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 3oj3_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 0.000 176.240 176.300 -0.100 0.000 0.000 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.000 1 M CB 0.000 32.553 32.600 -0.079 0.000 0.000 2 Q N 1.851 121.564 119.800 -0.146 0.000 2.340 2 Q HA 0.802 5.142 4.340 -0.000 0.000 0.276 2 Q C -2.057 173.719 176.000 -0.373 0.000 1.048 2 Q CA -0.839 54.840 55.803 -0.206 0.000 0.832 2 Q CB 3.018 31.656 28.738 -0.167 0.000 1.373 2 Q HN 0.885 nan 8.270 nan 0.000 0.409 3 I N -1.701 118.618 120.570 -0.417 0.000 3.239 3 I HA 0.707 4.876 4.170 -0.000 0.000 0.314 3 I C -1.396 174.368 176.117 -0.588 0.000 1.126 3 I CA -1.269 59.683 61.300 -0.580 0.000 0.973 3 I CB 1.810 39.630 38.000 -0.299 0.000 1.252 3 I HN 0.442 nan 8.210 nan 0.000 0.463 4 F N 1.962 121.893 119.950 -0.033 0.000 2.469 4 F HA 0.732 5.259 4.527 -0.000 0.000 0.332 4 F C -0.218 175.542 175.800 -0.068 0.000 1.103 4 F CA -1.101 56.872 58.000 -0.045 0.000 0.979 4 F CB 1.862 40.836 39.000 -0.044 0.000 1.137 4 F HN 0.094 nan 8.300 nan 0.000 0.463 5 V N 2.873 122.852 119.914 0.109 0.000 2.448 5 V HA 0.461 4.580 4.120 -0.000 0.000 0.295 5 V C -0.470 175.611 176.094 -0.022 0.000 1.025 5 V CA -1.064 61.243 62.300 0.013 0.000 0.859 5 V CB 1.776 33.602 31.823 0.005 0.000 0.988 5 V HN 0.667 nan 8.190 nan 0.000 0.431 6 K N 2.747 123.074 120.400 -0.122 0.000 2.502 6 K HA 0.528 4.848 4.320 -0.000 0.000 0.254 6 K C 0.226 176.814 176.600 -0.021 0.000 0.947 6 K CA -0.410 55.797 56.287 -0.133 0.000 0.834 6 K CB 1.836 34.137 32.500 -0.332 0.000 1.112 6 K HN 0.931 nan 8.250 nan 0.000 0.427 7 T N 0.169 114.744 114.554 0.035 0.000 2.726 7 T HA 0.154 4.504 4.350 -0.000 0.000 0.294 7 T C 1.456 176.232 174.700 0.126 0.000 1.013 7 T CA -0.469 61.676 62.100 0.075 0.000 0.996 7 T CB 0.459 69.353 68.868 0.044 0.000 1.016 7 T HN 0.495 nan 8.240 nan 0.000 0.529 8 L N 0.720 122.004 121.223 0.102 0.000 2.131 8 L HA 0.001 4.341 4.340 -0.000 0.000 0.206 8 L C 3.321 180.223 176.870 0.054 0.000 1.087 8 L CA 1.476 56.366 54.840 0.083 0.000 0.767 8 L CB -1.177 40.907 42.059 0.042 0.000 0.917 8 L HN 1.048 nan 8.230 nan 0.000 0.441 9 T N -2.614 111.964 114.554 0.040 0.000 2.685 9 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 9 T C 1.525 176.241 174.700 0.026 0.000 1.034 9 T CA 1.853 63.968 62.100 0.026 0.000 1.149 9 T CB -0.203 68.677 68.868 0.020 0.000 0.860 9 T HN 0.536 nan 8.240 nan 0.000 0.449 10 G N 0.952 109.772 108.800 0.034 0.000 3.134 10 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.195 10 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.195 10 G C 0.053 174.961 174.900 0.013 0.000 1.054 10 G CA 0.080 45.196 45.100 0.026 0.000 0.828 10 G HN 0.794 nan 8.290 nan 0.000 0.462 11 K N 2.174 122.581 120.400 0.012 0.000 2.477 11 K HA 0.265 4.585 4.320 -0.000 0.000 0.275 11 K C -0.434 176.167 176.600 0.001 0.000 1.054 11 K CA 1.063 57.353 56.287 0.005 0.000 1.135 11 K CB -0.025 32.480 32.500 0.009 0.000 0.854 11 K HN 0.194 nan 8.250 nan 0.000 0.484 12 T N 4.959 119.507 114.554 -0.009 0.000 2.925 12 T HA 0.569 4.918 4.350 -0.000 0.000 0.285 12 T C -0.259 174.451 174.700 0.017 0.000 1.021 12 T CA -0.609 61.485 62.100 -0.009 0.000 1.042 12 T CB 0.774 69.615 68.868 -0.046 0.000 1.037 12 T HN 0.515 nan 8.240 nan 0.000 0.481 13 I N 1.286 121.884 120.570 0.047 0.000 2.569 13 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 13 I C -0.058 176.128 176.117 0.114 0.000 1.088 13 I CA -0.573 60.762 61.300 0.058 0.000 1.047 13 I CB 2.497 40.517 38.000 0.034 0.000 1.237 13 I HN 0.480 nan 8.210 nan 0.000 0.421 14 T N 6.306 120.932 114.554 0.119 0.000 2.837 14 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 14 T C -0.619 174.100 174.700 0.031 0.000 0.984 14 T CA -0.279 61.901 62.100 0.133 0.000 1.049 14 T CB 0.810 69.782 68.868 0.174 0.000 0.947 14 T HN 0.103 nan 8.240 nan 0.000 0.472 15 L N 2.977 124.183 121.223 -0.028 0.000 2.362 15 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 15 L C -0.094 176.729 176.870 -0.079 0.000 1.002 15 L CA -0.738 54.073 54.840 -0.048 0.000 0.818 15 L CB 1.944 43.971 42.059 -0.054 0.000 1.298 15 L HN 0.543 nan 8.230 nan 0.000 0.420 16 E N 2.096 122.262 120.200 -0.057 0.000 2.146 16 E HA 0.616 4.965 4.350 -0.000 0.000 0.282 16 E C -1.123 175.441 176.600 -0.060 0.000 0.989 16 E CA -0.375 55.988 56.400 -0.062 0.000 0.799 16 E CB 0.974 30.649 29.700 -0.041 0.000 1.088 16 E HN 0.377 nan 8.360 nan 0.000 0.397 17 V N 0.803 120.672 119.914 -0.074 0.000 3.160 17 V HA 0.673 4.793 4.120 -0.000 0.000 0.310 17 V C -0.624 175.433 176.094 -0.061 0.000 1.181 17 V CA -1.020 61.241 62.300 -0.066 0.000 1.047 17 V CB 2.125 33.901 31.823 -0.079 0.000 1.068 17 V HN 0.501 nan 8.190 nan 0.000 0.441 18 E N 1.446 121.616 120.200 -0.050 0.000 2.221 18 E HA 0.474 4.823 4.350 -0.000 0.000 0.268 18 E C -2.303 174.269 176.600 -0.046 0.000 0.933 18 E CA -2.190 54.184 56.400 -0.044 0.000 0.809 18 E CB 2.175 31.855 29.700 -0.033 0.000 1.190 18 E HN 0.520 nan 8.360 nan 0.000 0.406 19 P HA -0.101 nan 4.420 nan 0.000 0.228 19 P C 1.061 178.342 177.300 -0.031 0.000 1.151 19 P CA 0.992 64.066 63.100 -0.043 0.000 0.770 19 P CB 0.264 31.941 31.700 -0.038 0.000 0.786 20 S N -2.673 113.011 115.700 -0.026 0.000 2.496 20 S HA -0.003 4.467 4.470 -0.000 0.000 0.224 20 S C 0.757 175.348 174.600 -0.015 0.000 0.996 20 S CA -0.003 58.185 58.200 -0.019 0.000 0.927 20 S CB -0.824 62.365 63.200 -0.018 0.000 0.774 20 S HN 0.010 nan 8.310 nan 0.000 0.524 21 D N 3.776 124.164 120.400 -0.021 0.000 2.458 21 D HA 0.206 4.845 4.640 -0.000 0.000 0.243 21 D C 0.708 177.004 176.300 -0.007 0.000 1.146 21 D CA 0.564 54.553 54.000 -0.017 0.000 0.877 21 D CB 1.179 41.962 40.800 -0.028 0.000 1.176 21 D HN 0.517 nan 8.370 nan 0.000 0.461 22 T N -0.758 113.796 114.554 0.000 0.000 2.788 22 T HA 0.153 4.503 4.350 -0.000 0.000 0.287 22 T C 1.768 176.476 174.700 0.013 0.000 1.007 22 T CA -0.886 61.222 62.100 0.015 0.000 1.005 22 T CB 0.769 69.646 68.868 0.014 0.000 1.012 22 T HN 0.126 nan 8.240 nan 0.000 0.530 23 I N 0.482 121.069 120.570 0.029 0.000 2.454 23 I HA -0.083 4.087 4.170 -0.000 0.000 0.254 23 I C 2.273 178.391 176.117 0.002 0.000 1.156 23 I CA 1.228 62.535 61.300 0.011 0.000 1.433 23 I CB -1.655 36.360 38.000 0.026 0.000 1.082 23 I HN 0.720 nan 8.210 nan 0.000 0.432 24 E N 0.814 121.019 120.200 0.008 0.000 2.072 24 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 24 E C 2.019 178.618 176.600 -0.002 0.000 0.982 24 E CA 0.683 57.085 56.400 0.004 0.000 0.803 24 E CB -0.229 29.475 29.700 0.007 0.000 0.755 24 E HN 0.402 nan 8.360 nan 0.000 0.453 25 N N 0.214 118.912 118.700 -0.004 0.000 2.137 25 N HA -0.167 4.572 4.740 -0.000 0.000 0.190 25 N C 1.713 177.215 175.510 -0.014 0.000 1.017 25 N CA 1.412 54.457 53.050 -0.009 0.000 0.859 25 N CB 0.034 38.514 38.487 -0.012 0.000 1.002 25 N HN 0.047 nan 8.380 nan 0.000 0.428 26 V N 1.388 121.291 119.914 -0.018 0.000 2.407 26 V HA -0.122 3.997 4.120 -0.000 0.000 0.245 26 V C 2.148 178.231 176.094 -0.019 0.000 1.041 26 V CA 1.277 63.562 62.300 -0.026 0.000 1.040 26 V CB -0.265 31.535 31.823 -0.038 0.000 0.671 26 V HN 0.223 nan 8.190 nan 0.000 0.455 27 K N 0.484 120.876 120.400 -0.013 0.000 2.152 27 K HA -0.138 4.181 4.320 -0.000 0.000 0.206 27 K C 2.254 178.850 176.600 -0.005 0.000 1.048 27 K CA 1.426 57.709 56.287 -0.008 0.000 0.933 27 K CB -0.360 32.138 32.500 -0.003 0.000 0.721 27 K HN 0.480 nan 8.250 nan 0.000 0.447 28 A N 1.930 124.746 122.820 -0.006 0.000 1.898 28 A HA -0.177 4.142 4.320 -0.000 0.000 0.216 28 A C 1.828 179.409 177.584 -0.006 0.000 1.181 28 A CA 1.387 53.421 52.037 -0.005 0.000 0.620 28 A CB -0.230 18.767 19.000 -0.005 0.000 0.819 28 A HN 0.181 nan 8.150 nan 0.000 0.442 29 K N -0.430 119.964 120.400 -0.010 0.000 2.147 29 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 29 K C 1.708 178.303 176.600 -0.008 0.000 1.049 29 K CA 1.383 57.663 56.287 -0.011 0.000 0.936 29 K CB -0.318 32.172 32.500 -0.018 0.000 0.722 29 K HN 0.561 nan 8.250 nan 0.000 0.446 30 I N 0.851 121.417 120.570 -0.007 0.000 2.406 30 I HA -0.223 3.947 4.170 -0.000 0.000 0.249 30 I C 2.733 178.850 176.117 -0.000 0.000 1.122 30 I CA 0.875 62.174 61.300 -0.003 0.000 1.431 30 I CB -0.210 37.789 38.000 -0.002 0.000 1.087 30 I HN 0.223 nan 8.210 nan 0.000 0.424 31 Q N 1.137 120.936 119.800 -0.001 0.000 2.181 31 Q HA -0.243 4.097 4.340 -0.000 0.000 0.205 31 Q C 1.498 177.498 176.000 0.001 0.000 0.980 31 Q CA 1.835 57.638 55.803 0.001 0.000 0.862 31 Q CB 0.130 28.869 28.738 0.000 0.000 0.905 31 Q HN 0.441 nan 8.270 nan 0.000 0.429 32 D N 0.507 120.906 120.400 -0.001 0.000 2.077 32 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 32 D C 1.506 177.806 176.300 0.001 0.000 0.986 32 D CA 1.312 55.312 54.000 -0.000 0.000 0.829 32 D CB -0.088 40.711 40.800 -0.002 0.000 0.983 32 D HN 0.260 nan 8.370 nan 0.000 0.453 33 K N 0.187 120.587 120.400 0.001 0.000 2.439 33 K HA -0.018 4.301 4.320 -0.000 0.000 0.197 33 K C 0.658 177.261 176.600 0.005 0.000 1.041 33 K CA 0.776 57.065 56.287 0.003 0.000 0.970 33 K CB 0.353 32.855 32.500 0.004 0.000 0.773 33 K HN 0.134 nan 8.250 nan 0.000 0.479 34 E N -1.040 119.163 120.200 0.004 0.000 2.744 34 E HA 0.063 4.413 4.350 -0.000 0.000 0.210 34 E C 0.436 177.039 176.600 0.005 0.000 0.950 34 E CA 0.264 56.667 56.400 0.005 0.000 1.282 34 E CB 1.256 30.960 29.700 0.007 0.000 1.123 34 E HN 0.317 nan 8.360 nan 0.000 0.544 35 G N 2.397 111.199 108.800 0.004 0.000 2.233 35 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.270 35 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.270 35 G C 0.401 175.303 174.900 0.004 0.000 1.011 35 G CA 0.762 45.864 45.100 0.003 0.000 0.762 35 G HN 0.292 nan 8.290 nan 0.000 0.511 36 I N 0.840 121.413 120.570 0.005 0.000 2.365 36 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 36 I C -2.002 174.118 176.117 0.004 0.000 1.004 36 I CA -2.574 58.730 61.300 0.005 0.000 1.311 36 I CB 1.456 39.460 38.000 0.007 0.000 1.401 36 I HN -0.166 nan 8.210 nan 0.000 0.491 37 P HA 0.149 nan 4.420 nan 0.000 0.271 37 P C -2.162 175.141 177.300 0.005 0.000 1.226 37 P CA -1.340 61.763 63.100 0.004 0.000 0.765 37 P CB 0.245 31.948 31.700 0.004 0.000 0.835 38 P HA -0.175 nan 4.420 nan 0.000 0.226 38 P C 0.805 178.108 177.300 0.006 0.000 1.146 38 P CA 1.288 64.391 63.100 0.004 0.000 0.773 38 P CB -0.121 31.580 31.700 0.003 0.000 0.772 39 D N -1.152 119.252 120.400 0.006 0.000 2.323 39 D HA -0.118 4.522 4.640 -0.000 0.000 0.209 39 D C 1.553 177.858 176.300 0.007 0.000 0.973 39 D CA 0.881 54.885 54.000 0.007 0.000 0.874 39 D CB -0.755 40.049 40.800 0.006 0.000 0.930 39 D HN 0.222 nan 8.370 nan 0.000 0.521 40 Q N -0.301 119.503 119.800 0.007 0.000 2.402 40 Q HA 0.093 4.433 4.340 -0.000 0.000 0.206 40 Q C 0.294 176.300 176.000 0.010 0.000 0.919 40 Q CA 0.158 55.966 55.803 0.008 0.000 0.923 40 Q CB 0.414 29.157 28.738 0.008 0.000 1.048 40 Q HN 0.409 nan 8.270 nan 0.000 0.515 41 Q N 1.222 121.028 119.800 0.009 0.000 2.286 41 Q HA 0.247 4.587 4.340 -0.000 0.000 0.257 41 Q C -0.502 175.504 176.000 0.010 0.000 0.941 41 Q CA 0.067 55.877 55.803 0.010 0.000 0.912 41 Q CB 0.850 29.593 28.738 0.007 0.000 1.192 41 Q HN -0.115 nan 8.270 nan 0.000 0.410 42 R N 2.988 123.497 120.500 0.014 0.000 2.388 42 R HA 0.419 4.758 4.340 -0.000 0.000 0.314 42 R C -0.824 175.487 176.300 0.018 0.000 0.959 42 R CA -0.475 55.633 56.100 0.013 0.000 0.851 42 R CB 0.825 31.134 30.300 0.015 0.000 1.168 42 R HN 0.591 nan 8.270 nan 0.000 0.472 43 L N 4.453 125.680 121.223 0.006 0.000 2.350 43 L HA 0.562 4.902 4.340 -0.000 0.000 0.275 43 L C 0.235 177.112 176.870 0.011 0.000 1.099 43 L CA -0.472 54.373 54.840 0.007 0.000 0.808 43 L CB 0.907 42.951 42.059 -0.025 0.000 1.149 43 L HN 0.405 nan 8.230 nan 0.000 0.442 44 I N 2.774 123.380 120.570 0.060 0.000 2.533 44 I HA 0.332 4.501 4.170 -0.000 0.000 0.290 44 I C -1.191 175.026 176.117 0.165 0.000 1.056 44 I CA -0.424 60.922 61.300 0.077 0.000 1.057 44 I CB 2.354 40.397 38.000 0.072 0.000 1.240 44 I HN 0.335 nan 8.210 nan 0.000 0.423 45 F N 6.174 126.092 119.950 -0.053 0.000 2.507 45 F HA 0.676 5.203 4.527 -0.000 0.000 0.328 45 F C 0.662 176.465 175.800 0.004 0.000 1.136 45 F CA -0.838 57.145 58.000 -0.029 0.000 0.930 45 F CB 1.642 40.580 39.000 -0.103 0.000 1.166 45 F HN 0.677 nan 8.300 nan 0.000 0.436 46 A N 4.291 126.732 122.820 -0.632 0.000 2.511 46 A HA 0.133 4.453 4.320 -0.000 0.000 0.297 46 A C 1.690 179.130 177.584 -0.240 0.000 1.476 46 A CA 1.590 53.308 52.037 -0.532 0.000 0.757 46 A CB -2.078 16.422 19.000 -0.833 0.000 1.072 46 A HN 2.691 nan 8.150 nan 0.000 0.413 47 G N -1.483 107.240 108.800 -0.129 0.000 2.212 47 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.266 47 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.266 47 G C 0.228 175.109 174.900 -0.031 0.000 0.978 47 G CA 1.452 46.509 45.100 -0.071 0.000 0.632 47 G HN 1.434 nan 8.290 nan 0.000 0.537 48 K N 0.677 121.067 120.400 -0.016 0.000 2.159 48 K HA 0.498 4.817 4.320 -0.000 0.000 0.266 48 K C 0.204 176.816 176.600 0.020 0.000 0.975 48 K CA -0.644 55.662 56.287 0.032 0.000 0.865 48 K CB 0.821 33.378 32.500 0.096 0.000 1.087 48 K HN 0.241 nan 8.250 nan 0.000 0.446 49 Q N 4.739 124.552 119.800 0.021 0.000 2.286 49 Q HA 0.184 4.524 4.340 -0.000 0.000 0.257 49 Q C -0.775 175.204 176.000 -0.034 0.000 0.941 49 Q CA -0.503 55.300 55.803 -0.001 0.000 0.912 49 Q CB 0.741 29.487 28.738 0.014 0.000 1.192 49 Q HN 0.567 nan 8.270 nan 0.000 0.410 50 L N 3.841 124.987 121.223 -0.127 0.000 2.360 50 L HA 0.209 4.549 4.340 -0.000 0.000 0.276 50 L C 0.448 177.307 176.870 -0.018 0.000 1.121 50 L CA 0.100 54.784 54.840 -0.259 0.000 0.845 50 L CB 0.527 42.368 42.059 -0.363 0.000 1.143 50 L HN 0.697 nan 8.230 nan 0.000 0.452 51 E N 3.050 123.342 120.200 0.152 0.000 2.249 51 E HA 0.099 4.448 4.350 -0.000 0.000 0.280 51 E C -0.833 175.845 176.600 0.128 0.000 1.016 51 E CA -0.932 55.556 56.400 0.148 0.000 0.830 51 E CB 1.141 30.948 29.700 0.179 0.000 1.081 51 E HN 0.443 nan 8.360 nan 0.000 0.395 52 D N 2.519 122.964 120.400 0.074 0.000 2.443 52 D HA 0.160 4.799 4.640 -0.000 0.000 0.239 52 D C 0.935 177.269 176.300 0.057 0.000 1.136 52 D CA 1.631 55.665 54.000 0.056 0.000 0.879 52 D CB 1.136 41.957 40.800 0.035 0.000 1.195 52 D HN 0.817 nan 8.370 nan 0.000 0.443 53 G N 1.979 110.808 108.800 0.049 0.000 2.195 53 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 53 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 53 G C 0.468 175.391 174.900 0.038 0.000 0.984 53 G CA -0.160 44.961 45.100 0.035 0.000 0.633 53 G HN 0.502 nan 8.290 nan 0.000 0.525 54 R N 0.517 121.061 120.500 0.073 0.000 2.674 54 R HA 0.683 5.022 4.340 -0.000 0.000 0.266 54 R C 0.554 176.913 176.300 0.098 0.000 1.016 54 R CA 0.132 56.272 56.100 0.067 0.000 1.062 54 R CB 1.099 31.445 30.300 0.077 0.000 1.142 54 R HN 0.390 nan 8.270 nan 0.000 0.517 55 T N -2.444 112.148 114.554 0.062 0.000 2.937 55 T HA 0.316 4.666 4.350 -0.000 0.000 0.283 55 T C 1.605 176.375 174.700 0.117 0.000 1.012 55 T CA -0.922 61.215 62.100 0.061 0.000 0.997 55 T CB 0.761 69.635 68.868 0.011 0.000 1.136 55 T HN 0.425 nan 8.240 nan 0.000 0.551 56 L N 0.965 122.218 121.223 0.050 0.000 2.012 56 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 56 L C 3.203 180.084 176.870 0.019 0.000 1.073 56 L CA 1.866 56.714 54.840 0.014 0.000 0.748 56 L CB -0.925 41.092 42.059 -0.070 0.000 0.891 56 L HN 0.948 nan 8.230 nan 0.000 0.431 57 S N -1.020 114.677 115.700 -0.006 0.000 2.399 57 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 57 S C 1.496 176.081 174.600 -0.025 0.000 1.022 57 S CA 1.310 59.500 58.200 -0.017 0.000 0.983 57 S CB -0.496 62.690 63.200 -0.024 0.000 0.803 57 S HN 0.367 nan 8.310 nan 0.000 0.480 58 D N 0.415 120.780 120.400 -0.058 0.000 2.311 58 D HA -0.044 4.596 4.640 -0.000 0.000 0.212 58 D C 0.676 176.801 176.300 -0.292 0.000 0.972 58 D CA 1.014 54.899 54.000 -0.191 0.000 0.887 58 D CB -0.246 40.380 40.800 -0.289 0.000 0.915 58 D HN 0.623 nan 8.370 nan 0.000 0.497 59 Y N -0.296 119.992 120.300 -0.020 0.000 2.481 59 Y HA 0.177 4.727 4.550 -0.001 0.000 0.247 59 Y C 0.632 176.546 175.900 0.024 0.000 1.151 59 Y CA -0.396 57.713 58.100 0.015 0.000 1.238 59 Y CB -0.047 38.395 38.460 -0.030 0.000 1.179 59 Y HN -0.105 nan 8.280 nan 0.000 0.524 60 N N 1.207 119.961 118.700 0.091 0.000 2.740 60 N HA -0.220 4.519 4.740 -0.000 0.000 0.248 60 N C -0.891 174.628 175.510 0.014 0.000 1.062 60 N CA -0.065 53.024 53.050 0.065 0.000 0.704 60 N CB -0.954 37.600 38.487 0.111 0.000 0.968 60 N HN 0.256 nan 8.380 nan 0.000 0.547 61 I N 1.848 122.319 120.570 -0.164 0.000 2.352 61 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 61 I C 0.725 176.734 176.117 -0.179 0.000 1.036 61 I CA 0.003 61.068 61.300 -0.392 0.000 1.336 61 I CB 1.254 38.868 38.000 -0.643 0.000 1.407 61 I HN 0.203 nan 8.210 nan 0.000 0.497 62 Q N 5.138 124.879 119.800 -0.099 0.000 2.486 62 Q HA 0.395 4.735 4.340 -0.000 0.000 0.274 62 Q C -0.528 175.425 176.000 -0.078 0.000 1.076 62 Q CA -1.186 54.581 55.803 -0.060 0.000 0.872 62 Q CB 1.448 30.181 28.738 -0.007 0.000 1.383 62 Q HN 0.486 nan 8.270 nan 0.000 0.478 63 K N 0.583 120.940 120.400 -0.071 0.000 2.527 63 K HA -0.087 4.233 4.320 -0.000 0.000 0.278 63 K C -0.591 175.946 176.600 -0.105 0.000 0.981 63 K CA 0.509 56.732 56.287 -0.106 0.000 1.009 63 K CB 0.336 32.790 32.500 -0.076 0.000 0.895 63 K HN 0.679 nan 8.250 nan 0.000 0.493 64 E N -0.478 119.576 120.200 -0.243 0.000 3.801 64 E HA -0.193 4.157 4.350 -0.000 0.000 0.319 64 E C -0.698 175.874 176.600 -0.046 0.000 0.784 64 E CA 0.788 57.035 56.400 -0.254 0.000 1.183 64 E CB -1.331 28.407 29.700 0.063 0.000 1.601 64 E HN 0.743 nan 8.360 nan 0.000 0.441 65 S N 0.374 116.037 115.700 -0.061 0.000 2.589 65 S HA 0.260 4.730 4.470 -0.000 0.000 0.265 65 S C 0.280 174.969 174.600 0.148 0.000 1.342 65 S CA 0.163 58.426 58.200 0.106 0.000 1.005 65 S CB 1.155 64.387 63.200 0.053 0.000 0.909 65 S HN 0.171 nan 8.310 nan 0.000 0.555 66 T N 2.850 117.571 114.554 0.278 0.000 2.809 66 T HA 0.503 4.853 4.350 -0.000 0.000 0.284 66 T C -0.491 174.339 174.700 0.217 0.000 0.992 66 T CA -0.495 61.739 62.100 0.223 0.000 0.957 66 T CB 0.358 69.330 68.868 0.174 0.000 0.942 66 T HN 0.327 nan 8.240 nan 0.000 0.439 67 L N 2.786 124.069 121.223 0.099 0.000 2.334 67 L HA 0.604 4.944 4.340 -0.000 0.000 0.272 67 L C -0.180 176.659 176.870 -0.051 0.000 1.020 67 L CA -1.125 53.779 54.840 0.108 0.000 0.812 67 L CB 1.120 43.210 42.059 0.052 0.000 1.264 67 L HN 0.631 nan 8.230 nan 0.000 0.439 68 H N 1.090 120.205 119.070 0.075 0.000 2.472 68 H HA 0.476 5.031 4.556 -0.000 0.000 0.338 68 H C -0.891 174.455 175.328 0.030 0.000 1.133 68 H CA -0.506 55.570 56.048 0.046 0.000 1.216 68 H CB 2.045 31.826 29.762 0.031 0.000 1.497 68 H HN 0.252 nan 8.280 nan 0.000 0.500 69 L N 4.270 125.569 121.223 0.126 0.000 2.265 69 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 69 L C -1.193 175.724 176.870 0.078 0.000 1.033 69 L CA -0.353 54.532 54.840 0.076 0.000 0.814 69 L CB 0.548 42.633 42.059 0.042 0.000 1.203 69 L HN 0.412 nan 8.230 nan 0.000 0.423 70 V N 5.608 125.556 119.914 0.057 0.000 2.881 70 V HA 0.606 4.726 4.120 -0.000 0.000 0.316 70 V C -0.400 175.710 176.094 0.026 0.000 1.070 70 V CA -0.723 61.600 62.300 0.039 0.000 0.976 70 V CB 1.938 33.779 31.823 0.029 0.000 1.038 70 V HN 0.579 nan 8.190 nan 0.000 0.446 71 L N 2.536 123.771 121.223 0.020 0.000 2.388 71 L HA 0.661 5.001 4.340 -0.000 0.000 0.264 71 L C -0.183 176.694 176.870 0.012 0.000 0.998 71 L CA -0.324 54.525 54.840 0.015 0.000 0.817 71 L CB 1.823 43.891 42.059 0.015 0.000 1.338 71 L HN 0.571 nan 8.230 nan 0.000 0.414 72 R N 1.501 122.007 120.500 0.010 0.000 2.758 72 R HA 0.968 5.307 4.340 -0.000 0.000 0.265 72 R C -1.437 174.867 176.300 0.007 0.000 1.016 72 R CA -0.471 55.633 56.100 0.008 0.000 1.040 72 R CB 1.192 31.497 30.300 0.008 0.000 1.152 72 R HN 0.654 nan 8.270 nan 0.000 0.503 73 L N 0.000 121.227 121.223 0.006 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 73 L CA 0.000 54.843 54.840 0.005 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502