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 1vp0_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 -1.525 118.978 120.500 0.004 0.000 3.286 3 R HA 0.148 4.488 4.340 0.000 0.000 0.524 3 R C -0.313 175.990 176.300 0.005 0.000 0.855 3 R CA 1.872 57.975 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 1.069 nan 8.270 nan 0.000 0.541 4 A N 1.284 124.107 122.820 0.006 0.000 1.472 4 A HA 0.311 4.631 4.320 0.000 0.000 0.214 4 A C -0.408 177.180 177.584 0.007 0.000 1.836 4 A CA 0.592 52.633 52.037 0.006 0.000 1.436 4 A CB 0.105 19.110 19.000 0.007 0.000 1.362 4 A HN 0.732 nan 8.150 nan 0.000 0.359 5 K N 2.015 122.420 120.400 0.008 0.000 5.728 5 K HA -0.121 4.199 4.320 0.000 0.000 0.427 5 K C 0.044 176.650 176.600 0.011 0.000 1.056 5 K CA 1.132 57.424 56.287 0.009 0.000 1.274 5 K CB -1.739 30.766 32.500 0.007 0.000 1.831 5 K HN 1.024 nan 8.250 nan 0.000 0.384 6 T N -0.615 113.948 114.554 0.015 0.000 3.218 6 T HA 0.363 4.713 4.350 0.000 0.000 0.236 6 T C 1.146 175.859 174.700 0.023 0.000 1.005 6 T CA 0.070 62.182 62.100 0.019 0.000 1.055 6 T CB 0.790 69.671 68.868 0.022 0.000 1.136 6 T HN 0.371 nan 8.240 nan 0.000 0.577 7 G N 0.416 109.226 108.800 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 0.507 175.415 174.900 0.014 0.000 1.236 7 G CA -0.203 44.906 45.100 0.016 0.000 0.927 7 G HN 0.610 nan 8.290 nan 0.000 0.530 8 I N -1.977 118.603 120.570 0.018 0.000 5.251 8 I HA 0.183 4.353 4.170 0.000 0.000 0.340 8 I C 1.754 177.884 176.117 0.021 0.000 1.201 8 I CA 0.252 61.561 61.300 0.015 0.000 1.500 8 I CB 0.369 38.375 38.000 0.009 0.000 1.636 8 I HN -0.108 nan 8.210 nan 0.000 0.561 9 V N 3.068 122.995 119.914 0.023 0.000 2.667 9 V HA -0.089 4.031 4.120 0.000 0.000 0.252 9 V C 1.699 177.816 176.094 0.040 0.000 1.065 9 V CA 1.688 64.002 62.300 0.023 0.000 1.083 9 V CB -0.651 31.182 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 4.263 10 R HA 0.241 4.581 4.340 0.000 0.000 0.248 10 R C 1.275 177.675 176.300 0.167 0.000 1.796 10 R CA 0.016 56.190 56.100 0.123 0.000 1.518 10 R CB -0.064 30.326 30.300 0.151 0.000 1.342 10 R HN 0.247 nan 8.270 nan 0.000 0.706 11 R N 0.543 121.103 120.500 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 0.064 0.000 1.078 11 R CA 0.327 56.460 56.100 0.056 0.000 1.139 11 R CB -0.090 30.221 30.300 0.017 0.000 1.120 11 R HN 0.262 nan 8.270 nan 0.000 0.536 12 R N 0.224 120.744 120.500 0.034 0.000 2.193 12 R HA -0.107 4.233 4.340 0.000 0.000 0.229 12 R C 1.816 178.112 176.300 -0.006 0.000 1.110 12 R CA 1.390 57.494 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 -0.239 120.266 120.500 0.009 0.000 2.070 13 R HA -0.133 4.207 4.340 0.000 0.000 0.232 13 R C 1.798 178.001 176.300 -0.161 0.000 1.138 13 R CA 2.258 58.308 56.100 -0.083 0.000 0.936 13 R CB -0.589 29.644 30.300 -0.112 0.000 0.839 13 R HN 0.377 nan 8.270 nan 0.000 0.429 14 H N -0.541 118.403 119.070 -0.209 0.000 2.422 14 H HA -0.064 4.492 4.556 0.000 0.000 0.298 14 H C 1.703 176.893 175.328 -0.230 0.000 1.098 14 H CA 1.831 57.700 56.048 -0.297 0.000 1.315 14 H CB 0.014 29.562 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 1.892 178.457 176.600 -0.057 0.000 1.052 15 K CA 0.784 57.041 56.287 -0.050 0.000 0.965 15 K CB 0.167 32.646 32.500 -0.034 0.000 0.746 15 K HN 0.046 nan 8.250 nan 0.000 0.457 16 K N -0.424 119.939 120.400 -0.062 0.000 2.360 16 K HA -0.056 4.264 4.320 0.000 0.000 0.201 16 K C 1.411 177.974 176.600 -0.063 0.000 1.046 16 K CA 1.005 57.257 56.287 -0.058 0.000 0.940 16 K CB 0.065 32.528 32.500 -0.061 0.000 0.748 16 K HN 0.077 nan 8.250 nan 0.000 0.465 17 V N -0.172 119.693 119.914 -0.082 0.000 3.635 17 V HA 0.092 4.212 4.120 0.000 0.000 0.266 17 V C 1.020 177.089 176.094 -0.042 0.000 1.316 17 V CA -0.028 62.235 62.300 -0.061 0.000 1.060 17 V CB 0.177 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 2.023 178.853 176.870 -0.067 0.000 1.156 18 L CA 1.169 55.976 54.840 -0.056 0.000 0.866 18 L CB -0.781 41.239 42.059 -0.065 0.000 0.980 18 L HN 0.410 nan 8.230 nan 0.000 0.448 19 K N 0.168 120.534 120.400 -0.057 0.000 2.160 19 K HA -0.217 4.103 4.320 0.000 0.000 0.206 19 K C 1.159 177.711 176.600 -0.080 0.000 1.047 19 K CA 1.018 57.271 56.287 -0.057 0.000 0.930 19 K CB -0.144 32.331 32.500 -0.042 0.000 0.720 19 K HN 0.051 nan 8.250 nan 0.000 0.450 20 R N 1.163 121.607 120.500 -0.093 0.000 3.732 20 R HA 0.110 4.450 4.340 0.000 0.000 0.258 20 R C -0.019 176.098 176.300 -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 29.706 30.300 -0.101 0.000 1.308 20 R HN 0.124 nan 8.270 nan 0.000 0.634 21 A N 1.537 124.217 122.820 -0.234 0.000 2.426 21 A HA 0.034 4.354 4.320 0.000 0.000 0.247 21 A C 0.350 177.754 177.584 -0.301 0.000 1.389 21 A CA -0.348 51.532 52.037 -0.261 0.000 1.129 21 A CB -0.749 18.170 19.000 -0.135 0.000 0.928 21 A HN 0.529 nan 8.150 nan 0.000 0.557 22 K N -0.860 119.288 120.400 -0.421 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 56.112 56.287 -0.277 0.000 0.839 22 K CB -0.030 32.343 32.500 -0.211 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 2.690 23 G HA2 0.112 4.072 3.960 0.000 0.000 0.294 23 G HA3 0.112 4.072 3.960 0.000 0.000 0.294 23 G C -0.267 174.814 174.900 0.302 0.000 0.793 23 G CA -0.526 44.628 45.100 0.089 0.000 1.818 23 G HN 0.555 nan 8.290 nan 0.000 0.515 24 F N 0.390 120.390 119.950 0.083 0.000 2.258 24 F HA 0.461 4.988 4.527 0.000 0.000 0.262 24 F C 0.714 176.662 175.800 0.247 0.000 1.124 24 F CA -0.567 57.519 58.000 0.144 0.000 1.069 24 F CB 0.593 39.676 39.000 0.139 0.000 1.081 24 F HN 0.404 nan 8.300 nan 0.000 0.555 25 W N -0.407 121.044 121.300 0.251 0.000 3.707 25 W HA 0.402 5.062 4.660 0.000 0.000 0.294 25 W C 0.246 176.827 176.519 0.102 0.000 1.248 25 W CA 0.149 57.568 57.345 0.124 0.000 1.217 25 W CB 0.771 30.273 29.460 0.069 0.000 1.306 25 W HN 0.594 nan 8.180 nan 0.000 0.532 26 G N 1.937 110.392 108.800 -0.574 0.000 4.230 26 G HA2 -0.377 3.583 3.960 0.000 0.000 0.340 26 G HA3 -0.377 3.583 3.960 0.000 0.000 0.340 26 G C 0.692 175.517 174.900 -0.125 0.000 1.315 26 G CA 1.253 46.090 45.100 -0.439 0.000 1.033 26 G HN 1.475 nan 8.290 nan 0.000 0.741 27 S N 0.238 115.964 115.700 0.043 0.000 2.924 27 S HA 0.372 4.842 4.470 0.000 0.000 0.244 27 S C 0.474 175.138 174.600 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 63.244 63.200 0.036 0.000 1.295 27 S HN 0.566 nan 8.310 nan 0.000 0.500 28 R N 1.355 121.960 120.500 0.174 0.000 4.576 28 R HA 0.206 4.546 4.340 0.000 0.000 0.185 28 R C 0.783 177.137 176.300 0.090 0.000 1.837 28 R CA 0.208 56.437 56.100 0.214 0.000 1.520 28 R CB -0.153 30.395 30.300 0.413 0.000 1.403 28 R HN 0.294 nan 8.270 nan 0.000 0.831 29 S N 0.006 115.729 115.700 0.039 0.000 2.615 29 S HA 0.145 4.615 4.470 0.000 0.000 0.277 29 S C 0.456 175.050 174.600 -0.011 0.000 1.068 29 S CA -0.202 57.982 58.200 -0.027 0.000 1.315 29 S CB 0.580 63.759 63.200 -0.035 0.000 1.193 29 S HN 0.429 nan 8.310 nan 0.000 0.656 30 K N 0.629 121.045 120.400 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 56.018 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 0.230 120.091 119.800 0.102 0.000 1.900 31 Q HA -0.163 4.177 4.340 0.000 0.000 0.219 31 Q C -0.136 176.012 176.000 0.246 0.000 1.012 31 Q CA 1.817 57.715 55.803 0.158 0.000 0.876 31 Q CB -0.102 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 -0.622 119.743 120.300 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 1.041 59.211 58.100 0.116 0.000 1.272 32 Y CB -0.992 37.506 38.460 0.062 0.000 1.665 32 Y HN 0.407 nan 8.280 nan 0.000 0.396 33 R N -0.063 120.624 120.500 0.312 0.000 3.433 33 R HA 0.046 4.386 4.340 0.000 0.000 0.029 33 R C -0.215 176.191 176.300 0.178 0.000 0.821 33 R CA 0.851 57.085 56.100 0.222 0.000 3.057 33 R CB -0.827 29.576 30.300 0.171 0.000 0.871 33 R HN 0.441 nan 8.270 nan 0.000 0.536 34 N N 1.146 119.951 118.700 0.175 0.000 3.115 34 N HA 0.279 5.019 4.740 0.000 0.000 0.305 34 N C 0.259 175.905 175.510 0.226 0.000 1.305 34 N CA 0.447 53.605 53.050 0.180 0.000 1.154 34 N CB 0.525 39.129 38.487 0.195 0.000 1.454 34 N HN 0.375 nan 8.380 nan 0.000 0.551 35 A N 0.404 123.350 122.820 0.211 0.000 1.730 35 A HA 0.138 4.458 4.320 0.000 0.000 0.160 35 A C 0.154 177.888 177.584 0.248 0.000 1.746 35 A CA -0.445 51.715 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 1.289 121.274 119.950 0.058 0.000 2.651 36 F HA 0.294 4.821 4.527 0.000 0.000 0.369 36 F C 1.045 176.884 175.800 0.065 0.000 1.187 36 F CA 0.431 58.456 58.000 0.043 0.000 1.335 36 F CB 0.190 39.203 39.000 0.022 0.000 1.707 36 F HN 0.337 nan 8.300 nan 0.000 0.637 37 Q N -0.428 119.366 119.800 -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 56.983 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 0.497 nan 8.270 nan 0.000 0.343 38 T N -0.231 114.385 114.554 0.102 0.000 2.995 38 T HA 0.043 4.393 4.350 0.000 0.000 0.269 38 T C 1.745 176.591 174.700 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 0.289 0.000 0.891 38 T HN 0.027 nan 8.240 nan 0.000 0.492 39 L N 0.274 121.637 121.223 0.232 0.000 2.179 39 L HA 0.206 4.546 4.340 0.000 0.000 0.208 39 L C 2.249 179.200 176.870 0.136 0.000 1.096 39 L CA 1.004 55.975 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 -0.114 121.147 121.223 0.063 0.000 2.478 40 L HA -0.094 4.246 4.340 0.000 0.000 0.223 40 L C 2.097 178.978 176.870 0.019 0.000 1.140 40 L CA 0.936 55.780 54.840 0.006 0.000 0.842 40 L CB -1.156 40.845 42.059 -0.097 0.000 0.953 40 L HN 0.426 nan 8.230 nan 0.000 0.452 41 N N 0.871 119.591 118.700 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 0.949 54.008 53.050 0.015 0.000 0.891 41 N CB 0.620 39.082 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 0.505 4.825 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 0.130 0.000 0.875 42 A CB -0.335 18.819 19.000 0.257 0.000 0.925 42 A HN 0.318 nan 8.150 nan 0.000 0.493 43 A N -0.028 122.837 122.820 0.075 0.000 3.165 43 A HA 0.613 4.933 4.320 0.000 0.000 0.331 43 A C 0.478 178.105 177.584 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 -0.879 113.731 114.554 0.094 0.000 1.999 44 T HA 0.195 4.545 4.350 0.000 0.000 0.176 44 T C 0.780 175.610 174.700 0.217 0.000 0.685 44 T CA 0.462 62.665 62.100 0.172 0.000 1.245 44 T CB -0.388 68.649 68.868 0.282 0.000 2.785 44 T HN 0.574 nan 8.240 nan 0.000 0.425 45 Y N 1.468 121.821 120.300 0.088 0.000 2.465 45 Y HA 0.513 5.063 4.550 0.000 0.000 0.311 45 Y C 1.371 177.327 175.900 0.093 0.000 1.204 45 Y CA -0.397 57.764 58.100 0.103 0.000 1.272 45 Y CB -1.147 37.352 38.460 0.064 0.000 1.083 45 Y HN 0.266 nan 8.280 nan 0.000 0.508 46 E N 0.168 120.213 120.200 -0.258 0.000 2.153 46 E HA -0.193 4.157 4.350 0.000 0.000 0.194 46 E C 1.645 178.213 176.600 -0.054 0.000 0.988 46 E CA 1.455 57.714 56.400 -0.235 0.000 0.811 46 E CB -0.636 29.009 29.700 -0.093 0.000 0.746 46 E HN 0.717 nan 8.360 nan 0.000 0.466 47 Y N 0.949 121.209 120.300 -0.066 0.000 2.145 47 Y HA -0.098 4.452 4.550 0.000 0.000 0.286 47 Y C 0.905 176.798 175.900 -0.012 0.000 1.145 47 Y CA 1.534 59.621 58.100 -0.020 0.000 1.148 47 Y CB 0.155 38.621 38.460 0.010 0.000 0.981 47 Y HN -0.182 nan 8.280 nan 0.000 0.507 48 R N 1.052 121.400 120.500 -0.253 0.000 3.130 48 R HA 0.083 4.423 4.340 0.000 0.000 0.348 48 R C -0.115 176.124 176.300 -0.101 0.000 1.241 48 R CA 0.072 55.987 56.100 -0.308 0.000 1.141 48 R CB -0.096 30.085 30.300 -0.198 0.000 1.453 48 R HN 0.310 nan 8.270 nan 0.000 0.590 49 D N -0.012 120.306 120.400 -0.136 0.000 2.424 49 D HA 0.106 4.746 4.640 0.000 0.000 0.220 49 D C 0.787 177.045 176.300 -0.071 0.000 1.150 49 D CA 0.204 54.137 54.000 -0.112 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 -0.164 120.286 120.500 -0.082 0.000 2.549 50 R HA 0.165 4.505 4.340 0.000 0.000 0.361 50 R C 1.256 177.515 176.300 -0.069 0.000 0.969 50 R CA 0.010 56.067 56.100 -0.072 0.000 1.158 50 R CB 1.137 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 0.045 120.506 120.500 -0.065 0.000 2.342 51 R HA 0.201 4.541 4.340 0.000 0.000 0.179 51 R C 1.499 177.793 176.300 -0.011 0.000 0.989 51 R CA 0.667 56.736 56.100 -0.051 0.000 1.125 51 R CB -0.641 29.610 30.300 -0.083 0.000 1.211 51 R HN -0.066 nan 8.270 nan 0.000 0.568 52 N N 1.086 119.787 118.700 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 1.069 54.146 53.050 0.044 0.000 0.880 52 N CB 0.111 38.644 38.487 0.077 0.000 0.965 52 N HN 0.074 nan 8.380 nan 0.000 0.437 53 K N 1.882 122.322 120.400 0.066 0.000 2.360 53 K HA -0.119 4.201 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 -0.178 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 0.363 120.818 120.400 0.090 0.000 2.103 54 K HA -0.177 4.143 4.320 0.000 0.000 0.207 54 K C 1.815 178.505 176.600 0.150 0.000 1.048 54 K CA 1.472 57.828 56.287 0.116 0.000 0.930 54 K CB -0.048 32.497 32.500 0.075 0.000 0.716 54 K HN 0.107 nan 8.250 nan 0.000 0.444 55 R N 0.472 121.042 120.500 0.115 0.000 2.127 55 R HA -0.129 4.211 4.340 0.000 0.000 0.238 55 R C 2.055 178.420 176.300 0.108 0.000 1.134 55 R CA 1.540 57.699 56.100 0.098 0.000 0.975 55 R CB -0.232 30.112 30.300 0.073 0.000 0.865 55 R HN 0.388 nan 8.270 nan 0.000 0.447 56 D N -0.129 120.360 120.400 0.148 0.000 2.091 56 D HA -0.101 4.539 4.640 0.000 0.000 0.199 56 D C 1.179 177.559 176.300 0.135 0.000 0.980 56 D CA 1.083 55.168 54.000 0.143 0.000 0.831 56 D CB 0.073 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 0.625 120.601 119.950 0.043 0.000 2.802 57 F HA 0.052 4.579 4.527 0.000 0.000 0.300 57 F C 2.143 177.995 175.800 0.086 0.000 1.168 57 F CA 0.124 58.158 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 0.620 121.234 120.500 0.189 0.000 2.119 58 R HA -0.007 4.333 4.340 0.000 0.000 0.222 58 R C 1.432 177.767 176.300 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 -0.102 nan 8.270 nan 0.000 0.447 59 R N 0.382 120.875 120.500 -0.012 0.000 4.624 59 R HA 0.119 4.459 4.340 0.000 0.000 0.214 59 R C 0.040 176.212 176.300 -0.213 0.000 2.026 59 R CA 0.197 56.241 56.100 -0.094 0.000 1.676 59 R CB -0.333 29.910 30.300 -0.096 0.000 1.291 59 R HN 0.221 nan 8.270 nan 0.000 0.739 60 L N -1.715 119.366 121.223 -0.236 0.000 3.383 60 L HA 0.212 4.552 4.340 0.000 0.000 0.169 60 L C 0.128 176.646 176.870 -0.586 0.000 1.161 60 L CA 0.350 54.880 54.840 -0.517 0.000 0.847 60 L CB -0.634 41.028 42.059 -0.662 0.000 1.514 60 L HN 0.334 nan 8.230 nan 0.000 0.582 61 W N 3.770 125.029 121.300 -0.069 0.000 1.828 61 W HA 0.302 4.962 4.660 0.000 0.000 0.470 61 W C -0.289 176.123 176.519 -0.179 0.000 0.786 61 W CA 0.117 57.397 57.345 -0.109 0.000 1.816 61 W CB -0.217 29.211 29.460 -0.052 0.000 1.798 61 W HN 0.224 nan 8.180 nan 0.000 0.252 62 I N -0.712 119.738 120.570 -0.200 0.000 2.739 62 I HA 0.028 4.198 4.170 0.000 0.000 0.309 62 I C 0.146 176.120 176.117 -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 37.329 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 1.769 177.633 176.000 -0.226 0.000 0.708 63 Q CA 0.540 56.207 55.803 -0.226 0.000 0.879 63 Q CB 0.892 29.491 28.738 -0.232 0.000 1.261 63 Q HN 0.445 nan 8.270 nan 0.000 0.452 64 R N 0.862 121.209 120.500 -0.255 0.000 2.074 64 R HA 0.153 4.493 4.340 0.000 0.000 0.218 64 R C 1.877 178.113 176.300 -0.107 0.000 1.137 64 R CA 1.079 57.089 56.100 -0.151 0.000 0.998 64 R CB -0.753 29.462 30.300 -0.140 0.000 0.895 64 R HN 0.158 nan 8.270 nan 0.000 0.442 65 I N 1.772 122.285 120.570 -0.095 0.000 3.001 65 I HA -0.049 4.121 4.170 0.000 0.000 0.268 65 I C 1.447 177.279 176.117 -0.475 0.000 1.267 65 I CA 0.874 62.053 61.300 -0.202 0.000 1.472 65 I CB -0.516 37.382 38.000 -0.170 0.000 1.089 65 I HN 0.342 nan 8.210 nan 0.000 0.468 66 N N 1.733 120.129 118.700 -0.507 0.000 2.028 66 N HA -0.065 4.675 4.740 0.000 0.000 0.194 66 N C 0.481 175.911 175.510 -0.132 0.000 1.050 66 N CA 1.908 54.748 53.050 -0.350 0.000 0.848 66 N CB -0.029 38.328 38.487 -0.216 0.000 1.038 66 N HN 0.275 nan 8.380 nan 0.000 0.423 67 A N -1.832 120.888 122.820 -0.167 0.000 2.913 67 A HA 0.541 4.861 4.320 0.000 0.000 0.284 67 A C 0.619 178.082 177.584 -0.202 0.000 1.273 67 A CA -0.121 51.811 52.037 -0.175 0.000 0.899 67 A CB 0.025 18.961 19.000 -0.106 0.000 1.444 67 A HN 0.406 nan 8.150 nan 0.000 0.586 68 G N 1.355 109.998 108.800 -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 0.799 45.762 45.100 -0.229 0.000 0.836 68 G HN 1.711 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 -0.618 0.000 1.661 69 A CA 0.010 51.756 52.037 -0.486 0.000 1.363 69 A CB -0.434 18.216 19.000 -0.582 0.000 1.139 69 A HN 0.593 nan 8.150 nan 0.000 0.598 70 R N 1.103 121.407 120.500 -0.327 0.000 2.303 70 R HA -0.128 4.212 4.340 0.000 0.000 0.225 70 R C 0.927 177.134 176.300 -0.154 0.000 1.114 70 R CA 1.459 57.427 56.100 -0.220 0.000 1.007 70 R CB -0.949 29.279 30.300 -0.121 0.000 0.861 70 R HN 0.682 nan 8.270 nan 0.000 0.471 71 L N -2.175 118.948 121.223 -0.168 0.000 2.700 71 L HA 0.094 4.434 4.340 0.000 0.000 0.240 71 L C 1.002 177.998 176.870 0.209 0.000 1.162 71 L CA 0.888 55.739 54.840 0.018 0.000 0.874 71 L CB -0.614 41.485 42.059 0.067 0.000 1.001 71 L HN 0.164 nan 8.230 nan 0.000 0.447 72 H N -0.391 118.682 119.070 0.004 0.000 2.398 72 H HA 0.478 5.034 4.556 0.000 0.000 0.279 72 H C 1.707 177.062 175.328 0.045 0.000 1.114 72 H CA -0.044 56.020 56.048 0.027 0.000 1.609 72 H CB 0.291 30.060 29.762 0.012 0.000 1.460 72 H HN 0.261 nan 8.280 nan 0.000 0.608 73 G N -0.386 108.526 108.800 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 -0.670 174.293 174.900 0.104 0.000 1.298 73 G CA 0.043 45.244 45.100 0.168 0.000 0.928 73 G HN 0.165 nan 8.290 nan 0.000 0.546 74 M N 0.350 119.982 119.600 0.054 0.000 7.127 74 M HA -0.167 4.313 4.480 0.000 0.000 0.157 74 M C 0.136 176.455 176.300 0.033 0.000 0.623 74 M CA 1.321 56.497 55.300 -0.207 0.000 1.296 74 M CB -1.025 31.426 32.600 -0.249 0.000 0.547 74 M HN 0.665 nan 8.290 nan 0.000 0.190 75 N N -0.517 118.175 118.700 -0.014 0.000 2.259 75 N HA -0.058 4.682 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 1.274 54.449 53.050 0.208 0.000 0.627 75 N CB 0.384 39.130 38.487 0.432 0.000 2.191 75 N HN 0.924 nan 8.380 nan 0.000 0.910 76 Y N 1.454 121.744 120.300 -0.016 0.000 2.763 76 Y HA -0.433 4.117 4.550 0.000 0.000 0.475 76 Y C 1.842 177.820 175.900 0.130 0.000 1.111 76 Y CA 3.288 61.396 58.100 0.014 0.000 2.854 76 Y CB -2.054 36.389 38.460 -0.028 0.000 1.106 76 Y HN 0.080 nan 8.280 nan 0.000 0.605 77 S N -0.079 115.332 115.700 -0.480 0.000 2.427 77 S HA -0.216 4.254 4.470 0.000 0.000 0.231 77 S C 1.109 175.607 174.600 -0.170 0.000 1.045 77 S CA 2.681 60.584 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 -0.024 0.000 4.098 78 T HA 0.397 4.747 4.350 0.000 0.000 0.291 78 T C -0.351 174.405 174.700 0.093 0.000 1.440 78 T CA -0.019 62.085 62.100 0.008 0.000 1.164 78 T CB -0.469 68.405 68.868 0.010 0.000 1.313 78 T HN 0.457 nan 8.240 nan 0.000 0.951 79 F N 0.143 120.055 119.950 -0.063 0.000 2.958 79 F HA 0.224 4.751 4.527 0.000 0.000 0.418 79 F C 1.097 176.885 175.800 -0.020 0.000 0.961 79 F CA -0.342 57.646 58.000 -0.020 0.000 0.919 79 F CB 0.177 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 0.704 121.358 120.570 0.141 0.000 2.567 80 I HA -0.208 3.962 4.170 0.000 0.000 0.257 80 I C 1.591 177.741 176.117 0.054 0.000 1.184 80 I CA 1.294 62.645 61.300 0.085 0.000 1.451 80 I CB -1.413 36.572 38.000 -0.025 0.000 1.089 80 I HN 0.229 nan 8.210 nan 0.000 0.441 81 N N 1.189 119.893 118.700 0.006 0.000 2.501 81 N HA -0.004 4.736 4.740 0.000 0.000 0.195 81 N C 1.586 177.073 175.510 -0.038 0.000 1.213 81 N CA 0.716 53.752 53.050 -0.024 0.000 0.864 81 N CB 0.021 38.477 38.487 -0.051 0.000 0.999 81 N HN 0.303 nan 8.380 nan 0.000 0.454 82 G N -0.881 107.917 108.800 -0.003 0.000 2.724 82 G HA2 0.078 4.038 3.960 0.000 0.000 0.205 82 G HA3 0.078 4.038 3.960 0.000 0.000 0.205 82 G C 1.257 176.214 174.900 0.095 0.000 1.112 82 G CA -0.108 44.989 45.100 -0.005 0.000 0.793 82 G HN 0.223 nan 8.290 nan 0.000 0.526 83 L N 0.365 121.669 121.223 0.136 0.000 1.937 83 L HA 0.048 4.388 4.340 0.000 0.000 0.213 83 L C 1.888 178.801 176.870 0.072 0.000 1.077 83 L CA 1.094 56.007 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 0.282 120.713 120.400 0.051 0.000 2.449 84 K HA -0.002 4.318 4.320 0.000 0.000 0.237 84 K C 0.599 177.211 176.600 0.020 0.000 1.265 84 K CA 0.199 56.504 56.287 0.031 0.000 1.193 84 K CB 0.026 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 0.360 120.874 120.500 0.024 0.000 2.471 85 R HA 0.232 4.572 4.340 0.000 0.000 0.326 85 R C -0.713 175.597 176.300 0.017 0.000 0.875 85 R CA 0.198 56.305 56.100 0.011 0.000 1.102 85 R CB 0.608 30.908 30.300 0.000 0.000 1.749 85 R HN 0.351 nan 8.270 nan 0.000 0.487 86 A N -0.028 122.808 122.820 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 0.454 19.475 19.000 0.035 0.000 1.331 86 A HN 0.263 nan 8.150 nan 0.000 0.504 87 N N -0.556 118.153 118.700 0.016 0.000 2.039 87 N HA -0.069 4.671 4.740 0.000 0.000 0.193 87 N C 0.111 175.628 175.510 0.011 0.000 1.044 87 N CA 1.646 54.702 53.050 0.011 0.000 0.847 87 N CB -0.158 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 0.943 121.520 120.570 0.013 0.000 2.796 88 I HA 0.055 4.225 4.170 0.000 0.000 0.277 88 I C 0.731 176.857 176.117 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 3.144 123.556 120.400 0.019 0.000 2.087 89 D HA -0.127 4.513 4.640 0.000 0.000 0.218 89 D C 1.624 177.936 176.300 0.020 0.000 0.982 89 D CA 1.867 55.882 54.000 0.025 0.000 0.900 89 D CB 0.453 41.272 40.800 0.032 0.000 1.072 89 D HN 0.259 nan 8.370 nan 0.000 0.459 90 L N -0.088 121.147 121.223 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 1.889 56.737 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 0.915 119.621 118.700 0.010 0.000 2.226 91 N HA -0.056 4.684 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 0.613 39.099 38.487 -0.003 0.000 1.095 91 N HN 0.287 nan 8.380 nan 0.000 0.444 92 R N 0.640 121.141 120.500 0.002 0.000 2.890 92 R HA 0.133 4.473 4.340 0.000 0.000 0.101 92 R C -0.098 176.183 176.300 -0.031 0.000 1.054 92 R CA -0.200 55.904 56.100 0.007 0.000 0.858 92 R CB -0.616 29.703 30.300 0.031 0.000 0.757 92 R HN 0.687 nan 8.270 nan 0.000 0.370 93 K N 1.193 121.574 120.400 -0.032 0.000 2.229 93 K HA 0.181 4.501 4.320 0.000 0.000 0.250 93 K C 0.752 177.271 176.600 -0.136 0.000 1.016 93 K CA 0.290 56.517 56.287 -0.100 0.000 0.866 93 K CB 0.553 33.030 32.500 -0.038 0.000 1.028 93 K HN 0.160 nan 8.250 nan 0.000 0.514 94 V N -2.110 117.667 119.914 -0.227 0.000 0.402 94 V HA -0.302 3.818 4.120 0.000 0.000 0.092 94 V C 1.250 177.188 176.094 -0.260 0.000 2.689 94 V CA 1.602 63.778 62.300 -0.208 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 0.883 121.981 121.223 -0.209 0.000 2.622 95 L HA 0.439 4.779 4.340 0.000 0.000 0.233 95 L C 2.032 178.746 176.870 -0.261 0.000 1.156 95 L CA 2.283 57.018 54.840 -0.174 0.000 0.866 95 L CB -0.167 41.834 42.059 -0.097 0.000 0.980 95 L HN 0.498 nan 8.230 nan 0.000 0.448 96 A N -1.368 121.155 122.820 -0.495 0.000 1.956 96 A HA -0.003 4.317 4.320 0.000 0.000 0.212 96 A C 1.793 178.663 177.584 -1.190 0.000 1.188 96 A CA 0.894 52.421 52.037 -0.850 0.000 0.675 96 A CB -0.299 17.998 19.000 -1.172 0.000 0.845 96 A HN 0.415 nan 8.150 nan 0.000 0.455 97 D N 0.192 119.905 120.400 -1.146 0.000 2.178 97 D HA -0.087 4.553 4.640 0.000 0.000 0.202 97 D C 1.565 177.744 176.300 -0.202 0.000 0.974 97 D CA 0.809 54.377 54.000 -0.720 0.000 0.841 97 D CB -0.012 40.555 40.800 -0.388 0.000 0.953 97 D HN 0.329 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 2.229 178.319 176.117 -0.045 0.000 1.145 98 I CA 0.425 61.673 61.300 -0.088 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 -0.016 4.304 4.320 0.000 0.000 0.218 99 A C 2.322 179.982 177.584 0.127 0.000 1.157 99 A CA 1.410 53.471 52.037 0.041 0.000 0.689 99 A CB -0.494 18.558 19.000 0.086 0.000 0.787 99 A HN 0.382 nan 8.150 nan 0.000 0.465 100 A N -1.389 121.519 122.820 0.147 0.000 2.206 100 A HA 0.103 4.423 4.320 0.000 0.000 0.211 100 A C 2.098 179.745 177.584 0.105 0.000 1.158 100 A CA 0.769 52.922 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 0.366 nan 8.150 nan 0.000 0.473 101 R N 0.421 120.955 120.500 0.056 0.000 1.906 101 R HA 0.145 4.484 4.340 0.000 0.000 0.186 101 R C -0.107 176.191 176.300 -0.005 0.000 1.615 101 R CA 0.386 56.501 56.100 0.024 0.000 1.265 101 R CB -0.799 29.505 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 0.118 4.468 4.350 0.000 0.000 0.279 102 E C -1.983 174.523 176.600 -0.156 0.000 1.068 102 E CA -1.540 54.812 56.400 -0.081 0.000 0.882 102 E CB 1.372 31.018 29.700 -0.090 0.000 1.039 102 E HN 0.103 nan 8.360 nan 0.000 0.418 103 P HA -0.077 nan 4.420 nan 0.000 0.226 103 P C -0.430 176.560 177.300 -0.517 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 -0.275 119.719 120.200 -0.342 0.000 2.424 104 E HA 0.193 4.543 4.350 0.000 0.000 0.237 104 E C 0.781 177.146 176.600 -0.391 0.000 1.381 104 E CA -0.257 55.953 56.400 -0.317 0.000 1.587 104 E CB -0.268 29.340 29.700 -0.154 0.000 1.398 104 E HN 0.176 nan 8.360 nan 0.000 0.439 105 A N 0.866 123.247 122.820 -0.733 0.000 2.345 105 A HA 0.145 4.465 4.320 0.000 0.000 0.225 105 A C 0.096 177.466 177.584 -0.357 0.000 1.243 105 A CA -0.164 51.579 52.037 -0.489 0.000 0.875 105 A CB -0.272 18.497 19.000 -0.384 0.000 0.929 105 A HN 0.343 nan 8.150 nan 0.000 0.502 106 F N -2.647 117.327 119.950 0.039 0.000 3.015 106 F HA 0.444 4.971 4.527 0.000 0.000 0.415 106 F C -0.083 175.714 175.800 -0.005 0.000 1.185 106 F CA -1.038 56.988 58.000 0.044 0.000 1.188 106 F CB -0.529 38.526 39.000 0.091 0.000 2.558 106 F HN -0.051 nan 8.300 nan 0.000 0.587 107 K N 1.411 121.834 120.400 0.038 0.000 2.386 107 K HA 0.661 4.981 4.320 0.000 0.000 0.237 107 K C 1.430 178.022 176.600 -0.014 0.000 1.122 107 K CA 0.713 56.988 56.287 -0.020 0.000 0.838 107 K CB 0.237 32.709 32.500 -0.047 0.000 1.364 107 K HN 0.353 nan 8.250 nan 0.000 0.440 108 A N 1.571 124.389 122.820 -0.003 0.000 2.532 108 A HA 0.260 4.580 4.320 0.000 0.000 0.273 108 A C 0.062 177.666 177.584 0.033 0.000 1.342 108 A CA -0.145 51.897 52.037 0.008 0.000 0.929 108 A CB 0.083 19.083 19.000 -0.000 0.000 1.051 108 A HN 0.297 nan 8.150 nan 0.000 0.521 109 L N 0.652 121.913 121.223 0.063 0.000 2.511 109 L HA 0.416 4.756 4.340 0.000 0.000 0.252 109 L C -0.524 176.446 176.870 0.167 0.000 1.542 109 L CA 0.351 55.254 54.840 0.106 0.000 0.822 109 L CB 0.400 42.520 42.059 0.103 0.000 1.050 109 L HN 0.131 nan 8.230 nan 0.000 0.516 110 V N 0.157 120.153 119.914 0.138 0.000 5.538 110 V HA 0.107 4.227 4.120 0.000 0.000 0.108 110 V C -0.194 176.000 176.094 0.166 0.000 1.027 110 V CA 0.344 62.746 62.300 0.170 0.000 1.178 110 V CB 0.431 32.294 31.823 0.067 0.000 1.799 110 V HN 0.553 nan 8.190 nan 0.000 0.592 111 D N 1.613 122.072 120.400 0.099 0.000 2.801 111 D HA 0.542 5.182 4.640 0.000 0.000 0.232 111 D C 0.057 176.389 176.300 0.054 0.000 1.128 111 D CA 0.800 54.843 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 0.553 nan 8.370 nan 0.000 0.477 112 A N 0.566 123.427 122.820 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 52.185 52.037 0.054 0.000 1.189 112 A CB -0.272 18.762 19.000 0.055 0.000 1.175 112 A HN 0.506 nan 8.150 nan 0.000 0.451 113 S N -1.982 113.759 115.700 0.068 0.000 1.707 113 S HA 0.040 4.510 4.470 0.000 0.000 0.180 113 S C 1.274 175.875 174.600 0.002 0.000 0.716 113 S CA 0.554 58.788 58.200 0.056 0.000 1.700 113 S CB -0.720 62.554 63.200 0.123 0.000 1.074 113 S HN 0.330 nan 8.310 nan 0.000 0.418 114 R N 3.113 123.638 120.500 0.042 0.000 2.103 114 R HA -0.077 4.263 4.340 0.000 0.000 0.234 114 R C 1.113 177.358 176.300 -0.092 0.000 1.132 114 R CA 2.356 58.440 56.100 -0.026 0.000 0.925 114 R CB -0.305 30.046 30.300 0.084 0.000 0.842 114 R HN 0.728 nan 8.270 nan 0.000 0.430 115 N N -0.398 118.280 118.700 -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 53.182 53.050 -0.041 0.000 0.885 115 N CB 1.252 39.727 38.487 -0.020 0.000 1.162 115 N HN 0.142 nan 8.380 nan 0.000 0.512 116 A N 1.062 123.863 122.820 -0.033 0.000 3.048 116 A HA 0.285 4.605 4.320 0.000 0.000 0.264 116 A C 0.801 178.366 177.584 -0.032 0.000 1.796 116 A CA -0.417 51.607 52.037 -0.021 0.000 1.445 116 A CB -0.081 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 -0.151 120.330 120.500 -0.032 0.000 4.142 117 R HA 0.166 4.506 4.340 0.000 0.000 0.135 117 R C 0.482 176.769 176.300 -0.022 0.000 0.823 117 R CA 0.942 57.022 56.100 -0.033 0.000 0.963 117 R CB -0.349 29.925 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