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 1vor_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 -1.527 118.975 120.500 0.004 0.000 3.286 3 R HA 0.147 4.487 4.340 -0.000 0.000 0.524 3 R C -0.307 175.995 176.300 0.005 0.000 0.855 3 R CA 1.878 57.981 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 1.269 124.092 122.820 0.006 0.000 1.472 4 A HA 0.312 4.632 4.320 -0.000 0.000 0.214 4 A C -0.409 177.180 177.584 0.007 0.000 1.836 4 A CA 0.594 52.634 52.037 0.006 0.000 1.436 4 A CB 0.103 19.108 19.000 0.007 0.000 1.362 4 A HN 0.734 nan 8.150 nan 0.000 0.359 5 K N 2.014 122.419 120.400 0.008 0.000 5.728 5 K HA -0.121 4.199 4.320 -0.000 0.000 0.427 5 K C 0.040 176.646 176.600 0.011 0.000 1.056 5 K CA 1.132 57.424 56.287 0.009 0.000 1.274 5 K CB -1.743 30.762 32.500 0.007 0.000 1.831 5 K HN 1.026 nan 8.250 nan 0.000 0.384 6 T N -0.597 113.966 114.554 0.015 0.000 3.218 6 T HA 0.365 4.715 4.350 -0.000 0.000 0.236 6 T C 1.144 175.857 174.700 0.023 0.000 1.005 6 T CA 0.068 62.180 62.100 0.019 0.000 1.055 6 T CB 0.794 69.675 68.868 0.022 0.000 1.136 6 T HN 0.372 nan 8.240 nan 0.000 0.577 7 G N 0.415 109.225 108.800 0.017 0.000 3.440 7 G HA2 0.444 4.404 3.960 -0.000 0.000 0.263 7 G HA3 0.444 4.404 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 -0.206 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 -1.975 118.606 120.570 0.018 0.000 5.251 8 I HA 0.183 4.353 4.170 -0.000 0.000 0.340 8 I C 1.758 177.887 176.117 0.021 0.000 1.201 8 I CA 0.253 61.562 61.300 0.015 0.000 1.500 8 I CB 0.370 38.376 38.000 0.009 0.000 1.636 8 I HN -0.107 nan 8.210 nan 0.000 0.561 9 V N 3.067 122.995 119.914 0.023 0.000 2.626 9 V HA -0.090 4.030 4.120 -0.000 0.000 0.252 9 V C 1.701 177.819 176.094 0.040 0.000 1.067 9 V CA 1.695 64.009 62.300 0.023 0.000 1.081 9 V CB -0.649 31.184 31.823 0.017 0.000 0.686 9 V HN 0.501 nan 8.190 nan 0.000 0.468 10 R N -0.390 120.147 120.500 0.062 0.000 4.464 10 R HA 0.240 4.580 4.340 -0.000 0.000 0.229 10 R C 1.276 177.676 176.300 0.167 0.000 1.916 10 R CA 0.019 56.193 56.100 0.123 0.000 1.601 10 R CB -0.066 30.324 30.300 0.151 0.000 1.315 10 R HN 0.248 nan 8.270 nan 0.000 0.725 11 R N 0.544 121.104 120.500 0.100 0.000 2.191 11 R HA 0.186 4.526 4.340 -0.000 0.000 0.187 11 R C 1.963 178.301 176.300 0.064 0.000 1.078 11 R CA 0.328 56.461 56.100 0.056 0.000 1.139 11 R CB -0.089 30.221 30.300 0.017 0.000 1.120 11 R HN 0.261 nan 8.270 nan 0.000 0.536 12 R N 0.223 120.743 120.500 0.034 0.000 2.193 12 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 12 R C 1.817 178.114 176.300 -0.006 0.000 1.110 12 R CA 1.386 57.490 56.100 0.007 0.000 0.988 12 R CB -0.027 30.272 30.300 -0.002 0.000 0.871 12 R HN -0.058 nan 8.270 nan 0.000 0.458 13 R N -0.238 120.268 120.500 0.009 0.000 2.070 13 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 13 R C 1.796 178.000 176.300 -0.161 0.000 1.138 13 R CA 2.258 58.309 56.100 -0.082 0.000 0.936 13 R CB -0.587 29.646 30.300 -0.112 0.000 0.839 13 R HN 0.378 nan 8.270 nan 0.000 0.429 14 H N -0.548 118.397 119.070 -0.209 0.000 2.422 14 H HA -0.062 4.494 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 1.826 57.696 56.048 -0.297 0.000 1.315 14 H CB 0.015 29.564 29.762 -0.355 0.000 1.382 14 H HN 0.055 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 1.889 178.455 176.600 -0.057 0.000 1.052 15 K CA 0.784 57.041 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 0.045 nan 8.250 nan 0.000 0.457 16 K N -0.427 119.936 120.400 -0.062 0.000 2.442 16 K HA -0.054 4.266 4.320 -0.000 0.000 0.199 16 K C 1.408 177.970 176.600 -0.063 0.000 1.044 16 K CA 0.993 57.245 56.287 -0.059 0.000 0.941 16 K CB 0.068 32.532 32.500 -0.061 0.000 0.759 16 K HN 0.076 nan 8.250 nan 0.000 0.472 17 V N -0.167 119.698 119.914 -0.082 0.000 3.635 17 V HA 0.092 4.212 4.120 -0.000 0.000 0.266 17 V C 1.018 177.087 176.094 -0.042 0.000 1.316 17 V CA -0.028 62.235 62.300 -0.061 0.000 1.060 17 V CB 0.178 31.948 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 0.041 4.381 4.340 -0.000 0.000 0.233 18 L C 2.021 178.851 176.870 -0.067 0.000 1.156 18 L CA 1.170 55.977 54.840 -0.056 0.000 0.866 18 L CB -0.781 41.238 42.059 -0.066 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 1.156 177.708 176.600 -0.080 0.000 1.047 19 K CA 1.009 57.262 56.287 -0.057 0.000 0.930 19 K CB -0.139 32.336 32.500 -0.042 0.000 0.720 19 K HN 0.051 nan 8.250 nan 0.000 0.450 20 R N 1.159 121.603 120.500 -0.093 0.000 3.732 20 R HA 0.111 4.451 4.340 -0.000 0.000 0.258 20 R C -0.022 176.095 176.300 -0.306 0.000 1.661 20 R CA -0.101 55.906 56.100 -0.155 0.000 1.424 20 R CB -0.529 29.710 30.300 -0.101 0.000 1.308 20 R HN 0.122 nan 8.270 nan 0.000 0.634 21 A N 1.540 124.220 122.820 -0.234 0.000 2.426 21 A HA 0.034 4.354 4.320 -0.000 0.000 0.247 21 A C 0.353 177.756 177.584 -0.301 0.000 1.389 21 A CA -0.347 51.533 52.037 -0.261 0.000 1.129 21 A CB -0.751 18.168 19.000 -0.135 0.000 0.928 21 A HN 0.530 nan 8.150 nan 0.000 0.557 22 K N -0.859 119.288 120.400 -0.422 0.000 2.181 22 K HA 0.257 4.577 4.320 -0.000 0.000 0.239 22 K C 0.671 177.150 176.600 -0.202 0.000 1.073 22 K CA -0.009 56.111 56.287 -0.278 0.000 0.839 22 K CB -0.030 32.343 32.500 -0.212 0.000 1.116 22 K HN 0.130 nan 8.250 nan 0.000 0.518 23 G N 0.582 109.369 108.800 -0.020 0.000 2.661 23 G HA2 0.110 4.070 3.960 -0.000 0.000 0.292 23 G HA3 0.110 4.070 3.960 -0.000 0.000 0.292 23 G C -0.265 174.817 174.900 0.303 0.000 0.781 23 G CA -0.524 44.630 45.100 0.090 0.000 1.860 23 G HN 0.555 nan 8.290 nan 0.000 0.512 24 F N 0.383 120.383 119.950 0.083 0.000 2.258 24 F HA 0.459 4.986 4.527 -0.000 0.000 0.262 24 F C 0.715 176.664 175.800 0.248 0.000 1.124 24 F CA -0.563 57.523 58.000 0.144 0.000 1.069 24 F CB 0.591 39.675 39.000 0.139 0.000 1.081 24 F HN 0.404 nan 8.300 nan 0.000 0.555 25 W N -0.401 121.050 121.300 0.251 0.000 3.707 25 W HA 0.402 5.062 4.660 -0.000 0.000 0.294 25 W C 0.243 176.824 176.519 0.102 0.000 1.248 25 W CA 0.149 57.569 57.345 0.124 0.000 1.217 25 W CB 0.770 30.272 29.460 0.069 0.000 1.306 25 W HN 0.593 nan 8.180 nan 0.000 0.532 26 G N 1.946 110.401 108.800 -0.575 0.000 4.230 26 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.340 26 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.340 26 G C 0.689 175.514 174.900 -0.125 0.000 1.315 26 G CA 1.249 46.085 45.100 -0.439 0.000 1.033 26 G HN 1.477 nan 8.290 nan 0.000 0.741 27 S N 0.241 115.967 115.700 0.044 0.000 2.924 27 S HA 0.374 4.844 4.470 -0.000 0.000 0.244 27 S C 0.471 175.135 174.600 0.106 0.000 0.842 27 S CA 0.156 58.386 58.200 0.049 0.000 1.086 27 S CB 0.021 63.243 63.200 0.036 0.000 1.295 27 S HN 0.566 nan 8.310 nan 0.000 0.500 28 R N 1.352 121.957 120.500 0.174 0.000 4.576 28 R HA 0.208 4.548 4.340 -0.000 0.000 0.185 28 R C 0.783 177.136 176.300 0.089 0.000 1.837 28 R CA 0.204 56.433 56.100 0.215 0.000 1.520 28 R CB -0.147 30.401 30.300 0.413 0.000 1.403 28 R HN 0.294 nan 8.270 nan 0.000 0.831 29 S N 0.009 115.732 115.700 0.039 0.000 2.615 29 S HA 0.145 4.615 4.470 -0.000 0.000 0.277 29 S C 0.451 175.045 174.600 -0.011 0.000 1.068 29 S CA -0.202 57.981 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 0.429 nan 8.310 nan 0.000 0.656 30 K N 0.633 121.048 120.400 0.025 0.000 2.722 30 K HA 0.249 4.569 4.320 -0.000 0.000 0.174 30 K C 0.907 177.554 176.600 0.080 0.000 1.173 30 K CA -0.288 56.018 56.287 0.031 0.000 1.143 30 K CB 0.324 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 0.226 120.088 119.800 0.102 0.000 1.900 31 Q HA -0.161 4.179 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 1.816 57.714 55.803 0.158 0.000 0.876 31 Q CB -0.100 28.741 28.738 0.172 0.000 0.952 31 Q HN 0.382 nan 8.270 nan 0.000 0.419 32 Y N -0.628 119.737 120.300 0.109 0.000 3.131 32 Y HA -0.241 4.309 4.550 -0.000 0.000 0.165 32 Y C 0.859 176.833 175.900 0.123 0.000 2.075 32 Y CA 1.039 59.209 58.100 0.116 0.000 1.272 32 Y CB -0.991 37.507 38.460 0.062 0.000 1.665 32 Y HN 0.405 nan 8.280 nan 0.000 0.396 33 R N -0.070 120.618 120.500 0.312 0.000 3.836 33 R HA 0.047 4.387 4.340 -0.000 0.000 0.029 33 R C -0.213 176.194 176.300 0.178 0.000 0.820 33 R CA 0.853 57.086 56.100 0.222 0.000 2.871 33 R CB -0.826 29.577 30.300 0.171 0.000 0.930 33 R HN 0.440 nan 8.270 nan 0.000 0.519 34 N N 1.143 119.948 118.700 0.175 0.000 3.115 34 N HA 0.278 5.018 4.740 -0.000 0.000 0.305 34 N C 0.259 175.905 175.510 0.227 0.000 1.305 34 N CA 0.446 53.605 53.050 0.181 0.000 1.154 34 N CB 0.524 39.128 38.487 0.195 0.000 1.454 34 N HN 0.375 nan 8.380 nan 0.000 0.551 35 A N 0.401 123.347 122.820 0.211 0.000 1.730 35 A HA 0.139 4.459 4.320 -0.000 0.000 0.160 35 A C 0.157 177.891 177.584 0.249 0.000 1.746 35 A CA -0.445 51.715 52.037 0.206 0.000 1.283 35 A CB -0.255 18.822 19.000 0.129 0.000 0.995 35 A HN 0.352 nan 8.150 nan 0.000 0.764 36 F N 1.285 121.269 119.950 0.058 0.000 2.651 36 F HA 0.293 4.820 4.527 -0.000 0.000 0.369 36 F C 1.045 176.884 175.800 0.065 0.000 1.187 36 F CA 0.429 58.454 58.000 0.043 0.000 1.335 36 F CB 0.189 39.202 39.000 0.022 0.000 1.707 36 F HN 0.337 nan 8.300 nan 0.000 0.637 37 Q N -0.431 119.364 119.800 -0.009 0.000 2.013 37 Q HA -0.105 4.235 4.340 -0.000 0.000 0.158 37 Q C 1.980 177.983 176.000 0.005 0.000 0.689 37 Q CA 1.238 56.984 55.803 -0.096 0.000 0.835 37 Q CB -0.060 28.648 28.738 -0.049 0.000 1.165 37 Q HN 0.498 nan 8.270 nan 0.000 0.343 38 T N -0.232 114.383 114.554 0.102 0.000 2.995 38 T HA 0.043 4.393 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 62.723 62.100 0.142 0.000 1.128 38 T CB 0.062 69.105 68.868 0.291 0.000 0.891 38 T HN 0.027 nan 8.240 nan 0.000 0.492 39 L N 0.272 121.635 121.223 0.232 0.000 2.179 39 L HA 0.205 4.545 4.340 -0.000 0.000 0.208 39 L C 2.248 179.199 176.870 0.136 0.000 1.096 39 L CA 1.004 55.976 54.840 0.219 0.000 0.779 39 L CB -0.850 41.349 42.059 0.234 0.000 0.922 39 L HN 0.327 nan 8.230 nan 0.000 0.443 40 L N -0.120 121.141 121.223 0.063 0.000 2.478 40 L HA -0.093 4.247 4.340 -0.000 0.000 0.223 40 L C 2.096 178.977 176.870 0.019 0.000 1.140 40 L CA 0.935 55.779 54.840 0.006 0.000 0.842 40 L CB -1.154 40.847 42.059 -0.097 0.000 0.953 40 L HN 0.426 nan 8.230 nan 0.000 0.452 41 N N 0.865 119.586 118.700 0.034 0.000 2.402 41 N HA -0.040 4.700 4.740 -0.000 0.000 0.174 41 N C 1.378 176.917 175.510 0.049 0.000 1.027 41 N CA 0.947 54.006 53.050 0.015 0.000 0.891 41 N CB 0.623 39.084 38.487 -0.042 0.000 1.016 41 N HN 0.180 nan 8.380 nan 0.000 0.439 42 A N -0.096 122.784 122.820 0.101 0.000 2.327 42 A HA 0.504 4.824 4.320 -0.000 0.000 0.228 42 A C 0.660 178.296 177.584 0.087 0.000 1.275 42 A CA 0.130 52.245 52.037 0.129 0.000 0.875 42 A CB -0.335 18.820 19.000 0.257 0.000 0.925 42 A HN 0.318 nan 8.150 nan 0.000 0.493 43 A N -0.027 122.838 122.820 0.074 0.000 3.165 43 A HA 0.613 4.933 4.320 -0.000 0.000 0.331 43 A C 0.477 178.104 177.584 0.073 0.000 1.034 43 A CA 0.083 52.159 52.037 0.065 0.000 0.906 43 A CB -0.103 18.930 19.000 0.055 0.000 1.054 43 A HN 0.239 nan 8.150 nan 0.000 0.484 44 T N -0.878 113.732 114.554 0.094 0.000 1.999 44 T HA 0.195 4.545 4.350 -0.000 0.000 0.176 44 T C 0.786 175.615 174.700 0.216 0.000 0.685 44 T CA 0.463 62.665 62.100 0.171 0.000 1.245 44 T CB -0.390 68.646 68.868 0.281 0.000 2.785 44 T HN 0.574 nan 8.240 nan 0.000 0.425 45 Y N 1.470 121.823 120.300 0.088 0.000 2.465 45 Y HA 0.509 5.059 4.550 -0.000 0.000 0.311 45 Y C 1.374 177.330 175.900 0.094 0.000 1.204 45 Y CA -0.386 57.775 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 0.266 nan 8.280 nan 0.000 0.508 46 E N 0.162 120.207 120.200 -0.259 0.000 2.153 46 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 46 E C 1.646 178.213 176.600 -0.054 0.000 0.988 46 E CA 1.446 57.705 56.400 -0.235 0.000 0.811 46 E CB -0.635 29.009 29.700 -0.093 0.000 0.746 46 E HN 0.718 nan 8.360 nan 0.000 0.466 47 Y N 0.950 121.209 120.300 -0.067 0.000 2.145 47 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 47 Y C 0.905 176.797 175.900 -0.012 0.000 1.145 47 Y CA 1.533 59.621 58.100 -0.020 0.000 1.148 47 Y CB 0.155 38.621 38.460 0.009 0.000 0.981 47 Y HN -0.183 nan 8.280 nan 0.000 0.507 48 R N 1.056 121.405 120.500 -0.252 0.000 3.311 48 R HA 0.083 4.423 4.340 -0.000 0.000 0.332 48 R C -0.113 176.126 176.300 -0.101 0.000 1.317 48 R CA 0.072 55.988 56.100 -0.308 0.000 1.192 48 R CB -0.097 30.084 30.300 -0.197 0.000 1.454 48 R HN 0.311 nan 8.270 nan 0.000 0.605 49 D N -0.016 120.303 120.400 -0.136 0.000 2.424 49 D HA 0.105 4.745 4.640 -0.000 0.000 0.220 49 D C 0.788 177.045 176.300 -0.070 0.000 1.150 49 D CA 0.205 54.138 54.000 -0.111 0.000 0.831 49 D CB 0.651 41.300 40.800 -0.252 0.000 0.981 49 D HN 0.049 nan 8.370 nan 0.000 0.500 50 R N -0.160 120.290 120.500 -0.082 0.000 2.549 50 R HA 0.166 4.506 4.340 -0.000 0.000 0.361 50 R C 1.254 177.513 176.300 -0.069 0.000 0.969 50 R CA 0.010 56.067 56.100 -0.072 0.000 1.158 50 R CB 1.139 31.393 30.300 -0.078 0.000 1.456 50 R HN -0.036 nan 8.270 nan 0.000 0.540 51 R N 0.037 120.498 120.500 -0.065 0.000 2.306 51 R HA 0.201 4.541 4.340 -0.000 0.000 0.183 51 R C 1.496 177.789 176.300 -0.011 0.000 0.937 51 R CA 0.665 56.735 56.100 -0.051 0.000 1.118 51 R CB -0.641 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 -0.196 4.544 4.740 -0.000 0.000 0.185 52 N C 1.047 176.599 175.510 0.071 0.000 1.019 52 N CA 1.061 54.138 53.050 0.044 0.000 0.880 52 N CB 0.113 38.646 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 0.066 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 0.937 57.285 56.287 0.100 0.000 0.940 53 K CB -0.178 32.355 32.500 0.056 0.000 0.748 53 K HN 0.189 nan 8.250 nan 0.000 0.465 54 K N 0.356 120.810 120.400 0.090 0.000 2.103 54 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 54 K C 1.815 178.505 176.600 0.150 0.000 1.048 54 K CA 1.464 57.821 56.287 0.116 0.000 0.930 54 K CB -0.047 32.498 32.500 0.075 0.000 0.716 54 K HN 0.107 nan 8.250 nan 0.000 0.444 55 R N 0.471 121.040 120.500 0.115 0.000 2.120 55 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 55 R C 2.055 178.420 176.300 0.108 0.000 1.123 55 R CA 1.541 57.700 56.100 0.098 0.000 0.975 55 R CB -0.231 30.112 30.300 0.073 0.000 0.866 55 R HN 0.386 nan 8.270 nan 0.000 0.446 56 D N -0.131 120.358 120.400 0.148 0.000 2.091 56 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 56 D C 1.179 177.561 176.300 0.136 0.000 0.980 56 D CA 1.081 55.167 54.000 0.143 0.000 0.831 56 D CB 0.075 41.001 40.800 0.210 0.000 0.987 56 D HN 0.067 nan 8.370 nan 0.000 0.460 57 F N 0.626 120.601 119.950 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 0.023 39.081 39.000 0.095 0.000 1.115 57 F HN -0.155 nan 8.300 nan 0.000 0.582 58 R N 0.622 121.236 120.500 0.190 0.000 2.119 58 R HA -0.007 4.333 4.340 -0.000 0.000 0.222 58 R C 1.426 177.762 176.300 0.060 0.000 1.088 58 R CA 0.780 56.971 56.100 0.152 0.000 0.984 58 R CB -0.216 30.157 30.300 0.121 0.000 0.884 58 R HN -0.103 nan 8.270 nan 0.000 0.447 59 R N 0.388 120.881 120.500 -0.012 0.000 4.624 59 R HA 0.120 4.460 4.340 -0.000 0.000 0.214 59 R C 0.036 176.209 176.300 -0.212 0.000 2.026 59 R CA 0.196 56.239 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 -1.706 119.376 121.223 -0.235 0.000 3.383 60 L HA 0.212 4.552 4.340 -0.000 0.000 0.169 60 L C 0.127 176.645 176.870 -0.586 0.000 1.161 60 L CA 0.350 54.880 54.840 -0.517 0.000 0.847 60 L CB -0.630 41.032 42.059 -0.661 0.000 1.514 60 L HN 0.336 nan 8.230 nan 0.000 0.582 61 W N 3.771 125.029 121.300 -0.069 0.000 1.828 61 W HA 0.304 4.964 4.660 -0.000 0.000 0.470 61 W C -0.293 176.119 176.519 -0.179 0.000 0.786 61 W CA 0.114 57.394 57.345 -0.109 0.000 1.816 61 W CB -0.213 29.215 29.460 -0.052 0.000 1.798 61 W HN 0.224 nan 8.180 nan 0.000 0.252 62 I N -0.697 119.753 120.570 -0.200 0.000 2.739 62 I HA 0.028 4.198 4.170 -0.000 0.000 0.309 62 I C 0.142 176.116 176.117 -0.239 0.000 1.422 62 I CA 0.008 61.146 61.300 -0.269 0.000 0.738 62 I CB -0.632 37.328 38.000 -0.066 0.000 2.327 62 I HN 0.061 nan 8.210 nan 0.000 0.758 63 Q N 0.429 120.065 119.800 -0.273 0.000 2.142 63 Q HA 0.267 4.607 4.340 -0.000 0.000 0.216 63 Q C 1.769 177.633 176.000 -0.227 0.000 0.708 63 Q CA 0.544 56.211 55.803 -0.226 0.000 0.879 63 Q CB 0.884 29.483 28.738 -0.232 0.000 1.261 63 Q HN 0.444 nan 8.270 nan 0.000 0.452 64 R N 0.869 121.215 120.500 -0.256 0.000 2.074 64 R HA 0.152 4.492 4.340 -0.000 0.000 0.218 64 R C 1.881 178.116 176.300 -0.107 0.000 1.137 64 R CA 1.086 57.095 56.100 -0.152 0.000 0.998 64 R CB -0.759 29.456 30.300 -0.142 0.000 0.895 64 R HN 0.158 nan 8.270 nan 0.000 0.442 65 I N 1.778 122.291 120.570 -0.095 0.000 3.001 65 I HA -0.052 4.118 4.170 -0.000 0.000 0.268 65 I C 1.448 177.280 176.117 -0.475 0.000 1.267 65 I CA 0.880 62.059 61.300 -0.202 0.000 1.472 65 I CB -0.520 37.379 38.000 -0.168 0.000 1.089 65 I HN 0.343 nan 8.210 nan 0.000 0.468 66 N N 1.727 120.123 118.700 -0.507 0.000 2.028 66 N HA -0.065 4.675 4.740 -0.000 0.000 0.194 66 N C 0.481 175.912 175.510 -0.132 0.000 1.050 66 N CA 1.908 54.748 53.050 -0.350 0.000 0.848 66 N CB -0.030 38.327 38.487 -0.216 0.000 1.038 66 N HN 0.275 nan 8.380 nan 0.000 0.423 67 A N -1.825 120.894 122.820 -0.167 0.000 2.913 67 A HA 0.542 4.862 4.320 -0.000 0.000 0.284 67 A C 0.617 178.080 177.584 -0.202 0.000 1.273 67 A CA -0.123 51.809 52.037 -0.175 0.000 0.899 67 A CB 0.031 18.967 19.000 -0.107 0.000 1.444 67 A HN 0.407 nan 8.150 nan 0.000 0.586 68 G N 1.355 109.999 108.800 -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 1.068 175.811 174.900 -0.261 0.000 1.315 68 G CA 0.796 45.758 45.100 -0.229 0.000 0.836 68 G HN 1.710 nan 8.290 nan 0.000 0.580 69 A N 1.111 123.680 122.820 -0.419 0.000 3.056 69 A HA 0.389 4.709 4.320 -0.000 0.000 0.274 69 A C 1.688 178.902 177.584 -0.616 0.000 1.661 69 A CA 0.010 51.756 52.037 -0.485 0.000 1.363 69 A CB -0.436 18.216 19.000 -0.579 0.000 1.139 69 A HN 0.593 nan 8.150 nan 0.000 0.598 70 R N 1.107 121.411 120.500 -0.326 0.000 2.303 70 R HA -0.126 4.214 4.340 -0.000 0.000 0.225 70 R C 0.925 177.132 176.300 -0.154 0.000 1.114 70 R CA 1.454 57.422 56.100 -0.219 0.000 1.007 70 R CB -0.946 29.282 30.300 -0.120 0.000 0.861 70 R HN 0.682 nan 8.270 nan 0.000 0.471 71 L N -2.179 118.943 121.223 -0.168 0.000 2.700 71 L HA 0.096 4.436 4.340 -0.000 0.000 0.240 71 L C 1.002 177.997 176.870 0.208 0.000 1.162 71 L CA 0.882 55.732 54.840 0.017 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 -0.383 118.689 119.070 0.004 0.000 2.570 72 H HA 0.477 5.033 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 -0.043 56.022 56.048 0.027 0.000 1.686 72 H CB 0.290 30.059 29.762 0.011 0.000 1.456 72 H HN 0.261 nan 8.280 nan 0.000 0.592 73 G N -0.388 108.525 108.800 0.188 0.000 3.791 73 G HA2 0.235 4.195 3.960 -0.000 0.000 0.176 73 G HA3 0.235 4.195 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 0.042 45.243 45.100 0.167 0.000 0.928 73 G HN 0.165 nan 8.290 nan 0.000 0.546 74 M N 0.353 119.985 119.600 0.053 0.000 7.127 74 M HA -0.167 4.313 4.480 -0.000 0.000 0.157 74 M C 0.137 176.456 176.300 0.033 0.000 0.623 74 M CA 1.321 56.497 55.300 -0.207 0.000 1.296 74 M CB -1.024 31.427 32.600 -0.249 0.000 0.547 74 M HN 0.664 nan 8.290 nan 0.000 0.190 75 N N -0.511 118.180 118.700 -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 1.275 54.450 53.050 0.207 0.000 0.627 75 N CB 0.384 39.130 38.487 0.431 0.000 2.191 75 N HN 0.924 nan 8.380 nan 0.000 0.910 76 Y N 1.450 121.740 120.300 -0.016 0.000 2.763 76 Y HA -0.433 4.117 4.550 -0.000 0.000 0.475 76 Y C 1.841 177.820 175.900 0.130 0.000 1.111 76 Y CA 3.288 61.396 58.100 0.014 0.000 2.854 76 Y CB -2.052 36.391 38.460 -0.028 0.000 1.106 76 Y HN 0.079 nan 8.280 nan 0.000 0.605 77 S N -0.081 115.330 115.700 -0.481 0.000 2.427 77 S HA -0.216 4.254 4.470 -0.000 0.000 0.231 77 S C 1.107 175.605 174.600 -0.170 0.000 1.045 77 S CA 2.676 60.579 58.200 -0.496 0.000 1.154 77 S CB -0.952 62.122 63.200 -0.210 0.000 1.093 77 S HN 0.793 nan 8.310 nan 0.000 0.422 78 T N 0.733 115.272 114.554 -0.024 0.000 4.098 78 T HA 0.398 4.747 4.350 -0.000 0.000 0.291 78 T C -0.352 174.404 174.700 0.093 0.000 1.440 78 T CA -0.022 62.083 62.100 0.008 0.000 1.164 78 T CB -0.465 68.409 68.868 0.010 0.000 1.313 78 T HN 0.456 nan 8.240 nan 0.000 0.951 79 F N 0.150 120.062 119.950 -0.064 0.000 2.958 79 F HA 0.224 4.751 4.527 -0.000 0.000 0.418 79 F C 1.099 176.887 175.800 -0.020 0.000 0.961 79 F CA -0.341 57.647 58.000 -0.020 0.000 0.919 79 F CB 0.177 39.187 39.000 0.017 0.000 1.395 79 F HN 0.154 nan 8.300 nan 0.000 0.545 80 I N 0.700 121.355 120.570 0.141 0.000 2.567 80 I HA -0.210 3.960 4.170 -0.000 0.000 0.257 80 I C 1.596 177.746 176.117 0.055 0.000 1.184 80 I CA 1.300 62.651 61.300 0.084 0.000 1.451 80 I CB -1.411 36.574 38.000 -0.025 0.000 1.089 80 I HN 0.229 nan 8.210 nan 0.000 0.441 81 N N 1.192 119.895 118.700 0.006 0.000 2.501 81 N HA -0.005 4.735 4.740 -0.000 0.000 0.195 81 N C 1.585 177.073 175.510 -0.038 0.000 1.213 81 N CA 0.719 53.755 53.050 -0.024 0.000 0.864 81 N CB 0.018 38.474 38.487 -0.051 0.000 0.999 81 N HN 0.304 nan 8.380 nan 0.000 0.454 82 G N -0.882 107.916 108.800 -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 1.258 176.214 174.900 0.095 0.000 1.112 82 G CA -0.108 44.989 45.100 -0.005 0.000 0.793 82 G HN 0.224 nan 8.290 nan 0.000 0.526 83 L N 0.365 121.670 121.223 0.136 0.000 1.937 83 L HA 0.047 4.387 4.340 -0.000 0.000 0.213 83 L C 1.889 178.803 176.870 0.072 0.000 1.077 83 L CA 1.096 56.009 54.840 0.122 0.000 0.758 83 L CB -0.300 41.831 42.059 0.120 0.000 0.888 83 L HN 0.056 nan 8.230 nan 0.000 0.433 84 K N 0.283 120.714 120.400 0.051 0.000 2.449 84 K HA -0.001 4.319 4.320 -0.000 0.000 0.237 84 K C 0.599 177.210 176.600 0.020 0.000 1.265 84 K CA 0.197 56.503 56.287 0.031 0.000 1.193 84 K CB 0.027 32.540 32.500 0.022 0.000 1.515 84 K HN 0.074 nan 8.250 nan 0.000 0.259 85 R N 0.357 120.871 120.500 0.024 0.000 2.471 85 R HA 0.232 4.572 4.340 -0.000 0.000 0.326 85 R C -0.714 175.596 176.300 0.017 0.000 0.875 85 R CA 0.197 56.304 56.100 0.011 0.000 1.102 85 R CB 0.606 30.907 30.300 0.000 0.000 1.749 85 R HN 0.351 nan 8.270 nan 0.000 0.487 86 A N -0.030 122.806 122.820 0.026 0.000 2.298 86 A HA 0.401 4.721 4.320 -0.000 0.000 0.302 86 A C 0.346 177.941 177.584 0.018 0.000 1.177 86 A CA -0.539 51.513 52.037 0.026 0.000 0.912 86 A CB 0.453 19.474 19.000 0.035 0.000 1.331 86 A HN 0.263 nan 8.150 nan 0.000 0.504 87 N N -0.555 118.154 118.700 0.016 0.000 2.039 87 N HA -0.069 4.671 4.740 -0.000 0.000 0.193 87 N C 0.112 175.629 175.510 0.011 0.000 1.044 87 N CA 1.646 54.702 53.050 0.011 0.000 0.847 87 N CB -0.159 38.334 38.487 0.010 0.000 1.030 87 N HN 0.564 nan 8.380 nan 0.000 0.422 88 I N 0.945 121.523 120.570 0.013 0.000 2.796 88 I HA 0.055 4.225 4.170 -0.000 0.000 0.277 88 I C 0.732 176.858 176.117 0.015 0.000 1.331 88 I CA -0.290 61.017 61.300 0.012 0.000 0.983 88 I CB 1.519 39.524 38.000 0.008 0.000 1.410 88 I HN -0.031 nan 8.210 nan 0.000 0.561 89 D N 3.143 123.554 120.400 0.019 0.000 2.087 89 D HA -0.128 4.512 4.640 -0.000 0.000 0.218 89 D C 1.624 177.936 176.300 0.020 0.000 0.982 89 D CA 1.867 55.882 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 -0.086 121.148 121.223 0.019 0.000 4.155 90 L HA -0.321 4.019 4.340 -0.000 0.000 0.053 90 L C 0.852 177.731 176.870 0.016 0.000 4.015 90 L CA 1.890 56.739 54.840 0.015 0.000 0.957 90 L CB -2.188 39.877 42.059 0.010 0.000 3.356 90 L HN 0.350 nan 8.230 nan 0.000 0.924 91 N N 0.913 119.619 118.700 0.010 0.000 2.226 91 N HA -0.055 4.685 4.740 -0.000 0.000 0.232 91 N C 0.776 176.292 175.510 0.010 0.000 1.255 91 N CA 0.999 54.052 53.050 0.005 0.000 0.855 91 N CB 0.614 39.100 38.487 -0.003 0.000 1.095 91 N HN 0.287 nan 8.380 nan 0.000 0.444 92 R N 0.625 121.126 120.500 0.002 0.000 3.040 92 R HA 0.133 4.473 4.340 -0.000 0.000 0.097 92 R C -0.103 176.178 176.300 -0.032 0.000 0.899 92 R CA -0.204 55.900 56.100 0.007 0.000 0.710 92 R CB -0.613 29.706 30.300 0.031 0.000 0.643 92 R HN 0.688 nan 8.270 nan 0.000 0.353 93 K N 1.201 121.582 120.400 -0.032 0.000 2.229 93 K HA 0.179 4.499 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 0.299 56.526 56.287 -0.100 0.000 0.866 93 K CB 0.550 33.027 32.500 -0.038 0.000 1.028 93 K HN 0.163 nan 8.250 nan 0.000 0.514 94 V N -2.109 117.668 119.914 -0.228 0.000 0.402 94 V HA -0.302 3.818 4.120 -0.000 0.000 0.092 94 V C 1.248 177.186 176.094 -0.260 0.000 2.689 94 V CA 1.601 63.777 62.300 -0.208 0.000 3.787 94 V CB -1.461 30.298 31.823 -0.107 0.000 1.047 94 V HN 0.800 nan 8.190 nan 0.000 1.102 95 L N 0.882 121.980 121.223 -0.209 0.000 2.622 95 L HA 0.443 4.783 4.340 -0.000 0.000 0.233 95 L C 2.032 178.746 176.870 -0.261 0.000 1.156 95 L CA 2.279 57.014 54.840 -0.174 0.000 0.866 95 L CB -0.163 41.838 42.059 -0.097 0.000 0.980 95 L HN 0.497 nan 8.230 nan 0.000 0.448 96 A N -1.367 121.156 122.820 -0.496 0.000 1.956 96 A HA -0.003 4.317 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 0.894 52.421 52.037 -0.850 0.000 0.675 96 A CB -0.298 17.997 19.000 -1.175 0.000 0.845 96 A HN 0.415 nan 8.150 nan 0.000 0.455 97 D N 0.187 119.899 120.400 -1.146 0.000 2.178 97 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 97 D C 1.565 177.743 176.300 -0.202 0.000 0.974 97 D CA 0.805 54.372 54.000 -0.721 0.000 0.841 97 D CB -0.010 40.556 40.800 -0.389 0.000 0.953 97 D HN 0.328 nan 8.370 nan 0.000 0.478 98 I N 0.721 121.168 120.570 -0.206 0.000 2.584 98 I HA 0.003 4.173 4.170 -0.000 0.000 0.255 98 I C 2.228 178.319 176.117 -0.045 0.000 1.145 98 I CA 0.425 61.672 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 0.955 123.737 122.820 -0.063 0.000 2.178 99 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 99 A C 2.319 179.979 177.584 0.127 0.000 1.157 99 A CA 1.408 53.470 52.037 0.041 0.000 0.689 99 A CB -0.495 18.557 19.000 0.087 0.000 0.787 99 A HN 0.381 nan 8.150 nan 0.000 0.465 100 A N -1.394 121.514 122.820 0.148 0.000 2.206 100 A HA 0.105 4.425 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 0.764 52.916 52.037 0.193 0.000 0.761 100 A CB -0.254 18.912 19.000 0.276 0.000 0.801 100 A HN 0.365 nan 8.150 nan 0.000 0.473 101 R N 0.416 120.949 120.500 0.056 0.000 1.906 101 R HA 0.145 4.485 4.340 -0.000 0.000 0.186 101 R C -0.111 176.187 176.300 -0.005 0.000 1.615 101 R CA 0.386 56.500 56.100 0.024 0.000 1.265 101 R CB -0.793 29.511 30.300 0.007 0.000 0.976 101 R HN 0.344 nan 8.270 nan 0.000 0.487 102 E N 1.754 121.930 120.200 -0.040 0.000 2.217 102 E HA 0.119 4.469 4.350 -0.000 0.000 0.279 102 E C -1.984 174.522 176.600 -0.157 0.000 1.068 102 E CA -1.549 54.803 56.400 -0.081 0.000 0.882 102 E CB 1.377 31.023 29.700 -0.090 0.000 1.039 102 E HN 0.102 nan 8.360 nan 0.000 0.418 103 P HA -0.078 nan 4.420 nan 0.000 0.226 103 P C -0.432 176.558 177.300 -0.518 0.000 1.153 103 P CA 0.824 63.785 63.100 -0.232 0.000 0.777 103 P CB 0.318 31.991 31.700 -0.045 0.000 0.794 104 E N -0.272 119.722 120.200 -0.343 0.000 2.424 104 E HA 0.193 4.543 4.350 -0.000 0.000 0.237 104 E C 0.778 177.143 176.600 -0.392 0.000 1.381 104 E CA -0.256 55.953 56.400 -0.317 0.000 1.587 104 E CB -0.269 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 0.870 123.250 122.820 -0.733 0.000 2.345 105 A HA 0.146 4.466 4.320 -0.000 0.000 0.225 105 A C 0.095 177.464 177.584 -0.358 0.000 1.243 105 A CA -0.166 51.578 52.037 -0.490 0.000 0.875 105 A CB -0.272 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 -2.645 117.328 119.950 0.039 0.000 3.015 106 F HA 0.444 4.971 4.527 -0.000 0.000 0.415 106 F C -0.087 175.710 175.800 -0.005 0.000 1.185 106 F CA -1.035 56.991 58.000 0.044 0.000 1.188 106 F CB -0.529 38.525 39.000 0.091 0.000 2.558 106 F HN -0.050 nan 8.300 nan 0.000 0.587 107 K N 1.410 121.834 120.400 0.039 0.000 2.386 107 K HA 0.662 4.982 4.320 -0.000 0.000 0.237 107 K C 1.431 178.023 176.600 -0.014 0.000 1.122 107 K CA 0.710 56.985 56.287 -0.020 0.000 0.838 107 K CB 0.240 32.712 32.500 -0.047 0.000 1.364 107 K HN 0.352 nan 8.250 nan 0.000 0.440 108 A N 1.571 124.390 122.820 -0.003 0.000 2.532 108 A HA 0.259 4.579 4.320 -0.000 0.000 0.273 108 A C 0.068 177.672 177.584 0.034 0.000 1.342 108 A CA -0.141 51.901 52.037 0.008 0.000 0.929 108 A CB 0.081 19.081 19.000 -0.000 0.000 1.051 108 A HN 0.297 nan 8.150 nan 0.000 0.521 109 L N 0.648 121.909 121.223 0.064 0.000 2.511 109 L HA 0.416 4.756 4.340 -0.000 0.000 0.252 109 L C -0.520 176.450 176.870 0.167 0.000 1.542 109 L CA 0.352 55.256 54.840 0.106 0.000 0.822 109 L CB 0.397 42.518 42.059 0.103 0.000 1.050 109 L HN 0.131 nan 8.230 nan 0.000 0.516 110 V N 0.143 120.140 119.914 0.138 0.000 5.538 110 V HA 0.107 4.227 4.120 -0.000 0.000 0.108 110 V C -0.194 175.999 176.094 0.166 0.000 1.027 110 V CA 0.342 62.744 62.300 0.170 0.000 1.178 110 V CB 0.430 32.293 31.823 0.068 0.000 1.799 110 V HN 0.552 nan 8.190 nan 0.000 0.592 111 D N 1.616 122.076 120.400 0.099 0.000 2.801 111 D HA 0.541 5.181 4.640 -0.000 0.000 0.232 111 D C 0.057 176.389 176.300 0.054 0.000 1.128 111 D CA 0.801 54.844 54.000 0.071 0.000 1.003 111 D CB 0.512 41.340 40.800 0.046 0.000 1.110 111 D HN 0.553 nan 8.370 nan 0.000 0.477 112 A N 0.568 123.429 122.820 0.069 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 52.185 52.037 0.055 0.000 1.189 112 A CB -0.270 18.763 19.000 0.055 0.000 1.175 112 A HN 0.505 nan 8.150 nan 0.000 0.451 113 S N -1.981 113.760 115.700 0.068 0.000 1.707 113 S HA 0.040 4.510 4.470 -0.000 0.000 0.180 113 S C 1.275 175.876 174.600 0.002 0.000 0.716 113 S CA 0.555 58.788 58.200 0.056 0.000 1.700 113 S CB -0.719 62.555 63.200 0.124 0.000 1.074 113 S HN 0.330 nan 8.310 nan 0.000 0.418 114 R N 3.114 123.640 120.500 0.042 0.000 2.103 114 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 114 R C 1.107 177.351 176.300 -0.092 0.000 1.132 114 R CA 2.356 58.441 56.100 -0.025 0.000 0.925 114 R CB -0.305 30.046 30.300 0.085 0.000 0.842 114 R HN 0.729 nan 8.270 nan 0.000 0.430 115 N N -0.403 118.275 118.700 -0.036 0.000 2.389 115 N HA 0.065 4.805 4.740 -0.000 0.000 0.260 115 N C -1.053 174.438 175.510 -0.031 0.000 1.191 115 N CA 0.155 53.181 53.050 -0.041 0.000 0.885 115 N CB 1.256 39.731 38.487 -0.020 0.000 1.162 115 N HN 0.143 nan 8.380 nan 0.000 0.512 116 A N 1.061 123.861 122.820 -0.033 0.000 3.048 116 A HA 0.285 4.605 4.320 -0.000 0.000 0.264 116 A C 0.802 178.367 177.584 -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 18.913 19.000 -0.010 0.000 1.074 116 A HN 0.250 nan 8.150 nan 0.000 0.621 117 R N -0.153 120.328 120.500 -0.032 0.000 4.142 117 R HA 0.166 4.506 4.340 -0.000 0.000 0.135 117 R C 0.482 176.768 176.300 -0.022 0.000 0.823 117 R CA 0.941 57.021 56.100 -0.033 0.000 0.963 117 R CB -0.349 29.924 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