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 1yiw_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV L 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 L HA 0.000 nan 4.340 nan 0.000 0.000 1 L C 0.000 176.793 176.870 -0.129 0.000 0.000 1 L CA 0.000 54.787 54.840 -0.089 0.000 0.000 1 L CB 0.000 42.007 42.059 -0.087 0.000 0.000 2 Q N 5.017 124.714 119.800 -0.171 0.000 2.307 2 Q HA 0.723 5.064 4.340 0.002 0.000 0.262 2 Q C -1.081 174.663 176.000 -0.427 0.000 0.961 2 Q CA -0.585 55.052 55.803 -0.276 0.000 0.882 2 Q CB 1.792 30.371 28.738 -0.265 0.000 1.264 2 Q HN 0.619 nan 8.270 nan 0.000 0.446 3 I N -0.615 119.659 120.570 -0.494 0.000 3.002 3 I HA 0.649 4.820 4.170 0.002 0.000 0.310 3 I C -1.329 174.367 176.117 -0.702 0.000 1.087 3 I CA -1.239 59.743 61.300 -0.531 0.000 1.017 3 I CB 1.825 39.666 38.000 -0.266 0.000 1.226 3 I HN 0.426 nan 8.210 nan 0.000 0.443 4 F N 2.186 122.109 119.950 -0.045 0.000 2.522 4 F HA 0.729 5.257 4.527 0.002 0.000 0.324 4 F C -0.291 175.462 175.800 -0.079 0.000 1.077 4 F CA -1.058 56.910 58.000 -0.054 0.000 0.944 4 F CB 2.217 41.188 39.000 -0.048 0.000 1.175 4 F HN 0.105 nan 8.300 nan 0.000 0.468 5 V N 2.500 122.469 119.914 0.091 0.000 2.531 5 V HA 0.356 4.477 4.120 0.002 0.000 0.301 5 V C -0.574 175.502 176.094 -0.030 0.000 1.034 5 V CA -1.204 61.091 62.300 -0.007 0.000 0.865 5 V CB 1.926 33.743 31.823 -0.009 0.000 0.995 5 V HN 0.634 nan 8.190 nan 0.000 0.424 6 K N 2.794 123.117 120.400 -0.129 0.000 2.211 6 K HA 0.539 4.860 4.320 0.002 0.000 0.275 6 K C 0.475 177.068 176.600 -0.011 0.000 1.024 6 K CA -0.382 55.852 56.287 -0.088 0.000 0.887 6 K CB 1.712 34.108 32.500 -0.173 0.000 1.084 6 K HN 0.907 nan 8.250 nan 0.000 0.463 7 T N -0.509 114.053 114.554 0.013 0.000 2.732 7 T HA 0.146 4.497 4.350 0.002 0.000 0.287 7 T C 1.372 176.100 174.700 0.046 0.000 0.993 7 T CA -0.523 61.593 62.100 0.027 0.000 0.966 7 T CB 0.385 69.265 68.868 0.019 0.000 1.047 7 T HN 0.481 nan 8.240 nan 0.000 0.527 8 L N 0.739 121.986 121.223 0.040 0.000 2.456 8 L HA 0.027 4.368 4.340 0.002 0.000 0.224 8 L C 2.717 179.607 176.870 0.034 0.000 1.148 8 L CA 1.356 56.220 54.840 0.041 0.000 0.825 8 L CB -0.518 41.558 42.059 0.029 0.000 0.937 8 L HN 1.018 nan 8.230 nan 0.000 0.450 9 T N -4.911 109.659 114.554 0.027 0.000 3.086 9 T HA 0.249 4.601 4.350 0.002 0.000 0.250 9 T C 1.405 176.120 174.700 0.024 0.000 1.074 9 T CA 0.398 62.511 62.100 0.021 0.000 0.988 9 T CB 0.650 69.527 68.868 0.015 0.000 0.988 9 T HN 0.377 nan 8.240 nan 0.000 0.530 10 G N 1.559 110.379 108.800 0.034 0.000 2.176 10 G HA2 -0.269 3.692 3.960 0.002 0.000 0.253 10 G HA3 -0.269 3.692 3.960 0.002 0.000 0.253 10 G C -0.031 174.877 174.900 0.013 0.000 0.979 10 G CA 0.159 45.278 45.100 0.033 0.000 0.641 10 G HN 0.829 nan 8.290 nan 0.000 0.530 11 K N 1.211 121.617 120.400 0.011 0.000 2.401 11 K HA 0.401 4.722 4.320 0.002 0.000 0.278 11 K C -0.033 176.569 176.600 0.002 0.000 1.018 11 K CA 0.399 56.689 56.287 0.005 0.000 0.981 11 K CB 0.183 32.688 32.500 0.008 0.000 0.933 11 K HN 0.088 nan 8.250 nan 0.000 0.477 12 T N 5.257 119.810 114.554 -0.001 0.000 2.767 12 T HA 0.357 4.708 4.350 0.002 0.000 0.288 12 T C 0.111 174.839 174.700 0.046 0.000 0.963 12 T CA -0.481 61.626 62.100 0.011 0.000 1.019 12 T CB 0.389 69.240 68.868 -0.027 0.000 0.923 12 T HN 0.420 nan 8.240 nan 0.000 0.468 13 I N 2.755 123.366 120.570 0.068 0.000 2.377 13 I HA 0.306 4.477 4.170 0.002 0.000 0.293 13 I C 0.360 176.552 176.117 0.125 0.000 0.987 13 I CA -0.670 60.670 61.300 0.067 0.000 1.185 13 I CB 1.654 39.674 38.000 0.032 0.000 1.341 13 I HN 0.483 nan 8.210 nan 0.000 0.455 14 T N 7.278 121.901 114.554 0.115 0.000 2.771 14 T HA 0.610 4.961 4.350 0.002 0.000 0.281 14 T C -0.226 174.459 174.700 -0.026 0.000 0.982 14 T CA -0.434 61.721 62.100 0.092 0.000 0.978 14 T CB 0.847 69.817 68.868 0.170 0.000 0.930 14 T HN 0.274 nan 8.240 nan 0.000 0.447 15 L N 2.449 123.604 121.223 -0.113 0.000 2.354 15 L HA 0.654 4.996 4.340 0.002 0.000 0.269 15 L C -0.144 176.646 176.870 -0.133 0.000 1.005 15 L CA -1.134 53.646 54.840 -0.101 0.000 0.819 15 L CB 2.125 44.130 42.059 -0.090 0.000 1.311 15 L HN 0.466 nan 8.230 nan 0.000 0.423 16 E N 2.021 122.166 120.200 -0.092 0.000 2.133 16 E HA 0.576 4.927 4.350 0.002 0.000 0.274 16 E C -1.124 175.432 176.600 -0.074 0.000 0.930 16 E CA -0.488 55.860 56.400 -0.088 0.000 0.770 16 E CB 1.592 31.254 29.700 -0.062 0.000 1.104 16 E HN 0.377 nan 8.360 nan 0.000 0.403 17 V N 0.251 120.116 119.914 -0.080 0.000 3.167 17 V HA 0.647 4.768 4.120 0.002 0.000 0.310 17 V C -0.455 175.603 176.094 -0.059 0.000 1.207 17 V CA -1.019 61.241 62.300 -0.066 0.000 1.059 17 V CB 1.881 33.658 31.823 -0.075 0.000 1.079 17 V HN 0.633 nan 8.190 nan 0.000 0.446 18 E N 1.475 121.646 120.200 -0.047 0.000 2.222 18 E HA 0.422 4.773 4.350 0.002 0.000 0.272 18 E C -1.995 174.579 176.600 -0.043 0.000 0.982 18 E CA -1.913 54.462 56.400 -0.041 0.000 0.842 18 E CB 1.982 31.663 29.700 -0.031 0.000 1.144 18 E HN 0.573 nan 8.360 nan 0.000 0.397 19 P HA -0.142 nan 4.420 nan 0.000 0.217 19 P C 0.606 177.887 177.300 -0.033 0.000 1.148 19 P CA 1.284 64.359 63.100 -0.041 0.000 0.828 19 P CB 0.251 31.930 31.700 -0.035 0.000 0.783 20 S N -1.097 114.587 115.700 -0.027 0.000 2.597 20 S HA 0.069 4.540 4.470 0.002 0.000 0.224 20 S C 0.495 175.086 174.600 -0.016 0.000 0.955 20 S CA -0.285 57.902 58.200 -0.021 0.000 0.933 20 S CB -0.543 62.645 63.200 -0.020 0.000 0.788 20 S HN 0.151 nan 8.310 nan 0.000 0.488 21 D N 3.826 124.215 120.400 -0.018 0.000 2.472 21 D HA 0.042 4.684 4.640 0.002 0.000 0.237 21 D C 0.773 177.073 176.300 0.001 0.000 1.141 21 D CA 0.646 54.638 54.000 -0.014 0.000 0.875 21 D CB 0.971 41.757 40.800 -0.023 0.000 1.192 21 D HN 0.321 nan 8.370 nan 0.000 0.450 22 T N -0.173 114.385 114.554 0.007 0.000 2.860 22 T HA 0.102 4.453 4.350 0.002 0.000 0.299 22 T C 1.913 176.630 174.700 0.028 0.000 1.045 22 T CA -0.921 61.194 62.100 0.026 0.000 1.071 22 T CB 0.786 69.667 68.868 0.021 0.000 0.985 22 T HN 0.163 nan 8.240 nan 0.000 0.537 23 I N 0.481 121.082 120.570 0.051 0.000 2.335 23 I HA -0.106 4.065 4.170 0.002 0.000 0.251 23 I C 2.501 178.627 176.117 0.015 0.000 1.129 23 I CA 1.398 62.716 61.300 0.031 0.000 1.402 23 I CB -1.590 36.438 38.000 0.046 0.000 1.069 23 I HN 0.815 nan 8.210 nan 0.000 0.424 24 E N 1.525 121.737 120.200 0.020 0.000 2.085 24 E HA -0.207 4.145 4.350 0.002 0.000 0.194 24 E C 1.917 178.520 176.600 0.004 0.000 0.994 24 E CA 1.427 57.834 56.400 0.011 0.000 0.801 24 E CB -0.066 29.642 29.700 0.013 0.000 0.743 24 E HN 0.373 nan 8.360 nan 0.000 0.453 25 N N -0.455 118.246 118.700 0.002 0.000 2.120 25 N HA -0.122 4.619 4.740 0.002 0.000 0.188 25 N C 1.778 177.281 175.510 -0.011 0.000 1.024 25 N CA 1.270 54.317 53.050 -0.005 0.000 0.852 25 N CB -0.388 38.094 38.487 -0.008 0.000 1.003 25 N HN 0.071 nan 8.380 nan 0.000 0.424 26 V N 1.587 121.493 119.914 -0.013 0.000 2.343 26 V HA -0.198 3.924 4.120 0.002 0.000 0.247 26 V C 2.147 178.231 176.094 -0.015 0.000 1.051 26 V CA 1.454 63.741 62.300 -0.021 0.000 1.036 26 V CB -0.359 31.447 31.823 -0.028 0.000 0.654 26 V HN 0.316 nan 8.190 nan 0.000 0.451 27 K N 0.223 120.618 120.400 -0.009 0.000 2.103 27 K HA -0.167 4.154 4.320 0.002 0.000 0.207 27 K C 2.278 178.875 176.600 -0.005 0.000 1.048 27 K CA 1.518 57.802 56.287 -0.005 0.000 0.930 27 K CB -0.405 32.095 32.500 -0.000 0.000 0.716 27 K HN 0.492 nan 8.250 nan 0.000 0.444 28 A N 1.758 124.575 122.820 -0.005 0.000 1.930 28 A HA -0.180 4.141 4.320 0.002 0.000 0.217 28 A C 1.859 179.438 177.584 -0.007 0.000 1.175 28 A CA 1.434 53.468 52.037 -0.005 0.000 0.627 28 A CB -0.219 18.779 19.000 -0.005 0.000 0.815 28 A HN 0.200 nan 8.150 nan 0.000 0.443 29 K N -0.445 119.949 120.400 -0.011 0.000 2.097 29 K HA 0.020 4.341 4.320 0.002 0.000 0.205 29 K C 1.717 178.311 176.600 -0.010 0.000 1.050 29 K CA 1.349 57.628 56.287 -0.013 0.000 0.938 29 K CB -0.306 32.181 32.500 -0.021 0.000 0.718 29 K HN 0.515 nan 8.250 nan 0.000 0.442 30 I N 1.276 121.840 120.570 -0.009 0.000 2.226 30 I HA -0.305 3.866 4.170 0.002 0.000 0.245 30 I C 2.813 178.929 176.117 -0.001 0.000 1.100 30 I CA 1.201 62.498 61.300 -0.005 0.000 1.374 30 I CB -0.224 37.774 38.000 -0.004 0.000 1.057 30 I HN 0.278 nan 8.210 nan 0.000 0.413 31 Q N 0.968 120.767 119.800 -0.002 0.000 2.061 31 Q HA -0.267 4.074 4.340 0.002 0.000 0.204 31 Q C 1.681 177.681 176.000 -0.000 0.000 0.984 31 Q CA 2.076 57.879 55.803 -0.000 0.000 0.846 31 Q CB 0.040 28.778 28.738 -0.000 0.000 0.902 31 Q HN 0.436 nan 8.270 nan 0.000 0.421 32 D N 0.126 120.524 120.400 -0.002 0.000 2.117 32 D HA -0.138 4.503 4.640 0.002 0.000 0.197 32 D C 1.828 178.128 176.300 -0.000 0.000 0.987 32 D CA 0.984 54.983 54.000 -0.002 0.000 0.829 32 D CB -0.020 40.778 40.800 -0.004 0.000 0.961 32 D HN 0.155 nan 8.370 nan 0.000 0.460 33 K N 0.297 120.697 120.400 -0.000 0.000 2.057 33 K HA -0.052 4.269 4.320 0.002 0.000 0.206 33 K C 1.443 178.046 176.600 0.004 0.000 1.050 33 K CA 0.959 57.247 56.287 0.002 0.000 0.935 33 K CB 0.203 32.705 32.500 0.003 0.000 0.715 33 K HN 0.168 nan 8.250 nan 0.000 0.439 34 E N -1.731 118.471 120.200 0.004 0.000 2.571 34 E HA 0.115 4.466 4.350 0.002 0.000 0.222 34 E C 0.737 177.339 176.600 0.004 0.000 0.904 34 E CA 0.526 56.929 56.400 0.005 0.000 1.157 34 E CB 1.197 30.901 29.700 0.007 0.000 1.158 34 E HN 0.373 nan 8.360 nan 0.000 0.540 35 G N 2.177 110.979 108.800 0.003 0.000 2.148 35 G HA2 -0.286 3.675 3.960 0.002 0.000 0.254 35 G HA3 -0.286 3.675 3.960 0.002 0.000 0.254 35 G C 0.331 175.234 174.900 0.004 0.000 0.981 35 G CA 0.324 45.426 45.100 0.003 0.000 0.670 35 G HN 0.245 nan 8.290 nan 0.000 0.528 36 I N 1.964 122.537 120.570 0.004 0.000 2.396 36 I HA 0.251 4.423 4.170 0.002 0.000 0.289 36 I C -1.831 174.289 176.117 0.004 0.000 1.056 36 I CA -2.144 59.159 61.300 0.005 0.000 1.365 36 I CB 1.041 39.045 38.000 0.006 0.000 1.407 36 I HN -0.138 nan 8.210 nan 0.000 0.509 37 P HA 0.065 nan 4.420 nan 0.000 0.264 37 P C -2.036 175.267 177.300 0.004 0.000 1.193 37 P CA -0.959 62.143 63.100 0.004 0.000 0.763 37 P CB 0.206 31.909 31.700 0.004 0.000 0.810 38 P HA -0.220 nan 4.420 nan 0.000 0.216 38 P C 0.868 178.171 177.300 0.006 0.000 1.150 38 P CA 1.566 64.669 63.100 0.004 0.000 0.843 38 P CB -0.173 31.529 31.700 0.004 0.000 0.787 39 D N -1.811 118.593 120.400 0.006 0.000 2.363 39 D HA -0.128 4.513 4.640 0.002 0.000 0.220 39 D C 1.440 177.744 176.300 0.007 0.000 0.994 39 D CA 0.890 54.894 54.000 0.007 0.000 0.890 39 D CB -0.709 40.094 40.800 0.006 0.000 0.906 39 D HN 0.130 nan 8.370 nan 0.000 0.530 40 Q N -0.225 119.579 119.800 0.007 0.000 2.319 40 Q HA 0.149 4.490 4.340 0.002 0.000 0.209 40 Q C 0.153 176.158 176.000 0.009 0.000 0.884 40 Q CA 0.143 55.950 55.803 0.007 0.000 0.938 40 Q CB 0.524 29.266 28.738 0.007 0.000 1.098 40 Q HN 0.541 nan 8.270 nan 0.000 0.517 41 Q N 1.122 120.927 119.800 0.008 0.000 2.286 41 Q HA 0.350 4.691 4.340 0.002 0.000 0.257 41 Q C -0.329 175.676 176.000 0.009 0.000 0.941 41 Q CA 0.039 55.848 55.803 0.009 0.000 0.912 41 Q CB 1.352 30.094 28.738 0.006 0.000 1.192 41 Q HN -0.042 nan 8.270 nan 0.000 0.410 42 R N 3.387 123.894 120.500 0.011 0.000 2.502 42 R HA 0.467 4.809 4.340 0.002 0.000 0.300 42 R C -1.637 174.670 176.300 0.013 0.000 0.984 42 R CA -0.427 55.678 56.100 0.009 0.000 0.882 42 R CB 0.842 31.148 30.300 0.010 0.000 1.180 42 R HN 0.583 nan 8.270 nan 0.000 0.444 43 L N 5.332 126.556 121.223 0.001 0.000 2.334 43 L HA 0.584 4.925 4.340 0.002 0.000 0.276 43 L C -0.583 176.285 176.870 -0.003 0.000 1.014 43 L CA -1.021 53.822 54.840 0.005 0.000 0.815 43 L CB 1.898 43.945 42.059 -0.020 0.000 1.268 43 L HN 0.493 nan 8.230 nan 0.000 0.428 44 I N 2.755 123.355 120.570 0.050 0.000 2.545 44 I HA 0.383 4.554 4.170 0.002 0.000 0.292 44 I C -0.990 175.219 176.117 0.153 0.000 1.040 44 I CA -0.484 60.848 61.300 0.053 0.000 1.068 44 I CB 1.910 39.937 38.000 0.044 0.000 1.251 44 I HN 0.356 nan 8.210 nan 0.000 0.424 45 F N 5.443 125.361 119.950 -0.053 0.000 2.507 45 F HA 0.683 5.210 4.527 0.001 0.000 0.328 45 F C 0.652 176.460 175.800 0.013 0.000 1.136 45 F CA -0.642 57.355 58.000 -0.004 0.000 0.930 45 F CB 1.565 40.536 39.000 -0.048 0.000 1.166 45 F HN 0.742 nan 8.300 nan 0.000 0.436 46 A N 4.081 126.527 122.820 -0.623 0.000 2.687 46 A HA 0.137 4.458 4.320 0.002 0.000 0.299 46 A C 1.660 179.085 177.584 -0.264 0.000 1.497 46 A CA 1.424 53.114 52.037 -0.578 0.000 0.751 46 A CB -2.191 16.243 19.000 -0.943 0.000 1.048 46 A HN 2.737 nan 8.150 nan 0.000 0.464 47 G N -1.819 106.888 108.800 -0.155 0.000 2.189 47 G HA2 -0.314 3.648 3.960 0.002 0.000 0.267 47 G HA3 -0.314 3.648 3.960 0.002 0.000 0.267 47 G C 0.096 174.968 174.900 -0.047 0.000 0.975 47 G CA 1.226 46.273 45.100 -0.088 0.000 0.644 47 G HN 1.230 nan 8.290 nan 0.000 0.537 48 K N 0.393 120.773 120.400 -0.033 0.000 2.185 48 K HA 0.430 4.751 4.320 0.002 0.000 0.269 48 K C 0.261 176.848 176.600 -0.023 0.000 0.987 48 K CA -0.557 55.739 56.287 0.015 0.000 0.865 48 K CB 1.544 34.101 32.500 0.096 0.000 1.090 48 K HN 0.284 nan 8.250 nan 0.000 0.450 49 Q N 3.575 123.369 119.800 -0.009 0.000 2.296 49 Q HA 0.155 4.497 4.340 0.002 0.000 0.262 49 Q C -0.898 175.041 176.000 -0.101 0.000 0.981 49 Q CA -0.240 55.543 55.803 -0.033 0.000 0.905 49 Q CB 0.534 29.275 28.738 0.006 0.000 1.186 49 Q HN 0.458 nan 8.270 nan 0.000 0.399 50 L N 3.930 125.034 121.223 -0.198 0.000 2.292 50 L HA 0.368 4.710 4.340 0.002 0.000 0.284 50 L C -0.051 176.789 176.870 -0.051 0.000 1.065 50 L CA -0.357 54.264 54.840 -0.365 0.000 0.806 50 L CB 1.129 42.931 42.059 -0.427 0.000 1.175 50 L HN 0.604 nan 8.230 nan 0.000 0.431 51 E N 1.376 121.654 120.200 0.130 0.000 2.231 51 E HA 0.097 4.448 4.350 0.002 0.000 0.277 51 E C -0.297 176.371 176.600 0.115 0.000 0.999 51 E CA -0.669 55.807 56.400 0.128 0.000 0.827 51 E CB 1.728 31.524 29.700 0.161 0.000 1.101 51 E HN 0.520 nan 8.360 nan 0.000 0.393 52 D N 2.051 122.491 120.400 0.067 0.000 2.149 52 D HA -0.127 4.514 4.640 0.002 0.000 0.198 52 D C 1.709 178.042 176.300 0.055 0.000 0.990 52 D CA 1.283 55.313 54.000 0.050 0.000 0.839 52 D CB -0.057 40.762 40.800 0.031 0.000 0.948 52 D HN 0.648 nan 8.370 nan 0.000 0.460 53 G N -0.602 108.232 108.800 0.056 0.000 2.985 53 G HA2 -0.048 3.913 3.960 0.002 0.000 0.209 53 G HA3 -0.048 3.913 3.960 0.002 0.000 0.209 53 G C 0.798 175.725 174.900 0.045 0.000 1.165 53 G CA -0.197 44.928 45.100 0.041 0.000 0.776 53 G HN -0.005 nan 8.290 nan 0.000 0.541 54 R N 0.319 120.868 120.500 0.083 0.000 2.553 54 R HA 0.461 4.803 4.340 0.002 0.000 0.263 54 R C 0.405 176.759 176.300 0.090 0.000 1.066 54 R CA -0.126 56.011 56.100 0.062 0.000 1.135 54 R CB 0.586 30.924 30.300 0.063 0.000 1.148 54 R HN 0.219 nan 8.270 nan 0.000 0.558 55 T N -2.595 111.976 114.554 0.028 0.000 2.952 55 T HA 0.335 4.687 4.350 0.002 0.000 0.286 55 T C 1.738 176.497 174.700 0.098 0.000 1.024 55 T CA -0.859 61.266 62.100 0.042 0.000 1.029 55 T CB 0.826 69.689 68.868 -0.008 0.000 1.094 55 T HN 0.414 nan 8.240 nan 0.000 0.515 56 L N 1.259 122.524 121.223 0.070 0.000 2.046 56 L HA -0.099 4.242 4.340 0.002 0.000 0.208 56 L C 3.164 180.051 176.870 0.028 0.000 1.077 56 L CA 1.719 56.594 54.840 0.058 0.000 0.747 56 L CB -0.868 41.168 42.059 -0.038 0.000 0.896 56 L HN 0.939 nan 8.230 nan 0.000 0.432 57 S N -1.079 114.612 115.700 -0.014 0.000 2.399 57 S HA -0.203 4.269 4.470 0.002 0.000 0.231 57 S C 1.559 176.125 174.600 -0.055 0.000 1.022 57 S CA 1.246 59.427 58.200 -0.031 0.000 0.983 57 S CB -0.483 62.697 63.200 -0.034 0.000 0.803 57 S HN 0.375 nan 8.310 nan 0.000 0.480 58 D N 0.902 121.228 120.400 -0.124 0.000 2.221 58 D HA -0.086 4.556 4.640 0.002 0.000 0.204 58 D C 0.875 176.972 176.300 -0.339 0.000 0.982 58 D CA 1.172 55.003 54.000 -0.281 0.000 0.857 58 D CB -0.297 40.222 40.800 -0.469 0.000 0.934 58 D HN 0.672 nan 8.370 nan 0.000 0.475 59 Y N -0.339 119.970 120.300 0.015 0.000 2.485 59 Y HA 0.122 4.673 4.550 0.001 0.000 0.260 59 Y C 0.445 176.401 175.900 0.094 0.000 1.173 59 Y CA -0.529 57.613 58.100 0.071 0.000 1.252 59 Y CB 0.247 38.751 38.460 0.073 0.000 1.123 59 Y HN -0.227 nan 8.280 nan 0.000 0.524 60 N N 0.843 119.618 118.700 0.126 0.000 2.725 60 N HA -0.213 4.528 4.740 0.002 0.000 0.249 60 N C -0.712 174.812 175.510 0.024 0.000 1.103 60 N CA 0.645 53.758 53.050 0.105 0.000 0.707 60 N CB -1.498 37.092 38.487 0.173 0.000 1.043 60 N HN 0.376 nan 8.380 nan 0.000 0.553 61 I N 0.946 121.407 120.570 -0.182 0.000 2.471 61 I HA 0.015 4.186 4.170 0.002 0.000 0.286 61 I C 1.158 177.145 176.117 -0.217 0.000 1.079 61 I CA 0.085 61.095 61.300 -0.484 0.000 1.398 61 I CB 0.610 38.278 38.000 -0.555 0.000 1.403 61 I HN 0.199 nan 8.210 nan 0.000 0.530 62 Q N 5.912 125.617 119.800 -0.158 0.000 2.873 62 Q HA 0.489 4.830 4.340 0.002 0.000 0.297 62 Q C -1.035 174.926 176.000 -0.065 0.000 1.064 62 Q CA -1.361 54.403 55.803 -0.066 0.000 0.816 62 Q CB 0.958 29.697 28.738 0.002 0.000 1.481 62 Q HN 0.482 nan 8.270 nan 0.000 0.488 63 K N 0.536 120.913 120.400 -0.039 0.000 2.484 63 K HA 0.019 4.340 4.320 0.002 0.000 0.280 63 K C -0.564 176.031 176.600 -0.009 0.000 1.013 63 K CA 0.409 56.667 56.287 -0.048 0.000 1.029 63 K CB 0.284 32.769 32.500 -0.026 0.000 0.902 63 K HN 0.712 nan 8.250 nan 0.000 0.481 64 E N -0.420 119.750 120.200 -0.051 0.000 3.628 64 E HA -0.202 4.149 4.350 0.002 0.000 0.309 64 E C -0.749 175.974 176.600 0.205 0.000 0.839 64 E CA 0.814 57.280 56.400 0.111 0.000 1.123 64 E CB -1.756 28.099 29.700 0.259 0.000 1.568 64 E HN 0.755 nan 8.360 nan 0.000 0.440 65 S N 0.774 116.524 115.700 0.083 0.000 2.563 65 S HA 0.182 4.653 4.470 0.002 0.000 0.284 65 S C 0.368 175.085 174.600 0.196 0.000 1.331 65 S CA 0.404 58.696 58.200 0.154 0.000 1.047 65 S CB 1.038 64.195 63.200 -0.071 0.000 0.859 65 S HN 0.174 nan 8.310 nan 0.000 0.514 66 T N 3.821 118.551 114.554 0.294 0.000 2.792 66 T HA 0.499 4.850 4.350 0.002 0.000 0.280 66 T C -0.335 174.484 174.700 0.197 0.000 0.990 66 T CA -0.521 61.705 62.100 0.210 0.000 0.960 66 T CB 0.417 69.369 68.868 0.139 0.000 0.939 66 T HN 0.333 nan 8.240 nan 0.000 0.439 67 L N 3.174 124.432 121.223 0.058 0.000 2.334 67 L HA 0.583 4.924 4.340 0.002 0.000 0.272 67 L C 0.101 176.900 176.870 -0.118 0.000 1.020 67 L CA -1.128 53.760 54.840 0.081 0.000 0.812 67 L CB 1.196 43.273 42.059 0.029 0.000 1.264 67 L HN 0.537 nan 8.230 nan 0.000 0.439 68 H N 2.334 121.446 119.070 0.071 0.000 2.529 68 H HA 0.412 4.969 4.556 0.002 0.000 0.348 68 H C -0.712 174.630 175.328 0.024 0.000 1.079 68 H CA -0.661 55.413 56.048 0.043 0.000 1.198 68 H CB 2.488 32.269 29.762 0.031 0.000 1.521 68 H HN 0.345 nan 8.280 nan 0.000 0.514 69 L N 3.692 124.980 121.223 0.108 0.000 2.367 69 L HA 0.221 4.562 4.340 0.002 0.000 0.275 69 L C 0.458 177.375 176.870 0.078 0.000 1.129 69 L CA -0.360 54.522 54.840 0.071 0.000 0.839 69 L CB 0.713 42.797 42.059 0.043 0.000 1.133 69 L HN 0.339 nan 8.230 nan 0.000 0.453 70 V N 1.406 121.351 119.914 0.051 0.000 3.141 70 V HA 0.548 4.669 4.120 0.002 0.000 0.312 70 V C 0.022 176.128 176.094 0.021 0.000 1.157 70 V CA -1.171 61.150 62.300 0.035 0.000 1.041 70 V CB 1.743 33.580 31.823 0.024 0.000 1.071 70 V HN 0.568 nan 8.190 nan 0.000 0.441 71 L N 0.000 121.231 121.223 0.014 0.000 0.000 71 L HA 0.000 4.341 4.340 0.002 0.000 0.000 71 L CA 0.000 54.846 54.840 0.009 0.000 0.000 71 L CB 0.000 42.063 42.059 0.006 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000