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 2znv_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGGD 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 0.000 176.238 176.300 -0.103 0.000 0.000 1 M CA 0.000 55.254 55.300 -0.076 0.000 0.000 1 M CB 0.000 32.548 32.600 -0.087 0.000 0.000 2 Q N 3.425 123.144 119.800 -0.135 0.000 2.271 2 Q HA 0.764 5.105 4.340 0.001 0.000 0.258 2 Q C -0.709 175.063 176.000 -0.380 0.000 0.936 2 Q CA -0.453 55.242 55.803 -0.180 0.000 0.909 2 Q CB 2.386 31.060 28.738 -0.107 0.000 1.253 2 Q HN 0.825 nan 8.270 nan 0.000 0.440 3 I N -1.923 118.418 120.570 -0.382 0.000 2.957 3 I HA 0.668 4.838 4.170 0.001 0.000 0.310 3 I C -0.958 174.898 176.117 -0.435 0.000 1.063 3 I CA -1.234 59.748 61.300 -0.530 0.000 1.033 3 I CB 1.818 39.631 38.000 -0.313 0.000 1.230 3 I HN 0.287 nan 8.210 nan 0.000 0.447 4 F N 2.066 121.981 119.950 -0.059 0.000 2.538 4 F HA 0.753 5.279 4.527 -0.001 0.000 0.325 4 F C -0.356 175.392 175.800 -0.088 0.000 1.066 4 F CA -1.287 56.676 58.000 -0.062 0.000 0.946 4 F CB 2.239 41.208 39.000 -0.052 0.000 1.199 4 F HN 0.113 nan 8.300 nan 0.000 0.473 5 V N 1.872 121.853 119.914 0.112 0.000 2.577 5 V HA 0.302 4.423 4.120 0.001 0.000 0.303 5 V C -0.550 175.522 176.094 -0.038 0.000 1.042 5 V CA -1.136 61.162 62.300 -0.005 0.000 0.872 5 V CB 1.879 33.700 31.823 -0.004 0.000 0.998 5 V HN 0.612 nan 8.190 nan 0.000 0.423 6 K N 3.185 123.504 120.400 -0.135 0.000 2.312 6 K HA 0.463 4.783 4.320 0.001 0.000 0.287 6 K C 0.528 177.116 176.600 -0.020 0.000 1.062 6 K CA -0.161 56.070 56.287 -0.094 0.000 0.934 6 K CB 0.917 33.325 32.500 -0.153 0.000 1.027 6 K HN 0.950 nan 8.250 nan 0.000 0.478 7 T N 0.841 115.394 114.554 -0.001 0.000 2.770 7 T HA 0.165 4.516 4.350 0.001 0.000 0.281 7 T C 1.415 176.130 174.700 0.025 0.000 0.981 7 T CA -0.609 61.497 62.100 0.011 0.000 0.955 7 T CB 0.473 69.344 68.868 0.005 0.000 1.060 7 T HN 0.556 nan 8.240 nan 0.000 0.531 8 L N 0.641 121.877 121.223 0.022 0.000 2.362 8 L HA 0.038 4.379 4.340 0.001 0.000 0.219 8 L C 2.589 179.472 176.870 0.021 0.000 1.134 8 L CA 1.329 56.184 54.840 0.025 0.000 0.807 8 L CB -0.719 41.351 42.059 0.019 0.000 0.927 8 L HN 0.979 nan 8.230 nan 0.000 0.447 9 T N -4.348 110.215 114.554 0.016 0.000 3.145 9 T HA 0.337 4.687 4.350 0.001 0.000 0.255 9 T C 1.315 176.023 174.700 0.012 0.000 1.039 9 T CA 0.305 62.412 62.100 0.012 0.000 0.928 9 T CB 0.693 69.565 68.868 0.007 0.000 1.029 9 T HN 0.392 nan 8.240 nan 0.000 0.554 10 G N 1.741 110.552 108.800 0.019 0.000 2.159 10 G HA2 -0.226 3.734 3.960 0.001 0.000 0.256 10 G HA3 -0.226 3.734 3.960 0.001 0.000 0.256 10 G C 0.105 175.008 174.900 0.004 0.000 0.977 10 G CA -0.087 45.025 45.100 0.020 0.000 0.652 10 G HN 0.588 nan 8.290 nan 0.000 0.531 11 K N 0.442 120.840 120.400 -0.003 0.000 2.120 11 K HA 0.553 4.873 4.320 0.001 0.000 0.245 11 K C 0.170 176.754 176.600 -0.027 0.000 1.024 11 K CA 0.096 56.373 56.287 -0.016 0.000 0.906 11 K CB 0.511 33.003 32.500 -0.013 0.000 1.051 11 K HN 0.137 nan 8.250 nan 0.000 0.491 12 T N 1.745 116.272 114.554 -0.045 0.000 2.807 12 T HA 0.548 4.898 4.350 0.001 0.000 0.279 12 T C 0.265 174.941 174.700 -0.040 0.000 0.993 12 T CA -0.740 61.323 62.100 -0.060 0.000 0.970 12 T CB 0.520 69.309 68.868 -0.133 0.000 0.950 12 T HN 0.527 nan 8.240 nan 0.000 0.441 13 I N 0.153 120.724 120.570 0.002 0.000 2.797 13 I HA 0.880 5.051 4.170 0.001 0.000 0.307 13 I C 0.016 176.197 176.117 0.106 0.000 1.033 13 I CA -0.961 60.356 61.300 0.029 0.000 1.071 13 I CB 2.384 40.398 38.000 0.022 0.000 1.255 13 I HN 0.589 nan 8.210 nan 0.000 0.445 14 T N 2.663 117.290 114.554 0.123 0.000 2.885 14 T HA 0.724 5.075 4.350 0.001 0.000 0.285 14 T C -0.891 173.862 174.700 0.089 0.000 1.019 14 T CA -0.580 61.645 62.100 0.208 0.000 1.010 14 T CB 1.558 70.610 68.868 0.307 0.000 1.022 14 T HN 0.456 nan 8.240 nan 0.000 0.466 15 L N 2.219 123.468 121.223 0.044 0.000 2.362 15 L HA 0.584 4.925 4.340 0.001 0.000 0.271 15 L C 0.017 176.870 176.870 -0.029 0.000 1.002 15 L CA -0.726 54.112 54.840 -0.003 0.000 0.818 15 L CB 1.706 43.749 42.059 -0.027 0.000 1.298 15 L HN 0.911 nan 8.230 nan 0.000 0.420 16 E N 2.357 122.543 120.200 -0.023 0.000 2.146 16 E HA 0.621 4.972 4.350 0.001 0.000 0.282 16 E C -1.105 175.471 176.600 -0.039 0.000 0.989 16 E CA -0.476 55.904 56.400 -0.033 0.000 0.799 16 E CB 1.114 30.804 29.700 -0.017 0.000 1.088 16 E HN 0.458 nan 8.360 nan 0.000 0.397 17 V N 0.767 120.649 119.914 -0.054 0.000 3.181 17 V HA 0.664 4.784 4.120 0.001 0.000 0.308 17 V C -0.881 175.183 176.094 -0.050 0.000 1.214 17 V CA -1.069 61.200 62.300 -0.053 0.000 1.053 17 V CB 1.927 33.708 31.823 -0.070 0.000 1.069 17 V HN 0.623 nan 8.190 nan 0.000 0.441 18 E N 0.976 121.150 120.200 -0.042 0.000 2.244 18 E HA 0.651 5.002 4.350 0.001 0.000 0.266 18 E C -2.286 174.290 176.600 -0.041 0.000 0.914 18 E CA -2.364 54.013 56.400 -0.038 0.000 0.794 18 E CB 2.431 32.115 29.700 -0.027 0.000 1.210 18 E HN 0.526 nan 8.360 nan 0.000 0.414 19 P HA -0.137 nan 4.420 nan 0.000 0.219 19 P C 0.717 178.002 177.300 -0.024 0.000 1.146 19 P CA 1.219 64.297 63.100 -0.037 0.000 0.808 19 P CB 0.217 31.897 31.700 -0.033 0.000 0.779 20 S N -2.488 113.199 115.700 -0.021 0.000 2.522 20 S HA -0.023 4.448 4.470 0.001 0.000 0.227 20 S C 0.716 175.310 174.600 -0.010 0.000 0.986 20 S CA 0.014 58.206 58.200 -0.014 0.000 0.929 20 S CB -1.031 62.161 63.200 -0.014 0.000 0.769 20 S HN 0.016 nan 8.310 nan 0.000 0.529 21 D N 3.825 124.217 120.400 -0.013 0.000 2.533 21 D HA 0.139 4.780 4.640 0.001 0.000 0.236 21 D C 0.712 177.015 176.300 0.003 0.000 1.137 21 D CA 0.714 54.708 54.000 -0.010 0.000 0.867 21 D CB 1.016 41.805 40.800 -0.020 0.000 1.170 21 D HN 0.539 nan 8.370 nan 0.000 0.474 22 T N -0.313 114.246 114.554 0.008 0.000 2.868 22 T HA 0.119 4.470 4.350 0.001 0.000 0.292 22 T C 1.843 176.558 174.700 0.025 0.000 1.028 22 T CA -0.927 61.187 62.100 0.024 0.000 1.059 22 T CB 0.769 69.649 68.868 0.019 0.000 0.991 22 T HN 0.129 nan 8.240 nan 0.000 0.531 23 I N 1.006 121.605 120.570 0.048 0.000 2.264 23 I HA -0.129 4.042 4.170 0.001 0.000 0.248 23 I C 2.419 178.543 176.117 0.012 0.000 1.111 23 I CA 1.408 62.726 61.300 0.030 0.000 1.382 23 I CB -1.661 36.371 38.000 0.053 0.000 1.060 23 I HN 0.749 nan 8.210 nan 0.000 0.418 24 E N 0.713 120.923 120.200 0.017 0.000 2.085 24 E HA -0.248 4.102 4.350 0.001 0.000 0.194 24 E C 1.981 178.582 176.600 0.003 0.000 0.994 24 E CA 1.653 58.059 56.400 0.010 0.000 0.801 24 E CB -0.453 29.254 29.700 0.011 0.000 0.743 24 E HN 0.576 nan 8.360 nan 0.000 0.453 25 N N -0.174 118.527 118.700 0.002 0.000 2.120 25 N HA -0.164 4.577 4.740 0.001 0.000 0.188 25 N C 1.595 177.100 175.510 -0.009 0.000 1.024 25 N CA 1.201 54.249 53.050 -0.004 0.000 0.852 25 N CB 0.150 38.634 38.487 -0.005 0.000 1.003 25 N HN -0.027 nan 8.380 nan 0.000 0.424 26 V N 1.174 121.080 119.914 -0.014 0.000 2.358 26 V HA -0.189 3.932 4.120 0.001 0.000 0.246 26 V C 2.112 178.195 176.094 -0.018 0.000 1.047 26 V CA 1.561 63.847 62.300 -0.023 0.000 1.035 26 V CB -0.456 31.345 31.823 -0.036 0.000 0.658 26 V HN 0.322 nan 8.190 nan 0.000 0.452 27 K N 0.383 120.775 120.400 -0.012 0.000 2.097 27 K HA -0.126 4.195 4.320 0.001 0.000 0.206 27 K C 2.305 178.902 176.600 -0.005 0.000 1.049 27 K CA 1.400 57.682 56.287 -0.008 0.000 0.933 27 K CB -0.406 32.091 32.500 -0.004 0.000 0.717 27 K HN 0.484 nan 8.250 nan 0.000 0.442 28 A N 1.938 124.755 122.820 -0.004 0.000 1.902 28 A HA -0.206 4.115 4.320 0.001 0.000 0.217 28 A C 1.858 179.440 177.584 -0.004 0.000 1.181 28 A CA 1.542 53.577 52.037 -0.003 0.000 0.623 28 A CB -0.274 18.724 19.000 -0.003 0.000 0.818 28 A HN 0.202 nan 8.150 nan 0.000 0.443 29 K N -0.535 119.861 120.400 -0.007 0.000 2.148 29 K HA -0.006 4.315 4.320 0.001 0.000 0.204 29 K C 1.712 178.309 176.600 -0.004 0.000 1.050 29 K CA 1.365 57.648 56.287 -0.007 0.000 0.942 29 K CB -0.301 32.193 32.500 -0.011 0.000 0.724 29 K HN 0.550 nan 8.250 nan 0.000 0.446 30 I N 1.017 121.584 120.570 -0.006 0.000 2.286 30 I HA -0.265 3.906 4.170 0.001 0.000 0.245 30 I C 2.784 178.900 176.117 -0.000 0.000 1.104 30 I CA 1.028 62.327 61.300 -0.003 0.000 1.397 30 I CB -0.226 37.771 38.000 -0.005 0.000 1.072 30 I HN 0.251 nan 8.210 nan 0.000 0.417 31 Q N 1.141 120.941 119.800 -0.001 0.000 2.112 31 Q HA -0.284 4.057 4.340 0.001 0.000 0.206 31 Q C 1.684 177.684 176.000 0.001 0.000 0.987 31 Q CA 2.165 57.969 55.803 0.000 0.000 0.858 31 Q CB -0.009 28.730 28.738 0.000 0.000 0.905 31 Q HN 0.442 nan 8.270 nan 0.000 0.420 32 D N 0.251 120.651 120.400 0.000 0.000 2.116 32 D HA -0.175 4.466 4.640 0.001 0.000 0.193 32 D C 1.689 177.990 176.300 0.001 0.000 0.998 32 D CA 1.510 55.511 54.000 0.001 0.000 0.836 32 D CB -0.030 40.770 40.800 0.000 0.000 0.951 32 D HN 0.340 nan 8.370 nan 0.000 0.449 33 K N -0.186 120.215 120.400 0.002 0.000 2.166 33 K HA 0.024 4.345 4.320 0.001 0.000 0.201 33 K C 1.694 178.295 176.600 0.002 0.000 1.052 33 K CA 0.555 56.843 56.287 0.003 0.000 0.969 33 K CB 0.384 32.887 32.500 0.005 0.000 0.761 33 K HN -0.006 nan 8.250 nan 0.000 0.459 34 E N -0.638 119.563 120.200 0.002 0.000 2.431 34 E HA 0.058 4.409 4.350 0.001 0.000 0.200 34 E C 1.038 177.640 176.600 0.003 0.000 0.995 34 E CA 0.533 56.935 56.400 0.003 0.000 0.915 34 E CB 1.037 30.739 29.700 0.003 0.000 0.930 34 E HN 0.438 nan 8.360 nan 0.000 0.496 35 G N 2.013 110.815 108.800 0.002 0.000 2.162 35 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 35 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 35 G C 0.351 175.252 174.900 0.003 0.000 0.976 35 G CA 0.437 45.539 45.100 0.002 0.000 0.655 35 G HN 0.257 nan 8.290 nan 0.000 0.533 36 I N 1.996 122.568 120.570 0.003 0.000 2.352 36 I HA 0.300 4.470 4.170 0.001 0.000 0.290 36 I C -1.877 174.242 176.117 0.003 0.000 1.036 36 I CA -2.325 58.977 61.300 0.004 0.000 1.336 36 I CB 1.128 39.131 38.000 0.005 0.000 1.407 36 I HN -0.157 nan 8.210 nan 0.000 0.497 37 P HA 0.056 nan 4.420 nan 0.000 0.265 37 P C -2.038 175.265 177.300 0.004 0.000 1.193 37 P CA -0.947 62.155 63.100 0.003 0.000 0.765 37 P CB 0.133 31.835 31.700 0.004 0.000 0.823 38 P HA -0.249 nan 4.420 nan 0.000 0.216 38 P C 1.144 178.447 177.300 0.005 0.000 1.154 38 P CA 1.644 64.746 63.100 0.003 0.000 0.865 38 P CB -0.278 31.424 31.700 0.003 0.000 0.789 39 D N -0.518 119.885 120.400 0.006 0.000 2.263 39 D HA -0.205 4.436 4.640 0.001 0.000 0.208 39 D C 1.397 177.701 176.300 0.007 0.000 0.971 39 D CA 1.125 55.129 54.000 0.007 0.000 0.867 39 D CB -0.620 40.184 40.800 0.007 0.000 0.929 39 D HN 0.320 nan 8.370 nan 0.000 0.492 40 Q N -0.248 119.555 119.800 0.006 0.000 2.392 40 Q HA 0.100 4.441 4.340 0.001 0.000 0.203 40 Q C 0.346 176.350 176.000 0.007 0.000 0.917 40 Q CA -0.036 55.771 55.803 0.006 0.000 0.939 40 Q CB 0.522 29.263 28.738 0.006 0.000 1.063 40 Q HN 0.409 nan 8.270 nan 0.000 0.516 41 Q N 1.034 120.838 119.800 0.006 0.000 2.288 41 Q HA 0.250 4.591 4.340 0.001 0.000 0.254 41 Q C -0.467 175.537 176.000 0.007 0.000 0.932 41 Q CA -0.002 55.805 55.803 0.006 0.000 0.902 41 Q CB 0.873 29.613 28.738 0.004 0.000 1.203 41 Q HN -0.113 nan 8.270 nan 0.000 0.415 42 R N 2.789 123.295 120.500 0.010 0.000 2.409 42 R HA 0.470 4.810 4.340 0.001 0.000 0.313 42 R C -1.069 175.240 176.300 0.014 0.000 0.953 42 R CA -0.435 55.671 56.100 0.010 0.000 0.849 42 R CB 0.720 31.028 30.300 0.012 0.000 1.171 42 R HN 0.577 nan 8.270 nan 0.000 0.458 43 L N 4.120 125.345 121.223 0.003 0.000 2.329 43 L HA 0.585 4.926 4.340 0.001 0.000 0.279 43 L C -0.239 176.632 176.870 0.003 0.000 1.014 43 L CA -0.828 54.016 54.840 0.006 0.000 0.814 43 L CB 1.580 43.624 42.059 -0.025 0.000 1.257 43 L HN 0.293 nan 8.230 nan 0.000 0.424 44 I N 2.731 123.336 120.570 0.057 0.000 2.608 44 I HA 0.446 4.617 4.170 0.001 0.000 0.295 44 I C -1.046 175.178 176.117 0.179 0.000 1.049 44 I CA -0.506 60.831 61.300 0.063 0.000 1.063 44 I CB 2.042 40.065 38.000 0.037 0.000 1.248 44 I HN 0.376 nan 8.210 nan 0.000 0.424 45 F N 4.532 124.451 119.950 -0.051 0.000 2.573 45 F HA 0.646 5.174 4.527 0.001 0.000 0.316 45 F C 0.494 176.301 175.800 0.011 0.000 1.148 45 F CA -0.522 57.476 58.000 -0.002 0.000 0.940 45 F CB 1.684 40.650 39.000 -0.058 0.000 1.214 45 F HN 0.720 nan 8.300 nan 0.000 0.448 46 A N 3.874 126.276 122.820 -0.698 0.000 2.687 46 A HA 0.174 4.495 4.320 0.001 0.000 0.299 46 A C 1.586 179.030 177.584 -0.234 0.000 1.497 46 A CA 1.499 53.184 52.037 -0.585 0.000 0.751 46 A CB -2.196 16.310 19.000 -0.824 0.000 1.048 46 A HN 2.769 nan 8.150 nan 0.000 0.464 47 G N -1.878 106.829 108.800 -0.154 0.000 2.153 47 G HA2 -0.276 3.685 3.960 0.001 0.000 0.252 47 G HA3 -0.276 3.685 3.960 0.001 0.000 0.252 47 G C -0.008 174.875 174.900 -0.029 0.000 0.994 47 G CA 1.231 46.282 45.100 -0.081 0.000 0.698 47 G HN 1.291 nan 8.290 nan 0.000 0.521 48 K N 0.088 120.484 120.400 -0.007 0.000 2.324 48 K HA 0.465 4.786 4.320 0.001 0.000 0.253 48 K C 0.123 176.729 176.600 0.008 0.000 0.932 48 K CA -0.706 55.610 56.287 0.047 0.000 0.799 48 K CB 1.536 34.127 32.500 0.152 0.000 1.154 48 K HN 0.321 nan 8.250 nan 0.000 0.425 49 Q N 2.203 122.015 119.800 0.020 0.000 2.332 49 Q HA 0.216 4.557 4.340 0.001 0.000 0.263 49 Q C -0.530 175.431 176.000 -0.066 0.000 0.979 49 Q CA 0.006 55.803 55.803 -0.010 0.000 0.885 49 Q CB 0.635 29.386 28.738 0.021 0.000 1.218 49 Q HN 0.296 nan 8.270 nan 0.000 0.405 50 L N 3.118 124.244 121.223 -0.163 0.000 2.265 50 L HA 0.306 4.647 4.340 0.001 0.000 0.288 50 L C 0.119 176.964 176.870 -0.042 0.000 1.058 50 L CA -0.621 54.028 54.840 -0.318 0.000 0.809 50 L CB 0.627 42.444 42.059 -0.403 0.000 1.179 50 L HN 0.517 nan 8.230 nan 0.000 0.429 51 E N 1.967 122.242 120.200 0.126 0.000 2.214 51 E HA 0.255 4.605 4.350 0.001 0.000 0.274 51 E C -0.931 175.737 176.600 0.114 0.000 0.977 51 E CA -0.867 55.607 56.400 0.122 0.000 0.827 51 E CB 1.627 31.413 29.700 0.144 0.000 1.130 51 E HN 0.378 nan 8.360 nan 0.000 0.394 52 D N 0.214 120.655 120.400 0.068 0.000 2.443 52 D HA 0.265 4.906 4.640 0.001 0.000 0.239 52 D C 1.293 177.627 176.300 0.057 0.000 1.136 52 D CA 1.396 55.428 54.000 0.054 0.000 0.879 52 D CB 0.602 41.422 40.800 0.034 0.000 1.195 52 D HN 0.683 nan 8.370 nan 0.000 0.443 53 G N 1.370 110.199 108.800 0.048 0.000 2.213 53 G HA2 -0.238 3.723 3.960 0.001 0.000 0.236 53 G HA3 -0.238 3.723 3.960 0.001 0.000 0.236 53 G C 0.469 175.392 174.900 0.038 0.000 0.991 53 G CA -0.244 44.878 45.100 0.036 0.000 0.629 53 G HN 0.446 nan 8.290 nan 0.000 0.517 54 R N 0.845 121.389 120.500 0.073 0.000 2.674 54 R HA 0.700 5.041 4.340 0.001 0.000 0.266 54 R C 0.535 176.892 176.300 0.095 0.000 1.016 54 R CA 0.355 56.496 56.100 0.068 0.000 1.062 54 R CB 1.007 31.374 30.300 0.112 0.000 1.142 54 R HN 0.497 nan 8.270 nan 0.000 0.517 55 T N -2.575 112.010 114.554 0.051 0.000 2.950 55 T HA 0.351 4.702 4.350 0.001 0.000 0.288 55 T C 1.709 176.480 174.700 0.118 0.000 1.035 55 T CA -0.899 61.236 62.100 0.058 0.000 1.028 55 T CB 0.906 69.779 68.868 0.008 0.000 1.109 55 T HN 0.414 nan 8.240 nan 0.000 0.514 56 L N 1.150 122.419 121.223 0.078 0.000 2.042 56 L HA -0.132 4.208 4.340 0.001 0.000 0.210 56 L C 3.153 180.058 176.870 0.058 0.000 1.076 56 L CA 1.855 56.735 54.840 0.067 0.000 0.749 56 L CB -0.878 41.159 42.059 -0.037 0.000 0.893 56 L HN 0.950 nan 8.230 nan 0.000 0.432 57 S N -1.111 114.595 115.700 0.010 0.000 2.399 57 S HA -0.207 4.264 4.470 0.001 0.000 0.231 57 S C 1.543 176.126 174.600 -0.029 0.000 1.022 57 S CA 1.297 59.491 58.200 -0.009 0.000 0.983 57 S CB -0.482 62.706 63.200 -0.020 0.000 0.803 57 S HN 0.379 nan 8.310 nan 0.000 0.480 58 D N 0.900 121.248 120.400 -0.087 0.000 2.221 58 D HA -0.077 4.564 4.640 0.001 0.000 0.204 58 D C 0.870 176.977 176.300 -0.322 0.000 0.982 58 D CA 1.154 55.004 54.000 -0.251 0.000 0.857 58 D CB -0.304 40.239 40.800 -0.428 0.000 0.934 58 D HN 0.671 nan 8.370 nan 0.000 0.475 59 Y N -0.055 120.267 120.300 0.036 0.000 2.485 59 Y HA 0.146 4.697 4.550 0.002 0.000 0.260 59 Y C 0.483 176.479 175.900 0.159 0.000 1.173 59 Y CA -0.447 57.718 58.100 0.108 0.000 1.252 59 Y CB 0.126 38.662 38.460 0.128 0.000 1.123 59 Y HN -0.194 nan 8.280 nan 0.000 0.524 60 N N 0.622 119.425 118.700 0.172 0.000 2.725 60 N HA -0.224 4.517 4.740 0.001 0.000 0.249 60 N C -0.465 175.119 175.510 0.124 0.000 1.103 60 N CA 0.776 53.912 53.050 0.144 0.000 0.707 60 N CB -1.603 36.987 38.487 0.171 0.000 1.043 60 N HN 0.400 nan 8.380 nan 0.000 0.553 61 I N 1.119 121.655 120.570 -0.058 0.000 2.648 61 I HA -0.077 4.093 4.170 0.001 0.000 0.284 61 I C 1.192 177.203 176.117 -0.177 0.000 1.153 61 I CA 0.468 61.547 61.300 -0.368 0.000 1.426 61 I CB 0.515 38.196 38.000 -0.531 0.000 1.381 61 I HN 0.180 nan 8.210 nan 0.000 0.571 62 Q N 6.148 125.849 119.800 -0.165 0.000 2.683 62 Q HA 0.449 4.790 4.340 0.001 0.000 0.302 62 Q C -1.186 174.733 176.000 -0.136 0.000 1.042 62 Q CA -1.354 54.393 55.803 -0.094 0.000 0.773 62 Q CB 1.243 29.969 28.738 -0.019 0.000 1.508 62 Q HN 0.509 nan 8.270 nan 0.000 0.459 63 K N 0.401 120.734 120.400 -0.113 0.000 2.524 63 K HA -0.044 4.277 4.320 0.001 0.000 0.279 63 K C -0.561 175.925 176.600 -0.191 0.000 0.993 63 K CA 0.722 56.915 56.287 -0.156 0.000 1.030 63 K CB 0.212 32.652 32.500 -0.100 0.000 0.891 63 K HN 0.817 nan 8.250 nan 0.000 0.488 64 E N -0.339 119.627 120.200 -0.391 0.000 3.496 64 E HA -0.186 4.164 4.350 0.001 0.000 0.300 64 E C -0.777 175.667 176.600 -0.259 0.000 0.877 64 E CA 0.786 56.872 56.400 -0.524 0.000 1.050 64 E CB -1.403 28.234 29.700 -0.104 0.000 1.532 64 E HN 0.760 nan 8.360 nan 0.000 0.447 65 S N 0.819 116.395 115.700 -0.206 0.000 2.563 65 S HA 0.139 4.609 4.470 0.001 0.000 0.284 65 S C 0.304 174.892 174.600 -0.019 0.000 1.331 65 S CA 0.371 58.550 58.200 -0.035 0.000 1.047 65 S CB 1.032 64.087 63.200 -0.241 0.000 0.859 65 S HN 0.150 nan 8.310 nan 0.000 0.514 66 T N 4.364 119.038 114.554 0.199 0.000 2.772 66 T HA 0.446 4.796 4.350 0.001 0.000 0.288 66 T C -0.077 174.714 174.700 0.152 0.000 0.994 66 T CA -0.500 61.686 62.100 0.143 0.000 0.951 66 T CB 0.231 69.175 68.868 0.127 0.000 0.933 66 T HN 0.334 nan 8.240 nan 0.000 0.447 67 L N 3.445 124.678 121.223 0.016 0.000 2.375 67 L HA 0.555 4.896 4.340 0.001 0.000 0.268 67 L C 0.330 177.129 176.870 -0.118 0.000 1.058 67 L CA -1.072 53.812 54.840 0.072 0.000 0.803 67 L CB 0.808 42.864 42.059 -0.004 0.000 1.212 67 L HN 0.547 nan 8.230 nan 0.000 0.451 68 H N 2.357 121.476 119.070 0.081 0.000 2.547 68 H HA 0.398 4.955 4.556 0.001 0.000 0.342 68 H C -0.728 174.616 175.328 0.028 0.000 1.048 68 H CA -0.684 55.395 56.048 0.051 0.000 1.204 68 H CB 2.396 32.184 29.762 0.043 0.000 1.493 68 H HN 0.359 nan 8.280 nan 0.000 0.511 69 L N 3.413 124.699 121.223 0.106 0.000 2.367 69 L HA 0.212 4.553 4.340 0.001 0.000 0.275 69 L C -0.024 176.892 176.870 0.077 0.000 1.129 69 L CA -0.510 54.371 54.840 0.068 0.000 0.839 69 L CB 0.832 42.914 42.059 0.038 0.000 1.133 69 L HN 0.225 nan 8.230 nan 0.000 0.453 70 V N 4.527 124.473 119.914 0.052 0.000 2.628 70 V HA 0.352 4.473 4.120 0.001 0.000 0.306 70 V C 0.164 176.272 176.094 0.024 0.000 1.045 70 V CA -0.802 61.521 62.300 0.038 0.000 0.905 70 V CB 2.017 33.856 31.823 0.027 0.000 0.997 70 V HN 0.496 nan 8.190 nan 0.000 0.436 71 L N 4.239 125.474 121.223 0.019 0.000 2.455 71 L HA 0.322 4.663 4.340 0.001 0.000 0.272 71 L C 0.924 177.800 176.870 0.010 0.000 1.174 71 L CA -0.018 54.830 54.840 0.014 0.000 0.869 71 L CB 0.153 42.218 42.059 0.011 0.000 1.130 71 L HN 0.585 nan 8.230 nan 0.000 0.474 72 R N 2.979 123.485 120.500 0.009 0.000 2.679 72 R HA 0.184 4.525 4.340 0.001 0.000 0.268 72 R C -0.427 175.877 176.300 0.006 0.000 1.044 72 R CA -0.454 55.650 56.100 0.007 0.000 1.105 72 R CB 0.244 30.549 30.300 0.007 0.000 0.989 72 R HN 0.469 nan 8.270 nan 0.000 0.447 73 L N 3.207 124.433 121.223 0.005 0.000 2.514 73 L HA 0.019 4.359 4.340 0.001 0.000 0.280 73 L C 0.971 177.843 176.870 0.004 0.000 1.223 73 L CA 0.003 54.846 54.840 0.004 0.000 0.864 73 L CB 0.087 42.148 42.059 0.003 0.000 1.118 73 L HN 0.340 nan 8.230 nan 0.000 0.494 74 R N 2.082 122.584 120.500 0.003 0.000 2.623 74 R HA 0.080 4.421 4.340 0.001 0.000 0.271 74 R C 1.111 177.413 176.300 0.003 0.000 1.043 74 R CA 0.748 56.850 56.100 0.003 0.000 1.083 74 R CB -0.032 30.269 30.300 0.002 0.000 0.974 74 R HN 0.949 nan 8.270 nan 0.000 0.436 75 G N 0.709 109.511 108.800 0.003 0.000 2.155 75 G HA2 -0.260 3.701 3.960 0.001 0.000 0.257 75 G HA3 -0.260 3.701 3.960 0.001 0.000 0.257 75 G C 0.421 175.323 174.900 0.003 0.000 0.983 75 G CA 0.653 45.755 45.100 0.003 0.000 0.676 75 G HN 0.976 nan 8.290 nan 0.000 0.528 76 G N -1.772 107.030 108.800 0.003 0.000 2.753 76 G HA2 0.668 4.628 3.960 0.001 0.000 0.303 76 G HA3 0.668 4.628 3.960 0.001 0.000 0.303 76 G C -0.542 174.360 174.900 0.004 0.000 1.242 76 G CA 0.849 45.951 45.100 0.004 0.000 0.810 76 G HN 0.881 nan 8.290 nan 0.000 0.515 77 D N 0.000 120.403 120.400 0.005 0.000 0.000 77 D HA 0.000 4.641 4.640 0.001 0.000 0.000 77 D CA 0.000 54.004 54.000 0.006 0.000 0.000 77 D CB 0.000 40.804 40.800 0.006 0.000 0.000 77 D HN 0.000 nan 8.370 nan 0.000 0.000