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 2d3g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LR 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.229 176.300 -0.119 0.000 0.000 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.000 1 M CB 0.000 32.560 32.600 -0.067 0.000 0.000 2 Q N 3.023 122.729 119.800 -0.158 0.000 2.243 2 Q HA 0.786 5.125 4.340 -0.000 0.000 0.252 2 Q C -1.250 174.540 176.000 -0.350 0.000 0.909 2 Q CA -0.716 54.926 55.803 -0.269 0.000 0.922 2 Q CB 1.286 29.830 28.738 -0.323 0.000 1.215 2 Q HN 0.695 nan 8.270 nan 0.000 0.427 3 I N -0.728 119.608 120.570 -0.391 0.000 2.957 3 I HA 0.603 4.773 4.170 -0.000 0.000 0.310 3 I C -1.246 174.540 176.117 -0.553 0.000 1.063 3 I CA -1.252 59.811 61.300 -0.395 0.000 1.033 3 I CB 1.559 39.437 38.000 -0.203 0.000 1.230 3 I HN 0.415 nan 8.210 nan 0.000 0.447 4 F N 2.418 122.334 119.950 -0.057 0.000 2.458 4 F HA 0.707 5.234 4.527 -0.000 0.000 0.330 4 F C -0.109 175.637 175.800 -0.091 0.000 1.082 4 F CA -0.909 57.053 58.000 -0.063 0.000 0.995 4 F CB 2.022 40.988 39.000 -0.056 0.000 1.170 4 F HN 0.101 nan 8.300 nan 0.000 0.478 5 V N 2.822 122.792 119.914 0.093 0.000 2.443 5 V HA 0.376 4.496 4.120 -0.000 0.000 0.293 5 V C -0.536 175.549 176.094 -0.016 0.000 1.021 5 V CA -1.160 61.138 62.300 -0.004 0.000 0.848 5 V CB 1.695 33.510 31.823 -0.013 0.000 0.998 5 V HN 0.643 nan 8.190 nan 0.000 0.424 6 K N 2.730 123.063 120.400 -0.111 0.000 2.221 6 K HA 0.686 5.006 4.320 -0.000 0.000 0.258 6 K C 0.074 176.680 176.600 0.010 0.000 0.944 6 K CA -0.531 55.712 56.287 -0.074 0.000 0.823 6 K CB 2.333 34.738 32.500 -0.159 0.000 1.113 6 K HN 0.844 nan 8.250 nan 0.000 0.431 7 T N -1.092 113.487 114.554 0.042 0.000 2.936 7 T HA 0.332 4.682 4.350 -0.000 0.000 0.282 7 T C 1.229 175.973 174.700 0.075 0.000 1.003 7 T CA -0.892 61.243 62.100 0.059 0.000 1.005 7 T CB 0.634 69.523 68.868 0.036 0.000 1.097 7 T HN 0.444 nan 8.240 nan 0.000 0.532 8 L N 0.735 121.995 121.223 0.063 0.000 2.395 8 L HA 0.064 4.404 4.340 -0.000 0.000 0.218 8 L C 2.725 179.615 176.870 0.033 0.000 1.130 8 L CA 0.998 55.868 54.840 0.050 0.000 0.826 8 L CB -0.679 41.401 42.059 0.035 0.000 0.941 8 L HN 0.967 nan 8.230 nan 0.000 0.451 9 T N -3.699 110.872 114.554 0.029 0.000 3.160 9 T HA 0.159 4.509 4.350 -0.000 0.000 0.257 9 T C 1.457 176.169 174.700 0.019 0.000 1.147 9 T CA 0.565 62.677 62.100 0.020 0.000 1.064 9 T CB 0.317 69.195 68.868 0.017 0.000 0.949 9 T HN 0.459 nan 8.240 nan 0.000 0.526 10 G N 1.014 109.829 108.800 0.025 0.000 2.159 10 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.227 10 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.227 10 G C -0.084 174.826 174.900 0.017 0.000 0.986 10 G CA -0.204 44.908 45.100 0.020 0.000 0.651 10 G HN 0.623 nan 8.290 nan 0.000 0.523 11 K N 0.712 121.124 120.400 0.020 0.000 2.174 11 K HA 0.545 4.865 4.320 -0.000 0.000 0.275 11 K C -0.381 176.232 176.600 0.021 0.000 1.015 11 K CA 0.019 56.318 56.287 0.019 0.000 0.933 11 K CB 1.061 33.573 32.500 0.019 0.000 1.025 11 K HN 0.067 nan 8.250 nan 0.000 0.463 12 T N 3.495 118.066 114.554 0.028 0.000 2.809 12 T HA 0.390 4.740 4.350 -0.000 0.000 0.296 12 T C 0.041 174.787 174.700 0.077 0.000 1.015 12 T CA -0.588 61.542 62.100 0.051 0.000 0.954 12 T CB 0.275 69.166 68.868 0.039 0.000 0.950 12 T HN 0.331 nan 8.240 nan 0.000 0.450 13 I N 3.210 123.823 120.570 0.071 0.000 2.577 13 I HA 0.471 4.641 4.170 -0.000 0.000 0.300 13 I C 0.891 177.048 176.117 0.067 0.000 0.990 13 I CA -0.701 60.629 61.300 0.050 0.000 1.283 13 I CB 1.480 39.491 38.000 0.018 0.000 1.411 13 I HN 0.566 nan 8.210 nan 0.000 0.515 14 T N 3.752 118.312 114.554 0.011 0.000 2.887 14 T HA 0.808 5.158 4.350 -0.000 0.000 0.288 14 T C -0.672 173.964 174.700 -0.107 0.000 1.021 14 T CA -0.863 61.180 62.100 -0.094 0.000 1.000 14 T CB 1.686 70.487 68.868 -0.112 0.000 1.034 14 T HN 0.371 nan 8.240 nan 0.000 0.467 15 L N 1.181 122.307 121.223 -0.161 0.000 2.422 15 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 15 L C -0.439 176.345 176.870 -0.143 0.000 0.984 15 L CA -1.110 53.657 54.840 -0.122 0.000 0.819 15 L CB 2.412 44.411 42.059 -0.101 0.000 1.330 15 L HN 0.579 nan 8.230 nan 0.000 0.410 16 E N 2.985 123.123 120.200 -0.104 0.000 2.115 16 E HA 0.493 4.843 4.350 -0.000 0.000 0.282 16 E C -0.786 175.767 176.600 -0.078 0.000 0.987 16 E CA -0.131 56.212 56.400 -0.095 0.000 0.797 16 E CB 2.147 31.803 29.700 -0.072 0.000 1.086 16 E HN 0.426 nan 8.360 nan 0.000 0.397 17 V N 0.141 120.005 119.914 -0.083 0.000 3.160 17 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 17 V C -0.444 175.614 176.094 -0.060 0.000 1.181 17 V CA -0.983 61.275 62.300 -0.069 0.000 1.047 17 V CB 2.650 34.425 31.823 -0.080 0.000 1.068 17 V HN 0.292 nan 8.190 nan 0.000 0.441 18 E N 1.331 121.503 120.200 -0.047 0.000 2.221 18 E HA 0.491 4.841 4.350 -0.000 0.000 0.268 18 E C -2.285 174.293 176.600 -0.037 0.000 0.933 18 E CA -2.333 54.044 56.400 -0.039 0.000 0.809 18 E CB 1.903 31.586 29.700 -0.029 0.000 1.190 18 E HN 0.492 nan 8.360 nan 0.000 0.406 19 P HA -0.159 nan 4.420 nan 0.000 0.218 19 P C 1.002 178.292 177.300 -0.018 0.000 1.146 19 P CA 1.419 64.503 63.100 -0.027 0.000 0.813 19 P CB 0.245 31.933 31.700 -0.020 0.000 0.778 20 S N -2.998 112.693 115.700 -0.016 0.000 2.593 20 S HA 0.037 4.507 4.470 -0.000 0.000 0.217 20 S C 0.659 175.254 174.600 -0.009 0.000 0.966 20 S CA -0.217 57.977 58.200 -0.011 0.000 0.914 20 S CB -0.706 62.487 63.200 -0.011 0.000 0.776 20 S HN 0.014 nan 8.310 nan 0.000 0.523 21 D N 3.692 124.083 120.400 -0.014 0.000 2.399 21 D HA 0.216 4.856 4.640 -0.000 0.000 0.241 21 D C 0.712 177.011 176.300 -0.001 0.000 1.133 21 D CA 0.523 54.515 54.000 -0.012 0.000 0.890 21 D CB 1.317 42.103 40.800 -0.023 0.000 1.201 21 D HN 0.477 nan 8.370 nan 0.000 0.432 22 T N -1.019 113.537 114.554 0.004 0.000 2.849 22 T HA 0.172 4.522 4.350 -0.000 0.000 0.284 22 T C 1.788 176.498 174.700 0.017 0.000 1.004 22 T CA -0.880 61.232 62.100 0.019 0.000 1.021 22 T CB 0.758 69.637 68.868 0.018 0.000 1.013 22 T HN 0.099 nan 8.240 nan 0.000 0.527 23 I N 0.877 121.469 120.570 0.037 0.000 2.264 23 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 23 I C 2.361 178.481 176.117 0.005 0.000 1.111 23 I CA 1.448 62.759 61.300 0.018 0.000 1.382 23 I CB -1.699 36.324 38.000 0.040 0.000 1.060 23 I HN 0.748 nan 8.210 nan 0.000 0.418 24 E N 0.514 120.721 120.200 0.011 0.000 2.150 24 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 24 E C 2.023 178.621 176.600 -0.003 0.000 0.985 24 E CA 0.739 57.142 56.400 0.005 0.000 0.814 24 E CB -0.318 29.387 29.700 0.008 0.000 0.752 24 E HN 0.451 nan 8.360 nan 0.000 0.466 25 N N 0.792 119.489 118.700 -0.004 0.000 2.069 25 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 25 N C 1.737 177.236 175.510 -0.018 0.000 1.031 25 N CA 1.502 54.545 53.050 -0.011 0.000 0.852 25 N CB 0.046 38.526 38.487 -0.012 0.000 1.018 25 N HN 0.060 nan 8.380 nan 0.000 0.423 26 V N 1.675 121.575 119.914 -0.022 0.000 2.295 26 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 26 V C 2.429 178.507 176.094 -0.027 0.000 1.049 26 V CA 1.675 63.956 62.300 -0.033 0.000 1.024 26 V CB -0.478 31.318 31.823 -0.045 0.000 0.648 26 V HN 0.333 nan 8.190 nan 0.000 0.447 27 K N 0.235 120.623 120.400 -0.019 0.000 2.097 27 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 27 K C 2.290 178.883 176.600 -0.012 0.000 1.049 27 K CA 1.379 57.658 56.287 -0.014 0.000 0.933 27 K CB -0.405 32.091 32.500 -0.008 0.000 0.717 27 K HN 0.484 nan 8.250 nan 0.000 0.442 28 A N 1.808 124.621 122.820 -0.011 0.000 1.933 28 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 28 A C 1.847 179.423 177.584 -0.014 0.000 1.175 28 A CA 1.487 53.518 52.037 -0.010 0.000 0.628 28 A CB -0.239 18.755 19.000 -0.009 0.000 0.814 28 A HN 0.188 nan 8.150 nan 0.000 0.444 29 K N -0.437 119.952 120.400 -0.019 0.000 2.097 29 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 29 K C 1.702 178.289 176.600 -0.021 0.000 1.050 29 K CA 1.334 57.607 56.287 -0.023 0.000 0.938 29 K CB -0.309 32.172 32.500 -0.032 0.000 0.718 29 K HN 0.538 nan 8.250 nan 0.000 0.442 30 I N 1.121 121.680 120.570 -0.019 0.000 2.226 30 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 30 I C 2.789 178.901 176.117 -0.009 0.000 1.100 30 I CA 1.245 62.537 61.300 -0.014 0.000 1.374 30 I CB -0.246 37.746 38.000 -0.012 0.000 1.057 30 I HN 0.276 nan 8.210 nan 0.000 0.413 31 Q N 0.877 120.672 119.800 -0.008 0.000 2.096 31 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 31 Q C 1.708 177.704 176.000 -0.006 0.000 0.982 31 Q CA 1.844 57.644 55.803 -0.005 0.000 0.850 31 Q CB 0.012 28.747 28.738 -0.005 0.000 0.901 31 Q HN 0.455 nan 8.270 nan 0.000 0.422 32 D N 0.125 120.520 120.400 -0.008 0.000 2.182 32 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 32 D C 1.537 177.833 176.300 -0.007 0.000 0.986 32 D CA 1.240 55.235 54.000 -0.008 0.000 0.847 32 D CB 0.105 40.899 40.800 -0.011 0.000 0.942 32 D HN 0.303 nan 8.370 nan 0.000 0.467 33 K N -0.150 120.245 120.400 -0.008 0.000 2.202 33 K HA 0.033 4.353 4.320 -0.000 0.000 0.201 33 K C 1.516 178.114 176.600 -0.002 0.000 1.051 33 K CA 0.505 56.789 56.287 -0.006 0.000 0.977 33 K CB 0.537 33.033 32.500 -0.007 0.000 0.792 33 K HN -0.055 nan 8.250 nan 0.000 0.469 34 E N -0.745 119.454 120.200 -0.002 0.000 2.490 34 E HA 0.088 4.438 4.350 -0.000 0.000 0.209 34 E C 0.947 177.548 176.600 0.001 0.000 0.971 34 E CA 0.512 56.912 56.400 0.001 0.000 0.988 34 E CB 1.245 30.947 29.700 0.002 0.000 1.029 34 E HN 0.405 nan 8.360 nan 0.000 0.496 35 G N 2.158 110.957 108.800 -0.000 0.000 2.162 35 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 35 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 35 G C 0.373 175.273 174.900 0.001 0.000 0.976 35 G CA 0.415 45.515 45.100 0.000 0.000 0.655 35 G HN 0.275 nan 8.290 nan 0.000 0.533 36 I N 2.026 122.597 120.570 0.001 0.000 2.396 36 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 36 I C -1.829 174.288 176.117 0.001 0.000 1.056 36 I CA -2.238 59.063 61.300 0.002 0.000 1.365 36 I CB 1.124 39.126 38.000 0.003 0.000 1.407 36 I HN -0.138 nan 8.210 nan 0.000 0.509 37 P HA 0.062 nan 4.420 nan 0.000 0.266 37 P C -2.033 175.268 177.300 0.002 0.000 1.195 37 P CA -0.956 62.145 63.100 0.001 0.000 0.768 37 P CB 0.126 31.828 31.700 0.002 0.000 0.838 38 P HA -0.226 nan 4.420 nan 0.000 0.217 38 P C 0.840 178.142 177.300 0.004 0.000 1.151 38 P CA 1.649 64.750 63.100 0.001 0.000 0.849 38 P CB -0.268 31.433 31.700 0.001 0.000 0.787 39 D N -1.120 119.283 120.400 0.004 0.000 2.371 39 D HA -0.149 4.491 4.640 -0.000 0.000 0.221 39 D C 1.379 177.683 176.300 0.006 0.000 0.986 39 D CA 0.875 54.878 54.000 0.006 0.000 0.899 39 D CB -0.994 39.809 40.800 0.006 0.000 0.902 39 D HN 0.275 nan 8.370 nan 0.000 0.530 40 Q N -0.637 119.166 119.800 0.006 0.000 2.319 40 Q HA 0.148 4.488 4.340 -0.000 0.000 0.202 40 Q C 0.021 176.026 176.000 0.007 0.000 0.896 40 Q CA 0.015 55.822 55.803 0.006 0.000 0.942 40 Q CB 0.538 29.280 28.738 0.006 0.000 1.083 40 Q HN 0.401 nan 8.270 nan 0.000 0.510 41 Q N 0.904 120.708 119.800 0.007 0.000 2.293 41 Q HA 0.420 4.760 4.340 -0.000 0.000 0.261 41 Q C -0.757 175.248 176.000 0.008 0.000 0.960 41 Q CA -0.266 55.541 55.803 0.007 0.000 0.882 41 Q CB 1.585 30.325 28.738 0.003 0.000 1.275 41 Q HN 0.009 nan 8.270 nan 0.000 0.445 42 R N 2.504 123.010 120.500 0.011 0.000 2.360 42 R HA 0.463 4.803 4.340 -0.000 0.000 0.318 42 R C -0.855 175.454 176.300 0.014 0.000 0.950 42 R CA -0.459 55.648 56.100 0.011 0.000 0.837 42 R CB 1.146 31.454 30.300 0.015 0.000 1.165 42 R HN 0.416 nan 8.270 nan 0.000 0.458 43 L N 4.656 125.879 121.223 0.001 0.000 2.309 43 L HA 0.533 4.873 4.340 -0.000 0.000 0.282 43 L C -0.489 176.381 176.870 0.000 0.000 1.036 43 L CA -0.840 53.999 54.840 -0.000 0.000 0.806 43 L CB 1.290 43.330 42.059 -0.033 0.000 1.220 43 L HN 0.439 nan 8.230 nan 0.000 0.429 44 I N 3.194 123.799 120.570 0.057 0.000 2.545 44 I HA 0.502 4.672 4.170 -0.000 0.000 0.292 44 I C -0.956 175.275 176.117 0.190 0.000 1.040 44 I CA -0.229 61.120 61.300 0.081 0.000 1.068 44 I CB 2.074 40.126 38.000 0.086 0.000 1.251 44 I HN 0.278 nan 8.210 nan 0.000 0.424 45 F N 5.296 125.220 119.950 -0.044 0.000 2.615 45 F HA 0.636 5.163 4.527 -0.000 0.000 0.312 45 F C 0.342 176.148 175.800 0.010 0.000 1.119 45 F CA -0.586 57.408 58.000 -0.010 0.000 0.979 45 F CB 1.871 40.827 39.000 -0.074 0.000 1.266 45 F HN 0.673 nan 8.300 nan 0.000 0.444 46 A N 3.507 125.883 122.820 -0.740 0.000 2.704 46 A HA 0.167 4.487 4.320 -0.000 0.000 0.299 46 A C 1.570 179.034 177.584 -0.200 0.000 1.507 46 A CA 1.644 53.355 52.037 -0.543 0.000 0.776 46 A CB -2.228 16.393 19.000 -0.631 0.000 1.027 46 A HN 2.773 nan 8.150 nan 0.000 0.475 47 G N -1.890 106.833 108.800 -0.128 0.000 2.179 47 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 47 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 47 G C -0.070 174.816 174.900 -0.022 0.000 1.010 47 G CA 1.215 46.275 45.100 -0.065 0.000 0.736 47 G HN 1.411 nan 8.290 nan 0.000 0.513 48 K N -0.270 120.129 120.400 -0.003 0.000 2.427 48 K HA 0.463 4.783 4.320 -0.000 0.000 0.252 48 K C -0.038 176.567 176.600 0.008 0.000 0.931 48 K CA -0.804 55.503 56.287 0.033 0.000 0.793 48 K CB 1.853 34.416 32.500 0.104 0.000 1.211 48 K HN 0.237 nan 8.250 nan 0.000 0.426 49 Q N 2.328 122.137 119.800 0.015 0.000 2.304 49 Q HA 0.213 4.553 4.340 -0.000 0.000 0.260 49 Q C -0.438 175.537 176.000 -0.041 0.000 0.965 49 Q CA -0.150 55.649 55.803 -0.007 0.000 0.898 49 Q CB 0.674 29.421 28.738 0.014 0.000 1.196 49 Q HN 0.320 nan 8.270 nan 0.000 0.402 50 L N 2.517 123.655 121.223 -0.141 0.000 2.349 50 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 50 L C 0.247 177.111 176.870 -0.010 0.000 1.115 50 L CA -0.092 54.584 54.840 -0.273 0.000 0.820 50 L CB 0.580 42.403 42.059 -0.393 0.000 1.135 50 L HN 0.532 nan 8.230 nan 0.000 0.445 51 E N 1.504 121.801 120.200 0.161 0.000 2.179 51 E HA 0.201 4.551 4.350 -0.000 0.000 0.275 51 E C -1.160 175.516 176.600 0.128 0.000 0.945 51 E CA -0.971 55.517 56.400 0.147 0.000 0.792 51 E CB 1.669 31.474 29.700 0.174 0.000 1.125 51 E HN 0.442 nan 8.360 nan 0.000 0.397 52 D N 0.858 121.302 120.400 0.074 0.000 2.506 52 D HA 0.082 4.722 4.640 -0.000 0.000 0.234 52 D C 1.225 177.559 176.300 0.058 0.000 1.143 52 D CA 1.488 55.521 54.000 0.056 0.000 0.871 52 D CB 0.895 41.716 40.800 0.035 0.000 1.190 52 D HN 0.791 nan 8.370 nan 0.000 0.459 53 G N 1.755 110.583 108.800 0.047 0.000 2.241 53 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 53 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 53 G C 0.545 175.467 174.900 0.037 0.000 0.998 53 G CA 0.085 45.205 45.100 0.035 0.000 0.621 53 G HN 0.529 nan 8.290 nan 0.000 0.519 54 R N 0.793 121.335 120.500 0.070 0.000 2.596 54 R HA 0.644 4.984 4.340 -0.000 0.000 0.267 54 R C 0.762 177.116 176.300 0.090 0.000 1.026 54 R CA 0.180 56.318 56.100 0.063 0.000 1.087 54 R CB 0.944 31.296 30.300 0.086 0.000 1.132 54 R HN 0.348 nan 8.270 nan 0.000 0.531 55 T N -1.859 112.728 114.554 0.056 0.000 2.936 55 T HA 0.279 4.629 4.350 -0.000 0.000 0.282 55 T C 1.505 176.275 174.700 0.117 0.000 1.003 55 T CA -0.904 61.232 62.100 0.059 0.000 1.005 55 T CB 0.749 69.626 68.868 0.016 0.000 1.097 55 T HN 0.407 nan 8.240 nan 0.000 0.532 56 L N 1.089 122.352 121.223 0.066 0.000 2.042 56 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 56 L C 3.177 180.078 176.870 0.052 0.000 1.076 56 L CA 1.842 56.710 54.840 0.047 0.000 0.749 56 L CB -0.943 41.090 42.059 -0.044 0.000 0.893 56 L HN 0.954 nan 8.230 nan 0.000 0.432 57 S N -0.982 114.730 115.700 0.019 0.000 2.383 57 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 57 S C 1.561 176.162 174.600 0.003 0.000 1.030 57 S CA 1.347 59.552 58.200 0.009 0.000 1.002 57 S CB -0.502 62.696 63.200 -0.004 0.000 0.829 57 S HN 0.379 nan 8.310 nan 0.000 0.467 58 D N 0.900 121.279 120.400 -0.035 0.000 2.190 58 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 58 D C 0.882 177.049 176.300 -0.221 0.000 0.992 58 D CA 1.200 55.103 54.000 -0.162 0.000 0.854 58 D CB -0.340 40.287 40.800 -0.288 0.000 0.936 58 D HN 0.634 nan 8.370 nan 0.000 0.462 59 Y N 0.325 120.650 120.300 0.041 0.000 2.493 59 Y HA 0.131 4.681 4.550 0.000 0.000 0.275 59 Y C 0.374 176.371 175.900 0.163 0.000 1.183 59 Y CA -0.351 57.817 58.100 0.113 0.000 1.258 59 Y CB -0.142 38.394 38.460 0.128 0.000 1.108 59 Y HN -0.138 nan 8.280 nan 0.000 0.521 60 N N 0.295 119.109 118.700 0.191 0.000 2.735 60 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 60 N C -0.624 174.968 175.510 0.137 0.000 1.083 60 N CA 0.732 53.883 53.050 0.169 0.000 0.703 60 N CB -1.763 36.850 38.487 0.209 0.000 1.005 60 N HN 0.390 nan 8.380 nan 0.000 0.550 61 I N 1.167 121.701 120.570 -0.059 0.000 2.352 61 I HA 0.054 4.224 4.170 -0.000 0.000 0.290 61 I C 1.010 177.044 176.117 -0.138 0.000 1.036 61 I CA 0.202 61.294 61.300 -0.346 0.000 1.336 61 I CB 0.679 38.357 38.000 -0.536 0.000 1.407 61 I HN 0.040 nan 8.210 nan 0.000 0.497 62 Q N 4.739 124.491 119.800 -0.080 0.000 2.962 62 Q HA 0.395 4.734 4.340 -0.000 0.000 0.282 62 Q C -0.457 175.527 176.000 -0.027 0.000 1.058 62 Q CA -1.164 54.626 55.803 -0.022 0.000 0.854 62 Q CB 1.540 30.298 28.738 0.032 0.000 1.441 62 Q HN 0.397 nan 8.270 nan 0.000 0.497 63 K N 1.096 121.490 120.400 -0.009 0.000 2.484 63 K HA -0.105 4.215 4.320 -0.000 0.000 0.280 63 K C -0.654 175.961 176.600 0.026 0.000 1.013 63 K CA 0.773 57.051 56.287 -0.015 0.000 1.029 63 K CB 0.142 32.639 32.500 -0.004 0.000 0.902 63 K HN 0.629 nan 8.250 nan 0.000 0.481 64 E N 0.615 120.817 120.200 0.002 0.000 2.971 64 E HA -0.201 4.149 4.350 -0.000 0.000 0.278 64 E C -0.776 175.984 176.600 0.266 0.000 1.009 64 E CA 0.529 57.020 56.400 0.152 0.000 0.862 64 E CB -1.154 28.709 29.700 0.273 0.000 1.436 64 E HN 0.579 nan 8.360 nan 0.000 0.434 65 S N 0.351 116.133 115.700 0.136 0.000 2.573 65 S HA 0.194 4.664 4.470 -0.000 0.000 0.277 65 S C 0.323 175.060 174.600 0.228 0.000 1.346 65 S CA 0.124 58.428 58.200 0.172 0.000 1.034 65 S CB 1.115 64.304 63.200 -0.018 0.000 0.879 65 S HN 0.162 nan 8.310 nan 0.000 0.528 66 T N 3.667 118.384 114.554 0.273 0.000 2.770 66 T HA 0.496 4.846 4.350 -0.000 0.000 0.283 66 T C -0.736 174.063 174.700 0.165 0.000 0.988 66 T CA -0.548 61.663 62.100 0.184 0.000 0.957 66 T CB 0.500 69.419 68.868 0.084 0.000 0.930 66 T HN 0.152 nan 8.240 nan 0.000 0.443 67 L N 3.193 124.436 121.223 0.033 0.000 2.352 67 L HA 0.543 4.882 4.340 -0.000 0.000 0.269 67 L C 0.023 176.792 176.870 -0.169 0.000 1.034 67 L CA -0.604 54.265 54.840 0.048 0.000 0.806 67 L CB 0.751 42.809 42.059 -0.001 0.000 1.244 67 L HN 0.639 nan 8.230 nan 0.000 0.447 68 H N 1.089 120.209 119.070 0.083 0.000 2.492 68 H HA 0.683 5.239 4.556 -0.000 0.000 0.345 68 H C -0.997 174.349 175.328 0.029 0.000 1.136 68 H CA -0.593 55.484 56.048 0.049 0.000 1.202 68 H CB 1.850 31.634 29.762 0.036 0.000 1.524 68 H HN 0.366 nan 8.280 nan 0.000 0.506 69 L N 4.189 125.480 121.223 0.114 0.000 2.333 69 L HA 0.586 4.926 4.340 -0.000 0.000 0.280 69 L C -1.137 175.772 176.870 0.064 0.000 1.004 69 L CA -0.844 54.035 54.840 0.064 0.000 0.820 69 L CB 1.224 43.302 42.059 0.032 0.000 1.247 69 L HN 0.536 nan 8.230 nan 0.000 0.416 70 V N 3.252 123.194 119.914 0.047 0.000 2.769 70 V HA 0.646 4.766 4.120 -0.000 0.000 0.312 70 V C -0.575 175.532 176.094 0.023 0.000 1.061 70 V CA -0.864 61.457 62.300 0.035 0.000 0.931 70 V CB 1.764 33.605 31.823 0.029 0.000 1.010 70 V HN 0.693 nan 8.190 nan 0.000 0.433 71 L N 3.471 124.705 121.223 0.019 0.000 2.322 71 L HA 0.628 4.968 4.340 -0.000 0.000 0.279 71 L C 0.848 177.725 176.870 0.011 0.000 1.036 71 L CA -0.707 54.141 54.840 0.014 0.000 0.807 71 L CB 1.545 43.611 42.059 0.012 0.000 1.226 71 L HN 0.738 nan 8.230 nan 0.000 0.433 72 R N 0.000 120.506 120.500 0.010 0.000 2.786 72 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 72 R CA 0.000 56.105 56.100 0.008 0.000 0.921 72 R CB 0.000 30.305 30.300 0.008 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535