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 3i3t_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV 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 -0.116 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.000 1 M CB 0.000 32.553 32.600 -0.079 0.000 0.000 2 Q N 3.774 123.480 119.800 -0.156 0.000 2.333 2 Q HA 0.836 5.176 4.340 -0.000 0.000 0.265 2 Q C -1.001 174.752 176.000 -0.412 0.000 0.989 2 Q CA -0.806 54.834 55.803 -0.272 0.000 0.842 2 Q CB 2.085 30.650 28.738 -0.288 0.000 1.262 2 Q HN 0.758 nan 8.270 nan 0.000 0.451 3 I N -1.622 118.690 120.570 -0.430 0.000 3.023 3 I HA 0.716 4.886 4.170 -0.000 0.000 0.312 3 I C -1.229 174.543 176.117 -0.575 0.000 1.056 3 I CA -1.400 59.646 61.300 -0.424 0.000 1.033 3 I CB 1.482 39.361 38.000 -0.202 0.000 1.233 3 I HN 0.399 nan 8.210 nan 0.000 0.462 4 F N 2.128 122.057 119.950 -0.035 0.000 2.508 4 F HA 0.688 5.214 4.527 -0.000 0.000 0.325 4 F C -0.276 175.485 175.800 -0.065 0.000 1.090 4 F CA -0.902 57.073 58.000 -0.043 0.000 0.945 4 F CB 2.165 41.142 39.000 -0.039 0.000 1.156 4 F HN 0.103 nan 8.300 nan 0.000 0.463 5 V N 2.670 122.662 119.914 0.129 0.000 2.444 5 V HA 0.329 4.449 4.120 -0.000 0.000 0.294 5 V C -0.352 175.755 176.094 0.022 0.000 1.022 5 V CA -1.219 61.102 62.300 0.035 0.000 0.850 5 V CB 1.643 33.477 31.823 0.018 0.000 0.992 5 V HN 0.611 nan 8.190 nan 0.000 0.426 6 K N 3.351 123.725 120.400 -0.044 0.000 2.276 6 K HA 0.488 4.807 4.320 -0.000 0.000 0.285 6 K C 0.482 177.098 176.600 0.028 0.000 1.062 6 K CA -0.229 56.048 56.287 -0.016 0.000 0.918 6 K CB 0.933 33.410 32.500 -0.039 0.000 1.055 6 K HN 0.936 nan 8.250 nan 0.000 0.477 7 T N 0.456 115.029 114.554 0.032 0.000 2.880 7 T HA 0.158 4.508 4.350 -0.000 0.000 0.279 7 T C 1.334 176.056 174.700 0.037 0.000 0.990 7 T CA -0.907 61.213 62.100 0.034 0.000 0.938 7 T CB 0.478 69.361 68.868 0.026 0.000 1.206 7 T HN 0.292 nan 8.240 nan 0.000 0.573 8 L N 1.320 122.561 121.223 0.030 0.000 2.089 8 L HA -0.059 4.280 4.340 -0.000 0.000 0.213 8 L C 2.918 179.802 176.870 0.023 0.000 1.079 8 L CA 2.599 57.455 54.840 0.027 0.000 0.758 8 L CB -1.543 40.528 42.059 0.020 0.000 0.891 8 L HN 1.076 nan 8.230 nan 0.000 0.433 9 T N -4.738 109.828 114.554 0.020 0.000 3.107 9 T HA 0.390 4.740 4.350 -0.000 0.000 0.249 9 T C 1.443 176.153 174.700 0.017 0.000 1.096 9 T CA 0.522 62.632 62.100 0.016 0.000 1.012 9 T CB 0.302 69.177 68.868 0.013 0.000 0.977 9 T HN 0.458 nan 8.240 nan 0.000 0.527 10 G N 1.218 110.032 108.800 0.024 0.000 2.213 10 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.236 10 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.236 10 G C 0.030 174.939 174.900 0.015 0.000 0.991 10 G CA 0.029 45.144 45.100 0.024 0.000 0.629 10 G HN 0.820 nan 8.290 nan 0.000 0.517 11 K N 1.808 122.216 120.400 0.013 0.000 2.401 11 K HA 0.475 4.795 4.320 -0.000 0.000 0.278 11 K C 0.147 176.756 176.600 0.014 0.000 1.018 11 K CA 0.593 56.886 56.287 0.010 0.000 0.981 11 K CB 0.278 32.786 32.500 0.013 0.000 0.933 11 K HN 0.115 nan 8.250 nan 0.000 0.477 12 T N 5.368 119.927 114.554 0.008 0.000 2.806 12 T HA 0.350 4.700 4.350 -0.000 0.000 0.290 12 T C 0.173 174.919 174.700 0.076 0.000 0.966 12 T CA -0.698 61.419 62.100 0.027 0.000 1.060 12 T CB 0.236 69.087 68.868 -0.029 0.000 0.927 12 T HN 0.575 nan 8.240 nan 0.000 0.485 13 I N -0.291 120.340 120.570 0.102 0.000 2.607 13 I HA 0.684 4.854 4.170 -0.000 0.000 0.305 13 I C -0.323 175.900 176.117 0.177 0.000 0.995 13 I CA -0.806 60.559 61.300 0.109 0.000 1.148 13 I CB 1.734 39.765 38.000 0.053 0.000 1.323 13 I HN 0.333 nan 8.210 nan 0.000 0.461 14 T N 6.191 120.816 114.554 0.118 0.000 2.795 14 T HA 0.669 5.019 4.350 -0.000 0.000 0.282 14 T C -0.189 174.471 174.700 -0.067 0.000 0.980 14 T CA -0.413 61.685 62.100 -0.003 0.000 1.012 14 T CB 1.126 70.007 68.868 0.022 0.000 0.936 14 T HN 0.401 nan 8.240 nan 0.000 0.457 15 L N 1.963 123.101 121.223 -0.142 0.000 2.333 15 L HA 0.723 5.063 4.340 -0.000 0.000 0.263 15 L C -0.243 176.544 176.870 -0.139 0.000 1.014 15 L CA -1.234 53.541 54.840 -0.108 0.000 0.820 15 L CB 1.920 43.928 42.059 -0.085 0.000 1.352 15 L HN 0.422 nan 8.230 nan 0.000 0.421 16 E N 1.549 121.692 120.200 -0.096 0.000 2.114 16 E HA 0.554 4.904 4.350 -0.000 0.000 0.266 16 E C -1.251 175.304 176.600 -0.075 0.000 0.896 16 E CA -0.498 55.849 56.400 -0.089 0.000 0.750 16 E CB 1.432 31.093 29.700 -0.065 0.000 1.121 16 E HN 0.413 nan 8.360 nan 0.000 0.413 17 V N 0.890 120.754 119.914 -0.082 0.000 3.102 17 V HA 0.728 4.847 4.120 -0.000 0.000 0.312 17 V C -0.660 175.398 176.094 -0.060 0.000 1.135 17 V CA -1.029 61.230 62.300 -0.068 0.000 1.022 17 V CB 2.144 33.920 31.823 -0.078 0.000 1.056 17 V HN 0.441 nan 8.190 nan 0.000 0.436 18 E N 1.585 121.757 120.200 -0.048 0.000 2.221 18 E HA 0.482 4.832 4.350 -0.000 0.000 0.268 18 E C -2.394 174.181 176.600 -0.041 0.000 0.933 18 E CA -2.633 53.742 56.400 -0.041 0.000 0.809 18 E CB 1.567 31.248 29.700 -0.031 0.000 1.190 18 E HN 0.454 nan 8.360 nan 0.000 0.406 19 P HA -0.029 nan 4.420 nan 0.000 0.229 19 P C 0.473 177.754 177.300 -0.030 0.000 1.150 19 P CA 1.093 64.171 63.100 -0.037 0.000 0.765 19 P CB 0.364 32.046 31.700 -0.031 0.000 0.783 20 S N -2.092 113.592 115.700 -0.027 0.000 2.559 20 S HA 0.075 4.545 4.470 -0.000 0.000 0.226 20 S C 0.406 174.995 174.600 -0.018 0.000 1.000 20 S CA -0.226 57.961 58.200 -0.022 0.000 0.948 20 S CB -0.248 62.940 63.200 -0.020 0.000 0.870 20 S HN 0.147 nan 8.310 nan 0.000 0.497 21 D N 4.035 124.422 120.400 -0.022 0.000 2.533 21 D HA 0.061 4.701 4.640 -0.000 0.000 0.236 21 D C 0.922 177.217 176.300 -0.009 0.000 1.137 21 D CA 0.631 54.620 54.000 -0.018 0.000 0.867 21 D CB 0.839 41.622 40.800 -0.027 0.000 1.170 21 D HN 0.344 nan 8.370 nan 0.000 0.474 22 T N -0.209 114.343 114.554 -0.003 0.000 2.698 22 T HA 0.135 4.485 4.350 -0.000 0.000 0.295 22 T C 1.677 176.385 174.700 0.013 0.000 1.007 22 T CA -0.522 61.584 62.100 0.010 0.000 0.980 22 T CB 0.530 69.404 68.868 0.009 0.000 1.036 22 T HN 0.194 nan 8.240 nan 0.000 0.526 23 I N 0.714 121.301 120.570 0.028 0.000 2.584 23 I HA 0.041 4.211 4.170 -0.000 0.000 0.255 23 I C 2.464 178.586 176.117 0.008 0.000 1.145 23 I CA 0.826 62.138 61.300 0.020 0.000 1.462 23 I CB -0.594 37.429 38.000 0.039 0.000 1.102 23 I HN 0.681 nan 8.210 nan 0.000 0.433 24 E N 0.578 120.785 120.200 0.011 0.000 2.118 24 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 24 E C 1.824 178.423 176.600 -0.001 0.000 0.992 24 E CA 1.548 57.951 56.400 0.006 0.000 0.804 24 E CB -0.539 29.165 29.700 0.007 0.000 0.741 24 E HN 0.513 nan 8.360 nan 0.000 0.458 25 N N -0.237 118.461 118.700 -0.003 0.000 2.069 25 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 25 N C 1.650 177.151 175.510 -0.015 0.000 1.031 25 N CA 1.467 54.511 53.050 -0.010 0.000 0.852 25 N CB 0.023 38.503 38.487 -0.012 0.000 1.018 25 N HN -0.045 nan 8.380 nan 0.000 0.423 26 V N 1.443 121.346 119.914 -0.018 0.000 2.287 26 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 26 V C 1.960 178.043 176.094 -0.018 0.000 1.053 26 V CA 1.662 63.947 62.300 -0.026 0.000 1.027 26 V CB -0.477 31.325 31.823 -0.034 0.000 0.646 26 V HN 0.315 nan 8.190 nan 0.000 0.447 27 K N 0.481 120.874 120.400 -0.011 0.000 2.103 27 K HA -0.148 4.171 4.320 -0.000 0.000 0.207 27 K C 2.336 178.933 176.600 -0.005 0.000 1.048 27 K CA 1.471 57.755 56.287 -0.006 0.000 0.930 27 K CB -0.496 32.003 32.500 -0.001 0.000 0.716 27 K HN 0.480 nan 8.250 nan 0.000 0.444 28 A N 2.401 125.217 122.820 -0.006 0.000 1.908 28 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 28 A C 1.907 179.486 177.584 -0.008 0.000 1.181 28 A CA 1.609 53.643 52.037 -0.006 0.000 0.627 28 A CB -0.295 18.701 19.000 -0.006 0.000 0.818 28 A HN 0.182 nan 8.150 nan 0.000 0.445 29 K N -0.409 119.983 120.400 -0.012 0.000 2.097 29 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 29 K C 1.835 178.429 176.600 -0.010 0.000 1.049 29 K CA 1.439 57.717 56.287 -0.014 0.000 0.933 29 K CB -0.437 32.049 32.500 -0.023 0.000 0.717 29 K HN 0.607 nan 8.250 nan 0.000 0.442 30 I N 1.434 121.999 120.570 -0.008 0.000 2.353 30 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 30 I C 2.937 179.055 176.117 0.000 0.000 1.119 30 I CA 0.965 62.264 61.300 -0.003 0.000 1.417 30 I CB -0.316 37.684 38.000 -0.001 0.000 1.078 30 I HN 0.216 nan 8.210 nan 0.000 0.421 31 Q N 1.497 121.297 119.800 -0.000 0.000 1.985 31 Q HA -0.290 4.050 4.340 -0.000 0.000 0.207 31 Q C 1.770 177.770 176.000 0.000 0.000 0.996 31 Q CA 2.493 58.296 55.803 0.001 0.000 0.851 31 Q CB -0.087 28.651 28.738 0.000 0.000 0.921 31 Q HN 0.435 nan 8.270 nan 0.000 0.418 32 D N 0.074 120.473 120.400 -0.002 0.000 2.149 32 D HA -0.211 4.428 4.640 -0.000 0.000 0.194 32 D C 1.708 178.008 176.300 -0.001 0.000 1.001 32 D CA 1.630 55.629 54.000 -0.002 0.000 0.849 32 D CB -0.143 40.654 40.800 -0.004 0.000 0.939 32 D HN 0.298 nan 8.370 nan 0.000 0.449 33 K N -0.413 119.987 120.400 -0.000 0.000 2.211 33 K HA -0.041 4.279 4.320 -0.000 0.000 0.201 33 K C 1.689 178.292 176.600 0.005 0.000 1.052 33 K CA 0.642 56.930 56.287 0.002 0.000 0.973 33 K CB 0.458 32.959 32.500 0.002 0.000 0.766 33 K HN -0.166 nan 8.250 nan 0.000 0.466 34 E N -1.798 118.406 120.200 0.005 0.000 2.421 34 E HA 0.184 4.534 4.350 -0.000 0.000 0.209 34 E C 0.380 176.984 176.600 0.007 0.000 0.871 34 E CA 0.768 57.172 56.400 0.007 0.000 1.064 34 E CB 1.436 31.142 29.700 0.009 0.000 1.075 34 E HN 0.296 nan 8.360 nan 0.000 0.513 35 G N 0.693 109.496 108.800 0.005 0.000 2.144 35 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 35 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 35 G C 0.031 174.934 174.900 0.005 0.000 0.988 35 G CA 0.157 45.259 45.100 0.005 0.000 0.659 35 G HN 0.173 nan 8.290 nan 0.000 0.522 36 I N 1.541 122.115 120.570 0.006 0.000 2.339 36 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 36 I C -2.147 173.974 176.117 0.005 0.000 0.994 36 I CA -2.542 58.761 61.300 0.006 0.000 1.191 36 I CB 1.850 39.855 38.000 0.008 0.000 1.343 36 I HN -0.168 nan 8.210 nan 0.000 0.458 37 P HA 0.126 nan 4.420 nan 0.000 0.269 37 P C -2.081 175.222 177.300 0.005 0.000 1.209 37 P CA -1.102 62.001 63.100 0.004 0.000 0.776 37 P CB 0.166 31.869 31.700 0.004 0.000 0.876 38 P HA -0.250 nan 4.420 nan 0.000 0.215 38 P C 0.867 178.171 177.300 0.006 0.000 1.163 38 P CA 1.805 64.908 63.100 0.005 0.000 0.894 38 P CB -0.402 31.300 31.700 0.004 0.000 0.791 39 D N -1.008 119.396 120.400 0.006 0.000 2.354 39 D HA -0.195 4.445 4.640 -0.000 0.000 0.216 39 D C 1.435 177.740 176.300 0.008 0.000 0.970 39 D CA 1.110 55.114 54.000 0.007 0.000 0.905 39 D CB -0.933 39.871 40.800 0.007 0.000 0.903 39 D HN 0.337 nan 8.370 nan 0.000 0.508 40 Q N -0.617 119.187 119.800 0.008 0.000 2.317 40 Q HA 0.098 4.438 4.340 -0.000 0.000 0.220 40 Q C 0.167 176.172 176.000 0.010 0.000 0.873 40 Q CA -0.039 55.769 55.803 0.008 0.000 0.936 40 Q CB 0.431 29.174 28.738 0.008 0.000 1.105 40 Q HN 0.452 nan 8.270 nan 0.000 0.520 41 Q N 1.624 121.430 119.800 0.009 0.000 2.288 41 Q HA 0.298 4.638 4.340 -0.000 0.000 0.258 41 Q C -0.605 175.402 176.000 0.011 0.000 0.957 41 Q CA 0.253 56.062 55.803 0.011 0.000 0.919 41 Q CB 0.874 29.618 28.738 0.009 0.000 1.185 41 Q HN 0.020 nan 8.270 nan 0.000 0.408 42 R N 2.028 122.537 120.500 0.014 0.000 2.494 42 R HA 0.469 4.809 4.340 -0.000 0.000 0.305 42 R C -0.992 175.320 176.300 0.019 0.000 0.959 42 R CA -0.736 55.372 56.100 0.013 0.000 0.864 42 R CB 1.205 31.513 30.300 0.013 0.000 1.159 42 R HN 0.332 nan 8.270 nan 0.000 0.446 43 L N 5.048 126.277 121.223 0.010 0.000 2.296 43 L HA 0.533 4.873 4.340 -0.000 0.000 0.286 43 L C -0.250 176.634 176.870 0.023 0.000 1.023 43 L CA -0.490 54.361 54.840 0.019 0.000 0.812 43 L CB 1.375 43.428 42.059 -0.010 0.000 1.223 43 L HN 0.618 nan 8.230 nan 0.000 0.421 44 I N 3.825 124.446 120.570 0.085 0.000 2.433 44 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 44 I C -0.914 175.338 176.117 0.225 0.000 1.001 44 I CA -0.450 60.909 61.300 0.099 0.000 1.119 44 I CB 2.155 40.193 38.000 0.062 0.000 1.289 44 I HN 0.351 nan 8.210 nan 0.000 0.438 45 F N 6.087 126.026 119.950 -0.019 0.000 2.557 45 F HA 0.651 5.178 4.527 -0.000 0.000 0.316 45 F C 0.567 176.369 175.800 0.003 0.000 1.141 45 F CA -0.601 57.406 58.000 0.012 0.000 0.922 45 F CB 1.768 40.729 39.000 -0.064 0.000 1.194 45 F HN 0.657 nan 8.300 nan 0.000 0.443 46 A N 3.742 126.192 122.820 -0.616 0.000 2.832 46 A HA 0.131 4.451 4.320 -0.000 0.000 0.280 46 A C 1.645 179.099 177.584 -0.216 0.000 1.464 46 A CA 1.535 53.233 52.037 -0.564 0.000 0.804 46 A CB -2.200 16.311 19.000 -0.815 0.000 1.020 46 A HN 2.733 nan 8.150 nan 0.000 0.563 47 G N -2.387 106.331 108.800 -0.136 0.000 2.175 47 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 47 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 47 G C 0.024 174.904 174.900 -0.033 0.000 0.982 47 G CA 0.940 45.994 45.100 -0.078 0.000 0.641 47 G HN 1.138 nan 8.290 nan 0.000 0.527 48 K N 0.214 120.606 120.400 -0.013 0.000 2.207 48 K HA 0.495 4.815 4.320 -0.000 0.000 0.255 48 K C -0.139 176.450 176.600 -0.019 0.000 0.941 48 K CA -0.622 55.672 56.287 0.012 0.000 0.825 48 K CB 1.801 34.339 32.500 0.065 0.000 1.119 48 K HN 0.206 nan 8.250 nan 0.000 0.430 49 Q N 3.181 122.972 119.800 -0.015 0.000 2.296 49 Q HA 0.180 4.520 4.340 -0.000 0.000 0.257 49 Q C -0.924 175.030 176.000 -0.077 0.000 0.942 49 Q CA -0.860 54.924 55.803 -0.031 0.000 0.939 49 Q CB 0.673 29.411 28.738 -0.001 0.000 1.198 49 Q HN 0.292 nan 8.270 nan 0.000 0.429 50 L N 3.943 125.066 121.223 -0.167 0.000 2.416 50 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 50 L C 0.141 177.003 176.870 -0.013 0.000 1.161 50 L CA 0.666 55.337 54.840 -0.280 0.000 0.845 50 L CB 0.902 42.768 42.059 -0.322 0.000 1.119 50 L HN 0.628 nan 8.230 nan 0.000 0.464 51 E N 2.118 122.409 120.200 0.152 0.000 2.216 51 E HA 0.198 4.548 4.350 -0.000 0.000 0.279 51 E C -0.969 175.698 176.600 0.113 0.000 0.997 51 E CA -0.964 55.514 56.400 0.130 0.000 0.817 51 E CB 1.015 30.801 29.700 0.144 0.000 1.096 51 E HN 0.408 nan 8.360 nan 0.000 0.393 52 D N 1.315 121.753 120.400 0.064 0.000 2.493 52 D HA 0.130 4.770 4.640 -0.000 0.000 0.240 52 D C 1.160 177.490 176.300 0.049 0.000 1.142 52 D CA 1.297 55.326 54.000 0.048 0.000 0.872 52 D CB 1.024 41.842 40.800 0.030 0.000 1.173 52 D HN 0.809 nan 8.370 nan 0.000 0.467 53 G N 2.196 111.022 108.800 0.043 0.000 2.391 53 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.204 53 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.204 53 G C 0.597 175.514 174.900 0.028 0.000 1.012 53 G CA -0.494 44.624 45.100 0.030 0.000 0.651 53 G HN 0.419 nan 8.290 nan 0.000 0.494 54 R N 1.222 121.756 120.500 0.056 0.000 2.574 54 R HA 0.686 5.025 4.340 -0.000 0.000 0.266 54 R C 0.638 176.968 176.300 0.050 0.000 1.157 54 R CA 0.622 56.745 56.100 0.037 0.000 1.187 54 R CB -0.474 29.862 30.300 0.061 0.000 1.179 54 R HN 0.685 nan 8.270 nan 0.000 0.600 55 T N -2.865 111.703 114.554 0.023 0.000 2.916 55 T HA 0.289 4.639 4.350 -0.000 0.000 0.292 55 T C 1.028 175.761 174.700 0.055 0.000 1.055 55 T CA -0.892 61.223 62.100 0.025 0.000 1.009 55 T CB 1.078 69.939 68.868 -0.012 0.000 1.118 55 T HN 0.095 nan 8.240 nan 0.000 0.497 56 L N 1.673 122.912 121.223 0.027 0.000 2.187 56 L HA -0.026 4.314 4.340 -0.000 0.000 0.213 56 L C 2.882 179.746 176.870 -0.010 0.000 1.100 56 L CA 1.791 56.632 54.840 0.001 0.000 0.765 56 L CB -1.544 40.482 42.059 -0.055 0.000 0.904 56 L HN 0.972 nan 8.230 nan 0.000 0.437 57 S N -0.670 115.018 115.700 -0.019 0.000 2.356 57 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 57 S C 1.708 176.280 174.600 -0.046 0.000 1.032 57 S CA 1.409 59.591 58.200 -0.029 0.000 1.005 57 S CB -0.210 62.971 63.200 -0.033 0.000 0.867 57 S HN 0.480 nan 8.310 nan 0.000 0.449 58 D N -0.418 119.925 120.400 -0.095 0.000 2.265 58 D HA -0.102 4.537 4.640 -0.000 0.000 0.208 58 D C 0.953 177.059 176.300 -0.323 0.000 0.977 58 D CA 1.152 55.014 54.000 -0.231 0.000 0.871 58 D CB -0.165 40.427 40.800 -0.348 0.000 0.925 58 D HN 0.573 nan 8.370 nan 0.000 0.485 59 Y N -0.226 120.063 120.300 -0.019 0.000 2.449 59 Y HA 0.111 4.661 4.550 -0.000 0.000 0.254 59 Y C 0.817 176.732 175.900 0.026 0.000 1.140 59 Y CA -0.312 57.795 58.100 0.011 0.000 1.272 59 Y CB 0.305 38.748 38.460 -0.028 0.000 1.114 59 Y HN -0.175 nan 8.280 nan 0.000 0.525 60 N N 0.884 119.638 118.700 0.090 0.000 2.816 60 N HA -0.209 4.531 4.740 -0.000 0.000 0.247 60 N C -0.867 174.652 175.510 0.016 0.000 1.100 60 N CA 0.297 53.391 53.050 0.073 0.000 0.687 60 N CB -1.460 37.107 38.487 0.133 0.000 1.003 60 N HN 0.325 nan 8.380 nan 0.000 0.554 61 I N 1.884 122.375 120.570 -0.131 0.000 2.347 61 I HA 0.027 4.197 4.170 -0.000 0.000 0.294 61 I C 1.094 177.131 176.117 -0.134 0.000 1.090 61 I CA 0.067 61.176 61.300 -0.319 0.000 1.314 61 I CB 0.506 38.233 38.000 -0.455 0.000 1.423 61 I HN 0.027 nan 8.210 nan 0.000 0.503 62 Q N 5.734 125.500 119.800 -0.057 0.000 2.194 62 Q HA 0.303 4.643 4.340 -0.000 0.000 0.245 62 Q C -0.114 175.875 176.000 -0.018 0.000 0.993 62 Q CA -1.145 54.649 55.803 -0.015 0.000 0.930 62 Q CB 1.406 30.163 28.738 0.032 0.000 1.238 62 Q HN 0.449 nan 8.270 nan 0.000 0.486 63 K N 0.820 121.211 120.400 -0.015 0.000 2.548 63 K HA -0.209 4.111 4.320 -0.000 0.000 0.277 63 K C -0.421 176.198 176.600 0.032 0.000 1.001 63 K CA 1.117 57.394 56.287 -0.017 0.000 1.102 63 K CB 0.111 32.607 32.500 -0.008 0.000 0.848 63 K HN 0.697 nan 8.250 nan 0.000 0.487 64 E N 0.480 120.691 120.200 0.019 0.000 3.496 64 E HA -0.208 4.142 4.350 -0.000 0.000 0.300 64 E C -0.751 176.001 176.600 0.253 0.000 0.877 64 E CA 0.784 57.303 56.400 0.198 0.000 1.050 64 E CB -1.249 28.597 29.700 0.243 0.000 1.532 64 E HN 0.697 nan 8.360 nan 0.000 0.447 65 S N 0.675 116.464 115.700 0.148 0.000 2.568 65 S HA 0.145 4.615 4.470 -0.000 0.000 0.282 65 S C 0.270 175.020 174.600 0.251 0.000 1.338 65 S CA 0.301 58.635 58.200 0.225 0.000 1.045 65 S CB 0.911 64.171 63.200 0.099 0.000 0.873 65 S HN 0.174 nan 8.310 nan 0.000 0.516 66 T N 4.407 119.128 114.554 0.278 0.000 2.756 66 T HA 0.433 4.783 4.350 -0.000 0.000 0.290 66 T C -0.637 174.123 174.700 0.100 0.000 0.985 66 T CA -0.663 61.518 62.100 0.135 0.000 0.955 66 T CB 0.440 69.300 68.868 -0.013 0.000 0.930 66 T HN 0.147 nan 8.240 nan 0.000 0.451 67 L N 3.543 124.780 121.223 0.023 0.000 2.334 67 L HA 0.442 4.782 4.340 -0.000 0.000 0.277 67 L C 0.151 176.949 176.870 -0.121 0.000 1.075 67 L CA -0.454 54.409 54.840 0.037 0.000 0.804 67 L CB 0.346 42.415 42.059 0.017 0.000 1.174 67 L HN 0.647 nan 8.230 nan 0.000 0.438 68 H N 2.041 121.161 119.070 0.083 0.000 2.459 68 H HA 0.557 5.113 4.556 -0.000 0.000 0.332 68 H C -0.735 174.613 175.328 0.032 0.000 1.094 68 H CA -0.615 55.463 56.048 0.050 0.000 1.224 68 H CB 1.651 31.433 29.762 0.035 0.000 1.449 68 H HN 0.379 nan 8.280 nan 0.000 0.484 69 L N 5.121 126.421 121.223 0.128 0.000 2.275 69 L HA 0.529 4.869 4.340 -0.000 0.000 0.288 69 L C -0.788 176.122 176.870 0.067 0.000 1.046 69 L CA -0.517 54.368 54.840 0.074 0.000 0.805 69 L CB 0.606 42.692 42.059 0.046 0.000 1.193 69 L HN 0.566 nan 8.230 nan 0.000 0.426 70 V N 3.115 123.058 119.914 0.048 0.000 3.078 70 V HA 0.640 4.760 4.120 -0.000 0.000 0.311 70 V C -0.371 175.736 176.094 0.022 0.000 1.138 70 V CA -0.914 61.405 62.300 0.032 0.000 1.007 70 V CB 1.603 33.441 31.823 0.025 0.000 1.045 70 V HN 0.783 nan 8.190 nan 0.000 0.432 71 L N 1.015 122.248 121.223 0.016 0.000 2.793 71 L HA 0.726 5.066 4.340 -0.000 0.000 0.242 71 L C 0.272 177.148 176.870 0.010 0.000 1.315 71 L CA -1.184 53.663 54.840 0.013 0.000 1.263 71 L CB 1.006 43.072 42.059 0.011 0.000 2.076 71 L HN 0.594 nan 8.230 nan 0.000 0.575 72 R N 0.293 120.798 120.500 0.008 0.000 2.637 72 R HA 0.563 4.903 4.340 -0.000 0.000 0.291 72 R C -1.465 174.838 176.300 0.005 0.000 0.963 72 R CA -0.748 55.356 56.100 0.007 0.000 0.901 72 R CB 1.976 32.280 30.300 0.007 0.000 1.160 72 R HN 0.174 nan 8.270 nan 0.000 0.457 73 L N 3.923 125.149 121.223 0.004 0.000 2.384 73 L HA 0.355 4.695 4.340 -0.000 0.000 0.261 73 L C -0.380 176.492 176.870 0.003 0.000 1.024 73 L CA -0.242 54.600 54.840 0.003 0.000 0.899 73 L CB 0.660 42.721 42.059 0.002 0.000 1.243 73 L HN 0.461 nan 8.230 nan 0.000 0.449 74 R N 2.066 122.568 120.500 0.003 0.000 2.590 74 R HA 0.639 4.979 4.340 -0.000 0.000 0.274 74 R C 0.270 176.572 176.300 0.003 0.000 1.061 74 R CA 0.142 56.244 56.100 0.003 0.000 1.081 74 R CB 0.704 31.006 30.300 0.004 0.000 0.984 74 R HN 0.725 nan 8.270 nan 0.000 0.448 75 G N 0.000 108.801 108.800 0.002 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 45.101 45.100 0.002 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925