0.025 0.000 0.841 78 G HN 0.387 nan 8.290 nan 0.000 0.500 79 P HA 0.196 nan 4.420 nan 0.000 0.225 79 P C 0.275 177.568 177.300 -0.012 0.000 1.768 79 P CA 0.231 63.324 63.100 -0.013 0.000 0.943 79 P CB -0.118 31.578 31.700 -0.007 0.000 1.936 80 T N 2.287 116.832 114.554 -0.015 0.000 2.907 80 T HA 0.206 4.557 4.350 0.001 0.000 0.298 80 T C -0.836 173.854 174.700 -0.017 0.000 1.017 80 T CA -1.542 60.547 62.100 -0.018 0.000 1.118 80 T CB 0.427 69.284 68.868 -0.019 0.000 0.948 80 T HN 0.114 nan 8.240 nan 0.000 0.531 81 P HA 0.116 nan 4.420 nan 0.000 0.223 81 P C 0.126 177.417 177.300 -0.015 0.000 1.151 81 P CA 0.406 63.497 63.100 -0.016 0.000 0.787 81 P CB 0.242 31.932 31.700 -0.017 0.000 0.788 82 V N 0.253 120.157 119.914 -0.016 0.000 2.888 82 V HA 0.349 4.470 4.120 0.001 0.000 0.309 82 V C -1.301 174.784 176.094 -0.015 0.000 1.114 82 V CA -1.087 61.204 62.300 -0.015 0.000 0.940 82 V CB 2.139 33.954 31.823 -0.014 0.000 1.021 82 V HN -0.169 nan 8.190 nan 0.000 0.426 83 N N 5.976 124.668 118.700 -0.013 0.000 2.475 83 N HA 0.359 5.100 4.740 0.001 0.000 0.267 83 N C -0.723 174.780 175.510 -0.011 0.000 1.169 83 N CA 0.044 53.086 53.050 -0.013 0.000 0.947 83 N CB 0.828 39.307 38.487 -0.012 0.000 1.061 83 N HN 0.491 nan 8.380 nan 0.000 0.466 84 I N 3.653 124.217 120.570 -0.011 0.000 2.436 84 I HA 0.311 4.482 4.170 0.001 0.000 0.289 84 I C -0.136 175.977 176.117 -0.007 0.000 1.010 84 I CA -0.625 60.668 61.300 -0.011 0.000 1.098 84 I CB 1.598 39.589 38.000 -0.015 0.000 1.266 84 I HN 0.200 nan 8.210 nan 0.000 0.434 85 I N 5.657 126.223 120.570 -0.006 0.000 2.297 85 I HA 0.361 4.531 4.170 0.001 0.000 0.291 85 I C 0.920 177.034 176.117 -0.006 0.000 1.033 85 I CA -0.064 61.233 61.300 -0.004 0.000 1.253 85 I CB 0.596 38.594 38.000 -0.004 0.000 1.396 85 I HN 0.563 nan 8.210 nan 0.000 0.476 86 G N 5.681 114.479 108.800 -0.002 0.000 2.531 86 G HA2 0.387 4.348 3.960 0.001 0.000 0.313 86 G HA3 0.387 4.348 3.960 0.001 0.000 0.313 86 G C 0.874 175.773 174.900 -0.001 0.000 1.238 86 G CA -0.556 44.542 45.100 -0.003 0.000 0.994 86 G HN 0.569 nan 8.290 nan 0.000 0.493 87 R N 0.116 120.615 120.500 -0.001 0.000 2.127 87 R HA -0.138 4.203 4.340 0.001 0.000 0.238 87 R C 2.375 178.677 176.300 0.003 0.000 1.134 87 R CA 1.424 57.524 56.100 -0.000 0.000 0.975 87 R CB -0.164 30.137 30.300 0.001 0.000 0.865 87 R HN 0.715 nan 8.270 nan 0.000 0.447 88 N N 1.194 119.899 118.700 0.008 0.000 2.272 88 N HA -0.195 4.546 4.740 0.001 0.000 0.185 88 N C 1.488 177.006 175.510 0.012 0.000 1.014 88 N CA 1.458 54.516 53.050 0.013 0.000 0.870 88 N CB -0.183 38.315 38.487 0.019 0.000 0.975 88 N HN 0.307 nan 8.380 nan 0.000 0.433 89 L N -0.279 120.949 121.223 0.009 0.000 2.537 89 L HA 0.241 4.582 4.340 0.001 0.000 0.224 89 L C 2.358 179.227 176.870 -0.002 0.000 1.065 89 L CA -0.063 54.782 54.840 0.008 0.000 0.860 89 L CB -0.044 42.022 42.059 0.011 0.000 1.086 89 L HN -0.032 nan 8.230 nan 0.000 0.482 90 L N 0.103 121.322 121.223 -0.008 0.000 2.127 90 L HA -0.193 4.148 4.340 0.001 0.000 0.211 90 L C 2.776 179.634 176.870 -0.021 0.000 1.089 90 L CA 1.914 56.742 54.840 -0.020 0.000 0.757 90 L CB -1.082 40.966 42.059 -0.018 0.000 0.899 90 L HN 0.445 nan 8.230 nan 0.000 0.434 91 T N -3.606 110.943 114.554 -0.009 0.000 2.788 91 T HA -0.194 4.157 4.350 0.001 0.000 0.268 91 T C 1.819 176.515 174.700 -0.007 0.000 1.044 91 T CA 0.792 62.887 62.100 -0.007 0.000 1.139 91 T CB -0.214 68.654 68.868 0.000 0.000 0.867 91 T HN 0.255 nan 8.240 nan 0.000 0.454 92 Q N 1.260 121.059 119.800 -0.001 0.000 2.297 92 Q HA 0.151 4.492 4.340 0.001 0.000 0.204 92 Q C 2.389 178.395 176.000 0.010 0.000 0.962 92 Q CA 0.923 56.732 55.803 0.010 0.000 0.879 92 Q CB -0.397 28.352 28.738 0.019 0.000 0.947 92 Q HN 0.890 nan 8.270 nan 0.000 0.462 93 I N -3.895 116.662 120.570 -0.020 0.000 3.793 93 I HA 0.344 4.515 4.170 0.001 0.000 0.315 93 I C 0.754 176.801 176.117 -0.116 0.000 1.275 93 I CA 0.581 61.837 61.300 -0.074 0.000 1.214 93 I CB -0.184 37.721 38.000 -0.158 0.000 1.018 93 I HN 0.114 nan 8.210 nan 0.000 0.439 94 G N 1.655 110.421 108.800 -0.057 0.000 2.198 94 G HA2 -0.304 3.657 3.960 0.001 0.000 0.257 94 G HA3 -0.304 3.657 3.960 0.001 0.000 0.257 94 G C 0.165 175.029 174.900 -0.061 0.000 1.042 94 G CA 0.115 45.187 45.100 -0.046 0.000 0.791 94 G HN 0.608 nan 8.290 nan 0.000 0.502 95 C N 1.939 121.200 119.300 -0.064 0.000 2.514 95 C HA 0.839 5.300 4.460 0.001 0.000 0.392 95 C C 1.120 176.094 174.990 -0.027 0.000 1.294 95 C CA 0.691 59.676 59.018 -0.055 0.000 1.957 95 C CB -0.255 27.450 27.740 -0.058 0.000 2.541 95 C HN 1.070 nan 8.230 nan 0.000 0.569 96 T N 4.543 119.087 114.554 -0.016 0.000 2.906 96 T HA 0.610 4.961 4.350 0.001 0.000 0.295 96 T C -0.788 173.922 174.700 0.017 0.000 1.075 96 T CA -0.803 61.298 62.100 0.001 0.000 1.005 96 T CB 1.013 69.880 68.868 -0.001 0.000 1.136 96 T HN 0.607 nan 8.240 nan 0.000 0.498 97 L N 2.251 123.499 121.223 0.041 0.000 2.312 97 L HA 0.528 4.869 4.340 0.001 0.000 0.281 97 L C 0.187 177.126 176.870 0.117 0.000 1.070 97 L CA -0.729 54.161 54.840 0.084 0.000 0.805 97 L CB 0.722 42.851 42.059 0.116 0.000 1.174 97 L HN 0.668 nan 8.230 nan 0.000 0.434 98 N N 3.756 122.547 118.700 0.152 0.000 2.371 98 N HA 0.603 5.344 4.740 0.001 0.000 0.291 98 N C -1.246 174.406 175.510 0.236 0.000 1.053 98 N CA -0.315 52.800 53.050 0.108 0.000 0.870 98 N CB 2.704 41.213 38.487 0.036 0.000 1.503 98 N HN 0.377 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.985 58.000 -0.024 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574