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 3h7p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV LRLRG 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 0.000 176.231 176.300 -0.115 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.081 0.000 0.000 1 M CB 0.000 32.556 32.600 -0.073 0.000 0.000 2 Q N 4.670 124.371 119.800 -0.165 0.000 2.342 2 Q HA 0.848 5.188 4.340 0.000 0.000 0.267 2 Q C -1.119 174.661 176.000 -0.366 0.000 1.038 2 Q CA -0.872 54.779 55.803 -0.253 0.000 0.832 2 Q CB 2.993 31.550 28.738 -0.303 0.000 1.323 2 Q HN 0.751 nan 8.270 nan 0.000 0.448 3 I N -2.262 118.076 120.570 -0.387 0.000 2.934 3 I HA 0.613 4.783 4.170 0.000 0.000 0.306 3 I C -1.212 174.621 176.117 -0.473 0.000 1.110 3 I CA -1.146 59.901 61.300 -0.421 0.000 1.019 3 I CB 1.595 39.468 38.000 -0.211 0.000 1.227 3 I HN 0.330 nan 8.210 nan 0.000 0.434 4 F N 2.688 122.619 119.950 -0.032 0.000 2.422 4 F HA 0.663 5.190 4.527 0.000 0.000 0.333 4 F C -0.032 175.730 175.800 -0.063 0.000 1.095 4 F CA -0.931 57.044 58.000 -0.042 0.000 1.038 4 F CB 1.962 40.939 39.000 -0.038 0.000 1.156 4 F HN 0.097 nan 8.300 nan 0.000 0.483 5 V N 3.366 123.346 119.914 0.110 0.000 2.409 5 V HA 0.312 4.432 4.120 0.000 0.000 0.290 5 V C -0.326 175.755 176.094 -0.022 0.000 1.017 5 V CA -1.206 61.102 62.300 0.014 0.000 0.841 5 V CB 1.403 33.229 31.823 0.005 0.000 1.003 5 V HN 0.627 nan 8.190 nan 0.000 0.426 6 K N 3.002 123.322 120.400 -0.133 0.000 2.234 6 K HA 0.544 4.864 4.320 0.000 0.000 0.282 6 K C 0.562 177.134 176.600 -0.046 0.000 1.039 6 K CA -0.311 55.896 56.287 -0.135 0.000 0.928 6 K CB 1.614 33.930 32.500 -0.307 0.000 1.039 6 K HN 0.857 nan 8.250 nan 0.000 0.470 7 T N -0.565 113.991 114.554 0.003 0.000 2.880 7 T HA 0.134 4.484 4.350 0.000 0.000 0.279 7 T C 1.098 175.831 174.700 0.056 0.000 0.990 7 T CA -0.839 61.280 62.100 0.032 0.000 0.938 7 T CB 0.530 69.410 68.868 0.021 0.000 1.206 7 T HN 0.379 nan 8.240 nan 0.000 0.573 8 L N 1.066 122.318 121.223 0.049 0.000 2.093 8 L HA 0.041 4.381 4.340 0.000 0.000 0.208 8 L C 2.606 179.497 176.870 0.034 0.000 1.085 8 L CA 2.637 57.505 54.840 0.047 0.000 0.755 8 L CB -1.363 40.716 42.059 0.032 0.000 0.904 8 L HN 1.031 nan 8.230 nan 0.000 0.435 9 T N -3.676 110.893 114.554 0.025 0.000 3.163 9 T HA 0.252 4.602 4.350 0.000 0.000 0.260 9 T C 1.495 176.204 174.700 0.015 0.000 1.156 9 T CA 0.510 62.620 62.100 0.017 0.000 1.072 9 T CB -0.415 68.460 68.868 0.012 0.000 0.937 9 T HN 0.657 nan 8.240 nan 0.000 0.528 10 G N 1.368 110.180 108.800 0.020 0.000 2.195 10 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 10 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 10 G C 0.034 174.934 174.900 -0.000 0.000 0.984 10 G CA 0.124 45.231 45.100 0.012 0.000 0.633 10 G HN 0.873 nan 8.290 nan 0.000 0.525 11 K N 1.356 121.758 120.400 0.003 0.000 2.451 11 K HA 0.386 4.706 4.320 0.000 0.000 0.280 11 K C -0.446 176.151 176.600 -0.004 0.000 1.020 11 K CA 0.647 56.934 56.287 0.000 0.000 1.008 11 K CB 0.165 32.669 32.500 0.006 0.000 0.917 11 K HN 0.059 nan 8.250 nan 0.000 0.478 12 T N 5.770 120.321 114.554 -0.005 0.000 2.758 12 T HA 0.392 4.742 4.350 0.000 0.000 0.285 12 T C -0.123 174.604 174.700 0.046 0.000 0.981 12 T CA -0.565 61.538 62.100 0.006 0.000 0.965 12 T CB 0.347 69.197 68.868 -0.030 0.000 0.927 12 T HN 0.454 nan 8.240 nan 0.000 0.448 13 I N 2.565 123.173 120.570 0.063 0.000 2.437 13 I HA 0.379 4.549 4.170 0.000 0.000 0.298 13 I C 0.399 176.583 176.117 0.111 0.000 0.984 13 I CA -0.665 60.674 61.300 0.065 0.000 1.214 13 I CB 1.787 39.806 38.000 0.033 0.000 1.365 13 I HN 0.434 nan 8.210 nan 0.000 0.469 14 T N 6.873 121.479 114.554 0.086 0.000 2.770 14 T HA 0.598 4.948 4.350 0.000 0.000 0.283 14 T C -0.335 174.347 174.700 -0.032 0.000 0.988 14 T CA -0.451 61.677 62.100 0.045 0.000 0.957 14 T CB 0.775 69.695 68.868 0.086 0.000 0.930 14 T HN 0.263 nan 8.240 nan 0.000 0.443 15 L N 2.623 123.792 121.223 -0.089 0.000 2.346 15 L HA 0.592 4.932 4.340 0.000 0.000 0.274 15 L C 0.093 176.900 176.870 -0.106 0.000 1.007 15 L CA -1.136 53.657 54.840 -0.078 0.000 0.818 15 L CB 1.895 43.914 42.059 -0.068 0.000 1.284 15 L HN 0.484 nan 8.230 nan 0.000 0.424 16 E N 2.860 123.015 120.200 -0.075 0.000 2.167 16 E HA 0.492 4.842 4.350 0.000 0.000 0.284 16 E C -0.962 175.599 176.600 -0.066 0.000 1.016 16 E CA -0.446 55.910 56.400 -0.074 0.000 0.817 16 E CB 1.163 30.831 29.700 -0.052 0.000 1.080 16 E HN 0.367 nan 8.360 nan 0.000 0.397 17 V N 0.570 120.439 119.914 -0.074 0.000 3.156 17 V HA 0.681 4.801 4.120 0.000 0.000 0.310 17 V C -0.635 175.425 176.094 -0.057 0.000 1.234 17 V CA -0.979 61.283 62.300 -0.063 0.000 1.065 17 V CB 1.867 33.646 31.823 -0.074 0.000 1.088 17 V HN 0.682 nan 8.190 nan 0.000 0.451 18 E N 0.562 120.734 120.200 -0.047 0.000 2.244 18 E HA 0.464 4.814 4.350 0.000 0.000 0.266 18 E C -2.345 174.229 176.600 -0.042 0.000 0.914 18 E CA -1.937 54.438 56.400 -0.042 0.000 0.794 18 E CB 2.313 31.994 29.700 -0.031 0.000 1.210 18 E HN 0.491 nan 8.360 nan 0.000 0.414 19 P HA -0.097 nan 4.420 nan 0.000 0.218 19 P C 0.712 177.993 177.300 -0.031 0.000 1.148 19 P CA 1.152 64.229 63.100 -0.039 0.000 0.822 19 P CB 0.264 31.945 31.700 -0.032 0.000 0.784 20 S N -1.450 114.235 115.700 -0.026 0.000 2.575 20 S HA 0.054 4.524 4.470 0.000 0.000 0.215 20 S C 0.475 175.065 174.600 -0.017 0.000 0.966 20 S CA -0.099 58.089 58.200 -0.021 0.000 0.911 20 S CB -0.658 62.531 63.200 -0.020 0.000 0.780 20 S HN 0.152 nan 8.310 nan 0.000 0.514 21 D N 3.857 124.246 120.400 -0.019 0.000 2.488 21 D HA 0.063 4.703 4.640 0.000 0.000 0.238 21 D C 0.766 177.064 176.300 -0.003 0.000 1.138 21 D CA 0.563 54.554 54.000 -0.015 0.000 0.873 21 D CB 0.848 41.634 40.800 -0.023 0.000 1.183 21 D HN 0.315 nan 8.370 nan 0.000 0.458 22 T N -0.172 114.384 114.554 0.004 0.000 2.860 22 T HA 0.096 4.446 4.350 0.000 0.000 0.299 22 T C 1.852 176.567 174.700 0.026 0.000 1.045 22 T CA -0.897 61.215 62.100 0.020 0.000 1.071 22 T CB 0.762 69.640 68.868 0.017 0.000 0.985 22 T HN 0.137 nan 8.240 nan 0.000 0.537 23 I N 0.437 121.038 120.570 0.051 0.000 2.361 23 I HA -0.085 4.085 4.170 0.000 0.000 0.251 23 I C 2.525 178.654 176.117 0.019 0.000 1.133 23 I CA 1.293 62.616 61.300 0.037 0.000 1.413 23 I CB -1.641 36.396 38.000 0.063 0.000 1.073 23 I HN 0.813 nan 8.210 nan 0.000 0.424 24 E N 1.607 121.821 120.200 0.022 0.000 2.058 24 E HA -0.229 4.121 4.350 0.000 0.000 0.194 24 E C 1.915 178.519 176.600 0.005 0.000 0.997 24 E CA 1.595 58.003 56.400 0.013 0.000 0.801 24 E CB -0.101 29.608 29.700 0.013 0.000 0.746 24 E HN 0.370 nan 8.360 nan 0.000 0.450 25 N N -0.491 118.211 118.700 0.003 0.000 2.104 25 N HA -0.134 4.606 4.740 0.000 0.000 0.190 25 N C 1.762 177.266 175.510 -0.009 0.000 1.024 25 N CA 1.357 54.405 53.050 -0.004 0.000 0.853 25 N CB -0.401 38.082 38.487 -0.008 0.000 1.008 25 N HN 0.078 nan 8.380 nan 0.000 0.424 26 V N 1.311 121.218 119.914 -0.011 0.000 2.343 26 V HA -0.192 3.928 4.120 0.000 0.000 0.247 26 V C 2.076 178.163 176.094 -0.013 0.000 1.051 26 V CA 1.463 63.752 62.300 -0.019 0.000 1.036 26 V CB -0.369 31.438 31.823 -0.026 0.000 0.654 26 V HN 0.319 nan 8.190 nan 0.000 0.451 27 K N 0.340 120.736 120.400 -0.006 0.000 2.097 27 K HA -0.108 4.212 4.320 0.000 0.000 0.206 27 K C 2.290 178.888 176.600 -0.002 0.000 1.049 27 K CA 1.405 57.690 56.287 -0.002 0.000 0.933 27 K CB -0.388 32.114 32.500 0.002 0.000 0.717 27 K HN 0.482 nan 8.250 nan 0.000 0.442 28 A N 1.789 124.607 122.820 -0.003 0.000 1.930 28 A HA -0.180 4.140 4.320 0.000 0.000 0.217 28 A C 1.851 179.432 177.584 -0.006 0.000 1.175 28 A CA 1.429 53.464 52.037 -0.003 0.000 0.627 28 A CB -0.217 18.781 19.000 -0.004 0.000 0.815 28 A HN 0.181 nan 8.150 nan 0.000 0.443 29 K N -0.444 119.951 120.400 -0.010 0.000 2.097 29 K HA 0.022 4.342 4.320 0.000 0.000 0.205 29 K C 1.711 178.305 176.600 -0.009 0.000 1.050 29 K CA 1.332 57.611 56.287 -0.012 0.000 0.938 29 K CB -0.300 32.189 32.500 -0.019 0.000 0.718 29 K HN 0.529 nan 8.250 nan 0.000 0.442 30 I N 1.141 121.706 120.570 -0.008 0.000 2.286 30 I HA -0.298 3.872 4.170 0.000 0.000 0.248 30 I C 2.752 178.869 176.117 -0.001 0.000 1.115 30 I CA 1.182 62.480 61.300 -0.003 0.000 1.392 30 I CB -0.232 37.767 38.000 -0.002 0.000 1.065 30 I HN 0.274 nan 8.210 nan 0.000 0.418 31 Q N 0.934 120.733 119.800 -0.001 0.000 2.135 31 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 31 Q C 1.667 177.667 176.000 -0.000 0.000 0.981 31 Q CA 1.930 57.733 55.803 0.000 0.000 0.856 31 Q CB 0.072 28.810 28.738 0.001 0.000 0.902 31 Q HN 0.425 nan 8.270 nan 0.000 0.425 32 D N 0.133 120.532 120.400 -0.002 0.000 2.097 32 D HA -0.128 4.512 4.640 0.000 0.000 0.195 32 D C 1.717 178.017 176.300 -0.001 0.000 0.989 32 D CA 1.244 55.242 54.000 -0.002 0.000 0.827 32 D CB 0.055 40.853 40.800 -0.004 0.000 0.966 32 D HN 0.257 nan 8.370 nan 0.000 0.456 33 K N 0.134 120.534 120.400 -0.001 0.000 2.044 33 K HA -0.021 4.299 4.320 0.000 0.000 0.204 33 K C 1.587 178.189 176.600 0.003 0.000 1.049 33 K CA 0.781 57.068 56.287 0.001 0.000 0.945 33 K CB 0.195 32.696 32.500 0.001 0.000 0.724 33 K HN 0.080 nan 8.250 nan 0.000 0.440 34 E N -0.887 119.315 120.200 0.003 0.000 2.473 34 E HA 0.066 4.416 4.350 0.000 0.000 0.204 34 E C 0.976 177.579 176.600 0.004 0.000 0.994 34 E CA 0.490 56.893 56.400 0.005 0.000 0.945 34 E CB 1.128 30.831 29.700 0.006 0.000 0.990 34 E HN 0.471 nan 8.360 nan 0.000 0.493 35 G N 2.111 110.913 108.800 0.003 0.000 2.148 35 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 35 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 35 G C 0.301 175.203 174.900 0.004 0.000 0.981 35 G CA 0.325 45.427 45.100 0.003 0.000 0.670 35 G HN 0.255 nan 8.290 nan 0.000 0.528 36 I N 1.904 122.477 120.570 0.004 0.000 2.325 36 I HA 0.310 4.480 4.170 0.000 0.000 0.291 36 I C -1.925 174.195 176.117 0.005 0.000 1.019 36 I CA -2.458 58.845 61.300 0.005 0.000 1.302 36 I CB 1.403 39.407 38.000 0.007 0.000 1.401 36 I HN -0.154 nan 8.210 nan 0.000 0.485 37 P HA 0.085 nan 4.420 nan 0.000 0.268 37 P C -2.101 175.202 177.300 0.005 0.000 1.204 37 P CA -1.097 62.005 63.100 0.005 0.000 0.768 37 P CB 0.117 31.820 31.700 0.005 0.000 0.842 38 P HA -0.205 nan 4.420 nan 0.000 0.218 38 P C 1.034 178.338 177.300 0.007 0.000 1.148 38 P CA 1.462 64.566 63.100 0.006 0.000 0.822 38 P CB -0.231 31.472 31.700 0.006 0.000 0.784 39 D N -0.385 120.019 120.400 0.007 0.000 2.310 39 D HA -0.184 4.456 4.640 0.000 0.000 0.212 39 D C 1.328 177.633 176.300 0.008 0.000 0.965 39 D CA 1.060 55.065 54.000 0.008 0.000 0.879 39 D CB -0.773 40.031 40.800 0.007 0.000 0.921 39 D HN 0.291 nan 8.370 nan 0.000 0.510 40 Q N -0.328 119.477 119.800 0.008 0.000 2.319 40 Q HA 0.123 4.463 4.340 0.000 0.000 0.202 40 Q C 0.161 176.167 176.000 0.010 0.000 0.896 40 Q CA 0.006 55.814 55.803 0.008 0.000 0.942 40 Q CB 0.494 29.236 28.738 0.008 0.000 1.083 40 Q HN 0.417 nan 8.270 nan 0.000 0.510 41 Q N 0.939 120.745 119.800 0.010 0.000 2.241 41 Q HA 0.378 4.718 4.340 0.000 0.000 0.254 41 Q C -0.490 175.517 176.000 0.012 0.000 0.917 41 Q CA -0.415 55.395 55.803 0.011 0.000 0.919 41 Q CB 1.299 30.043 28.738 0.009 0.000 1.237 41 Q HN -0.093 nan 8.270 nan 0.000 0.434 42 R N 2.400 122.909 120.500 0.015 0.000 2.480 42 R HA 0.499 4.839 4.340 0.000 0.000 0.306 42 R C -0.994 175.317 176.300 0.018 0.000 0.958 42 R CA -0.581 55.527 56.100 0.014 0.000 0.861 42 R CB 1.157 31.465 30.300 0.014 0.000 1.171 42 R HN 0.584 nan 8.270 nan 0.000 0.445 43 L N 4.063 125.290 121.223 0.007 0.000 2.317 43 L HA 0.549 4.889 4.340 0.000 0.000 0.281 43 L C -0.378 176.496 176.870 0.007 0.000 1.024 43 L CA -0.932 53.914 54.840 0.011 0.000 0.810 43 L CB 1.393 43.444 42.059 -0.014 0.000 1.240 43 L HN 0.358 nan 8.230 nan 0.000 0.427 44 I N 3.127 123.734 120.570 0.060 0.000 2.545 44 I HA 0.412 4.582 4.170 0.000 0.000 0.292 44 I C -0.983 175.235 176.117 0.169 0.000 1.040 44 I CA -0.179 61.161 61.300 0.067 0.000 1.068 44 I CB 1.945 39.976 38.000 0.052 0.000 1.251 44 I HN 0.250 nan 8.210 nan 0.000 0.424 45 F N 6.557 126.471 119.950 -0.060 0.000 2.507 45 F HA 0.675 5.202 4.527 0.000 0.000 0.328 45 F C 0.645 176.444 175.800 -0.002 0.000 1.136 45 F CA -0.797 57.190 58.000 -0.021 0.000 0.930 45 F CB 1.530 40.478 39.000 -0.087 0.000 1.166 45 F HN 0.706 nan 8.300 nan 0.000 0.436 46 A N 4.043 126.529 122.820 -0.556 0.000 2.704 46 A HA 0.130 4.450 4.320 0.000 0.000 0.299 46 A C 1.689 179.134 177.584 -0.231 0.000 1.507 46 A CA 1.586 53.332 52.037 -0.486 0.000 0.776 46 A CB -2.132 16.428 19.000 -0.734 0.000 1.027 46 A HN 2.712 nan 8.150 nan 0.000 0.475 47 G N -1.757 106.957 108.800 -0.143 0.000 2.199 47 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 47 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 47 G C 0.122 174.989 174.900 -0.055 0.000 0.982 47 G CA 1.319 46.361 45.100 -0.096 0.000 0.632 47 G HN 1.640 nan 8.290 nan 0.000 0.529 48 K N 0.864 121.239 120.400 -0.041 0.000 2.206 48 K HA 0.514 4.834 4.320 0.000 0.000 0.264 48 K C 0.228 176.811 176.600 -0.028 0.000 0.967 48 K CA -0.650 55.630 56.287 -0.012 0.000 0.844 48 K CB 0.859 33.375 32.500 0.027 0.000 1.099 48 K HN 0.242 nan 8.250 nan 0.000 0.441 49 Q N 5.016 124.804 119.800 -0.019 0.000 2.297 49 Q HA 0.154 4.494 4.340 0.000 0.000 0.267 49 Q C -0.889 175.071 176.000 -0.067 0.000 1.006 49 Q CA -0.325 55.460 55.803 -0.030 0.000 0.896 49 Q CB 0.597 29.334 28.738 -0.002 0.000 1.186 49 Q HN 0.552 nan 8.270 nan 0.000 0.392 50 L N 3.558 124.696 121.223 -0.143 0.000 2.350 50 L HA 0.364 4.704 4.340 0.000 0.000 0.275 50 L C -0.023 176.849 176.870 0.004 0.000 1.099 50 L CA -0.456 54.237 54.840 -0.245 0.000 0.808 50 L CB 1.102 42.911 42.059 -0.417 0.000 1.149 50 L HN 0.643 nan 8.230 nan 0.000 0.442 51 E N 0.924 121.225 120.200 0.169 0.000 2.216 51 E HA 0.099 4.449 4.350 0.000 0.000 0.279 51 E C -0.413 176.267 176.600 0.133 0.000 0.997 51 E CA -0.666 55.820 56.400 0.144 0.000 0.817 51 E CB 1.628 31.422 29.700 0.157 0.000 1.096 51 E HN 0.486 nan 8.360 nan 0.000 0.393 52 D N 2.095 122.541 120.400 0.077 0.000 2.219 52 D HA -0.079 4.561 4.640 0.000 0.000 0.205 52 D C 1.721 178.055 176.300 0.056 0.000 0.970 52 D CA 0.916 54.950 54.000 0.057 0.000 0.851 52 D CB -0.029 40.792 40.800 0.035 0.000 0.943 52 D HN 0.666 nan 8.370 nan 0.000 0.488 53 G N -0.445 108.388 108.800 0.055 0.000 2.777 53 G HA2 -0.052 3.908 3.960 0.000 0.000 0.211 53 G HA3 -0.052 3.908 3.960 0.000 0.000 0.211 53 G C 0.870 175.790 174.900 0.034 0.000 1.149 53 G CA -0.175 44.947 45.100 0.036 0.000 0.785 53 G HN 0.077 nan 8.290 nan 0.000 0.536 54 R N 0.266 120.805 120.500 0.066 0.000 2.546 54 R HA 0.455 4.795 4.340 0.000 0.000 0.266 54 R C 0.261 176.600 176.300 0.064 0.000 1.086 54 R CA -0.056 56.061 56.100 0.029 0.000 1.160 54 R CB 0.672 30.961 30.300 -0.019 0.000 1.138 54 R HN 0.228 nan 8.270 nan 0.000 0.567 55 T N -2.410 112.146 114.554 0.003 0.000 2.952 55 T HA 0.301 4.651 4.350 0.000 0.000 0.286 55 T C 1.680 176.427 174.700 0.078 0.000 1.024 55 T CA -0.915 61.201 62.100 0.026 0.000 1.029 55 T CB 0.858 69.717 68.868 -0.015 0.000 1.094 55 T HN 0.428 nan 8.240 nan 0.000 0.515 56 L N 1.134 122.387 121.223 0.049 0.000 2.042 56 L HA -0.122 4.218 4.340 0.000 0.000 0.210 56 L C 3.181 180.055 176.870 0.007 0.000 1.076 56 L CA 1.869 56.723 54.840 0.024 0.000 0.749 56 L CB -0.878 41.150 42.059 -0.052 0.000 0.893 56 L HN 0.955 nan 8.230 nan 0.000 0.432 57 S N -1.118 114.572 115.700 -0.018 0.000 2.399 57 S HA -0.201 4.269 4.470 0.000 0.000 0.231 57 S C 1.571 176.147 174.600 -0.041 0.000 1.022 57 S CA 1.224 59.409 58.200 -0.025 0.000 0.983 57 S CB -0.461 62.722 63.200 -0.029 0.000 0.803 57 S HN 0.353 nan 8.310 nan 0.000 0.480 58 D N 0.892 121.235 120.400 -0.094 0.000 2.190 58 D HA -0.101 4.539 4.640 0.000 0.000 0.200 58 D C 0.902 177.048 176.300 -0.256 0.000 0.992 58 D CA 1.249 55.115 54.000 -0.223 0.000 0.854 58 D CB -0.338 40.225 40.800 -0.395 0.000 0.936 58 D HN 0.617 nan 8.370 nan 0.000 0.462 59 Y N -0.391 119.907 120.300 -0.004 0.000 2.485 59 Y HA 0.116 4.666 4.550 0.000 0.000 0.260 59 Y C 0.679 176.620 175.900 0.067 0.000 1.173 59 Y CA -0.333 57.794 58.100 0.044 0.000 1.252 59 Y CB -0.064 38.411 38.460 0.025 0.000 1.123 59 Y HN -0.167 nan 8.280 nan 0.000 0.524 60 N N 0.813 119.587 118.700 0.124 0.000 2.735 60 N HA -0.234 4.506 4.740 0.000 0.000 0.248 60 N C -0.883 174.645 175.510 0.031 0.000 1.083 60 N CA 0.341 53.452 53.050 0.102 0.000 0.703 60 N CB -1.494 37.095 38.487 0.169 0.000 1.005 60 N HN 0.383 nan 8.380 nan 0.000 0.550 61 I N 0.870 121.340 120.570 -0.167 0.000 2.396 61 I HA 0.109 4.279 4.170 0.000 0.000 0.289 61 I C 0.772 176.780 176.117 -0.182 0.000 1.056 61 I CA -0.193 60.850 61.300 -0.428 0.000 1.365 61 I CB 0.865 38.512 38.000 -0.587 0.000 1.407 61 I HN 0.121 nan 8.210 nan 0.000 0.509 62 Q N 5.187 124.920 119.800 -0.112 0.000 2.486 62 Q HA 0.447 4.787 4.340 0.000 0.000 0.274 62 Q C -0.279 175.683 176.000 -0.063 0.000 1.076 62 Q CA -1.178 54.595 55.803 -0.050 0.000 0.872 62 Q CB 1.060 29.804 28.738 0.010 0.000 1.383 62 Q HN 0.472 nan 8.270 nan 0.000 0.478 63 R N 0.832 121.300 120.500 -0.053 0.000 2.523 63 R HA -0.121 4.219 4.340 0.000 0.000 0.281 63 R C -0.276 175.993 176.300 -0.051 0.000 0.969 63 R CA 1.113 57.169 56.100 -0.073 0.000 1.093 63 R CB -0.001 30.271 30.300 -0.047 0.000 0.917 63 R HN 0.682 nan 8.270 nan 0.000 0.408 64 E N 0.348 120.468 120.200 -0.134 0.000 3.801 64 E HA -0.228 4.122 4.350 0.000 0.000 0.319 64 E C -0.628 176.064 176.600 0.153 0.000 0.784 64 E CA 0.978 57.358 56.400 -0.033 0.000 1.183 64 E CB -0.957 28.835 29.700 0.154 0.000 1.601 64 E HN 0.625 nan 8.360 nan 0.000 0.441 65 S N 0.556 116.298 115.700 0.070 0.000 2.573 65 S HA 0.226 4.696 4.470 0.000 0.000 0.277 65 S C 0.246 174.979 174.600 0.221 0.000 1.346 65 S CA 0.200 58.504 58.200 0.175 0.000 1.034 65 S CB 1.091 64.305 63.200 0.022 0.000 0.879 65 S HN 0.161 nan 8.310 nan 0.000 0.528 66 T N 3.504 118.257 114.554 0.332 0.000 2.792 66 T HA 0.508 4.858 4.350 0.000 0.000 0.280 66 T C -0.757 174.097 174.700 0.257 0.000 0.990 66 T CA -0.548 61.706 62.100 0.257 0.000 0.960 66 T CB 0.609 69.584 68.868 0.178 0.000 0.939 66 T HN 0.150 nan 8.240 nan 0.000 0.439 67 L N 3.057 124.351 121.223 0.118 0.000 2.344 67 L HA 0.461 4.801 4.340 0.000 0.000 0.272 67 L C 0.354 177.196 176.870 -0.046 0.000 1.035 67 L CA -0.619 54.296 54.840 0.126 0.000 0.807 67 L CB 0.919 43.011 42.059 0.054 0.000 1.237 67 L HN 0.608 nan 8.230 nan 0.000 0.442 68 H N 2.350 121.468 119.070 0.079 0.000 2.481 68 H HA 0.369 4.925 4.556 0.000 0.000 0.333 68 H C -0.965 174.381 175.328 0.029 0.000 1.066 68 H CA -0.827 55.248 56.048 0.046 0.000 1.209 68 H CB 2.324 32.104 29.762 0.030 0.000 1.445 68 H HN 0.289 nan 8.280 nan 0.000 0.488 69 L N 5.008 126.289 121.223 0.096 0.000 2.257 69 L HA 0.254 4.594 4.340 0.000 0.000 0.290 69 L C -0.948 175.962 176.870 0.066 0.000 1.044 69 L CA -0.378 54.499 54.840 0.062 0.000 0.810 69 L CB 0.633 42.711 42.059 0.033 0.000 1.193 69 L HN 0.273 nan 8.230 nan 0.000 0.425 70 V N 6.466 126.412 119.914 0.053 0.000 2.435 70 V HA 0.410 4.530 4.120 0.000 0.000 0.290 70 V C 0.164 176.274 176.094 0.026 0.000 1.030 70 V CA -0.710 61.613 62.300 0.039 0.000 0.881 70 V CB 1.709 33.551 31.823 0.031 0.000 0.983 70 V HN 0.588 nan 8.190 nan 0.000 0.445 71 L N 4.552 125.787 121.223 0.021 0.000 2.307 71 L HA 0.533 4.873 4.340 0.000 0.000 0.282 71 L C 0.606 177.484 176.870 0.012 0.000 1.051 71 L CA -0.503 54.347 54.840 0.016 0.000 0.804 71 L CB 1.313 43.380 42.059 0.015 0.000 1.197 71 L HN 0.642 nan 8.230 nan 0.000 0.431 72 R N 3.041 123.548 120.500 0.011 0.000 2.351 72 R HA 0.123 4.463 4.340 0.000 0.000 0.318 72 R C -0.558 175.746 176.300 0.008 0.000 1.055 72 R CA -0.871 55.234 56.100 0.009 0.000 0.968 72 R CB 0.328 30.633 30.300 0.008 0.000 0.974 72 R HN 0.364 nan 8.270 nan 0.000 0.439 73 L N 5.012 126.239 121.223 0.007 0.000 2.841 73 L HA -0.121 4.219 4.340 0.000 0.000 0.282 73 L C 0.965 177.838 176.870 0.005 0.000 1.130 73 L CA 1.221 56.065 54.840 0.006 0.000 0.996 73 L CB -0.445 41.617 42.059 0.005 0.000 1.364 73 L HN 0.550 nan 8.230 nan 0.000 0.466 74 R N 3.448 123.951 120.500 0.005 0.000 2.540 74 R HA 0.363 4.703 4.340 0.000 0.000 0.317 74 R C 0.578 176.881 176.300 0.004 0.000 1.233 74 R CA 0.829 56.932 56.100 0.005 0.000 1.003 74 R CB -0.493 29.810 30.300 0.005 0.000 1.034 74 R HN 0.902 nan 8.270 nan 0.000 0.483 75 G N 0.000 108.803 108.800 0.004 0.000 5.446 75 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 75 G CA 0.000 45.102 45.100 0.004 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925