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 3nob_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLR 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 0.000 176.222 176.300 -0.130 0.000 0.000 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.070 0.000 0.000 2 Q N 4.801 124.498 119.800 -0.172 0.000 2.421 2 Q HA 0.610 4.950 4.340 -0.000 0.000 0.242 2 Q C -0.705 175.010 176.000 -0.475 0.000 1.024 2 Q CA -0.512 55.112 55.803 -0.298 0.000 0.891 2 Q CB 0.672 29.233 28.738 -0.296 0.000 1.222 2 Q HN 0.857 nan 8.270 nan 0.000 0.483 3 I N -0.236 120.075 120.570 -0.432 0.000 2.918 3 I HA 0.606 4.776 4.170 -0.000 0.000 0.316 3 I C -1.058 174.700 176.117 -0.599 0.000 1.001 3 I CA -1.016 60.029 61.300 -0.426 0.000 1.142 3 I CB 1.021 38.892 38.000 -0.215 0.000 1.356 3 I HN 0.314 nan 8.210 nan 0.000 0.524 4 F N 1.966 121.883 119.950 -0.055 0.000 2.522 4 F HA 0.671 5.198 4.527 -0.000 0.000 0.324 4 F C -0.279 175.474 175.800 -0.079 0.000 1.077 4 F CA -0.971 56.994 58.000 -0.058 0.000 0.944 4 F CB 2.073 41.042 39.000 -0.051 0.000 1.175 4 F HN 0.096 nan 8.300 nan 0.000 0.468 5 V N 2.451 122.428 119.914 0.106 0.000 2.407 5 V HA 0.373 4.492 4.120 -0.000 0.000 0.291 5 V C -0.571 175.529 176.094 0.010 0.000 1.018 5 V CA -1.032 61.280 62.300 0.020 0.000 0.842 5 V CB 1.686 33.510 31.823 0.003 0.000 0.996 5 V HN 0.659 nan 8.190 nan 0.000 0.426 6 K N 3.116 123.480 120.400 -0.060 0.000 2.235 6 K HA 0.627 4.947 4.320 -0.000 0.000 0.266 6 K C 0.313 176.936 176.600 0.037 0.000 0.980 6 K CA -0.390 55.871 56.287 -0.042 0.000 0.849 6 K CB 1.567 33.979 32.500 -0.147 0.000 1.098 6 K HN 0.872 nan 8.250 nan 0.000 0.445 7 T N 0.354 114.937 114.554 0.049 0.000 2.824 7 T HA 0.230 4.580 4.350 -0.000 0.000 0.277 7 T C 1.198 175.945 174.700 0.079 0.000 0.975 7 T CA -0.724 61.413 62.100 0.062 0.000 0.966 7 T CB 0.527 69.418 68.868 0.039 0.000 1.054 7 T HN 0.553 nan 8.240 nan 0.000 0.533 8 L N 0.968 122.228 121.223 0.063 0.000 2.627 8 L HA 0.132 4.472 4.340 -0.000 0.000 0.233 8 L C 2.028 178.919 176.870 0.035 0.000 1.144 8 L CA 0.646 55.517 54.840 0.051 0.000 0.892 8 L CB -0.498 41.581 42.059 0.033 0.000 1.039 8 L HN 1.028 nan 8.230 nan 0.000 0.442 9 T N -5.750 108.824 114.554 0.032 0.000 3.084 9 T HA 0.386 4.735 4.350 -0.000 0.000 0.270 9 T C 1.273 175.984 174.700 0.019 0.000 1.008 9 T CA 0.349 62.462 62.100 0.021 0.000 0.900 9 T CB 1.093 69.971 68.868 0.017 0.000 1.084 9 T HN 0.309 nan 8.240 nan 0.000 0.538 10 G N 2.023 110.839 108.800 0.026 0.000 2.308 10 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.221 10 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.221 10 G C 0.040 174.947 174.900 0.012 0.000 1.032 10 G CA -0.282 44.828 45.100 0.017 0.000 0.623 10 G HN 0.658 nan 8.290 nan 0.000 0.506 11 K N 1.578 121.987 120.400 0.015 0.000 2.448 11 K HA 0.470 4.789 4.320 -0.000 0.000 0.278 11 K C -0.431 176.180 176.600 0.018 0.000 1.009 11 K CA 0.836 57.132 56.287 0.015 0.000 0.995 11 K CB 0.637 33.147 32.500 0.016 0.000 0.917 11 K HN 0.168 nan 8.250 nan 0.000 0.481 12 T N 3.246 117.813 114.554 0.022 0.000 2.881 12 T HA 0.426 4.776 4.350 -0.000 0.000 0.290 12 T C -0.208 174.535 174.700 0.071 0.000 1.000 12 T CA -0.817 61.306 62.100 0.039 0.000 0.978 12 T CB 0.683 69.564 68.868 0.021 0.000 0.997 12 T HN 0.559 nan 8.240 nan 0.000 0.443 13 I N 0.543 121.159 120.570 0.077 0.000 2.607 13 I HA 0.845 5.015 4.170 -0.000 0.000 0.305 13 I C 0.139 176.309 176.117 0.090 0.000 0.995 13 I CA -0.824 60.518 61.300 0.069 0.000 1.148 13 I CB 2.053 40.071 38.000 0.030 0.000 1.323 13 I HN 0.616 nan 8.210 nan 0.000 0.461 14 T N 3.626 118.207 114.554 0.045 0.000 2.859 14 T HA 0.721 5.071 4.350 -0.000 0.000 0.281 14 T C -0.602 174.036 174.700 -0.104 0.000 1.005 14 T CA -0.725 61.336 62.100 -0.065 0.000 1.025 14 T CB 1.524 70.348 68.868 -0.072 0.000 0.977 14 T HN 0.598 nan 8.240 nan 0.000 0.458 15 L N 2.050 123.169 121.223 -0.173 0.000 2.385 15 L HA 0.495 4.835 4.340 -0.000 0.000 0.273 15 L C -0.177 176.601 176.870 -0.154 0.000 0.990 15 L CA -1.061 53.701 54.840 -0.130 0.000 0.821 15 L CB 2.241 44.236 42.059 -0.107 0.000 1.279 15 L HN 0.615 nan 8.230 nan 0.000 0.412 16 E N 3.566 123.700 120.200 -0.110 0.000 2.152 16 E HA 0.410 4.760 4.350 -0.000 0.000 0.285 16 E C -0.717 175.833 176.600 -0.083 0.000 1.043 16 E CA -0.126 56.214 56.400 -0.100 0.000 0.839 16 E CB 1.892 31.547 29.700 -0.074 0.000 1.069 16 E HN 0.374 nan 8.360 nan 0.000 0.399 17 V N 0.119 119.979 119.914 -0.089 0.000 3.007 17 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 17 V C -0.243 175.813 176.094 -0.063 0.000 1.120 17 V CA -1.182 61.074 62.300 -0.073 0.000 0.980 17 V CB 2.091 33.863 31.823 -0.085 0.000 1.033 17 V HN 0.592 nan 8.190 nan 0.000 0.429 18 E N 2.709 122.880 120.200 -0.048 0.000 2.214 18 E HA 0.546 4.896 4.350 -0.000 0.000 0.274 18 E C -2.362 174.216 176.600 -0.036 0.000 0.977 18 E CA -2.001 54.376 56.400 -0.039 0.000 0.827 18 E CB 1.864 31.546 29.700 -0.030 0.000 1.130 18 E HN 0.389 nan 8.360 nan 0.000 0.394 19 P HA -0.220 nan 4.420 nan 0.000 0.217 19 P C 1.391 178.680 177.300 -0.019 0.000 1.151 19 P CA 1.409 64.493 63.100 -0.026 0.000 0.849 19 P CB 0.160 31.849 31.700 -0.020 0.000 0.787 20 S N -1.514 114.176 115.700 -0.016 0.000 2.489 20 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 20 S C 0.552 175.146 174.600 -0.009 0.000 0.995 20 S CA 0.102 58.296 58.200 -0.011 0.000 0.934 20 S CB -1.066 62.128 63.200 -0.010 0.000 0.771 20 S HN 0.042 nan 8.310 nan 0.000 0.522 21 D N 2.991 123.381 120.400 -0.016 0.000 2.533 21 D HA 0.053 4.693 4.640 -0.000 0.000 0.236 21 D C 0.711 177.007 176.300 -0.006 0.000 1.137 21 D CA 0.604 54.595 54.000 -0.016 0.000 0.867 21 D CB 1.002 41.785 40.800 -0.028 0.000 1.170 21 D HN 0.489 nan 8.370 nan 0.000 0.474 22 T N -0.593 113.961 114.554 0.001 0.000 2.816 22 T HA 0.167 4.517 4.350 -0.000 0.000 0.282 22 T C 1.812 176.517 174.700 0.008 0.000 0.993 22 T CA -0.911 61.198 62.100 0.016 0.000 0.994 22 T CB 0.774 69.653 68.868 0.018 0.000 1.025 22 T HN 0.134 nan 8.240 nan 0.000 0.529 23 I N 0.369 120.953 120.570 0.023 0.000 2.286 23 I HA -0.079 4.091 4.170 -0.000 0.000 0.248 23 I C 2.560 178.673 176.117 -0.007 0.000 1.115 23 I CA 1.487 62.785 61.300 -0.004 0.000 1.392 23 I CB -1.533 36.467 38.000 -0.000 0.000 1.065 23 I HN 0.818 nan 8.210 nan 0.000 0.418 24 E N 1.772 121.975 120.200 0.005 0.000 2.077 24 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 24 E C 1.897 178.494 176.600 -0.006 0.000 0.989 24 E CA 1.473 57.874 56.400 0.002 0.000 0.800 24 E CB -0.160 29.545 29.700 0.007 0.000 0.746 24 E HN 0.351 nan 8.360 nan 0.000 0.452 25 N N -0.107 118.588 118.700 -0.007 0.000 2.069 25 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 25 N C 1.878 177.375 175.510 -0.021 0.000 1.031 25 N CA 1.652 54.694 53.050 -0.013 0.000 0.852 25 N CB -0.563 37.916 38.487 -0.015 0.000 1.018 25 N HN 0.109 nan 8.380 nan 0.000 0.423 26 V N 1.596 121.494 119.914 -0.027 0.000 2.332 26 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 26 V C 2.155 178.232 176.094 -0.029 0.000 1.055 26 V CA 1.554 63.832 62.300 -0.037 0.000 1.038 26 V CB -0.383 31.409 31.823 -0.052 0.000 0.651 26 V HN 0.344 nan 8.190 nan 0.000 0.450 27 K N 0.028 120.415 120.400 -0.021 0.000 2.148 27 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 27 K C 2.284 178.877 176.600 -0.012 0.000 1.050 27 K CA 1.258 57.537 56.287 -0.014 0.000 0.942 27 K CB -0.326 32.169 32.500 -0.009 0.000 0.724 27 K HN 0.491 nan 8.250 nan 0.000 0.446 28 A N 1.998 124.811 122.820 -0.012 0.000 1.898 28 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 28 A C 1.836 179.412 177.584 -0.013 0.000 1.181 28 A CA 1.370 53.401 52.037 -0.011 0.000 0.620 28 A CB -0.217 18.776 19.000 -0.010 0.000 0.819 28 A HN 0.172 nan 8.150 nan 0.000 0.442 29 K N -0.337 120.052 120.400 -0.019 0.000 2.097 29 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 29 K C 1.738 178.326 176.600 -0.019 0.000 1.049 29 K CA 1.447 57.721 56.287 -0.022 0.000 0.933 29 K CB -0.357 32.124 32.500 -0.031 0.000 0.717 29 K HN 0.531 nan 8.250 nan 0.000 0.442 30 I N 1.166 121.726 120.570 -0.017 0.000 2.315 30 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 30 I C 2.789 178.901 176.117 -0.007 0.000 1.117 30 I CA 1.124 62.417 61.300 -0.012 0.000 1.404 30 I CB -0.232 37.762 38.000 -0.010 0.000 1.071 30 I HN 0.288 nan 8.210 nan 0.000 0.419 31 Q N 0.938 120.734 119.800 -0.007 0.000 2.119 31 Q HA -0.236 4.103 4.340 -0.000 0.000 0.201 31 Q C 1.554 177.551 176.000 -0.005 0.000 0.972 31 Q CA 1.627 57.428 55.803 -0.004 0.000 0.847 31 Q CB 0.100 28.836 28.738 -0.004 0.000 0.903 31 Q HN 0.420 nan 8.270 nan 0.000 0.433 32 D N 0.155 120.551 120.400 -0.007 0.000 2.218 32 D HA -0.112 4.527 4.640 -0.000 0.000 0.204 32 D C 1.371 177.667 176.300 -0.007 0.000 0.976 32 D CA 1.081 55.077 54.000 -0.008 0.000 0.853 32 D CB 0.129 40.923 40.800 -0.011 0.000 0.939 32 D HN 0.254 nan 8.370 nan 0.000 0.481 33 K N -0.299 120.097 120.400 -0.007 0.000 2.335 33 K HA 0.043 4.362 4.320 -0.000 0.000 0.195 33 K C 1.099 177.698 176.600 -0.001 0.000 1.058 33 K CA 0.470 56.754 56.287 -0.005 0.000 0.988 33 K CB 0.761 33.257 32.500 -0.006 0.000 0.880 33 K HN -0.066 nan 8.250 nan 0.000 0.513 34 E N -1.115 119.085 120.200 -0.001 0.000 2.541 34 E HA 0.104 4.453 4.350 -0.000 0.000 0.219 34 E C 0.766 177.367 176.600 0.002 0.000 0.922 34 E CA 0.516 56.917 56.400 0.002 0.000 1.095 34 E CB 1.418 31.120 29.700 0.004 0.000 1.112 34 E HN 0.342 nan 8.360 nan 0.000 0.516 35 G N 2.130 110.930 108.800 0.000 0.000 2.148 35 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 35 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 35 G C 0.228 175.129 174.900 0.001 0.000 0.981 35 G CA 0.250 45.350 45.100 0.001 0.000 0.670 35 G HN 0.170 nan 8.290 nan 0.000 0.528 36 I N 1.298 121.869 120.570 0.002 0.000 2.301 36 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 36 I C -1.884 174.234 176.117 0.002 0.000 1.046 36 I CA -3.148 58.154 61.300 0.003 0.000 1.282 36 I CB 0.314 38.316 38.000 0.004 0.000 1.409 36 I HN -0.157 nan 8.210 nan 0.000 0.484 37 P HA 0.072 nan 4.420 nan 0.000 0.266 37 P C -1.899 175.402 177.300 0.002 0.000 1.193 37 P CA -0.734 62.367 63.100 0.002 0.000 0.770 37 P CB 0.061 31.762 31.700 0.002 0.000 0.836 38 P HA -0.192 nan 4.420 nan 0.000 0.216 38 P C 1.008 178.310 177.300 0.003 0.000 1.150 38 P CA 1.502 64.602 63.100 0.001 0.000 0.837 38 P CB -0.257 31.443 31.700 0.001 0.000 0.786 39 D N -0.439 119.964 120.400 0.004 0.000 2.350 39 D HA -0.180 4.460 4.640 -0.000 0.000 0.216 39 D C 1.330 177.633 176.300 0.006 0.000 0.968 39 D CA 1.037 55.040 54.000 0.005 0.000 0.894 39 D CB -0.861 39.942 40.800 0.005 0.000 0.909 39 D HN 0.275 nan 8.370 nan 0.000 0.520 40 Q N -0.460 119.344 119.800 0.005 0.000 2.280 40 Q HA 0.147 4.487 4.340 -0.000 0.000 0.201 40 Q C -0.024 175.980 176.000 0.007 0.000 0.890 40 Q CA -0.024 55.783 55.803 0.006 0.000 0.947 40 Q CB 0.561 29.302 28.738 0.006 0.000 1.081 40 Q HN 0.407 nan 8.270 nan 0.000 0.502 41 Q N 0.895 120.700 119.800 0.007 0.000 2.316 41 Q HA 0.438 4.778 4.340 -0.000 0.000 0.264 41 Q C -0.833 175.173 176.000 0.009 0.000 0.987 41 Q CA -0.450 55.358 55.803 0.008 0.000 0.852 41 Q CB 2.252 30.992 28.738 0.005 0.000 1.287 41 Q HN 0.002 nan 8.270 nan 0.000 0.448 42 R N 3.281 123.789 120.500 0.013 0.000 2.387 42 R HA 0.506 4.846 4.340 -0.000 0.000 0.314 42 R C -1.426 174.885 176.300 0.018 0.000 0.958 42 R CA -0.402 55.705 56.100 0.013 0.000 0.846 42 R CB 0.784 31.093 30.300 0.014 0.000 1.147 42 R HN 0.596 nan 8.270 nan 0.000 0.447 43 L N 6.124 127.351 121.223 0.007 0.000 2.307 43 L HA 0.539 4.879 4.340 -0.000 0.000 0.284 43 L C -0.427 176.452 176.870 0.015 0.000 1.023 43 L CA -0.815 54.032 54.840 0.011 0.000 0.810 43 L CB 1.848 43.893 42.059 -0.023 0.000 1.231 43 L HN 0.587 nan 8.230 nan 0.000 0.423 44 I N 2.827 123.443 120.570 0.076 0.000 2.509 44 I HA 0.434 4.604 4.170 -0.000 0.000 0.293 44 I C -1.195 175.048 176.117 0.210 0.000 1.020 44 I CA -0.532 60.824 61.300 0.093 0.000 1.088 44 I CB 2.335 40.379 38.000 0.073 0.000 1.267 44 I HN 0.357 nan 8.210 nan 0.000 0.430 45 F N 5.438 125.369 119.950 -0.030 0.000 2.557 45 F HA 0.635 5.161 4.527 -0.000 0.000 0.316 45 F C 0.453 176.273 175.800 0.032 0.000 1.141 45 F CA -0.648 57.357 58.000 0.009 0.000 0.922 45 F CB 1.775 40.732 39.000 -0.072 0.000 1.194 45 F HN 0.646 nan 8.300 nan 0.000 0.443 46 A N 3.855 126.318 122.820 -0.594 0.000 2.745 46 A HA 0.144 4.464 4.320 -0.000 0.000 0.296 46 A C 1.707 179.186 177.584 -0.175 0.000 1.500 46 A CA 1.542 53.303 52.037 -0.461 0.000 0.766 46 A CB -2.172 16.482 19.000 -0.576 0.000 1.030 46 A HN 2.746 nan 8.150 nan 0.000 0.489 47 G N -1.851 106.882 108.800 -0.112 0.000 2.220 47 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.269 47 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.269 47 G C 0.218 175.106 174.900 -0.019 0.000 0.977 47 G CA 1.282 46.344 45.100 -0.064 0.000 0.634 47 G HN 1.150 nan 8.290 nan 0.000 0.539 48 K N 0.593 120.998 120.400 0.007 0.000 2.172 48 K HA 0.389 4.709 4.320 -0.000 0.000 0.276 48 K C 0.416 177.036 176.600 0.034 0.000 1.013 48 K CA -0.459 55.863 56.287 0.058 0.000 0.913 48 K CB 1.139 33.730 32.500 0.152 0.000 1.055 48 K HN 0.330 nan 8.250 nan 0.000 0.461 49 Q N 4.217 124.041 119.800 0.040 0.000 2.295 49 Q HA 0.150 4.490 4.340 -0.000 0.000 0.259 49 Q C -0.857 175.147 176.000 0.007 0.000 0.976 49 Q CA -0.350 55.465 55.803 0.020 0.000 0.923 49 Q CB 0.489 29.244 28.738 0.029 0.000 1.185 49 Q HN 0.472 nan 8.270 nan 0.000 0.410 50 L N 3.605 124.778 121.223 -0.084 0.000 2.397 50 L HA 0.279 4.619 4.340 -0.000 0.000 0.271 50 L C 0.136 177.003 176.870 -0.004 0.000 1.148 50 L CA -0.144 54.576 54.840 -0.200 0.000 0.825 50 L CB 0.817 42.655 42.059 -0.368 0.000 1.117 50 L HN 0.649 nan 8.230 nan 0.000 0.456 51 E N 1.204 121.483 120.200 0.131 0.000 2.191 51 E HA 0.078 4.428 4.350 -0.000 0.000 0.278 51 E C -0.217 176.446 176.600 0.105 0.000 0.972 51 E CA -0.733 55.745 56.400 0.130 0.000 0.804 51 E CB 1.626 31.425 29.700 0.165 0.000 1.110 51 E HN 0.489 nan 8.360 nan 0.000 0.394 52 D N 2.652 123.089 120.400 0.061 0.000 2.123 52 D HA -0.144 4.495 4.640 -0.000 0.000 0.196 52 D C 1.832 178.162 176.300 0.051 0.000 0.992 52 D CA 1.363 55.389 54.000 0.043 0.000 0.833 52 D CB -0.239 40.578 40.800 0.027 0.000 0.954 52 D HN 0.713 nan 8.370 nan 0.000 0.455 53 G N 0.321 109.155 108.800 0.056 0.000 2.484 53 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 53 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 53 G C 0.917 175.849 174.900 0.054 0.000 1.130 53 G CA 0.055 45.182 45.100 0.045 0.000 0.784 53 G HN 0.187 nan 8.290 nan 0.000 0.543 54 R N -0.482 120.075 120.500 0.095 0.000 2.577 54 R HA 0.480 4.820 4.340 -0.000 0.000 0.269 54 R C 0.087 176.457 176.300 0.116 0.000 1.084 54 R CA -0.246 55.916 56.100 0.103 0.000 1.163 54 R CB 0.684 31.075 30.300 0.152 0.000 1.100 54 R HN 0.092 nan 8.270 nan 0.000 0.547 55 T N -0.163 114.442 114.554 0.085 0.000 2.897 55 T HA 0.263 4.613 4.350 -0.000 0.000 0.278 55 T C 1.502 176.271 174.700 0.114 0.000 0.981 55 T CA -0.704 61.437 62.100 0.068 0.000 0.973 55 T CB 0.656 69.539 68.868 0.025 0.000 1.092 55 T HN 0.445 nan 8.240 nan 0.000 0.543 56 L N 1.491 122.743 121.223 0.049 0.000 2.275 56 L HA 0.010 4.350 4.340 -0.000 0.000 0.215 56 L C 2.785 179.674 176.870 0.032 0.000 1.119 56 L CA 1.219 56.071 54.840 0.020 0.000 0.790 56 L CB -0.501 41.522 42.059 -0.060 0.000 0.919 56 L HN 0.758 nan 8.230 nan 0.000 0.443 57 S N -1.759 113.955 115.700 0.024 0.000 2.446 57 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 57 S C 1.384 175.990 174.600 0.011 0.000 1.016 57 S CA 0.549 58.757 58.200 0.014 0.000 0.943 57 S CB -0.192 63.008 63.200 0.000 0.000 0.786 57 S HN 0.292 nan 8.310 nan 0.000 0.508 58 D N 0.472 120.867 120.400 -0.008 0.000 2.310 58 D HA 0.022 4.662 4.640 -0.000 0.000 0.212 58 D C 0.440 176.614 176.300 -0.210 0.000 0.965 58 D CA 0.886 54.818 54.000 -0.113 0.000 0.879 58 D CB -0.229 40.472 40.800 -0.165 0.000 0.921 58 D HN 0.579 nan 8.370 nan 0.000 0.510 59 Y N -0.472 119.844 120.300 0.026 0.000 2.531 59 Y HA 0.138 4.688 4.550 0.000 0.000 0.249 59 Y C 0.486 176.456 175.900 0.117 0.000 1.168 59 Y CA -0.477 57.673 58.100 0.084 0.000 1.226 59 Y CB 0.086 38.591 38.460 0.075 0.000 1.177 59 Y HN -0.215 nan 8.280 nan 0.000 0.527 60 N N 1.135 119.929 118.700 0.157 0.000 2.727 60 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 60 N C -0.976 174.604 175.510 0.115 0.000 1.048 60 N CA 0.325 53.452 53.050 0.129 0.000 0.714 60 N CB -1.299 37.280 38.487 0.153 0.000 0.959 60 N HN 0.358 nan 8.380 nan 0.000 0.544 61 I N 1.100 121.641 120.570 -0.048 0.000 2.363 61 I HA 0.060 4.230 4.170 -0.000 0.000 0.292 61 I C 0.879 176.925 176.117 -0.119 0.000 1.075 61 I CA -0.314 60.817 61.300 -0.282 0.000 1.333 61 I CB 0.631 38.319 38.000 -0.520 0.000 1.415 61 I HN 0.168 nan 8.210 nan 0.000 0.502 62 Q N 5.416 125.195 119.800 -0.034 0.000 2.171 62 Q HA 0.317 4.657 4.340 -0.000 0.000 0.217 62 Q C -0.085 175.906 176.000 -0.016 0.000 0.995 62 Q CA -0.843 54.960 55.803 0.000 0.000 0.979 62 Q CB 0.910 29.679 28.738 0.052 0.000 1.152 62 Q HN 0.423 nan 8.270 nan 0.000 0.525 63 K N 0.733 121.129 120.400 -0.008 0.000 2.448 63 K HA -0.087 4.233 4.320 -0.000 0.000 0.278 63 K C -0.345 176.274 176.600 0.031 0.000 1.009 63 K CA 0.635 56.910 56.287 -0.021 0.000 0.995 63 K CB 0.205 32.696 32.500 -0.015 0.000 0.917 63 K HN 0.564 nan 8.250 nan 0.000 0.481 64 E N 0.224 120.432 120.200 0.013 0.000 3.628 64 E HA -0.196 4.154 4.350 -0.000 0.000 0.309 64 E C -0.816 175.986 176.600 0.337 0.000 0.839 64 E CA 0.588 57.136 56.400 0.247 0.000 1.123 64 E CB -1.186 28.685 29.700 0.286 0.000 1.568 64 E HN 0.592 nan 8.360 nan 0.000 0.440 65 S N 0.441 116.245 115.700 0.174 0.000 2.585 65 S HA 0.256 4.726 4.470 -0.000 0.000 0.273 65 S C 0.246 175.001 174.600 0.258 0.000 1.339 65 S CA 0.055 58.379 58.200 0.207 0.000 1.028 65 S CB 1.332 64.568 63.200 0.059 0.000 0.906 65 S HN 0.139 nan 8.310 nan 0.000 0.528 66 T N 3.506 118.229 114.554 0.281 0.000 2.809 66 T HA 0.420 4.770 4.350 -0.000 0.000 0.296 66 T C -0.162 174.611 174.700 0.121 0.000 1.015 66 T CA -0.444 61.760 62.100 0.174 0.000 0.954 66 T CB 0.125 69.018 68.868 0.042 0.000 0.950 66 T HN 0.329 nan 8.240 nan 0.000 0.450 67 L N 3.288 124.534 121.223 0.040 0.000 2.421 67 L HA 0.491 4.831 4.340 -0.000 0.000 0.263 67 L C 0.478 177.278 176.870 -0.117 0.000 1.122 67 L CA -1.032 53.841 54.840 0.055 0.000 0.804 67 L CB 0.637 42.694 42.059 -0.003 0.000 1.150 67 L HN 0.516 nan 8.230 nan 0.000 0.457 68 H N 2.467 121.593 119.070 0.093 0.000 2.481 68 H HA 0.304 4.859 4.556 -0.000 0.000 0.333 68 H C -0.851 174.496 175.328 0.032 0.000 1.066 68 H CA -0.761 55.320 56.048 0.055 0.000 1.209 68 H CB 2.444 32.231 29.762 0.042 0.000 1.445 68 H HN 0.219 nan 8.280 nan 0.000 0.488 69 L N 4.709 126.001 121.223 0.115 0.000 2.264 69 L HA 0.326 4.665 4.340 -0.000 0.000 0.289 69 L C -0.935 175.977 176.870 0.070 0.000 1.044 69 L CA -0.350 54.532 54.840 0.069 0.000 0.807 69 L CB 0.896 42.979 42.059 0.039 0.000 1.192 69 L HN 0.296 nan 8.230 nan 0.000 0.425 70 V N 5.692 125.637 119.914 0.051 0.000 2.680 70 V HA 0.381 4.500 4.120 -0.000 0.000 0.309 70 V C -0.265 175.843 176.094 0.024 0.000 1.052 70 V CA -0.933 61.389 62.300 0.037 0.000 0.908 70 V CB 1.949 33.790 31.823 0.030 0.000 1.001 70 V HN 0.719 nan 8.190 nan 0.000 0.431 71 L N 4.915 126.149 121.223 0.019 0.000 2.490 71 L HA 0.314 4.654 4.340 -0.000 0.000 0.274 71 L C 0.393 177.270 176.870 0.011 0.000 1.201 71 L CA 0.681 55.529 54.840 0.014 0.000 0.869 71 L CB 0.224 42.290 42.059 0.012 0.000 1.123 71 L HN 0.718 nan 8.230 nan 0.000 0.484 72 R N 5.828 126.334 120.500 0.010 0.000 2.310 72 R HA 0.454 4.794 4.340 -0.000 0.000 0.316 72 R C -1.273 175.031 176.300 0.007 0.000 1.004 72 R CA -0.599 55.507 56.100 0.009 0.000 0.900 72 R CB 0.341 30.647 30.300 0.009 0.000 1.152 72 R HN 0.729 nan 8.270 nan 0.000 0.513 73 L N 3.407 124.634 121.223 0.007 0.000 2.439 73 L HA 0.440 4.780 4.340 -0.000 0.000 0.261 73 L C 1.135 178.008 176.870 0.006 0.000 1.153 73 L CA -0.740 54.103 54.840 0.006 0.000 0.808 73 L CB 0.692 42.754 42.059 0.005 0.000 1.126 73 L HN 0.494 nan 8.230 nan 0.000 0.460 74 R N 0.000 120.503 120.500 0.005 0.000 0.000 74 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 74 R CA 0.000 56.103 56.100 0.005 0.000 0.000 74 R CB 0.000 30.303 30.300 0.004 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000