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 1sax_1_B DATA FIRST_RESID 3 DATA SEQUENCE NKTYEISSAE WEVMNIIWMK KYASANNIIE EIQMQKDWSP KTIRTLITRL DATA SEQUENCE YKKGFIDRKK DNKIFQYYSL VEESDIKYKT SKNFINKVYK GGFNSLVLNF DATA SEQUENCE VEKEDLSQDE IEELRNILNK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.443 175.510 -0.112 0.000 1.280 3 N CA 0.000 53.009 53.050 -0.069 0.000 0.885 3 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 4 K N 2.912 123.205 120.400 -0.178 0.000 2.110 4 K HA 0.440 4.760 4.320 -0.000 0.000 0.263 4 K C -0.824 175.522 176.600 -0.422 0.000 0.975 4 K CA 0.147 56.254 56.287 -0.300 0.000 0.895 4 K CB 1.178 33.445 32.500 -0.389 0.000 1.060 4 K HN 0.057 nan 8.250 nan 0.000 0.448 5 T N 2.641 116.980 114.554 -0.359 0.000 2.875 5 T HA 0.390 4.740 4.350 -0.000 0.000 0.284 5 T C -0.535 173.925 174.700 -0.400 0.000 0.995 5 T CA -0.414 61.505 62.100 -0.302 0.000 1.060 5 T CB 0.324 69.124 68.868 -0.113 0.000 0.967 5 T HN 0.313 nan 8.240 nan 0.000 0.476 6 Y N 0.347 120.652 120.300 0.008 0.000 2.596 6 Y HA 0.630 5.180 4.550 -0.000 0.000 0.326 6 Y C 0.756 176.801 175.900 0.243 0.000 1.167 6 Y CA -1.239 56.917 58.100 0.094 0.000 1.246 6 Y CB 1.107 39.619 38.460 0.086 0.000 1.347 6 Y HN 0.671 nan 8.280 nan 0.000 0.515 7 E N 0.118 120.580 120.200 0.437 0.000 2.359 7 E HA 0.517 4.867 4.350 -0.000 0.000 0.266 7 E C -1.659 174.942 176.600 0.002 0.000 0.920 7 E CA -0.787 55.768 56.400 0.258 0.000 0.788 7 E CB 1.729 31.524 29.700 0.158 0.000 1.279 7 E HN 0.574 nan 8.360 nan 0.000 0.438 8 I N 2.854 123.204 120.570 -0.366 0.000 2.325 8 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 8 I C 0.574 176.462 176.117 -0.383 0.000 1.019 8 I CA -0.232 60.635 61.300 -0.723 0.000 1.302 8 I CB 1.306 38.461 38.000 -1.408 0.000 1.401 8 I HN 0.460 nan 8.210 nan 0.000 0.485 9 S N 3.619 119.167 115.700 -0.254 0.000 2.624 9 S HA 0.184 4.654 4.470 -0.000 0.000 0.263 9 S C 1.193 175.807 174.600 0.023 0.000 1.287 9 S CA -0.531 57.627 58.200 -0.071 0.000 0.990 9 S CB 1.322 64.479 63.200 -0.071 0.000 0.950 9 S HN 0.622 nan 8.310 nan 0.000 0.561 10 S N 1.248 117.030 115.700 0.138 0.000 2.368 10 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 10 S C 2.139 176.875 174.600 0.227 0.000 1.030 10 S CA 1.040 59.397 58.200 0.262 0.000 0.999 10 S CB -1.086 62.217 63.200 0.173 0.000 0.844 10 S HN 0.943 nan 8.310 nan 0.000 0.459 11 A N 1.638 124.497 122.820 0.065 0.000 1.929 11 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 11 A C 1.990 179.612 177.584 0.063 0.000 1.176 11 A CA 1.073 53.114 52.037 0.005 0.000 0.628 11 A CB -0.492 18.306 19.000 -0.338 0.000 0.816 11 A HN 0.512 nan 8.150 nan 0.000 0.444 12 E N -1.132 119.033 120.200 -0.057 0.000 2.209 12 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 12 E C 1.481 178.008 176.600 -0.121 0.000 0.993 12 E CA 1.130 57.442 56.400 -0.147 0.000 0.819 12 E CB -0.255 29.266 29.700 -0.298 0.000 0.745 12 E HN 0.859 nan 8.360 nan 0.000 0.477 13 W N 1.101 122.402 121.300 0.001 0.000 2.387 13 W HA -0.175 4.484 4.660 -0.000 0.000 0.272 13 W C 2.331 178.892 176.519 0.071 0.000 1.224 13 W CA 1.032 58.397 57.345 0.034 0.000 1.210 13 W CB 0.090 29.587 29.460 0.061 0.000 1.125 13 W HN 0.141 nan 8.180 nan 0.000 0.572 14 E N 0.169 120.561 120.200 0.321 0.000 2.072 14 E HA -0.158 4.191 4.350 -0.000 0.000 0.190 14 E C 1.900 178.580 176.600 0.133 0.000 0.982 14 E CA 1.681 58.226 56.400 0.241 0.000 0.803 14 E CB -0.420 29.446 29.700 0.277 0.000 0.755 14 E HN 0.041 nan 8.360 nan 0.000 0.453 15 V N 0.762 120.730 119.914 0.090 0.000 2.295 15 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 15 V C 2.442 178.465 176.094 -0.119 0.000 1.049 15 V CA 1.806 64.091 62.300 -0.024 0.000 1.024 15 V CB -0.584 31.191 31.823 -0.080 0.000 0.648 15 V HN 0.351 nan 8.190 nan 0.000 0.447 16 M N 0.457 119.936 119.600 -0.202 0.000 2.082 16 M HA -0.173 4.307 4.480 -0.000 0.000 0.258 16 M C 2.102 178.260 176.300 -0.235 0.000 1.069 16 M CA 1.741 56.749 55.300 -0.487 0.000 1.102 16 M CB -1.780 30.476 32.600 -0.573 0.000 1.336 16 M HN 0.380 nan 8.290 nan 0.000 0.404 17 N N 0.352 119.174 118.700 0.202 0.000 2.120 17 N HA -0.087 4.652 4.740 -0.000 0.000 0.188 17 N C 1.659 177.326 175.510 0.261 0.000 1.024 17 N CA 1.084 54.388 53.050 0.423 0.000 0.852 17 N CB -0.259 38.426 38.487 0.329 0.000 1.003 17 N HN 0.232 nan 8.380 nan 0.000 0.424 18 I N 1.245 121.885 120.570 0.117 0.000 2.202 18 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 18 I C 2.211 178.371 176.117 0.071 0.000 1.091 18 I CA 0.680 62.026 61.300 0.077 0.000 1.368 18 I CB -1.014 37.000 38.000 0.024 0.000 1.058 18 I HN 0.081 nan 8.210 nan 0.000 0.410 19 I N -0.361 120.200 120.570 -0.015 0.000 2.118 19 I HA -0.358 3.812 4.170 -0.000 0.000 0.241 19 I C 2.591 178.752 176.117 0.073 0.000 1.070 19 I CA 1.612 62.887 61.300 -0.042 0.000 1.327 19 I CB -0.518 37.359 38.000 -0.205 0.000 1.034 19 I HN 0.311 nan 8.210 nan 0.000 0.405 20 W N 0.446 121.814 121.300 0.114 0.000 2.325 20 W HA -0.235 4.425 4.660 -0.000 0.000 0.299 20 W C 2.588 179.167 176.519 0.099 0.000 1.215 20 W CA 1.180 58.595 57.345 0.116 0.000 1.244 20 W CB -0.759 28.772 29.460 0.118 0.000 1.140 20 W HN 0.258 nan 8.180 nan 0.000 0.523 21 M N 0.128 119.911 119.600 0.304 0.000 2.200 21 M HA -0.158 4.322 4.480 -0.000 0.000 0.265 21 M C 1.755 178.151 176.300 0.161 0.000 1.066 21 M CA 1.690 57.108 55.300 0.197 0.000 1.127 21 M CB -0.127 32.562 32.600 0.147 0.000 1.379 21 M HN -0.235 nan 8.290 nan 0.000 0.420 22 K N -0.807 119.686 120.400 0.156 0.000 2.361 22 K HA 0.025 4.345 4.320 -0.000 0.000 0.194 22 K C 0.746 177.454 176.600 0.181 0.000 1.032 22 K CA 0.083 56.454 56.287 0.140 0.000 1.048 22 K CB 0.538 33.104 32.500 0.111 0.000 0.842 22 K HN 0.062 nan 8.250 nan 0.000 0.526 23 K N -1.068 119.461 120.400 0.215 0.000 3.870 23 K HA -0.264 4.056 4.320 -0.000 0.000 0.370 23 K C -0.584 176.226 176.600 0.349 0.000 0.607 23 K CA 1.971 58.412 56.287 0.257 0.000 1.617 23 K CB -1.003 31.617 32.500 0.201 0.000 1.221 23 K HN 0.281 nan 8.250 nan 0.000 0.485 24 Y N -1.081 119.304 120.300 0.143 0.000 2.287 24 Y HA 0.572 5.122 4.550 -0.000 0.000 0.321 24 Y C -1.718 174.262 175.900 0.133 0.000 1.173 24 Y CA -0.253 57.942 58.100 0.158 0.000 1.124 24 Y CB 1.539 40.065 38.460 0.109 0.000 1.201 24 Y HN 0.221 nan 8.280 nan 0.000 0.421 25 A N 3.296 126.058 122.820 -0.098 0.000 2.577 25 A HA 0.634 4.954 4.320 -0.000 0.000 0.297 25 A C -0.822 176.764 177.584 0.002 0.000 1.060 25 A CA -0.311 51.705 52.037 -0.036 0.000 0.697 25 A CB 0.684 19.709 19.000 0.041 0.000 1.281 25 A HN 1.036 nan 8.150 nan 0.000 0.402 26 S N 1.245 116.950 115.700 0.008 0.000 2.584 26 S HA 0.471 4.941 4.470 -0.000 0.000 0.270 26 S C 1.534 176.179 174.600 0.075 0.000 1.346 26 S CA 0.079 58.328 58.200 0.083 0.000 1.018 26 S CB 1.110 64.334 63.200 0.039 0.000 0.899 26 S HN 2.138 nan 8.310 nan 0.000 0.542 27 A N 2.236 125.106 122.820 0.084 0.000 1.903 27 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 27 A C 2.124 179.695 177.584 -0.021 0.000 1.191 27 A CA 2.255 54.262 52.037 -0.049 0.000 0.638 27 A CB -1.409 17.560 19.000 -0.051 0.000 0.823 27 A HN 0.843 nan 8.150 nan 0.000 0.451 28 N N 0.104 118.809 118.700 0.007 0.000 2.043 28 N HA -0.154 4.586 4.740 -0.000 0.000 0.193 28 N C 1.549 177.060 175.510 0.002 0.000 1.037 28 N CA 1.771 54.823 53.050 0.004 0.000 0.851 28 N CB -0.750 37.742 38.487 0.008 0.000 1.027 28 N HN 0.721 nan 8.380 nan 0.000 0.422 29 N N 0.140 118.844 118.700 0.008 0.000 2.037 29 N HA -0.156 4.583 4.740 -0.000 0.000 0.196 29 N C 1.703 177.214 175.510 0.002 0.000 1.034 29 N CA 1.262 54.318 53.050 0.010 0.000 0.861 29 N CB -0.213 38.285 38.487 0.020 0.000 1.039 29 N HN 0.229 nan 8.380 nan 0.000 0.427 30 I N 0.782 121.347 120.570 -0.008 0.000 2.315 30 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 30 I C 1.992 178.096 176.117 -0.022 0.000 1.117 30 I CA 0.921 62.208 61.300 -0.022 0.000 1.404 30 I CB -0.177 37.789 38.000 -0.056 0.000 1.071 30 I HN 0.180 nan 8.210 nan 0.000 0.419 31 I N 0.153 120.712 120.570 -0.017 0.000 2.202 31 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 31 I C 2.597 178.704 176.117 -0.017 0.000 1.091 31 I CA 1.209 62.504 61.300 -0.009 0.000 1.368 31 I CB -0.446 37.554 38.000 0.000 0.000 1.058 31 I HN 0.225 nan 8.210 nan 0.000 0.410 32 E N 0.778 120.970 120.200 -0.013 0.000 2.033 32 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 32 E C 2.128 178.710 176.600 -0.030 0.000 1.011 32 E CA 1.472 57.862 56.400 -0.017 0.000 0.815 32 E CB -0.150 29.545 29.700 -0.008 0.000 0.755 32 E HN 0.396 nan 8.360 nan 0.000 0.451 33 E N 0.471 120.655 120.200 -0.027 0.000 2.058 33 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 33 E C 2.249 178.806 176.600 -0.072 0.000 0.997 33 E CA 0.727 57.105 56.400 -0.035 0.000 0.801 33 E CB -0.309 29.381 29.700 -0.018 0.000 0.746 33 E HN 0.343 nan 8.360 nan 0.000 0.450 34 I N 0.821 121.336 120.570 -0.092 0.000 2.361 34 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 34 I C 2.389 178.369 176.117 -0.229 0.000 1.133 34 I CA 0.943 62.134 61.300 -0.182 0.000 1.413 34 I CB -0.161 37.731 38.000 -0.180 0.000 1.073 34 I HN 0.102 nan 8.210 nan 0.000 0.424 35 Q N -0.089 119.626 119.800 -0.141 0.000 2.369 35 Q HA -0.089 4.251 4.340 -0.000 0.000 0.206 35 Q C 2.248 178.182 176.000 -0.109 0.000 0.963 35 Q CA 0.946 56.674 55.803 -0.125 0.000 0.894 35 Q CB 0.128 28.829 28.738 -0.062 0.000 0.965 35 Q HN 0.568 nan 8.270 nan 0.000 0.475 36 M N -0.498 119.045 119.600 -0.096 0.000 2.156 36 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 36 M C 1.685 177.926 176.300 -0.098 0.000 1.067 36 M CA 1.093 56.347 55.300 -0.077 0.000 1.131 36 M CB 0.015 32.582 32.600 -0.054 0.000 1.368 36 M HN 0.118 nan 8.290 nan 0.000 0.416 37 Q N 1.005 120.723 119.800 -0.136 0.000 1.367 37 Q HA 0.107 4.447 4.340 -0.000 0.000 0.686 37 Q C 0.611 176.479 176.000 -0.221 0.000 0.896 37 Q CA 0.811 56.520 55.803 -0.156 0.000 0.883 37 Q CB -0.589 28.054 28.738 -0.158 0.000 1.471 37 Q HN 0.185 nan 8.270 nan 0.000 0.308 38 K N 1.474 121.651 120.400 -0.372 0.000 2.274 38 K HA -0.068 4.252 4.320 -0.000 0.000 0.255 38 K C -0.171 176.132 176.600 -0.494 0.000 1.005 38 K CA 0.551 56.507 56.287 -0.552 0.000 0.864 38 K CB 0.112 31.898 32.500 -1.191 0.000 1.013 38 K HN 0.215 nan 8.250 nan 0.000 0.519 39 D N 0.849 120.998 120.400 -0.417 0.000 2.441 39 D HA 0.196 4.836 4.640 -0.000 0.000 0.287 39 D C -1.481 174.875 176.300 0.095 0.000 1.198 39 D CA -0.455 53.463 54.000 -0.136 0.000 0.894 39 D CB 0.159 40.943 40.800 -0.027 0.000 1.070 39 D HN 0.231 nan 8.370 nan 0.000 0.499 40 W N 1.016 122.313 121.300 -0.006 0.000 2.799 40 W HA 0.467 5.127 4.660 -0.000 0.000 0.349 40 W C 0.543 177.054 176.519 -0.013 0.000 1.100 40 W CA -1.444 55.896 57.345 -0.009 0.000 1.174 40 W CB 0.766 30.218 29.460 -0.013 0.000 1.427 40 W HN 0.090 nan 8.180 nan 0.000 0.547 41 S N 1.957 117.791 115.700 0.223 0.000 2.572 41 S HA 0.168 4.638 4.470 -0.000 0.000 0.279 41 S C -1.369 173.296 174.600 0.109 0.000 1.341 41 S CA -0.680 57.589 58.200 0.116 0.000 1.043 41 S CB 1.029 64.267 63.200 0.063 0.000 0.887 41 S HN 0.142 nan 8.310 nan 0.000 0.516 42 P HA 0.023 nan 4.420 nan 0.000 0.225 42 P C 0.830 178.146 177.300 0.028 0.000 1.148 42 P CA 0.822 63.950 63.100 0.047 0.000 0.779 42 P CB 0.147 31.864 31.700 0.027 0.000 0.780 43 K N -0.937 119.476 120.400 0.022 0.000 2.044 43 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 43 K C 2.005 178.596 176.600 -0.015 0.000 1.049 43 K CA 1.476 57.764 56.287 0.001 0.000 0.945 43 K CB -1.243 31.256 32.500 -0.002 0.000 0.724 43 K HN -0.008 nan 8.250 nan 0.000 0.440 44 T N 1.330 115.876 114.554 -0.013 0.000 2.544 44 T HA -0.213 4.137 4.350 -0.000 0.000 0.264 44 T C 1.826 176.505 174.700 -0.034 0.000 1.096 44 T CA 2.049 64.118 62.100 -0.052 0.000 1.181 44 T CB -0.487 68.341 68.868 -0.068 0.000 0.864 44 T HN 0.102 nan 8.240 nan 0.000 0.415 45 I N 0.609 121.216 120.570 0.061 0.000 2.194 45 I HA -0.242 3.928 4.170 -0.000 0.000 0.246 45 I C 2.829 178.929 176.117 -0.029 0.000 1.093 45 I CA 1.500 62.847 61.300 0.078 0.000 1.355 45 I CB -0.353 37.729 38.000 0.137 0.000 1.046 45 I HN 0.150 nan 8.210 nan 0.000 0.413 46 R N -0.201 120.276 120.500 -0.038 0.000 2.096 46 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 46 R C 2.317 178.563 176.300 -0.091 0.000 1.127 46 R CA 1.895 57.949 56.100 -0.076 0.000 0.968 46 R CB -0.504 29.770 30.300 -0.044 0.000 0.861 46 R HN 0.366 nan 8.270 nan 0.000 0.440 47 T N 1.446 115.956 114.554 -0.075 0.000 2.737 47 T HA -0.072 4.277 4.350 -0.000 0.000 0.265 47 T C 1.846 176.485 174.700 -0.102 0.000 1.038 47 T CA 1.028 63.080 62.100 -0.080 0.000 1.144 47 T CB -0.115 68.704 68.868 -0.081 0.000 0.866 47 T HN 0.120 nan 8.240 nan 0.000 0.434 48 L N 0.451 121.603 121.223 -0.118 0.000 1.994 48 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 48 L C 2.507 179.289 176.870 -0.147 0.000 1.071 48 L CA 1.320 56.079 54.840 -0.134 0.000 0.745 48 L CB -0.774 41.207 42.059 -0.130 0.000 0.892 48 L HN 0.241 nan 8.230 nan 0.000 0.431 49 I N -0.190 120.270 120.570 -0.182 0.000 2.113 49 I HA -0.378 3.792 4.170 -0.000 0.000 0.242 49 I C 2.604 178.597 176.117 -0.206 0.000 1.064 49 I CA 2.002 63.128 61.300 -0.291 0.000 1.320 49 I CB -0.774 36.941 38.000 -0.475 0.000 1.028 49 I HN 0.330 nan 8.210 nan 0.000 0.406 50 T N 0.343 114.816 114.554 -0.135 0.000 2.665 50 T HA -0.220 4.129 4.350 -0.000 0.000 0.268 50 T C 2.010 176.718 174.700 0.013 0.000 1.035 50 T CA 1.472 63.565 62.100 -0.011 0.000 1.151 50 T CB -0.295 68.563 68.868 -0.016 0.000 0.862 50 T HN 0.316 nan 8.240 nan 0.000 0.438 51 R N 0.361 120.825 120.500 -0.060 0.000 2.073 51 R HA 0.022 4.362 4.340 -0.000 0.000 0.234 51 R C 2.553 178.807 176.300 -0.077 0.000 1.134 51 R CA 1.173 57.219 56.100 -0.091 0.000 0.952 51 R CB -0.638 29.597 30.300 -0.109 0.000 0.850 51 R HN 0.356 nan 8.270 nan 0.000 0.433 52 L N -0.569 120.623 121.223 -0.053 0.000 2.127 52 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 52 L C 2.379 179.298 176.870 0.082 0.000 1.089 52 L CA 1.398 56.249 54.840 0.018 0.000 0.757 52 L CB -0.470 41.543 42.059 -0.077 0.000 0.899 52 L HN 0.268 nan 8.230 nan 0.000 0.434 53 Y N 0.925 121.167 120.300 -0.097 0.000 2.133 53 Y HA -0.227 4.322 4.550 -0.000 0.000 0.287 53 Y C 2.574 178.399 175.900 -0.125 0.000 1.134 53 Y CA 1.271 59.317 58.100 -0.090 0.000 1.133 53 Y CB 0.130 38.553 38.460 -0.062 0.000 0.987 53 Y HN -0.017 nan 8.280 nan 0.000 0.502 54 K N 0.670 120.913 120.400 -0.260 0.000 2.152 54 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 54 K C 1.672 178.027 176.600 -0.408 0.000 1.048 54 K CA 1.563 57.620 56.287 -0.383 0.000 0.933 54 K CB -0.310 32.027 32.500 -0.272 0.000 0.721 54 K HN 0.429 nan 8.250 nan 0.000 0.447 55 K N -0.068 120.108 120.400 -0.374 0.000 2.366 55 K HA -0.011 4.309 4.320 -0.000 0.000 0.198 55 K C 0.812 177.214 176.600 -0.330 0.000 1.044 55 K CA 0.573 56.592 56.287 -0.445 0.000 0.973 55 K CB 0.066 32.480 32.500 -0.145 0.000 0.767 55 K HN 0.362 nan 8.250 nan 0.000 0.475 56 G N 0.884 109.516 108.800 -0.280 0.000 2.225 56 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.264 56 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.264 56 G C 0.276 174.986 174.900 -0.317 0.000 1.060 56 G CA -0.140 44.801 45.100 -0.264 0.000 0.833 56 G HN 0.297 nan 8.290 nan 0.000 0.498 57 F N -0.141 119.765 119.950 -0.074 0.000 2.619 57 F HA 0.389 4.916 4.527 -0.000 0.000 0.293 57 F C 1.779 177.530 175.800 -0.081 0.000 1.119 57 F CA 0.823 58.780 58.000 -0.072 0.000 1.445 57 F CB 0.306 39.223 39.000 -0.139 0.000 1.119 57 F HN 0.462 nan 8.300 nan 0.000 0.573 58 I N -3.418 117.208 120.570 0.093 0.000 2.934 58 I HA 0.639 4.808 4.170 -0.000 0.000 0.306 58 I C -1.398 174.711 176.117 -0.014 0.000 1.110 58 I CA -0.844 60.456 61.300 0.001 0.000 1.019 58 I CB 2.309 40.304 38.000 -0.008 0.000 1.227 58 I HN -0.316 nan 8.210 nan 0.000 0.434 59 D N 1.362 121.537 120.400 -0.375 0.000 2.636 59 D HA 0.668 5.308 4.640 -0.000 0.000 0.275 59 D C -1.424 174.337 176.300 -0.899 0.000 1.130 59 D CA -0.457 53.289 54.000 -0.424 0.000 1.031 59 D CB 2.510 43.135 40.800 -0.291 0.000 1.451 59 D HN 0.763 nan 8.370 nan 0.000 0.505 60 R N -0.099 120.057 120.500 -0.573 0.000 2.740 60 R HA 0.802 5.141 4.340 -0.000 0.000 0.273 60 R C -1.192 175.083 176.300 -0.042 0.000 0.998 60 R CA -1.043 54.712 56.100 -0.575 0.000 0.900 60 R CB 1.511 31.045 30.300 -1.277 0.000 1.223 60 R HN -0.030 nan 8.270 nan 0.000 0.466 61 K N 0.555 121.032 120.400 0.129 0.000 2.375 61 K HA 0.386 4.706 4.320 -0.000 0.000 0.249 61 K C -1.140 175.586 176.600 0.209 0.000 0.942 61 K CA -0.867 55.553 56.287 0.222 0.000 0.806 61 K CB 2.074 34.743 32.500 0.282 0.000 1.227 61 K HN 0.444 nan 8.250 nan 0.000 0.430 62 K N 1.944 122.453 120.400 0.181 0.000 2.262 62 K HA 0.111 4.431 4.320 -0.000 0.000 0.288 62 K C -0.970 175.643 176.600 0.020 0.000 1.090 62 K CA -0.200 56.090 56.287 0.004 0.000 0.918 62 K CB 0.326 32.767 32.500 -0.098 0.000 1.139 62 K HN 0.463 nan 8.250 nan 0.000 0.462 63 D N 2.959 123.370 120.400 0.019 0.000 2.295 63 D HA -0.015 4.624 4.640 -0.000 0.000 0.248 63 D C -0.126 176.162 176.300 -0.020 0.000 1.154 63 D CA 0.049 54.072 54.000 0.038 0.000 0.857 63 D CB 0.384 41.228 40.800 0.074 0.000 1.117 63 D HN 0.623 nan 8.370 nan 0.000 0.468 64 N N 3.334 122.023 118.700 -0.018 0.000 2.725 64 N HA -0.354 4.386 4.740 -0.000 0.000 0.280 64 N C -0.161 175.306 175.510 -0.072 0.000 1.017 64 N CA 0.511 53.540 53.050 -0.036 0.000 0.813 64 N CB -0.396 38.081 38.487 -0.017 0.000 0.931 64 N HN 0.591 nan 8.380 nan 0.000 0.570 65 K N -2.502 117.829 120.400 -0.115 0.000 3.459 65 K HA -0.203 4.117 4.320 -0.000 0.000 0.291 65 K C 0.004 176.442 176.600 -0.269 0.000 0.863 65 K CA 1.715 57.899 56.287 -0.171 0.000 1.269 65 K CB -0.987 31.444 32.500 -0.115 0.000 1.300 65 K HN 0.524 nan 8.250 nan 0.000 0.507 66 I N 1.832 122.277 120.570 -0.209 0.000 2.359 66 I HA 0.242 4.412 4.170 -0.000 0.000 0.294 66 I C 0.416 176.404 176.117 -0.214 0.000 0.987 66 I CA -0.589 60.587 61.300 -0.207 0.000 1.225 66 I CB 0.591 38.539 38.000 -0.087 0.000 1.366 66 I HN -0.056 nan 8.210 nan 0.000 0.466 67 F N 5.259 125.145 119.950 -0.106 0.000 2.543 67 F HA 0.086 4.613 4.527 -0.000 0.000 0.375 67 F C 0.730 176.357 175.800 -0.288 0.000 1.075 67 F CA -0.317 57.532 58.000 -0.250 0.000 1.225 67 F CB 0.407 39.196 39.000 -0.352 0.000 1.099 67 F HN 0.375 nan 8.300 nan 0.000 0.561 68 Q N 4.034 123.712 119.800 -0.203 0.000 2.256 68 Q HA 0.340 4.680 4.340 -0.000 0.000 0.257 68 Q C -1.244 174.438 176.000 -0.531 0.000 0.936 68 Q CA -0.637 54.921 55.803 -0.409 0.000 0.903 68 Q CB 1.922 30.114 28.738 -0.909 0.000 1.263 68 Q HN 0.536 nan 8.270 nan 0.000 0.440 69 Y N 1.760 121.907 120.300 -0.254 0.000 2.409 69 Y HA 0.480 5.030 4.550 -0.000 0.000 0.339 69 Y C -0.310 175.543 175.900 -0.077 0.000 1.033 69 Y CA -0.788 57.164 58.100 -0.248 0.000 1.094 69 Y CB 1.341 39.652 38.460 -0.249 0.000 1.210 69 Y HN 0.503 nan 8.280 nan 0.000 0.456 70 Y N -1.445 118.922 120.300 0.112 0.000 2.615 70 Y HA 0.687 5.237 4.550 -0.000 0.000 0.341 70 Y C -0.548 175.407 175.900 0.093 0.000 1.089 70 Y CA -1.664 56.520 58.100 0.140 0.000 1.049 70 Y CB 1.119 39.726 38.460 0.244 0.000 1.296 70 Y HN 0.436 nan 8.280 nan 0.000 0.470 71 S N 0.763 116.606 115.700 0.238 0.000 2.584 71 S HA 0.410 4.879 4.470 -0.000 0.000 0.273 71 S C -0.030 174.749 174.600 0.298 0.000 1.311 71 S CA -0.612 57.669 58.200 0.135 0.000 1.034 71 S CB 0.380 63.632 63.200 0.087 0.000 0.939 71 S HN 0.795 nan 8.310 nan 0.000 0.513 72 L N 3.943 125.299 121.223 0.222 0.000 2.693 72 L HA 0.305 4.645 4.340 -0.000 0.000 0.235 72 L C -0.294 176.713 176.870 0.228 0.000 1.127 72 L CA -0.229 54.745 54.840 0.224 0.000 0.914 72 L CB 0.919 43.057 42.059 0.131 0.000 1.193 72 L HN 0.616 nan 8.230 nan 0.000 0.502 73 V N -3.713 116.392 119.914 0.317 0.000 2.680 73 V HA 0.457 4.577 4.120 -0.000 0.000 0.309 73 V C -0.257 176.116 176.094 0.466 0.000 1.052 73 V CA -0.946 61.573 62.300 0.365 0.000 0.908 73 V CB 1.896 33.980 31.823 0.434 0.000 1.001 73 V HN 0.039 nan 8.190 nan 0.000 0.431 74 E N 1.919 122.304 120.200 0.308 0.000 2.360 74 E HA 0.122 4.472 4.350 -0.000 0.000 0.269 74 E C 0.815 177.468 176.600 0.087 0.000 1.022 74 E CA 0.278 56.802 56.400 0.206 0.000 0.887 74 E CB 1.608 31.378 29.700 0.115 0.000 0.990 74 E HN 0.938 nan 8.360 nan 0.000 0.426 75 E N 1.846 121.895 120.200 -0.251 0.000 2.023 75 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 75 E C 1.457 177.853 176.600 -0.340 0.000 1.003 75 E CA 1.714 57.627 56.400 -0.810 0.000 0.809 75 E CB 0.110 29.065 29.700 -1.241 0.000 0.755 75 E HN 0.420 nan 8.360 nan 0.000 0.449 76 S N 0.733 116.312 115.700 -0.202 0.000 2.399 76 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 76 S C 1.410 176.026 174.600 0.027 0.000 1.022 76 S CA 1.214 59.358 58.200 -0.094 0.000 0.983 76 S CB -0.287 62.858 63.200 -0.090 0.000 0.803 76 S HN 0.338 nan 8.310 nan 0.000 0.480 77 D N 1.094 121.531 120.400 0.060 0.000 2.084 77 D HA -0.016 4.624 4.640 -0.000 0.000 0.196 77 D C 1.902 178.333 176.300 0.219 0.000 0.985 77 D CA 0.773 54.867 54.000 0.157 0.000 0.826 77 D CB -0.302 40.579 40.800 0.135 0.000 0.978 77 D HN 0.332 nan 8.370 nan 0.000 0.456 78 I N 0.906 121.611 120.570 0.225 0.000 2.353 78 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 78 I C 2.081 178.402 176.117 0.340 0.000 1.119 78 I CA 1.023 62.511 61.300 0.314 0.000 1.417 78 I CB 0.161 38.414 38.000 0.422 0.000 1.078 78 I HN -0.157 nan 8.210 nan 0.000 0.421 79 K N 0.040 120.593 120.400 0.254 0.000 2.009 79 K HA -0.269 4.050 4.320 -0.000 0.000 0.210 79 K C 2.161 178.837 176.600 0.128 0.000 1.049 79 K CA 2.085 58.455 56.287 0.138 0.000 0.929 79 K CB -0.944 31.546 32.500 -0.016 0.000 0.714 79 K HN 0.376 nan 8.250 nan 0.000 0.440 80 Y N 2.430 122.742 120.300 0.020 0.000 2.070 80 Y HA -0.263 4.287 4.550 -0.000 0.000 0.280 80 Y C 2.408 178.342 175.900 0.057 0.000 1.148 80 Y CA 1.655 59.761 58.100 0.010 0.000 1.125 80 Y CB -0.442 38.009 38.460 -0.016 0.000 0.975 80 Y HN -0.046 nan 8.280 nan 0.000 0.492 81 K N -0.751 119.574 120.400 -0.125 0.000 2.090 81 K HA -0.289 4.031 4.320 -0.000 0.000 0.218 81 K C 1.984 178.561 176.600 -0.038 0.000 1.055 81 K CA 2.731 58.942 56.287 -0.126 0.000 0.941 81 K CB -0.567 31.982 32.500 0.081 0.000 0.722 81 K HN 0.456 nan 8.250 nan 0.000 0.458 82 T N 0.132 114.747 114.554 0.101 0.000 2.737 82 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 82 T C 2.017 176.779 174.700 0.104 0.000 1.038 82 T CA 1.609 63.808 62.100 0.166 0.000 1.144 82 T CB -0.141 68.914 68.868 0.312 0.000 0.866 82 T HN 0.237 nan 8.240 nan 0.000 0.434 83 S N 0.884 116.606 115.700 0.038 0.000 2.368 83 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 83 S C 2.003 176.672 174.600 0.115 0.000 1.029 83 S CA 0.860 59.103 58.200 0.072 0.000 0.988 83 S CB -0.193 63.033 63.200 0.044 0.000 0.838 83 S HN 0.398 nan 8.310 nan 0.000 0.462 84 K N 1.249 121.615 120.400 -0.057 0.000 2.063 84 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 84 K C 1.654 178.258 176.600 0.006 0.000 1.048 84 K CA 1.159 57.382 56.287 -0.107 0.000 0.928 84 K CB -0.164 32.085 32.500 -0.419 0.000 0.713 84 K HN 0.208 nan 8.250 nan 0.000 0.442 85 N N 0.071 118.793 118.700 0.036 0.000 2.270 85 N HA -0.136 4.603 4.740 -0.000 0.000 0.181 85 N C 1.568 177.158 175.510 0.133 0.000 1.016 85 N CA 0.776 53.872 53.050 0.077 0.000 0.870 85 N CB -0.224 38.313 38.487 0.083 0.000 0.979 85 N HN 0.168 nan 8.380 nan 0.000 0.431 86 F N 1.631 121.613 119.950 0.053 0.000 2.113 86 F HA 0.031 4.558 4.527 -0.000 0.000 0.297 86 F C 2.124 177.998 175.800 0.124 0.000 1.103 86 F CA 0.891 58.938 58.000 0.079 0.000 1.248 86 F CB -0.309 38.735 39.000 0.072 0.000 0.999 86 F HN -0.132 nan 8.300 nan 0.000 0.475 87 I N 0.758 121.470 120.570 0.237 0.000 2.335 87 I HA -0.351 3.819 4.170 -0.000 0.000 0.251 87 I C 1.808 177.984 176.117 0.098 0.000 1.129 87 I CA 1.827 63.256 61.300 0.216 0.000 1.402 87 I CB -0.586 37.568 38.000 0.256 0.000 1.069 87 I HN 0.288 nan 8.210 nan 0.000 0.424 88 N N 0.314 119.039 118.700 0.041 0.000 2.354 88 N HA -0.157 4.583 4.740 -0.000 0.000 0.179 88 N C 1.862 177.351 175.510 -0.036 0.000 1.021 88 N CA 0.586 53.648 53.050 0.020 0.000 0.887 88 N CB 0.051 38.550 38.487 0.021 0.000 0.974 88 N HN 0.412 nan 8.380 nan 0.000 0.437 89 K N 0.947 121.286 120.400 -0.102 0.000 2.137 89 K HA 0.025 4.344 4.320 -0.000 0.000 0.202 89 K C 1.568 178.041 176.600 -0.211 0.000 1.052 89 K CA 0.942 57.150 56.287 -0.132 0.000 0.961 89 K CB -0.007 32.426 32.500 -0.112 0.000 0.741 89 K HN -0.040 nan 8.250 nan 0.000 0.452 90 V N 0.393 120.093 119.914 -0.356 0.000 2.500 90 V HA -0.026 4.094 4.120 -0.000 0.000 0.243 90 V C 0.401 176.235 176.094 -0.434 0.000 1.039 90 V CA 0.703 62.709 62.300 -0.491 0.000 1.053 90 V CB -0.367 30.952 31.823 -0.840 0.000 0.695 90 V HN 0.169 nan 8.190 nan 0.000 0.463 91 Y N 1.408 121.625 120.300 -0.138 0.000 2.356 91 Y HA 0.311 4.861 4.550 -0.000 0.000 0.334 91 Y C 1.442 177.322 175.900 -0.034 0.000 0.958 91 Y CA -1.008 57.056 58.100 -0.060 0.000 1.196 91 Y CB 1.062 39.506 38.460 -0.027 0.000 1.137 91 Y HN 0.094 nan 8.280 nan 0.000 0.485 92 K N 0.515 120.971 120.400 0.093 0.000 2.209 92 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 92 K C 1.658 178.308 176.600 0.083 0.000 1.048 92 K CA 1.330 57.655 56.287 0.063 0.000 0.940 92 K CB -0.139 32.379 32.500 0.031 0.000 0.729 92 K HN 0.835 nan 8.250 nan 0.000 0.451 93 G N 1.227 110.098 108.800 0.118 0.000 2.813 93 G HA2 0.265 4.225 3.960 -0.000 0.000 0.209 93 G HA3 0.265 4.225 3.960 -0.000 0.000 0.209 93 G C 0.731 175.679 174.900 0.080 0.000 1.150 93 G CA 0.227 45.380 45.100 0.088 0.000 0.785 93 G HN 0.666 nan 8.290 nan 0.000 0.535 94 G N -0.313 108.554 108.800 0.111 0.000 2.593 94 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.237 94 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.237 94 G C 0.636 175.567 174.900 0.051 0.000 1.312 94 G CA 0.152 45.316 45.100 0.106 0.000 0.896 94 G HN 0.490 nan 8.290 nan 0.000 0.574 95 F N 2.070 121.987 119.950 -0.055 0.000 2.043 95 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 95 F C 2.689 178.408 175.800 -0.135 0.000 1.118 95 F CA 3.084 61.026 58.000 -0.097 0.000 1.202 95 F CB -0.752 38.224 39.000 -0.040 0.000 0.965 95 F HN 0.518 nan 8.300 nan 0.000 0.482 96 N N -0.414 118.259 118.700 -0.045 0.000 2.137 96 N HA -0.219 4.520 4.740 -0.000 0.000 0.190 96 N C 2.080 177.472 175.510 -0.197 0.000 1.017 96 N CA 1.512 54.484 53.050 -0.130 0.000 0.859 96 N CB -0.815 37.672 38.487 -0.001 0.000 1.002 96 N HN 0.277 nan 8.380 nan 0.000 0.428 97 S N 0.028 115.627 115.700 -0.169 0.000 2.368 97 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 97 S C 1.691 176.081 174.600 -0.350 0.000 1.030 97 S CA 0.562 58.675 58.200 -0.146 0.000 0.999 97 S CB -0.345 62.846 63.200 -0.014 0.000 0.844 97 S HN 0.335 nan 8.310 nan 0.000 0.459 98 L N 1.478 122.243 121.223 -0.762 0.000 1.989 98 L HA -0.107 4.232 4.340 -0.000 0.000 0.211 98 L C 2.202 178.808 176.870 -0.440 0.000 1.071 98 L CA 1.838 56.108 54.840 -0.949 0.000 0.749 98 L CB -0.626 40.861 42.059 -0.954 0.000 0.890 98 L HN 0.238 nan 8.230 nan 0.000 0.431 99 V N 0.129 119.721 119.914 -0.537 0.000 2.332 99 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 99 V C 2.499 178.512 176.094 -0.136 0.000 1.055 99 V CA 1.824 63.900 62.300 -0.373 0.000 1.038 99 V CB -0.783 30.764 31.823 -0.459 0.000 0.651 99 V HN 0.474 nan 8.190 nan 0.000 0.450 100 L N 1.008 122.158 121.223 -0.122 0.000 2.083 100 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 100 L C 2.192 179.081 176.870 0.032 0.000 1.083 100 L CA 2.113 56.934 54.840 -0.032 0.000 0.752 100 L CB -0.921 41.122 42.059 -0.026 0.000 0.899 100 L HN 0.374 nan 8.230 nan 0.000 0.433 101 N N -0.534 118.210 118.700 0.072 0.000 2.106 101 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 101 N C 1.860 177.461 175.510 0.153 0.000 1.029 101 N CA 1.733 54.876 53.050 0.155 0.000 0.848 101 N CB -0.436 38.234 38.487 0.305 0.000 1.007 101 N HN 0.460 nan 8.380 nan 0.000 0.423 102 F N -0.098 119.829 119.950 -0.039 0.000 2.216 102 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 102 F C 2.302 178.083 175.800 -0.032 0.000 1.085 102 F CA 0.519 58.499 58.000 -0.033 0.000 1.326 102 F CB 0.014 38.978 39.000 -0.061 0.000 1.027 102 F HN -0.085 nan 8.300 nan 0.000 0.497 103 V N 0.479 120.466 119.914 0.121 0.000 2.323 103 V HA -0.259 3.861 4.120 -0.000 0.000 0.244 103 V C 2.307 178.414 176.094 0.022 0.000 1.041 103 V CA 2.115 64.447 62.300 0.053 0.000 1.025 103 V CB -0.697 31.142 31.823 0.027 0.000 0.656 103 V HN 0.418 nan 8.190 nan 0.000 0.451 104 E N -0.086 120.125 120.200 0.018 0.000 2.409 104 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 104 E C 1.121 177.712 176.600 -0.016 0.000 1.024 104 E CA 0.708 57.110 56.400 0.004 0.000 0.861 104 E CB -0.035 29.671 29.700 0.010 0.000 0.788 104 E HN 0.341 nan 8.360 nan 0.000 0.521 105 K N 1.309 121.686 120.400 -0.038 0.000 2.577 105 K HA 0.090 4.410 4.320 -0.000 0.000 0.210 105 K C -0.453 176.107 176.600 -0.067 0.000 1.048 105 K CA -0.099 56.143 56.287 -0.075 0.000 1.188 105 K CB 0.034 32.442 32.500 -0.154 0.000 0.910 105 K HN 0.204 nan 8.250 nan 0.000 0.483 106 E N 0.566 120.746 120.200 -0.033 0.000 2.216 106 E HA -0.251 4.099 4.350 -0.000 0.000 0.219 106 E C 0.226 176.812 176.600 -0.024 0.000 1.317 106 E CA 0.810 57.198 56.400 -0.020 0.000 0.716 106 E CB -0.822 28.867 29.700 -0.019 0.000 1.135 106 E HN 0.340 nan 8.360 nan 0.000 0.359 107 D N -0.642 119.742 120.400 -0.027 0.000 2.347 107 D HA 0.043 4.683 4.640 -0.000 0.000 0.213 107 D C -0.005 176.323 176.300 0.046 0.000 0.985 107 D CA 0.438 54.426 54.000 -0.019 0.000 0.879 107 D CB 0.422 41.169 40.800 -0.090 0.000 0.919 107 D HN 0.195 nan 8.370 nan 0.000 0.526 108 L N 1.138 122.390 121.223 0.049 0.000 2.313 108 L HA 0.358 4.698 4.340 -0.000 0.000 0.283 108 L C 0.280 177.165 176.870 0.025 0.000 1.013 108 L CA -0.959 53.910 54.840 0.048 0.000 0.816 108 L CB 1.792 43.884 42.059 0.056 0.000 1.236 108 L HN -0.017 nan 8.230 nan 0.000 0.419 109 S N 1.516 117.229 115.700 0.021 0.000 2.603 109 S HA 0.152 4.622 4.470 -0.000 0.000 0.268 109 S C 0.804 175.410 174.600 0.011 0.000 1.317 109 S CA -0.572 57.636 58.200 0.012 0.000 1.012 109 S CB 1.335 64.541 63.200 0.010 0.000 0.926 109 S HN 0.719 nan 8.310 nan 0.000 0.539 110 Q N 0.727 120.532 119.800 0.007 0.000 2.096 110 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 110 Q C 1.262 177.265 176.000 0.006 0.000 0.993 110 Q CA 2.146 57.953 55.803 0.006 0.000 0.862 110 Q CB -0.390 28.351 28.738 0.004 0.000 0.915 110 Q HN 0.738 nan 8.270 nan 0.000 0.416 111 D N 0.291 120.694 120.400 0.006 0.000 2.144 111 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 111 D C 1.718 178.022 176.300 0.006 0.000 0.984 111 D CA 0.914 54.917 54.000 0.005 0.000 0.834 111 D CB -0.095 40.708 40.800 0.005 0.000 0.955 111 D HN 0.296 nan 8.370 nan 0.000 0.465 112 E N 0.074 120.279 120.200 0.009 0.000 2.047 112 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 112 E C 2.374 178.979 176.600 0.010 0.000 0.987 112 E CA 0.452 56.859 56.400 0.011 0.000 0.799 112 E CB -0.099 29.611 29.700 0.018 0.000 0.752 112 E HN 0.295 nan 8.360 nan 0.000 0.449 113 I N 1.246 121.822 120.570 0.010 0.000 2.264 113 I HA -0.279 3.890 4.170 -0.000 0.000 0.248 113 I C 2.500 178.620 176.117 0.006 0.000 1.111 113 I CA 1.016 62.320 61.300 0.008 0.000 1.382 113 I CB -0.153 37.852 38.000 0.008 0.000 1.060 113 I HN 0.054 nan 8.210 nan 0.000 0.418 114 E N 1.389 121.592 120.200 0.005 0.000 2.023 114 E HA -0.263 4.086 4.350 -0.000 0.000 0.196 114 E C 2.000 178.601 176.600 0.003 0.000 1.003 114 E CA 1.828 58.230 56.400 0.004 0.000 0.809 114 E CB -0.184 29.517 29.700 0.003 0.000 0.755 114 E HN 0.442 nan 8.360 nan 0.000 0.449 115 E N -0.314 119.888 120.200 0.003 0.000 2.097 115 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 115 E C 2.283 178.884 176.600 0.002 0.000 1.000 115 E CA 1.335 57.736 56.400 0.001 0.000 0.804 115 E CB -0.226 29.475 29.700 0.001 0.000 0.740 115 E HN 0.281 nan 8.360 nan 0.000 0.454 116 L N 0.256 121.482 121.223 0.004 0.000 2.093 116 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 116 L C 2.516 179.391 176.870 0.009 0.000 1.085 116 L CA 0.977 55.821 54.840 0.007 0.000 0.755 116 L CB -0.267 41.795 42.059 0.005 0.000 0.904 116 L HN -0.010 nan 8.230 nan 0.000 0.435 117 R N 0.122 120.626 120.500 0.006 0.000 2.193 117 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 117 R C 1.843 178.145 176.300 0.004 0.000 1.110 117 R CA 1.445 57.549 56.100 0.006 0.000 0.988 117 R CB -0.390 29.912 30.300 0.005 0.000 0.871 117 R HN 0.566 nan 8.270 nan 0.000 0.458 118 N N 0.106 118.807 118.700 0.002 0.000 2.290 118 N HA -0.028 4.712 4.740 -0.000 0.000 0.179 118 N C 1.640 177.148 175.510 -0.003 0.000 1.016 118 N CA 0.637 53.686 53.050 -0.001 0.000 0.871 118 N CB 0.046 38.532 38.487 -0.002 0.000 0.987 118 N HN 0.089 nan 8.380 nan 0.000 0.431 119 I N 1.033 121.602 120.570 -0.002 0.000 2.361 119 I HA -0.230 3.939 4.170 -0.000 0.000 0.251 119 I C 1.864 177.979 176.117 -0.003 0.000 1.133 119 I CA 0.956 62.253 61.300 -0.004 0.000 1.413 119 I CB -0.172 37.827 38.000 -0.002 0.000 1.073 119 I HN 0.168 nan 8.210 nan 0.000 0.424 120 L N 0.063 121.289 121.223 0.005 0.000 2.068 120 L HA -0.097 4.243 4.340 -0.000 0.000 0.204 120 L C 1.969 178.839 176.870 0.000 0.000 1.076 120 L CA 1.028 55.872 54.840 0.007 0.000 0.753 120 L CB -0.665 41.404 42.059 0.017 0.000 0.910 120 L HN 0.274 nan 8.230 nan 0.000 0.439 121 N N 1.358 120.058 118.700 0.000 0.000 2.651 121 N HA -0.105 4.635 4.740 -0.000 0.000 0.193 121 N C 0.539 176.046 175.510 -0.005 0.000 1.149 121 N CA 0.371 53.420 53.050 -0.002 0.000 0.933 121 N CB -0.214 38.273 38.487 -0.001 0.000 0.974 121 N HN 0.464 nan 8.380 nan 0.000 0.448 122 K N 0.000 120.395 120.400 -0.009 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 122 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543