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 1vow_1_R DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGIVRR RRHKKVLKRA KGFWGSRSKQ YRNAFQTLLN AATYEYRDRR DATA SEQUENCE NKKRDFRRLW IQRINAGARL HGMNYSTFIN GLKRANIDLN RKVLADIAAR DATA SEQUENCE EPEAFKALVD ASRNARQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 R N -1.529 118.974 120.500 0.004 0.000 3.286 3 R HA 0.147 4.487 4.340 -0.000 0.000 0.524 3 R C -0.308 175.995 176.300 0.005 0.000 0.855 3 R CA 1.877 57.979 56.100 0.004 0.000 1.580 3 R CB -1.476 28.826 30.300 0.004 0.000 2.083 3 R HN 1.070 nan 8.270 nan 0.000 0.541 4 A N 1.270 124.093 122.820 0.006 0.000 1.472 4 A HA 0.311 4.631 4.320 -0.000 0.000 0.214 4 A C -0.409 177.179 177.584 0.007 0.000 1.836 4 A CA 0.592 52.632 52.037 0.006 0.000 1.436 4 A CB 0.104 19.108 19.000 0.007 0.000 1.362 4 A HN 0.732 nan 8.150 nan 0.000 0.359 5 K N 2.018 122.423 120.400 0.008 0.000 5.728 5 K HA -0.121 4.199 4.320 -0.000 0.000 0.427 5 K C 0.042 176.648 176.600 0.011 0.000 1.056 5 K CA 1.133 57.425 56.287 0.009 0.000 1.274 5 K CB -1.739 30.765 32.500 0.007 0.000 1.831 5 K HN 1.025 nan 8.250 nan 0.000 0.384 6 T N -0.602 113.961 114.554 0.015 0.000 3.218 6 T HA 0.364 4.714 4.350 -0.000 0.000 0.236 6 T C 1.144 175.858 174.700 0.023 0.000 1.005 6 T CA 0.069 62.180 62.100 0.019 0.000 1.055 6 T CB 0.792 69.674 68.868 0.022 0.000 1.136 6 T HN 0.372 nan 8.240 nan 0.000 0.577 7 G N 0.414 109.224 108.800 0.017 0.000 3.440 7 G HA2 0.445 4.405 3.960 -0.000 0.000 0.263 7 G HA3 0.445 4.405 3.960 -0.000 0.000 0.263 7 G C 0.505 175.413 174.900 0.014 0.000 1.236 7 G CA -0.207 44.903 45.100 0.016 0.000 0.927 7 G HN 0.610 nan 8.290 nan 0.000 0.530 8 I N -1.971 118.609 120.570 0.017 0.000 5.251 8 I HA 0.183 4.353 4.170 -0.000 0.000 0.340 8 I C 1.755 177.884 176.117 0.020 0.000 1.201 8 I CA 0.253 61.562 61.300 0.015 0.000 1.500 8 I CB 0.373 38.379 38.000 0.009 0.000 1.636 8 I HN -0.107 nan 8.210 nan 0.000 0.561 9 V N 3.066 122.993 119.914 0.023 0.000 2.667 9 V HA -0.089 4.031 4.120 -0.000 0.000 0.252 9 V C 1.701 177.819 176.094 0.040 0.000 1.065 9 V CA 1.689 64.002 62.300 0.023 0.000 1.083 9 V CB -0.650 31.183 31.823 0.017 0.000 0.692 9 V HN 0.501 nan 8.190 nan 0.000 0.468 10 R N -0.391 120.146 120.500 0.062 0.000 4.464 10 R HA 0.239 4.579 4.340 -0.000 0.000 0.229 10 R C 1.278 177.678 176.300 0.167 0.000 1.916 10 R CA 0.019 56.193 56.100 0.124 0.000 1.601 10 R CB -0.068 30.323 30.300 0.151 0.000 1.315 10 R HN 0.247 nan 8.270 nan 0.000 0.725 11 R N 0.545 121.105 120.500 0.100 0.000 2.191 11 R HA 0.186 4.526 4.340 -0.000 0.000 0.187 11 R C 1.962 178.300 176.300 0.063 0.000 1.078 11 R CA 0.330 56.463 56.100 0.055 0.000 1.139 11 R CB -0.087 30.224 30.300 0.017 0.000 1.120 11 R HN 0.261 nan 8.270 nan 0.000 0.536 12 R N 0.221 120.741 120.500 0.034 0.000 2.193 12 R HA -0.104 4.236 4.340 -0.000 0.000 0.229 12 R C 1.813 178.109 176.300 -0.006 0.000 1.110 12 R CA 1.374 57.479 56.100 0.007 0.000 0.988 12 R CB -0.025 30.274 30.300 -0.002 0.000 0.871 12 R HN -0.058 nan 8.270 nan 0.000 0.458 13 R N -0.237 120.269 120.500 0.009 0.000 2.070 13 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 13 R C 1.794 177.998 176.300 -0.161 0.000 1.138 13 R CA 2.256 58.307 56.100 -0.082 0.000 0.936 13 R CB -0.590 29.643 30.300 -0.112 0.000 0.839 13 R HN 0.376 nan 8.270 nan 0.000 0.429 14 H N -0.540 118.405 119.070 -0.209 0.000 2.422 14 H HA -0.063 4.493 4.556 -0.000 0.000 0.298 14 H C 1.702 176.892 175.328 -0.230 0.000 1.098 14 H CA 1.830 57.700 56.048 -0.297 0.000 1.315 14 H CB 0.014 29.563 29.762 -0.355 0.000 1.382 14 H HN 0.056 nan 8.280 nan 0.000 0.523 15 K N 0.954 121.335 120.400 -0.031 0.000 2.186 15 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 15 K C 1.890 178.456 176.600 -0.057 0.000 1.052 15 K CA 0.783 57.040 56.287 -0.050 0.000 0.965 15 K CB 0.168 32.647 32.500 -0.034 0.000 0.746 15 K HN 0.046 nan 8.250 nan 0.000 0.457 16 K N -0.426 119.937 120.400 -0.062 0.000 2.442 16 K HA -0.055 4.265 4.320 -0.000 0.000 0.199 16 K C 1.410 177.972 176.600 -0.063 0.000 1.044 16 K CA 1.001 57.253 56.287 -0.058 0.000 0.941 16 K CB 0.067 32.530 32.500 -0.061 0.000 0.759 16 K HN 0.076 nan 8.250 nan 0.000 0.472 17 V N -0.171 119.694 119.914 -0.082 0.000 3.635 17 V HA 0.092 4.212 4.120 -0.000 0.000 0.266 17 V C 1.017 177.086 176.094 -0.042 0.000 1.316 17 V CA -0.028 62.235 62.300 -0.061 0.000 1.060 17 V CB 0.179 31.949 31.823 -0.088 0.000 0.820 17 V HN 0.316 nan 8.190 nan 0.000 0.447 18 L N 0.596 121.784 121.223 -0.058 0.000 2.622 18 L HA 0.043 4.383 4.340 -0.000 0.000 0.233 18 L C 2.020 178.850 176.870 -0.067 0.000 1.156 18 L CA 1.166 55.972 54.840 -0.056 0.000 0.866 18 L CB -0.782 41.238 42.059 -0.065 0.000 0.980 18 L HN 0.410 nan 8.230 nan 0.000 0.448 19 K N 0.167 120.533 120.400 -0.057 0.000 2.160 19 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 19 K C 1.158 177.710 176.600 -0.080 0.000 1.047 19 K CA 1.012 57.265 56.287 -0.057 0.000 0.930 19 K CB -0.140 32.335 32.500 -0.042 0.000 0.720 19 K HN 0.051 nan 8.250 nan 0.000 0.450 20 R N 1.162 121.606 120.500 -0.093 0.000 3.732 20 R HA 0.110 4.450 4.340 -0.000 0.000 0.258 20 R C -0.022 176.095 176.300 -0.305 0.000 1.661 20 R CA -0.099 55.908 56.100 -0.155 0.000 1.424 20 R CB -0.534 29.705 30.300 -0.101 0.000 1.308 20 R HN 0.123 nan 8.270 nan 0.000 0.634 21 A N 1.536 124.216 122.820 -0.234 0.000 2.426 21 A HA 0.036 4.356 4.320 -0.000 0.000 0.247 21 A C 0.345 177.749 177.584 -0.301 0.000 1.389 21 A CA -0.354 51.526 52.037 -0.261 0.000 1.129 21 A CB -0.747 18.172 19.000 -0.135 0.000 0.928 21 A HN 0.528 nan 8.150 nan 0.000 0.557 22 K N -0.859 119.289 120.400 -0.421 0.000 2.181 22 K HA 0.256 4.576 4.320 -0.000 0.000 0.239 22 K C 0.672 177.150 176.600 -0.202 0.000 1.073 22 K CA -0.009 56.111 56.287 -0.278 0.000 0.839 22 K CB -0.028 32.345 32.500 -0.212 0.000 1.116 22 K HN 0.131 nan 8.250 nan 0.000 0.518 23 G N 0.587 109.374 108.800 -0.021 0.000 2.661 23 G HA2 0.109 4.069 3.960 -0.000 0.000 0.292 23 G HA3 0.109 4.069 3.960 -0.000 0.000 0.292 23 G C -0.263 174.819 174.900 0.303 0.000 0.781 23 G CA -0.522 44.632 45.100 0.089 0.000 1.860 23 G HN 0.555 nan 8.290 nan 0.000 0.512 24 F N 0.376 120.376 119.950 0.084 0.000 2.258 24 F HA 0.459 4.986 4.527 -0.000 0.000 0.262 24 F C 0.718 176.667 175.800 0.248 0.000 1.124 24 F CA -0.562 57.525 58.000 0.144 0.000 1.069 24 F CB 0.590 39.673 39.000 0.139 0.000 1.081 24 F HN 0.404 nan 8.300 nan 0.000 0.555 25 W N -0.408 121.043 121.300 0.251 0.000 3.707 25 W HA 0.402 5.062 4.660 -0.000 0.000 0.294 25 W C 0.247 176.827 176.519 0.102 0.000 1.248 25 W CA 0.150 57.570 57.345 0.124 0.000 1.217 25 W CB 0.774 30.275 29.460 0.069 0.000 1.306 25 W HN 0.593 nan 8.180 nan 0.000 0.532 26 G N 1.940 110.397 108.800 -0.573 0.000 4.230 26 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.340 26 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.340 26 G C 0.691 175.516 174.900 -0.124 0.000 1.315 26 G CA 1.254 46.090 45.100 -0.439 0.000 1.033 26 G HN 1.474 nan 8.290 nan 0.000 0.741 27 S N 0.230 115.957 115.700 0.044 0.000 2.924 27 S HA 0.372 4.842 4.470 -0.000 0.000 0.244 27 S C 0.472 175.136 174.600 0.106 0.000 0.842 27 S CA 0.157 58.386 58.200 0.049 0.000 1.086 27 S CB 0.022 63.243 63.200 0.037 0.000 1.295 27 S HN 0.566 nan 8.310 nan 0.000 0.500 28 R N 1.351 121.956 120.500 0.174 0.000 4.576 28 R HA 0.206 4.546 4.340 -0.000 0.000 0.185 28 R C 0.786 177.140 176.300 0.089 0.000 1.837 28 R CA 0.207 56.435 56.100 0.214 0.000 1.520 28 R CB -0.151 30.396 30.300 0.413 0.000 1.403 28 R HN 0.293 nan 8.270 nan 0.000 0.831 29 S N -0.004 115.719 115.700 0.039 0.000 2.615 29 S HA 0.145 4.615 4.470 -0.000 0.000 0.277 29 S C 0.457 175.050 174.600 -0.011 0.000 1.068 29 S CA -0.202 57.982 58.200 -0.027 0.000 1.315 29 S CB 0.579 63.758 63.200 -0.035 0.000 1.193 29 S HN 0.427 nan 8.310 nan 0.000 0.656 30 K N 0.628 121.044 120.400 0.025 0.000 2.722 30 K HA 0.249 4.569 4.320 -0.000 0.000 0.174 30 K C 0.911 177.559 176.600 0.079 0.000 1.173 30 K CA -0.288 56.017 56.287 0.031 0.000 1.143 30 K CB 0.325 32.841 32.500 0.028 0.000 0.850 30 K HN 0.030 nan 8.250 nan 0.000 0.477 31 Q N 0.229 120.091 119.800 0.102 0.000 1.900 31 Q HA -0.163 4.177 4.340 -0.000 0.000 0.219 31 Q C -0.135 176.013 176.000 0.246 0.000 1.012 31 Q CA 1.817 57.714 55.803 0.157 0.000 0.876 31 Q CB -0.101 28.740 28.738 0.172 0.000 0.952 31 Q HN 0.381 nan 8.270 nan 0.000 0.419 32 Y N -0.623 119.742 120.300 0.109 0.000 3.131 32 Y HA -0.241 4.309 4.550 -0.000 0.000 0.165 32 Y C 0.856 176.830 175.900 0.123 0.000 2.075 32 Y CA 1.041 59.211 58.100 0.116 0.000 1.272 32 Y CB -0.992 37.505 38.460 0.062 0.000 1.665 32 Y HN 0.406 nan 8.280 nan 0.000 0.396 33 R N -0.063 120.624 120.500 0.312 0.000 3.836 33 R HA 0.047 4.387 4.340 -0.000 0.000 0.029 33 R C -0.210 176.197 176.300 0.178 0.000 0.820 33 R CA 0.851 57.084 56.100 0.222 0.000 2.871 33 R CB -0.827 29.576 30.300 0.171 0.000 0.930 33 R HN 0.440 nan 8.270 nan 0.000 0.519 34 N N 1.145 119.950 118.700 0.175 0.000 3.115 34 N HA 0.276 5.016 4.740 -0.000 0.000 0.305 34 N C 0.261 175.907 175.510 0.226 0.000 1.305 34 N CA 0.447 53.605 53.050 0.180 0.000 1.154 34 N CB 0.518 39.122 38.487 0.195 0.000 1.454 34 N HN 0.375 nan 8.380 nan 0.000 0.551 35 A N 0.401 123.348 122.820 0.211 0.000 1.730 35 A HA 0.139 4.459 4.320 -0.000 0.000 0.160 35 A C 0.155 177.889 177.584 0.248 0.000 1.746 35 A CA -0.446 51.714 52.037 0.206 0.000 1.283 35 A CB -0.254 18.823 19.000 0.129 0.000 0.995 35 A HN 0.352 nan 8.150 nan 0.000 0.764 36 F N 1.288 121.273 119.950 0.058 0.000 2.651 36 F HA 0.294 4.821 4.527 -0.000 0.000 0.369 36 F C 1.044 176.883 175.800 0.065 0.000 1.187 36 F CA 0.430 58.456 58.000 0.043 0.000 1.335 36 F CB 0.188 39.201 39.000 0.022 0.000 1.707 36 F HN 0.338 nan 8.300 nan 0.000 0.637 37 Q N -0.428 119.367 119.800 -0.009 0.000 2.013 37 Q HA -0.106 4.234 4.340 -0.000 0.000 0.158 37 Q C 1.979 177.982 176.000 0.005 0.000 0.689 37 Q CA 1.236 56.981 55.803 -0.097 0.000 0.835 37 Q CB -0.063 28.645 28.738 -0.050 0.000 1.165 37 Q HN 0.498 nan 8.270 nan 0.000 0.343 38 T N -0.233 114.382 114.554 0.102 0.000 2.995 38 T HA 0.044 4.394 4.350 -0.000 0.000 0.269 38 T C 1.746 176.593 174.700 0.245 0.000 1.091 38 T CA 0.537 62.722 62.100 0.142 0.000 1.128 38 T CB 0.063 69.105 68.868 0.290 0.000 0.891 38 T HN 0.027 nan 8.240 nan 0.000 0.492 39 L N 0.274 121.636 121.223 0.232 0.000 2.179 39 L HA 0.205 4.545 4.340 -0.000 0.000 0.208 39 L C 2.251 179.202 176.870 0.136 0.000 1.096 39 L CA 1.005 55.976 54.840 0.219 0.000 0.779 39 L CB -0.851 41.348 42.059 0.234 0.000 0.922 39 L HN 0.326 nan 8.230 nan 0.000 0.443 40 L N -0.114 121.147 121.223 0.063 0.000 2.478 40 L HA -0.094 4.246 4.340 -0.000 0.000 0.223 40 L C 2.099 178.980 176.870 0.019 0.000 1.140 40 L CA 0.938 55.782 54.840 0.006 0.000 0.842 40 L CB -1.158 40.843 42.059 -0.098 0.000 0.953 40 L HN 0.426 nan 8.230 nan 0.000 0.452 41 N N 0.870 119.591 118.700 0.034 0.000 2.402 41 N HA -0.041 4.699 4.740 -0.000 0.000 0.174 41 N C 1.381 176.920 175.510 0.049 0.000 1.027 41 N CA 0.952 54.011 53.050 0.015 0.000 0.891 41 N CB 0.618 39.080 38.487 -0.042 0.000 1.016 41 N HN 0.180 nan 8.380 nan 0.000 0.439 42 A N -0.099 122.782 122.820 0.101 0.000 2.327 42 A HA 0.503 4.823 4.320 -0.000 0.000 0.228 42 A C 0.662 178.298 177.584 0.087 0.000 1.275 42 A CA 0.135 52.249 52.037 0.129 0.000 0.875 42 A CB -0.337 18.817 19.000 0.257 0.000 0.925 42 A HN 0.319 nan 8.150 nan 0.000 0.493 43 A N -0.027 122.838 122.820 0.075 0.000 3.165 43 A HA 0.613 4.933 4.320 -0.000 0.000 0.331 43 A C 0.479 178.107 177.584 0.073 0.000 1.034 43 A CA 0.084 52.160 52.037 0.065 0.000 0.906 43 A CB -0.104 18.929 19.000 0.055 0.000 1.054 43 A HN 0.239 nan 8.150 nan 0.000 0.484 44 T N -0.876 113.735 114.554 0.094 0.000 1.999 44 T HA 0.195 4.545 4.350 -0.000 0.000 0.176 44 T C 0.782 175.612 174.700 0.217 0.000 0.685 44 T CA 0.463 62.666 62.100 0.172 0.000 1.245 44 T CB -0.390 68.647 68.868 0.282 0.000 2.785 44 T HN 0.574 nan 8.240 nan 0.000 0.425 45 Y N 1.473 121.826 120.300 0.088 0.000 2.465 45 Y HA 0.512 5.062 4.550 -0.000 0.000 0.311 45 Y C 1.372 177.328 175.900 0.093 0.000 1.204 45 Y CA -0.397 57.765 58.100 0.103 0.000 1.272 45 Y CB -1.148 37.350 38.460 0.064 0.000 1.083 45 Y HN 0.265 nan 8.280 nan 0.000 0.508 46 E N 0.170 120.215 120.200 -0.259 0.000 2.153 46 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 46 E C 1.646 178.214 176.600 -0.054 0.000 0.988 46 E CA 1.458 57.717 56.400 -0.235 0.000 0.811 46 E CB -0.637 29.007 29.700 -0.093 0.000 0.746 46 E HN 0.717 nan 8.360 nan 0.000 0.466 47 Y N 0.950 121.210 120.300 -0.067 0.000 2.145 47 Y HA -0.098 4.452 4.550 -0.000 0.000 0.286 47 Y C 0.907 176.799 175.900 -0.012 0.000 1.145 47 Y CA 1.534 59.622 58.100 -0.020 0.000 1.148 47 Y CB 0.154 38.620 38.460 0.010 0.000 0.981 47 Y HN -0.182 nan 8.280 nan 0.000 0.507 48 R N 1.053 121.401 120.500 -0.253 0.000 3.311 48 R HA 0.083 4.423 4.340 -0.000 0.000 0.332 48 R C -0.108 176.131 176.300 -0.101 0.000 1.317 48 R CA 0.072 55.987 56.100 -0.308 0.000 1.192 48 R CB -0.097 30.084 30.300 -0.198 0.000 1.454 48 R HN 0.311 nan 8.270 nan 0.000 0.605 49 D N -0.014 120.305 120.400 -0.136 0.000 2.424 49 D HA 0.105 4.745 4.640 -0.000 0.000 0.220 49 D C 0.792 177.050 176.300 -0.070 0.000 1.150 49 D CA 0.206 54.139 54.000 -0.111 0.000 0.831 49 D CB 0.651 41.299 40.800 -0.253 0.000 0.981 49 D HN 0.049 nan 8.370 nan 0.000 0.500 50 R N -0.165 120.286 120.500 -0.082 0.000 2.549 50 R HA 0.165 4.505 4.340 -0.000 0.000 0.361 50 R C 1.258 177.517 176.300 -0.068 0.000 0.969 50 R CA 0.011 56.067 56.100 -0.072 0.000 1.158 50 R CB 1.138 31.391 30.300 -0.078 0.000 1.456 50 R HN -0.036 nan 8.270 nan 0.000 0.540 51 R N 0.042 120.503 120.500 -0.065 0.000 2.306 51 R HA 0.201 4.541 4.340 -0.000 0.000 0.183 51 R C 1.499 177.793 176.300 -0.011 0.000 0.937 51 R CA 0.666 56.736 56.100 -0.051 0.000 1.118 51 R CB -0.640 29.610 30.300 -0.083 0.000 1.224 51 R HN -0.066 nan 8.270 nan 0.000 0.597 52 N N 1.084 119.785 118.700 0.001 0.000 2.348 52 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 52 N C 1.048 176.601 175.510 0.071 0.000 1.019 52 N CA 1.067 54.144 53.050 0.044 0.000 0.880 52 N CB 0.111 38.645 38.487 0.077 0.000 0.965 52 N HN 0.074 nan 8.380 nan 0.000 0.437 53 K N 1.885 122.325 120.400 0.067 0.000 2.360 53 K HA -0.120 4.200 4.320 -0.000 0.000 0.201 53 K C 1.861 178.539 176.600 0.130 0.000 1.046 53 K CA 0.934 57.281 56.287 0.100 0.000 0.940 53 K CB -0.177 32.356 32.500 0.056 0.000 0.748 53 K HN 0.189 nan 8.250 nan 0.000 0.465 54 K N 0.363 120.817 120.400 0.090 0.000 2.103 54 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 54 K C 1.816 178.506 176.600 0.150 0.000 1.048 54 K CA 1.475 57.832 56.287 0.116 0.000 0.930 54 K CB -0.049 32.496 32.500 0.075 0.000 0.716 54 K HN 0.107 nan 8.250 nan 0.000 0.444 55 R N 0.470 121.039 120.500 0.115 0.000 2.127 55 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 55 R C 2.054 178.419 176.300 0.108 0.000 1.134 55 R CA 1.536 57.695 56.100 0.098 0.000 0.975 55 R CB -0.230 30.113 30.300 0.073 0.000 0.865 55 R HN 0.388 nan 8.270 nan 0.000 0.447 56 D N -0.128 120.361 120.400 0.148 0.000 2.091 56 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 56 D C 1.178 177.559 176.300 0.135 0.000 0.980 56 D CA 1.083 55.168 54.000 0.143 0.000 0.831 56 D CB 0.074 40.999 40.800 0.209 0.000 0.987 56 D HN 0.067 nan 8.370 nan 0.000 0.460 57 F N 0.627 120.602 119.950 0.043 0.000 2.802 57 F HA 0.052 4.579 4.527 -0.000 0.000 0.300 57 F C 2.144 177.995 175.800 0.086 0.000 1.168 57 F CA 0.125 58.159 58.000 0.057 0.000 1.433 57 F CB 0.022 39.079 39.000 0.095 0.000 1.115 57 F HN -0.155 nan 8.300 nan 0.000 0.582 58 R N 0.621 121.234 120.500 0.189 0.000 2.119 58 R HA -0.007 4.333 4.340 -0.000 0.000 0.222 58 R C 1.430 177.766 176.300 0.060 0.000 1.088 58 R CA 0.780 56.971 56.100 0.152 0.000 0.984 58 R CB -0.217 30.156 30.300 0.121 0.000 0.884 58 R HN -0.103 nan 8.270 nan 0.000 0.447 59 R N 0.384 120.877 120.500 -0.012 0.000 4.624 59 R HA 0.119 4.459 4.340 -0.000 0.000 0.214 59 R C 0.038 176.210 176.300 -0.212 0.000 2.026 59 R CA 0.197 56.241 56.100 -0.094 0.000 1.676 59 R CB -0.334 29.909 30.300 -0.096 0.000 1.291 59 R HN 0.221 nan 8.270 nan 0.000 0.739 60 L N -1.713 119.369 121.223 -0.235 0.000 3.383 60 L HA 0.212 4.552 4.340 -0.000 0.000 0.169 60 L C 0.126 176.646 176.870 -0.585 0.000 1.161 60 L CA 0.348 54.878 54.840 -0.516 0.000 0.847 60 L CB -0.636 41.027 42.059 -0.661 0.000 1.514 60 L HN 0.334 nan 8.230 nan 0.000 0.582 61 W N 3.777 125.035 121.300 -0.069 0.000 1.828 61 W HA 0.301 4.961 4.660 -0.000 0.000 0.470 61 W C -0.288 176.124 176.519 -0.179 0.000 0.786 61 W CA 0.118 57.398 57.345 -0.109 0.000 1.816 61 W CB -0.222 29.207 29.460 -0.052 0.000 1.798 61 W HN 0.224 nan 8.180 nan 0.000 0.252 62 I N -0.709 119.741 120.570 -0.200 0.000 2.739 62 I HA 0.027 4.197 4.170 -0.000 0.000 0.309 62 I C 0.145 176.119 176.117 -0.239 0.000 1.422 62 I CA 0.008 61.147 61.300 -0.268 0.000 0.738 62 I CB -0.632 37.328 38.000 -0.066 0.000 2.327 62 I HN 0.060 nan 8.210 nan 0.000 0.758 63 Q N 0.430 120.066 119.800 -0.273 0.000 2.142 63 Q HA 0.267 4.607 4.340 -0.000 0.000 0.216 63 Q C 1.769 177.634 176.000 -0.226 0.000 0.708 63 Q CA 0.543 56.211 55.803 -0.226 0.000 0.879 63 Q CB 0.889 29.488 28.738 -0.232 0.000 1.261 63 Q HN 0.445 nan 8.270 nan 0.000 0.452 64 R N 0.864 121.211 120.500 -0.256 0.000 2.074 64 R HA 0.152 4.492 4.340 -0.000 0.000 0.218 64 R C 1.880 178.116 176.300 -0.107 0.000 1.137 64 R CA 1.083 57.092 56.100 -0.152 0.000 0.998 64 R CB -0.757 29.458 30.300 -0.141 0.000 0.895 64 R HN 0.158 nan 8.270 nan 0.000 0.442 65 I N 1.775 122.288 120.570 -0.095 0.000 3.001 65 I HA -0.052 4.118 4.170 -0.000 0.000 0.268 65 I C 1.450 177.281 176.117 -0.476 0.000 1.267 65 I CA 0.881 62.059 61.300 -0.202 0.000 1.472 65 I CB -0.520 37.378 38.000 -0.170 0.000 1.089 65 I HN 0.343 nan 8.210 nan 0.000 0.468 66 N N 1.732 120.127 118.700 -0.508 0.000 2.028 66 N HA -0.067 4.673 4.740 -0.000 0.000 0.194 66 N C 0.480 175.910 175.510 -0.132 0.000 1.050 66 N CA 1.915 54.754 53.050 -0.351 0.000 0.848 66 N CB -0.031 38.326 38.487 -0.216 0.000 1.038 66 N HN 0.277 nan 8.380 nan 0.000 0.423 67 A N -1.836 120.884 122.820 -0.167 0.000 2.913 67 A HA 0.542 4.862 4.320 -0.000 0.000 0.284 67 A C 0.619 178.082 177.584 -0.203 0.000 1.273 67 A CA -0.120 51.812 52.037 -0.175 0.000 0.899 67 A CB 0.027 18.963 19.000 -0.107 0.000 1.444 67 A HN 0.407 nan 8.150 nan 0.000 0.586 68 G N 1.357 110.000 108.800 -0.261 0.000 2.679 68 G HA2 0.318 4.278 3.960 -0.000 0.000 0.214 68 G HA3 0.318 4.278 3.960 -0.000 0.000 0.214 68 G C 1.069 175.812 174.900 -0.262 0.000 1.315 68 G CA 0.798 45.760 45.100 -0.230 0.000 0.836 68 G HN 1.712 nan 8.290 nan 0.000 0.580 69 A N 1.112 123.680 122.820 -0.419 0.000 3.056 69 A HA 0.389 4.709 4.320 -0.000 0.000 0.274 69 A C 1.687 178.901 177.584 -0.617 0.000 1.661 69 A CA 0.008 51.753 52.037 -0.486 0.000 1.363 69 A CB -0.434 18.217 19.000 -0.581 0.000 1.139 69 A HN 0.593 nan 8.150 nan 0.000 0.598 70 R N 1.115 121.419 120.500 -0.327 0.000 2.303 70 R HA -0.126 4.214 4.340 -0.000 0.000 0.225 70 R C 0.930 177.137 176.300 -0.154 0.000 1.114 70 R CA 1.448 57.416 56.100 -0.220 0.000 1.007 70 R CB -0.946 29.281 30.300 -0.121 0.000 0.861 70 R HN 0.682 nan 8.270 nan 0.000 0.471 71 L N -2.180 118.942 121.223 -0.168 0.000 2.700 71 L HA 0.093 4.433 4.340 -0.000 0.000 0.240 71 L C 1.003 177.998 176.870 0.209 0.000 1.162 71 L CA 0.894 55.745 54.840 0.018 0.000 0.874 71 L CB -0.613 41.486 42.059 0.066 0.000 1.001 71 L HN 0.164 nan 8.230 nan 0.000 0.447 72 H N -0.392 118.681 119.070 0.004 0.000 2.570 72 H HA 0.478 5.034 4.556 -0.000 0.000 0.268 72 H C 1.707 177.062 175.328 0.045 0.000 1.175 72 H CA -0.045 56.019 56.048 0.027 0.000 1.686 72 H CB 0.288 30.057 29.762 0.012 0.000 1.456 72 H HN 0.260 nan 8.280 nan 0.000 0.592 73 G N -0.388 108.524 108.800 0.188 0.000 3.791 73 G HA2 0.236 4.196 3.960 -0.000 0.000 0.176 73 G HA3 0.236 4.196 3.960 -0.000 0.000 0.176 73 G C -0.668 174.295 174.900 0.104 0.000 1.298 73 G CA 0.043 45.243 45.100 0.167 0.000 0.928 73 G HN 0.166 nan 8.290 nan 0.000 0.546 74 M N 0.350 119.981 119.600 0.052 0.000 7.127 74 M HA -0.167 4.313 4.480 -0.000 0.000 0.157 74 M C 0.135 176.454 176.300 0.032 0.000 0.623 74 M CA 1.319 56.494 55.300 -0.207 0.000 1.296 74 M CB -1.025 31.426 32.600 -0.250 0.000 0.547 74 M HN 0.663 nan 8.290 nan 0.000 0.190 75 N N -0.516 118.176 118.700 -0.014 0.000 2.259 75 N HA -0.057 4.683 4.740 -0.000 0.000 0.321 75 N C 0.545 176.190 175.510 0.225 0.000 0.912 75 N CA 1.276 54.451 53.050 0.207 0.000 0.627 75 N CB 0.386 39.132 38.487 0.432 0.000 2.191 75 N HN 0.925 nan 8.380 nan 0.000 0.910 76 Y N 1.448 121.738 120.300 -0.016 0.000 2.763 76 Y HA -0.432 4.118 4.550 -0.000 0.000 0.475 76 Y C 1.839 177.818 175.900 0.130 0.000 1.111 76 Y CA 3.284 61.392 58.100 0.014 0.000 2.854 76 Y CB -2.054 36.389 38.460 -0.028 0.000 1.106 76 Y HN 0.079 nan 8.280 nan 0.000 0.605 77 S N -0.075 115.336 115.700 -0.481 0.000 2.427 77 S HA -0.216 4.254 4.470 -0.000 0.000 0.231 77 S C 1.108 175.605 174.600 -0.170 0.000 1.045 77 S CA 2.683 60.585 58.200 -0.496 0.000 1.154 77 S CB -0.955 62.118 63.200 -0.211 0.000 1.093 77 S HN 0.795 nan 8.310 nan 0.000 0.422 78 T N 0.733 115.272 114.554 -0.025 0.000 4.098 78 T HA 0.396 4.746 4.350 -0.000 0.000 0.291 78 T C -0.350 174.405 174.700 0.093 0.000 1.440 78 T CA -0.018 62.087 62.100 0.008 0.000 1.164 78 T CB -0.472 68.402 68.868 0.010 0.000 1.313 78 T HN 0.457 nan 8.240 nan 0.000 0.951 79 F N 0.144 120.056 119.950 -0.063 0.000 2.958 79 F HA 0.224 4.751 4.527 -0.000 0.000 0.418 79 F C 1.095 176.882 175.800 -0.020 0.000 0.961 79 F CA -0.342 57.646 58.000 -0.020 0.000 0.919 79 F CB 0.178 39.188 39.000 0.017 0.000 1.395 79 F HN 0.154 nan 8.300 nan 0.000 0.545 80 I N 0.698 121.352 120.570 0.140 0.000 2.567 80 I HA -0.207 3.963 4.170 -0.000 0.000 0.257 80 I C 1.596 177.745 176.117 0.054 0.000 1.184 80 I CA 1.292 62.643 61.300 0.085 0.000 1.451 80 I CB -1.410 36.575 38.000 -0.025 0.000 1.089 80 I HN 0.229 nan 8.210 nan 0.000 0.441 81 N N 1.194 119.898 118.700 0.006 0.000 2.501 81 N HA -0.005 4.735 4.740 -0.000 0.000 0.195 81 N C 1.588 177.075 175.510 -0.038 0.000 1.213 81 N CA 0.717 53.753 53.050 -0.024 0.000 0.864 81 N CB 0.020 38.476 38.487 -0.051 0.000 0.999 81 N HN 0.303 nan 8.380 nan 0.000 0.454 82 G N -0.874 107.924 108.800 -0.003 0.000 2.724 82 G HA2 0.077 4.037 3.960 -0.000 0.000 0.205 82 G HA3 0.077 4.037 3.960 -0.000 0.000 0.205 82 G C 1.259 176.216 174.900 0.094 0.000 1.112 82 G CA -0.107 44.990 45.100 -0.005 0.000 0.793 82 G HN 0.224 nan 8.290 nan 0.000 0.526 83 L N 0.364 121.669 121.223 0.136 0.000 1.937 83 L HA 0.046 4.386 4.340 -0.000 0.000 0.213 83 L C 1.889 178.802 176.870 0.072 0.000 1.077 83 L CA 1.097 56.010 54.840 0.122 0.000 0.758 83 L CB -0.300 41.832 42.059 0.120 0.000 0.888 83 L HN 0.057 nan 8.230 nan 0.000 0.433 84 K N 0.281 120.711 120.400 0.051 0.000 2.449 84 K HA -0.001 4.319 4.320 -0.000 0.000 0.237 84 K C 0.597 177.209 176.600 0.020 0.000 1.265 84 K CA 0.198 56.504 56.287 0.031 0.000 1.193 84 K CB 0.027 32.541 32.500 0.022 0.000 1.515 84 K HN 0.074 nan 8.250 nan 0.000 0.259 85 R N 0.363 120.878 120.500 0.024 0.000 2.471 85 R HA 0.232 4.572 4.340 -0.000 0.000 0.326 85 R C -0.716 175.594 176.300 0.017 0.000 0.875 85 R CA 0.199 56.306 56.100 0.011 0.000 1.102 85 R CB 0.606 30.906 30.300 0.000 0.000 1.749 85 R HN 0.351 nan 8.270 nan 0.000 0.487 86 A N -0.032 122.804 122.820 0.026 0.000 2.298 86 A HA 0.402 4.722 4.320 -0.000 0.000 0.302 86 A C 0.345 177.940 177.584 0.018 0.000 1.177 86 A CA -0.540 51.513 52.037 0.026 0.000 0.912 86 A CB 0.455 19.476 19.000 0.035 0.000 1.331 86 A HN 0.262 nan 8.150 nan 0.000 0.504 87 N N -0.557 118.153 118.700 0.016 0.000 2.039 87 N HA -0.069 4.671 4.740 -0.000 0.000 0.193 87 N C 0.112 175.628 175.510 0.011 0.000 1.044 87 N CA 1.644 54.700 53.050 0.011 0.000 0.847 87 N CB -0.158 38.335 38.487 0.010 0.000 1.030 87 N HN 0.564 nan 8.380 nan 0.000 0.422 88 I N 0.944 121.521 120.570 0.013 0.000 2.796 88 I HA 0.055 4.225 4.170 -0.000 0.000 0.277 88 I C 0.733 176.859 176.117 0.015 0.000 1.331 88 I CA -0.289 61.018 61.300 0.012 0.000 0.983 88 I CB 1.516 39.521 38.000 0.008 0.000 1.410 88 I HN -0.032 nan 8.210 nan 0.000 0.561 89 D N 3.137 123.549 120.400 0.019 0.000 2.087 89 D HA -0.127 4.513 4.640 -0.000 0.000 0.218 89 D C 1.627 177.939 176.300 0.020 0.000 0.982 89 D CA 1.864 55.879 54.000 0.025 0.000 0.900 89 D CB 0.452 41.271 40.800 0.032 0.000 1.072 89 D HN 0.259 nan 8.370 nan 0.000 0.459 90 L N -0.080 121.155 121.223 0.019 0.000 4.155 90 L HA -0.321 4.019 4.340 -0.000 0.000 0.053 90 L C 0.853 177.732 176.870 0.016 0.000 4.015 90 L CA 1.892 56.741 54.840 0.015 0.000 0.957 90 L CB -2.191 39.874 42.059 0.010 0.000 3.356 90 L HN 0.349 nan 8.230 nan 0.000 0.924 91 N N 0.912 119.618 118.700 0.011 0.000 2.226 91 N HA -0.057 4.683 4.740 -0.000 0.000 0.232 91 N C 0.778 176.294 175.510 0.010 0.000 1.255 91 N CA 1.000 54.053 53.050 0.005 0.000 0.855 91 N CB 0.613 39.098 38.487 -0.003 0.000 1.095 91 N HN 0.287 nan 8.380 nan 0.000 0.444 92 R N 0.638 121.140 120.500 0.002 0.000 2.890 92 R HA 0.133 4.473 4.340 -0.000 0.000 0.101 92 R C -0.101 176.180 176.300 -0.031 0.000 1.054 92 R CA -0.201 55.903 56.100 0.007 0.000 0.858 92 R CB -0.615 29.704 30.300 0.032 0.000 0.757 92 R HN 0.688 nan 8.270 nan 0.000 0.370 93 K N 1.196 121.577 120.400 -0.032 0.000 2.229 93 K HA 0.181 4.501 4.320 -0.000 0.000 0.250 93 K C 0.750 177.269 176.600 -0.136 0.000 1.016 93 K CA 0.292 56.519 56.287 -0.100 0.000 0.866 93 K CB 0.554 33.032 32.500 -0.038 0.000 1.028 93 K HN 0.161 nan 8.250 nan 0.000 0.514 94 V N -2.100 117.677 119.914 -0.227 0.000 0.402 94 V HA -0.302 3.818 4.120 -0.000 0.000 0.092 94 V C 1.249 177.187 176.094 -0.260 0.000 2.689 94 V CA 1.600 63.775 62.300 -0.207 0.000 3.787 94 V CB -1.460 30.299 31.823 -0.107 0.000 1.047 94 V HN 0.800 nan 8.190 nan 0.000 1.102 95 L N 0.886 121.984 121.223 -0.209 0.000 2.622 95 L HA 0.439 4.779 4.340 -0.000 0.000 0.233 95 L C 2.032 178.745 176.870 -0.261 0.000 1.156 95 L CA 2.283 57.019 54.840 -0.174 0.000 0.866 95 L CB -0.166 41.835 42.059 -0.097 0.000 0.980 95 L HN 0.498 nan 8.230 nan 0.000 0.448 96 A N -1.372 121.150 122.820 -0.496 0.000 1.956 96 A HA -0.002 4.318 4.320 -0.000 0.000 0.212 96 A C 1.792 178.662 177.584 -1.191 0.000 1.188 96 A CA 0.893 52.419 52.037 -0.851 0.000 0.675 96 A CB -0.296 18.000 19.000 -1.173 0.000 0.845 96 A HN 0.415 nan 8.150 nan 0.000 0.455 97 D N 0.185 119.899 120.400 -1.144 0.000 2.178 97 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 97 D C 1.565 177.744 176.300 -0.202 0.000 0.974 97 D CA 0.802 54.369 54.000 -0.721 0.000 0.841 97 D CB -0.009 40.558 40.800 -0.388 0.000 0.953 97 D HN 0.328 nan 8.370 nan 0.000 0.478 98 I N 0.723 121.169 120.570 -0.206 0.000 2.584 98 I HA 0.003 4.173 4.170 -0.000 0.000 0.255 98 I C 2.228 178.318 176.117 -0.045 0.000 1.145 98 I CA 0.425 61.673 61.300 -0.087 0.000 1.462 98 I CB -1.184 36.763 38.000 -0.088 0.000 1.102 98 I HN -0.078 nan 8.210 nan 0.000 0.433 99 A N 0.959 123.741 122.820 -0.063 0.000 2.178 99 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 99 A C 2.320 179.980 177.584 0.127 0.000 1.157 99 A CA 1.407 53.469 52.037 0.041 0.000 0.689 99 A CB -0.495 18.557 19.000 0.086 0.000 0.787 99 A HN 0.381 nan 8.150 nan 0.000 0.465 100 A N -1.390 121.518 122.820 0.147 0.000 2.206 100 A HA 0.103 4.423 4.320 -0.000 0.000 0.211 100 A C 2.096 179.743 177.584 0.105 0.000 1.158 100 A CA 0.766 52.919 52.037 0.192 0.000 0.761 100 A CB -0.255 18.911 19.000 0.276 0.000 0.801 100 A HN 0.366 nan 8.150 nan 0.000 0.473 101 R N 0.417 120.950 120.500 0.056 0.000 1.906 101 R HA 0.145 4.485 4.340 -0.000 0.000 0.186 101 R C -0.109 176.188 176.300 -0.005 0.000 1.615 101 R CA 0.385 56.499 56.100 0.023 0.000 1.265 101 R CB -0.794 29.510 30.300 0.007 0.000 0.976 101 R HN 0.344 nan 8.270 nan 0.000 0.487 102 E N 1.753 121.929 120.200 -0.040 0.000 2.217 102 E HA 0.119 4.469 4.350 -0.000 0.000 0.279 102 E C -1.983 174.523 176.600 -0.157 0.000 1.068 102 E CA -1.550 54.801 56.400 -0.081 0.000 0.882 102 E CB 1.376 31.022 29.700 -0.090 0.000 1.039 102 E HN 0.102 nan 8.360 nan 0.000 0.418 103 P HA -0.079 nan 4.420 nan 0.000 0.226 103 P C -0.427 176.562 177.300 -0.518 0.000 1.153 103 P CA 0.828 63.788 63.100 -0.232 0.000 0.777 103 P CB 0.317 31.990 31.700 -0.045 0.000 0.794 104 E N -0.279 119.715 120.200 -0.343 0.000 2.424 104 E HA 0.192 4.542 4.350 -0.000 0.000 0.237 104 E C 0.785 177.150 176.600 -0.391 0.000 1.381 104 E CA -0.256 55.954 56.400 -0.317 0.000 1.587 104 E CB -0.270 29.338 29.700 -0.154 0.000 1.398 104 E HN 0.176 nan 8.360 nan 0.000 0.439 105 A N 0.864 123.244 122.820 -0.733 0.000 2.345 105 A HA 0.143 4.463 4.320 -0.000 0.000 0.225 105 A C 0.099 177.469 177.584 -0.357 0.000 1.243 105 A CA -0.160 51.583 52.037 -0.489 0.000 0.875 105 A CB -0.273 18.497 19.000 -0.385 0.000 0.929 105 A HN 0.343 nan 8.150 nan 0.000 0.502 106 F N -2.649 117.324 119.950 0.039 0.000 3.015 106 F HA 0.444 4.971 4.527 -0.000 0.000 0.415 106 F C -0.082 175.715 175.800 -0.005 0.000 1.185 106 F CA -1.039 56.987 58.000 0.044 0.000 1.188 106 F CB -0.531 38.524 39.000 0.091 0.000 2.558 106 F HN -0.051 nan 8.300 nan 0.000 0.587 107 K N 1.411 121.833 120.400 0.038 0.000 2.386 107 K HA 0.662 4.982 4.320 -0.000 0.000 0.237 107 K C 1.428 178.020 176.600 -0.014 0.000 1.122 107 K CA 0.713 56.988 56.287 -0.021 0.000 0.838 107 K CB 0.237 32.709 32.500 -0.047 0.000 1.364 107 K HN 0.352 nan 8.250 nan 0.000 0.440 108 A N 1.572 124.390 122.820 -0.003 0.000 2.532 108 A HA 0.260 4.580 4.320 -0.000 0.000 0.273 108 A C 0.061 177.665 177.584 0.033 0.000 1.342 108 A CA -0.145 51.897 52.037 0.008 0.000 0.929 108 A CB 0.082 19.082 19.000 -0.000 0.000 1.051 108 A HN 0.298 nan 8.150 nan 0.000 0.521 109 L N 0.650 121.911 121.223 0.063 0.000 2.511 109 L HA 0.415 4.755 4.340 -0.000 0.000 0.252 109 L C -0.523 176.447 176.870 0.167 0.000 1.542 109 L CA 0.352 55.255 54.840 0.106 0.000 0.822 109 L CB 0.402 42.522 42.059 0.103 0.000 1.050 109 L HN 0.132 nan 8.230 nan 0.000 0.516 110 V N 0.145 120.142 119.914 0.138 0.000 5.538 110 V HA 0.107 4.227 4.120 -0.000 0.000 0.108 110 V C -0.191 176.003 176.094 0.166 0.000 1.027 110 V CA 0.344 62.747 62.300 0.170 0.000 1.178 110 V CB 0.432 32.295 31.823 0.068 0.000 1.799 110 V HN 0.553 nan 8.190 nan 0.000 0.592 111 D N 1.611 122.070 120.400 0.099 0.000 2.801 111 D HA 0.542 5.182 4.640 -0.000 0.000 0.232 111 D C 0.056 176.389 176.300 0.054 0.000 1.128 111 D CA 0.799 54.842 54.000 0.071 0.000 1.003 111 D CB 0.515 41.342 40.800 0.045 0.000 1.110 111 D HN 0.552 nan 8.370 nan 0.000 0.477 112 A N 0.572 123.433 122.820 0.068 0.000 2.455 112 A HA 0.433 4.753 4.320 -0.000 0.000 0.233 112 A C 0.887 178.510 177.584 0.065 0.000 0.968 112 A CA 0.115 52.184 52.037 0.054 0.000 1.189 112 A CB -0.272 18.761 19.000 0.055 0.000 1.175 112 A HN 0.507 nan 8.150 nan 0.000 0.451 113 S N -1.983 113.758 115.700 0.068 0.000 1.707 113 S HA 0.040 4.510 4.470 -0.000 0.000 0.180 113 S C 1.273 175.874 174.600 0.002 0.000 0.716 113 S CA 0.554 58.787 58.200 0.056 0.000 1.700 113 S CB -0.721 62.553 63.200 0.123 0.000 1.074 113 S HN 0.331 nan 8.310 nan 0.000 0.418 114 R N 3.115 123.641 120.500 0.042 0.000 2.103 114 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 114 R C 1.106 177.351 176.300 -0.092 0.000 1.132 114 R CA 2.355 58.440 56.100 -0.025 0.000 0.925 114 R CB -0.304 30.046 30.300 0.085 0.000 0.842 114 R HN 0.728 nan 8.270 nan 0.000 0.430 115 N N -0.398 118.281 118.700 -0.036 0.000 2.389 115 N HA 0.065 4.805 4.740 -0.000 0.000 0.260 115 N C -1.052 174.439 175.510 -0.031 0.000 1.191 115 N CA 0.156 53.181 53.050 -0.041 0.000 0.885 115 N CB 1.256 39.732 38.487 -0.020 0.000 1.162 115 N HN 0.143 nan 8.380 nan 0.000 0.512 116 A N 1.060 123.860 122.820 -0.033 0.000 3.048 116 A HA 0.284 4.604 4.320 -0.000 0.000 0.264 116 A C 0.804 178.369 177.584 -0.032 0.000 1.796 116 A CA -0.417 51.608 52.037 -0.021 0.000 1.445 116 A CB -0.082 18.912 19.000 -0.010 0.000 1.074 116 A HN 0.250 nan 8.150 nan 0.000 0.621 117 R N -0.152 120.329 120.500 -0.032 0.000 4.142 117 R HA 0.166 4.506 4.340 -0.000 0.000 0.135 117 R C 0.486 176.773 176.300 -0.022 0.000 0.823 117 R CA 0.941 57.022 56.100 -0.033 0.000 0.963 117 R CB -0.352 29.922 30.300 -0.044 0.000 1.474 117 R HN 0.818 nan 8.270 nan 0.000 0.460 118 Q N 0.000 119.787 119.800 -0.021 0.000 2.315 118 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 118 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 118 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481