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 3l89_1_O DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN GTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.083 174.090 -0.011 0.000 1.270 1 c CA 0.000 56.116 56.329 -0.355 0.000 1.963 1 c CB 0.000 41.972 42.510 -0.897 0.000 2.134 2 E N -0.166 120.155 120.200 0.202 0.000 2.442 2 E HA 0.492 4.842 4.350 0.000 0.000 0.261 2 E C -1.571 175.356 176.600 0.545 0.000 0.935 2 E CA -0.772 55.835 56.400 0.345 0.000 0.856 2 E CB 0.437 30.286 29.700 0.248 0.000 1.571 2 E HN 0.557 nan 8.360 nan 0.000 0.431 3 E N 2.246 122.680 120.200 0.390 0.000 3.131 3 E HA -0.060 4.291 4.350 0.000 0.000 0.258 3 E C -2.301 174.449 176.600 0.250 0.000 0.901 3 E CA -0.089 56.505 56.400 0.323 0.000 0.964 3 E CB -0.207 29.605 29.700 0.186 0.000 0.903 3 E HN 0.072 nan 8.360 nan 0.000 0.537 4 P HA 0.081 nan 4.420 nan 0.000 0.270 4 P C -2.426 174.768 177.300 -0.178 0.000 1.223 4 P CA -1.068 61.724 63.100 -0.512 0.000 0.785 4 P CB 0.045 31.233 31.700 -0.854 0.000 0.923 5 P HA 0.036 nan 4.420 nan 0.000 0.267 5 P C -0.218 177.017 177.300 -0.109 0.000 1.201 5 P CA 0.272 63.275 63.100 -0.161 0.000 0.775 5 P CB -0.008 31.548 31.700 -0.239 0.000 0.854 6 T N -0.688 113.700 114.554 -0.276 0.000 2.943 6 T HA 0.751 5.102 4.350 0.000 0.000 0.284 6 T C -0.505 173.897 174.700 -0.498 0.000 1.015 6 T CA -0.508 61.498 62.100 -0.157 0.000 1.042 6 T CB 0.631 69.453 68.868 -0.077 0.000 1.055 6 T HN 0.146 nan 8.240 nan 0.000 0.500 7 F N -0.789 119.062 119.950 -0.165 0.000 2.675 7 F HA 0.501 5.028 4.527 0.000 0.000 0.324 7 F C 1.546 177.243 175.800 -0.171 0.000 1.106 7 F CA -1.203 56.674 58.000 -0.206 0.000 0.970 7 F CB 2.068 40.871 39.000 -0.327 0.000 1.385 7 F HN 0.775 nan 8.300 nan 0.000 0.489 8 E N 0.740 120.949 120.200 0.016 0.000 2.060 8 E HA 0.014 4.365 4.350 0.000 0.000 0.189 8 E C 1.761 178.209 176.600 -0.255 0.000 0.974 8 E CA 1.322 57.678 56.400 -0.073 0.000 0.808 8 E CB 0.038 29.707 29.700 -0.051 0.000 0.768 8 E HN 0.694 nan 8.360 nan 0.000 0.453 9 A N 1.591 124.164 122.820 -0.411 0.000 1.903 9 A HA 0.125 4.445 4.320 0.000 0.000 0.213 9 A C 1.451 178.747 177.584 -0.481 0.000 1.185 9 A CA 0.955 52.468 52.037 -0.873 0.000 0.628 9 A CB -0.328 18.227 19.000 -0.741 0.000 0.830 9 A HN 0.481 nan 8.150 nan 0.000 0.446 10 M N -0.126 119.299 119.600 -0.292 0.000 2.578 10 M HA 0.672 5.152 4.480 0.000 0.000 0.321 10 M C -0.867 175.408 176.300 -0.040 0.000 1.182 10 M CA -0.742 54.451 55.300 -0.179 0.000 0.965 10 M CB 1.749 34.177 32.600 -0.285 0.000 1.694 10 M HN 0.361 nan 8.290 nan 0.000 0.461 11 E N 1.473 121.724 120.200 0.084 0.000 2.370 11 E HA 0.663 5.013 4.350 0.000 0.000 0.259 11 E C -1.404 175.378 176.600 0.303 0.000 0.947 11 E CA -1.139 55.374 56.400 0.190 0.000 0.809 11 E CB 1.595 31.354 29.700 0.097 0.000 1.300 11 E HN 0.632 nan 8.360 nan 0.000 0.419 12 L N 0.877 122.198 121.223 0.162 0.000 2.436 12 L HA 0.347 4.687 4.340 0.000 0.000 0.265 12 L C -0.672 176.136 176.870 -0.103 0.000 1.168 12 L CA -0.109 54.662 54.840 -0.115 0.000 0.815 12 L CB 0.632 42.612 42.059 -0.131 0.000 1.109 12 L HN 0.516 nan 8.230 nan 0.000 0.462 13 I N 4.801 125.260 120.570 -0.186 0.000 2.307 13 I HA 0.619 4.789 4.170 0.000 0.000 0.289 13 I C 0.656 176.723 176.117 -0.083 0.000 1.021 13 I CA -0.170 61.065 61.300 -0.108 0.000 1.224 13 I CB 0.320 38.252 38.000 -0.113 0.000 1.376 13 I HN 0.836 nan 8.210 nan 0.000 0.470 14 G N 3.287 112.063 108.800 -0.040 0.000 2.661 14 G HA2 0.032 3.992 3.960 0.000 0.000 0.685 14 G HA3 0.032 3.992 3.960 0.000 0.000 0.685 14 G C -0.322 174.582 174.900 0.005 0.000 1.298 14 G CA -0.490 44.601 45.100 -0.015 0.000 0.855 14 G HN 0.815 nan 8.290 nan 0.000 0.560 15 K N 0.458 120.868 120.400 0.017 0.000 2.453 15 K HA 0.549 4.869 4.320 0.000 0.000 0.280 15 K C -1.620 175.012 176.600 0.054 0.000 1.045 15 K CA 0.181 56.483 56.287 0.026 0.000 1.059 15 K CB -0.544 31.965 32.500 0.014 0.000 0.901 15 K HN 0.695 nan 8.250 nan 0.000 0.475 16 P HA 0.145 nan 4.420 nan 0.000 0.275 16 P C -0.721 176.616 177.300 0.063 0.000 1.276 16 P CA -0.256 62.922 63.100 0.129 0.000 0.782 16 P CB 0.472 32.234 31.700 0.103 0.000 0.851 17 K N 5.103 125.470 120.400 -0.056 0.000 2.237 17 K HA 0.139 4.460 4.320 0.000 0.000 0.270 17 K C -1.518 174.963 176.600 -0.198 0.000 1.015 17 K CA -1.336 54.765 56.287 -0.311 0.000 0.949 17 K CB 0.192 32.232 32.500 -0.767 0.000 0.976 17 K HN 0.251 nan 8.250 nan 0.000 0.472 18 P HA -0.103 nan 4.420 nan 0.000 0.222 18 P C -0.816 176.557 177.300 0.122 0.000 1.153 18 P CA 0.937 64.065 63.100 0.046 0.000 0.798 18 P CB 0.198 31.927 31.700 0.049 0.000 0.796 19 Y N -0.775 119.447 120.300 -0.131 0.000 2.361 19 Y HA 0.448 4.998 4.550 0.000 0.000 0.328 19 Y C -1.340 174.458 175.900 -0.169 0.000 1.044 19 Y CA -1.429 56.638 58.100 -0.055 0.000 1.085 19 Y CB 0.739 39.191 38.460 -0.013 0.000 1.194 19 Y HN -0.268 nan 8.280 nan 0.000 0.438 20 Y N 3.291 123.277 120.300 -0.522 0.000 2.419 20 Y HA 0.467 5.017 4.550 0.000 0.000 0.328 20 Y C 0.247 175.645 175.900 -0.838 0.000 1.162 20 Y CA -0.617 57.226 58.100 -0.428 0.000 1.174 20 Y CB 1.538 39.955 38.460 -0.072 0.000 1.228 20 Y HN 0.632 nan 8.280 nan 0.000 0.473 21 E N 1.076 121.109 120.200 -0.278 0.000 2.254 21 E HA 0.427 4.778 4.350 0.000 0.000 0.261 21 E C -0.931 175.515 176.600 -0.258 0.000 1.051 21 E CA -0.649 55.605 56.400 -0.244 0.000 0.902 21 E CB 0.739 30.438 29.700 -0.001 0.000 1.168 21 E HN 0.478 nan 8.360 nan 0.000 0.423 22 I N 2.319 122.755 120.570 -0.223 0.000 2.668 22 I HA 0.145 4.316 4.170 0.000 0.000 0.285 22 I C 1.390 177.443 176.117 -0.106 0.000 1.168 22 I CA 1.292 62.465 61.300 -0.212 0.000 1.424 22 I CB 0.028 37.957 38.000 -0.117 0.000 1.377 22 I HN 0.838 nan 8.210 nan 0.000 0.560 23 G N 4.075 112.813 108.800 -0.103 0.000 2.199 23 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 23 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 23 G C 0.219 175.125 174.900 0.009 0.000 0.982 23 G CA -0.317 44.766 45.100 -0.030 0.000 0.632 23 G HN 0.653 nan 8.290 nan 0.000 0.529 24 E N 0.791 120.994 120.200 0.004 0.000 2.344 24 E HA 0.373 4.723 4.350 0.000 0.000 0.270 24 E C 0.759 177.446 176.600 0.144 0.000 1.021 24 E CA -0.451 55.996 56.400 0.079 0.000 0.887 24 E CB 0.496 30.269 29.700 0.122 0.000 0.997 24 E HN 0.426 nan 8.360 nan 0.000 0.429 25 R N 2.603 123.179 120.500 0.127 0.000 2.536 25 R HA 0.468 4.809 4.340 0.000 0.000 0.279 25 R C -1.322 175.003 176.300 0.042 0.000 1.001 25 R CA -0.532 55.649 56.100 0.136 0.000 1.027 25 R CB 1.169 31.532 30.300 0.104 0.000 1.096 25 R HN 0.302 nan 8.270 nan 0.000 0.502 26 V N 3.557 123.436 119.914 -0.058 0.000 2.638 26 V HA 0.299 4.419 4.120 0.000 0.000 0.306 26 V C -0.948 174.964 176.094 -0.302 0.000 1.052 26 V CA -0.747 61.371 62.300 -0.303 0.000 0.885 26 V CB 2.193 33.592 31.823 -0.707 0.000 0.999 26 V HN 0.866 nan 8.190 nan 0.000 0.424 27 D N 2.815 123.013 120.400 -0.336 0.000 2.252 27 D HA 0.515 5.155 4.640 0.000 0.000 0.245 27 D C -1.375 174.655 176.300 -0.449 0.000 1.009 27 D CA -0.082 53.760 54.000 -0.263 0.000 0.870 27 D CB 2.545 43.249 40.800 -0.159 0.000 1.251 27 D HN 0.388 nan 8.370 nan 0.000 0.460 28 Y N 0.256 120.464 120.300 -0.152 0.000 2.549 28 Y HA 0.310 4.860 4.550 0.000 0.000 0.339 28 Y C 0.477 176.278 175.900 -0.165 0.000 1.053 28 Y CA -0.899 57.098 58.100 -0.171 0.000 1.105 28 Y CB 2.016 40.329 38.460 -0.246 0.000 1.258 28 Y HN 0.176 nan 8.280 nan 0.000 0.478 29 K N 0.090 120.516 120.400 0.044 0.000 2.435 29 K HA 0.730 5.051 4.320 0.000 0.000 0.251 29 K C -1.461 175.146 176.600 0.012 0.000 0.954 29 K CA -0.716 55.564 56.287 -0.012 0.000 0.820 29 K CB 1.446 33.936 32.500 -0.015 0.000 1.292 29 K HN 0.605 nan 8.250 nan 0.000 0.436 30 c N 2.239 120.854 118.600 0.025 0.000 2.676 30 c HA 0.159 4.729 4.570 0.000 0.000 0.416 30 c C 0.490 174.635 174.090 0.092 0.000 1.299 30 c CA -0.356 56.008 56.329 0.058 0.000 2.048 30 c CB -0.447 42.154 42.510 0.151 0.000 2.713 30 c HN 0.747 nan 8.230 nan 0.000 0.624 31 K N 1.326 121.780 120.400 0.091 0.000 2.180 31 K HA 0.142 4.462 4.320 0.000 0.000 0.251 31 K C 0.285 177.016 176.600 0.218 0.000 1.014 31 K CA -0.323 56.044 56.287 0.134 0.000 0.913 31 K CB 0.424 32.990 32.500 0.110 0.000 1.008 31 K HN 0.578 nan 8.250 nan 0.000 0.490 32 K N 0.608 121.097 120.400 0.148 0.000 2.466 32 K HA -0.124 4.196 4.320 0.000 0.000 0.278 32 K C 0.582 177.252 176.600 0.116 0.000 1.048 32 K CA 1.207 57.557 56.287 0.104 0.000 1.088 32 K CB -0.200 32.329 32.500 0.048 0.000 0.884 32 K HN 0.817 nan 8.250 nan 0.000 0.478 33 G N 3.118 111.945 108.800 0.045 0.000 2.259 33 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 33 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 33 G C -0.723 174.121 174.900 -0.093 0.000 1.001 33 G CA -0.139 44.875 45.100 -0.143 0.000 0.627 33 G HN 0.576 nan 8.290 nan 0.000 0.501 34 Y N 0.384 120.790 120.300 0.178 0.000 2.528 34 Y HA 0.727 5.277 4.550 0.000 0.000 0.335 34 Y C 0.296 176.402 175.900 0.343 0.000 1.093 34 Y CA -1.079 57.189 58.100 0.280 0.000 1.134 34 Y CB 1.386 39.954 38.460 0.181 0.000 1.253 34 Y HN 0.403 nan 8.280 nan 0.000 0.478 35 F N 0.056 120.191 119.950 0.307 0.000 2.588 35 F HA 0.634 5.161 4.527 0.000 0.000 0.314 35 F C -1.731 174.252 175.800 0.304 0.000 1.069 35 F CA -1.674 56.476 58.000 0.250 0.000 0.931 35 F CB 1.205 40.310 39.000 0.176 0.000 1.260 35 F HN 0.440 nan 8.300 nan 0.000 0.465 36 Y N 3.955 124.258 120.300 0.005 0.000 2.310 36 Y HA 0.722 5.272 4.550 0.000 0.000 0.326 36 Y C -1.114 174.735 175.900 -0.084 0.000 1.151 36 Y CA -1.176 56.877 58.100 -0.078 0.000 1.195 36 Y CB 1.014 39.476 38.460 0.003 0.000 1.210 36 Y HN 0.629 nan 8.280 nan 0.000 0.483 37 I N 8.425 128.511 120.570 -0.807 0.000 2.499 37 I HA 0.334 4.504 4.170 0.000 0.000 0.288 37 I C -2.372 173.232 176.117 -0.854 0.000 1.048 37 I CA -2.303 58.621 61.300 -0.627 0.000 1.062 37 I CB 2.026 39.889 38.000 -0.228 0.000 1.238 37 I HN 0.530 nan 8.210 nan 0.000 0.426 38 P HA 0.105 nan 4.420 nan 0.000 0.271 38 P C -2.283 174.924 177.300 -0.155 0.000 1.238 38 P CA -0.568 62.348 63.100 -0.307 0.000 0.794 38 P CB -0.020 31.632 31.700 -0.081 0.000 0.959 39 P HA 0.273 nan 4.420 nan 0.000 0.289 39 P C -0.310 177.032 177.300 0.068 0.000 1.599 39 P CA -0.127 62.990 63.100 0.028 0.000 1.239 39 P CB 0.219 31.939 31.700 0.033 0.000 1.581 40 L N 0.416 121.656 121.223 0.028 0.000 2.492 40 L HA 0.226 4.566 4.340 0.000 0.000 0.280 40 L C 1.167 178.110 176.870 0.122 0.000 1.240 40 L CA -0.413 54.453 54.840 0.043 0.000 0.831 40 L CB -0.042 42.005 42.059 -0.021 0.000 1.100 40 L HN 0.032 nan 8.230 nan 0.000 0.505 41 A N 0.775 123.635 122.820 0.067 0.000 2.462 41 A HA 0.339 4.659 4.320 0.000 0.000 0.243 41 A C 0.548 178.160 177.584 0.047 0.000 1.076 41 A CA 0.419 52.507 52.037 0.086 0.000 0.773 41 A CB 0.257 19.262 19.000 0.010 0.000 1.010 41 A HN 0.741 nan 8.150 nan 0.000 0.493 42 T N 1.581 116.193 114.554 0.097 0.000 3.633 42 T HA 0.409 4.759 4.350 0.000 0.000 0.278 42 T C -0.355 174.444 174.700 0.165 0.000 0.991 42 T CA -0.012 62.099 62.100 0.018 0.000 1.036 42 T CB -0.777 68.040 68.868 -0.083 0.000 1.148 42 T HN 1.232 nan 8.240 nan 0.000 0.501 43 H N -1.709 117.368 119.070 0.012 0.000 2.967 43 H HA 0.653 5.209 4.556 0.000 0.000 0.318 43 H C -2.101 173.249 175.328 0.036 0.000 1.375 43 H CA -0.456 55.611 56.048 0.033 0.000 1.132 43 H CB 1.520 31.259 29.762 -0.039 0.000 1.848 43 H HN 0.159 nan 8.280 nan 0.000 0.524 44 T N 0.628 115.059 114.554 -0.205 0.000 2.812 44 T HA 0.700 5.050 4.350 0.000 0.000 0.294 44 T C -1.229 173.516 174.700 0.075 0.000 1.159 44 T CA -0.618 61.368 62.100 -0.189 0.000 1.008 44 T CB 1.350 70.209 68.868 -0.016 0.000 1.289 44 T HN 0.513 nan 8.240 nan 0.000 0.514 45 I N 1.137 121.849 120.570 0.237 0.000 2.692 45 I HA 0.322 4.492 4.170 0.000 0.000 0.293 45 I C -0.276 175.935 176.117 0.158 0.000 1.200 45 I CA -0.915 60.547 61.300 0.271 0.000 1.036 45 I CB 1.943 40.032 38.000 0.148 0.000 1.258 45 I HN 0.743 nan 8.210 nan 0.000 0.421 46 c N 6.611 125.151 118.600 -0.099 0.000 2.667 46 c HA 0.110 4.680 4.570 0.000 0.000 0.392 46 c C 0.516 174.443 174.090 -0.272 0.000 1.332 46 c CA -0.490 55.537 56.329 -0.502 0.000 1.594 46 c CB -1.588 40.458 42.510 -0.773 0.000 2.345 46 c HN 0.756 nan 8.230 nan 0.000 0.594 47 D N 4.256 124.531 120.400 -0.208 0.000 2.384 47 D HA 0.042 4.682 4.640 0.000 0.000 0.244 47 D C 1.129 177.364 176.300 -0.109 0.000 1.251 47 D CA -0.528 53.406 54.000 -0.110 0.000 0.961 47 D CB 0.381 41.145 40.800 -0.060 0.000 1.116 47 D HN 0.607 nan 8.370 nan 0.000 0.484 48 R N -0.634 119.837 120.500 -0.050 0.000 2.211 48 R HA -0.161 4.179 4.340 0.000 0.000 0.240 48 R C 1.138 177.444 176.300 0.009 0.000 1.144 48 R CA 0.963 57.052 56.100 -0.020 0.000 0.992 48 R CB -0.400 29.898 30.300 -0.003 0.000 0.869 48 R HN 0.467 nan 8.270 nan 0.000 0.462 49 N N -0.029 118.670 118.700 -0.002 0.000 2.295 49 N HA -0.058 4.683 4.740 0.000 0.000 0.273 49 N C -0.125 175.440 175.510 0.091 0.000 1.318 49 N CA 0.554 53.632 53.050 0.046 0.000 0.935 49 N CB 0.241 38.737 38.487 0.015 0.000 1.061 49 N HN -0.017 nan 8.380 nan 0.000 0.462 50 H N -1.454 117.549 119.070 -0.111 0.000 2.790 50 H HA 0.418 4.974 4.556 0.000 0.000 0.232 50 H C -1.012 174.184 175.328 -0.220 0.000 1.313 50 H CA -0.328 55.618 56.048 -0.170 0.000 1.011 50 H CB 0.014 29.722 29.762 -0.090 0.000 2.105 50 H HN 0.260 nan 8.280 nan 0.000 0.580 51 T N -1.583 112.857 114.554 -0.189 0.000 2.926 51 T HA 0.288 4.639 4.350 0.000 0.000 0.289 51 T C -0.259 174.268 174.700 -0.289 0.000 1.054 51 T CA -0.795 61.194 62.100 -0.185 0.000 1.015 51 T CB 1.493 70.344 68.868 -0.028 0.000 1.167 51 T HN 0.167 nan 8.240 nan 0.000 0.526 52 W N 0.658 121.937 121.300 -0.035 0.000 2.375 52 W HA 0.588 5.248 4.660 0.000 0.000 0.336 52 W C 0.319 176.815 176.519 -0.039 0.000 1.160 52 W CA -0.995 56.320 57.345 -0.050 0.000 1.266 52 W CB 0.411 29.850 29.460 -0.036 0.000 1.195 52 W HN 0.388 nan 8.180 nan 0.000 0.599 53 L N 3.113 124.473 121.223 0.230 0.000 2.473 53 L HA 0.123 4.463 4.340 0.000 0.000 0.265 53 L C -1.638 175.286 176.870 0.091 0.000 1.243 53 L CA -1.609 53.292 54.840 0.100 0.000 0.822 53 L CB -0.397 41.685 42.059 0.039 0.000 1.101 53 L HN 0.074 nan 8.230 nan 0.000 0.507 54 P HA 0.154 nan 4.420 nan 0.000 0.269 54 P C -1.077 176.228 177.300 0.008 0.000 1.215 54 P CA 0.088 63.207 63.100 0.032 0.000 0.780 54 P CB 0.870 32.577 31.700 0.012 0.000 0.898 55 V N 0.698 120.628 119.914 0.026 0.000 2.963 55 V HA 0.484 4.604 4.120 0.000 0.000 0.272 55 V C -1.303 174.795 176.094 0.007 0.000 1.559 55 V CA -0.143 62.135 62.300 -0.037 0.000 0.959 55 V CB 1.766 33.543 31.823 -0.077 0.000 1.202 55 V HN 0.806 nan 8.190 nan 0.000 0.447 56 S N 2.889 118.499 115.700 -0.149 0.000 2.632 56 S HA 0.703 5.173 4.470 0.000 0.000 0.289 56 S C -0.439 173.906 174.600 -0.425 0.000 1.115 56 S CA -0.015 58.112 58.200 -0.121 0.000 0.889 56 S CB 1.933 65.102 63.200 -0.051 0.000 1.116 56 S HN 1.133 nan 8.310 nan 0.000 0.486 57 D N -0.685 119.500 120.400 -0.357 0.000 2.460 57 D HA 0.179 4.820 4.640 0.000 0.000 0.229 57 D C 0.009 176.119 176.300 -0.317 0.000 1.170 57 D CA -0.269 53.474 54.000 -0.428 0.000 0.827 57 D CB -0.211 40.380 40.800 -0.348 0.000 0.973 57 D HN 0.408 nan 8.370 nan 0.000 0.496 58 D N 0.801 121.036 120.400 -0.275 0.000 2.269 58 D HA -0.028 4.612 4.640 0.000 0.000 0.208 58 D C 2.044 178.047 176.300 -0.494 0.000 0.963 58 D CA 1.030 54.836 54.000 -0.323 0.000 0.864 58 D CB -0.140 40.542 40.800 -0.197 0.000 0.936 58 D HN 0.417 nan 8.370 nan 0.000 0.505 59 A N -0.257 122.363 122.820 -0.333 0.000 2.121 59 A HA -0.068 4.252 4.320 0.000 0.000 0.218 59 A C 1.062 178.439 177.584 -0.346 0.000 1.154 59 A CA 0.420 52.303 52.037 -0.256 0.000 0.679 59 A CB -0.195 18.837 19.000 0.054 0.000 0.795 59 A HN 0.272 nan 8.150 nan 0.000 0.458 60 c N -0.479 117.879 118.600 -0.404 0.000 2.303 60 c HA 0.689 5.259 4.570 0.000 0.000 0.326 60 c C -0.424 173.439 174.090 -0.379 0.000 1.285 60 c CA -0.909 55.255 56.329 -0.276 0.000 1.675 60 c CB -0.922 41.494 42.510 -0.157 0.000 2.289 60 c HN 0.502 nan 8.230 nan 0.000 0.512 61 Y N 0.703 120.964 120.300 -0.064 0.000 2.602 61 Y HA 0.561 5.111 4.550 0.000 0.000 0.330 61 Y C 0.907 177.002 175.900 0.326 0.000 1.114 61 Y CA -1.002 57.131 58.100 0.055 0.000 1.182 61 Y CB 0.795 39.151 38.460 -0.173 0.000 1.305 61 Y HN 0.469 nan 8.280 nan 0.000 0.502 62 R N 1.041 121.809 120.500 0.448 0.000 2.539 62 R HA 0.117 4.457 4.340 0.000 0.000 0.275 62 R C -0.410 176.169 176.300 0.466 0.000 1.077 62 R CA -0.692 55.570 56.100 0.270 0.000 1.097 62 R CB 0.493 30.791 30.300 -0.002 0.000 1.018 62 R HN 0.561 nan 8.270 nan 0.000 0.483 63 E N 1.894 122.335 120.200 0.401 0.000 2.414 63 E HA -0.017 4.334 4.350 0.000 0.000 0.263 63 E C -0.071 176.636 176.600 0.177 0.000 1.000 63 E CA 0.408 56.934 56.400 0.210 0.000 0.914 63 E CB 0.998 30.710 29.700 0.020 0.000 0.948 63 E HN 0.551 nan 8.360 nan 0.000 0.444 64 T N -0.693 113.884 114.554 0.037 0.000 2.929 64 T HA 0.421 4.771 4.350 0.000 0.000 0.284 64 T C 0.410 175.096 174.700 -0.022 0.000 1.014 64 T CA -0.895 61.239 62.100 0.057 0.000 1.051 64 T CB 0.887 69.799 68.868 0.073 0.000 1.028 64 T HN 0.358 nan 8.240 nan 0.000 0.485 65 c N 3.212 121.785 118.600 -0.044 0.000 2.443 65 c HA 0.561 5.131 4.570 0.000 0.000 0.369 65 c C -1.882 172.307 174.090 0.164 0.000 1.241 65 c CA -0.963 55.256 56.329 -0.183 0.000 2.413 65 c CB 0.177 42.138 42.510 -0.916 0.000 2.451 65 c HN 0.745 nan 8.230 nan 0.000 0.595 66 P HA 0.034 nan 4.420 nan 0.000 0.269 66 P C -0.792 176.880 177.300 0.621 0.000 1.215 66 P CA -0.087 63.225 63.100 0.354 0.000 0.780 66 P CB 0.191 32.072 31.700 0.300 0.000 0.898 67 Y N 2.762 123.236 120.300 0.290 0.000 2.597 67 Y HA 0.218 4.768 4.550 0.000 0.000 0.336 67 Y C -0.190 175.920 175.900 0.351 0.000 1.216 67 Y CA 0.144 58.410 58.100 0.276 0.000 1.463 67 Y CB 0.002 38.477 38.460 0.025 0.000 1.303 67 Y HN 0.169 nan 8.280 nan 0.000 0.576 68 I N 7.801 128.139 120.570 -0.387 0.000 2.411 68 I HA 0.366 4.536 4.170 0.000 0.000 0.284 68 I C -0.348 175.277 176.117 -0.820 0.000 1.012 68 I CA -0.839 60.161 61.300 -0.501 0.000 1.119 68 I CB 1.297 39.102 38.000 -0.326 0.000 1.261 68 I HN 0.575 nan 8.210 nan 0.000 0.448 69 R N 3.531 123.630 120.500 -0.668 0.000 2.643 69 R HA 0.150 4.490 4.340 0.000 0.000 0.270 69 R C -0.676 175.537 176.300 -0.145 0.000 1.061 69 R CA -0.719 55.176 56.100 -0.341 0.000 1.107 69 R CB 0.418 30.656 30.300 -0.103 0.000 0.999 69 R HN 0.427 nan 8.270 nan 0.000 0.460 70 D N 3.823 124.190 120.400 -0.055 0.000 2.533 70 D HA 0.021 4.661 4.640 0.000 0.000 0.236 70 D C -2.109 174.176 176.300 -0.025 0.000 1.137 70 D CA -0.830 53.155 54.000 -0.024 0.000 0.867 70 D CB 0.117 40.911 40.800 -0.010 0.000 1.170 70 D HN 0.176 nan 8.370 nan 0.000 0.474 71 P HA -0.022 nan 4.420 nan 0.000 0.267 71 P C -0.027 177.221 177.300 -0.086 0.000 1.200 71 P CA -0.644 62.423 63.100 -0.056 0.000 0.772 71 P CB 0.412 32.072 31.700 -0.066 0.000 0.855 72 L N 3.688 124.851 121.223 -0.100 0.000 2.525 72 L HA 0.016 4.356 4.340 0.000 0.000 0.278 72 L C 0.862 177.610 176.870 -0.203 0.000 1.218 72 L CA 0.713 55.482 54.840 -0.118 0.000 0.878 72 L CB -1.141 40.863 42.059 -0.092 0.000 1.127 72 L HN 0.469 nan 8.230 nan 0.000 0.492 73 N N 2.583 121.125 118.700 -0.264 0.000 2.741 73 N HA -0.179 4.561 4.740 0.000 0.000 0.251 73 N C 0.186 175.443 175.510 -0.422 0.000 1.112 73 N CA 1.076 53.820 53.050 -0.510 0.000 0.750 73 N CB -1.311 36.577 38.487 -0.998 0.000 1.119 73 N HN 0.925 nan 8.380 nan 0.000 0.561 74 G N -0.732 107.940 108.800 -0.213 0.000 3.183 74 G HA2 0.679 4.639 3.960 0.000 0.000 0.247 74 G HA3 0.679 4.639 3.960 0.000 0.000 0.247 74 G C -1.268 173.599 174.900 -0.055 0.000 1.211 74 G CA -0.158 44.873 45.100 -0.116 0.000 0.835 74 G HN 0.139 nan 8.290 nan 0.000 0.604 75 Q N -1.173 118.623 119.800 -0.006 0.000 2.507 75 Q HA 0.511 4.852 4.340 0.000 0.000 0.242 75 Q C -1.650 174.326 176.000 -0.041 0.000 0.911 75 Q CA -0.627 55.169 55.803 -0.012 0.000 1.019 75 Q CB 1.633 30.366 28.738 -0.007 0.000 1.523 75 Q HN 0.942 nan 8.270 nan 0.000 0.459 76 A N 3.028 125.783 122.820 -0.109 0.000 2.322 76 A HA 0.623 4.943 4.320 0.000 0.000 0.327 76 A C -0.511 176.901 177.584 -0.286 0.000 1.394 76 A CA -0.434 51.384 52.037 -0.364 0.000 0.921 76 A CB 0.384 19.168 19.000 -0.360 0.000 1.153 76 A HN 0.594 nan 8.150 nan 0.000 0.523 77 V N 1.048 120.792 119.914 -0.283 0.000 2.417 77 V HA 0.720 4.840 4.120 0.000 0.000 0.291 77 V C -2.963 173.034 176.094 -0.162 0.000 1.024 77 V CA -2.537 59.683 62.300 -0.134 0.000 0.861 77 V CB 1.329 33.123 31.823 -0.047 0.000 0.985 77 V HN 0.547 nan 8.190 nan 0.000 0.436 78 P HA 0.377 nan 4.420 nan 0.000 0.272 78 P C 0.535 177.821 177.300 -0.023 0.000 1.223 78 P CA 0.148 63.198 63.100 -0.082 0.000 0.784 78 P CB 1.378 33.084 31.700 0.010 0.000 0.923 79 A N 2.516 125.344 122.820 0.012 0.000 1.935 79 A HA -0.027 4.293 4.320 0.000 0.000 0.214 79 A C 1.263 178.851 177.584 0.006 0.000 1.178 79 A CA 1.327 53.381 52.037 0.028 0.000 0.640 79 A CB -0.408 18.646 19.000 0.090 0.000 0.825 79 A HN 0.599 nan 8.150 nan 0.000 0.447 80 N N -1.752 116.943 118.700 -0.007 0.000 3.458 80 N HA 0.164 4.904 4.740 0.000 0.000 0.228 80 N C 0.858 176.239 175.510 -0.215 0.000 1.248 80 N CA 0.389 53.347 53.050 -0.153 0.000 1.187 80 N CB -0.056 38.258 38.487 -0.289 0.000 1.130 80 N HN 0.312 nan 8.380 nan 0.000 0.812 81 G N 0.418 109.027 108.800 -0.318 0.000 2.511 81 G HA2 0.320 4.280 3.960 0.000 0.000 0.316 81 G HA3 0.320 4.280 3.960 0.000 0.000 0.316 81 G C -0.102 174.856 174.900 0.097 0.000 1.210 81 G CA -0.138 44.840 45.100 -0.204 0.000 0.969 81 G HN 0.098 nan 8.290 nan 0.000 0.492 82 T N 0.684 115.317 114.554 0.133 0.000 4.036 82 T HA 0.035 4.385 4.350 0.000 0.000 0.251 82 T C 0.094 175.063 174.700 0.448 0.000 0.981 82 T CA 0.691 62.934 62.100 0.238 0.000 0.945 82 T CB -1.425 67.496 68.868 0.089 0.000 1.186 82 T HN 0.582 nan 8.240 nan 0.000 0.658 83 Y N -0.895 119.490 120.300 0.141 0.000 4.729 83 Y HA -0.229 4.321 4.550 0.000 0.000 0.239 83 Y C 0.826 176.762 175.900 0.060 0.000 1.043 83 Y CA -0.437 57.759 58.100 0.159 0.000 2.045 83 Y CB -1.981 36.605 38.460 0.209 0.000 1.599 83 Y HN 0.438 nan 8.280 nan 0.000 0.655 84 E N 1.473 121.820 120.200 0.245 0.000 2.413 84 E HA 0.128 4.479 4.350 0.000 0.000 0.263 84 E C 0.404 177.061 176.600 0.095 0.000 1.015 84 E CA -0.137 56.369 56.400 0.175 0.000 0.916 84 E CB 0.375 30.194 29.700 0.197 0.000 0.947 84 E HN 0.238 nan 8.360 nan 0.000 0.440 85 F N 0.520 120.457 119.950 -0.021 0.000 2.563 85 F HA 0.354 4.881 4.527 0.000 0.000 0.363 85 F C 1.220 176.893 175.800 -0.211 0.000 1.123 85 F CA 0.396 58.314 58.000 -0.137 0.000 1.307 85 F CB 0.490 39.389 39.000 -0.168 0.000 1.115 85 F HN 0.584 nan 8.300 nan 0.000 0.592 86 G N 2.008 110.713 108.800 -0.158 0.000 2.349 86 G HA2 -0.246 3.714 3.960 0.000 0.000 0.213 86 G HA3 -0.246 3.714 3.960 0.000 0.000 0.213 86 G C -0.283 174.326 174.900 -0.484 0.000 1.044 86 G CA -0.087 44.739 45.100 -0.457 0.000 0.633 86 G HN 0.824 nan 8.290 nan 0.000 0.506 87 Y N 2.641 122.923 120.300 -0.029 0.000 2.403 87 Y HA 0.691 5.241 4.550 0.000 0.000 0.323 87 Y C 0.820 176.800 175.900 0.134 0.000 1.226 87 Y CA -0.295 57.824 58.100 0.031 0.000 1.235 87 Y CB 0.972 39.438 38.460 0.010 0.000 1.248 87 Y HN 0.480 nan 8.280 nan 0.000 0.489 88 Q N 1.143 121.158 119.800 0.358 0.000 2.572 88 Q HA 0.692 5.032 4.340 0.000 0.000 0.284 88 Q C -1.575 174.583 176.000 0.264 0.000 1.091 88 Q CA -1.298 54.753 55.803 0.413 0.000 0.840 88 Q CB 2.631 31.669 28.738 0.500 0.000 1.433 88 Q HN 0.768 nan 8.270 nan 0.000 0.471 89 M N 1.227 120.916 119.600 0.149 0.000 2.326 89 M HA 0.355 4.835 4.480 0.000 0.000 0.306 89 M C -1.695 174.470 176.300 -0.226 0.000 1.054 89 M CA -0.304 54.883 55.300 -0.187 0.000 0.922 89 M CB 1.984 34.217 32.600 -0.611 0.000 1.632 89 M HN 0.730 nan 8.290 nan 0.000 0.436 90 H N 3.909 122.758 119.070 -0.369 0.000 2.472 90 H HA 0.523 5.079 4.556 0.000 0.000 0.338 90 H C -1.853 173.182 175.328 -0.489 0.000 1.133 90 H CA -0.349 55.544 56.048 -0.259 0.000 1.216 90 H CB 0.936 30.628 29.762 -0.116 0.000 1.497 90 H HN 0.725 nan 8.280 nan 0.000 0.500 91 F N 4.907 124.514 119.950 -0.571 0.000 2.493 91 F HA 0.330 4.857 4.527 0.000 0.000 0.329 91 F C 0.237 175.837 175.800 -0.332 0.000 1.126 91 F CA -0.834 56.955 58.000 -0.352 0.000 0.937 91 F CB 1.376 40.195 39.000 -0.302 0.000 1.146 91 F HN 0.394 nan 8.300 nan 0.000 0.442 92 I N 0.136 120.725 120.570 0.032 0.000 2.545 92 I HA 0.685 4.855 4.170 0.000 0.000 0.292 92 I C -1.229 174.915 176.117 0.046 0.000 1.040 92 I CA -0.571 60.764 61.300 0.058 0.000 1.068 92 I CB 1.626 39.696 38.000 0.116 0.000 1.251 92 I HN 0.425 nan 8.210 nan 0.000 0.424 93 c N 5.134 123.763 118.600 0.048 0.000 2.341 93 c HA 0.455 5.025 4.570 0.000 0.000 0.338 93 c C 0.806 174.937 174.090 0.069 0.000 1.257 93 c CA -0.340 56.013 56.329 0.040 0.000 1.883 93 c CB 0.449 42.998 42.510 0.065 0.000 2.334 93 c HN 0.830 nan 8.230 nan 0.000 0.524 94 N N 1.475 120.194 118.700 0.031 0.000 2.204 94 N HA 0.043 4.783 4.740 0.000 0.000 0.232 94 N C 0.006 175.626 175.510 0.185 0.000 1.340 94 N CA -0.023 53.067 53.050 0.068 0.000 0.883 94 N CB 0.117 38.592 38.487 -0.020 0.000 1.109 94 N HN 0.747 nan 8.380 nan 0.000 0.470 95 E N -0.576 119.729 120.200 0.176 0.000 2.384 95 E HA 0.326 4.676 4.350 0.000 0.000 0.266 95 E C 0.637 177.380 176.600 0.238 0.000 1.012 95 E CA 0.616 57.116 56.400 0.166 0.000 0.901 95 E CB -0.166 29.599 29.700 0.108 0.000 0.967 95 E HN 0.676 nan 8.360 nan 0.000 0.435 96 G N 2.904 111.774 108.800 0.117 0.000 2.143 96 G HA2 -0.285 3.675 3.960 0.000 0.000 0.248 96 G HA3 -0.285 3.675 3.960 0.000 0.000 0.248 96 G C -0.597 174.179 174.900 -0.206 0.000 0.991 96 G CA 0.557 45.633 45.100 -0.040 0.000 0.689 96 G HN 0.424 nan 8.290 nan 0.000 0.522 97 Y N -1.057 119.295 120.300 0.088 0.000 2.581 97 Y HA 0.679 5.229 4.550 0.000 0.000 0.345 97 Y C 0.004 176.007 175.900 0.172 0.000 1.036 97 Y CA -1.286 56.878 58.100 0.107 0.000 1.042 97 Y CB 1.756 40.229 38.460 0.022 0.000 1.289 97 Y HN 0.460 nan 8.280 nan 0.000 0.471 98 Y N 0.242 120.627 120.300 0.142 0.000 2.524 98 Y HA 0.710 5.261 4.550 0.000 0.000 0.347 98 Y C -1.644 174.282 175.900 0.043 0.000 1.005 98 Y CA -1.849 56.290 58.100 0.066 0.000 1.025 98 Y CB 0.895 39.369 38.460 0.023 0.000 1.275 98 Y HN 0.667 nan 8.280 nan 0.000 0.460 99 L N 5.080 126.303 121.223 0.000 0.000 2.395 99 L HA 0.626 4.966 4.340 0.000 0.000 0.269 99 L C -0.647 176.148 176.870 -0.125 0.000 1.133 99 L CA -0.915 53.855 54.840 -0.118 0.000 0.812 99 L CB 0.756 42.773 42.059 -0.069 0.000 1.125 99 L HN 0.812 nan 8.230 nan 0.000 0.452 100 I N 2.005 122.458 120.570 -0.194 0.000 2.410 100 I HA 0.811 4.981 4.170 0.000 0.000 0.286 100 I C 0.054 176.079 176.117 -0.153 0.000 1.009 100 I CA -0.108 61.114 61.300 -0.130 0.000 1.111 100 I CB 1.427 39.345 38.000 -0.137 0.000 1.262 100 I HN 0.756 nan 8.210 nan 0.000 0.443 101 G N 3.787 112.516 108.800 -0.119 0.000 2.884 101 G HA2 -0.075 3.885 3.960 0.000 0.000 0.261 101 G HA3 -0.075 3.885 3.960 0.000 0.000 0.261 101 G C -0.288 174.497 174.900 -0.193 0.000 1.025 101 G CA -0.139 44.878 45.100 -0.139 0.000 1.228 101 G HN 1.221 nan 8.290 nan 0.000 0.558 102 E N -0.686 119.422 120.200 -0.153 0.000 6.253 102 E HA -0.173 4.177 4.350 0.000 0.000 0.182 102 E C 1.074 177.554 176.600 -0.199 0.000 1.242 102 E CA 0.841 57.140 56.400 -0.168 0.000 1.417 102 E CB -0.696 28.889 29.700 -0.192 0.000 0.969 102 E HN 1.075 nan 8.360 nan 0.000 0.317 103 E N 2.382 122.506 120.200 -0.127 0.000 2.511 103 E HA 0.120 4.470 4.350 0.000 0.000 0.196 103 E C 0.590 177.171 176.600 -0.032 0.000 1.066 103 E CA 0.389 56.724 56.400 -0.107 0.000 0.871 103 E CB 0.548 30.163 29.700 -0.141 0.000 0.863 103 E HN 0.448 nan 8.360 nan 0.000 0.520 104 I N 1.355 121.909 120.570 -0.027 0.000 2.569 104 I HA 0.320 4.490 4.170 0.000 0.000 0.290 104 I C -1.185 174.853 176.117 -0.132 0.000 1.088 104 I CA -0.953 60.342 61.300 -0.009 0.000 1.047 104 I CB 2.143 40.145 38.000 0.003 0.000 1.237 104 I HN 0.072 nan 8.210 nan 0.000 0.421 105 L N 6.543 127.740 121.223 -0.044 0.000 2.365 105 L HA 0.509 4.850 4.340 0.000 0.000 0.273 105 L C -1.134 175.837 176.870 0.168 0.000 1.000 105 L CA -0.684 54.121 54.840 -0.058 0.000 0.819 105 L CB 1.908 43.964 42.059 -0.006 0.000 1.284 105 L HN 0.448 nan 8.230 nan 0.000 0.418 106 Y N 0.963 121.461 120.300 0.329 0.000 2.320 106 Y HA 0.192 4.743 4.550 0.000 0.000 0.324 106 Y C 0.487 176.608 175.900 0.369 0.000 1.190 106 Y CA -0.673 57.613 58.100 0.310 0.000 1.215 106 Y CB 1.646 40.201 38.460 0.159 0.000 1.221 106 Y HN 0.473 nan 8.280 nan 0.000 0.486 107 c N 4.845 123.612 118.600 0.278 0.000 2.116 107 c HA 0.343 4.913 4.570 0.000 0.000 0.367 107 c C -0.148 173.906 174.090 -0.061 0.000 1.039 107 c CA -0.507 55.656 56.329 -0.278 0.000 1.465 107 c CB -2.140 39.965 42.510 -0.675 0.000 1.783 107 c HN 0.815 nan 8.230 nan 0.000 0.470 108 E N 2.303 122.499 120.200 -0.007 0.000 2.250 108 E HA 0.422 4.772 4.350 0.000 0.000 0.269 108 E C -0.853 175.705 176.600 -0.070 0.000 1.018 108 E CA -0.689 55.717 56.400 0.010 0.000 0.873 108 E CB 1.369 31.095 29.700 0.043 0.000 1.134 108 E HN 0.542 nan 8.360 nan 0.000 0.403 109 L N 2.667 123.810 121.223 -0.134 0.000 2.257 109 L HA 0.256 4.596 4.340 0.000 0.000 0.290 109 L C -1.199 175.551 176.870 -0.200 0.000 1.044 109 L CA -0.393 54.269 54.840 -0.297 0.000 0.810 109 L CB 0.345 41.974 42.059 -0.716 0.000 1.193 109 L HN 0.231 nan 8.230 nan 0.000 0.425 110 K N 4.997 125.305 120.400 -0.154 0.000 2.464 110 K HA 0.665 4.985 4.320 0.000 0.000 0.252 110 K C 0.582 177.121 176.600 -0.102 0.000 1.000 110 K CA 0.222 56.447 56.287 -0.102 0.000 0.951 110 K CB 0.945 33.409 32.500 -0.060 0.000 1.183 110 K HN 0.879 nan 8.250 nan 0.000 0.445 111 G N 2.425 111.164 108.800 -0.101 0.000 2.609 111 G HA2 -0.332 3.628 3.960 0.000 0.000 0.288 111 G HA3 -0.332 3.628 3.960 0.000 0.000 0.288 111 G C 0.634 175.471 174.900 -0.105 0.000 1.211 111 G CA 0.380 45.431 45.100 -0.083 0.000 0.963 111 G HN 0.403 nan 8.290 nan 0.000 0.541 112 S N -0.185 115.463 115.700 -0.087 0.000 2.559 112 S HA 0.527 4.997 4.470 0.000 0.000 0.226 112 S C 0.305 174.842 174.600 -0.105 0.000 1.000 112 S CA 0.660 58.809 58.200 -0.084 0.000 0.948 112 S CB 1.171 64.347 63.200 -0.040 0.000 0.870 112 S HN 0.846 nan 8.310 nan 0.000 0.497 113 V N 1.927 121.774 119.914 -0.113 0.000 2.581 113 V HA 0.778 4.898 4.120 0.000 0.000 0.303 113 V C -0.089 175.917 176.094 -0.147 0.000 1.041 113 V CA -1.147 61.085 62.300 -0.114 0.000 0.907 113 V CB 1.439 33.214 31.823 -0.080 0.000 0.994 113 V HN 0.293 nan 8.190 nan 0.000 0.442 114 A N 6.070 128.801 122.820 -0.149 0.000 2.274 114 A HA 0.880 5.200 4.320 0.000 0.000 0.309 114 A C -0.401 177.072 177.584 -0.185 0.000 1.226 114 A CA -0.396 51.542 52.037 -0.165 0.000 0.853 114 A CB 0.236 19.167 19.000 -0.115 0.000 1.146 114 A HN 0.974 nan 8.150 nan 0.000 0.518 115 I N -2.458 117.997 120.570 -0.192 0.000 3.145 115 I HA 0.743 4.914 4.170 0.000 0.000 0.313 115 I C -1.150 174.843 176.117 -0.206 0.000 1.122 115 I CA -1.575 59.622 61.300 -0.173 0.000 0.987 115 I CB 1.666 39.643 38.000 -0.038 0.000 1.236 115 I HN 0.655 nan 8.210 nan 0.000 0.453 116 W N 1.373 122.705 121.300 0.054 0.000 2.315 116 W HA 0.406 5.066 4.660 0.000 0.000 0.316 116 W C 1.050 177.593 176.519 0.041 0.000 1.211 116 W CA -0.653 56.725 57.345 0.054 0.000 1.201 116 W CB 1.686 31.173 29.460 0.044 0.000 1.184 116 W HN 0.613 nan 8.180 nan 0.000 0.544 117 S N 1.974 117.883 115.700 0.347 0.000 2.859 117 S HA 0.550 5.020 4.470 0.000 0.000 0.245 117 S C 0.283 174.953 174.600 0.116 0.000 1.008 117 S CA 0.017 58.336 58.200 0.199 0.000 1.089 117 S CB -0.567 62.769 63.200 0.226 0.000 0.798 117 S HN 0.775 nan 8.310 nan 0.000 0.477 118 G N 0.355 109.227 108.800 0.121 0.000 2.328 118 G HA2 0.286 4.246 3.960 0.000 0.000 0.299 118 G HA3 0.286 4.246 3.960 0.000 0.000 0.299 118 G C -1.843 173.047 174.900 -0.017 0.000 1.435 118 G CA -1.174 43.938 45.100 0.021 0.000 0.865 118 G HN 0.268 nan 8.290 nan 0.000 0.601 119 K N 0.891 121.244 120.400 -0.079 0.000 2.234 119 K HA 0.534 4.854 4.320 0.000 0.000 0.282 119 K C -2.111 174.342 176.600 -0.244 0.000 1.039 119 K CA -1.491 54.724 56.287 -0.120 0.000 0.928 119 K CB 0.856 33.295 32.500 -0.101 0.000 1.039 119 K HN 0.173 nan 8.250 nan 0.000 0.470 120 P HA 0.016 nan 4.420 nan 0.000 0.265 120 P C -2.501 174.465 177.300 -0.556 0.000 1.187 120 P CA -0.720 62.059 63.100 -0.535 0.000 0.766 120 P CB 0.052 31.550 31.700 -0.336 0.000 0.820 121 P HA 0.225 nan 4.420 nan 0.000 0.275 121 P C -0.388 176.677 177.300 -0.392 0.000 1.266 121 P CA -0.054 62.713 63.100 -0.556 0.000 0.793 121 P CB 0.504 31.817 31.700 -0.645 0.000 1.074 122 I N -0.093 120.304 120.570 -0.288 0.000 2.525 122 I HA 0.219 4.389 4.170 0.000 0.000 0.301 122 I C -0.265 175.715 176.117 -0.228 0.000 0.992 122 I CA -0.529 60.635 61.300 -0.226 0.000 1.162 122 I CB 1.393 39.278 38.000 -0.192 0.000 1.332 122 I HN 0.239 nan 8.210 nan 0.000 0.458 123 c N 4.607 123.095 118.600 -0.188 0.000 2.251 123 c HA 0.397 4.967 4.570 0.000 0.000 0.323 123 c C 0.563 174.600 174.090 -0.089 0.000 1.241 123 c CA -0.396 55.836 56.329 -0.161 0.000 1.601 123 c CB 0.193 42.607 42.510 -0.161 0.000 2.251 123 c HN 0.659 nan 8.230 nan 0.000 0.488 124 E N 1.490 121.541 120.200 -0.248 0.000 2.250 124 E HA 0.540 4.890 4.350 0.000 0.000 0.269 124 E C 0.797 177.434 176.600 0.061 0.000 1.018 124 E CA -0.164 56.096 56.400 -0.234 0.000 0.873 124 E CB 0.886 30.147 29.700 -0.731 0.000 1.134 124 E HN 0.542 nan 8.360 nan 0.000 0.403 125 K N 1.715 122.146 120.400 0.053 0.000 2.487 125 K HA 0.296 4.616 4.320 0.000 0.000 0.192 125 K C 0.651 177.133 176.600 -0.197 0.000 1.027 125 K CA 0.716 56.848 56.287 -0.258 0.000 1.054 125 K CB -1.026 31.401 32.500 -0.122 0.000 0.824 125 K HN 0.483 nan 8.250 nan 0.000 0.510 126 V N 0.000 120.003 119.914 0.148 0.000 2.409 126 V HA 0.000 4.120 4.120 0.000 0.000 0.244 126 V CA 0.000 62.335 62.300 0.059 0.000 1.235 126 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556