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 3jvz_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 176.250 176.300 -0.083 0.000 0.000 1 M CA 0.000 55.262 55.300 -0.064 0.000 0.000 1 M CB 0.000 32.557 32.600 -0.072 0.000 0.000 2 Q N 1.348 121.071 119.800 -0.128 0.000 2.896 2 Q HA 0.566 4.906 4.340 -0.000 0.000 0.241 2 Q C -2.256 173.556 176.000 -0.312 0.000 0.999 2 Q CA -0.509 55.184 55.803 -0.183 0.000 0.912 2 Q CB 1.729 30.365 28.738 -0.170 0.000 2.012 2 Q HN 0.711 nan 8.270 nan 0.000 0.489 3 I N -0.666 119.687 120.570 -0.361 0.000 2.743 3 I HA 0.591 4.761 4.170 -0.000 0.000 0.292 3 I C -1.385 174.512 176.117 -0.366 0.000 1.343 3 I CA -0.924 60.108 61.300 -0.445 0.000 1.038 3 I CB 1.332 39.183 38.000 -0.248 0.000 1.311 3 I HN 0.373 nan 8.210 nan 0.000 0.426 4 F N 4.153 124.105 119.950 0.003 0.000 2.362 4 F HA 0.727 5.254 4.527 0.000 0.000 0.311 4 F C 0.496 176.315 175.800 0.032 0.000 1.161 4 F CA -1.081 56.931 58.000 0.020 0.000 1.085 4 F CB 1.285 40.305 39.000 0.034 0.000 1.311 4 F HN 0.198 nan 8.300 nan 0.000 0.524 5 V N 1.172 121.246 119.914 0.267 0.000 2.629 5 V HA 0.180 4.300 4.120 -0.000 0.000 0.263 5 V C -0.465 175.718 176.094 0.149 0.000 0.959 5 V CA -1.116 61.287 62.300 0.172 0.000 0.869 5 V CB 0.958 32.846 31.823 0.109 0.000 1.060 5 V HN 0.666 nan 8.190 nan 0.000 0.474 6 K N 3.127 123.636 120.400 0.182 0.000 2.276 6 K HA 0.496 4.816 4.320 -0.000 0.000 0.285 6 K C 0.695 177.317 176.600 0.036 0.000 1.062 6 K CA -0.082 56.267 56.287 0.103 0.000 0.918 6 K CB 1.087 33.659 32.500 0.121 0.000 1.055 6 K HN 0.780 nan 8.250 nan 0.000 0.477 7 T N 1.009 115.561 114.554 -0.004 0.000 2.865 7 T HA 0.078 4.428 4.350 -0.000 0.000 0.302 7 T C 1.214 175.864 174.700 -0.083 0.000 1.078 7 T CA -0.808 61.273 62.100 -0.033 0.000 0.942 7 T CB 0.264 69.125 68.868 -0.011 0.000 1.387 7 T HN 0.467 nan 8.240 nan 0.000 0.557 8 L N 0.758 121.939 121.223 -0.069 0.000 2.083 8 L HA 0.147 4.487 4.340 -0.000 0.000 0.209 8 L C 1.365 178.199 176.870 -0.060 0.000 1.083 8 L CA 1.698 56.493 54.840 -0.076 0.000 0.752 8 L CB -1.182 40.847 42.059 -0.051 0.000 0.899 8 L HN 0.797 nan 8.230 nan 0.000 0.433 9 T N -1.048 113.481 114.554 -0.041 0.000 2.828 9 T HA 0.277 4.627 4.350 -0.000 0.000 0.290 9 T C 1.302 175.980 174.700 -0.036 0.000 1.019 9 T CA 0.094 62.174 62.100 -0.033 0.000 1.031 9 T CB 1.187 70.042 68.868 -0.023 0.000 1.001 9 T HN 0.360 nan 8.240 nan 0.000 0.531 10 G N 0.720 109.501 108.800 -0.032 0.000 2.499 10 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.221 10 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.221 10 G C 0.641 175.523 174.900 -0.030 0.000 1.109 10 G CA 0.490 45.571 45.100 -0.032 0.000 0.749 10 G HN 0.649 nan 8.290 nan 0.000 0.568 11 K N 0.902 121.287 120.400 -0.025 0.000 2.511 11 K HA 0.148 4.468 4.320 -0.000 0.000 0.280 11 K C -0.689 175.902 176.600 -0.015 0.000 1.008 11 K CA 0.533 56.807 56.287 -0.020 0.000 1.050 11 K CB 0.123 32.615 32.500 -0.014 0.000 0.889 11 K HN 0.081 nan 8.250 nan 0.000 0.484 12 T N 4.725 119.268 114.554 -0.019 0.000 2.906 12 T HA 0.562 4.912 4.350 -0.000 0.000 0.295 12 T C -0.606 174.097 174.700 0.005 0.000 1.075 12 T CA -0.820 61.277 62.100 -0.005 0.000 1.005 12 T CB 0.926 69.768 68.868 -0.044 0.000 1.136 12 T HN 0.665 nan 8.240 nan 0.000 0.498 13 I N -1.507 119.092 120.570 0.048 0.000 2.865 13 I HA 0.784 4.954 4.170 -0.000 0.000 0.302 13 I C -0.763 175.438 176.117 0.141 0.000 1.140 13 I CA -0.857 60.481 61.300 0.064 0.000 1.021 13 I CB 2.537 40.568 38.000 0.053 0.000 1.233 13 I HN 0.388 nan 8.210 nan 0.000 0.427 14 T N 4.923 119.569 114.554 0.154 0.000 2.925 14 T HA 0.752 5.102 4.350 -0.000 0.000 0.285 14 T C -0.366 174.410 174.700 0.127 0.000 1.021 14 T CA -0.530 61.719 62.100 0.249 0.000 1.042 14 T CB 1.646 70.693 68.868 0.299 0.000 1.037 14 T HN 0.419 nan 8.240 nan 0.000 0.481 15 L N 1.542 122.816 121.223 0.084 0.000 2.393 15 L HA 0.580 4.920 4.340 -0.000 0.000 0.260 15 L C -0.517 176.344 176.870 -0.015 0.000 1.002 15 L CA -1.046 53.808 54.840 0.024 0.000 0.818 15 L CB 2.241 44.306 42.059 0.009 0.000 1.369 15 L HN 0.419 nan 8.230 nan 0.000 0.412 16 E N 2.517 122.709 120.200 -0.014 0.000 2.185 16 E HA 0.603 4.953 4.350 -0.000 0.000 0.261 16 E C -1.132 175.451 176.600 -0.030 0.000 0.879 16 E CA -0.215 56.169 56.400 -0.027 0.000 0.756 16 E CB 2.639 32.333 29.700 -0.011 0.000 1.152 16 E HN 0.430 nan 8.360 nan 0.000 0.416 17 V N -0.356 119.532 119.914 -0.044 0.000 3.226 17 V HA 0.607 4.727 4.120 -0.000 0.000 0.304 17 V C -0.635 175.432 176.094 -0.045 0.000 1.336 17 V CA -1.025 61.251 62.300 -0.040 0.000 1.066 17 V CB 2.548 34.347 31.823 -0.041 0.000 1.087 17 V HN 0.339 nan 8.190 nan 0.000 0.451 18 E N 0.339 120.517 120.200 -0.038 0.000 2.281 18 E HA 0.498 4.848 4.350 -0.000 0.000 0.262 18 E C -2.321 174.255 176.600 -0.040 0.000 0.933 18 E CA -2.066 54.312 56.400 -0.038 0.000 0.809 18 E CB 1.779 31.462 29.700 -0.028 0.000 1.242 18 E HN 0.497 nan 8.360 nan 0.000 0.418 19 P HA -0.186 nan 4.420 nan 0.000 0.220 19 P C 0.987 178.266 177.300 -0.035 0.000 1.142 19 P CA 1.610 64.686 63.100 -0.041 0.000 0.801 19 P CB 0.236 31.914 31.700 -0.037 0.000 0.764 20 S N -3.655 112.027 115.700 -0.029 0.000 2.524 20 S HA 0.064 4.534 4.470 -0.000 0.000 0.215 20 S C 0.686 175.275 174.600 -0.018 0.000 0.986 20 S CA -0.333 57.852 58.200 -0.024 0.000 0.911 20 S CB -0.531 62.657 63.200 -0.021 0.000 0.805 20 S HN -0.002 nan 8.310 nan 0.000 0.501 21 D N 4.914 125.303 120.400 -0.019 0.000 2.376 21 D HA 0.047 4.687 4.640 -0.000 0.000 0.278 21 D C 0.492 176.789 176.300 -0.004 0.000 1.384 21 D CA 0.634 54.625 54.000 -0.014 0.000 1.033 21 D CB 0.648 41.436 40.800 -0.020 0.000 1.102 21 D HN 0.591 nan 8.370 nan 0.000 0.530 22 T N -0.050 114.505 114.554 0.002 0.000 2.854 22 T HA -0.083 4.266 4.350 -0.000 0.000 0.336 22 T C 1.973 176.689 174.700 0.026 0.000 1.095 22 T CA -0.819 61.292 62.100 0.017 0.000 1.118 22 T CB 1.054 69.931 68.868 0.015 0.000 1.025 22 T HN 0.153 nan 8.240 nan 0.000 0.549 23 I N 0.765 121.367 120.570 0.053 0.000 2.264 23 I HA -0.150 4.019 4.170 -0.000 0.000 0.248 23 I C 2.542 178.674 176.117 0.024 0.000 1.111 23 I CA 1.604 62.930 61.300 0.045 0.000 1.382 23 I CB -1.416 36.628 38.000 0.074 0.000 1.060 23 I HN 0.936 nan 8.210 nan 0.000 0.418 24 E N 1.462 121.677 120.200 0.026 0.000 2.023 24 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 24 E C 1.887 178.493 176.600 0.011 0.000 1.003 24 E CA 1.856 58.267 56.400 0.017 0.000 0.809 24 E CB -0.147 29.563 29.700 0.017 0.000 0.755 24 E HN 0.587 nan 8.360 nan 0.000 0.449 25 N N -0.135 118.570 118.700 0.008 0.000 2.184 25 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 25 N C 1.954 177.464 175.510 0.001 0.000 1.011 25 N CA 1.344 54.396 53.050 0.003 0.000 0.867 25 N CB -0.053 38.434 38.487 0.000 0.000 0.993 25 N HN 0.052 nan 8.380 nan 0.000 0.433 26 V N 1.373 121.287 119.914 0.001 0.000 2.307 26 V HA -0.199 3.920 4.120 -0.000 0.000 0.245 26 V C 1.780 177.876 176.094 0.002 0.000 1.045 26 V CA 1.593 63.891 62.300 -0.004 0.000 1.024 26 V CB -0.376 31.441 31.823 -0.010 0.000 0.651 26 V HN 0.256 nan 8.190 nan 0.000 0.449 27 K N 0.160 120.563 120.400 0.005 0.000 2.574 27 K HA 0.073 4.392 4.320 -0.000 0.000 0.193 27 K C 1.776 178.381 176.600 0.008 0.000 1.035 27 K CA 0.885 57.176 56.287 0.008 0.000 0.982 27 K CB -0.122 32.384 32.500 0.009 0.000 0.795 27 K HN 0.529 nan 8.250 nan 0.000 0.491 28 A N 0.576 123.400 122.820 0.007 0.000 2.055 28 A HA 0.029 4.349 4.320 -0.000 0.000 0.205 28 A C 1.496 179.084 177.584 0.007 0.000 1.235 28 A CA 0.122 52.163 52.037 0.006 0.000 0.822 28 A CB 0.249 19.252 19.000 0.005 0.000 0.903 28 A HN -0.025 nan 8.150 nan 0.000 0.473 29 K N 0.573 120.976 120.400 0.006 0.000 2.211 29 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 29 K C 1.577 178.184 176.600 0.011 0.000 1.050 29 K CA 1.061 57.352 56.287 0.006 0.000 0.945 29 K CB -0.412 32.090 32.500 0.002 0.000 0.732 29 K HN 0.617 nan 8.250 nan 0.000 0.451 30 I N 1.572 122.150 120.570 0.013 0.000 2.339 30 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 30 I C 2.695 178.821 176.117 0.015 0.000 1.096 30 I CA 0.804 62.114 61.300 0.017 0.000 1.408 30 I CB -0.461 37.550 38.000 0.019 0.000 1.092 30 I HN 0.174 nan 8.210 nan 0.000 0.423 31 Q N 1.111 120.918 119.800 0.012 0.000 2.297 31 Q HA -0.232 4.108 4.340 -0.000 0.000 0.208 31 Q C 0.814 176.820 176.000 0.010 0.000 0.981 31 Q CA 1.899 57.708 55.803 0.010 0.000 0.876 31 Q CB -0.405 28.338 28.738 0.009 0.000 0.921 31 Q HN 0.424 nan 8.270 nan 0.000 0.446 32 D N 0.674 121.080 120.400 0.010 0.000 2.363 32 D HA 0.009 4.648 4.640 -0.000 0.000 0.220 32 D C 0.579 176.885 176.300 0.011 0.000 0.994 32 D CA 0.823 54.828 54.000 0.009 0.000 0.890 32 D CB 0.318 41.123 40.800 0.009 0.000 0.906 32 D HN 0.355 nan 8.370 nan 0.000 0.530 33 K N -0.496 119.912 120.400 0.013 0.000 2.483 33 K HA 0.189 4.509 4.320 -0.000 0.000 0.206 33 K C 0.545 177.154 176.600 0.014 0.000 1.086 33 K CA 0.064 56.360 56.287 0.015 0.000 1.052 33 K CB 1.339 33.851 32.500 0.020 0.000 0.904 33 K HN -0.132 nan 8.250 nan 0.000 0.557 34 E N -0.932 119.275 120.200 0.012 0.000 2.608 34 E HA 0.094 4.444 4.350 -0.000 0.000 0.204 34 E C 0.942 177.547 176.600 0.009 0.000 0.884 34 E CA 0.852 57.259 56.400 0.011 0.000 1.533 34 E CB 1.378 31.086 29.700 0.013 0.000 1.559 34 E HN 0.249 nan 8.360 nan 0.000 0.864 35 G N 2.206 111.011 108.800 0.008 0.000 2.176 35 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 35 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 35 G C 0.348 175.252 174.900 0.007 0.000 0.979 35 G CA 0.340 45.444 45.100 0.007 0.000 0.641 35 G HN 0.211 nan 8.290 nan 0.000 0.530 36 I N 2.328 122.903 120.570 0.008 0.000 2.436 36 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 36 I C -1.753 174.368 176.117 0.008 0.000 1.083 36 I CA -1.908 59.396 61.300 0.008 0.000 1.372 36 I CB 0.678 38.684 38.000 0.009 0.000 1.408 36 I HN -0.126 nan 8.210 nan 0.000 0.516 37 P HA 0.007 nan 4.420 nan 0.000 0.264 37 P C -1.974 175.330 177.300 0.008 0.000 1.183 37 P CA -0.714 62.390 63.100 0.007 0.000 0.763 37 P CB 0.167 31.870 31.700 0.006 0.000 0.807 38 P HA -0.191 nan 4.420 nan 0.000 0.216 38 P C 0.684 177.990 177.300 0.009 0.000 1.153 38 P CA 1.565 64.670 63.100 0.009 0.000 0.858 38 P CB -0.272 31.433 31.700 0.008 0.000 0.789 39 D N -0.921 119.484 120.400 0.008 0.000 2.494 39 D HA -0.089 4.551 4.640 -0.000 0.000 0.249 39 D C 0.751 177.056 176.300 0.008 0.000 1.223 39 D CA 0.477 54.482 54.000 0.008 0.000 0.865 39 D CB -0.376 40.429 40.800 0.008 0.000 0.974 39 D HN 0.316 nan 8.370 nan 0.000 0.491 40 Q N -0.348 119.457 119.800 0.008 0.000 2.040 40 Q HA 0.043 4.383 4.340 -0.000 0.000 0.212 40 Q C -0.167 175.838 176.000 0.009 0.000 0.766 40 Q CA -0.107 55.701 55.803 0.007 0.000 0.967 40 Q CB 1.079 29.821 28.738 0.006 0.000 1.202 40 Q HN 0.476 nan 8.270 nan 0.000 0.446 41 Q N 0.452 120.258 119.800 0.010 0.000 2.353 41 Q HA 0.660 5.000 4.340 -0.000 0.000 0.268 41 Q C -0.947 175.061 176.000 0.012 0.000 1.045 41 Q CA -0.820 54.990 55.803 0.012 0.000 0.811 41 Q CB 1.993 30.739 28.738 0.014 0.000 1.305 41 Q HN -0.063 nan 8.270 nan 0.000 0.447 42 R N 2.233 122.742 120.500 0.014 0.000 2.513 42 R HA 0.449 4.789 4.340 -0.000 0.000 0.301 42 R C -0.732 175.579 176.300 0.018 0.000 0.968 42 R CA -0.900 55.208 56.100 0.012 0.000 0.872 42 R CB 1.541 31.847 30.300 0.010 0.000 1.177 42 R HN 0.512 nan 8.270 nan 0.000 0.444 43 L N 4.097 125.325 121.223 0.007 0.000 2.371 43 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 43 L C 0.170 177.045 176.870 0.009 0.000 1.124 43 L CA -0.126 54.722 54.840 0.015 0.000 0.816 43 L CB 0.829 42.880 42.059 -0.013 0.000 1.129 43 L HN 0.549 nan 8.230 nan 0.000 0.448 44 I N 3.402 124.006 120.570 0.057 0.000 2.608 44 I HA 0.423 4.593 4.170 -0.000 0.000 0.295 44 I C -0.930 175.240 176.117 0.088 0.000 1.049 44 I CA -0.539 60.792 61.300 0.053 0.000 1.063 44 I CB 2.218 40.271 38.000 0.089 0.000 1.248 44 I HN 0.382 nan 8.210 nan 0.000 0.424 45 F N 5.222 125.082 119.950 -0.150 0.000 2.653 45 F HA 0.623 5.150 4.527 -0.000 0.000 0.327 45 F C 0.328 176.046 175.800 -0.136 0.000 1.195 45 F CA -0.634 57.260 58.000 -0.177 0.000 0.993 45 F CB 1.363 40.262 39.000 -0.169 0.000 1.259 45 F HN 0.688 nan 8.300 nan 0.000 0.478 46 A N 4.058 126.396 122.820 -0.803 0.000 2.416 46 A HA 0.213 4.533 4.320 -0.000 0.000 0.293 46 A C 1.382 178.776 177.584 -0.316 0.000 1.452 46 A CA 1.318 52.963 52.037 -0.654 0.000 0.738 46 A CB -2.093 16.345 19.000 -0.937 0.000 1.123 46 A HN 2.746 nan 8.150 nan 0.000 0.389 47 G N -0.680 108.007 108.800 -0.189 0.000 2.395 47 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.300 47 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.300 47 G C -0.052 174.805 174.900 -0.072 0.000 0.998 47 G CA 1.519 46.564 45.100 -0.092 0.000 1.046 47 G HN 1.720 nan 8.290 nan 0.000 0.513 48 K N -0.191 120.166 120.400 -0.072 0.000 2.588 48 K HA 0.317 4.637 4.320 -0.000 0.000 0.250 48 K C 0.237 176.798 176.600 -0.065 0.000 0.972 48 K CA -0.766 55.493 56.287 -0.047 0.000 0.821 48 K CB 0.966 33.448 32.500 -0.029 0.000 1.249 48 K HN 0.434 nan 8.250 nan 0.000 0.442 49 Q N 5.256 125.024 119.800 -0.054 0.000 2.295 49 Q HA 0.286 4.625 4.340 -0.000 0.000 0.259 49 Q C -0.538 175.375 176.000 -0.145 0.000 0.976 49 Q CA -0.538 55.224 55.803 -0.069 0.000 0.923 49 Q CB 0.673 29.396 28.738 -0.025 0.000 1.185 49 Q HN 0.402 nan 8.270 nan 0.000 0.410 50 L N 1.991 123.068 121.223 -0.243 0.000 2.417 50 L HA 0.262 4.601 4.340 -0.000 0.000 0.268 50 L C 0.560 177.387 176.870 -0.072 0.000 1.158 50 L CA -0.714 53.882 54.840 -0.406 0.000 0.819 50 L CB 0.320 42.105 42.059 -0.456 0.000 1.112 50 L HN 0.643 nan 8.230 nan 0.000 0.458 51 E N 1.042 121.313 120.200 0.118 0.000 2.283 51 E HA 0.084 4.434 4.350 -0.000 0.000 0.271 51 E C -0.092 176.580 176.600 0.119 0.000 1.031 51 E CA -0.380 56.102 56.400 0.136 0.000 0.868 51 E CB 1.385 31.194 29.700 0.182 0.000 1.094 51 E HN 0.496 nan 8.360 nan 0.000 0.401 52 D N 1.452 121.895 120.400 0.072 0.000 2.144 52 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 52 D C 1.716 178.050 176.300 0.057 0.000 0.978 52 D CA 1.378 55.410 54.000 0.054 0.000 0.833 52 D CB -0.045 40.775 40.800 0.034 0.000 0.961 52 D HN 0.658 nan 8.370 nan 0.000 0.470 53 G N -0.208 108.626 108.800 0.057 0.000 2.511 53 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 53 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 53 G C 1.020 175.941 174.900 0.035 0.000 1.133 53 G CA 0.053 45.176 45.100 0.039 0.000 0.792 53 G HN 0.045 nan 8.290 nan 0.000 0.539 54 R N 0.318 120.859 120.500 0.069 0.000 2.652 54 R HA 0.392 4.732 4.340 -0.000 0.000 0.271 54 R C 0.676 177.005 176.300 0.049 0.000 1.129 54 R CA 0.204 56.319 56.100 0.025 0.000 1.200 54 R CB 0.243 30.542 30.300 -0.002 0.000 1.146 54 R HN 0.287 nan 8.270 nan 0.000 0.581 55 T N -3.065 111.480 114.554 -0.015 0.000 2.938 55 T HA 0.361 4.711 4.350 -0.000 0.000 0.285 55 T C 1.426 176.152 174.700 0.044 0.000 1.028 55 T CA -0.888 61.218 62.100 0.008 0.000 1.005 55 T CB 0.703 69.554 68.868 -0.028 0.000 1.157 55 T HN 0.412 nan 8.240 nan 0.000 0.550 56 L N 1.149 122.384 121.223 0.020 0.000 2.622 56 L HA 0.056 4.396 4.340 -0.000 0.000 0.233 56 L C 2.350 179.206 176.870 -0.024 0.000 1.156 56 L CA 0.714 55.555 54.840 0.003 0.000 0.866 56 L CB -0.592 41.436 42.059 -0.052 0.000 0.980 56 L HN 0.900 nan 8.230 nan 0.000 0.448 57 S N -3.146 112.532 115.700 -0.038 0.000 2.514 57 S HA -0.010 4.460 4.470 -0.000 0.000 0.223 57 S C 1.168 175.716 174.600 -0.087 0.000 1.046 57 S CA -0.119 58.050 58.200 -0.053 0.000 0.914 57 S CB 0.013 63.182 63.200 -0.051 0.000 0.807 57 S HN 0.224 nan 8.310 nan 0.000 0.497 58 D N 0.370 120.669 120.400 -0.167 0.000 2.378 58 D HA 0.075 4.715 4.640 -0.000 0.000 0.227 58 D C 0.088 176.081 176.300 -0.512 0.000 1.012 58 D CA 0.836 54.630 54.000 -0.344 0.000 0.905 58 D CB -0.104 40.411 40.800 -0.475 0.000 0.895 58 D HN 0.528 nan 8.370 nan 0.000 0.532 59 Y N -0.572 119.721 120.300 -0.013 0.000 2.563 59 Y HA 0.214 4.764 4.550 -0.000 0.000 0.250 59 Y C 0.399 176.312 175.900 0.020 0.000 1.126 59 Y CA -0.580 57.532 58.100 0.020 0.000 1.231 59 Y CB 0.084 38.545 38.460 0.003 0.000 1.288 59 Y HN -0.190 nan 8.280 nan 0.000 0.537 60 N N 1.045 119.790 118.700 0.074 0.000 2.735 60 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 60 N C -0.653 174.848 175.510 -0.014 0.000 1.083 60 N CA 0.820 53.895 53.050 0.042 0.000 0.703 60 N CB -1.458 37.083 38.487 0.090 0.000 1.005 60 N HN 0.363 nan 8.380 nan 0.000 0.550 61 I N 1.090 121.575 120.570 -0.142 0.000 2.371 61 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 61 I C 0.974 176.983 176.117 -0.180 0.000 1.028 61 I CA 0.018 61.121 61.300 -0.328 0.000 1.345 61 I CB 0.868 38.553 38.000 -0.525 0.000 1.407 61 I HN 0.004 nan 8.210 nan 0.000 0.501 62 Q N 3.800 123.517 119.800 -0.138 0.000 2.712 62 Q HA 0.411 4.750 4.340 -0.000 0.000 0.267 62 Q C -0.556 175.374 176.000 -0.116 0.000 1.062 62 Q CA -1.268 54.478 55.803 -0.095 0.000 0.888 62 Q CB 1.294 30.006 28.738 -0.044 0.000 1.374 62 Q HN 0.298 nan 8.270 nan 0.000 0.498 63 K N 1.036 121.379 120.400 -0.095 0.000 2.524 63 K HA -0.131 4.189 4.320 -0.000 0.000 0.279 63 K C -0.636 175.894 176.600 -0.118 0.000 0.993 63 K CA 0.827 57.046 56.287 -0.115 0.000 1.030 63 K CB 0.060 32.517 32.500 -0.070 0.000 0.891 63 K HN 0.549 nan 8.250 nan 0.000 0.488 64 E N 0.173 120.244 120.200 -0.216 0.000 3.413 64 E HA -0.192 4.158 4.350 -0.000 0.000 0.300 64 E C -0.633 175.907 176.600 -0.101 0.000 0.891 64 E CA 1.184 57.477 56.400 -0.179 0.000 1.050 64 E CB -1.687 28.024 29.700 0.019 0.000 1.534 64 E HN 0.513 nan 8.360 nan 0.000 0.436 65 S N -1.107 114.491 115.700 -0.171 0.000 2.645 65 S HA 0.614 5.083 4.470 -0.000 0.000 0.266 65 S C -0.003 174.604 174.600 0.011 0.000 1.258 65 S CA 0.236 58.413 58.200 -0.038 0.000 0.990 65 S CB 0.946 64.077 63.200 -0.116 0.000 0.967 65 S HN 0.132 nan 8.310 nan 0.000 0.556 66 T N 3.286 117.927 114.554 0.145 0.000 2.864 66 T HA 0.450 4.800 4.350 -0.000 0.000 0.299 66 T C -1.292 173.500 174.700 0.155 0.000 1.011 66 T CA -0.395 61.835 62.100 0.217 0.000 0.975 66 T CB 0.688 69.723 68.868 0.278 0.000 0.962 66 T HN 0.320 nan 8.240 nan 0.000 0.448 67 L N 3.843 125.141 121.223 0.124 0.000 2.275 67 L HA 0.359 4.698 4.340 -0.000 0.000 0.288 67 L C 0.542 177.536 176.870 0.208 0.000 1.046 67 L CA -0.275 54.628 54.840 0.105 0.000 0.805 67 L CB 0.321 42.390 42.059 0.016 0.000 1.193 67 L HN 0.655 nan 8.230 nan 0.000 0.426 68 H N 3.656 122.787 119.070 0.102 0.000 2.767 68 H HA 0.236 4.792 4.556 -0.000 0.000 0.316 68 H C -0.463 174.889 175.328 0.040 0.000 1.059 68 H CA -0.869 55.217 56.048 0.064 0.000 1.461 68 H CB 1.301 31.094 29.762 0.051 0.000 1.475 68 H HN 0.320 nan 8.280 nan 0.000 0.531 69 L N 5.899 127.207 121.223 0.141 0.000 2.272 69 L HA 0.210 4.550 4.340 -0.000 0.000 0.284 69 L C -1.040 175.855 176.870 0.042 0.000 1.045 69 L CA -0.470 54.413 54.840 0.073 0.000 0.842 69 L CB 0.415 42.506 42.059 0.054 0.000 1.224 69 L HN 0.332 nan 8.230 nan 0.000 0.430 70 V N 6.324 126.263 119.914 0.041 0.000 2.364 70 V HA 0.286 4.406 4.120 -0.000 0.000 0.272 70 V C 0.486 176.588 176.094 0.014 0.000 1.036 70 V CA -0.698 61.614 62.300 0.021 0.000 0.880 70 V CB 1.110 32.948 31.823 0.025 0.000 0.991 70 V HN 0.542 nan 8.190 nan 0.000 0.460 71 L N 5.186 126.414 121.223 0.007 0.000 2.418 71 L HA 0.328 4.668 4.340 -0.000 0.000 0.274 71 L C 0.944 177.817 176.870 0.005 0.000 1.135 71 L CA -0.265 54.579 54.840 0.006 0.000 0.870 71 L CB 0.265 42.325 42.059 0.003 0.000 1.154 71 L HN 0.578 nan 8.230 nan 0.000 0.462 72 R N 3.805 124.309 120.500 0.007 0.000 4.390 72 R HA 0.230 4.570 4.340 -0.000 0.000 0.229 72 R C 0.525 176.828 176.300 0.005 0.000 1.674 72 R CA 0.102 56.205 56.100 0.006 0.000 1.526 72 R CB -0.481 29.823 30.300 0.007 0.000 1.418 72 R HN 0.679 nan 8.270 nan 0.000 0.790 73 L N -0.004 121.221 121.223 0.003 0.000 1.982 73 L HA 0.067 4.407 4.340 -0.000 0.000 0.206 73 L C 1.238 178.109 176.870 0.002 0.000 1.078 73 L CA 0.754 55.595 54.840 0.003 0.000 0.749 73 L CB -0.363 41.697 42.059 0.001 0.000 0.894 73 L HN 0.351 nan 8.230 nan 0.000 0.436 74 R N 1.176 121.677 120.500 0.002 0.000 2.501 74 R HA 0.049 4.389 4.340 -0.000 0.000 0.319 74 R C 0.058 176.359 176.300 0.002 0.000 0.913 74 R CA 0.400 56.501 56.100 0.002 0.000 1.104 74 R CB 0.134 30.434 30.300 0.001 0.000 0.901 74 R HN 0.280 nan 8.270 nan 0.000 0.407 75 G N 1.987 110.789 108.800 0.002 0.000 2.642 75 G HA2 0.631 4.591 3.960 -0.000 0.000 0.291 75 G HA3 0.631 4.591 3.960 -0.000 0.000 0.291 75 G C -0.618 174.284 174.900 0.003 0.000 1.345 75 G CA -0.391 44.711 45.100 0.003 0.000 1.043 75 G HN 0.754 nan 8.290 nan 0.000 0.528 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925