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 2oob_1_B 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 0.000 176.223 176.300 -0.129 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.083 0.000 0.000 2 Q N 1.961 121.653 119.800 -0.179 0.000 2.274 2 Q HA 0.863 5.202 4.340 -0.000 0.000 0.260 2 Q C -0.988 174.732 176.000 -0.467 0.000 0.974 2 Q CA -0.897 54.727 55.803 -0.298 0.000 0.876 2 Q CB 2.947 31.503 28.738 -0.303 0.000 1.297 2 Q HN 0.677 nan 8.270 nan 0.000 0.446 3 I N -2.319 117.931 120.570 -0.533 0.000 3.042 3 I HA 0.656 4.826 4.170 -0.000 0.000 0.310 3 I C -1.232 174.426 176.117 -0.764 0.000 1.117 3 I CA -1.202 59.724 61.300 -0.625 0.000 1.003 3 I CB 1.727 39.530 38.000 -0.328 0.000 1.228 3 I HN 0.378 nan 8.210 nan 0.000 0.443 4 F N 2.015 121.931 119.950 -0.057 0.000 2.522 4 F HA 0.739 5.265 4.527 -0.001 0.000 0.324 4 F C -0.328 175.426 175.800 -0.077 0.000 1.077 4 F CA -1.144 56.821 58.000 -0.057 0.000 0.944 4 F CB 2.178 41.149 39.000 -0.049 0.000 1.175 4 F HN 0.095 nan 8.300 nan 0.000 0.468 5 V N 2.198 122.177 119.914 0.108 0.000 2.443 5 V HA 0.308 4.428 4.120 -0.000 0.000 0.293 5 V C -0.470 175.607 176.094 -0.027 0.000 1.021 5 V CA -1.095 61.209 62.300 0.007 0.000 0.848 5 V CB 1.559 33.380 31.823 -0.003 0.000 0.998 5 V HN 0.671 nan 8.190 nan 0.000 0.424 6 K N 3.446 123.761 120.400 -0.141 0.000 2.201 6 K HA 0.593 4.913 4.320 -0.000 0.000 0.278 6 K C 0.288 176.846 176.600 -0.071 0.000 1.027 6 K CA -0.221 55.972 56.287 -0.155 0.000 0.909 6 K CB 1.192 33.472 32.500 -0.367 0.000 1.062 6 K HN 0.868 nan 8.250 nan 0.000 0.465 7 T N 0.787 115.332 114.554 -0.015 0.000 2.936 7 T HA 0.280 4.630 4.350 -0.000 0.000 0.282 7 T C 1.201 175.922 174.700 0.036 0.000 1.003 7 T CA -0.902 61.208 62.100 0.017 0.000 1.005 7 T CB 0.814 69.689 68.868 0.012 0.000 1.097 7 T HN 0.579 nan 8.240 nan 0.000 0.532 8 L N 0.966 122.214 121.223 0.042 0.000 2.465 8 L HA 0.065 4.404 4.340 -0.000 0.000 0.224 8 L C 2.695 179.581 176.870 0.027 0.000 1.145 8 L CA 1.069 55.934 54.840 0.043 0.000 0.834 8 L CB -0.580 41.501 42.059 0.038 0.000 0.944 8 L HN 0.986 nan 8.230 nan 0.000 0.451 9 T N -3.934 110.632 114.554 0.019 0.000 3.148 9 T HA 0.208 4.558 4.350 -0.000 0.000 0.253 9 T C 1.449 176.154 174.700 0.009 0.000 1.134 9 T CA 0.481 62.589 62.100 0.013 0.000 1.051 9 T CB 0.379 69.252 68.868 0.009 0.000 0.959 9 T HN 0.445 nan 8.240 nan 0.000 0.525 10 G N 1.184 109.991 108.800 0.011 0.000 2.175 10 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 10 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 10 G C -0.042 174.855 174.900 -0.005 0.000 0.982 10 G CA 0.132 45.235 45.100 0.005 0.000 0.641 10 G HN 0.865 nan 8.290 nan 0.000 0.527 11 K N 1.003 121.401 120.400 -0.003 0.000 2.270 11 K HA 0.537 4.856 4.320 -0.000 0.000 0.276 11 K C -0.337 176.255 176.600 -0.013 0.000 1.023 11 K CA 0.233 56.516 56.287 -0.006 0.000 0.955 11 K CB 0.462 32.962 32.500 0.000 0.000 0.975 11 K HN 0.014 nan 8.250 nan 0.000 0.471 12 T N 5.310 119.854 114.554 -0.016 0.000 2.788 12 T HA 0.373 4.723 4.350 -0.000 0.000 0.296 12 T C -0.192 174.530 174.700 0.037 0.000 1.009 12 T CA -0.545 61.549 62.100 -0.009 0.000 0.949 12 T CB 0.113 68.943 68.868 -0.064 0.000 0.946 12 T HN 0.437 nan 8.240 nan 0.000 0.453 13 I N 2.991 123.598 120.570 0.061 0.000 2.365 13 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 13 I C 0.615 176.814 176.117 0.136 0.000 1.004 13 I CA -0.486 60.856 61.300 0.069 0.000 1.311 13 I CB 1.289 39.309 38.000 0.034 0.000 1.401 13 I HN 0.438 nan 8.210 nan 0.000 0.491 14 T N 6.919 121.552 114.554 0.132 0.000 2.795 14 T HA 0.546 4.895 4.350 -0.000 0.000 0.282 14 T C -0.400 174.298 174.700 -0.004 0.000 0.980 14 T CA -0.457 61.716 62.100 0.121 0.000 1.012 14 T CB 1.131 70.109 68.868 0.184 0.000 0.936 14 T HN 0.077 nan 8.240 nan 0.000 0.457 15 L N 2.707 123.876 121.223 -0.091 0.000 2.342 15 L HA 0.573 4.913 4.340 -0.000 0.000 0.271 15 L C 0.090 176.891 176.870 -0.114 0.000 1.008 15 L CA -0.998 53.790 54.840 -0.086 0.000 0.818 15 L CB 1.679 43.683 42.059 -0.091 0.000 1.296 15 L HN 0.543 nan 8.230 nan 0.000 0.427 16 E N 1.513 121.666 120.200 -0.078 0.000 2.081 16 E HA 0.566 4.916 4.350 -0.000 0.000 0.281 16 E C -0.931 175.626 176.600 -0.070 0.000 0.986 16 E CA -0.134 56.221 56.400 -0.074 0.000 0.796 16 E CB 0.846 30.517 29.700 -0.048 0.000 1.085 16 E HN 0.369 nan 8.360 nan 0.000 0.398 17 V N 0.654 120.519 119.914 -0.083 0.000 3.160 17 V HA 0.708 4.828 4.120 -0.000 0.000 0.310 17 V C -0.563 175.493 176.094 -0.064 0.000 1.181 17 V CA -0.960 61.296 62.300 -0.073 0.000 1.047 17 V CB 2.320 34.089 31.823 -0.090 0.000 1.068 17 V HN 0.382 nan 8.190 nan 0.000 0.441 18 E N 1.307 121.476 120.200 -0.052 0.000 2.263 18 E HA 0.501 4.851 4.350 -0.000 0.000 0.264 18 E C -2.272 174.300 176.600 -0.045 0.000 0.923 18 E CA -2.205 54.168 56.400 -0.045 0.000 0.802 18 E CB 2.056 31.736 29.700 -0.033 0.000 1.228 18 E HN 0.494 nan 8.360 nan 0.000 0.417 19 P HA -0.161 nan 4.420 nan 0.000 0.217 19 P C 1.078 178.361 177.300 -0.027 0.000 1.148 19 P CA 1.529 64.607 63.100 -0.037 0.000 0.828 19 P CB 0.253 31.934 31.700 -0.030 0.000 0.783 20 S N -2.712 112.973 115.700 -0.024 0.000 2.603 20 S HA 0.008 4.478 4.470 -0.000 0.000 0.220 20 S C 0.585 175.176 174.600 -0.015 0.000 0.967 20 S CA -0.097 58.092 58.200 -0.019 0.000 0.920 20 S CB -0.910 62.279 63.200 -0.018 0.000 0.773 20 S HN 0.017 nan 8.310 nan 0.000 0.529 21 D N 3.939 124.328 120.400 -0.019 0.000 2.458 21 D HA 0.186 4.826 4.640 -0.000 0.000 0.243 21 D C 0.771 177.070 176.300 -0.002 0.000 1.146 21 D CA 0.584 54.575 54.000 -0.015 0.000 0.877 21 D CB 1.097 41.882 40.800 -0.026 0.000 1.176 21 D HN 0.504 nan 8.370 nan 0.000 0.461 22 T N -0.412 114.145 114.554 0.005 0.000 2.813 22 T HA 0.102 4.451 4.350 -0.000 0.000 0.297 22 T C 1.764 176.480 174.700 0.026 0.000 1.036 22 T CA -0.871 61.242 62.100 0.022 0.000 1.044 22 T CB 0.705 69.584 68.868 0.019 0.000 0.993 22 T HN 0.119 nan 8.240 nan 0.000 0.535 23 I N 0.524 121.125 120.570 0.052 0.000 2.286 23 I HA -0.087 4.083 4.170 -0.000 0.000 0.248 23 I C 2.537 178.665 176.117 0.018 0.000 1.115 23 I CA 1.469 62.793 61.300 0.040 0.000 1.392 23 I CB -1.565 36.475 38.000 0.067 0.000 1.065 23 I HN 0.832 nan 8.210 nan 0.000 0.418 24 E N 1.500 121.712 120.200 0.021 0.000 2.077 24 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 24 E C 1.874 178.476 176.600 0.004 0.000 0.989 24 E CA 1.620 58.028 56.400 0.012 0.000 0.800 24 E CB -0.283 29.425 29.700 0.013 0.000 0.746 24 E HN 0.528 nan 8.360 nan 0.000 0.452 25 N N -0.753 117.948 118.700 0.002 0.000 2.061 25 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 25 N C 1.762 177.265 175.510 -0.011 0.000 1.030 25 N CA 1.496 54.542 53.050 -0.006 0.000 0.856 25 N CB -0.060 38.422 38.487 -0.008 0.000 1.023 25 N HN 0.016 nan 8.380 nan 0.000 0.424 26 V N 1.571 121.476 119.914 -0.014 0.000 2.343 26 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 26 V C 2.069 178.152 176.094 -0.018 0.000 1.051 26 V CA 1.614 63.899 62.300 -0.024 0.000 1.036 26 V CB -0.388 31.415 31.823 -0.032 0.000 0.654 26 V HN 0.286 nan 8.190 nan 0.000 0.451 27 K N 0.157 120.551 120.400 -0.010 0.000 2.063 27 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 27 K C 2.302 178.899 176.600 -0.005 0.000 1.048 27 K CA 1.537 57.821 56.287 -0.006 0.000 0.928 27 K CB -0.438 32.061 32.500 -0.001 0.000 0.713 27 K HN 0.487 nan 8.250 nan 0.000 0.442 28 A N 1.866 124.683 122.820 -0.005 0.000 1.902 28 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 28 A C 1.900 179.479 177.584 -0.008 0.000 1.181 28 A CA 1.607 53.641 52.037 -0.005 0.000 0.623 28 A CB -0.303 18.694 19.000 -0.005 0.000 0.818 28 A HN 0.208 nan 8.150 nan 0.000 0.443 29 K N -0.409 119.984 120.400 -0.012 0.000 2.057 29 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 29 K C 1.790 178.383 176.600 -0.012 0.000 1.049 29 K CA 1.512 57.790 56.287 -0.015 0.000 0.931 29 K CB -0.370 32.116 32.500 -0.023 0.000 0.714 29 K HN 0.537 nan 8.250 nan 0.000 0.440 30 I N 1.249 121.812 120.570 -0.011 0.000 2.226 30 I HA -0.325 3.844 4.170 -0.000 0.000 0.245 30 I C 2.848 178.964 176.117 -0.003 0.000 1.100 30 I CA 1.299 62.594 61.300 -0.007 0.000 1.374 30 I CB -0.321 37.675 38.000 -0.006 0.000 1.057 30 I HN 0.313 nan 8.210 nan 0.000 0.413 31 Q N 1.056 120.854 119.800 -0.003 0.000 2.061 31 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 31 Q C 1.722 177.721 176.000 -0.001 0.000 0.984 31 Q CA 2.112 57.914 55.803 -0.001 0.000 0.846 31 Q CB 0.017 28.754 28.738 -0.001 0.000 0.902 31 Q HN 0.434 nan 8.270 nan 0.000 0.421 32 D N 0.586 120.984 120.400 -0.003 0.000 2.123 32 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 32 D C 1.693 177.992 176.300 -0.002 0.000 0.992 32 D CA 1.970 55.968 54.000 -0.003 0.000 0.833 32 D CB -0.105 40.692 40.800 -0.005 0.000 0.954 32 D HN 0.555 nan 8.370 nan 0.000 0.455 33 K N -0.169 120.230 120.400 -0.002 0.000 2.356 33 K HA 0.109 4.429 4.320 -0.000 0.000 0.195 33 K C 1.273 177.875 176.600 0.002 0.000 1.037 33 K CA 0.669 56.956 56.287 0.001 0.000 1.014 33 K CB 0.477 32.978 32.500 0.001 0.000 0.815 33 K HN -0.109 nan 8.250 nan 0.000 0.507 34 E N -0.020 120.182 120.200 0.002 0.000 2.541 34 E HA 0.104 4.454 4.350 -0.000 0.000 0.219 34 E C 0.769 177.371 176.600 0.003 0.000 0.922 34 E CA 0.610 57.012 56.400 0.003 0.000 1.095 34 E CB 1.431 31.134 29.700 0.004 0.000 1.112 34 E HN 0.492 nan 8.360 nan 0.000 0.516 35 G N 2.166 110.968 108.800 0.002 0.000 2.176 35 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 35 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 35 G C 0.303 175.205 174.900 0.002 0.000 0.979 35 G CA 0.308 45.410 45.100 0.002 0.000 0.641 35 G HN 0.214 nan 8.290 nan 0.000 0.530 36 I N 2.225 122.796 120.570 0.003 0.000 2.352 36 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 36 I C -1.899 174.219 176.117 0.003 0.000 1.036 36 I CA -2.355 58.947 61.300 0.003 0.000 1.336 36 I CB 1.224 39.227 38.000 0.004 0.000 1.407 36 I HN -0.158 nan 8.210 nan 0.000 0.497 37 P HA 0.059 nan 4.420 nan 0.000 0.266 37 P C -2.032 175.270 177.300 0.003 0.000 1.195 37 P CA -0.965 62.137 63.100 0.003 0.000 0.768 37 P CB 0.127 31.829 31.700 0.003 0.000 0.838 38 P HA -0.242 nan 4.420 nan 0.000 0.217 38 P C 0.703 178.006 177.300 0.005 0.000 1.151 38 P CA 1.686 64.789 63.100 0.004 0.000 0.849 38 P CB -0.246 31.457 31.700 0.004 0.000 0.787 39 D N -1.443 118.961 120.400 0.006 0.000 2.347 39 D HA -0.132 4.507 4.640 -0.000 0.000 0.215 39 D C 1.433 177.737 176.300 0.007 0.000 0.976 39 D CA 0.779 54.782 54.000 0.006 0.000 0.884 39 D CB -1.106 39.698 40.800 0.006 0.000 0.915 39 D HN 0.239 nan 8.370 nan 0.000 0.526 40 Q N -0.499 119.305 119.800 0.006 0.000 2.403 40 Q HA 0.145 4.485 4.340 -0.000 0.000 0.203 40 Q C -0.017 175.988 176.000 0.008 0.000 0.932 40 Q CA 0.162 55.969 55.803 0.007 0.000 0.945 40 Q CB 0.309 29.051 28.738 0.006 0.000 1.045 40 Q HN 0.393 nan 8.270 nan 0.000 0.511 41 Q N 0.700 120.505 119.800 0.007 0.000 2.293 41 Q HA 0.385 4.725 4.340 -0.000 0.000 0.261 41 Q C -0.658 175.347 176.000 0.008 0.000 0.960 41 Q CA -0.574 55.234 55.803 0.008 0.000 0.882 41 Q CB 1.311 30.052 28.738 0.005 0.000 1.275 41 Q HN -0.088 nan 8.270 nan 0.000 0.445 42 R N 2.536 123.043 120.500 0.011 0.000 2.534 42 R HA 0.539 4.879 4.340 -0.000 0.000 0.301 42 R C -1.035 175.274 176.300 0.015 0.000 0.961 42 R CA -0.600 55.506 56.100 0.010 0.000 0.871 42 R CB 1.118 31.425 30.300 0.011 0.000 1.170 42 R HN 0.586 nan 8.270 nan 0.000 0.446 43 L N 4.127 125.352 121.223 0.003 0.000 2.322 43 L HA 0.542 4.882 4.340 -0.000 0.000 0.281 43 L C -0.295 176.578 176.870 0.006 0.000 1.014 43 L CA -0.871 53.975 54.840 0.010 0.000 0.815 43 L CB 1.546 43.596 42.059 -0.015 0.000 1.247 43 L HN 0.269 nan 8.230 nan 0.000 0.421 44 I N 3.511 124.119 120.570 0.063 0.000 2.406 44 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 44 I C -0.818 175.404 176.117 0.176 0.000 0.999 44 I CA -0.473 60.867 61.300 0.067 0.000 1.124 44 I CB 1.535 39.568 38.000 0.055 0.000 1.289 44 I HN 0.389 nan 8.210 nan 0.000 0.441 45 F N 4.989 124.902 119.950 -0.061 0.000 2.588 45 F HA 0.642 5.169 4.527 -0.000 0.000 0.314 45 F C 0.413 176.200 175.800 -0.022 0.000 1.134 45 F CA -0.447 57.541 58.000 -0.021 0.000 0.961 45 F CB 1.751 40.725 39.000 -0.044 0.000 1.239 45 F HN 0.703 nan 8.300 nan 0.000 0.448 46 A N 3.800 126.179 122.820 -0.735 0.000 2.687 46 A HA 0.193 4.513 4.320 -0.000 0.000 0.299 46 A C 1.520 178.970 177.584 -0.223 0.000 1.497 46 A CA 1.463 53.151 52.037 -0.581 0.000 0.751 46 A CB -2.209 16.371 19.000 -0.700 0.000 1.048 46 A HN 2.784 nan 8.150 nan 0.000 0.464 47 G N -1.676 107.025 108.800 -0.164 0.000 2.203 47 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 47 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 47 G C 0.034 174.908 174.900 -0.044 0.000 1.012 47 G CA 1.391 46.439 45.100 -0.088 0.000 0.749 47 G HN 1.271 nan 8.290 nan 0.000 0.512 48 K N -0.566 119.811 120.400 -0.038 0.000 2.375 48 K HA 0.516 4.835 4.320 -0.000 0.000 0.249 48 K C -0.177 176.392 176.600 -0.052 0.000 0.942 48 K CA -0.733 55.546 56.287 -0.013 0.000 0.806 48 K CB 1.905 34.428 32.500 0.038 0.000 1.227 48 K HN 0.169 nan 8.250 nan 0.000 0.430 49 Q N 3.200 122.977 119.800 -0.039 0.000 2.278 49 Q HA 0.291 4.631 4.340 -0.000 0.000 0.257 49 Q C -0.991 174.944 176.000 -0.109 0.000 0.928 49 Q CA -0.561 55.210 55.803 -0.053 0.000 0.932 49 Q CB 0.726 29.456 28.738 -0.014 0.000 1.221 49 Q HN 0.483 nan 8.270 nan 0.000 0.434 50 L N 3.844 124.952 121.223 -0.192 0.000 2.360 50 L HA 0.257 4.597 4.340 -0.000 0.000 0.276 50 L C 0.109 176.953 176.870 -0.043 0.000 1.121 50 L CA -0.020 54.623 54.840 -0.329 0.000 0.845 50 L CB 0.641 42.476 42.059 -0.374 0.000 1.143 50 L HN 0.599 nan 8.230 nan 0.000 0.452 51 E N 1.734 122.015 120.200 0.134 0.000 2.266 51 E HA 0.045 4.395 4.350 -0.000 0.000 0.277 51 E C -0.087 176.592 176.600 0.131 0.000 1.018 51 E CA -0.708 55.777 56.400 0.143 0.000 0.840 51 E CB 1.506 31.310 29.700 0.175 0.000 1.082 51 E HN 0.485 nan 8.360 nan 0.000 0.395 52 D N 2.384 122.829 120.400 0.076 0.000 2.123 52 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 52 D C 1.728 178.062 176.300 0.057 0.000 0.992 52 D CA 1.298 55.331 54.000 0.056 0.000 0.833 52 D CB -0.142 40.679 40.800 0.035 0.000 0.954 52 D HN 0.680 nan 8.370 nan 0.000 0.455 53 G N -0.242 108.591 108.800 0.054 0.000 2.880 53 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.209 53 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.209 53 G C 0.764 175.685 174.900 0.034 0.000 1.157 53 G CA -0.170 44.952 45.100 0.036 0.000 0.779 53 G HN 0.117 nan 8.290 nan 0.000 0.539 54 R N 0.184 120.722 120.500 0.063 0.000 2.553 54 R HA 0.493 4.833 4.340 -0.000 0.000 0.263 54 R C 0.215 176.555 176.300 0.068 0.000 1.066 54 R CA -0.157 55.962 56.100 0.033 0.000 1.135 54 R CB 0.608 30.911 30.300 0.005 0.000 1.148 54 R HN 0.196 nan 8.270 nan 0.000 0.558 55 T N -2.404 112.161 114.554 0.019 0.000 2.948 55 T HA 0.296 4.645 4.350 -0.000 0.000 0.285 55 T C 1.596 176.353 174.700 0.094 0.000 1.019 55 T CA -0.929 61.194 62.100 0.039 0.000 1.013 55 T CB 0.825 69.691 68.868 -0.003 0.000 1.117 55 T HN 0.435 nan 8.240 nan 0.000 0.533 56 L N 0.582 121.843 121.223 0.063 0.000 2.042 56 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 56 L C 3.079 179.979 176.870 0.050 0.000 1.076 56 L CA 1.516 56.389 54.840 0.054 0.000 0.749 56 L CB -0.826 41.210 42.059 -0.038 0.000 0.893 56 L HN 0.743 nan 8.230 nan 0.000 0.432 57 S N -0.549 115.154 115.700 0.004 0.000 2.399 57 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 57 S C 1.479 176.062 174.600 -0.028 0.000 1.022 57 S CA 1.197 59.392 58.200 -0.009 0.000 0.983 57 S CB -0.319 62.869 63.200 -0.020 0.000 0.803 57 S HN 0.439 nan 8.310 nan 0.000 0.480 58 D N 0.304 120.651 120.400 -0.088 0.000 2.218 58 D HA -0.077 4.562 4.640 -0.000 0.000 0.204 58 D C 0.657 176.766 176.300 -0.319 0.000 0.976 58 D CA 1.046 54.906 54.000 -0.233 0.000 0.853 58 D CB -0.157 40.426 40.800 -0.363 0.000 0.939 58 D HN 0.554 nan 8.370 nan 0.000 0.481 59 Y N 0.006 120.327 120.300 0.035 0.000 2.493 59 Y HA 0.170 4.719 4.550 -0.001 0.000 0.275 59 Y C 0.634 176.610 175.900 0.127 0.000 1.183 59 Y CA -0.349 57.806 58.100 0.092 0.000 1.258 59 Y CB -0.388 38.140 38.460 0.112 0.000 1.108 59 Y HN -0.109 nan 8.280 nan 0.000 0.521 60 N N 1.000 119.796 118.700 0.160 0.000 2.708 60 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 60 N C -0.661 174.932 175.510 0.138 0.000 1.097 60 N CA -0.111 53.022 53.050 0.137 0.000 0.710 60 N CB -0.779 37.797 38.487 0.150 0.000 1.032 60 N HN 0.318 nan 8.380 nan 0.000 0.551 61 I N 1.630 122.207 120.570 0.013 0.000 2.436 61 I HA 0.013 4.182 4.170 -0.000 0.000 0.289 61 I C 0.850 176.883 176.117 -0.140 0.000 1.083 61 I CA 0.508 61.653 61.300 -0.258 0.000 1.372 61 I CB 0.755 38.484 38.000 -0.451 0.000 1.408 61 I HN 0.160 nan 8.210 nan 0.000 0.516 62 Q N 5.636 125.376 119.800 -0.100 0.000 2.385 62 Q HA 0.355 4.694 4.340 -0.000 0.000 0.262 62 Q C -0.361 175.589 176.000 -0.082 0.000 1.050 62 Q CA -1.195 54.576 55.803 -0.054 0.000 0.903 62 Q CB 1.829 30.571 28.738 0.007 0.000 1.325 62 Q HN 0.502 nan 8.270 nan 0.000 0.485 63 K N 0.340 120.701 120.400 -0.065 0.000 2.550 63 K HA -0.111 4.208 4.320 -0.000 0.000 0.280 63 K C -0.537 176.026 176.600 -0.062 0.000 0.987 63 K CA 0.517 56.753 56.287 -0.085 0.000 1.048 63 K CB 0.280 32.747 32.500 -0.055 0.000 0.879 63 K HN 0.619 nan 8.250 nan 0.000 0.491 64 E N -0.288 119.829 120.200 -0.140 0.000 3.496 64 E HA -0.195 4.155 4.350 -0.000 0.000 0.300 64 E C -0.870 175.793 176.600 0.104 0.000 0.877 64 E CA 1.315 57.698 56.400 -0.027 0.000 1.050 64 E CB -1.403 28.400 29.700 0.171 0.000 1.532 64 E HN 0.675 nan 8.360 nan 0.000 0.447 65 S N 0.317 116.012 115.700 -0.008 0.000 2.579 65 S HA 0.295 4.765 4.470 -0.000 0.000 0.275 65 S C 0.295 174.967 174.600 0.120 0.000 1.345 65 S CA 0.075 58.314 58.200 0.065 0.000 1.031 65 S CB 1.075 64.144 63.200 -0.220 0.000 0.892 65 S HN 0.166 nan 8.310 nan 0.000 0.529 66 T N 3.852 118.573 114.554 0.278 0.000 2.772 66 T HA 0.444 4.794 4.350 -0.000 0.000 0.288 66 T C -0.152 174.704 174.700 0.261 0.000 0.994 66 T CA -0.503 61.741 62.100 0.240 0.000 0.951 66 T CB 0.238 69.226 68.868 0.200 0.000 0.933 66 T HN 0.331 nan 8.240 nan 0.000 0.447 67 L N 3.272 124.563 121.223 0.112 0.000 2.399 67 L HA 0.521 4.861 4.340 -0.000 0.000 0.265 67 L C 0.420 177.290 176.870 0.001 0.000 1.089 67 L CA -1.064 53.869 54.840 0.155 0.000 0.802 67 L CB 0.733 42.814 42.059 0.037 0.000 1.180 67 L HN 0.542 nan 8.230 nan 0.000 0.454 68 H N 2.329 121.459 119.070 0.100 0.000 2.481 68 H HA 0.339 4.895 4.556 0.001 0.000 0.333 68 H C -0.913 174.437 175.328 0.036 0.000 1.066 68 H CA -0.762 55.322 56.048 0.060 0.000 1.209 68 H CB 2.708 32.498 29.762 0.046 0.000 1.445 68 H HN 0.244 nan 8.280 nan 0.000 0.488 69 L N 4.362 125.641 121.223 0.093 0.000 2.289 69 L HA 0.366 4.706 4.340 -0.000 0.000 0.285 69 L C -0.977 175.930 176.870 0.061 0.000 1.049 69 L CA -0.447 54.428 54.840 0.058 0.000 0.804 69 L CB 1.174 43.249 42.059 0.027 0.000 1.195 69 L HN 0.304 nan 8.230 nan 0.000 0.428 70 V N 5.540 125.481 119.914 0.045 0.000 2.656 70 V HA 0.465 4.585 4.120 -0.000 0.000 0.307 70 V C -0.404 175.703 176.094 0.023 0.000 1.051 70 V CA -0.824 61.496 62.300 0.034 0.000 0.893 70 V CB 1.741 33.581 31.823 0.030 0.000 0.999 70 V HN 0.527 nan 8.190 nan 0.000 0.426 71 L N 3.859 125.093 121.223 0.019 0.000 2.399 71 L HA 0.543 4.882 4.340 -0.000 0.000 0.266 71 L C 0.586 177.462 176.870 0.011 0.000 1.114 71 L CA 0.225 55.074 54.840 0.014 0.000 0.804 71 L CB 0.762 42.828 42.059 0.012 0.000 1.146 71 L HN 0.631 nan 8.230 nan 0.000 0.451 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