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 3ehv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV 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 0.000 176.230 176.300 -0.116 0.000 0.000 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.000 1 M CB 0.000 32.561 32.600 -0.066 0.000 0.000 2 Q N 2.613 122.326 119.800 -0.145 0.000 2.293 2 Q HA 0.855 5.192 4.340 -0.005 0.000 0.261 2 Q C -1.458 174.324 176.000 -0.362 0.000 0.960 2 Q CA -0.793 54.852 55.803 -0.263 0.000 0.882 2 Q CB 1.787 30.364 28.738 -0.268 0.000 1.275 2 Q HN 0.713 nan 8.270 nan 0.000 0.445 3 I N -0.757 119.528 120.570 -0.474 0.000 3.042 3 I HA 0.660 4.827 4.170 -0.005 0.000 0.310 3 I C -1.464 174.259 176.117 -0.658 0.000 1.117 3 I CA -1.212 59.826 61.300 -0.436 0.000 1.003 3 I CB 1.906 39.774 38.000 -0.219 0.000 1.228 3 I HN 0.437 nan 8.210 nan 0.000 0.443 4 F N 2.179 122.096 119.950 -0.054 0.000 2.546 4 F HA 0.762 5.288 4.527 -0.002 0.000 0.320 4 F C -0.359 175.390 175.800 -0.086 0.000 1.076 4 F CA -1.009 56.957 58.000 -0.058 0.000 0.928 4 F CB 2.245 41.216 39.000 -0.048 0.000 1.189 4 F HN 0.121 nan 8.300 nan 0.000 0.465 5 V N 2.187 122.159 119.914 0.096 0.000 2.531 5 V HA 0.373 4.490 4.120 -0.005 0.000 0.301 5 V C -0.694 175.404 176.094 0.007 0.000 1.034 5 V CA -1.301 61.003 62.300 0.005 0.000 0.865 5 V CB 1.962 33.781 31.823 -0.007 0.000 0.995 5 V HN 0.617 nan 8.190 nan 0.000 0.424 6 K N 3.112 123.483 120.400 -0.047 0.000 2.234 6 K HA 0.508 4.825 4.320 -0.005 0.000 0.277 6 K C 0.476 177.100 176.600 0.041 0.000 1.038 6 K CA -0.396 55.893 56.287 0.003 0.000 0.888 6 K CB 1.548 34.058 32.500 0.016 0.000 1.091 6 K HN 0.890 nan 8.250 nan 0.000 0.467 7 T N -0.630 113.947 114.554 0.039 0.000 2.732 7 T HA 0.161 4.508 4.350 -0.005 0.000 0.287 7 T C 1.436 176.163 174.700 0.046 0.000 0.993 7 T CA -0.654 61.469 62.100 0.038 0.000 0.966 7 T CB 0.421 69.305 68.868 0.027 0.000 1.047 7 T HN 0.457 nan 8.240 nan 0.000 0.527 8 L N 0.641 121.886 121.223 0.037 0.000 2.362 8 L HA 0.012 4.349 4.340 -0.005 0.000 0.219 8 L C 2.702 179.589 176.870 0.027 0.000 1.134 8 L CA 1.352 56.211 54.840 0.033 0.000 0.807 8 L CB -0.814 41.260 42.059 0.024 0.000 0.927 8 L HN 0.980 nan 8.230 nan 0.000 0.447 9 T N -4.833 109.736 114.554 0.025 0.000 3.086 9 T HA 0.282 4.629 4.350 -0.005 0.000 0.250 9 T C 1.427 176.141 174.700 0.022 0.000 1.074 9 T CA 0.459 62.571 62.100 0.020 0.000 0.988 9 T CB 0.811 69.689 68.868 0.016 0.000 0.988 9 T HN 0.405 nan 8.240 nan 0.000 0.530 10 G N 1.543 110.362 108.800 0.031 0.000 2.195 10 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.246 10 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.246 10 G C 0.014 174.930 174.900 0.027 0.000 0.984 10 G CA 0.113 45.232 45.100 0.033 0.000 0.633 10 G HN 0.826 nan 8.290 nan 0.000 0.525 11 K N 1.126 121.541 120.400 0.024 0.000 2.436 11 K HA 0.425 4.742 4.320 -0.005 0.000 0.275 11 K C -0.433 176.184 176.600 0.028 0.000 0.999 11 K CA 0.667 56.968 56.287 0.022 0.000 0.980 11 K CB 0.204 32.717 32.500 0.021 0.000 0.919 11 K HN 0.070 nan 8.250 nan 0.000 0.484 12 T N 5.462 120.034 114.554 0.031 0.000 2.770 12 T HA 0.375 4.723 4.350 -0.005 0.000 0.283 12 T C -0.231 174.518 174.700 0.081 0.000 0.988 12 T CA -0.713 61.418 62.100 0.051 0.000 0.957 12 T CB 0.246 69.132 68.868 0.028 0.000 0.930 12 T HN 0.568 nan 8.240 nan 0.000 0.443 13 I N 0.239 120.863 120.570 0.091 0.000 2.562 13 I HA 0.747 4.914 4.170 -0.005 0.000 0.301 13 I C -0.343 175.834 176.117 0.100 0.000 1.003 13 I CA -0.811 60.536 61.300 0.078 0.000 1.127 13 I CB 2.058 40.078 38.000 0.033 0.000 1.304 13 I HN 0.321 nan 8.210 nan 0.000 0.446 14 T N 5.807 120.393 114.554 0.053 0.000 2.859 14 T HA 0.687 5.034 4.350 -0.005 0.000 0.281 14 T C -0.526 174.102 174.700 -0.120 0.000 1.005 14 T CA -0.415 61.641 62.100 -0.073 0.000 1.025 14 T CB 1.644 70.483 68.868 -0.049 0.000 0.977 14 T HN 0.310 nan 8.240 nan 0.000 0.458 15 L N 2.449 123.549 121.223 -0.205 0.000 2.381 15 L HA 0.589 4.926 4.340 -0.005 0.000 0.268 15 L C -0.382 176.386 176.870 -0.170 0.000 0.997 15 L CA -0.848 53.903 54.840 -0.149 0.000 0.818 15 L CB 2.043 44.028 42.059 -0.123 0.000 1.310 15 L HN 0.608 nan 8.230 nan 0.000 0.416 16 E N 2.402 122.532 120.200 -0.116 0.000 2.134 16 E HA 0.654 5.001 4.350 -0.005 0.000 0.278 16 E C -1.236 175.312 176.600 -0.086 0.000 0.959 16 E CA -0.464 55.874 56.400 -0.104 0.000 0.783 16 E CB 1.100 30.755 29.700 -0.075 0.000 1.095 16 E HN 0.391 nan 8.360 nan 0.000 0.399 17 V N 0.413 120.273 119.914 -0.089 0.000 3.182 17 V HA 0.667 4.784 4.120 -0.005 0.000 0.308 17 V C -0.498 175.559 176.094 -0.062 0.000 1.240 17 V CA -1.022 61.235 62.300 -0.072 0.000 1.063 17 V CB 1.886 33.661 31.823 -0.081 0.000 1.076 17 V HN 0.662 nan 8.190 nan 0.000 0.446 18 E N 0.860 121.030 120.200 -0.050 0.000 2.221 18 E HA 0.434 4.781 4.350 -0.005 0.000 0.268 18 E C -2.224 174.351 176.600 -0.041 0.000 0.933 18 E CA -1.910 54.465 56.400 -0.042 0.000 0.809 18 E CB 2.404 32.085 29.700 -0.032 0.000 1.190 18 E HN 0.518 nan 8.360 nan 0.000 0.406 19 P HA -0.202 nan 4.420 nan 0.000 0.217 19 P C 1.149 178.432 177.300 -0.028 0.000 1.148 19 P CA 1.375 64.454 63.100 -0.035 0.000 0.828 19 P CB 0.192 31.875 31.700 -0.028 0.000 0.783 20 S N -2.896 112.789 115.700 -0.025 0.000 2.593 20 S HA 0.028 4.495 4.470 -0.005 0.000 0.217 20 S C 0.712 175.302 174.600 -0.016 0.000 0.966 20 S CA -0.227 57.961 58.200 -0.020 0.000 0.914 20 S CB -0.792 62.397 63.200 -0.019 0.000 0.776 20 S HN -0.017 nan 8.310 nan 0.000 0.523 21 D N 3.704 124.093 120.400 -0.019 0.000 2.443 21 D HA 0.143 4.780 4.640 -0.005 0.000 0.239 21 D C 0.693 176.992 176.300 -0.003 0.000 1.136 21 D CA 0.718 54.709 54.000 -0.016 0.000 0.879 21 D CB 1.381 42.166 40.800 -0.026 0.000 1.195 21 D HN 0.546 nan 8.370 nan 0.000 0.443 22 T N -0.577 113.979 114.554 0.004 0.000 2.847 22 T HA 0.197 4.544 4.350 -0.005 0.000 0.279 22 T C 1.816 176.530 174.700 0.024 0.000 0.984 22 T CA -0.908 61.205 62.100 0.022 0.000 0.988 22 T CB 0.864 69.743 68.868 0.019 0.000 1.040 22 T HN 0.130 nan 8.240 nan 0.000 0.528 23 I N 0.422 121.021 120.570 0.048 0.000 2.394 23 I HA -0.082 4.085 4.170 -0.005 0.000 0.251 23 I C 2.533 178.658 176.117 0.014 0.000 1.136 23 I CA 1.348 62.667 61.300 0.031 0.000 1.425 23 I CB -1.448 36.582 38.000 0.050 0.000 1.079 23 I HN 0.933 nan 8.210 nan 0.000 0.425 24 E N 1.265 121.476 120.200 0.019 0.000 2.085 24 E HA -0.252 4.095 4.350 -0.005 0.000 0.194 24 E C 1.862 178.463 176.600 0.002 0.000 0.994 24 E CA 1.469 57.875 56.400 0.010 0.000 0.801 24 E CB 0.106 29.813 29.700 0.012 0.000 0.743 24 E HN 0.409 nan 8.360 nan 0.000 0.453 25 N N 0.134 118.833 118.700 -0.001 0.000 2.120 25 N HA -0.134 4.603 4.740 -0.005 0.000 0.188 25 N C 1.865 177.366 175.510 -0.015 0.000 1.024 25 N CA 1.231 54.276 53.050 -0.008 0.000 0.852 25 N CB -0.380 38.100 38.487 -0.011 0.000 1.003 25 N HN 0.063 nan 8.380 nan 0.000 0.424 26 V N 1.596 121.499 119.914 -0.017 0.000 2.343 26 V HA -0.202 3.915 4.120 -0.005 0.000 0.247 26 V C 2.127 178.209 176.094 -0.020 0.000 1.051 26 V CA 1.485 63.769 62.300 -0.026 0.000 1.036 26 V CB -0.368 31.434 31.823 -0.034 0.000 0.654 26 V HN 0.322 nan 8.190 nan 0.000 0.451 27 K N 0.237 120.630 120.400 -0.012 0.000 2.097 27 K HA -0.139 4.178 4.320 -0.005 0.000 0.206 27 K C 2.291 178.887 176.600 -0.007 0.000 1.049 27 K CA 1.462 57.744 56.287 -0.008 0.000 0.933 27 K CB -0.402 32.097 32.500 -0.002 0.000 0.717 27 K HN 0.486 nan 8.250 nan 0.000 0.442 28 A N 1.859 124.674 122.820 -0.008 0.000 1.933 28 A HA -0.184 4.133 4.320 -0.005 0.000 0.218 28 A C 1.869 179.447 177.584 -0.011 0.000 1.175 28 A CA 1.451 53.483 52.037 -0.008 0.000 0.628 28 A CB -0.236 18.760 19.000 -0.007 0.000 0.814 28 A HN 0.194 nan 8.150 nan 0.000 0.444 29 K N -0.476 119.915 120.400 -0.016 0.000 2.097 29 K HA 0.015 4.332 4.320 -0.005 0.000 0.205 29 K C 1.714 178.304 176.600 -0.017 0.000 1.050 29 K CA 1.335 57.611 56.287 -0.020 0.000 0.938 29 K CB -0.298 32.184 32.500 -0.029 0.000 0.718 29 K HN 0.527 nan 8.250 nan 0.000 0.442 30 I N 1.154 121.715 120.570 -0.015 0.000 2.315 30 I HA -0.287 3.880 4.170 -0.005 0.000 0.248 30 I C 2.785 178.899 176.117 -0.005 0.000 1.117 30 I CA 1.131 62.425 61.300 -0.010 0.000 1.404 30 I CB -0.201 37.794 38.000 -0.008 0.000 1.071 30 I HN 0.277 nan 8.210 nan 0.000 0.419 31 Q N 1.009 120.806 119.800 -0.005 0.000 2.084 31 Q HA -0.254 4.083 4.340 -0.005 0.000 0.202 31 Q C 1.664 177.662 176.000 -0.003 0.000 0.978 31 Q CA 1.941 57.742 55.803 -0.003 0.000 0.844 31 Q CB 0.068 28.805 28.738 -0.002 0.000 0.898 31 Q HN 0.421 nan 8.270 nan 0.000 0.426 32 D N 0.155 120.552 120.400 -0.005 0.000 2.117 32 D HA -0.138 4.499 4.640 -0.005 0.000 0.197 32 D C 1.801 178.098 176.300 -0.004 0.000 0.987 32 D CA 0.981 54.977 54.000 -0.006 0.000 0.829 32 D CB 0.024 40.819 40.800 -0.008 0.000 0.961 32 D HN 0.200 nan 8.370 nan 0.000 0.460 33 K N 0.397 120.794 120.400 -0.005 0.000 2.031 33 K HA -0.049 4.268 4.320 -0.005 0.000 0.205 33 K C 1.650 178.251 176.600 0.001 0.000 1.049 33 K CA 0.895 57.180 56.287 -0.003 0.000 0.939 33 K CB 0.126 32.624 32.500 -0.004 0.000 0.717 33 K HN 0.154 nan 8.250 nan 0.000 0.438 34 E N -1.302 118.899 120.200 0.002 0.000 2.490 34 E HA 0.093 4.440 4.350 -0.005 0.000 0.209 34 E C 0.870 177.472 176.600 0.004 0.000 0.971 34 E CA 0.494 56.897 56.400 0.004 0.000 0.988 34 E CB 1.031 30.735 29.700 0.007 0.000 1.029 34 E HN 0.454 nan 8.360 nan 0.000 0.496 35 G N 2.129 110.931 108.800 0.002 0.000 2.143 35 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.249 35 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.249 35 G C 0.311 175.213 174.900 0.003 0.000 0.981 35 G CA 0.204 45.305 45.100 0.002 0.000 0.665 35 G HN 0.244 nan 8.290 nan 0.000 0.528 36 I N 1.836 122.408 120.570 0.004 0.000 2.396 36 I HA 0.236 4.403 4.170 -0.005 0.000 0.289 36 I C -1.825 174.294 176.117 0.004 0.000 1.056 36 I CA -2.100 59.203 61.300 0.005 0.000 1.365 36 I CB 1.043 39.047 38.000 0.006 0.000 1.407 36 I HN -0.133 nan 8.210 nan 0.000 0.509 37 P HA 0.051 nan 4.420 nan 0.000 0.265 37 P C -2.018 175.285 177.300 0.004 0.000 1.193 37 P CA -0.835 62.267 63.100 0.004 0.000 0.765 37 P CB 0.240 31.942 31.700 0.004 0.000 0.823 38 P HA -0.216 nan 4.420 nan 0.000 0.216 38 P C 0.752 178.056 177.300 0.005 0.000 1.153 38 P CA 1.564 64.666 63.100 0.004 0.000 0.858 38 P CB -0.206 31.496 31.700 0.003 0.000 0.789 39 D N -1.720 118.683 120.400 0.006 0.000 2.350 39 D HA -0.138 4.499 4.640 -0.005 0.000 0.216 39 D C 1.349 177.653 176.300 0.007 0.000 0.968 39 D CA 0.891 54.895 54.000 0.007 0.000 0.894 39 D CB -0.874 39.929 40.800 0.006 0.000 0.909 39 D HN 0.172 nan 8.370 nan 0.000 0.520 40 Q N -0.268 119.536 119.800 0.007 0.000 2.219 40 Q HA 0.192 4.529 4.340 -0.005 0.000 0.209 40 Q C -0.057 175.948 176.000 0.009 0.000 0.854 40 Q CA 0.035 55.842 55.803 0.007 0.000 0.960 40 Q CB 0.647 29.389 28.738 0.007 0.000 1.116 40 Q HN 0.504 nan 8.270 nan 0.000 0.500 41 Q N 0.920 120.725 119.800 0.008 0.000 2.274 41 Q HA 0.398 4.735 4.340 -0.005 0.000 0.256 41 Q C -0.404 175.602 176.000 0.009 0.000 0.927 41 Q CA -0.147 55.661 55.803 0.009 0.000 0.939 41 Q CB 1.732 30.474 28.738 0.006 0.000 1.201 41 Q HN -0.048 nan 8.270 nan 0.000 0.426 42 R N 3.848 124.356 120.500 0.012 0.000 2.451 42 R HA 0.429 4.766 4.340 -0.005 0.000 0.307 42 R C -1.517 174.792 176.300 0.015 0.000 0.965 42 R CA -0.404 55.702 56.100 0.011 0.000 0.865 42 R CB 0.748 31.055 30.300 0.012 0.000 1.174 42 R HN 0.591 nan 8.270 nan 0.000 0.455 43 L N 5.387 126.612 121.223 0.004 0.000 2.322 43 L HA 0.559 4.896 4.340 -0.005 0.000 0.279 43 L C -0.332 176.542 176.870 0.008 0.000 1.036 43 L CA -0.964 53.881 54.840 0.009 0.000 0.807 43 L CB 1.722 43.771 42.059 -0.016 0.000 1.226 43 L HN 0.483 nan 8.230 nan 0.000 0.433 44 I N 2.684 123.294 120.570 0.066 0.000 2.608 44 I HA 0.424 4.591 4.170 -0.005 0.000 0.295 44 I C -1.076 175.167 176.117 0.209 0.000 1.049 44 I CA -0.479 60.872 61.300 0.085 0.000 1.063 44 I CB 2.079 40.123 38.000 0.073 0.000 1.248 44 I HN 0.381 nan 8.210 nan 0.000 0.424 45 F N 4.912 124.851 119.950 -0.020 0.000 2.671 45 F HA 0.636 5.161 4.527 -0.003 0.000 0.332 45 F C 0.455 176.268 175.800 0.022 0.000 1.189 45 F CA -0.671 57.339 58.000 0.016 0.000 0.988 45 F CB 1.416 40.387 39.000 -0.049 0.000 1.258 45 F HN 0.716 nan 8.300 nan 0.000 0.471 46 A N 4.015 126.511 122.820 -0.540 0.000 2.610 46 A HA 0.177 4.494 4.320 -0.005 0.000 0.299 46 A C 1.707 179.153 177.584 -0.230 0.000 1.487 46 A CA 1.500 53.243 52.037 -0.491 0.000 0.743 46 A CB -2.105 16.419 19.000 -0.792 0.000 1.070 46 A HN 2.756 nan 8.150 nan 0.000 0.439 47 G N -1.601 107.117 108.800 -0.137 0.000 2.175 47 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.265 47 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.265 47 G C 0.099 174.973 174.900 -0.043 0.000 0.979 47 G CA 1.254 46.305 45.100 -0.081 0.000 0.663 47 G HN 1.245 nan 8.290 nan 0.000 0.533 48 K N 0.359 120.739 120.400 -0.034 0.000 2.235 48 K HA 0.431 4.748 4.320 -0.005 0.000 0.266 48 K C 0.207 176.785 176.600 -0.036 0.000 0.980 48 K CA -0.567 55.720 56.287 0.000 0.000 0.849 48 K CB 1.617 34.153 32.500 0.060 0.000 1.098 48 K HN 0.294 nan 8.250 nan 0.000 0.445 49 Q N 4.061 123.847 119.800 -0.024 0.000 2.296 49 Q HA 0.176 4.513 4.340 -0.005 0.000 0.262 49 Q C -0.949 174.982 176.000 -0.115 0.000 0.981 49 Q CA -0.358 55.420 55.803 -0.042 0.000 0.905 49 Q CB 0.552 29.289 28.738 -0.001 0.000 1.186 49 Q HN 0.491 nan 8.270 nan 0.000 0.399 50 L N 4.045 125.151 121.223 -0.196 0.000 2.276 50 L HA 0.367 4.704 4.340 -0.005 0.000 0.286 50 L C -0.001 176.844 176.870 -0.042 0.000 1.061 50 L CA -0.419 54.220 54.840 -0.334 0.000 0.807 50 L CB 1.069 42.876 42.059 -0.420 0.000 1.177 50 L HN 0.626 nan 8.230 nan 0.000 0.429 51 E N 1.456 121.739 120.200 0.137 0.000 2.301 51 E HA 0.065 4.412 4.350 -0.005 0.000 0.275 51 E C -0.140 176.534 176.600 0.125 0.000 1.030 51 E CA -0.507 55.975 56.400 0.137 0.000 0.852 51 E CB 1.481 31.281 29.700 0.168 0.000 1.060 51 E HN 0.550 nan 8.360 nan 0.000 0.401 52 D N 1.971 122.414 120.400 0.072 0.000 2.158 52 D HA -0.141 4.497 4.640 -0.005 0.000 0.197 52 D C 1.626 177.960 176.300 0.057 0.000 0.995 52 D CA 1.343 55.375 54.000 0.054 0.000 0.846 52 D CB 0.011 40.831 40.800 0.034 0.000 0.941 52 D HN 0.629 nan 8.370 nan 0.000 0.456 53 G N -0.792 108.043 108.800 0.057 0.000 3.088 53 G HA2 -0.020 3.937 3.960 -0.005 0.000 0.212 53 G HA3 -0.020 3.937 3.960 -0.005 0.000 0.212 53 G C 0.642 175.566 174.900 0.040 0.000 1.173 53 G CA -0.240 44.884 45.100 0.040 0.000 0.779 53 G HN -0.033 nan 8.290 nan 0.000 0.540 54 R N 0.260 120.806 120.500 0.077 0.000 2.674 54 R HA 0.491 4.828 4.340 -0.005 0.000 0.266 54 R C 0.348 176.693 176.300 0.075 0.000 1.016 54 R CA -0.212 55.914 56.100 0.044 0.000 1.062 54 R CB 0.945 31.260 30.300 0.026 0.000 1.142 54 R HN 0.223 nan 8.270 nan 0.000 0.517 55 T N -2.402 112.157 114.554 0.008 0.000 2.936 55 T HA 0.330 4.677 4.350 -0.005 0.000 0.282 55 T C 1.792 176.541 174.700 0.081 0.000 1.003 55 T CA -0.856 61.261 62.100 0.030 0.000 1.005 55 T CB 0.721 69.581 68.868 -0.013 0.000 1.097 55 T HN 0.412 nan 8.240 nan 0.000 0.532 56 L N 1.015 122.270 121.223 0.054 0.000 2.046 56 L HA -0.096 4.241 4.340 -0.005 0.000 0.208 56 L C 3.168 180.054 176.870 0.027 0.000 1.077 56 L CA 1.750 56.615 54.840 0.042 0.000 0.747 56 L CB -0.926 41.106 42.059 -0.044 0.000 0.896 56 L HN 0.944 nan 8.230 nan 0.000 0.432 57 S N -1.135 114.560 115.700 -0.009 0.000 2.399 57 S HA -0.182 4.285 4.470 -0.005 0.000 0.231 57 S C 1.509 176.086 174.600 -0.038 0.000 1.022 57 S CA 1.152 59.341 58.200 -0.018 0.000 0.983 57 S CB -0.414 62.771 63.200 -0.025 0.000 0.803 57 S HN 0.363 nan 8.310 nan 0.000 0.480 58 D N 0.820 121.157 120.400 -0.106 0.000 2.221 58 D HA -0.063 4.574 4.640 -0.005 0.000 0.204 58 D C 0.726 176.840 176.300 -0.310 0.000 0.982 58 D CA 1.100 54.948 54.000 -0.254 0.000 0.857 58 D CB -0.284 40.258 40.800 -0.430 0.000 0.934 58 D HN 0.673 nan 8.370 nan 0.000 0.475 59 Y N -0.286 120.029 120.300 0.025 0.000 2.507 59 Y HA 0.213 4.760 4.550 -0.006 0.000 0.254 59 Y C 0.395 176.371 175.900 0.127 0.000 1.171 59 Y CA -0.356 57.796 58.100 0.086 0.000 1.238 59 Y CB -0.228 38.292 38.460 0.099 0.000 1.148 59 Y HN -0.148 nan 8.280 nan 0.000 0.525 60 N N 0.870 119.666 118.700 0.160 0.000 2.747 60 N HA -0.211 4.526 4.740 -0.005 0.000 0.249 60 N C -0.752 174.828 175.510 0.117 0.000 1.107 60 N CA 0.018 53.153 53.050 0.140 0.000 0.707 60 N CB -1.011 37.586 38.487 0.183 0.000 1.054 60 N HN 0.282 nan 8.380 nan 0.000 0.555 61 I N 1.638 122.166 120.570 -0.070 0.000 2.379 61 I HA 0.043 4.210 4.170 -0.005 0.000 0.290 61 I C 0.831 176.858 176.117 -0.151 0.000 1.063 61 I CA 0.352 61.430 61.300 -0.369 0.000 1.351 61 I CB 0.768 38.419 38.000 -0.582 0.000 1.410 61 I HN 0.118 nan 8.210 nan 0.000 0.505 62 Q N 4.918 124.675 119.800 -0.072 0.000 2.286 62 Q HA 0.408 4.745 4.340 -0.005 0.000 0.250 62 Q C -0.584 175.401 176.000 -0.026 0.000 1.021 62 Q CA -1.314 54.477 55.803 -0.020 0.000 0.930 62 Q CB 1.296 30.056 28.738 0.036 0.000 1.266 62 Q HN 0.372 nan 8.270 nan 0.000 0.491 63 K N 1.121 121.514 120.400 -0.012 0.000 2.527 63 K HA -0.025 4.292 4.320 -0.005 0.000 0.278 63 K C -0.259 176.361 176.600 0.033 0.000 0.981 63 K CA 0.203 56.481 56.287 -0.015 0.000 1.009 63 K CB 0.089 32.585 32.500 -0.006 0.000 0.895 63 K HN 0.532 nan 8.250 nan 0.000 0.493 64 E N -0.919 119.300 120.200 0.032 0.000 3.801 64 E HA -0.186 4.161 4.350 -0.005 0.000 0.319 64 E C -0.785 175.977 176.600 0.270 0.000 0.784 64 E CA 1.268 57.789 56.400 0.202 0.000 1.183 64 E CB -1.803 28.031 29.700 0.223 0.000 1.601 64 E HN 0.612 nan 8.360 nan 0.000 0.441 65 S N -0.066 115.719 115.700 0.142 0.000 2.593 65 S HA 0.445 4.912 4.470 -0.005 0.000 0.269 65 S C 0.356 175.088 174.600 0.221 0.000 1.334 65 S CA 0.087 58.396 58.200 0.182 0.000 1.015 65 S CB 1.196 64.409 63.200 0.021 0.000 0.912 65 S HN 0.160 nan 8.310 nan 0.000 0.541 66 T N 2.797 117.500 114.554 0.247 0.000 2.812 66 T HA 0.515 4.862 4.350 -0.005 0.000 0.282 66 T C -0.468 174.263 174.700 0.051 0.000 0.990 66 T CA -0.493 61.687 62.100 0.133 0.000 0.960 66 T CB 0.384 69.275 68.868 0.038 0.000 0.948 66 T HN 0.325 nan 8.240 nan 0.000 0.438 67 L N 3.076 124.263 121.223 -0.061 0.000 2.334 67 L HA 0.626 4.963 4.340 -0.005 0.000 0.272 67 L C -0.438 176.278 176.870 -0.256 0.000 1.020 67 L CA -1.119 53.699 54.840 -0.038 0.000 0.812 67 L CB 1.229 43.282 42.059 -0.010 0.000 1.264 67 L HN 0.677 nan 8.230 nan 0.000 0.439 68 H N 1.207 120.325 119.070 0.080 0.000 2.489 68 H HA 0.495 5.049 4.556 -0.004 0.000 0.343 68 H C -0.748 174.597 175.328 0.028 0.000 1.086 68 H CA -0.512 55.565 56.048 0.048 0.000 1.198 68 H CB 1.764 31.547 29.762 0.036 0.000 1.490 68 H HN 0.341 nan 8.280 nan 0.000 0.504 69 L N 3.901 125.198 121.223 0.123 0.000 2.305 69 L HA 0.462 4.799 4.340 -0.005 0.000 0.281 69 L C -0.034 176.880 176.870 0.074 0.000 1.085 69 L CA -0.625 54.259 54.840 0.073 0.000 0.813 69 L CB 0.633 42.719 42.059 0.045 0.000 1.157 69 L HN 0.483 nan 8.230 nan 0.000 0.436 70 V N 0.000 119.944 119.914 0.050 0.000 2.409 70 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 70 V CA 0.000 62.320 62.300 0.034 0.000 1.235 70 V CB 0.000 31.838 31.823 0.024 0.000 1.184 70 V HN 0.000 nan 8.190 nan 0.000 0.556