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 2ibi_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 0.000 176.217 176.300 -0.138 0.000 0.000 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.000 1 M CB 0.000 32.546 32.600 -0.089 0.000 0.000 2 Q N 5.047 124.733 119.800 -0.190 0.000 2.282 2 Q HA 0.792 5.131 4.340 -0.001 0.000 0.260 2 Q C -1.117 174.609 176.000 -0.456 0.000 0.964 2 Q CA -0.780 54.834 55.803 -0.315 0.000 0.880 2 Q CB 2.410 30.938 28.738 -0.350 0.000 1.286 2 Q HN 0.755 nan 8.270 nan 0.000 0.445 3 I N -1.805 118.462 120.570 -0.505 0.000 3.108 3 I HA 0.715 4.884 4.170 -0.001 0.000 0.312 3 I C -1.230 174.474 176.117 -0.689 0.000 1.095 3 I CA -1.402 59.562 61.300 -0.559 0.000 1.000 3 I CB 1.727 39.544 38.000 -0.304 0.000 1.229 3 I HN 0.514 nan 8.210 nan 0.000 0.454 4 F N 1.579 121.486 119.950 -0.072 0.000 2.556 4 F HA 0.762 5.289 4.527 -0.000 0.000 0.327 4 F C -0.393 175.349 175.800 -0.096 0.000 1.059 4 F CA -1.155 56.804 58.000 -0.068 0.000 0.953 4 F CB 2.214 41.182 39.000 -0.053 0.000 1.227 4 F HN 0.101 nan 8.300 nan 0.000 0.478 5 V N 1.769 121.759 119.914 0.127 0.000 2.443 5 V HA 0.293 4.412 4.120 -0.001 0.000 0.293 5 V C -0.524 175.573 176.094 0.005 0.000 1.021 5 V CA -1.096 61.211 62.300 0.012 0.000 0.848 5 V CB 1.573 33.395 31.823 -0.001 0.000 0.998 5 V HN 0.559 nan 8.190 nan 0.000 0.424 6 K N 3.997 124.363 120.400 -0.057 0.000 2.315 6 K HA 0.336 4.656 4.320 -0.001 0.000 0.291 6 K C 0.792 177.409 176.600 0.028 0.000 1.074 6 K CA 0.066 56.350 56.287 -0.005 0.000 0.936 6 K CB 0.413 32.933 32.500 0.033 0.000 1.049 6 K HN 0.951 nan 8.250 nan 0.000 0.471 7 T N 0.636 115.206 114.554 0.027 0.000 3.018 7 T HA 0.153 4.503 4.350 -0.001 0.000 0.338 7 T C 1.455 176.175 174.700 0.033 0.000 1.208 7 T CA -0.439 61.677 62.100 0.027 0.000 0.963 7 T CB 0.161 69.040 68.868 0.019 0.000 1.697 7 T HN 0.443 nan 8.240 nan 0.000 0.560 8 L N 0.538 121.776 121.223 0.025 0.000 2.179 8 L HA 0.089 4.429 4.340 -0.001 0.000 0.208 8 L C 2.660 179.542 176.870 0.020 0.000 1.096 8 L CA 1.353 56.207 54.840 0.024 0.000 0.779 8 L CB -0.694 41.375 42.059 0.018 0.000 0.922 8 L HN 0.927 nan 8.230 nan 0.000 0.443 9 T N -4.461 110.103 114.554 0.016 0.000 3.044 9 T HA 0.410 4.760 4.350 -0.001 0.000 0.260 9 T C 1.174 175.881 174.700 0.011 0.000 1.019 9 T CA 0.378 62.485 62.100 0.012 0.000 0.921 9 T CB 1.018 69.891 68.868 0.009 0.000 1.053 9 T HN 0.388 nan 8.240 nan 0.000 0.533 10 G N 1.125 109.934 108.800 0.015 0.000 2.192 10 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.193 10 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.193 10 G C -0.163 174.740 174.900 0.005 0.000 0.999 10 G CA -0.284 44.824 45.100 0.012 0.000 0.659 10 G HN 0.678 nan 8.290 nan 0.000 0.503 11 K N 0.912 121.316 120.400 0.006 0.000 2.143 11 K HA 0.614 4.933 4.320 -0.001 0.000 0.272 11 K C -0.584 176.018 176.600 0.003 0.000 1.001 11 K CA -0.184 56.104 56.287 0.001 0.000 0.915 11 K CB 0.831 33.334 32.500 0.005 0.000 1.047 11 K HN 0.033 nan 8.250 nan 0.000 0.458 12 T N 4.570 119.119 114.554 -0.008 0.000 2.797 12 T HA 0.385 4.734 4.350 -0.001 0.000 0.279 12 T C -0.100 174.620 174.700 0.034 0.000 0.991 12 T CA -0.682 61.417 62.100 -0.002 0.000 0.979 12 T CB 0.394 69.222 68.868 -0.067 0.000 0.943 12 T HN 0.559 nan 8.240 nan 0.000 0.444 13 I N 0.074 120.688 120.570 0.073 0.000 2.707 13 I HA 0.779 4.948 4.170 -0.001 0.000 0.309 13 I C -0.404 175.827 176.117 0.190 0.000 1.001 13 I CA -0.739 60.617 61.300 0.095 0.000 1.129 13 I CB 2.020 40.050 38.000 0.050 0.000 1.308 13 I HN 0.336 nan 8.210 nan 0.000 0.466 14 T N 5.444 120.096 114.554 0.163 0.000 2.797 14 T HA 0.620 4.969 4.350 -0.001 0.000 0.279 14 T C -0.327 174.367 174.700 -0.011 0.000 0.991 14 T CA -0.474 61.704 62.100 0.131 0.000 0.979 14 T CB 1.334 70.314 68.868 0.186 0.000 0.943 14 T HN 0.377 nan 8.240 nan 0.000 0.444 15 L N 2.426 123.586 121.223 -0.105 0.000 2.365 15 L HA 0.573 4.912 4.340 -0.001 0.000 0.273 15 L C -0.036 176.758 176.870 -0.126 0.000 1.000 15 L CA -1.078 53.704 54.840 -0.095 0.000 0.819 15 L CB 2.137 44.141 42.059 -0.093 0.000 1.284 15 L HN 0.558 nan 8.230 nan 0.000 0.418 16 E N 2.823 122.971 120.200 -0.086 0.000 2.200 16 E HA 0.522 4.872 4.350 -0.001 0.000 0.283 16 E C -1.026 175.528 176.600 -0.077 0.000 1.015 16 E CA -0.454 55.896 56.400 -0.084 0.000 0.819 16 E CB 1.366 31.032 29.700 -0.057 0.000 1.081 16 E HN 0.388 nan 8.360 nan 0.000 0.397 17 V N 0.961 120.824 119.914 -0.086 0.000 3.188 17 V HA 0.656 4.776 4.120 -0.001 0.000 0.305 17 V C -1.075 174.979 176.094 -0.067 0.000 1.232 17 V CA -1.016 61.239 62.300 -0.075 0.000 1.043 17 V CB 2.139 33.907 31.823 -0.092 0.000 1.068 17 V HN 0.559 nan 8.190 nan 0.000 0.439 18 E N 1.845 122.013 120.200 -0.053 0.000 2.212 18 E HA 0.507 4.856 4.350 -0.001 0.000 0.270 18 E C -2.244 174.329 176.600 -0.045 0.000 0.956 18 E CA -2.337 54.036 56.400 -0.045 0.000 0.825 18 E CB 1.899 31.579 29.700 -0.033 0.000 1.167 18 E HN 0.518 nan 8.360 nan 0.000 0.400 19 P HA -0.181 nan 4.420 nan 0.000 0.217 19 P C 1.166 178.452 177.300 -0.024 0.000 1.148 19 P CA 1.603 64.681 63.100 -0.036 0.000 0.828 19 P CB 0.257 31.939 31.700 -0.030 0.000 0.783 20 S N -2.620 113.067 115.700 -0.022 0.000 2.562 20 S HA -0.005 4.465 4.470 -0.001 0.000 0.221 20 S C 0.563 175.156 174.600 -0.012 0.000 0.975 20 S CA -0.140 58.050 58.200 -0.016 0.000 0.918 20 S CB -1.018 62.173 63.200 -0.015 0.000 0.772 20 S HN 0.015 nan 8.310 nan 0.000 0.531 21 D N 3.570 123.960 120.400 -0.017 0.000 2.525 21 D HA 0.182 4.821 4.640 -0.001 0.000 0.235 21 D C 0.690 176.991 176.300 0.001 0.000 1.137 21 D CA 0.828 54.820 54.000 -0.014 0.000 0.868 21 D CB 0.855 41.639 40.800 -0.027 0.000 1.180 21 D HN 0.521 nan 8.370 nan 0.000 0.465 22 T N -0.499 114.059 114.554 0.006 0.000 2.882 22 T HA 0.248 4.597 4.350 -0.001 0.000 0.287 22 T C 1.625 176.338 174.700 0.022 0.000 1.014 22 T CA -0.766 61.348 62.100 0.023 0.000 1.049 22 T CB 0.743 69.623 68.868 0.020 0.000 1.001 22 T HN 0.188 nan 8.240 nan 0.000 0.525 23 I N 1.154 121.751 120.570 0.045 0.000 2.208 23 I HA -0.136 4.033 4.170 -0.001 0.000 0.245 23 I C 2.496 178.618 176.117 0.008 0.000 1.097 23 I CA 1.457 62.772 61.300 0.024 0.000 1.363 23 I CB -0.674 37.350 38.000 0.041 0.000 1.051 23 I HN 0.730 nan 8.210 nan 0.000 0.413 24 E N 0.422 120.632 120.200 0.016 0.000 2.065 24 E HA -0.295 4.054 4.350 -0.001 0.000 0.201 24 E C 1.981 178.581 176.600 0.000 0.000 1.016 24 E CA 1.869 58.274 56.400 0.008 0.000 0.818 24 E CB -0.615 29.092 29.700 0.010 0.000 0.749 24 E HN 0.533 nan 8.360 nan 0.000 0.453 25 N N 0.238 118.938 118.700 -0.001 0.000 2.166 25 N HA -0.155 4.585 4.740 -0.001 0.000 0.186 25 N C 1.720 177.221 175.510 -0.015 0.000 1.019 25 N CA 1.247 54.293 53.050 -0.008 0.000 0.856 25 N CB 0.116 38.597 38.487 -0.009 0.000 0.993 25 N HN 0.020 nan 8.380 nan 0.000 0.426 26 V N 1.595 121.498 119.914 -0.019 0.000 2.343 26 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 26 V C 2.216 178.295 176.094 -0.025 0.000 1.051 26 V CA 1.619 63.901 62.300 -0.030 0.000 1.036 26 V CB -0.426 31.372 31.823 -0.042 0.000 0.654 26 V HN 0.324 nan 8.190 nan 0.000 0.451 27 K N 0.166 120.555 120.400 -0.017 0.000 2.147 27 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 27 K C 2.255 178.849 176.600 -0.009 0.000 1.049 27 K CA 1.398 57.677 56.287 -0.012 0.000 0.936 27 K CB -0.376 32.120 32.500 -0.007 0.000 0.722 27 K HN 0.499 nan 8.250 nan 0.000 0.446 28 A N 1.738 124.553 122.820 -0.009 0.000 1.930 28 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 28 A C 1.848 179.427 177.584 -0.009 0.000 1.175 28 A CA 1.387 53.420 52.037 -0.007 0.000 0.627 28 A CB -0.210 18.786 19.000 -0.007 0.000 0.815 28 A HN 0.173 nan 8.150 nan 0.000 0.443 29 K N -0.392 120.000 120.400 -0.014 0.000 2.057 29 K HA -0.037 4.282 4.320 -0.001 0.000 0.207 29 K C 1.760 178.353 176.600 -0.013 0.000 1.049 29 K CA 1.512 57.789 56.287 -0.016 0.000 0.931 29 K CB -0.340 32.146 32.500 -0.024 0.000 0.714 29 K HN 0.541 nan 8.250 nan 0.000 0.440 30 I N 1.048 121.610 120.570 -0.013 0.000 2.252 30 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 30 I C 2.814 178.929 176.117 -0.004 0.000 1.102 30 I CA 1.183 62.478 61.300 -0.008 0.000 1.385 30 I CB -0.287 37.707 38.000 -0.009 0.000 1.064 30 I HN 0.274 nan 8.210 nan 0.000 0.414 31 Q N 1.013 120.811 119.800 -0.004 0.000 2.096 31 Q HA -0.271 4.069 4.340 -0.001 0.000 0.204 31 Q C 1.701 177.700 176.000 -0.001 0.000 0.982 31 Q CA 1.917 57.719 55.803 -0.002 0.000 0.850 31 Q CB -0.002 28.735 28.738 -0.002 0.000 0.901 31 Q HN 0.418 nan 8.270 nan 0.000 0.422 32 D N 0.160 120.558 120.400 -0.003 0.000 2.182 32 D HA -0.140 4.499 4.640 -0.001 0.000 0.201 32 D C 1.516 177.815 176.300 -0.001 0.000 0.986 32 D CA 1.286 55.284 54.000 -0.003 0.000 0.847 32 D CB 0.120 40.917 40.800 -0.005 0.000 0.942 32 D HN 0.324 nan 8.370 nan 0.000 0.467 33 K N -0.233 120.167 120.400 -0.000 0.000 2.202 33 K HA 0.054 4.374 4.320 -0.001 0.000 0.201 33 K C 1.579 178.181 176.600 0.004 0.000 1.051 33 K CA 0.500 56.788 56.287 0.003 0.000 0.977 33 K CB 0.506 33.009 32.500 0.005 0.000 0.792 33 K HN -0.064 nan 8.250 nan 0.000 0.469 34 E N -0.495 119.707 120.200 0.004 0.000 2.473 34 E HA 0.074 4.424 4.350 -0.001 0.000 0.204 34 E C 0.722 177.324 176.600 0.004 0.000 0.994 34 E CA 0.416 56.819 56.400 0.005 0.000 0.945 34 E CB 1.129 30.833 29.700 0.006 0.000 0.990 34 E HN 0.402 nan 8.360 nan 0.000 0.493 35 G N 2.389 111.191 108.800 0.003 0.000 2.225 35 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.267 35 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.267 35 G C 0.220 175.122 174.900 0.003 0.000 1.024 35 G CA 0.408 45.510 45.100 0.002 0.000 0.784 35 G HN 0.242 nan 8.290 nan 0.000 0.507 36 I N 1.153 121.725 120.570 0.003 0.000 2.321 36 I HA 0.290 4.460 4.170 -0.001 0.000 0.291 36 I C -1.919 174.199 176.117 0.003 0.000 0.998 36 I CA -2.583 58.719 61.300 0.004 0.000 1.227 36 I CB 1.661 39.664 38.000 0.005 0.000 1.368 36 I HN -0.145 nan 8.210 nan 0.000 0.466 37 P HA 0.085 nan 4.420 nan 0.000 0.268 37 P C -2.087 175.214 177.300 0.002 0.000 1.205 37 P CA -1.043 62.059 63.100 0.002 0.000 0.771 37 P CB 0.134 31.835 31.700 0.003 0.000 0.858 38 P HA -0.233 nan 4.420 nan 0.000 0.216 38 P C 0.852 178.154 177.300 0.003 0.000 1.154 38 P CA 1.704 64.805 63.100 0.002 0.000 0.865 38 P CB -0.272 31.429 31.700 0.002 0.000 0.789 39 D N -1.830 118.573 120.400 0.004 0.000 2.371 39 D HA -0.148 4.491 4.640 -0.001 0.000 0.221 39 D C 1.510 177.813 176.300 0.006 0.000 0.986 39 D CA 0.943 54.946 54.000 0.006 0.000 0.899 39 D CB -0.725 40.079 40.800 0.006 0.000 0.902 39 D HN 0.149 nan 8.370 nan 0.000 0.530 40 Q N -0.143 119.660 119.800 0.005 0.000 2.391 40 Q HA 0.137 4.477 4.340 -0.001 0.000 0.211 40 Q C 0.449 176.453 176.000 0.006 0.000 0.908 40 Q CA 0.314 56.120 55.803 0.006 0.000 0.920 40 Q CB 0.219 28.961 28.738 0.005 0.000 1.056 40 Q HN 0.525 nan 8.270 nan 0.000 0.523 41 Q N 1.333 121.136 119.800 0.005 0.000 2.304 41 Q HA 0.321 4.660 4.340 -0.001 0.000 0.260 41 Q C -0.556 175.446 176.000 0.004 0.000 0.965 41 Q CA 0.270 56.076 55.803 0.005 0.000 0.898 41 Q CB 0.815 29.553 28.738 0.001 0.000 1.196 41 Q HN -0.025 nan 8.270 nan 0.000 0.402 42 R N 2.363 122.868 120.500 0.008 0.000 2.561 42 R HA 0.544 4.884 4.340 -0.001 0.000 0.297 42 R C -1.059 175.247 176.300 0.010 0.000 0.969 42 R CA -0.568 55.535 56.100 0.006 0.000 0.879 42 R CB 1.384 31.690 30.300 0.010 0.000 1.178 42 R HN 0.433 nan 8.270 nan 0.000 0.445 43 L N 4.365 125.586 121.223 -0.004 0.000 2.325 43 L HA 0.545 4.885 4.340 -0.001 0.000 0.281 43 L C -0.651 176.228 176.870 0.015 0.000 1.004 43 L CA -0.916 53.925 54.840 0.001 0.000 0.823 43 L CB 1.443 43.481 42.059 -0.036 0.000 1.236 43 L HN 0.401 nan 8.230 nan 0.000 0.415 44 I N 3.456 124.080 120.570 0.090 0.000 2.404 44 I HA 0.465 4.634 4.170 -0.001 0.000 0.293 44 I C -0.730 175.540 176.117 0.256 0.000 0.992 44 I CA -0.505 60.866 61.300 0.119 0.000 1.149 44 I CB 1.507 39.563 38.000 0.094 0.000 1.315 44 I HN 0.408 nan 8.210 nan 0.000 0.446 45 F N 4.761 124.722 119.950 0.018 0.000 2.588 45 F HA 0.626 5.153 4.527 -0.001 0.000 0.314 45 F C 0.589 176.414 175.800 0.042 0.000 1.134 45 F CA -0.499 57.533 58.000 0.054 0.000 0.961 45 F CB 1.793 40.788 39.000 -0.009 0.000 1.239 45 F HN 0.719 nan 8.300 nan 0.000 0.448 46 A N 3.785 126.116 122.820 -0.815 0.000 2.665 46 A HA 0.116 4.436 4.320 -0.001 0.000 0.301 46 A C 1.779 179.239 177.584 -0.207 0.000 1.509 46 A CA 1.755 53.455 52.037 -0.561 0.000 0.789 46 A CB -2.172 16.427 19.000 -0.668 0.000 1.024 46 A HN 2.780 nan 8.150 nan 0.000 0.460 47 G N -2.067 106.653 108.800 -0.133 0.000 2.205 47 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.261 47 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.261 47 G C 0.144 175.037 174.900 -0.013 0.000 0.980 47 G CA 1.054 46.118 45.100 -0.061 0.000 0.632 47 G HN 1.146 nan 8.290 nan 0.000 0.533 48 K N 0.758 121.164 120.400 0.011 0.000 2.201 48 K HA 0.421 4.741 4.320 -0.001 0.000 0.278 48 K C 0.291 176.888 176.600 -0.005 0.000 1.027 48 K CA -0.455 55.859 56.287 0.045 0.000 0.909 48 K CB 1.396 33.979 32.500 0.138 0.000 1.062 48 K HN 0.327 nan 8.250 nan 0.000 0.465 49 Q N 3.245 123.043 119.800 -0.004 0.000 2.296 49 Q HA 0.096 4.436 4.340 -0.001 0.000 0.262 49 Q C -0.892 175.044 176.000 -0.106 0.000 0.981 49 Q CA -0.704 55.079 55.803 -0.034 0.000 0.905 49 Q CB 0.563 29.300 28.738 -0.002 0.000 1.186 49 Q HN 0.304 nan 8.270 nan 0.000 0.399 50 L N 4.440 125.534 121.223 -0.214 0.000 2.360 50 L HA 0.191 4.530 4.340 -0.001 0.000 0.276 50 L C -0.015 176.792 176.870 -0.104 0.000 1.121 50 L CA 0.738 55.322 54.840 -0.425 0.000 0.845 50 L CB 1.052 42.841 42.059 -0.450 0.000 1.143 50 L HN 0.652 nan 8.230 nan 0.000 0.452 51 E N 2.276 122.531 120.200 0.091 0.000 2.175 51 E HA 0.209 4.558 4.350 -0.001 0.000 0.278 51 E C -0.896 175.789 176.600 0.141 0.000 0.969 51 E CA -0.958 55.525 56.400 0.138 0.000 0.796 51 E CB 1.215 31.024 29.700 0.181 0.000 1.104 51 E HN 0.457 nan 8.360 nan 0.000 0.395 52 D N 0.955 121.402 120.400 0.078 0.000 2.472 52 D HA 0.121 4.760 4.640 -0.001 0.000 0.237 52 D C 1.191 177.530 176.300 0.064 0.000 1.141 52 D CA 1.341 55.378 54.000 0.062 0.000 0.875 52 D CB 0.895 41.717 40.800 0.037 0.000 1.192 52 D HN 0.775 nan 8.370 nan 0.000 0.450 53 G N 1.210 110.042 108.800 0.053 0.000 2.194 53 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.236 53 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.236 53 G C 0.301 175.223 174.900 0.038 0.000 0.987 53 G CA -0.203 44.920 45.100 0.038 0.000 0.635 53 G HN 0.471 nan 8.290 nan 0.000 0.520 54 R N 0.555 121.099 120.500 0.074 0.000 2.856 54 R HA 0.797 5.136 4.340 -0.001 0.000 0.258 54 R C 0.340 176.694 176.300 0.090 0.000 1.066 54 R CA 0.168 56.302 56.100 0.056 0.000 1.045 54 R CB 0.525 30.858 30.300 0.054 0.000 1.178 54 R HN 0.532 nan 8.270 nan 0.000 0.499 55 T N -2.860 111.721 114.554 0.045 0.000 2.949 55 T HA 0.393 4.742 4.350 -0.001 0.000 0.287 55 T C 1.562 176.336 174.700 0.124 0.000 1.034 55 T CA -0.934 61.203 62.100 0.062 0.000 1.018 55 T CB 0.921 69.795 68.868 0.011 0.000 1.135 55 T HN 0.399 nan 8.240 nan 0.000 0.532 56 L N 0.877 122.152 121.223 0.088 0.000 2.079 56 L HA -0.079 4.261 4.340 -0.001 0.000 0.210 56 L C 3.140 180.047 176.870 0.060 0.000 1.081 56 L CA 1.546 56.434 54.840 0.080 0.000 0.752 56 L CB -0.796 41.248 42.059 -0.024 0.000 0.896 56 L HN 0.893 nan 8.230 nan 0.000 0.433 57 S N 0.016 115.724 115.700 0.014 0.000 2.365 57 S HA -0.252 4.218 4.470 -0.001 0.000 0.225 57 S C 1.667 176.253 174.600 -0.025 0.000 1.039 57 S CA 1.910 60.106 58.200 -0.007 0.000 1.033 57 S CB -0.285 62.904 63.200 -0.019 0.000 0.887 57 S HN 0.423 nan 8.310 nan 0.000 0.447 58 D N 0.019 120.372 120.400 -0.078 0.000 2.133 58 D HA -0.139 4.501 4.640 -0.001 0.000 0.192 58 D C 1.394 177.547 176.300 -0.245 0.000 1.001 58 D CA 1.575 55.443 54.000 -0.219 0.000 0.844 58 D CB -0.487 40.070 40.800 -0.405 0.000 0.944 58 D HN 0.615 nan 8.370 nan 0.000 0.447 59 Y N -0.104 120.211 120.300 0.023 0.000 2.511 59 Y HA 0.105 4.655 4.550 -0.001 0.000 0.279 59 Y C 0.892 176.849 175.900 0.095 0.000 1.157 59 Y CA 0.277 58.418 58.100 0.069 0.000 1.300 59 Y CB -0.343 38.160 38.460 0.072 0.000 1.052 59 Y HN 0.012 nan 8.280 nan 0.000 0.529 60 N N 0.442 119.225 118.700 0.138 0.000 2.776 60 N HA -0.227 4.513 4.740 -0.001 0.000 0.249 60 N C -0.783 174.779 175.510 0.086 0.000 1.111 60 N CA -0.118 52.998 53.050 0.109 0.000 0.711 60 N CB -1.068 37.502 38.487 0.137 0.000 1.065 60 N HN 0.235 nan 8.380 nan 0.000 0.556 61 I N 1.956 122.500 120.570 -0.043 0.000 2.421 61 I HA 0.035 4.204 4.170 -0.001 0.000 0.291 61 I C 0.769 176.788 176.117 -0.164 0.000 1.089 61 I CA 0.131 61.253 61.300 -0.297 0.000 1.354 61 I CB 0.814 38.529 38.000 -0.475 0.000 1.413 61 I HN 0.119 nan 8.210 nan 0.000 0.513 62 Q N 5.566 125.302 119.800 -0.107 0.000 2.169 62 Q HA 0.311 4.651 4.340 -0.001 0.000 0.234 62 Q C -0.122 175.828 176.000 -0.084 0.000 0.980 62 Q CA -0.985 54.785 55.803 -0.055 0.000 0.941 62 Q CB 0.798 29.542 28.738 0.010 0.000 1.199 62 Q HN 0.379 nan 8.270 nan 0.000 0.496 63 K N 1.134 121.493 120.400 -0.068 0.000 2.513 63 K HA -0.219 4.100 4.320 -0.001 0.000 0.275 63 K C -0.327 176.237 176.600 -0.061 0.000 1.025 63 K CA 1.093 57.330 56.287 -0.083 0.000 1.125 63 K CB 0.029 32.502 32.500 -0.046 0.000 0.843 63 K HN 0.594 nan 8.250 nan 0.000 0.486 64 E N 0.399 120.513 120.200 -0.144 0.000 3.801 64 E HA -0.212 4.137 4.350 -0.001 0.000 0.319 64 E C -0.653 176.035 176.600 0.146 0.000 0.784 64 E CA 0.707 57.093 56.400 -0.024 0.000 1.183 64 E CB -0.953 28.846 29.700 0.165 0.000 1.601 64 E HN 0.597 nan 8.360 nan 0.000 0.441 65 S N 0.378 116.098 115.700 0.033 0.000 2.576 65 S HA 0.207 4.676 4.470 -0.001 0.000 0.272 65 S C 0.251 174.921 174.600 0.117 0.000 1.352 65 S CA 0.284 58.543 58.200 0.098 0.000 1.021 65 S CB 1.000 64.117 63.200 -0.138 0.000 0.887 65 S HN 0.179 nan 8.310 nan 0.000 0.542 66 T N 3.183 117.856 114.554 0.198 0.000 2.792 66 T HA 0.463 4.813 4.350 -0.001 0.000 0.280 66 T C -0.272 174.424 174.700 -0.006 0.000 0.990 66 T CA -0.542 61.608 62.100 0.082 0.000 0.960 66 T CB 0.473 69.359 68.868 0.031 0.000 0.939 66 T HN 0.336 nan 8.240 nan 0.000 0.439 67 L N 3.502 124.660 121.223 -0.109 0.000 2.357 67 L HA 0.461 4.801 4.340 -0.001 0.000 0.273 67 L C 0.337 177.030 176.870 -0.294 0.000 1.080 67 L CA -0.970 53.817 54.840 -0.088 0.000 0.803 67 L CB 0.561 42.579 42.059 -0.068 0.000 1.174 67 L HN 0.552 nan 8.230 nan 0.000 0.443 68 H N 3.317 122.440 119.070 0.088 0.000 2.551 68 H HA 0.272 4.827 4.556 -0.001 0.000 0.321 68 H C -0.730 174.618 175.328 0.032 0.000 1.028 68 H CA -0.774 55.307 56.048 0.055 0.000 1.215 68 H CB 2.290 32.080 29.762 0.046 0.000 1.414 68 H HN 0.282 nan 8.280 nan 0.000 0.480 69 L N 5.650 126.929 121.223 0.093 0.000 2.281 69 L HA 0.285 4.624 4.340 -0.001 0.000 0.285 69 L C -0.323 176.582 176.870 0.059 0.000 1.074 69 L CA -0.386 54.488 54.840 0.056 0.000 0.817 69 L CB 0.421 42.498 42.059 0.029 0.000 1.168 69 L HN 0.402 nan 8.230 nan 0.000 0.434 70 V N 3.595 123.536 119.914 0.045 0.000 2.962 70 V HA 0.604 4.724 4.120 -0.001 0.000 0.313 70 V C -0.052 176.055 176.094 0.022 0.000 1.099 70 V CA -0.884 61.436 62.300 0.033 0.000 0.971 70 V CB 1.502 33.344 31.823 0.032 0.000 1.028 70 V HN 0.834 nan 8.190 nan 0.000 0.430 71 L N 1.765 122.998 121.223 0.017 0.000 2.793 71 L HA 0.718 5.058 4.340 -0.001 0.000 0.188 71 L C 0.381 177.257 176.870 0.010 0.000 1.949 71 L CA -1.174 53.673 54.840 0.012 0.000 2.556 71 L CB 0.633 42.698 42.059 0.011 0.000 2.898 71 L HN 0.608 nan 8.230 nan 0.000 0.621 72 R N 0.302 120.807 120.500 0.008 0.000 2.574 72 R HA 0.535 4.875 4.340 -0.001 0.000 0.288 72 R C -1.509 174.795 176.300 0.006 0.000 1.004 72 R CA -0.564 55.540 56.100 0.007 0.000 0.895 72 R CB 1.967 32.270 30.300 0.007 0.000 1.191 72 R HN 0.359 nan 8.270 nan 0.000 0.444 73 L N 4.369 125.595 121.223 0.005 0.000 2.321 73 L HA 0.441 4.780 4.340 -0.001 0.000 0.272 73 L C 0.269 177.141 176.870 0.003 0.000 1.050 73 L CA -0.493 54.350 54.840 0.004 0.000 0.893 73 L CB 0.679 42.740 42.059 0.003 0.000 1.272 73 L HN 0.382 nan 8.230 nan 0.000 0.435 74 R N 1.674 122.176 120.500 0.004 0.000 2.543 74 R HA 0.583 4.922 4.340 -0.001 0.000 0.277 74 R C 0.362 176.663 176.300 0.003 0.000 1.074 74 R CA 0.004 56.106 56.100 0.004 0.000 1.076 74 R CB 1.176 31.478 30.300 0.004 0.000 0.993 74 R HN 0.718 nan 8.270 nan 0.000 0.459 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.001 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