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 2qi1_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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.727 31.700 0.045 0.000 0.726 2 Q N 0.722 120.535 119.800 0.022 0.000 2.316 2 Q HA 0.693 5.032 4.340 -0.002 0.000 0.264 2 Q C -1.117 174.895 176.000 0.021 0.000 0.987 2 Q CA -0.718 55.095 55.803 0.017 0.000 0.852 2 Q CB 1.183 29.933 28.738 0.021 0.000 1.287 2 Q HN 0.414 nan 8.270 nan 0.000 0.448 3 I N 3.760 124.337 120.570 0.011 0.000 2.389 3 I HA 0.269 4.438 4.170 -0.002 0.000 0.288 3 I C 0.365 176.480 176.117 -0.003 0.000 0.999 3 I CA -0.679 60.629 61.300 0.013 0.000 1.129 3 I CB 1.861 39.865 38.000 0.006 0.000 1.288 3 I HN 0.703 nan 8.210 nan 0.000 0.444 4 T N 3.618 118.179 114.554 0.011 0.000 2.816 4 T HA 0.493 4.842 4.350 -0.002 0.000 0.282 4 T C 0.391 175.040 174.700 -0.083 0.000 0.993 4 T CA -0.594 61.472 62.100 -0.056 0.000 0.994 4 T CB 1.272 70.131 68.868 -0.015 0.000 1.025 4 T HN 0.475 nan 8.240 nan 0.000 0.529 5 L N -0.034 121.049 121.223 -0.234 0.000 3.110 5 L HA 0.332 4.671 4.340 -0.002 0.000 0.266 5 L C 1.127 177.906 176.870 -0.152 0.000 1.257 5 L CA -0.623 54.115 54.840 -0.170 0.000 1.038 5 L CB -0.274 41.673 42.059 -0.187 0.000 1.395 5 L HN 0.775 nan 8.230 nan 0.000 0.566 6 W N 1.783 123.077 121.300 -0.009 0.000 2.342 6 W HA -0.136 4.523 4.660 -0.002 0.000 0.297 6 W C 1.451 177.964 176.519 -0.010 0.000 1.213 6 W CA 0.607 57.946 57.345 -0.010 0.000 1.251 6 W CB 0.151 29.607 29.460 -0.007 0.000 1.136 6 W HN 0.141 nan 8.180 nan 0.000 0.526 7 K N -0.016 120.516 120.400 0.220 0.000 2.352 7 K HA 0.513 4.832 4.320 -0.002 0.000 0.240 7 K C -0.203 176.435 176.600 0.063 0.000 1.017 7 K CA -0.973 55.386 56.287 0.121 0.000 0.851 7 K CB 0.910 33.473 32.500 0.105 0.000 1.261 7 K HN -0.263 nan 8.250 nan 0.000 0.451 8 R N 1.309 121.833 120.500 0.040 0.000 2.538 8 R HA 0.052 4.391 4.340 -0.002 0.000 0.282 8 R C -1.878 174.433 176.300 0.018 0.000 1.009 8 R CA -1.152 54.960 56.100 0.019 0.000 1.063 8 R CB -0.032 30.276 30.300 0.013 0.000 0.945 8 R HN 0.498 nan 8.270 nan 0.000 0.414 9 P HA 0.059 nan 4.420 nan 0.000 0.237 9 P C -0.634 176.669 177.300 0.005 0.000 1.788 9 P CA 0.190 63.293 63.100 0.005 0.000 1.061 9 P CB 0.038 31.734 31.700 -0.007 0.000 1.967 10 L N 2.666 123.895 121.223 0.010 0.000 2.326 10 L HA 0.442 4.781 4.340 -0.002 0.000 0.278 10 L C 0.914 177.790 176.870 0.011 0.000 1.092 10 L CA -0.666 54.178 54.840 0.008 0.000 0.810 10 L CB 1.314 43.379 42.059 0.009 0.000 1.153 10 L HN 0.108 nan 8.230 nan 0.000 0.439 11 V N -0.744 119.176 119.914 0.009 0.000 3.130 11 V HA 0.568 4.687 4.120 -0.002 0.000 0.310 11 V C -0.122 175.979 176.094 0.012 0.000 1.158 11 V CA -0.702 61.606 62.300 0.013 0.000 1.029 11 V CB 1.886 33.718 31.823 0.016 0.000 1.057 11 V HN 0.624 nan 8.190 nan 0.000 0.436 12 T N 4.414 118.978 114.554 0.016 0.000 2.794 12 T HA 0.632 4.981 4.350 -0.002 0.000 0.296 12 T C 0.043 174.751 174.700 0.015 0.000 0.949 12 T CA 0.169 62.276 62.100 0.012 0.000 1.101 12 T CB 0.258 69.133 68.868 0.012 0.000 0.905 12 T HN 0.927 nan 8.240 nan 0.000 0.516 13 I N 0.566 121.141 120.570 0.008 0.000 2.797 13 I HA 0.800 4.969 4.170 -0.002 0.000 0.307 13 I C -0.431 175.688 176.117 0.002 0.000 1.033 13 I CA -1.464 59.841 61.300 0.008 0.000 1.071 13 I CB 2.180 40.182 38.000 0.004 0.000 1.255 13 I HN 0.407 nan 8.210 nan 0.000 0.445 14 R N 4.674 125.175 120.500 0.002 0.000 2.513 14 R HA 0.696 5.035 4.340 -0.002 0.000 0.301 14 R C -1.821 174.473 176.300 -0.010 0.000 0.968 14 R CA -0.692 55.406 56.100 -0.005 0.000 0.872 14 R CB 2.009 32.308 30.300 -0.002 0.000 1.177 14 R HN 0.914 nan 8.270 nan 0.000 0.444 15 I N 5.501 126.059 120.570 -0.020 0.000 2.468 15 I HA 0.452 4.621 4.170 -0.002 0.000 0.284 15 I C 0.420 176.516 176.117 -0.035 0.000 1.038 15 I CA 0.380 61.662 61.300 -0.030 0.000 1.083 15 I CB 1.229 39.203 38.000 -0.044 0.000 1.223 15 I HN 0.943 nan 8.210 nan 0.000 0.443 16 G N 5.185 113.968 108.800 -0.029 0.000 2.611 16 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.301 16 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.301 16 G C 0.736 175.624 174.900 -0.021 0.000 1.233 16 G CA 0.242 45.326 45.100 -0.026 0.000 0.993 16 G HN 1.262 nan 8.290 nan 0.000 0.553 17 G N -0.024 108.763 108.800 -0.022 0.000 3.440 17 G HA2 0.464 4.423 3.960 -0.002 0.000 0.263 17 G HA3 0.464 4.423 3.960 -0.002 0.000 0.263 17 G C 0.360 175.248 174.900 -0.019 0.000 1.236 17 G CA 0.609 45.699 45.100 -0.017 0.000 0.927 17 G HN 0.564 nan 8.290 nan 0.000 0.530 18 Q N 0.402 120.188 119.800 -0.023 0.000 2.325 18 Q HA 0.446 4.785 4.340 -0.002 0.000 0.270 18 Q C -1.272 174.717 176.000 -0.019 0.000 1.020 18 Q CA -0.625 55.164 55.803 -0.023 0.000 0.785 18 Q CB 2.716 31.434 28.738 -0.032 0.000 1.259 18 Q HN 0.051 nan 8.270 nan 0.000 0.452 19 L N 2.488 123.702 121.223 -0.014 0.000 2.309 19 L HA 0.492 4.831 4.340 -0.002 0.000 0.282 19 L C -0.091 176.772 176.870 -0.010 0.000 1.036 19 L CA 0.174 55.008 54.840 -0.010 0.000 0.806 19 L CB 1.140 43.196 42.059 -0.006 0.000 1.220 19 L HN 0.392 nan 8.230 nan 0.000 0.429 20 K N 1.948 122.343 120.400 -0.009 0.000 2.512 20 K HA 0.515 4.834 4.320 -0.002 0.000 0.263 20 K C -1.265 175.332 176.600 -0.005 0.000 0.966 20 K CA -0.995 55.287 56.287 -0.009 0.000 0.851 20 K CB 2.254 34.746 32.500 -0.014 0.000 1.395 20 K HN 0.291 nan 8.250 nan 0.000 0.440 21 E N 1.063 121.260 120.200 -0.004 0.000 2.197 21 E HA 0.518 4.867 4.350 -0.002 0.000 0.281 21 E C -1.047 175.552 176.600 -0.003 0.000 0.995 21 E CA -0.469 55.930 56.400 -0.001 0.000 0.808 21 E CB 1.849 31.550 29.700 0.000 0.000 1.093 21 E HN 0.645 nan 8.360 nan 0.000 0.394 22 A N 2.848 125.667 122.820 -0.002 0.000 2.454 22 A HA 0.532 4.851 4.320 -0.002 0.000 0.302 22 A C -1.191 176.391 177.584 -0.003 0.000 1.079 22 A CA -0.752 51.283 52.037 -0.004 0.000 0.731 22 A CB 1.177 20.175 19.000 -0.005 0.000 1.299 22 A HN 0.443 nan 8.150 nan 0.000 0.413 23 L N 1.754 122.974 121.223 -0.006 0.000 2.290 23 L HA 0.448 4.787 4.340 -0.002 0.000 0.284 23 L C -0.522 176.342 176.870 -0.010 0.000 1.078 23 L CA -0.109 54.727 54.840 -0.007 0.000 0.815 23 L CB 0.452 42.506 42.059 -0.010 0.000 1.162 23 L HN 0.579 nan 8.230 nan 0.000 0.435 24 L N 5.150 126.366 121.223 -0.011 0.000 2.385 24 L HA 0.243 4.582 4.340 -0.002 0.000 0.281 24 L C -0.335 176.525 176.870 -0.017 0.000 1.106 24 L CA 0.021 54.852 54.840 -0.015 0.000 0.856 24 L CB 0.246 42.295 42.059 -0.017 0.000 1.186 24 L HN 0.573 nan 8.230 nan 0.000 0.453 25 D N 1.844 122.234 120.400 -0.017 0.000 2.408 25 D HA 0.093 4.732 4.640 -0.002 0.000 0.261 25 D C 1.215 177.504 176.300 -0.018 0.000 1.190 25 D CA -0.356 53.633 54.000 -0.019 0.000 0.910 25 D CB 1.248 42.037 40.800 -0.019 0.000 1.097 25 D HN 0.573 nan 8.370 nan 0.000 0.522 26 T N -0.634 113.908 114.554 -0.019 0.000 3.007 26 T HA -0.019 4.330 4.350 -0.002 0.000 0.270 26 T C 1.772 176.463 174.700 -0.016 0.000 1.107 26 T CA 0.820 62.911 62.100 -0.015 0.000 1.118 26 T CB 0.024 68.885 68.868 -0.012 0.000 0.889 26 T HN 0.277 nan 8.240 nan 0.000 0.506 27 G N 0.748 109.536 108.800 -0.021 0.000 2.813 27 G HA2 0.460 4.419 3.960 -0.002 0.000 0.209 27 G HA3 0.460 4.419 3.960 -0.002 0.000 0.209 27 G C 0.481 175.366 174.900 -0.025 0.000 1.150 27 G CA 0.057 45.143 45.100 -0.024 0.000 0.785 27 G HN 0.831 nan 8.290 nan 0.000 0.535 28 A N 0.516 123.323 122.820 -0.022 0.000 2.260 28 A HA 0.521 4.840 4.320 -0.002 0.000 0.314 28 A C 0.687 178.263 177.584 -0.013 0.000 1.257 28 A CA -0.491 51.534 52.037 -0.021 0.000 0.871 28 A CB 0.804 19.792 19.000 -0.020 0.000 1.166 28 A HN 0.053 nan 8.150 nan 0.000 0.522 29 D N 0.983 121.377 120.400 -0.011 0.000 2.178 29 D HA -0.045 4.594 4.640 -0.002 0.000 0.202 29 D C -0.048 176.253 176.300 0.003 0.000 0.974 29 D CA 1.510 55.509 54.000 -0.002 0.000 0.841 29 D CB 0.264 41.065 40.800 0.001 0.000 0.953 29 D HN 0.611 nan 8.370 nan 0.000 0.478 30 D N -0.549 119.852 120.400 0.002 0.000 2.423 30 D HA 0.251 4.890 4.640 -0.002 0.000 0.235 30 D C -0.362 175.942 176.300 0.008 0.000 1.011 30 D CA -0.348 53.658 54.000 0.011 0.000 0.963 30 D CB 1.765 42.575 40.800 0.017 0.000 1.349 30 D HN -0.273 nan 8.370 nan 0.000 0.508 31 T N 0.598 115.161 114.554 0.015 0.000 2.771 31 T HA 0.444 4.793 4.350 -0.002 0.000 0.291 31 T C -0.107 174.603 174.700 0.016 0.000 0.954 31 T CA -0.460 61.648 62.100 0.012 0.000 1.045 31 T CB 0.887 69.764 68.868 0.015 0.000 0.917 31 T HN 0.047 nan 8.240 nan 0.000 0.484 32 V N 5.420 125.338 119.914 0.007 0.000 2.483 32 V HA 0.511 4.630 4.120 -0.002 0.000 0.297 32 V C -0.391 175.702 176.094 -0.002 0.000 1.027 32 V CA -0.872 61.432 62.300 0.007 0.000 0.855 32 V CB 1.416 33.238 31.823 -0.001 0.000 0.995 32 V HN 0.724 nan 8.190 nan 0.000 0.424 33 L N 3.557 124.778 121.223 -0.003 0.000 2.342 33 L HA 0.596 4.935 4.340 -0.002 0.000 0.271 33 L C 0.625 177.483 176.870 -0.020 0.000 1.008 33 L CA -0.782 54.049 54.840 -0.016 0.000 0.818 33 L CB 2.097 44.140 42.059 -0.027 0.000 1.296 33 L HN 0.844 nan 8.230 nan 0.000 0.427 34 E N 0.723 120.909 120.200 -0.024 0.000 2.438 34 E HA -0.057 4.292 4.350 -0.002 0.000 0.261 34 E C -0.385 176.194 176.600 -0.036 0.000 1.103 34 E CA -0.620 55.765 56.400 -0.026 0.000 0.959 34 E CB 0.613 30.299 29.700 -0.023 0.000 0.958 34 E HN 0.432 nan 8.360 nan 0.000 0.447 35 E N 2.292 122.471 120.200 -0.036 0.000 2.652 35 E HA -0.031 4.318 4.350 -0.002 0.000 0.255 35 E C -0.529 176.037 176.600 -0.056 0.000 0.952 35 E CA 0.851 57.223 56.400 -0.047 0.000 0.947 35 E CB 0.098 29.773 29.700 -0.041 0.000 0.912 35 E HN 0.538 nan 8.360 nan 0.000 0.489 36 M N 2.321 121.874 119.600 -0.077 0.000 2.490 36 M HA 0.325 4.804 4.480 -0.002 0.000 0.286 36 M C -1.086 175.142 176.300 -0.120 0.000 1.185 36 M CA -0.618 54.628 55.300 -0.091 0.000 0.912 36 M CB 1.577 34.116 32.600 -0.101 0.000 1.744 36 M HN 0.302 nan 8.290 nan 0.000 0.494 37 N N 3.126 121.768 118.700 -0.096 0.000 3.188 37 N HA 0.383 5.122 4.740 -0.002 0.000 0.279 37 N C -1.273 174.175 175.510 -0.104 0.000 1.213 37 N CA -0.329 52.674 53.050 -0.078 0.000 1.138 37 N CB 0.417 38.885 38.487 -0.033 0.000 1.417 37 N HN 0.638 nan 8.380 nan 0.000 0.526 38 L N 2.739 123.816 121.223 -0.242 0.000 2.439 38 L HA 0.333 4.672 4.340 -0.002 0.000 0.269 38 L C -1.557 175.266 176.870 -0.079 0.000 1.179 38 L CA -1.549 53.104 54.840 -0.311 0.000 0.828 38 L CB 0.185 41.767 42.059 -0.796 0.000 1.106 38 L HN 0.323 nan 8.230 nan 0.000 0.467 39 P HA 0.349 nan 4.420 nan 0.000 0.274 39 P C 0.046 177.481 177.300 0.224 0.000 1.237 39 P CA 0.153 63.317 63.100 0.107 0.000 0.793 39 P CB 1.176 32.911 31.700 0.059 0.000 0.977 40 G N -1.278 107.672 108.800 0.251 0.000 2.566 40 G HA2 0.290 4.249 3.960 -0.002 0.000 0.599 40 G HA3 0.290 4.249 3.960 -0.002 0.000 0.599 40 G C -0.426 174.659 174.900 0.309 0.000 1.292 40 G CA -0.275 44.973 45.100 0.247 0.000 0.922 40 G HN 0.673 nan 8.290 nan 0.000 0.514 41 K N -0.268 120.231 120.400 0.166 0.000 2.258 41 K HA 0.694 5.013 4.320 -0.002 0.000 0.264 41 K C 0.455 177.066 176.600 0.019 0.000 1.007 41 K CA 0.918 57.215 56.287 0.017 0.000 0.941 41 K CB 0.497 32.969 32.500 -0.048 0.000 0.966 41 K HN 1.992 nan 8.250 nan 0.000 0.480 42 W N -2.707 118.437 121.300 -0.259 0.000 3.025 42 W HA 0.715 5.374 4.660 -0.001 0.000 0.343 42 W C -0.630 175.738 176.519 -0.251 0.000 1.246 42 W CA -0.553 56.520 57.345 -0.453 0.000 1.178 42 W CB 0.462 29.319 29.460 -1.005 0.000 1.463 42 W HN 0.898 nan 8.180 nan 0.000 0.578 43 K N 1.840 122.303 120.400 0.105 0.000 2.422 43 K HA 0.714 5.033 4.320 -0.002 0.000 0.251 43 K C -3.043 173.728 176.600 0.285 0.000 0.933 43 K CA -1.555 54.756 56.287 0.041 0.000 0.798 43 K CB 1.495 33.984 32.500 -0.017 0.000 1.238 43 K HN 0.341 nan 8.250 nan 0.000 0.428 44 P HA 0.409 nan 4.420 nan 0.000 0.278 44 P C -1.025 176.357 177.300 0.136 0.000 1.238 44 P CA -0.202 63.058 63.100 0.268 0.000 0.794 44 P CB 1.077 32.927 31.700 0.249 0.000 0.955 45 K N 1.781 122.250 120.400 0.117 0.000 2.556 45 K HA 0.574 4.893 4.320 -0.002 0.000 0.274 45 K C -1.410 175.252 176.600 0.104 0.000 0.966 45 K CA -0.767 55.577 56.287 0.094 0.000 0.865 45 K CB 1.789 34.342 32.500 0.089 0.000 1.444 45 K HN 0.383 nan 8.250 nan 0.000 0.433 46 M N 4.515 124.191 119.600 0.127 0.000 2.253 46 M HA 0.453 4.932 4.480 -0.002 0.000 0.314 46 M C -0.649 175.847 176.300 0.327 0.000 1.019 46 M CA -0.912 54.512 55.300 0.206 0.000 0.932 46 M CB 1.617 34.311 32.600 0.157 0.000 1.606 46 M HN 0.520 nan 8.290 nan 0.000 0.430 47 I N -0.383 120.349 120.570 0.270 0.000 2.569 47 I HA 0.995 5.164 4.170 -0.002 0.000 0.296 47 I C -0.178 175.767 176.117 -0.287 0.000 1.028 47 I CA -0.746 60.602 61.300 0.080 0.000 1.082 47 I CB 2.021 40.026 38.000 0.008 0.000 1.264 47 I HN 0.658 nan 8.210 nan 0.000 0.429 48 G N 2.606 110.931 108.800 -0.791 0.000 2.416 48 G HA2 0.774 4.733 3.960 -0.002 0.000 0.329 48 G HA3 0.774 4.733 3.960 -0.002 0.000 0.329 48 G C -0.600 173.926 174.900 -0.623 0.000 1.173 48 G CA -0.545 43.659 45.100 -1.493 0.000 0.929 48 G HN 1.105 nan 8.290 nan 0.000 0.475 49 G N -0.134 108.395 108.800 -0.453 0.000 2.846 49 G HA2 0.481 4.440 3.960 -0.002 0.000 0.299 49 G HA3 0.481 4.440 3.960 -0.002 0.000 0.299 49 G C -0.752 174.054 174.900 -0.157 0.000 1.242 49 G CA -0.984 43.978 45.100 -0.231 0.000 0.800 49 G HN 0.699 nan 8.290 nan 0.000 0.538 50 I N 1.651 122.164 120.570 -0.095 0.000 2.668 50 I HA 0.292 4.461 4.170 -0.002 0.000 0.285 50 I C 1.550 177.640 176.117 -0.046 0.000 1.168 50 I CA 2.066 63.331 61.300 -0.058 0.000 1.424 50 I CB 0.750 38.726 38.000 -0.041 0.000 1.377 50 I HN 1.163 nan 8.210 nan 0.000 0.560 51 G N 3.608 112.393 108.800 -0.025 0.000 2.241 51 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.244 51 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.244 51 G C 0.515 175.426 174.900 0.017 0.000 0.998 51 G CA -0.189 44.909 45.100 -0.004 0.000 0.621 51 G HN 1.526 nan 8.290 nan 0.000 0.519 52 G N -1.266 107.532 108.800 -0.003 0.000 2.297 52 G HA2 0.407 4.366 3.960 -0.002 0.000 0.209 52 G HA3 0.407 4.366 3.960 -0.002 0.000 0.209 52 G C -0.634 174.258 174.900 -0.013 0.000 1.267 52 G CA -0.124 45.024 45.100 0.080 0.000 1.127 52 G HN 1.059 nan 8.290 nan 0.000 0.498 53 F N 0.950 120.903 119.950 0.004 0.000 2.470 53 F HA 0.817 5.343 4.527 -0.001 0.000 0.329 53 F C 1.018 176.821 175.800 0.004 0.000 1.072 53 F CA -0.388 57.615 58.000 0.005 0.000 0.989 53 F CB 1.764 40.768 39.000 0.007 0.000 1.193 53 F HN 0.627 nan 8.300 nan 0.000 0.481 54 I N -0.833 119.838 120.570 0.168 0.000 2.892 54 I HA 0.575 4.744 4.170 -0.002 0.000 0.306 54 I C -1.055 175.133 176.117 0.119 0.000 1.078 54 I CA -1.184 60.181 61.300 0.109 0.000 1.032 54 I CB 2.139 40.166 38.000 0.046 0.000 1.229 54 I HN 0.424 nan 8.210 nan 0.000 0.435 55 K N 3.569 124.017 120.400 0.080 0.000 2.234 55 K HA 0.648 4.967 4.320 -0.002 0.000 0.282 55 K C -0.743 175.880 176.600 0.038 0.000 1.039 55 K CA -0.585 55.743 56.287 0.068 0.000 0.928 55 K CB 1.417 33.948 32.500 0.052 0.000 1.039 55 K HN 0.661 nan 8.250 nan 0.000 0.470 56 V N 0.725 120.664 119.914 0.042 0.000 3.141 56 V HA 0.636 4.755 4.120 -0.002 0.000 0.312 56 V C -1.036 175.058 176.094 -0.000 0.000 1.157 56 V CA -1.222 61.086 62.300 0.014 0.000 1.041 56 V CB 1.883 33.727 31.823 0.035 0.000 1.071 56 V HN 0.755 nan 8.190 nan 0.000 0.441 57 R N 1.594 122.057 120.500 -0.061 0.000 2.343 57 R HA 0.454 4.793 4.340 -0.002 0.000 0.320 57 R C -0.706 175.592 176.300 -0.004 0.000 0.956 57 R CA -0.448 55.576 56.100 -0.126 0.000 0.836 57 R CB 1.898 31.826 30.300 -0.621 0.000 1.151 57 R HN 0.906 nan 8.270 nan 0.000 0.450 58 Q N 3.617 123.449 119.800 0.054 0.000 2.314 58 Q HA 0.146 4.485 4.340 -0.002 0.000 0.257 58 Q C -1.335 174.665 176.000 -0.000 0.000 0.975 58 Q CA -0.177 55.670 55.803 0.073 0.000 0.933 58 Q CB 0.533 29.319 28.738 0.079 0.000 1.195 58 Q HN 0.481 nan 8.270 nan 0.000 0.426 59 Y N 2.462 122.834 120.300 0.120 0.000 2.360 59 Y HA 0.314 4.863 4.550 -0.001 0.000 0.337 59 Y C -0.129 175.819 175.900 0.080 0.000 1.039 59 Y CA -0.712 57.461 58.100 0.121 0.000 1.109 59 Y CB 1.470 39.982 38.460 0.086 0.000 1.201 59 Y HN 0.597 nan 8.280 nan 0.000 0.458 60 D N 2.196 122.721 120.400 0.208 0.000 2.217 60 D HA 0.171 4.810 4.640 -0.002 0.000 0.248 60 D C -0.377 175.994 176.300 0.117 0.000 1.008 60 D CA -0.286 53.792 54.000 0.130 0.000 0.914 60 D CB 1.240 42.091 40.800 0.085 0.000 1.182 60 D HN 0.446 nan 8.370 nan 0.000 0.451 61 Q N 0.382 120.231 119.800 0.082 0.000 2.452 61 Q HA -0.162 4.177 4.340 -0.002 0.000 0.318 61 Q C -0.704 175.333 176.000 0.061 0.000 1.386 61 Q CA 0.635 56.475 55.803 0.062 0.000 0.872 61 Q CB -1.008 27.762 28.738 0.053 0.000 1.151 61 Q HN 0.414 nan 8.270 nan 0.000 0.417 62 I N 1.771 122.377 120.570 0.060 0.000 2.315 62 I HA 0.264 4.433 4.170 -0.002 0.000 0.291 62 I C -1.847 174.284 176.117 0.023 0.000 1.006 62 I CA -2.263 59.059 61.300 0.038 0.000 1.265 62 I CB 0.996 39.012 38.000 0.028 0.000 1.387 62 I HN -0.093 nan 8.210 nan 0.000 0.475 63 P HA 0.385 nan 4.420 nan 0.000 0.276 63 P C -0.530 176.774 177.300 0.006 0.000 1.230 63 P CA -0.142 62.966 63.100 0.013 0.000 0.776 63 P CB 1.321 33.028 31.700 0.011 0.000 0.888 64 I N 0.843 121.420 120.570 0.011 0.000 2.607 64 I HA 0.328 4.497 4.170 -0.002 0.000 0.290 64 I C -0.953 175.176 176.117 0.019 0.000 1.129 64 I CA -0.947 60.359 61.300 0.009 0.000 1.042 64 I CB 2.228 40.232 38.000 0.006 0.000 1.242 64 I HN 0.214 nan 8.210 nan 0.000 0.421 65 E N 7.609 127.820 120.200 0.019 0.000 2.156 65 E HA 0.536 4.885 4.350 -0.002 0.000 0.279 65 E C -1.483 175.141 176.600 0.039 0.000 0.965 65 E CA -0.625 55.794 56.400 0.031 0.000 0.789 65 E CB 1.332 31.043 29.700 0.019 0.000 1.098 65 E HN 0.555 nan 8.360 nan 0.000 0.397 66 I N 4.725 125.336 120.570 0.068 0.000 2.411 66 I HA 0.173 4.342 4.170 -0.002 0.000 0.284 66 I C -0.192 176.001 176.117 0.127 0.000 1.012 66 I CA -0.803 60.538 61.300 0.068 0.000 1.119 66 I CB 1.270 39.295 38.000 0.042 0.000 1.261 66 I HN 0.754 nan 8.210 nan 0.000 0.448 67 C N 5.049 124.407 119.300 0.097 0.000 4.114 67 C HA -0.162 4.297 4.460 -0.002 0.000 0.300 67 C C 1.598 176.663 174.990 0.125 0.000 1.423 67 C CA 0.558 59.648 59.018 0.120 0.000 2.034 67 C CB -2.683 25.151 27.740 0.156 0.000 1.299 67 C HN 1.329 nan 8.230 nan 0.000 0.727 68 G N -0.991 107.842 108.800 0.054 0.000 2.153 68 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.252 68 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.252 68 G C -0.334 174.491 174.900 -0.125 0.000 0.994 68 G CA 0.762 45.841 45.100 -0.035 0.000 0.698 68 G HN 0.927 nan 8.290 nan 0.000 0.521 69 H N 0.089 119.159 119.070 0.002 0.000 2.457 69 H HA 0.568 5.123 4.556 -0.002 0.000 0.335 69 H C 0.392 175.722 175.328 0.002 0.000 1.115 69 H CA -0.417 55.632 56.048 0.002 0.000 1.219 69 H CB 1.041 30.805 29.762 0.003 0.000 1.471 69 H HN 0.193 nan 8.280 nan 0.000 0.491 70 K N 2.001 122.461 120.400 0.100 0.000 2.276 70 K HA 0.636 4.955 4.320 -0.002 0.000 0.283 70 K C -0.611 176.028 176.600 0.065 0.000 1.044 70 K CA -0.473 55.850 56.287 0.060 0.000 0.944 70 K CB 1.159 33.678 32.500 0.033 0.000 1.012 70 K HN 0.624 nan 8.250 nan 0.000 0.472 71 A N 3.402 126.250 122.820 0.047 0.000 2.479 71 A HA 0.817 5.136 4.320 -0.002 0.000 0.296 71 A C -1.404 176.196 177.584 0.028 0.000 1.121 71 A CA -0.815 51.243 52.037 0.036 0.000 0.743 71 A CB 1.244 20.263 19.000 0.031 0.000 1.323 71 A HN 0.783 nan 8.150 nan 0.000 0.415 72 I N 0.219 120.804 120.570 0.026 0.000 2.649 72 I HA 0.667 4.836 4.170 -0.002 0.000 0.289 72 I C -0.181 175.954 176.117 0.029 0.000 1.222 72 I CA 0.483 61.800 61.300 0.027 0.000 1.046 72 I CB 1.799 39.814 38.000 0.026 0.000 1.272 72 I HN 1.354 nan 8.210 nan 0.000 0.425 73 G N 3.690 112.511 108.800 0.035 0.000 2.348 73 G HA2 0.255 4.214 3.960 -0.002 0.000 0.296 73 G HA3 0.255 4.214 3.960 -0.002 0.000 0.296 73 G C -1.320 173.612 174.900 0.055 0.000 1.258 73 G CA -0.531 44.593 45.100 0.040 0.000 0.868 73 G HN 0.445 nan 8.290 nan 0.000 0.488 74 T N 0.357 114.945 114.554 0.057 0.000 2.851 74 T HA 0.520 4.869 4.350 -0.002 0.000 0.298 74 T C -0.283 174.463 174.700 0.077 0.000 0.977 74 T CA 0.092 62.238 62.100 0.076 0.000 1.126 74 T CB 1.229 70.136 68.868 0.066 0.000 0.916 74 T HN 0.583 nan 8.240 nan 0.000 0.529 75 V N 5.259 125.239 119.914 0.111 0.000 2.531 75 V HA 0.421 4.540 4.120 -0.002 0.000 0.301 75 V C -0.281 175.900 176.094 0.145 0.000 1.034 75 V CA -0.871 61.487 62.300 0.096 0.000 0.865 75 V CB 1.713 33.573 31.823 0.061 0.000 0.995 75 V HN 0.713 nan 8.190 nan 0.000 0.424 76 L N 5.285 126.567 121.223 0.099 0.000 2.289 76 L HA 0.672 5.011 4.340 -0.002 0.000 0.285 76 L C -0.631 176.287 176.870 0.079 0.000 1.049 76 L CA -0.713 54.187 54.840 0.100 0.000 0.804 76 L CB 1.718 43.814 42.059 0.062 0.000 1.195 76 L HN 0.327 nan 8.230 nan 0.000 0.428 77 V N 2.250 122.220 119.914 0.093 0.000 2.487 77 V HA 0.933 5.052 4.120 -0.002 0.000 0.298 77 V C 0.338 176.430 176.094 -0.004 0.000 1.028 77 V CA -0.260 62.064 62.300 0.040 0.000 0.860 77 V CB 1.416 33.275 31.823 0.059 0.000 0.991 77 V HN 1.006 nan 8.190 nan 0.000 0.427 78 G N 4.993 113.783 108.800 -0.016 0.000 2.428 78 G HA2 0.474 4.433 3.960 -0.002 0.000 0.304 78 G HA3 0.474 4.433 3.960 -0.002 0.000 0.304 78 G C -3.165 171.724 174.900 -0.018 0.000 1.303 78 G CA -0.570 44.516 45.100 -0.023 0.000 0.825 78 G HN 0.388 nan 8.290 nan 0.000 0.484 79 P HA 0.193 nan 4.420 nan 0.000 0.225 79 P C 0.276 177.571 177.300 -0.008 0.000 1.768 79 P CA 0.210 63.304 63.100 -0.010 0.000 0.943 79 P CB -0.099 31.598 31.700 -0.006 0.000 1.936 80 T N 2.186 116.734 114.554 -0.010 0.000 2.907 80 T HA 0.234 4.583 4.350 -0.002 0.000 0.298 80 T C -0.947 173.746 174.700 -0.012 0.000 1.017 80 T CA -1.626 60.467 62.100 -0.012 0.000 1.118 80 T CB 0.449 69.309 68.868 -0.014 0.000 0.948 80 T HN 0.104 nan 8.240 nan 0.000 0.531 81 P HA 0.152 nan 4.420 nan 0.000 0.233 81 P C 0.027 177.321 177.300 -0.011 0.000 1.167 81 P CA 0.310 63.404 63.100 -0.011 0.000 0.770 81 P CB 0.218 31.912 31.700 -0.010 0.000 0.837 82 V N 0.118 120.025 119.914 -0.012 0.000 2.932 82 V HA 0.362 4.481 4.120 -0.002 0.000 0.307 82 V C -1.414 174.673 176.094 -0.013 0.000 1.147 82 V CA -1.090 61.203 62.300 -0.012 0.000 0.951 82 V CB 2.270 34.086 31.823 -0.011 0.000 1.031 82 V HN -0.163 nan 8.190 nan 0.000 0.426 83 N N 5.320 124.013 118.700 -0.012 0.000 2.497 83 N HA 0.484 5.223 4.740 -0.002 0.000 0.271 83 N C -0.791 174.713 175.510 -0.010 0.000 1.142 83 N CA 0.217 53.260 53.050 -0.012 0.000 0.965 83 N CB 1.377 39.856 38.487 -0.012 0.000 1.077 83 N HN 0.605 nan 8.380 nan 0.000 0.462 84 I N 3.218 123.782 120.570 -0.010 0.000 2.418 84 I HA 0.273 4.442 4.170 -0.002 0.000 0.287 84 I C -0.351 175.762 176.117 -0.007 0.000 1.008 84 I CA -0.675 60.619 61.300 -0.010 0.000 1.104 84 I CB 1.650 39.642 38.000 -0.013 0.000 1.264 84 I HN 0.174 nan 8.210 nan 0.000 0.438 85 I N 5.762 126.328 120.570 -0.008 0.000 2.297 85 I HA 0.360 4.529 4.170 -0.002 0.000 0.291 85 I C 0.878 176.990 176.117 -0.008 0.000 1.033 85 I CA 0.054 61.350 61.300 -0.006 0.000 1.253 85 I CB 0.515 38.510 38.000 -0.008 0.000 1.396 85 I HN 0.591 nan 8.210 nan 0.000 0.476 86 G N 5.709 114.506 108.800 -0.005 0.000 2.557 86 G HA2 0.385 4.344 3.960 -0.002 0.000 0.302 86 G HA3 0.385 4.344 3.960 -0.002 0.000 0.302 86 G C 0.882 175.779 174.900 -0.005 0.000 1.311 86 G CA -0.543 44.553 45.100 -0.006 0.000 1.030 86 G HN 0.564 nan 8.290 nan 0.000 0.509 87 R N 0.126 120.624 120.500 -0.005 0.000 2.127 87 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 87 R C 2.415 178.714 176.300 -0.001 0.000 1.134 87 R CA 1.444 57.542 56.100 -0.004 0.000 0.975 87 R CB -0.199 30.100 30.300 -0.003 0.000 0.865 87 R HN 0.715 nan 8.270 nan 0.000 0.447 88 N N 1.326 120.029 118.700 0.004 0.000 2.205 88 N HA -0.203 4.536 4.740 -0.002 0.000 0.186 88 N C 1.522 177.036 175.510 0.008 0.000 1.015 88 N CA 1.544 54.599 53.050 0.009 0.000 0.862 88 N CB -0.266 38.230 38.487 0.016 0.000 0.986 88 N HN 0.310 nan 8.380 nan 0.000 0.429 89 L N -0.340 120.885 121.223 0.004 0.000 2.470 89 L HA 0.225 4.564 4.340 -0.002 0.000 0.219 89 L C 2.443 179.307 176.870 -0.010 0.000 1.071 89 L CA -0.027 54.814 54.840 0.002 0.000 0.850 89 L CB -0.149 41.914 42.059 0.006 0.000 1.040 89 L HN -0.020 nan 8.230 nan 0.000 0.475 90 L N 0.353 121.566 121.223 -0.015 0.000 2.079 90 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 90 L C 2.847 179.697 176.870 -0.033 0.000 1.081 90 L CA 2.031 56.854 54.840 -0.030 0.000 0.752 90 L CB -0.980 41.064 42.059 -0.025 0.000 0.896 90 L HN 0.457 nan 8.230 nan 0.000 0.433 91 T N -3.296 111.247 114.554 -0.019 0.000 2.788 91 T HA -0.246 4.103 4.350 -0.002 0.000 0.268 91 T C 1.751 176.441 174.700 -0.016 0.000 1.044 91 T CA 1.140 63.230 62.100 -0.017 0.000 1.139 91 T CB -0.340 68.523 68.868 -0.007 0.000 0.867 91 T HN 0.397 nan 8.240 nan 0.000 0.454 92 Q N 0.999 120.794 119.800 -0.009 0.000 2.167 92 Q HA 0.099 4.438 4.340 -0.002 0.000 0.202 92 Q C 2.346 178.345 176.000 -0.001 0.000 0.970 92 Q CA 1.340 57.144 55.803 0.002 0.000 0.855 92 Q CB -0.456 28.290 28.738 0.012 0.000 0.911 92 Q HN 0.857 nan 8.270 nan 0.000 0.438 93 I N -4.000 116.547 120.570 -0.040 0.000 3.812 93 I HA 0.364 4.533 4.170 -0.002 0.000 0.320 93 I C 0.757 176.768 176.117 -0.177 0.000 1.276 93 I CA 0.521 61.751 61.300 -0.117 0.000 1.164 93 I CB 0.032 37.911 38.000 -0.201 0.000 1.009 93 I HN 0.158 nan 8.210 nan 0.000 0.431 94 G N 1.303 110.052 108.800 -0.086 0.000 2.137 94 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.237 94 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.237 94 G C 0.197 175.053 174.900 -0.074 0.000 1.002 94 G CA 0.021 45.082 45.100 -0.066 0.000 0.702 94 G HN 0.562 nan 8.290 nan 0.000 0.515 95 C N 2.380 121.633 119.300 -0.079 0.000 2.576 95 C HA 0.759 5.218 4.460 -0.002 0.000 0.401 95 C C 1.216 176.184 174.990 -0.037 0.000 1.314 95 C CA 0.751 59.729 59.018 -0.066 0.000 1.855 95 C CB -0.672 27.028 27.740 -0.067 0.000 2.537 95 C HN 0.977 nan 8.230 nan 0.000 0.578 96 T N 4.643 119.180 114.554 -0.028 0.000 2.916 96 T HA 0.623 4.972 4.350 -0.002 0.000 0.292 96 T C -0.729 173.970 174.700 -0.000 0.000 1.055 96 T CA -0.819 61.273 62.100 -0.015 0.000 1.009 96 T CB 1.041 69.898 68.868 -0.018 0.000 1.118 96 T HN 0.572 nan 8.240 nan 0.000 0.497 97 L N 2.047 123.282 121.223 0.019 0.000 2.312 97 L HA 0.554 4.893 4.340 -0.002 0.000 0.281 97 L C -0.435 176.473 176.870 0.063 0.000 1.070 97 L CA -0.759 54.117 54.840 0.060 0.000 0.805 97 L CB 0.892 43.014 42.059 0.105 0.000 1.174 97 L HN 0.737 nan 8.230 nan 0.000 0.434 98 N N 3.169 121.927 118.700 0.096 0.000 2.310 98 N HA 0.742 5.481 4.740 -0.002 0.000 0.292 98 N C -1.162 174.457 175.510 0.182 0.000 1.049 98 N CA -0.512 52.563 53.050 0.040 0.000 0.849 98 N CB 2.032 40.518 38.487 -0.001 0.000 1.532 98 N HN 0.403 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.034 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