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 1vou_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 0.148 4.488 4.340 -0.000 0.000 0.524 3 R C -0.312 175.991 176.300 0.005 0.000 0.855 3 R CA 1.876 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 1.274 124.098 122.820 0.006 0.000 1.472 4 A HA 0.312 4.632 4.320 -0.000 0.000 0.214 4 A C -0.409 177.179 177.584 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 19.109 19.000 0.007 0.000 1.362 4 A HN 0.733 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 0.040 176.647 176.600 0.011 0.000 1.056 5 K CA 1.131 57.424 56.287 0.009 0.000 1.274 5 K CB -1.744 30.760 32.500 0.007 0.000 1.831 5 K HN 1.025 nan 8.250 nan 0.000 0.384 6 T N -0.615 113.947 114.554 0.015 0.000 3.218 6 T HA 0.365 4.715 4.350 -0.000 0.000 0.236 6 T C 1.146 175.859 174.700 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 69.673 68.868 0.022 0.000 1.136 6 T HN 0.371 nan 8.240 nan 0.000 0.577 7 G N 0.414 109.224 108.800 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 -0.204 44.905 45.100 0.016 0.000 0.927 7 G HN 0.611 nan 8.290 nan 0.000 0.530 8 I N -1.976 118.605 120.570 0.017 0.000 5.251 8 I HA 0.183 4.353 4.170 -0.000 0.000 0.340 8 I C 1.757 177.886 176.117 0.020 0.000 1.201 8 I CA 0.252 61.561 61.300 0.015 0.000 1.500 8 I CB 0.372 38.378 38.000 0.009 0.000 1.636 8 I HN -0.108 nan 8.210 nan 0.000 0.561 9 V N 3.066 122.994 119.914 0.023 0.000 2.667 9 V HA -0.088 4.032 4.120 -0.000 0.000 0.252 9 V C 1.697 177.815 176.094 0.040 0.000 1.065 9 V CA 1.685 63.999 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 0.500 nan 8.190 nan 0.000 0.468 10 R N -0.388 120.149 120.500 0.062 0.000 4.263 10 R HA 0.242 4.582 4.340 -0.000 0.000 0.248 10 R C 1.274 177.674 176.300 0.167 0.000 1.796 10 R CA 0.015 56.189 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 0.248 nan 8.270 nan 0.000 0.706 11 R N 0.547 121.107 120.500 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 0.327 56.460 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 0.262 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 -0.106 4.234 4.340 -0.000 0.000 0.229 12 R C 1.817 178.113 176.300 -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 -0.239 120.266 120.500 0.009 0.000 2.070 13 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 13 R C 1.795 177.998 176.300 -0.162 0.000 1.138 13 R CA 2.255 58.305 56.100 -0.083 0.000 0.936 13 R CB -0.586 29.646 30.300 -0.112 0.000 0.839 13 R HN 0.377 nan 8.270 nan 0.000 0.429 14 H N -0.547 118.397 119.070 -0.209 0.000 2.422 14 H HA -0.062 4.494 4.556 -0.000 0.000 0.298 14 H C 1.699 176.889 175.328 -0.230 0.000 1.098 14 H CA 1.823 57.693 56.048 -0.297 0.000 1.315 14 H CB 0.016 29.565 29.762 -0.355 0.000 1.382 14 H HN 0.055 nan 8.280 nan 0.000 0.523 15 K N 0.951 121.332 120.400 -0.031 0.000 2.186 15 K HA -0.020 4.300 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 0.778 57.035 56.287 -0.050 0.000 0.965 15 K CB 0.171 32.650 32.500 -0.035 0.000 0.746 15 K HN 0.045 nan 8.250 nan 0.000 0.457 16 K N -0.425 119.938 120.400 -0.062 0.000 2.442 16 K HA -0.055 4.265 4.320 -0.000 0.000 0.199 16 K C 1.411 177.974 176.600 -0.063 0.000 1.044 16 K CA 0.999 57.251 56.287 -0.059 0.000 0.941 16 K CB 0.068 32.531 32.500 -0.061 0.000 0.759 16 K HN 0.076 nan 8.250 nan 0.000 0.472 17 V N -0.172 119.693 119.914 -0.082 0.000 3.635 17 V HA 0.091 4.211 4.120 -0.000 0.000 0.266 17 V C 1.027 177.096 176.094 -0.042 0.000 1.316 17 V CA -0.025 62.238 62.300 -0.061 0.000 1.060 17 V CB 0.175 31.945 31.823 -0.088 0.000 0.820 17 V HN 0.316 nan 8.190 nan 0.000 0.447 18 L N 0.601 121.789 121.223 -0.058 0.000 2.622 18 L HA 0.038 4.378 4.340 -0.000 0.000 0.233 18 L C 2.025 178.855 176.870 -0.067 0.000 1.156 18 L CA 1.182 55.988 54.840 -0.056 0.000 0.866 18 L CB -0.786 41.234 42.059 -0.066 0.000 0.980 18 L HN 0.411 nan 8.230 nan 0.000 0.448 19 K N 0.164 120.530 120.400 -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 1.009 57.262 56.287 -0.057 0.000 0.930 19 K CB -0.141 32.334 32.500 -0.042 0.000 0.720 19 K HN 0.052 nan 8.250 nan 0.000 0.450 20 R N 1.161 121.605 120.500 -0.093 0.000 3.732 20 R HA 0.110 4.450 4.340 -0.000 0.000 0.258 20 R C -0.020 176.097 176.300 -0.306 0.000 1.661 20 R CA -0.100 55.907 56.100 -0.155 0.000 1.424 20 R CB -0.532 29.707 30.300 -0.101 0.000 1.308 20 R HN 0.122 nan 8.270 nan 0.000 0.634 21 A N 1.538 124.218 122.820 -0.234 0.000 2.426 21 A HA 0.034 4.354 4.320 -0.000 0.000 0.247 21 A C 0.350 177.753 177.584 -0.301 0.000 1.389 21 A CA -0.351 51.530 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 -0.420 0.000 2.181 22 K HA 0.255 4.575 4.320 -0.000 0.000 0.239 22 K C 0.671 177.150 176.600 -0.201 0.000 1.073 22 K CA -0.007 56.114 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 0.131 nan 8.250 nan 0.000 0.518 23 G N 0.585 109.372 108.800 -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 -0.264 174.817 174.900 0.303 0.000 0.781 23 G CA -0.523 44.630 45.100 0.089 0.000 1.860 23 G HN 0.556 nan 8.290 nan 0.000 0.512 24 F N 0.379 120.379 119.950 0.083 0.000 2.258 24 F HA 0.460 4.987 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 -0.566 57.520 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 -0.402 121.048 121.300 0.251 0.000 3.707 25 W HA 0.402 5.062 4.660 -0.000 0.000 0.294 25 W C 0.244 176.825 176.519 0.102 0.000 1.248 25 W CA 0.152 57.571 57.345 0.124 0.000 1.217 25 W CB 0.772 30.273 29.460 0.069 0.000 1.306 25 W HN 0.593 nan 8.180 nan 0.000 0.532 26 G N 1.941 110.396 108.800 -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 0.689 175.514 174.900 -0.125 0.000 1.315 26 G CA 1.249 46.085 45.100 -0.439 0.000 1.033 26 G HN 1.475 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 0.373 4.843 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 0.156 58.385 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 1.352 121.956 120.500 0.174 0.000 4.576 28 R HA 0.207 4.547 4.340 -0.000 0.000 0.185 28 R C 0.784 177.138 176.300 0.090 0.000 1.837 28 R CA 0.205 56.434 56.100 0.214 0.000 1.520 28 R CB -0.149 30.399 30.300 0.413 0.000 1.403 28 R HN 0.294 nan 8.270 nan 0.000 0.831 29 S N 0.005 115.728 115.700 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 -0.203 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 0.636 121.051 120.400 0.025 0.000 2.722 30 K HA 0.249 4.569 4.320 -0.000 0.000 0.174 30 K C 0.905 177.553 176.600 0.079 0.000 1.173 30 K CA -0.288 56.018 56.287 0.031 0.000 1.143 30 K CB 0.326 32.843 32.500 0.028 0.000 0.850 30 K HN 0.030 nan 8.250 nan 0.000 0.477 31 Q N 0.224 120.085 119.800 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 0.245 0.000 1.012 31 Q CA 1.815 57.713 55.803 0.157 0.000 0.876 31 Q CB -0.099 28.742 28.738 0.172 0.000 0.952 31 Q HN 0.382 nan 8.270 nan 0.000 0.419 32 Y N -0.630 119.736 120.300 0.109 0.000 3.131 32 Y HA -0.240 4.310 4.550 -0.000 0.000 0.165 32 Y C 0.858 176.832 175.900 0.123 0.000 2.075 32 Y CA 1.038 59.208 58.100 0.116 0.000 1.272 32 Y CB -0.993 37.504 38.460 0.062 0.000 1.665 32 Y HN 0.405 nan 8.280 nan 0.000 0.396 33 R N -0.068 120.619 120.500 0.312 0.000 3.836 33 R HA 0.048 4.388 4.340 -0.000 0.000 0.029 33 R C -0.211 176.196 176.300 0.178 0.000 0.820 33 R CA 0.852 57.085 56.100 0.222 0.000 2.871 33 R CB -0.824 29.578 30.300 0.171 0.000 0.930 33 R HN 0.440 nan 8.270 nan 0.000 0.519 34 N N 1.147 119.952 118.700 0.175 0.000 3.115 34 N HA 0.277 5.017 4.740 -0.000 0.000 0.305 34 N C 0.261 175.906 175.510 0.226 0.000 1.305 34 N CA 0.447 53.605 53.050 0.180 0.000 1.154 34 N CB 0.524 39.128 38.487 0.195 0.000 1.454 34 N HN 0.374 nan 8.380 nan 0.000 0.551 35 A N 0.402 123.348 122.820 0.211 0.000 1.730 35 A HA 0.139 4.459 4.320 -0.000 0.000 0.160 35 A C 0.158 177.892 177.584 0.248 0.000 1.746 35 A CA -0.445 51.715 52.037 0.206 0.000 1.283 35 A CB -0.256 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 1.282 121.267 119.950 0.058 0.000 2.651 36 F HA 0.292 4.819 4.527 -0.000 0.000 0.369 36 F C 1.046 176.885 175.800 0.065 0.000 1.187 36 F CA 0.431 58.456 58.000 0.043 0.000 1.335 36 F CB 0.188 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 -0.441 119.354 119.800 -0.010 0.000 2.013 37 Q HA -0.105 4.235 4.340 -0.000 0.000 0.158 37 Q C 1.978 177.981 176.000 0.005 0.000 0.689 37 Q CA 1.238 56.983 55.803 -0.097 0.000 0.835 37 Q CB -0.061 28.647 28.738 -0.050 0.000 1.165 37 Q HN 0.496 nan 8.270 nan 0.000 0.343 38 T N -0.237 114.378 114.554 0.102 0.000 2.995 38 T HA 0.045 4.395 4.350 -0.000 0.000 0.269 38 T C 1.743 176.590 174.700 0.246 0.000 1.091 38 T CA 0.532 62.717 62.100 0.142 0.000 1.128 38 T CB 0.066 69.109 68.868 0.291 0.000 0.891 38 T HN 0.026 nan 8.240 nan 0.000 0.492 39 L N 0.278 121.641 121.223 0.232 0.000 2.179 39 L HA 0.207 4.547 4.340 -0.000 0.000 0.208 39 L C 2.248 179.200 176.870 0.136 0.000 1.096 39 L CA 1.001 55.973 54.840 0.219 0.000 0.779 39 L CB -0.849 41.350 42.059 0.234 0.000 0.922 39 L HN 0.326 nan 8.230 nan 0.000 0.443 40 L N -0.111 121.149 121.223 0.063 0.000 2.478 40 L HA -0.095 4.245 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 0.941 55.785 54.840 0.006 0.000 0.842 40 L CB -1.159 40.842 42.059 -0.097 0.000 0.953 40 L HN 0.427 nan 8.230 nan 0.000 0.452 41 N N 0.871 119.592 118.700 0.035 0.000 2.402 41 N HA -0.041 4.699 4.740 -0.000 0.000 0.174 41 N C 1.381 176.921 175.510 0.049 0.000 1.027 41 N CA 0.950 54.009 53.050 0.016 0.000 0.891 41 N CB 0.617 39.079 38.487 -0.042 0.000 1.016 41 N HN 0.180 nan 8.380 nan 0.000 0.439 42 A N -0.094 122.786 122.820 0.101 0.000 2.327 42 A HA 0.502 4.822 4.320 -0.000 0.000 0.228 42 A C 0.664 178.300 177.584 0.087 0.000 1.275 42 A CA 0.137 52.252 52.037 0.129 0.000 0.875 42 A CB -0.341 18.814 19.000 0.257 0.000 0.925 42 A HN 0.319 nan 8.150 nan 0.000 0.493 43 A N -0.025 122.840 122.820 0.075 0.000 3.165 43 A HA 0.612 4.932 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 0.083 52.159 52.037 0.065 0.000 0.906 43 A CB -0.106 18.927 19.000 0.055 0.000 1.054 43 A HN 0.240 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 0.196 4.546 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 0.459 62.662 62.100 0.172 0.000 1.245 44 T CB -0.389 68.649 68.868 0.282 0.000 2.785 44 T HN 0.573 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 0.511 5.061 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 -0.396 57.766 58.100 0.103 0.000 1.272 45 Y CB -1.153 37.345 38.460 0.064 0.000 1.083 45 Y HN 0.266 nan 8.280 nan 0.000 0.508 46 E N 0.164 120.209 120.200 -0.260 0.000 2.153 46 E HA -0.193 4.157 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 1.452 57.711 56.400 -0.235 0.000 0.811 46 E CB -0.636 29.008 29.700 -0.093 0.000 0.746 46 E HN 0.717 nan 8.360 nan 0.000 0.466 47 Y N 0.951 121.211 120.300 -0.067 0.000 2.145 47 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 47 Y C 0.906 176.799 175.900 -0.013 0.000 1.145 47 Y CA 1.534 59.621 58.100 -0.021 0.000 1.148 47 Y CB 0.154 38.620 38.460 0.009 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 -0.108 176.132 176.300 -0.101 0.000 1.317 48 R CA 0.073 55.988 56.100 -0.307 0.000 1.192 48 R CB -0.098 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 -0.013 120.306 120.400 -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 -0.112 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 -0.165 120.286 120.500 -0.082 0.000 2.549 50 R HA 0.165 4.505 4.340 -0.000 0.000 0.361 50 R C 1.257 177.515 176.300 -0.069 0.000 0.969 50 R CA 0.010 56.067 56.100 -0.072 0.000 1.158 50 R CB 1.140 31.394 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 2.342 51 R HA 0.201 4.541 4.340 -0.000 0.000 0.179 51 R C 1.497 177.791 176.300 -0.011 0.000 0.989 51 R CA 0.664 56.733 56.100 -0.051 0.000 1.125 51 R CB -0.643 29.608 30.300 -0.083 0.000 1.211 51 R HN -0.066 nan 8.270 nan 0.000 0.568 52 N N 1.084 119.784 118.700 0.001 0.000 2.348 52 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 52 N C 1.046 176.598 175.510 0.071 0.000 1.019 52 N CA 1.064 54.141 53.050 0.044 0.000 0.880 52 N CB 0.112 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 1.883 122.323 120.400 0.066 0.000 2.360 53 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 53 K C 1.860 178.538 176.600 0.130 0.000 1.046 53 K CA 0.932 57.280 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 0.187 nan 8.250 nan 0.000 0.465 54 K N 0.362 120.817 120.400 0.090 0.000 2.103 54 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 54 K C 1.814 178.504 176.600 0.150 0.000 1.048 54 K CA 1.468 57.825 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 0.470 121.039 120.500 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 1.541 57.700 56.100 0.098 0.000 0.975 55 R CB -0.231 30.113 30.300 0.073 0.000 0.865 55 R HN 0.387 nan 8.270 nan 0.000 0.447 56 D N -0.134 120.355 120.400 0.148 0.000 2.091 56 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 56 D C 1.179 177.560 176.300 0.135 0.000 0.980 56 D CA 1.079 55.164 54.000 0.143 0.000 0.831 56 D CB 0.075 41.001 40.800 0.209 0.000 0.987 56 D HN 0.067 nan 8.370 nan 0.000 0.460 57 F N 0.631 120.607 119.950 0.042 0.000 2.802 57 F HA 0.052 4.579 4.527 -0.000 0.000 0.300 57 F C 2.145 177.996 175.800 0.086 0.000 1.168 57 F CA 0.126 58.160 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 0.625 121.239 120.500 0.189 0.000 2.119 58 R HA -0.008 4.332 4.340 -0.000 0.000 0.222 58 R C 1.433 177.769 176.300 0.060 0.000 1.088 58 R CA 0.784 56.975 56.100 0.152 0.000 0.984 58 R CB -0.218 30.154 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 0.041 176.213 176.300 -0.213 0.000 2.026 59 R CA 0.196 56.239 56.100 -0.094 0.000 1.676 59 R CB -0.333 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 -1.710 119.371 121.223 -0.236 0.000 3.383 60 L HA 0.212 4.552 4.340 -0.000 0.000 0.169 60 L C 0.132 176.651 176.870 -0.585 0.000 1.161 60 L CA 0.348 54.878 54.840 -0.517 0.000 0.847 60 L CB -0.639 41.023 42.059 -0.662 0.000 1.514 60 L HN 0.334 nan 8.230 nan 0.000 0.582 61 W N 3.773 125.031 121.300 -0.069 0.000 1.828 61 W HA 0.300 4.960 4.660 -0.000 0.000 0.470 61 W C -0.289 176.123 176.519 -0.178 0.000 0.786 61 W CA 0.119 57.399 57.345 -0.108 0.000 1.816 61 W CB -0.225 29.204 29.460 -0.052 0.000 1.798 61 W HN 0.225 nan 8.180 nan 0.000 0.252 62 I N -0.711 119.739 120.570 -0.200 0.000 2.739 62 I HA 0.027 4.197 4.170 -0.000 0.000 0.309 62 I C 0.147 176.120 176.117 -0.239 0.000 1.422 62 I CA 0.009 61.148 61.300 -0.268 0.000 0.738 62 I CB -0.634 37.326 38.000 -0.066 0.000 2.327 62 I HN 0.060 nan 8.210 nan 0.000 0.758 63 Q N 0.430 120.067 119.800 -0.273 0.000 2.142 63 Q HA 0.267 4.607 4.340 -0.000 0.000 0.216 63 Q C 1.770 177.634 176.000 -0.226 0.000 0.708 63 Q CA 0.542 56.210 55.803 -0.225 0.000 0.879 63 Q CB 0.887 29.486 28.738 -0.232 0.000 1.261 63 Q HN 0.444 nan 8.270 nan 0.000 0.452 64 R N 0.867 121.214 120.500 -0.255 0.000 2.074 64 R HA 0.152 4.492 4.340 -0.000 0.000 0.218 64 R C 1.881 178.117 176.300 -0.107 0.000 1.137 64 R CA 1.086 57.095 56.100 -0.151 0.000 0.998 64 R CB -0.760 29.456 30.300 -0.140 0.000 0.895 64 R HN 0.158 nan 8.270 nan 0.000 0.442 65 I N 1.774 122.288 120.570 -0.095 0.000 3.001 65 I HA -0.053 4.117 4.170 -0.000 0.000 0.268 65 I C 1.451 177.284 176.117 -0.474 0.000 1.267 65 I CA 0.884 62.063 61.300 -0.201 0.000 1.472 65 I CB -0.520 37.379 38.000 -0.169 0.000 1.089 65 I HN 0.343 nan 8.210 nan 0.000 0.468 66 N N 1.727 120.124 118.700 -0.506 0.000 2.028 66 N HA -0.066 4.674 4.740 -0.000 0.000 0.194 66 N C 0.482 175.913 175.510 -0.132 0.000 1.050 66 N CA 1.911 54.752 53.050 -0.349 0.000 0.848 66 N CB -0.030 38.328 38.487 -0.215 0.000 1.038 66 N HN 0.276 nan 8.380 nan 0.000 0.423 67 A N -1.833 120.886 122.820 -0.167 0.000 2.913 67 A HA 0.541 4.861 4.320 -0.000 0.000 0.284 67 A C 0.622 178.085 177.584 -0.202 0.000 1.273 67 A CA -0.119 51.813 52.037 -0.175 0.000 0.899 67 A CB 0.019 18.955 19.000 -0.107 0.000 1.444 67 A HN 0.406 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 0.316 4.276 3.960 -0.000 0.000 0.214 68 G HA3 0.316 4.276 3.960 -0.000 0.000 0.214 68 G C 1.070 175.813 174.900 -0.261 0.000 1.315 68 G CA 0.800 45.763 45.100 -0.229 0.000 0.836 68 G HN 1.712 nan 8.290 nan 0.000 0.580 69 A N 1.108 123.677 122.820 -0.418 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 -0.434 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 1.104 121.408 120.500 -0.326 0.000 2.303 70 R HA -0.126 4.214 4.340 -0.000 0.000 0.225 70 R C 0.921 177.129 176.300 -0.154 0.000 1.114 70 R CA 1.448 57.416 56.100 -0.220 0.000 1.007 70 R CB -0.945 29.283 30.300 -0.120 0.000 0.861 70 R HN 0.682 nan 8.270 nan 0.000 0.471 71 L N -2.177 118.946 121.223 -0.167 0.000 2.700 71 L HA 0.098 4.438 4.340 -0.000 0.000 0.240 71 L C 0.996 177.992 176.870 0.209 0.000 1.162 71 L CA 0.878 55.729 54.840 0.018 0.000 0.874 71 L CB -0.613 41.486 42.059 0.067 0.000 1.001 71 L HN 0.163 nan 8.230 nan 0.000 0.447 72 H N -0.391 118.682 119.070 0.004 0.000 2.570 72 H HA 0.478 5.034 4.556 -0.000 0.000 0.268 72 H C 1.705 177.059 175.328 0.045 0.000 1.175 72 H CA -0.045 56.019 56.048 0.027 0.000 1.686 72 H CB 0.293 30.061 29.762 0.012 0.000 1.456 72 H HN 0.260 nan 8.280 nan 0.000 0.592 73 G N -0.383 108.529 108.800 0.187 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 -0.669 174.294 174.900 0.104 0.000 1.298 73 G CA 0.042 45.242 45.100 0.167 0.000 0.928 73 G HN 0.165 nan 8.290 nan 0.000 0.546 74 M N 0.352 119.984 119.600 0.052 0.000 7.127 74 M HA -0.167 4.313 4.480 -0.000 0.000 0.157 74 M C 0.137 176.456 176.300 0.032 0.000 0.623 74 M CA 1.320 56.495 55.300 -0.207 0.000 1.296 74 M CB -1.023 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 -0.512 118.180 118.700 -0.014 0.000 2.259 75 N HA -0.057 4.683 4.740 -0.000 0.000 0.321 75 N C 0.548 176.193 175.510 0.225 0.000 0.912 75 N CA 1.275 54.449 53.050 0.208 0.000 0.627 75 N CB 0.383 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 1.451 121.742 120.300 -0.016 0.000 2.763 76 Y HA -0.432 4.117 4.550 -0.000 0.000 0.475 76 Y C 1.843 177.821 175.900 0.130 0.000 1.111 76 Y CA 3.289 61.397 58.100 0.014 0.000 2.854 76 Y CB -2.053 36.390 38.460 -0.028 0.000 1.106 76 Y HN 0.080 nan 8.280 nan 0.000 0.605 77 S N -0.081 115.332 115.700 -0.480 0.000 2.427 77 S HA -0.215 4.255 4.470 -0.000 0.000 0.231 77 S C 1.108 175.606 174.600 -0.170 0.000 1.045 77 S CA 2.674 60.577 58.200 -0.496 0.000 1.154 77 S CB -0.951 62.123 63.200 -0.211 0.000 1.093 77 S HN 0.794 nan 8.310 nan 0.000 0.422 78 T N 0.734 115.273 114.554 -0.024 0.000 4.098 78 T HA 0.398 4.748 4.350 -0.000 0.000 0.291 78 T C -0.354 174.402 174.700 0.093 0.000 1.440 78 T CA -0.024 62.081 62.100 0.008 0.000 1.164 78 T CB -0.463 68.411 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 -0.063 0.000 2.958 79 F HA 0.224 4.751 4.527 -0.000 0.000 0.418 79 F C 1.097 176.884 175.800 -0.020 0.000 0.961 79 F CA -0.341 57.647 58.000 -0.020 0.000 0.919 79 F CB 0.178 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 0.701 121.356 120.570 0.141 0.000 2.567 80 I HA -0.208 3.962 4.170 -0.000 0.000 0.257 80 I C 1.595 177.745 176.117 0.055 0.000 1.184 80 I CA 1.296 62.647 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 1.192 119.895 118.700 0.006 0.000 2.501 81 N HA -0.005 4.735 4.740 -0.000 0.000 0.195 81 N C 1.587 177.074 175.510 -0.038 0.000 1.213 81 N CA 0.720 53.755 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 0.304 nan 8.380 nan 0.000 0.454 82 G N -0.877 107.921 108.800 -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 0.369 121.673 121.223 0.136 0.000 1.932 83 L HA 0.045 4.385 4.340 -0.000 0.000 0.217 83 L C 1.892 178.805 176.870 0.072 0.000 1.077 83 L CA 1.102 56.015 54.840 0.122 0.000 0.765 83 L CB -0.301 41.830 42.059 0.120 0.000 0.888 83 L HN 0.057 nan 8.230 nan 0.000 0.433 84 K N 0.279 120.710 120.400 0.051 0.000 2.449 84 K HA -0.001 4.319 4.320 -0.000 0.000 0.237 84 K C 0.602 177.214 176.600 0.020 0.000 1.265 84 K CA 0.198 56.503 56.287 0.031 0.000 1.193 84 K CB 0.026 32.539 32.500 0.022 0.000 1.515 84 K HN 0.075 nan 8.250 nan 0.000 0.259 85 R N 0.348 120.862 120.500 0.024 0.000 2.471 85 R HA 0.232 4.572 4.340 -0.000 0.000 0.326 85 R C -0.709 175.602 176.300 0.017 0.000 0.875 85 R CA 0.197 56.303 56.100 0.011 0.000 1.102 85 R CB 0.607 30.907 30.300 0.000 0.000 1.749 85 R HN 0.350 nan 8.270 nan 0.000 0.487 86 A N -0.026 122.810 122.820 0.026 0.000 2.298 86 A HA 0.400 4.720 4.320 -0.000 0.000 0.302 86 A C 0.347 177.942 177.584 0.018 0.000 1.177 86 A CA -0.538 51.514 52.037 0.026 0.000 0.912 86 A CB 0.452 19.473 19.000 0.035 0.000 1.331 86 A HN 0.264 nan 8.150 nan 0.000 0.504 87 N N -0.560 118.150 118.700 0.016 0.000 2.039 87 N HA -0.069 4.671 4.740 -0.000 0.000 0.193 87 N C 0.109 175.626 175.510 0.011 0.000 1.044 87 N CA 1.644 54.701 53.050 0.011 0.000 0.847 87 N CB -0.156 38.337 38.487 0.010 0.000 1.030 87 N HN 0.564 nan 8.380 nan 0.000 0.422 88 I N 0.938 121.515 120.570 0.013 0.000 2.796 88 I HA 0.055 4.225 4.170 -0.000 0.000 0.277 88 I C 0.728 176.854 176.117 0.015 0.000 1.331 88 I CA -0.289 61.018 61.300 0.012 0.000 0.983 88 I CB 1.521 39.526 38.000 0.008 0.000 1.410 88 I HN -0.032 nan 8.210 nan 0.000 0.561 89 D N 3.134 123.546 120.400 0.019 0.000 2.087 89 D HA -0.128 4.512 4.640 -0.000 0.000 0.218 89 D C 1.625 177.936 176.300 0.020 0.000 0.982 89 D CA 1.868 55.883 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 -0.085 121.149 121.223 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 1.893 56.742 54.840 0.015 0.000 0.957 90 L CB -2.189 39.876 42.059 0.010 0.000 3.356 90 L HN 0.351 nan 8.230 nan 0.000 0.924 91 N N 0.913 119.619 118.700 0.011 0.000 2.226 91 N HA -0.056 4.684 4.740 -0.000 0.000 0.232 91 N C 0.777 176.293 175.510 0.010 0.000 1.255 91 N CA 0.995 54.048 53.050 0.005 0.000 0.855 91 N CB 0.615 39.101 38.487 -0.003 0.000 1.095 91 N HN 0.286 nan 8.380 nan 0.000 0.444 92 R N 0.642 121.144 120.500 0.002 0.000 2.890 92 R HA 0.133 4.473 4.340 -0.000 0.000 0.101 92 R C -0.099 176.182 176.300 -0.031 0.000 1.054 92 R CA -0.203 55.902 56.100 0.007 0.000 0.858 92 R CB -0.617 29.702 30.300 0.032 0.000 0.757 92 R HN 0.688 nan 8.270 nan 0.000 0.370 93 K N 1.198 121.579 120.400 -0.032 0.000 2.229 93 K HA 0.178 4.498 4.320 -0.000 0.000 0.250 93 K C 0.750 177.269 176.600 -0.135 0.000 1.016 93 K CA 0.296 56.523 56.287 -0.100 0.000 0.866 93 K CB 0.550 33.028 32.500 -0.037 0.000 1.028 93 K HN 0.161 nan 8.250 nan 0.000 0.514 94 V N -2.102 117.676 119.914 -0.227 0.000 0.402 94 V HA -0.302 3.818 4.120 -0.000 0.000 0.092 94 V C 1.251 177.189 176.094 -0.260 0.000 2.689 94 V CA 1.601 63.777 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 0.884 121.982 121.223 -0.209 0.000 2.622 95 L HA 0.438 4.778 4.340 -0.000 0.000 0.233 95 L C 2.034 178.747 176.870 -0.261 0.000 1.156 95 L CA 2.285 57.021 54.840 -0.174 0.000 0.866 95 L CB -0.168 41.833 42.059 -0.097 0.000 0.980 95 L HN 0.498 nan 8.230 nan 0.000 0.448 96 A N -1.370 121.153 122.820 -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 0.896 52.423 52.037 -0.849 0.000 0.675 96 A CB -0.298 17.999 19.000 -1.171 0.000 0.845 96 A HN 0.415 nan 8.150 nan 0.000 0.455 97 D N 0.180 119.894 120.400 -1.144 0.000 2.178 97 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 97 D C 1.564 177.742 176.300 -0.202 0.000 0.974 97 D CA 0.799 54.366 54.000 -0.723 0.000 0.841 97 D CB -0.008 40.558 40.800 -0.389 0.000 0.953 97 D HN 0.328 nan 8.370 nan 0.000 0.478 98 I N 0.719 121.166 120.570 -0.206 0.000 2.584 98 I HA 0.004 4.174 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 0.423 61.671 61.300 -0.088 0.000 1.462 98 I CB -1.183 36.764 38.000 -0.088 0.000 1.102 98 I HN -0.078 nan 8.210 nan 0.000 0.433 99 A N 0.957 123.740 122.820 -0.063 0.000 2.178 99 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 99 A C 2.319 179.979 177.584 0.126 0.000 1.157 99 A CA 1.411 53.472 52.037 0.041 0.000 0.689 99 A CB -0.494 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 -1.397 121.511 122.820 0.147 0.000 2.206 100 A HA 0.106 4.426 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 0.762 52.914 52.037 0.192 0.000 0.761 100 A CB -0.253 18.913 19.000 0.276 0.000 0.801 100 A HN 0.365 nan 8.150 nan 0.000 0.473 101 R N 0.419 120.953 120.500 0.056 0.000 1.906 101 R HA 0.145 4.485 4.340 -0.000 0.000 0.186 101 R C -0.110 176.188 176.300 -0.005 0.000 1.615 101 R CA 0.387 56.501 56.100 0.023 0.000 1.265 101 R CB -0.795 29.509 30.300 0.006 0.000 0.976 101 R HN 0.344 nan 8.270 nan 0.000 0.487 102 E N 1.752 121.929 120.200 -0.040 0.000 2.217 102 E HA 0.119 4.469 4.350 -0.000 0.000 0.279 102 E C -1.984 174.522 176.600 -0.156 0.000 1.068 102 E CA -1.547 54.805 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 -0.077 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 0.823 63.784 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 -0.273 119.722 120.200 -0.342 0.000 2.424 104 E HA 0.193 4.543 4.350 -0.000 0.000 0.237 104 E C 0.778 177.143 176.600 -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 29.339 29.700 -0.154 0.000 1.398 104 E HN 0.175 nan 8.360 nan 0.000 0.439 105 A N 0.869 123.250 122.820 -0.733 0.000 2.345 105 A HA 0.145 4.465 4.320 -0.000 0.000 0.225 105 A C 0.094 177.463 177.584 -0.358 0.000 1.243 105 A CA -0.164 51.579 52.037 -0.490 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 -2.648 117.325 119.950 0.039 0.000 3.015 106 F HA 0.444 4.971 4.527 -0.000 0.000 0.415 106 F C -0.085 175.712 175.800 -0.005 0.000 1.185 106 F CA -1.039 56.987 58.000 0.044 0.000 1.188 106 F CB -0.530 38.525 39.000 0.091 0.000 2.558 106 F HN -0.051 nan 8.300 nan 0.000 0.587 107 K N 1.413 121.836 120.400 0.038 0.000 2.386 107 K HA 0.662 4.982 4.320 -0.000 0.000 0.237 107 K C 1.425 178.017 176.600 -0.014 0.000 1.122 107 K CA 0.711 56.986 56.287 -0.020 0.000 0.838 107 K CB 0.241 32.712 32.500 -0.047 0.000 1.364 107 K HN 0.353 nan 8.250 nan 0.000 0.440 108 A N 1.578 124.396 122.820 -0.003 0.000 2.532 108 A HA 0.260 4.580 4.320 -0.000 0.000 0.273 108 A C 0.059 177.663 177.584 0.033 0.000 1.342 108 A CA -0.145 51.897 52.037 0.008 0.000 0.929 108 A CB 0.080 19.080 19.000 -0.000 0.000 1.051 108 A HN 0.297 nan 8.150 nan 0.000 0.521 109 L N 0.647 121.908 121.223 0.063 0.000 2.511 109 L HA 0.415 4.755 4.340 -0.000 0.000 0.252 109 L C -0.522 176.449 176.870 0.167 0.000 1.542 109 L CA 0.353 55.256 54.840 0.106 0.000 0.822 109 L CB 0.399 42.519 42.059 0.103 0.000 1.050 109 L HN 0.132 nan 8.230 nan 0.000 0.516 110 V N 0.142 120.138 119.914 0.138 0.000 5.538 110 V HA 0.107 4.227 4.120 -0.000 0.000 0.108 110 V C -0.187 176.007 176.094 0.166 0.000 1.027 110 V CA 0.347 62.749 62.300 0.170 0.000 1.178 110 V CB 0.430 32.294 31.823 0.068 0.000 1.799 110 V HN 0.552 nan 8.190 nan 0.000 0.592 111 D N 1.613 122.073 120.400 0.099 0.000 2.801 111 D HA 0.541 5.181 4.640 -0.000 0.000 0.232 111 D C 0.059 176.391 176.300 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 41.339 40.800 0.045 0.000 1.110 111 D HN 0.551 nan 8.370 nan 0.000 0.477 112 A N 0.559 123.420 122.820 0.069 0.000 2.455 112 A HA 0.433 4.753 4.320 -0.000 0.000 0.233 112 A C 0.888 178.511 177.584 0.065 0.000 0.968 112 A CA 0.115 52.185 52.037 0.054 0.000 1.189 112 A CB -0.265 18.768 19.000 0.055 0.000 1.175 112 A HN 0.503 nan 8.150 nan 0.000 0.451 113 S N -1.985 113.756 115.700 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 58.788 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 0.330 nan 8.310 nan 0.000 0.418 114 R N 3.114 123.640 120.500 0.043 0.000 2.103 114 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 114 R C 1.108 177.353 176.300 -0.092 0.000 1.132 114 R CA 2.355 58.440 56.100 -0.025 0.000 0.925 114 R CB -0.303 30.047 30.300 0.084 0.000 0.842 114 R HN 0.728 nan 8.270 nan 0.000 0.430 115 N N -0.407 118.272 118.700 -0.036 0.000 2.389 115 N HA 0.065 4.805 4.740 -0.000 0.000 0.260 115 N C -1.053 174.439 175.510 -0.031 0.000 1.191 115 N CA 0.155 53.180 53.050 -0.041 0.000 0.885 115 N CB 1.257 39.732 38.487 -0.020 0.000 1.162 115 N HN 0.142 nan 8.380 nan 0.000 0.512 116 A N 1.060 123.860 122.820 -0.033 0.000 3.048 116 A HA 0.285 4.605 4.320 -0.000 0.000 0.264 116 A C 0.803 178.368 177.584 -0.032 0.000 1.796 116 A CA -0.415 51.609 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 0.249 nan 8.150 nan 0.000 0.621 117 R N -0.154 120.327 120.500 -0.032 0.000 4.142 117 R HA 0.166 4.506 4.340 -0.000 0.000 0.135 117 R C 0.484 176.771 176.300 -0.022 0.000 0.823 117 R CA 0.943 57.024 56.100 -0.033 0.000 0.963 117 R CB -0.351 29.923 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