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 2qi4_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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.715 31.700 0.026 0.000 0.726 2 Q N 0.534 120.343 119.800 0.016 0.000 2.330 2 Q HA 0.710 5.049 4.340 -0.002 0.000 0.269 2 Q C -1.235 174.775 176.000 0.017 0.000 1.022 2 Q CA -0.677 55.133 55.803 0.013 0.000 0.796 2 Q CB 1.254 30.003 28.738 0.019 0.000 1.271 2 Q HN 0.412 nan 8.270 nan 0.000 0.450 3 I N 3.908 124.482 120.570 0.007 0.000 2.382 3 I HA 0.277 4.446 4.170 -0.002 0.000 0.286 3 I C 0.416 176.531 176.117 -0.004 0.000 1.002 3 I CA -0.694 60.611 61.300 0.009 0.000 1.135 3 I CB 1.757 39.756 38.000 -0.001 0.000 1.288 3 I HN 0.688 nan 8.210 nan 0.000 0.448 4 T N 3.496 118.058 114.554 0.013 0.000 2.816 4 T HA 0.483 4.832 4.350 -0.002 0.000 0.282 4 T C 0.450 175.104 174.700 -0.076 0.000 0.993 4 T CA -0.567 61.503 62.100 -0.050 0.000 0.994 4 T CB 1.378 70.249 68.868 0.004 0.000 1.025 4 T HN 0.482 nan 8.240 nan 0.000 0.529 5 L N -0.335 120.752 121.223 -0.226 0.000 3.066 5 L HA 0.328 4.667 4.340 -0.002 0.000 0.265 5 L C 1.212 177.996 176.870 -0.143 0.000 1.232 5 L CA -0.593 54.147 54.840 -0.166 0.000 1.031 5 L CB -0.216 41.730 42.059 -0.188 0.000 1.379 5 L HN 0.772 nan 8.230 nan 0.000 0.563 6 W N 1.891 123.183 121.300 -0.012 0.000 2.342 6 W HA -0.165 4.494 4.660 -0.001 0.000 0.297 6 W C 1.420 177.931 176.519 -0.012 0.000 1.213 6 W CA 0.706 58.044 57.345 -0.012 0.000 1.251 6 W CB 0.055 29.509 29.460 -0.009 0.000 1.136 6 W HN 0.150 nan 8.180 nan 0.000 0.526 7 K N -0.264 120.263 120.400 0.211 0.000 2.346 7 K HA 0.533 4.852 4.320 -0.002 0.000 0.238 7 K C -0.241 176.394 176.600 0.058 0.000 1.039 7 K CA -1.021 55.335 56.287 0.115 0.000 0.861 7 K CB 0.848 33.407 32.500 0.099 0.000 1.278 7 K HN -0.278 nan 8.250 nan 0.000 0.460 8 R N 1.236 121.757 120.500 0.036 0.000 2.522 8 R HA 0.067 4.406 4.340 -0.002 0.000 0.284 8 R C -1.902 174.406 176.300 0.013 0.000 1.032 8 R CA -1.244 54.865 56.100 0.015 0.000 1.049 8 R CB -0.020 30.286 30.300 0.010 0.000 0.956 8 R HN 0.490 nan 8.270 nan 0.000 0.422 9 P HA 0.069 nan 4.420 nan 0.000 0.230 9 P C -0.654 176.645 177.300 -0.003 0.000 1.791 9 P CA 0.165 63.264 63.100 -0.001 0.000 1.020 9 P CB 0.046 31.738 31.700 -0.013 0.000 1.977 10 L N 2.406 123.631 121.223 0.003 0.000 2.326 10 L HA 0.453 4.792 4.340 -0.002 0.000 0.278 10 L C 0.915 177.786 176.870 0.002 0.000 1.092 10 L CA -0.662 54.179 54.840 0.001 0.000 0.810 10 L CB 1.379 43.441 42.059 0.004 0.000 1.153 10 L HN 0.097 nan 8.230 nan 0.000 0.439 11 V N -0.733 119.180 119.914 -0.001 0.000 3.130 11 V HA 0.580 4.700 4.120 -0.002 0.000 0.310 11 V C -0.144 175.951 176.094 0.002 0.000 1.158 11 V CA -0.701 61.600 62.300 0.001 0.000 1.029 11 V CB 1.942 33.763 31.823 -0.004 0.000 1.057 11 V HN 0.624 nan 8.190 nan 0.000 0.436 12 T N 4.158 118.716 114.554 0.006 0.000 2.794 12 T HA 0.652 5.001 4.350 -0.002 0.000 0.296 12 T C 0.028 174.732 174.700 0.007 0.000 0.949 12 T CA 0.203 62.306 62.100 0.006 0.000 1.101 12 T CB 0.241 69.114 68.868 0.008 0.000 0.905 12 T HN 0.933 nan 8.240 nan 0.000 0.516 13 I N 0.410 120.982 120.570 0.003 0.000 2.797 13 I HA 0.813 4.982 4.170 -0.002 0.000 0.307 13 I C -0.406 175.711 176.117 -0.000 0.000 1.033 13 I CA -1.493 59.809 61.300 0.003 0.000 1.071 13 I CB 2.182 40.182 38.000 -0.001 0.000 1.255 13 I HN 0.403 nan 8.210 nan 0.000 0.445 14 R N 4.446 124.946 120.500 0.001 0.000 2.532 14 R HA 0.722 5.061 4.340 -0.002 0.000 0.297 14 R C -1.847 174.447 176.300 -0.010 0.000 0.984 14 R CA -0.696 55.401 56.100 -0.004 0.000 0.884 14 R CB 2.058 32.358 30.300 -0.000 0.000 1.182 14 R HN 0.925 nan 8.270 nan 0.000 0.442 15 I N 4.803 125.361 120.570 -0.020 0.000 2.500 15 I HA 0.517 4.686 4.170 -0.002 0.000 0.286 15 I C 0.456 176.552 176.117 -0.035 0.000 1.063 15 I CA 0.269 61.551 61.300 -0.029 0.000 1.062 15 I CB 1.514 39.488 38.000 -0.043 0.000 1.223 15 I HN 0.915 nan 8.210 nan 0.000 0.435 16 G N 5.125 113.907 108.800 -0.030 0.000 2.627 16 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.312 16 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.312 16 G C 0.684 175.572 174.900 -0.019 0.000 1.299 16 G CA 0.296 45.381 45.100 -0.025 0.000 0.989 16 G HN 1.421 nan 8.290 nan 0.000 0.547 17 G N -0.167 108.621 108.800 -0.019 0.000 3.591 17 G HA2 0.473 4.432 3.960 -0.002 0.000 0.282 17 G HA3 0.473 4.432 3.960 -0.002 0.000 0.282 17 G C 0.384 175.274 174.900 -0.017 0.000 1.238 17 G CA 0.349 45.441 45.100 -0.015 0.000 0.993 17 G HN 0.571 nan 8.290 nan 0.000 0.542 18 Q N 0.459 120.246 119.800 -0.022 0.000 2.307 18 Q HA 0.454 4.793 4.340 -0.002 0.000 0.262 18 Q C -1.129 174.860 176.000 -0.018 0.000 0.961 18 Q CA -0.607 55.183 55.803 -0.022 0.000 0.882 18 Q CB 2.691 31.410 28.738 -0.031 0.000 1.264 18 Q HN 0.071 nan 8.270 nan 0.000 0.446 19 L N 3.043 124.257 121.223 -0.014 0.000 2.309 19 L HA 0.452 4.791 4.340 -0.002 0.000 0.282 19 L C -0.094 176.769 176.870 -0.011 0.000 1.036 19 L CA -0.047 54.788 54.840 -0.010 0.000 0.806 19 L CB 0.992 43.048 42.059 -0.006 0.000 1.220 19 L HN 0.285 nan 8.230 nan 0.000 0.429 20 K N 2.466 122.860 120.400 -0.010 0.000 2.477 20 K HA 0.481 4.800 4.320 -0.002 0.000 0.255 20 K C -1.080 175.516 176.600 -0.007 0.000 0.952 20 K CA -0.882 55.399 56.287 -0.011 0.000 0.826 20 K CB 2.348 34.839 32.500 -0.016 0.000 1.331 20 K HN 0.337 nan 8.250 nan 0.000 0.437 21 E N 0.981 121.177 120.200 -0.007 0.000 2.227 21 E HA 0.571 4.920 4.350 -0.002 0.000 0.282 21 E C -0.772 175.824 176.600 -0.007 0.000 1.015 21 E CA -0.526 55.871 56.400 -0.005 0.000 0.823 21 E CB 1.794 31.492 29.700 -0.003 0.000 1.081 21 E HN 0.632 nan 8.360 nan 0.000 0.396 22 A N 3.384 126.200 122.820 -0.007 0.000 2.515 22 A HA 0.562 4.881 4.320 -0.002 0.000 0.298 22 A C -0.790 176.789 177.584 -0.009 0.000 1.059 22 A CA -0.732 51.300 52.037 -0.009 0.000 0.698 22 A CB 0.978 19.973 19.000 -0.010 0.000 1.289 22 A HN 0.537 nan 8.150 nan 0.000 0.404 23 L N 1.838 123.054 121.223 -0.011 0.000 2.367 23 L HA 0.263 4.602 4.340 -0.002 0.000 0.275 23 L C -0.442 176.419 176.870 -0.015 0.000 1.129 23 L CA -0.253 54.579 54.840 -0.012 0.000 0.839 23 L CB 0.763 42.814 42.059 -0.014 0.000 1.133 23 L HN 0.578 nan 8.230 nan 0.000 0.453 24 L N 3.902 125.114 121.223 -0.018 0.000 2.342 24 L HA 0.181 4.520 4.340 -0.002 0.000 0.285 24 L C -0.285 176.572 176.870 -0.022 0.000 1.095 24 L CA 0.060 54.887 54.840 -0.022 0.000 0.843 24 L CB 0.236 42.279 42.059 -0.027 0.000 1.201 24 L HN 0.521 nan 8.230 nan 0.000 0.445 25 D N 1.842 122.230 120.400 -0.020 0.000 2.454 25 D HA 0.107 4.746 4.640 -0.002 0.000 0.247 25 D C 1.193 177.482 176.300 -0.019 0.000 1.129 25 D CA -0.385 53.603 54.000 -0.021 0.000 0.877 25 D CB 1.477 42.265 40.800 -0.021 0.000 1.082 25 D HN 0.556 nan 8.370 nan 0.000 0.537 26 T N -0.243 114.299 114.554 -0.019 0.000 3.007 26 T HA 0.006 4.355 4.350 -0.002 0.000 0.270 26 T C 1.741 176.432 174.700 -0.015 0.000 1.107 26 T CA 0.767 62.858 62.100 -0.014 0.000 1.118 26 T CB 0.033 68.894 68.868 -0.011 0.000 0.889 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 G N 0.752 109.540 108.800 -0.021 0.000 2.813 27 G HA2 0.455 4.414 3.960 -0.002 0.000 0.209 27 G HA3 0.455 4.414 3.960 -0.002 0.000 0.209 27 G C 0.511 175.397 174.900 -0.024 0.000 1.150 27 G CA 0.052 45.138 45.100 -0.024 0.000 0.785 27 G HN 0.819 nan 8.290 nan 0.000 0.535 28 A N 0.623 123.430 122.820 -0.021 0.000 2.249 28 A HA 0.512 4.831 4.320 -0.002 0.000 0.314 28 A C 0.734 178.312 177.584 -0.011 0.000 1.290 28 A CA -0.470 51.556 52.037 -0.019 0.000 0.893 28 A CB 0.706 19.695 19.000 -0.018 0.000 1.165 28 A HN 0.055 nan 8.150 nan 0.000 0.530 29 D N 1.097 121.492 120.400 -0.009 0.000 2.117 29 D HA -0.062 4.577 4.640 -0.002 0.000 0.197 29 D C 0.001 176.304 176.300 0.005 0.000 0.987 29 D CA 1.585 55.584 54.000 -0.000 0.000 0.829 29 D CB 0.209 41.011 40.800 0.003 0.000 0.961 29 D HN 0.598 nan 8.370 nan 0.000 0.460 30 D N -0.646 119.757 120.400 0.006 0.000 2.374 30 D HA 0.275 4.914 4.640 -0.002 0.000 0.239 30 D C -0.344 175.962 176.300 0.010 0.000 0.991 30 D CA -0.325 53.683 54.000 0.014 0.000 0.960 30 D CB 1.422 42.235 40.800 0.022 0.000 1.284 30 D HN -0.270 nan 8.370 nan 0.000 0.512 31 T N 0.497 115.062 114.554 0.017 0.000 2.767 31 T HA 0.441 4.790 4.350 -0.002 0.000 0.288 31 T C -0.173 174.538 174.700 0.018 0.000 0.963 31 T CA -0.470 61.638 62.100 0.013 0.000 1.019 31 T CB 0.740 69.618 68.868 0.016 0.000 0.923 31 T HN 0.018 nan 8.240 nan 0.000 0.468 32 V N 5.677 125.595 119.914 0.008 0.000 2.407 32 V HA 0.492 4.611 4.120 -0.002 0.000 0.291 32 V C -0.282 175.812 176.094 -0.001 0.000 1.018 32 V CA -0.858 61.446 62.300 0.008 0.000 0.842 32 V CB 1.268 33.091 31.823 -0.000 0.000 0.996 32 V HN 0.726 nan 8.190 nan 0.000 0.426 33 L N 3.708 124.930 121.223 -0.001 0.000 2.334 33 L HA 0.588 4.927 4.340 -0.002 0.000 0.273 33 L C 0.684 177.542 176.870 -0.019 0.000 1.013 33 L CA -0.775 54.056 54.840 -0.015 0.000 0.816 33 L CB 1.952 43.995 42.059 -0.026 0.000 1.278 33 L HN 0.830 nan 8.230 nan 0.000 0.431 34 E N 0.712 120.898 120.200 -0.024 0.000 2.438 34 E HA -0.064 4.285 4.350 -0.002 0.000 0.261 34 E C -0.370 176.208 176.600 -0.036 0.000 1.103 34 E CA -0.629 55.755 56.400 -0.026 0.000 0.959 34 E CB 0.574 30.260 29.700 -0.024 0.000 0.958 34 E HN 0.436 nan 8.360 nan 0.000 0.447 35 E N 2.302 122.480 120.200 -0.036 0.000 2.652 35 E HA -0.034 4.315 4.350 -0.002 0.000 0.255 35 E C -0.573 175.994 176.600 -0.055 0.000 0.952 35 E CA 0.842 57.215 56.400 -0.046 0.000 0.947 35 E CB 0.046 29.723 29.700 -0.040 0.000 0.912 35 E HN 0.531 nan 8.360 nan 0.000 0.489 36 M N 2.388 121.943 119.600 -0.075 0.000 2.471 36 M HA 0.344 4.823 4.480 -0.002 0.000 0.284 36 M C -0.972 175.259 176.300 -0.115 0.000 1.203 36 M CA -0.645 54.602 55.300 -0.088 0.000 0.915 36 M CB 1.679 34.220 32.600 -0.099 0.000 1.734 36 M HN 0.285 nan 8.290 nan 0.000 0.485 37 N N 3.189 121.834 118.700 -0.092 0.000 3.188 37 N HA 0.348 5.087 4.740 -0.002 0.000 0.279 37 N C -1.213 174.233 175.510 -0.105 0.000 1.213 37 N CA -0.310 52.696 53.050 -0.075 0.000 1.138 37 N CB 0.391 38.860 38.487 -0.031 0.000 1.417 37 N HN 0.650 nan 8.380 nan 0.000 0.526 38 L N 2.783 123.858 121.223 -0.246 0.000 2.439 38 L HA 0.295 4.634 4.340 -0.002 0.000 0.269 38 L C -1.562 175.242 176.870 -0.110 0.000 1.179 38 L CA -1.506 53.134 54.840 -0.333 0.000 0.828 38 L CB 0.209 41.765 42.059 -0.837 0.000 1.106 38 L HN 0.318 nan 8.230 nan 0.000 0.467 39 P HA 0.330 nan 4.420 nan 0.000 0.274 39 P C 0.054 177.480 177.300 0.210 0.000 1.231 39 P CA 0.173 63.327 63.100 0.090 0.000 0.790 39 P CB 1.182 32.911 31.700 0.049 0.000 0.951 40 G N -1.111 107.840 108.800 0.252 0.000 2.566 40 G HA2 0.282 4.241 3.960 -0.002 0.000 0.599 40 G HA3 0.282 4.241 3.960 -0.002 0.000 0.599 40 G C -0.446 174.652 174.900 0.329 0.000 1.292 40 G CA -0.275 44.978 45.100 0.255 0.000 0.922 40 G HN 0.672 nan 8.290 nan 0.000 0.514 41 K N -0.274 120.237 120.400 0.185 0.000 2.258 41 K HA 0.696 5.015 4.320 -0.002 0.000 0.264 41 K C 0.433 177.058 176.600 0.040 0.000 1.007 41 K CA 0.877 57.186 56.287 0.037 0.000 0.941 41 K CB 0.514 32.992 32.500 -0.037 0.000 0.966 41 K HN 1.967 nan 8.250 nan 0.000 0.480 42 W N -2.566 118.586 121.300 -0.248 0.000 3.025 42 W HA 0.726 5.385 4.660 -0.000 0.000 0.343 42 W C -0.594 175.780 176.519 -0.242 0.000 1.246 42 W CA -0.574 56.512 57.345 -0.432 0.000 1.178 42 W CB 0.464 29.343 29.460 -0.967 0.000 1.463 42 W HN 0.885 nan 8.180 nan 0.000 0.578 43 K N 1.797 122.256 120.400 0.098 0.000 2.422 43 K HA 0.717 5.036 4.320 -0.002 0.000 0.251 43 K C -3.016 173.753 176.600 0.281 0.000 0.933 43 K CA -1.583 54.730 56.287 0.042 0.000 0.798 43 K CB 1.388 33.881 32.500 -0.011 0.000 1.238 43 K HN 0.338 nan 8.250 nan 0.000 0.428 44 P HA 0.397 nan 4.420 nan 0.000 0.275 44 P C -1.016 176.363 177.300 0.131 0.000 1.228 44 P CA -0.198 63.057 63.100 0.257 0.000 0.786 44 P CB 1.001 32.836 31.700 0.226 0.000 0.927 45 K N 1.659 122.126 120.400 0.113 0.000 2.575 45 K HA 0.525 4.844 4.320 -0.002 0.000 0.279 45 K C -1.220 175.440 176.600 0.099 0.000 0.969 45 K CA -0.744 55.597 56.287 0.091 0.000 0.868 45 K CB 1.456 34.009 32.500 0.087 0.000 1.457 45 K HN 0.281 nan 8.250 nan 0.000 0.426 46 M N 4.343 124.014 119.600 0.119 0.000 2.436 46 M HA 0.491 4.970 4.480 -0.002 0.000 0.331 46 M C -0.294 176.178 176.300 0.287 0.000 1.135 46 M CA -0.789 54.631 55.300 0.199 0.000 0.987 46 M CB 0.870 33.564 32.600 0.157 0.000 1.687 46 M HN 0.613 nan 8.290 nan 0.000 0.445 47 I N -0.798 119.943 120.570 0.285 0.000 2.647 47 I HA 0.965 5.134 4.170 -0.002 0.000 0.295 47 I C -0.132 175.851 176.117 -0.224 0.000 1.078 47 I CA -0.828 60.540 61.300 0.113 0.000 1.048 47 I CB 2.382 40.396 38.000 0.023 0.000 1.239 47 I HN 0.645 nan 8.210 nan 0.000 0.421 48 G N 2.377 110.747 108.800 -0.718 0.000 2.416 48 G HA2 0.792 4.751 3.960 -0.002 0.000 0.329 48 G HA3 0.792 4.751 3.960 -0.002 0.000 0.329 48 G C -0.587 173.954 174.900 -0.598 0.000 1.173 48 G CA -0.519 43.730 45.100 -1.419 0.000 0.929 48 G HN 1.128 nan 8.290 nan 0.000 0.475 49 G N -0.218 108.310 108.800 -0.453 0.000 2.846 49 G HA2 0.475 4.434 3.960 -0.002 0.000 0.299 49 G HA3 0.475 4.434 3.960 -0.002 0.000 0.299 49 G C -0.761 174.040 174.900 -0.165 0.000 1.242 49 G CA -0.995 43.964 45.100 -0.234 0.000 0.800 49 G HN 0.699 nan 8.290 nan 0.000 0.538 50 I N 1.649 122.159 120.570 -0.100 0.000 2.668 50 I HA 0.286 4.455 4.170 -0.002 0.000 0.285 50 I C 1.550 177.636 176.117 -0.052 0.000 1.168 50 I CA 2.088 63.350 61.300 -0.063 0.000 1.424 50 I CB 0.707 38.679 38.000 -0.045 0.000 1.377 50 I HN 1.179 nan 8.210 nan 0.000 0.560 51 G N 3.604 112.386 108.800 -0.031 0.000 2.234 51 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.235 51 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.235 51 G C 0.503 175.410 174.900 0.011 0.000 0.997 51 G CA -0.208 44.887 45.100 -0.009 0.000 0.623 51 G HN 1.515 nan 8.290 nan 0.000 0.514 52 G N -1.240 107.552 108.800 -0.012 0.000 2.265 52 G HA2 0.411 4.370 3.960 -0.002 0.000 0.246 52 G HA3 0.411 4.370 3.960 -0.002 0.000 0.246 52 G C -0.653 174.226 174.900 -0.034 0.000 1.299 52 G CA -0.117 45.025 45.100 0.068 0.000 1.117 52 G HN 1.060 nan 8.290 nan 0.000 0.485 53 F N 0.919 120.871 119.950 0.003 0.000 2.470 53 F HA 0.824 5.350 4.527 -0.001 0.000 0.329 53 F C 0.991 176.793 175.800 0.004 0.000 1.072 53 F CA -0.394 57.608 58.000 0.004 0.000 0.989 53 F CB 1.803 40.807 39.000 0.006 0.000 1.193 53 F HN 0.637 nan 8.300 nan 0.000 0.481 54 I N -0.787 119.884 120.570 0.168 0.000 2.892 54 I HA 0.603 4.772 4.170 -0.002 0.000 0.306 54 I C -1.122 175.065 176.117 0.117 0.000 1.078 54 I CA -1.195 60.169 61.300 0.107 0.000 1.032 54 I CB 2.172 40.199 38.000 0.045 0.000 1.229 54 I HN 0.445 nan 8.210 nan 0.000 0.435 55 K N 3.672 124.118 120.400 0.078 0.000 2.201 55 K HA 0.673 4.992 4.320 -0.002 0.000 0.278 55 K C -0.805 175.817 176.600 0.036 0.000 1.027 55 K CA -0.587 55.739 56.287 0.066 0.000 0.909 55 K CB 1.428 33.959 32.500 0.051 0.000 1.062 55 K HN 0.672 nan 8.250 nan 0.000 0.465 56 V N 0.644 120.582 119.914 0.040 0.000 3.102 56 V HA 0.642 4.761 4.120 -0.002 0.000 0.312 56 V C -1.066 175.026 176.094 -0.003 0.000 1.135 56 V CA -1.224 61.083 62.300 0.012 0.000 1.022 56 V CB 1.897 33.740 31.823 0.033 0.000 1.056 56 V HN 0.765 nan 8.190 nan 0.000 0.436 57 R N 1.614 122.073 120.500 -0.069 0.000 2.343 57 R HA 0.466 4.805 4.340 -0.002 0.000 0.320 57 R C -0.725 175.559 176.300 -0.027 0.000 0.956 57 R CA -0.453 55.560 56.100 -0.145 0.000 0.836 57 R CB 1.933 31.831 30.300 -0.671 0.000 1.151 57 R HN 0.899 nan 8.270 nan 0.000 0.450 58 Q N 3.559 123.383 119.800 0.041 0.000 2.314 58 Q HA 0.167 4.506 4.340 -0.002 0.000 0.257 58 Q C -1.360 174.639 176.000 -0.002 0.000 0.975 58 Q CA -0.248 55.595 55.803 0.066 0.000 0.933 58 Q CB 0.582 29.367 28.738 0.078 0.000 1.195 58 Q HN 0.493 nan 8.270 nan 0.000 0.426 59 Y N 2.421 122.793 120.300 0.120 0.000 2.341 59 Y HA 0.314 4.864 4.550 -0.001 0.000 0.337 59 Y C -0.139 175.809 175.900 0.079 0.000 1.014 59 Y CA -0.753 57.419 58.100 0.121 0.000 1.111 59 Y CB 1.500 40.011 38.460 0.085 0.000 1.194 59 Y HN 0.582 nan 8.280 nan 0.000 0.462 60 D N 2.420 122.946 120.400 0.210 0.000 2.217 60 D HA 0.167 4.806 4.640 -0.002 0.000 0.248 60 D C -0.324 176.046 176.300 0.117 0.000 1.008 60 D CA -0.243 53.836 54.000 0.131 0.000 0.914 60 D CB 1.289 42.141 40.800 0.086 0.000 1.182 60 D HN 0.472 nan 8.370 nan 0.000 0.451 61 Q N 0.350 120.199 119.800 0.082 0.000 2.451 61 Q HA -0.165 4.174 4.340 -0.002 0.000 0.305 61 Q C -0.620 175.416 176.000 0.060 0.000 1.345 61 Q CA 0.624 56.464 55.803 0.062 0.000 0.854 61 Q CB -1.042 27.728 28.738 0.053 0.000 1.162 61 Q HN 0.411 nan 8.270 nan 0.000 0.440 62 I N 1.682 122.288 120.570 0.060 0.000 2.325 62 I HA 0.263 4.432 4.170 -0.002 0.000 0.291 62 I C -1.818 174.312 176.117 0.022 0.000 1.019 62 I CA -2.314 59.008 61.300 0.035 0.000 1.302 62 I CB 0.796 38.810 38.000 0.023 0.000 1.401 62 I HN -0.097 nan 8.210 nan 0.000 0.485 63 P HA 0.390 nan 4.420 nan 0.000 0.275 63 P C -0.649 176.654 177.300 0.005 0.000 1.227 63 P CA -0.282 62.826 63.100 0.012 0.000 0.781 63 P CB 1.274 32.981 31.700 0.011 0.000 0.906 64 I N 1.054 121.631 120.570 0.011 0.000 2.656 64 I HA 0.384 4.553 4.170 -0.002 0.000 0.292 64 I C -1.344 174.785 176.117 0.019 0.000 1.144 64 I CA -0.895 60.410 61.300 0.008 0.000 1.038 64 I CB 2.212 40.216 38.000 0.006 0.000 1.244 64 I HN 0.074 nan 8.210 nan 0.000 0.420 65 E N 7.407 127.618 120.200 0.018 0.000 2.151 65 E HA 0.618 4.967 4.350 -0.002 0.000 0.275 65 E C -1.111 175.511 176.600 0.036 0.000 0.936 65 E CA -0.056 56.362 56.400 0.032 0.000 0.777 65 E CB 1.642 31.356 29.700 0.023 0.000 1.108 65 E HN 0.500 nan 8.360 nan 0.000 0.401 66 I N 2.383 122.988 120.570 0.059 0.000 2.411 66 I HA 0.182 4.351 4.170 -0.002 0.000 0.284 66 I C -0.344 175.821 176.117 0.081 0.000 1.012 66 I CA -0.869 60.458 61.300 0.045 0.000 1.119 66 I CB 1.189 39.198 38.000 0.015 0.000 1.261 66 I HN 0.598 nan 8.210 nan 0.000 0.448 67 C N 5.110 124.451 119.300 0.067 0.000 4.114 67 C HA -0.166 4.293 4.460 -0.002 0.000 0.300 67 C C 1.691 176.790 174.990 0.181 0.000 1.423 67 C CA 0.673 59.749 59.018 0.098 0.000 2.034 67 C CB -2.608 25.174 27.740 0.072 0.000 1.299 67 C HN 1.316 nan 8.230 nan 0.000 0.727 68 G N -1.541 107.330 108.800 0.118 0.000 2.253 68 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.251 68 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.251 68 G C -0.201 174.718 174.900 0.032 0.000 0.998 68 G CA 0.666 45.804 45.100 0.063 0.000 0.621 68 G HN 0.839 nan 8.290 nan 0.000 0.524 69 H N 1.217 120.288 119.070 0.002 0.000 2.610 69 H HA 0.564 5.119 4.556 -0.002 0.000 0.336 69 H C 0.633 175.963 175.328 0.002 0.000 1.087 69 H CA 0.227 56.276 56.048 0.002 0.000 1.405 69 H CB 0.756 30.520 29.762 0.003 0.000 1.460 69 H HN 0.254 nan 8.280 nan 0.000 0.538 70 K N 1.952 122.403 120.400 0.084 0.000 2.234 70 K HA 0.643 4.962 4.320 -0.002 0.000 0.282 70 K C -0.523 176.115 176.600 0.062 0.000 1.039 70 K CA -0.562 55.757 56.287 0.053 0.000 0.928 70 K CB 1.338 33.851 32.500 0.022 0.000 1.039 70 K HN 0.658 nan 8.250 nan 0.000 0.470 71 A N 3.372 126.220 122.820 0.047 0.000 2.479 71 A HA 0.823 5.142 4.320 -0.002 0.000 0.296 71 A C -1.361 176.240 177.584 0.029 0.000 1.121 71 A CA -0.820 51.240 52.037 0.038 0.000 0.743 71 A CB 1.201 20.222 19.000 0.035 0.000 1.323 71 A HN 0.789 nan 8.150 nan 0.000 0.415 72 I N 0.073 120.660 120.570 0.028 0.000 2.649 72 I HA 0.669 4.838 4.170 -0.002 0.000 0.289 72 I C -0.180 175.956 176.117 0.031 0.000 1.222 72 I CA 0.478 61.794 61.300 0.027 0.000 1.046 72 I CB 1.846 39.861 38.000 0.026 0.000 1.272 72 I HN 1.338 nan 8.210 nan 0.000 0.425 73 G N 3.626 112.447 108.800 0.036 0.000 2.348 73 G HA2 0.253 4.212 3.960 -0.002 0.000 0.296 73 G HA3 0.253 4.212 3.960 -0.002 0.000 0.296 73 G C -1.317 173.616 174.900 0.055 0.000 1.258 73 G CA -0.552 44.573 45.100 0.041 0.000 0.868 73 G HN 0.451 nan 8.290 nan 0.000 0.488 74 T N 0.718 115.307 114.554 0.058 0.000 2.851 74 T HA 0.494 4.843 4.350 -0.002 0.000 0.298 74 T C 0.327 175.073 174.700 0.077 0.000 0.977 74 T CA 0.415 62.562 62.100 0.078 0.000 1.126 74 T CB 0.820 69.729 68.868 0.068 0.000 0.916 74 T HN 1.538 nan 8.240 nan 0.000 0.529 75 V N 2.735 122.715 119.914 0.110 0.000 2.656 75 V HA 0.679 4.798 4.120 -0.002 0.000 0.307 75 V C -0.769 175.411 176.094 0.145 0.000 1.051 75 V CA -1.171 61.187 62.300 0.095 0.000 0.893 75 V CB 1.452 33.309 31.823 0.056 0.000 0.999 75 V HN 0.737 nan 8.190 nan 0.000 0.426 76 L N 4.826 126.108 121.223 0.099 0.000 2.282 76 L HA 0.693 5.032 4.340 -0.002 0.000 0.288 76 L C -0.525 176.393 176.870 0.079 0.000 1.033 76 L CA -0.745 54.154 54.840 0.098 0.000 0.807 76 L CB 1.761 43.857 42.059 0.061 0.000 1.209 76 L HN 0.533 nan 8.230 nan 0.000 0.423 77 V N 2.517 122.489 119.914 0.097 0.000 2.448 77 V HA 0.921 5.040 4.120 -0.002 0.000 0.295 77 V C 0.402 176.494 176.094 -0.003 0.000 1.025 77 V CA -0.213 62.113 62.300 0.045 0.000 0.859 77 V CB 1.351 33.218 31.823 0.072 0.000 0.988 77 V HN 1.000 nan 8.190 nan 0.000 0.431 78 G N 5.151 113.942 108.800 -0.015 0.000 2.428 78 G HA2 0.469 4.428 3.960 -0.002 0.000 0.304 78 G HA3 0.469 4.428 3.960 -0.002 0.000 0.304 78 G C -3.136 171.753 174.900 -0.018 0.000 1.303 78 G CA -0.568 44.518 45.100 -0.024 0.000 0.825 78 G HN 0.384 nan 8.290 nan 0.000 0.484 79 P HA 0.193 nan 4.420 nan 0.000 0.225 79 P C 0.210 177.505 177.300 -0.008 0.000 1.768 79 P CA 0.252 63.345 63.100 -0.011 0.000 0.943 79 P CB -0.087 31.609 31.700 -0.006 0.000 1.936 80 T N 1.875 116.423 114.554 -0.011 0.000 2.889 80 T HA 0.275 4.624 4.350 -0.002 0.000 0.291 80 T C -1.248 173.444 174.700 -0.013 0.000 0.995 80 T CA -2.012 60.081 62.100 -0.012 0.000 1.092 80 T CB 0.704 69.564 68.868 -0.013 0.000 0.954 80 T HN 0.043 nan 8.240 nan 0.000 0.506 81 P HA 0.121 nan 4.420 nan 0.000 0.229 81 P C -0.248 177.045 177.300 -0.012 0.000 1.160 81 P CA 0.352 63.445 63.100 -0.011 0.000 0.777 81 P CB 0.205 31.899 31.700 -0.011 0.000 0.814 82 V N 0.258 120.164 119.914 -0.013 0.000 2.888 82 V HA 0.256 4.376 4.120 -0.002 0.000 0.309 82 V C -0.216 175.869 176.094 -0.014 0.000 1.114 82 V CA -1.060 61.232 62.300 -0.013 0.000 0.940 82 V CB 2.120 33.935 31.823 -0.013 0.000 1.021 82 V HN -0.099 nan 8.190 nan 0.000 0.426 83 N N 3.173 121.865 118.700 -0.013 0.000 2.497 83 N HA 0.475 5.214 4.740 -0.002 0.000 0.268 83 N C -0.857 174.645 175.510 -0.012 0.000 1.171 83 N CA 0.164 53.206 53.050 -0.013 0.000 0.948 83 N CB 1.455 39.934 38.487 -0.014 0.000 1.069 83 N HN 0.552 nan 8.380 nan 0.000 0.460 84 I N 3.364 123.927 120.570 -0.012 0.000 2.439 84 I HA 0.252 4.421 4.170 -0.002 0.000 0.285 84 I C -0.340 175.771 176.117 -0.009 0.000 1.021 84 I CA -0.669 60.623 61.300 -0.012 0.000 1.091 84 I CB 1.622 39.613 38.000 -0.014 0.000 1.242 84 I HN 0.174 nan 8.210 nan 0.000 0.439 85 I N 5.714 126.277 120.570 -0.010 0.000 2.301 85 I HA 0.322 4.491 4.170 -0.002 0.000 0.292 85 I C 0.954 177.065 176.117 -0.009 0.000 1.046 85 I CA 0.132 61.427 61.300 -0.009 0.000 1.282 85 I CB 0.502 38.495 38.000 -0.012 0.000 1.409 85 I HN 0.584 nan 8.210 nan 0.000 0.484 86 G N 5.738 114.535 108.800 -0.005 0.000 2.535 86 G HA2 0.360 4.319 3.960 -0.002 0.000 0.303 86 G HA3 0.360 4.319 3.960 -0.002 0.000 0.303 86 G C 0.916 175.814 174.900 -0.003 0.000 1.237 86 G CA -0.544 44.553 45.100 -0.004 0.000 0.986 86 G HN 0.573 nan 8.290 nan 0.000 0.494 87 R N 0.107 120.606 120.500 -0.002 0.000 2.127 87 R HA -0.152 4.187 4.340 -0.002 0.000 0.238 87 R C 2.447 178.749 176.300 0.003 0.000 1.134 87 R CA 1.513 57.613 56.100 -0.001 0.000 0.975 87 R CB -0.171 30.129 30.300 0.000 0.000 0.865 87 R HN 0.725 nan 8.270 nan 0.000 0.447 88 N N 1.221 119.926 118.700 0.008 0.000 2.205 88 N HA -0.203 4.536 4.740 -0.002 0.000 0.186 88 N C 1.525 177.043 175.510 0.013 0.000 1.015 88 N CA 1.539 54.597 53.050 0.013 0.000 0.862 88 N CB -0.276 38.222 38.487 0.019 0.000 0.986 88 N HN 0.311 nan 8.380 nan 0.000 0.429 89 L N -0.306 120.923 121.223 0.009 0.000 2.425 89 L HA 0.216 4.555 4.340 -0.002 0.000 0.215 89 L C 2.474 179.343 176.870 -0.001 0.000 1.065 89 L CA -0.012 54.833 54.840 0.008 0.000 0.842 89 L CB -0.186 41.878 42.059 0.009 0.000 1.033 89 L HN -0.020 nan 8.230 nan 0.000 0.474 90 L N 0.373 121.591 121.223 -0.008 0.000 2.042 90 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 90 L C 2.869 179.728 176.870 -0.018 0.000 1.076 90 L CA 2.075 56.903 54.840 -0.020 0.000 0.749 90 L CB -1.017 41.030 42.059 -0.020 0.000 0.893 90 L HN 0.462 nan 8.230 nan 0.000 0.432 91 T N -3.260 111.290 114.554 -0.005 0.000 2.788 91 T HA -0.251 4.098 4.350 -0.002 0.000 0.268 91 T C 1.748 176.453 174.700 0.007 0.000 1.044 91 T CA 1.167 63.267 62.100 0.000 0.000 1.139 91 T CB -0.354 68.517 68.868 0.005 0.000 0.867 91 T HN 0.400 nan 8.240 nan 0.000 0.454 92 Q N 0.985 120.793 119.800 0.013 0.000 2.224 92 Q HA 0.073 4.412 4.340 -0.002 0.000 0.203 92 Q C 2.344 178.371 176.000 0.045 0.000 0.970 92 Q CA 1.414 57.234 55.803 0.027 0.000 0.865 92 Q CB -0.477 28.279 28.738 0.029 0.000 0.922 92 Q HN 0.873 nan 8.270 nan 0.000 0.445 93 I N -4.287 116.295 120.570 0.020 0.000 3.883 93 I HA 0.380 4.549 4.170 -0.002 0.000 0.326 93 I C 0.785 176.877 176.117 -0.040 0.000 1.283 93 I CA 0.448 61.752 61.300 0.007 0.000 1.161 93 I CB 0.198 38.125 38.000 -0.122 0.000 1.012 93 I HN 0.116 nan 8.210 nan 0.000 0.421 94 G N 1.321 110.115 108.800 -0.010 0.000 2.171 94 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.238 94 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.238 94 G C 0.106 174.987 174.900 -0.032 0.000 1.039 94 G CA -0.011 45.086 45.100 -0.004 0.000 0.759 94 G HN 0.558 nan 8.290 nan 0.000 0.501 95 C N 2.105 121.378 119.300 -0.046 0.000 2.435 95 C HA 0.830 5.289 4.460 -0.002 0.000 0.375 95 C C 1.153 176.129 174.990 -0.024 0.000 1.281 95 C CA 0.730 59.719 59.018 -0.048 0.000 1.963 95 C CB -0.377 27.328 27.740 -0.057 0.000 2.490 95 C HN 1.014 nan 8.230 nan 0.000 0.557 96 T N 4.494 119.037 114.554 -0.018 0.000 2.916 96 T HA 0.634 4.983 4.350 -0.002 0.000 0.292 96 T C -0.769 173.934 174.700 0.005 0.000 1.064 96 T CA -0.801 61.295 62.100 -0.007 0.000 1.011 96 T CB 1.038 69.900 68.868 -0.010 0.000 1.152 96 T HN 0.584 nan 8.240 nan 0.000 0.510 97 L N 1.762 122.999 121.223 0.024 0.000 2.325 97 L HA 0.588 4.927 4.340 -0.002 0.000 0.279 97 L C -0.469 176.443 176.870 0.071 0.000 1.054 97 L CA -0.809 54.070 54.840 0.064 0.000 0.804 97 L CB 1.124 43.247 42.059 0.107 0.000 1.200 97 L HN 0.755 nan 8.230 nan 0.000 0.436 98 N N 2.871 121.637 118.700 0.110 0.000 2.336 98 N HA 0.726 5.465 4.740 -0.002 0.000 0.290 98 N C -1.242 174.384 175.510 0.193 0.000 1.058 98 N CA -0.504 52.578 53.050 0.053 0.000 0.865 98 N CB 2.031 40.524 38.487 0.009 0.000 1.581 98 N HN 0.411 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574