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 2wx0_1_B 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 0.000 176.225 176.300 -0.124 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.000 1 M CB 0.000 32.548 32.600 -0.087 0.000 0.000 2 Q N 2.410 122.106 119.800 -0.173 0.000 2.309 2 Q HA 0.880 5.222 4.340 0.005 0.000 0.264 2 Q C -1.252 174.503 176.000 -0.409 0.000 1.008 2 Q CA -0.901 54.741 55.803 -0.267 0.000 0.853 2 Q CB 2.653 31.223 28.738 -0.279 0.000 1.314 2 Q HN 0.835 nan 8.270 nan 0.000 0.448 3 I N -1.799 118.496 120.570 -0.460 0.000 3.206 3 I HA 0.699 4.872 4.170 0.005 0.000 0.313 3 I C -1.358 174.359 176.117 -0.665 0.000 1.103 3 I CA -1.508 59.468 61.300 -0.540 0.000 0.985 3 I CB 1.822 39.652 38.000 -0.284 0.000 1.240 3 I HN 0.594 nan 8.210 nan 0.000 0.464 4 F N 1.294 121.201 119.950 -0.071 0.000 2.538 4 F HA 0.748 5.277 4.527 0.003 0.000 0.325 4 F C -0.377 175.366 175.800 -0.095 0.000 1.066 4 F CA -1.094 56.863 58.000 -0.071 0.000 0.946 4 F CB 2.161 41.122 39.000 -0.064 0.000 1.199 4 F HN 0.083 nan 8.300 nan 0.000 0.473 5 V N 2.057 122.034 119.914 0.104 0.000 2.482 5 V HA 0.362 4.485 4.120 0.005 0.000 0.295 5 V C -0.691 175.389 176.094 -0.024 0.000 1.026 5 V CA -1.021 61.281 62.300 0.003 0.000 0.856 5 V CB 1.684 33.503 31.823 -0.007 0.000 1.001 5 V HN 0.661 nan 8.190 nan 0.000 0.424 6 K N 3.057 123.386 120.400 -0.118 0.000 2.274 6 K HA 0.628 4.951 4.320 0.005 0.000 0.262 6 K C 0.330 176.910 176.600 -0.033 0.000 0.961 6 K CA -0.372 55.844 56.287 -0.118 0.000 0.833 6 K CB 1.620 33.966 32.500 -0.256 0.000 1.102 6 K HN 0.882 nan 8.250 nan 0.000 0.436 7 T N 0.414 114.976 114.554 0.013 0.000 2.788 7 T HA 0.186 4.539 4.350 0.005 0.000 0.280 7 T C 1.590 176.333 174.700 0.072 0.000 0.984 7 T CA -0.724 61.403 62.100 0.045 0.000 0.972 7 T CB 0.538 69.423 68.868 0.027 0.000 1.039 7 T HN 0.550 nan 8.240 nan 0.000 0.530 8 L N 0.813 122.076 121.223 0.066 0.000 2.191 8 L HA -0.081 4.261 4.340 0.005 0.000 0.212 8 L C 3.139 180.035 176.870 0.043 0.000 1.103 8 L CA 1.817 56.694 54.840 0.061 0.000 0.769 8 L CB -1.088 40.995 42.059 0.040 0.000 0.908 8 L HN 1.016 nan 8.230 nan 0.000 0.438 9 T N -3.831 110.742 114.554 0.031 0.000 2.995 9 T HA 0.033 4.386 4.350 0.005 0.000 0.269 9 T C 1.528 176.240 174.700 0.020 0.000 1.091 9 T CA 0.962 63.074 62.100 0.021 0.000 1.128 9 T CB 0.241 69.117 68.868 0.014 0.000 0.891 9 T HN 0.512 nan 8.240 nan 0.000 0.492 10 G N 1.204 110.019 108.800 0.025 0.000 2.201 10 G HA2 -0.232 3.731 3.960 0.005 0.000 0.212 10 G HA3 -0.232 3.731 3.960 0.005 0.000 0.212 10 G C 0.032 174.931 174.900 -0.003 0.000 0.994 10 G CA 0.032 45.141 45.100 0.015 0.000 0.644 10 G HN 0.858 nan 8.290 nan 0.000 0.508 11 K N 1.816 122.217 120.400 0.002 0.000 2.453 11 K HA 0.359 4.682 4.320 0.005 0.000 0.280 11 K C -0.310 176.286 176.600 -0.006 0.000 1.045 11 K CA 0.774 57.059 56.287 -0.002 0.000 1.059 11 K CB 0.033 32.536 32.500 0.004 0.000 0.901 11 K HN 0.109 nan 8.250 nan 0.000 0.475 12 T N 5.520 120.067 114.554 -0.011 0.000 2.829 12 T HA 0.437 4.790 4.350 0.005 0.000 0.282 12 T C -0.026 174.696 174.700 0.038 0.000 0.990 12 T CA -0.574 61.525 62.100 -0.001 0.000 1.028 12 T CB 0.710 69.552 68.868 -0.044 0.000 0.951 12 T HN 0.476 nan 8.240 nan 0.000 0.460 13 I N 2.091 122.698 120.570 0.062 0.000 2.530 13 I HA 0.359 4.532 4.170 0.005 0.000 0.297 13 I C 0.110 176.290 176.117 0.104 0.000 1.011 13 I CA -0.675 60.661 61.300 0.060 0.000 1.107 13 I CB 2.121 40.138 38.000 0.027 0.000 1.285 13 I HN 0.516 nan 8.210 nan 0.000 0.436 14 T N 6.765 121.365 114.554 0.077 0.000 2.770 14 T HA 0.599 4.952 4.350 0.005 0.000 0.283 14 T C -0.303 174.375 174.700 -0.037 0.000 0.988 14 T CA -0.478 61.647 62.100 0.041 0.000 0.957 14 T CB 0.644 69.556 68.868 0.072 0.000 0.930 14 T HN 0.242 nan 8.240 nan 0.000 0.443 15 L N 2.504 123.666 121.223 -0.101 0.000 2.342 15 L HA 0.564 4.907 4.340 0.005 0.000 0.271 15 L C 0.178 176.973 176.870 -0.125 0.000 1.008 15 L CA -1.125 53.658 54.840 -0.094 0.000 0.818 15 L CB 1.696 43.702 42.059 -0.087 0.000 1.296 15 L HN 0.413 nan 8.230 nan 0.000 0.427 16 E N 2.908 123.055 120.200 -0.090 0.000 2.134 16 E HA 0.498 4.850 4.350 0.005 0.000 0.278 16 E C -0.840 175.713 176.600 -0.078 0.000 0.959 16 E CA -0.208 56.139 56.400 -0.089 0.000 0.783 16 E CB 2.357 32.018 29.700 -0.064 0.000 1.095 16 E HN 0.412 nan 8.360 nan 0.000 0.399 17 V N -0.147 119.715 119.914 -0.087 0.000 3.114 17 V HA 0.555 4.678 4.120 0.005 0.000 0.308 17 V C -0.424 175.632 176.094 -0.064 0.000 1.168 17 V CA -1.073 61.183 62.300 -0.073 0.000 1.015 17 V CB 2.552 34.324 31.823 -0.085 0.000 1.050 17 V HN 0.314 nan 8.190 nan 0.000 0.433 18 E N 2.174 122.345 120.200 -0.049 0.000 2.242 18 E HA 0.448 4.801 4.350 0.005 0.000 0.275 18 E C -2.228 174.347 176.600 -0.041 0.000 1.002 18 E CA -2.412 53.964 56.400 -0.041 0.000 0.841 18 E CB 1.813 31.495 29.700 -0.030 0.000 1.109 18 E HN 0.526 nan 8.360 nan 0.000 0.394 19 P HA -0.112 nan 4.420 nan 0.000 0.228 19 P C 1.009 178.298 177.300 -0.019 0.000 1.151 19 P CA 1.089 64.170 63.100 -0.032 0.000 0.770 19 P CB 0.265 31.950 31.700 -0.026 0.000 0.786 20 S N -2.893 112.797 115.700 -0.018 0.000 2.528 20 S HA 0.020 4.493 4.470 0.005 0.000 0.219 20 S C 0.725 175.320 174.600 -0.008 0.000 0.985 20 S CA -0.137 58.056 58.200 -0.012 0.000 0.914 20 S CB -0.762 62.431 63.200 -0.012 0.000 0.776 20 S HN 0.008 nan 8.310 nan 0.000 0.526 21 D N 3.698 124.090 120.400 -0.013 0.000 2.443 21 D HA 0.196 4.838 4.640 0.005 0.000 0.239 21 D C 0.868 177.170 176.300 0.003 0.000 1.136 21 D CA 0.605 54.599 54.000 -0.010 0.000 0.879 21 D CB 1.109 41.896 40.800 -0.022 0.000 1.195 21 D HN 0.500 nan 8.370 nan 0.000 0.443 22 T N -0.995 113.564 114.554 0.009 0.000 2.754 22 T HA 0.138 4.491 4.350 0.005 0.000 0.286 22 T C 1.609 176.324 174.700 0.025 0.000 0.997 22 T CA -0.781 61.335 62.100 0.026 0.000 0.982 22 T CB 0.626 69.509 68.868 0.025 0.000 1.027 22 T HN 0.129 nan 8.240 nan 0.000 0.529 23 I N 0.705 121.302 120.570 0.044 0.000 2.546 23 I HA -0.027 4.146 4.170 0.005 0.000 0.255 23 I C 2.430 178.554 176.117 0.011 0.000 1.163 23 I CA 1.045 62.359 61.300 0.024 0.000 1.457 23 I CB -1.505 36.519 38.000 0.039 0.000 1.092 23 I HN 0.786 nan 8.210 nan 0.000 0.434 24 E N 0.815 121.025 120.200 0.017 0.000 2.047 24 E HA -0.197 4.156 4.350 0.005 0.000 0.191 24 E C 1.851 178.452 176.600 0.002 0.000 0.987 24 E CA 0.966 57.372 56.400 0.009 0.000 0.799 24 E CB -0.133 29.574 29.700 0.012 0.000 0.752 24 E HN 0.450 nan 8.360 nan 0.000 0.449 25 N N 0.748 119.449 118.700 0.000 0.000 2.061 25 N HA -0.151 4.591 4.740 0.005 0.000 0.193 25 N C 1.967 177.469 175.510 -0.013 0.000 1.030 25 N CA 1.006 54.052 53.050 -0.006 0.000 0.856 25 N CB -0.457 38.025 38.487 -0.008 0.000 1.023 25 N HN 0.009 nan 8.380 nan 0.000 0.424 26 V N 1.509 121.413 119.914 -0.016 0.000 2.427 26 V HA -0.174 3.949 4.120 0.005 0.000 0.248 26 V C 2.141 178.222 176.094 -0.021 0.000 1.051 26 V CA 1.424 63.708 62.300 -0.026 0.000 1.048 26 V CB -0.319 31.481 31.823 -0.038 0.000 0.666 26 V HN 0.323 nan 8.190 nan 0.000 0.456 27 K N 0.293 120.685 120.400 -0.014 0.000 2.097 27 K HA -0.103 4.220 4.320 0.005 0.000 0.206 27 K C 2.289 178.884 176.600 -0.008 0.000 1.049 27 K CA 1.402 57.683 56.287 -0.009 0.000 0.933 27 K CB -0.379 32.118 32.500 -0.004 0.000 0.717 27 K HN 0.474 nan 8.250 nan 0.000 0.442 28 A N 1.898 124.714 122.820 -0.007 0.000 1.933 28 A HA -0.193 4.130 4.320 0.005 0.000 0.218 28 A C 1.853 179.431 177.584 -0.009 0.000 1.175 28 A CA 1.496 53.529 52.037 -0.006 0.000 0.628 28 A CB -0.254 18.743 19.000 -0.006 0.000 0.814 28 A HN 0.192 nan 8.150 nan 0.000 0.444 29 K N -0.287 120.105 120.400 -0.013 0.000 2.097 29 K HA -0.009 4.314 4.320 0.005 0.000 0.206 29 K C 1.672 178.264 176.600 -0.013 0.000 1.049 29 K CA 1.472 57.749 56.287 -0.016 0.000 0.933 29 K CB -0.331 32.155 32.500 -0.023 0.000 0.717 29 K HN 0.540 nan 8.250 nan 0.000 0.442 30 I N 1.089 121.651 120.570 -0.013 0.000 2.394 30 I HA -0.275 3.898 4.170 0.005 0.000 0.251 30 I C 2.771 178.885 176.117 -0.005 0.000 1.136 30 I CA 1.129 62.424 61.300 -0.009 0.000 1.425 30 I CB -0.241 37.754 38.000 -0.008 0.000 1.079 30 I HN 0.293 nan 8.210 nan 0.000 0.425 31 Q N 1.158 120.955 119.800 -0.005 0.000 2.079 31 Q HA -0.232 4.110 4.340 0.005 0.000 0.200 31 Q C 1.661 177.660 176.000 -0.002 0.000 0.974 31 Q CA 1.851 57.653 55.803 -0.002 0.000 0.840 31 Q CB 0.096 28.833 28.738 -0.002 0.000 0.898 31 Q HN 0.380 nan 8.270 nan 0.000 0.430 32 D N 0.492 120.890 120.400 -0.004 0.000 2.104 32 D HA -0.154 4.488 4.640 0.005 0.000 0.194 32 D C 1.702 178.000 176.300 -0.003 0.000 0.994 32 D CA 1.498 55.496 54.000 -0.004 0.000 0.830 32 D CB 0.047 40.843 40.800 -0.006 0.000 0.959 32 D HN 0.281 nan 8.370 nan 0.000 0.452 33 K N -0.100 120.297 120.400 -0.004 0.000 2.116 33 K HA -0.009 4.314 4.320 0.005 0.000 0.203 33 K C 1.508 178.108 176.600 0.000 0.000 1.052 33 K CA 0.790 57.076 56.287 -0.002 0.000 0.952 33 K CB 0.255 32.753 32.500 -0.003 0.000 0.729 33 K HN 0.044 nan 8.250 nan 0.000 0.446 34 E N -1.032 119.168 120.200 0.000 0.000 2.465 34 E HA 0.079 4.432 4.350 0.005 0.000 0.209 34 E C 1.047 177.648 176.600 0.002 0.000 0.951 34 E CA 0.569 56.970 56.400 0.002 0.000 0.997 34 E CB 1.176 30.878 29.700 0.003 0.000 1.025 34 E HN 0.398 nan 8.360 nan 0.000 0.500 35 G N 2.149 110.950 108.800 0.001 0.000 2.168 35 G HA2 -0.301 3.662 3.960 0.005 0.000 0.263 35 G HA3 -0.301 3.662 3.960 0.005 0.000 0.263 35 G C 0.353 175.254 174.900 0.002 0.000 0.977 35 G CA 0.475 45.576 45.100 0.001 0.000 0.659 35 G HN 0.263 nan 8.290 nan 0.000 0.533 36 I N 2.168 122.739 120.570 0.002 0.000 2.396 36 I HA 0.293 4.466 4.170 0.005 0.000 0.289 36 I C -1.818 174.300 176.117 0.002 0.000 1.056 36 I CA -2.212 59.090 61.300 0.003 0.000 1.365 36 I CB 1.028 39.030 38.000 0.004 0.000 1.407 36 I HN -0.127 nan 8.210 nan 0.000 0.509 37 P HA 0.131 nan 4.420 nan 0.000 0.271 37 P C -2.108 175.193 177.300 0.003 0.000 1.216 37 P CA -1.347 61.755 63.100 0.003 0.000 0.776 37 P CB 0.193 31.895 31.700 0.003 0.000 0.881 38 P HA -0.208 nan 4.420 nan 0.000 0.216 38 P C 0.887 178.190 177.300 0.005 0.000 1.150 38 P CA 1.562 64.664 63.100 0.003 0.000 0.843 38 P CB -0.257 31.445 31.700 0.003 0.000 0.787 39 D N -0.856 119.547 120.400 0.005 0.000 2.348 39 D HA -0.150 4.493 4.640 0.005 0.000 0.216 39 D C 1.328 177.632 176.300 0.007 0.000 0.970 39 D CA 0.778 54.782 54.000 0.006 0.000 0.889 39 D CB -0.481 40.323 40.800 0.006 0.000 0.912 39 D HN 0.329 nan 8.370 nan 0.000 0.524 40 Q N -0.201 119.603 119.800 0.006 0.000 2.282 40 Q HA 0.131 4.474 4.340 0.005 0.000 0.206 40 Q C 0.141 176.146 176.000 0.008 0.000 0.878 40 Q CA -0.029 55.778 55.803 0.007 0.000 0.944 40 Q CB 0.766 29.508 28.738 0.006 0.000 1.100 40 Q HN 0.309 nan 8.270 nan 0.000 0.509 41 Q N 0.867 120.672 119.800 0.007 0.000 2.257 41 Q HA 0.411 4.754 4.340 0.005 0.000 0.255 41 Q C -0.750 175.255 176.000 0.008 0.000 0.920 41 Q CA -0.190 55.617 55.803 0.007 0.000 0.927 41 Q CB 1.419 30.160 28.738 0.004 0.000 1.229 41 Q HN 0.001 nan 8.270 nan 0.000 0.433 42 R N 2.446 122.953 120.500 0.011 0.000 2.360 42 R HA 0.455 4.797 4.340 0.005 0.000 0.318 42 R C -0.877 175.433 176.300 0.015 0.000 0.950 42 R CA -0.402 55.705 56.100 0.011 0.000 0.837 42 R CB 1.185 31.493 30.300 0.013 0.000 1.165 42 R HN 0.419 nan 8.270 nan 0.000 0.458 43 L N 4.716 125.940 121.223 0.002 0.000 2.325 43 L HA 0.583 4.925 4.340 0.005 0.000 0.279 43 L C -0.253 176.621 176.870 0.008 0.000 1.054 43 L CA -0.666 54.176 54.840 0.004 0.000 0.804 43 L CB 1.251 43.292 42.059 -0.031 0.000 1.200 43 L HN 0.509 nan 8.230 nan 0.000 0.436 44 I N 2.819 123.430 120.570 0.068 0.000 2.534 44 I HA 0.377 4.549 4.170 0.005 0.000 0.288 44 I C -1.390 174.853 176.117 0.211 0.000 1.077 44 I CA -0.375 60.977 61.300 0.087 0.000 1.051 44 I CB 2.470 40.512 38.000 0.071 0.000 1.234 44 I HN 0.339 nan 8.210 nan 0.000 0.425 45 F N 6.090 126.021 119.950 -0.032 0.000 2.607 45 F HA 0.651 5.180 4.527 0.003 0.000 0.322 45 F C 0.393 176.198 175.800 0.008 0.000 1.176 45 F CA -0.495 57.508 58.000 0.005 0.000 0.977 45 F CB 1.767 40.742 39.000 -0.041 0.000 1.242 45 F HN 0.644 nan 8.300 nan 0.000 0.465 46 A N 3.812 126.300 122.820 -0.554 0.000 2.791 46 A HA 0.198 4.521 4.320 0.005 0.000 0.292 46 A C 1.570 179.043 177.584 -0.185 0.000 1.487 46 A CA 1.399 53.168 52.037 -0.445 0.000 0.760 46 A CB -2.174 16.489 19.000 -0.561 0.000 1.031 46 A HN 2.752 nan 8.150 nan 0.000 0.503 47 G N -2.047 106.678 108.800 -0.125 0.000 2.153 47 G HA2 -0.233 3.730 3.960 0.005 0.000 0.252 47 G HA3 -0.233 3.730 3.960 0.005 0.000 0.252 47 G C -0.049 174.828 174.900 -0.038 0.000 0.994 47 G CA 1.060 46.115 45.100 -0.076 0.000 0.698 47 G HN 1.216 nan 8.290 nan 0.000 0.521 48 K N 0.048 120.435 120.400 -0.022 0.000 2.443 48 K HA 0.396 4.719 4.320 0.005 0.000 0.252 48 K C -0.018 176.578 176.600 -0.006 0.000 0.933 48 K CA -0.783 55.508 56.287 0.007 0.000 0.792 48 K CB 1.957 34.488 32.500 0.051 0.000 1.185 48 K HN 0.407 nan 8.250 nan 0.000 0.425 49 Q N 3.586 123.385 119.800 -0.001 0.000 2.313 49 Q HA 0.201 4.544 4.340 0.005 0.000 0.266 49 Q C -0.515 175.455 176.000 -0.050 0.000 0.989 49 Q CA -0.240 55.553 55.803 -0.017 0.000 0.890 49 Q CB 0.544 29.283 28.738 0.003 0.000 1.200 49 Q HN 0.467 nan 8.270 nan 0.000 0.396 50 L N 3.052 124.195 121.223 -0.133 0.000 2.436 50 L HA 0.240 4.583 4.340 0.005 0.000 0.265 50 L C 0.351 177.210 176.870 -0.018 0.000 1.168 50 L CA -0.540 54.145 54.840 -0.258 0.000 0.815 50 L CB 0.636 42.445 42.059 -0.417 0.000 1.109 50 L HN 0.634 nan 8.230 nan 0.000 0.462 51 E N 1.092 121.382 120.200 0.150 0.000 2.249 51 E HA 0.058 4.411 4.350 0.005 0.000 0.280 51 E C 0.098 176.770 176.600 0.121 0.000 1.016 51 E CA -0.381 56.115 56.400 0.160 0.000 0.830 51 E CB 1.407 31.235 29.700 0.214 0.000 1.081 51 E HN 0.439 nan 8.360 nan 0.000 0.395 52 D N 2.775 123.217 120.400 0.071 0.000 2.106 52 D HA -0.153 4.489 4.640 0.005 0.000 0.191 52 D C 1.699 178.034 176.300 0.059 0.000 0.997 52 D CA 1.799 55.830 54.000 0.051 0.000 0.834 52 D CB -0.079 40.742 40.800 0.034 0.000 0.956 52 D HN 0.701 nan 8.370 nan 0.000 0.448 53 G N 0.174 109.009 108.800 0.060 0.000 2.403 53 G HA2 -0.173 3.790 3.960 0.005 0.000 0.216 53 G HA3 -0.173 3.790 3.960 0.005 0.000 0.216 53 G C 1.036 175.970 174.900 0.057 0.000 1.154 53 G CA 0.028 45.157 45.100 0.047 0.000 0.784 53 G HN 0.163 nan 8.290 nan 0.000 0.538 54 R N 0.368 120.924 120.500 0.093 0.000 2.873 54 R HA 0.344 4.687 4.340 0.005 0.000 0.267 54 R C 0.985 177.354 176.300 0.115 0.000 1.009 54 R CA 0.902 57.057 56.100 0.091 0.000 1.152 54 R CB 0.234 30.625 30.300 0.153 0.000 1.047 54 R HN 0.354 nan 8.270 nan 0.000 0.470 55 T N -1.977 112.618 114.554 0.069 0.000 2.938 55 T HA 0.322 4.675 4.350 0.005 0.000 0.285 55 T C 1.360 176.145 174.700 0.142 0.000 1.028 55 T CA -0.949 61.197 62.100 0.076 0.000 1.005 55 T CB 0.767 69.648 68.868 0.020 0.000 1.157 55 T HN 0.391 nan 8.240 nan 0.000 0.550 56 L N 0.910 122.185 121.223 0.086 0.000 2.083 56 L HA -0.047 4.295 4.340 0.005 0.000 0.209 56 L C 2.988 179.901 176.870 0.072 0.000 1.083 56 L CA 1.618 56.501 54.840 0.072 0.000 0.752 56 L CB -0.596 41.449 42.059 -0.023 0.000 0.899 56 L HN 0.923 nan 8.230 nan 0.000 0.433 57 S N -2.031 113.688 115.700 0.032 0.000 2.496 57 S HA -0.081 4.392 4.470 0.005 0.000 0.224 57 S C 1.355 175.956 174.600 0.001 0.000 0.996 57 S CA 0.445 58.656 58.200 0.019 0.000 0.927 57 S CB -0.223 62.977 63.200 -0.000 0.000 0.774 57 S HN 0.301 nan 8.310 nan 0.000 0.524 58 D N 0.907 121.281 120.400 -0.044 0.000 2.263 58 D HA -0.023 4.620 4.640 0.005 0.000 0.208 58 D C 0.410 176.545 176.300 -0.274 0.000 0.971 58 D CA 1.031 54.918 54.000 -0.188 0.000 0.867 58 D CB -0.256 40.361 40.800 -0.305 0.000 0.929 58 D HN 0.642 nan 8.370 nan 0.000 0.492 59 Y N -0.165 120.164 120.300 0.047 0.000 2.584 59 Y HA 0.188 4.740 4.550 0.004 0.000 0.254 59 Y C 0.612 176.600 175.900 0.148 0.000 1.177 59 Y CA -0.478 57.687 58.100 0.108 0.000 1.216 59 Y CB -0.215 38.319 38.460 0.124 0.000 1.172 59 Y HN -0.122 nan 8.280 nan 0.000 0.529 60 N N 1.464 120.272 118.700 0.180 0.000 2.701 60 N HA -0.246 4.497 4.740 0.005 0.000 0.250 60 N C -0.625 174.980 175.510 0.160 0.000 1.046 60 N CA -0.080 53.060 53.050 0.151 0.000 0.733 60 N CB -0.718 37.863 38.487 0.157 0.000 0.973 60 N HN 0.362 nan 8.380 nan 0.000 0.541 61 I N 1.813 122.399 120.570 0.027 0.000 2.436 61 I HA 0.003 4.176 4.170 0.005 0.000 0.289 61 I C 0.947 176.989 176.117 -0.126 0.000 1.083 61 I CA 0.121 61.268 61.300 -0.255 0.000 1.372 61 I CB 0.823 38.531 38.000 -0.486 0.000 1.408 61 I HN 0.234 nan 8.210 nan 0.000 0.516 62 Q N 7.325 127.075 119.800 -0.083 0.000 2.572 62 Q HA 0.445 4.788 4.340 0.005 0.000 0.284 62 Q C -0.935 175.027 176.000 -0.064 0.000 1.091 62 Q CA -1.293 54.483 55.803 -0.045 0.000 0.840 62 Q CB 1.137 29.880 28.738 0.009 0.000 1.433 62 Q HN 0.352 nan 8.270 nan 0.000 0.471 63 K N 1.106 121.474 120.400 -0.052 0.000 2.473 63 K HA -0.117 4.206 4.320 0.005 0.000 0.277 63 K C -0.395 176.176 176.600 -0.048 0.000 1.052 63 K CA 0.887 57.130 56.287 -0.073 0.000 1.114 63 K CB -0.100 32.369 32.500 -0.050 0.000 0.869 63 K HN 0.928 nan 8.250 nan 0.000 0.481 64 E N -0.267 119.859 120.200 -0.122 0.000 4.217 64 E HA -0.143 4.210 4.350 0.005 0.000 0.365 64 E C -0.717 175.983 176.600 0.166 0.000 0.647 64 E CA 0.682 57.077 56.400 -0.009 0.000 1.399 64 E CB -1.498 28.300 29.700 0.164 0.000 1.766 64 E HN 0.754 nan 8.360 nan 0.000 0.394 65 S N 0.961 116.688 115.700 0.046 0.000 2.559 65 S HA 0.144 4.617 4.470 0.005 0.000 0.282 65 S C 0.312 175.007 174.600 0.158 0.000 1.336 65 S CA 0.516 58.772 58.200 0.093 0.000 1.037 65 S CB 0.948 64.043 63.200 -0.176 0.000 0.853 65 S HN 0.176 nan 8.310 nan 0.000 0.523 66 T N 3.690 118.396 114.554 0.252 0.000 2.791 66 T HA 0.439 4.792 4.350 0.005 0.000 0.288 66 T C -0.578 174.215 174.700 0.156 0.000 0.999 66 T CA -0.562 61.650 62.100 0.187 0.000 0.952 66 T CB 0.402 69.338 68.868 0.114 0.000 0.938 66 T HN 0.161 nan 8.240 nan 0.000 0.444 67 L N 3.617 124.856 121.223 0.026 0.000 2.379 67 L HA 0.412 4.755 4.340 0.005 0.000 0.269 67 L C 0.617 177.439 176.870 -0.080 0.000 1.084 67 L CA -0.397 54.478 54.840 0.060 0.000 0.802 67 L CB 0.515 42.561 42.059 -0.023 0.000 1.175 67 L HN 0.586 nan 8.230 nan 0.000 0.448 68 H N 2.639 121.762 119.070 0.088 0.000 2.459 68 H HA 0.404 4.963 4.556 0.004 0.000 0.332 68 H C -0.970 174.377 175.328 0.031 0.000 1.094 68 H CA -0.864 55.217 56.048 0.055 0.000 1.224 68 H CB 2.362 32.152 29.762 0.047 0.000 1.449 68 H HN 0.261 nan 8.280 nan 0.000 0.484 69 L N 4.392 125.675 121.223 0.101 0.000 2.282 69 L HA 0.378 4.721 4.340 0.005 0.000 0.288 69 L C -1.040 175.869 176.870 0.064 0.000 1.033 69 L CA -0.515 54.361 54.840 0.060 0.000 0.807 69 L CB 1.161 43.237 42.059 0.028 0.000 1.209 69 L HN 0.311 nan 8.230 nan 0.000 0.423 70 V N 5.719 125.662 119.914 0.048 0.000 2.709 70 V HA 0.425 4.548 4.120 0.005 0.000 0.308 70 V C 0.262 176.371 176.094 0.023 0.000 1.062 70 V CA -0.840 61.482 62.300 0.037 0.000 0.901 70 V CB 1.976 33.819 31.823 0.034 0.000 1.003 70 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