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 3i4m_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNAPDRFELF LLGEGESKLK IDPDTKAPNA VVITFEKEDH TLGNLIRAEL DATA SEQUENCE LNDRKVLFAA YKVEHPFFAR FKLRIQTTEG YDPKDALKNA CNSIINKLGA DATA SEQUENCE LKTNFETEWN LQTLAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 N N 1.453 120.130 118.700 -0.037 0.000 2.280 2 N HA 0.451 5.191 4.740 0.000 0.000 0.192 2 N C -0.256 175.213 175.510 -0.067 0.000 1.109 2 N CA 0.726 53.751 53.050 -0.041 0.000 0.855 2 N CB 0.457 38.928 38.487 -0.028 0.000 0.974 2 N HN 0.562 nan 8.380 nan 0.000 0.482 3 A N 3.046 125.820 122.820 -0.078 0.000 2.567 3 A HA 0.160 4.480 4.320 0.000 0.000 0.240 3 A C -1.282 176.233 177.584 -0.114 0.000 1.053 3 A CA -0.631 51.344 52.037 -0.104 0.000 0.755 3 A CB -0.159 18.786 19.000 -0.091 0.000 0.978 3 A HN 0.134 nan 8.150 nan 0.000 0.507 4 P HA 0.180 nan 4.420 nan 0.000 0.288 4 P C -0.788 176.386 177.300 -0.209 0.000 1.291 4 P CA -0.440 62.572 63.100 -0.146 0.000 0.766 4 P CB 0.514 32.135 31.700 -0.132 0.000 1.242 5 D N 0.278 120.495 120.400 -0.306 0.000 2.280 5 D HA 0.097 4.737 4.640 0.000 0.000 0.243 5 D C 1.511 177.436 176.300 -0.625 0.000 1.129 5 D CA -0.387 53.260 54.000 -0.589 0.000 0.848 5 D CB 0.996 41.204 40.800 -0.987 0.000 1.107 5 D HN 0.146 nan 8.370 nan 0.000 0.471 6 R N 2.578 122.798 120.500 -0.466 0.000 2.159 6 R HA -0.226 4.114 4.340 0.000 0.000 0.249 6 R C 2.057 178.314 176.300 -0.071 0.000 1.136 6 R CA 1.560 57.540 56.100 -0.199 0.000 0.951 6 R CB -0.973 29.283 30.300 -0.075 0.000 0.876 6 R HN 0.599 nan 8.270 nan 0.000 0.440 7 F N 0.704 120.660 119.950 0.011 0.000 2.333 7 F HA -0.005 4.522 4.527 0.000 0.000 0.300 7 F C 1.340 176.921 175.800 -0.364 0.000 1.083 7 F CA 0.433 58.264 58.000 -0.283 0.000 1.395 7 F CB -1.157 37.544 39.000 -0.499 0.000 1.056 7 F HN 0.027 nan 8.300 nan 0.000 0.529 8 E N 1.025 121.283 120.200 0.096 0.000 2.526 8 E HA -0.095 4.255 4.350 0.000 0.000 0.206 8 E C 1.581 178.237 176.600 0.094 0.000 1.139 8 E CA 0.291 56.750 56.400 0.098 0.000 0.913 8 E CB -0.421 29.264 29.700 -0.024 0.000 0.868 8 E HN 0.591 nan 8.360 nan 0.000 0.564 9 L N -0.801 120.557 121.223 0.226 0.000 2.585 9 L HA 0.110 4.450 4.340 0.000 0.000 0.226 9 L C 1.323 178.478 176.870 0.474 0.000 1.113 9 L CA 0.280 55.325 54.840 0.341 0.000 0.876 9 L CB 0.021 42.309 42.059 0.383 0.000 1.072 9 L HN 0.238 nan 8.230 nan 0.000 0.468 10 F N -3.135 116.876 119.950 0.103 0.000 3.021 10 F HA 0.349 4.877 4.527 0.000 0.000 0.376 10 F C 0.027 175.860 175.800 0.056 0.000 1.075 10 F CA -0.657 57.391 58.000 0.080 0.000 1.073 10 F CB 0.453 39.498 39.000 0.076 0.000 1.243 10 F HN -0.330 nan 8.300 nan 0.000 0.540 11 L N 4.162 125.252 121.223 -0.223 0.000 2.276 11 L HA 0.414 4.754 4.340 0.000 0.000 0.286 11 L C -0.612 176.191 176.870 -0.112 0.000 1.024 11 L CA -0.679 54.027 54.840 -0.224 0.000 0.826 11 L CB 1.306 43.106 42.059 -0.431 0.000 1.211 11 L HN 0.142 nan 8.230 nan 0.000 0.422 12 L N 3.779 124.960 121.223 -0.071 0.000 2.515 12 L HA 0.303 4.643 4.340 0.000 0.000 0.281 12 L C 1.194 178.019 176.870 -0.074 0.000 1.131 12 L CA 0.333 55.140 54.840 -0.055 0.000 0.905 12 L CB 0.030 42.065 42.059 -0.040 0.000 1.246 12 L HN 0.657 nan 8.230 nan 0.000 0.463 13 G N 1.932 110.690 108.800 -0.070 0.000 2.370 13 G HA2 0.340 4.300 3.960 0.000 0.000 0.272 13 G HA3 0.340 4.300 3.960 0.000 0.000 0.272 13 G C -0.177 174.688 174.900 -0.057 0.000 1.208 13 G CA -0.403 44.654 45.100 -0.071 0.000 0.856 13 G HN 0.723 nan 8.290 nan 0.000 0.500 14 E N 0.474 120.639 120.200 -0.058 0.000 2.708 14 E HA -0.143 4.207 4.350 0.000 0.000 0.150 14 E C 0.959 177.533 176.600 -0.043 0.000 1.853 14 E CA 0.551 56.923 56.400 -0.047 0.000 0.643 14 E CB -1.222 28.455 29.700 -0.040 0.000 1.078 14 E HN 1.713 nan 8.360 nan 0.000 0.345 15 G N 2.687 111.461 108.800 -0.043 0.000 2.415 15 G HA2 -0.251 3.709 3.960 0.000 0.000 0.189 15 G HA3 -0.251 3.709 3.960 0.000 0.000 0.189 15 G C -0.184 174.691 174.900 -0.041 0.000 0.317 15 G CA 0.786 45.862 45.100 -0.040 0.000 0.991 15 G HN 0.507 nan 8.290 nan 0.000 0.415 16 E N 1.477 121.650 120.200 -0.045 0.000 2.829 16 E HA 0.207 4.557 4.350 0.000 0.000 0.350 16 E C -0.013 176.555 176.600 -0.053 0.000 1.119 16 E CA -0.454 55.918 56.400 -0.047 0.000 0.764 16 E CB 0.900 30.573 29.700 -0.046 0.000 1.576 16 E HN 0.549 nan 8.360 nan 0.000 0.379 17 S N 2.213 117.878 115.700 -0.059 0.000 2.563 17 S HA -0.039 4.431 4.470 0.000 0.000 0.294 17 S C 1.540 176.083 174.600 -0.095 0.000 1.279 17 S CA 0.016 58.173 58.200 -0.072 0.000 1.069 17 S CB 0.417 63.571 63.200 -0.077 0.000 0.828 17 S HN 0.342 nan 8.310 nan 0.000 0.497 18 K N 3.308 123.650 120.400 -0.096 0.000 2.001 18 K HA -0.132 4.188 4.320 0.000 0.000 0.223 18 K C 0.917 177.376 176.600 -0.235 0.000 1.055 18 K CA 1.534 57.748 56.287 -0.122 0.000 0.965 18 K CB -0.614 31.824 32.500 -0.103 0.000 0.730 18 K HN 0.636 nan 8.250 nan 0.000 0.449 19 L N 0.289 121.336 121.223 -0.292 0.000 2.468 19 L HA 0.214 4.554 4.340 0.000 0.000 0.254 19 L C 0.342 177.063 176.870 -0.248 0.000 1.171 19 L CA -0.307 54.287 54.840 -0.409 0.000 0.809 19 L CB 0.405 42.224 42.059 -0.400 0.000 1.155 19 L HN 0.161 nan 8.230 nan 0.000 0.473 20 K N 1.806 122.067 120.400 -0.231 0.000 2.577 20 K HA 0.381 4.701 4.320 0.000 0.000 0.267 20 K C -1.979 174.558 176.600 -0.106 0.000 0.979 20 K CA -0.386 55.822 56.287 -0.131 0.000 0.942 20 K CB 1.123 33.561 32.500 -0.103 0.000 1.343 20 K HN 0.529 nan 8.250 nan 0.000 0.436 21 I N 2.714 123.242 120.570 -0.070 0.000 2.439 21 I HA 0.386 4.556 4.170 0.000 0.000 0.285 21 I C -0.851 175.256 176.117 -0.017 0.000 1.021 21 I CA -0.895 60.382 61.300 -0.038 0.000 1.091 21 I CB 1.791 39.769 38.000 -0.037 0.000 1.242 21 I HN 0.355 nan 8.210 nan 0.000 0.439 22 D N 7.975 128.373 120.400 -0.002 0.000 2.278 22 D HA 0.296 4.936 4.640 0.000 0.000 0.245 22 D C -2.499 173.808 176.300 0.011 0.000 1.052 22 D CA -1.171 52.830 54.000 0.003 0.000 0.834 22 D CB 2.527 43.330 40.800 0.005 0.000 1.194 22 D HN 0.304 nan 8.370 nan 0.000 0.481 23 P HA -0.000 nan 4.420 nan 0.000 0.269 23 P C -0.052 177.253 177.300 0.008 0.000 1.263 23 P CA -0.212 62.894 63.100 0.009 0.000 0.813 23 P CB 0.739 32.442 31.700 0.005 0.000 0.868 24 D N 3.427 123.835 120.400 0.012 0.000 2.493 24 D HA -0.019 4.621 4.640 0.000 0.000 0.240 24 D C 0.859 177.155 176.300 -0.006 0.000 1.142 24 D CA 0.552 54.553 54.000 0.002 0.000 0.872 24 D CB 0.933 41.731 40.800 -0.003 0.000 1.173 24 D HN 0.303 nan 8.370 nan 0.000 0.467 25 T N 1.428 115.976 114.554 -0.010 0.000 3.014 25 T HA 0.014 4.364 4.350 0.000 0.000 0.250 25 T C 1.663 176.351 174.700 -0.019 0.000 1.060 25 T CA -0.242 61.851 62.100 -0.011 0.000 1.040 25 T CB 0.363 69.227 68.868 -0.008 0.000 0.971 25 T HN 0.292 nan 8.240 nan 0.000 0.497 26 K N 2.348 122.731 120.400 -0.028 0.000 2.089 26 K HA 0.066 4.386 4.320 0.000 0.000 0.210 26 K C 1.051 177.626 176.600 -0.042 0.000 1.048 26 K CA 1.275 57.539 56.287 -0.039 0.000 0.926 26 K CB -0.431 32.035 32.500 -0.057 0.000 0.714 26 K HN 0.584 nan 8.250 nan 0.000 0.448 27 A N 1.473 124.266 122.820 -0.045 0.000 2.475 27 A HA 0.463 4.783 4.320 0.000 0.000 0.301 27 A C -2.638 174.934 177.584 -0.021 0.000 1.059 27 A CA -1.599 50.414 52.037 -0.039 0.000 0.710 27 A CB 1.474 20.437 19.000 -0.062 0.000 1.288 27 A HN -0.120 nan 8.150 nan 0.000 0.408 28 P HA -0.030 nan 4.420 nan 0.000 0.266 28 P C -0.135 177.169 177.300 0.006 0.000 1.195 28 P CA 0.214 63.315 63.100 0.000 0.000 0.768 28 P CB 0.347 32.050 31.700 0.005 0.000 0.838 29 N N 1.180 119.885 118.700 0.008 0.000 2.560 29 N HA -0.185 4.555 4.740 0.000 0.000 0.296 29 N C -1.282 174.234 175.510 0.011 0.000 1.257 29 N CA 1.311 54.368 53.050 0.010 0.000 0.717 29 N CB -1.141 37.355 38.487 0.016 0.000 0.951 29 N HN 0.752 nan 8.380 nan 0.000 0.542 30 A N 1.386 124.214 122.820 0.013 0.000 2.585 30 A HA 0.607 4.927 4.320 0.000 0.000 0.299 30 A C -0.958 176.645 177.584 0.032 0.000 1.047 30 A CA -0.275 51.781 52.037 0.031 0.000 0.723 30 A CB 1.410 20.429 19.000 0.032 0.000 1.275 30 A HN 0.328 nan 8.150 nan 0.000 0.408 31 V N 0.305 120.250 119.914 0.053 0.000 3.158 31 V HA 0.809 4.929 4.120 0.000 0.000 0.311 31 V C -0.663 175.483 176.094 0.086 0.000 1.181 31 V CA -0.792 61.540 62.300 0.052 0.000 1.054 31 V CB 2.217 34.062 31.823 0.036 0.000 1.085 31 V HN 0.977 nan 8.190 nan 0.000 0.446 32 V N 2.390 122.349 119.914 0.075 0.000 2.419 32 V HA 0.475 4.595 4.120 0.000 0.000 0.287 32 V C -0.549 175.598 176.094 0.087 0.000 1.017 32 V CA -0.171 62.191 62.300 0.103 0.000 0.844 32 V CB 1.356 33.231 31.823 0.087 0.000 1.011 32 V HN 0.621 nan 8.190 nan 0.000 0.429 33 I N 3.436 124.087 120.570 0.135 0.000 2.365 33 I HA 0.365 4.535 4.170 0.000 0.000 0.291 33 I C 0.462 176.649 176.117 0.117 0.000 1.004 33 I CA -0.048 61.300 61.300 0.079 0.000 1.311 33 I CB 1.509 39.571 38.000 0.104 0.000 1.401 33 I HN 0.409 nan 8.210 nan 0.000 0.491 34 T N 6.651 121.188 114.554 -0.028 0.000 2.753 34 T HA 0.393 4.743 4.350 0.000 0.000 0.297 34 T C -0.369 174.236 174.700 -0.159 0.000 0.981 34 T CA -0.230 61.852 62.100 -0.029 0.000 0.956 34 T CB -0.092 68.757 68.868 -0.032 0.000 0.936 34 T HN 0.111 nan 8.240 nan 0.000 0.463 35 F N 3.374 123.037 119.950 -0.479 0.000 2.404 35 F HA 0.297 4.824 4.527 0.000 0.000 0.359 35 F C 1.116 176.712 175.800 -0.339 0.000 1.134 35 F CA -0.962 56.719 58.000 -0.531 0.000 1.160 35 F CB 0.491 38.803 39.000 -1.147 0.000 1.186 35 F HN 0.340 nan 8.300 nan 0.000 0.526 36 E N 3.664 123.823 120.200 -0.068 0.000 2.343 36 E HA 0.132 4.483 4.350 0.000 0.000 0.269 36 E C 0.139 176.766 176.600 0.045 0.000 1.047 36 E CA -0.419 55.973 56.400 -0.014 0.000 0.874 36 E CB 0.732 30.411 29.700 -0.035 0.000 1.033 36 E HN 0.281 nan 8.360 nan 0.000 0.409 37 K N 1.883 122.326 120.400 0.073 0.000 3.730 37 K HA -0.204 4.116 4.320 0.000 0.000 0.276 37 K C -0.084 176.623 176.600 0.179 0.000 0.904 37 K CA 0.912 57.274 56.287 0.125 0.000 0.741 37 K CB -0.956 31.608 32.500 0.106 0.000 1.542 37 K HN 0.484 nan 8.250 nan 0.000 0.446 38 E N -0.042 120.285 120.200 0.212 0.000 2.394 38 E HA 0.462 4.812 4.350 0.000 0.000 0.266 38 E C -0.316 176.467 176.600 0.306 0.000 1.065 38 E CA -0.299 56.276 56.400 0.291 0.000 0.885 38 E CB 1.586 31.534 29.700 0.413 0.000 1.659 38 E HN 0.363 nan 8.360 nan 0.000 0.462 39 D N -1.677 118.889 120.400 0.277 0.000 3.213 39 D HA 0.076 4.716 4.640 0.000 0.000 0.357 39 D C 0.767 176.881 176.300 -0.309 0.000 1.446 39 D CA -0.328 53.652 54.000 -0.033 0.000 0.893 39 D CB -0.043 40.740 40.800 -0.028 0.000 1.466 39 D HN 0.375 nan 8.370 nan 0.000 0.541 40 H N 0.118 119.069 119.070 -0.199 0.000 2.353 40 H HA -0.107 4.449 4.556 0.000 0.000 0.298 40 H C 1.671 176.941 175.328 -0.097 0.000 1.103 40 H CA 2.313 58.273 56.048 -0.146 0.000 1.293 40 H CB -0.622 29.108 29.762 -0.053 0.000 1.372 40 H HN 0.452 nan 8.280 nan 0.000 0.501 41 T N 1.436 116.032 114.554 0.071 0.000 2.564 41 T HA -0.226 4.124 4.350 0.000 0.000 0.264 41 T C 2.258 176.966 174.700 0.014 0.000 1.100 41 T CA 1.979 64.101 62.100 0.036 0.000 1.171 41 T CB -0.549 68.341 68.868 0.036 0.000 0.863 41 T HN 0.238 nan 8.240 nan 0.000 0.430 42 L N -0.473 120.763 121.223 0.021 0.000 2.084 42 L HA 0.184 4.524 4.340 0.000 0.000 0.202 42 L C 2.621 179.454 176.870 -0.062 0.000 1.074 42 L CA 1.395 56.262 54.840 0.046 0.000 0.757 42 L CB -1.060 41.109 42.059 0.184 0.000 0.918 42 L HN 0.419 nan 8.230 nan 0.000 0.444 43 G N 0.329 108.925 108.800 -0.340 0.000 2.777 43 G HA2 -0.485 3.475 3.960 0.000 0.000 0.217 43 G HA3 -0.485 3.475 3.960 0.000 0.000 0.217 43 G C 1.216 175.995 174.900 -0.202 0.000 1.295 43 G CA 1.282 46.026 45.100 -0.592 0.000 0.800 43 G HN 0.522 nan 8.290 nan 0.000 0.637 44 N N 0.165 118.815 118.700 -0.083 0.000 2.111 44 N HA -0.180 4.560 4.740 0.000 0.000 0.197 44 N C 2.090 177.428 175.510 -0.287 0.000 1.011 44 N CA 1.879 54.683 53.050 -0.410 0.000 0.880 44 N CB -0.420 37.971 38.487 -0.160 0.000 1.031 44 N HN 0.276 nan 8.380 nan 0.000 0.444 45 L N 0.478 121.609 121.223 -0.154 0.000 2.017 45 L HA 0.068 4.408 4.340 0.000 0.000 0.208 45 L C 1.990 178.805 176.870 -0.092 0.000 1.073 45 L CA 1.507 56.286 54.840 -0.101 0.000 0.745 45 L CB -0.541 41.488 42.059 -0.050 0.000 0.894 45 L HN 0.327 nan 8.230 nan 0.000 0.432 46 I N -1.073 119.451 120.570 -0.077 0.000 2.830 46 I HA -0.161 4.010 4.170 0.000 0.000 0.263 46 I C 2.422 178.490 176.117 -0.081 0.000 1.230 46 I CA 0.248 61.529 61.300 -0.032 0.000 1.480 46 I CB -0.385 37.634 38.000 0.033 0.000 1.095 46 I HN 0.294 nan 8.210 nan 0.000 0.455 47 R N 1.482 121.868 120.500 -0.190 0.000 2.052 47 R HA 0.012 4.352 4.340 0.000 0.000 0.226 47 R C 2.293 178.471 176.300 -0.202 0.000 1.145 47 R CA 1.614 57.561 56.100 -0.255 0.000 0.952 47 R CB -0.749 29.239 30.300 -0.520 0.000 0.847 47 R HN 0.268 nan 8.270 nan 0.000 0.431 48 A N 1.950 124.649 122.820 -0.201 0.000 1.848 48 A HA -0.227 4.094 4.320 0.000 0.000 0.217 48 A C 2.012 179.538 177.584 -0.097 0.000 1.220 48 A CA 1.951 53.901 52.037 -0.145 0.000 0.645 48 A CB -0.855 18.070 19.000 -0.125 0.000 0.842 48 A HN 0.371 nan 8.150 nan 0.000 0.451 49 E N -0.377 119.782 120.200 -0.069 0.000 2.108 49 E HA -0.227 4.123 4.350 0.000 0.000 0.203 49 E C 2.003 178.586 176.600 -0.027 0.000 1.022 49 E CA 1.272 57.650 56.400 -0.035 0.000 0.823 49 E CB -0.606 29.085 29.700 -0.015 0.000 0.744 49 E HN 0.621 nan 8.360 nan 0.000 0.456 50 L N 0.244 121.446 121.223 -0.035 0.000 2.187 50 L HA -0.175 4.165 4.340 0.000 0.000 0.213 50 L C 1.913 178.755 176.870 -0.048 0.000 1.100 50 L CA 0.516 55.340 54.840 -0.027 0.000 0.765 50 L CB -0.055 41.983 42.059 -0.035 0.000 0.904 50 L HN 0.128 nan 8.230 nan 0.000 0.437 51 L N -0.002 121.175 121.223 -0.077 0.000 2.660 51 L HA 0.024 4.364 4.340 0.000 0.000 0.238 51 L C 1.332 178.172 176.870 -0.050 0.000 1.161 51 L CA 0.795 55.583 54.840 -0.087 0.000 0.937 51 L CB -0.893 41.091 42.059 -0.126 0.000 1.122 51 L HN 0.242 nan 8.230 nan 0.000 0.435 52 N N -1.487 117.198 118.700 -0.025 0.000 2.516 52 N HA 0.001 4.741 4.740 0.000 0.000 0.197 52 N C 0.161 175.681 175.510 0.016 0.000 1.064 52 N CA -0.003 53.042 53.050 -0.008 0.000 0.866 52 N CB 0.193 38.676 38.487 -0.006 0.000 1.255 52 N HN 0.263 nan 8.380 nan 0.000 0.447 53 D N 2.682 123.103 120.400 0.035 0.000 2.433 53 D HA -0.067 4.573 4.640 0.000 0.000 0.274 53 D C 0.959 177.308 176.300 0.082 0.000 1.344 53 D CA 0.073 54.122 54.000 0.082 0.000 0.989 53 D CB 0.530 41.407 40.800 0.128 0.000 1.116 53 D HN -0.073 nan 8.370 nan 0.000 0.533 54 R N 3.002 123.542 120.500 0.067 0.000 2.261 54 R HA -0.131 4.209 4.340 0.000 0.000 0.236 54 R C 1.258 177.613 176.300 0.091 0.000 1.141 54 R CA 0.687 56.822 56.100 0.059 0.000 1.001 54 R CB -0.030 30.294 30.300 0.040 0.000 0.866 54 R HN 0.475 nan 8.270 nan 0.000 0.468 55 K N 0.560 121.058 120.400 0.162 0.000 2.437 55 K HA 0.128 4.448 4.320 0.000 0.000 0.198 55 K C -0.330 176.395 176.600 0.208 0.000 1.024 55 K CA 0.018 56.461 56.287 0.258 0.000 1.148 55 K CB 0.659 33.432 32.500 0.455 0.000 0.860 55 K HN -0.132 nan 8.250 nan 0.000 0.515 56 V N 2.358 122.334 119.914 0.103 0.000 2.311 56 V HA 0.110 4.230 4.120 0.000 0.000 0.275 56 V C 1.237 177.350 176.094 0.031 0.000 1.022 56 V CA -0.188 62.123 62.300 0.019 0.000 0.830 56 V CB 1.231 33.047 31.823 -0.011 0.000 1.012 56 V HN 0.238 nan 8.190 nan 0.000 0.452 57 L N 4.311 125.565 121.223 0.052 0.000 2.027 57 L HA 0.099 4.439 4.340 0.000 0.000 0.206 57 L C 0.569 177.525 176.870 0.144 0.000 1.074 57 L CA 1.781 56.675 54.840 0.090 0.000 0.745 57 L CB -0.026 42.091 42.059 0.096 0.000 0.898 57 L HN 0.534 nan 8.230 nan 0.000 0.433 58 F N -0.576 119.371 119.950 -0.004 0.000 2.588 58 F HA 0.682 5.209 4.527 0.000 0.000 0.310 58 F C -0.998 174.802 175.800 0.001 0.000 1.082 58 F CA -0.877 57.123 58.000 0.001 0.000 0.929 58 F CB 1.718 40.722 39.000 0.007 0.000 1.254 58 F HN -0.239 nan 8.300 nan 0.000 0.455 59 A N 3.836 125.938 122.820 -1.197 0.000 2.511 59 A HA 0.849 5.169 4.320 0.000 0.000 0.292 59 A C -1.790 175.293 177.584 -0.835 0.000 1.045 59 A CA 0.160 51.766 52.037 -0.720 0.000 0.870 59 A CB 0.512 19.317 19.000 -0.326 0.000 1.361 59 A HN 1.884 nan 8.150 nan 0.000 0.396 60 A N 1.790 124.317 122.820 -0.489 0.000 2.586 60 A HA 0.954 5.274 4.320 0.000 0.000 0.290 60 A C -1.023 176.649 177.584 0.147 0.000 1.086 60 A CA -0.091 51.832 52.037 -0.190 0.000 0.665 60 A CB 0.740 19.700 19.000 -0.067 0.000 1.279 60 A HN 2.160 nan 8.150 nan 0.000 0.423 61 Y N -0.559 119.758 120.300 0.029 0.000 2.818 61 Y HA 0.872 5.422 4.550 0.000 0.000 0.322 61 Y C -1.112 174.839 175.900 0.085 0.000 1.323 61 Y CA -1.072 57.078 58.100 0.084 0.000 1.090 61 Y CB 1.615 40.081 38.460 0.010 0.000 1.328 61 Y HN 0.966 nan 8.280 nan 0.000 0.482 62 K N 0.425 120.793 120.400 -0.053 0.000 2.622 62 K HA 0.427 4.747 4.320 0.000 0.000 0.263 62 K C -1.970 174.523 176.600 -0.179 0.000 0.947 62 K CA -0.872 55.316 56.287 -0.165 0.000 0.885 62 K CB 1.696 34.232 32.500 0.060 0.000 1.362 62 K HN 0.785 nan 8.250 nan 0.000 0.413 63 V N 0.486 120.252 119.914 -0.248 0.000 2.408 63 V HA 0.222 4.342 4.120 0.000 0.000 0.267 63 V C 1.205 177.281 176.094 -0.031 0.000 1.047 63 V CA -0.276 61.939 62.300 -0.142 0.000 0.937 63 V CB 1.113 32.786 31.823 -0.250 0.000 0.999 63 V HN 0.877 nan 8.190 nan 0.000 0.472 64 E N 2.847 123.068 120.200 0.034 0.000 2.086 64 E HA -0.199 4.151 4.350 0.000 0.000 0.200 64 E C 0.558 177.185 176.600 0.046 0.000 1.012 64 E CA 2.489 58.915 56.400 0.045 0.000 0.812 64 E CB -0.074 29.671 29.700 0.074 0.000 0.743 64 E HN 1.077 nan 8.360 nan 0.000 0.453 65 H N -2.055 116.960 119.070 -0.092 0.000 3.155 65 H HA 0.073 4.629 4.556 0.000 0.000 0.328 65 H C -2.192 173.088 175.328 -0.081 0.000 1.059 65 H CA -0.847 55.095 56.048 -0.177 0.000 1.378 65 H CB 1.760 31.300 29.762 -0.370 0.000 1.998 65 H HN -0.234 nan 8.280 nan 0.000 0.480 66 P HA -0.294 nan 4.420 nan 0.000 0.222 66 P C 1.245 178.757 177.300 0.353 0.000 1.154 66 P CA 1.658 64.728 63.100 -0.049 0.000 0.874 66 P CB -0.072 31.516 31.700 -0.187 0.000 0.787 67 F N -1.713 118.447 119.950 0.350 0.000 2.365 67 F HA -0.008 4.519 4.527 0.000 0.000 0.300 67 F C 1.383 177.646 175.800 0.771 0.000 1.090 67 F CA -0.030 58.265 58.000 0.493 0.000 1.408 67 F CB -0.209 39.057 39.000 0.443 0.000 1.060 67 F HN -0.175 nan 8.300 nan 0.000 0.534 68 F N 0.228 120.396 119.950 0.363 0.000 2.449 68 F HA 0.482 5.010 4.527 0.000 0.000 0.342 68 F C 0.287 176.172 175.800 0.143 0.000 1.127 68 F CA -1.436 56.686 58.000 0.202 0.000 0.975 68 F CB 1.169 40.265 39.000 0.160 0.000 1.146 68 F HN -0.340 nan 8.300 nan 0.000 0.444 69 A N 6.021 128.996 122.820 0.258 0.000 2.655 69 A HA 0.502 4.822 4.320 0.000 0.000 0.297 69 A C 0.024 177.715 177.584 0.178 0.000 1.461 69 A CA -0.053 52.098 52.037 0.191 0.000 1.146 69 A CB -0.537 18.564 19.000 0.169 0.000 1.108 69 A HN 0.973 nan 8.150 nan 0.000 0.550 70 R N 0.609 121.226 120.500 0.194 0.000 2.829 70 R HA 0.700 5.040 4.340 0.000 0.000 0.283 70 R C -1.212 175.214 176.300 0.211 0.000 1.013 70 R CA -0.826 55.368 56.100 0.157 0.000 0.848 70 R CB 0.671 31.049 30.300 0.130 0.000 1.291 70 R HN 1.038 nan 8.270 nan 0.000 0.496 71 F N -1.696 118.258 119.950 0.007 0.000 2.708 71 F HA 0.548 5.075 4.527 0.000 0.000 0.309 71 F C -1.773 174.047 175.800 0.033 0.000 1.120 71 F CA -1.184 56.756 58.000 -0.100 0.000 0.978 71 F CB 1.717 40.498 39.000 -0.365 0.000 1.283 71 F HN 0.459 nan 8.300 nan 0.000 0.439 72 K N 2.659 123.162 120.400 0.172 0.000 2.156 72 K HA 0.665 4.985 4.320 0.000 0.000 0.271 72 K C -1.619 175.166 176.600 0.308 0.000 0.995 72 K CA -1.016 55.377 56.287 0.177 0.000 0.890 72 K CB 2.174 34.757 32.500 0.138 0.000 1.073 72 K HN 0.689 nan 8.250 nan 0.000 0.454 73 L N 3.268 124.692 121.223 0.335 0.000 2.325 73 L HA 0.376 4.716 4.340 0.000 0.000 0.281 73 L C -0.790 176.256 176.870 0.294 0.000 1.004 73 L CA -0.324 54.733 54.840 0.363 0.000 0.823 73 L CB 1.312 43.605 42.059 0.389 0.000 1.236 73 L HN 0.534 nan 8.230 nan 0.000 0.415 74 R N 5.926 126.605 120.500 0.298 0.000 2.295 74 R HA 0.714 5.054 4.340 0.000 0.000 0.324 74 R C -1.522 174.980 176.300 0.337 0.000 0.968 74 R CA -0.462 55.828 56.100 0.316 0.000 0.837 74 R CB 0.688 31.220 30.300 0.385 0.000 1.133 74 R HN 0.766 nan 8.270 nan 0.000 0.450 75 I N 3.401 124.115 120.570 0.239 0.000 2.466 75 I HA 0.301 4.472 4.170 0.000 0.000 0.289 75 I C -0.539 175.664 176.117 0.142 0.000 1.026 75 I CA -0.756 60.644 61.300 0.168 0.000 1.078 75 I CB 2.137 40.180 38.000 0.073 0.000 1.249 75 I HN 0.536 nan 8.210 nan 0.000 0.429 76 Q N 4.361 124.262 119.800 0.168 0.000 2.345 76 Q HA 0.742 5.082 4.340 0.000 0.000 0.268 76 Q C -1.072 174.945 176.000 0.028 0.000 1.054 76 Q CA -0.568 55.299 55.803 0.106 0.000 0.835 76 Q CB 2.487 31.326 28.738 0.168 0.000 1.339 76 Q HN 0.809 nan 8.270 nan 0.000 0.447 77 T N -1.167 113.375 114.554 -0.020 0.000 2.883 77 T HA 0.370 4.720 4.350 0.000 0.000 0.301 77 T C -0.424 174.289 174.700 0.021 0.000 1.158 77 T CA -0.793 61.267 62.100 -0.065 0.000 1.007 77 T CB 1.440 70.121 68.868 -0.311 0.000 1.186 77 T HN 0.450 nan 8.240 nan 0.000 0.499 78 T N 2.548 117.158 114.554 0.094 0.000 2.822 78 T HA 0.081 4.432 4.350 0.000 0.000 0.288 78 T C 0.581 175.361 174.700 0.134 0.000 0.991 78 T CA 0.286 62.462 62.100 0.128 0.000 1.176 78 T CB -0.114 68.861 68.868 0.178 0.000 0.951 78 T HN 0.766 nan 8.240 nan 0.000 0.526 79 E N 1.895 122.147 120.200 0.087 0.000 2.521 79 E HA 0.077 4.427 4.350 0.000 0.000 0.270 79 E C 1.480 178.144 176.600 0.106 0.000 1.082 79 E CA 0.978 57.425 56.400 0.078 0.000 0.997 79 E CB -0.136 29.596 29.700 0.054 0.000 0.990 79 E HN 0.891 nan 8.360 nan 0.000 0.458 80 G N 2.566 111.424 108.800 0.096 0.000 2.245 80 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 80 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 80 G C -0.179 174.819 174.900 0.165 0.000 0.985 80 G CA 0.625 45.785 45.100 0.099 0.000 0.625 80 G HN 0.658 nan 8.290 nan 0.000 0.536 81 Y N 1.665 121.978 120.300 0.021 0.000 2.356 81 Y HA 0.499 5.049 4.550 0.000 0.000 0.334 81 Y C -0.512 175.404 175.900 0.027 0.000 0.958 81 Y CA -1.237 56.876 58.100 0.023 0.000 1.196 81 Y CB 1.095 39.569 38.460 0.024 0.000 1.137 81 Y HN 0.120 nan 8.280 nan 0.000 0.485 82 D N 9.475 130.023 120.400 0.246 0.000 2.371 82 D HA 0.050 4.690 4.640 0.000 0.000 0.256 82 D C -1.571 174.647 176.300 -0.138 0.000 1.193 82 D CA -1.882 52.142 54.000 0.041 0.000 0.881 82 D CB 1.856 42.700 40.800 0.072 0.000 1.143 82 D HN 0.401 nan 8.370 nan 0.000 0.473 83 P HA -0.230 nan 4.420 nan 0.000 0.217 83 P C 1.048 178.275 177.300 -0.121 0.000 1.151 83 P CA 1.296 64.246 63.100 -0.249 0.000 0.849 83 P CB 0.399 32.029 31.700 -0.117 0.000 0.787 84 K N -0.158 120.218 120.400 -0.041 0.000 2.034 84 K HA -0.195 4.125 4.320 0.000 0.000 0.214 84 K C 1.930 178.550 176.600 0.033 0.000 1.051 84 K CA 1.938 58.229 56.287 0.006 0.000 0.931 84 K CB -0.710 31.799 32.500 0.015 0.000 0.715 84 K HN 0.213 nan 8.250 nan 0.000 0.446 85 D N 0.619 121.062 120.400 0.071 0.000 2.092 85 D HA -0.168 4.472 4.640 0.000 0.000 0.193 85 D C 1.949 178.349 176.300 0.168 0.000 0.994 85 D CA 1.474 55.566 54.000 0.154 0.000 0.828 85 D CB -0.277 40.693 40.800 0.283 0.000 0.963 85 D HN 0.250 nan 8.370 nan 0.000 0.450 86 A N 0.964 123.847 122.820 0.106 0.000 1.997 86 A HA -0.198 4.122 4.320 0.000 0.000 0.221 86 A C 2.152 179.779 177.584 0.073 0.000 1.172 86 A CA 1.174 53.267 52.037 0.093 0.000 0.645 86 A CB -0.586 18.287 19.000 -0.212 0.000 0.813 86 A HN 0.247 nan 8.150 nan 0.000 0.454 87 L N -0.586 120.670 121.223 0.055 0.000 2.072 87 L HA -0.029 4.311 4.340 0.000 0.000 0.205 87 L C 2.133 179.057 176.870 0.091 0.000 1.079 87 L CA 2.051 56.941 54.840 0.083 0.000 0.752 87 L CB -0.616 41.502 42.059 0.099 0.000 0.906 87 L HN 0.302 nan 8.230 nan 0.000 0.436 88 K N -0.218 120.232 120.400 0.084 0.000 2.009 88 K HA -0.176 4.144 4.320 0.000 0.000 0.210 88 K C 1.940 178.587 176.600 0.077 0.000 1.049 88 K CA 1.692 58.025 56.287 0.076 0.000 0.929 88 K CB -0.331 32.212 32.500 0.070 0.000 0.714 88 K HN 0.457 nan 8.250 nan 0.000 0.440 89 N N 0.946 119.701 118.700 0.091 0.000 2.004 89 N HA -0.195 4.545 4.740 0.000 0.000 0.196 89 N C 1.902 177.454 175.510 0.069 0.000 1.064 89 N CA 1.585 54.685 53.050 0.082 0.000 0.855 89 N CB -0.606 37.947 38.487 0.109 0.000 1.056 89 N HN 0.180 nan 8.380 nan 0.000 0.423 90 A N 0.776 123.640 122.820 0.074 0.000 2.104 90 A HA -0.219 4.101 4.320 0.000 0.000 0.223 90 A C 2.698 180.314 177.584 0.053 0.000 1.164 90 A CA 1.500 53.570 52.037 0.054 0.000 0.659 90 A CB -1.094 17.934 19.000 0.047 0.000 0.808 90 A HN 0.510 nan 8.150 nan 0.000 0.465 91 C N -0.864 118.476 119.300 0.067 0.000 2.675 91 C HA -0.047 4.413 4.460 0.000 0.000 0.285 91 C C 2.679 177.702 174.990 0.055 0.000 1.282 91 C CA 1.004 60.065 59.018 0.071 0.000 1.708 91 C CB -1.278 26.513 27.740 0.086 0.000 2.134 91 C HN 0.705 nan 8.230 nan 0.000 0.494 92 N N 0.709 119.440 118.700 0.051 0.000 2.091 92 N HA -0.174 4.566 4.740 0.000 0.000 0.193 92 N C 1.889 177.419 175.510 0.034 0.000 1.021 92 N CA 1.798 54.872 53.050 0.041 0.000 0.862 92 N CB -0.693 37.816 38.487 0.038 0.000 1.018 92 N HN 0.553 nan 8.380 nan 0.000 0.429 93 S N 1.079 116.800 115.700 0.035 0.000 2.389 93 S HA -0.154 4.316 4.470 0.000 0.000 0.231 93 S C 2.046 176.659 174.600 0.023 0.000 1.052 93 S CA 0.998 59.215 58.200 0.028 0.000 1.053 93 S CB -0.257 62.960 63.200 0.028 0.000 0.886 93 S HN 0.262 nan 8.310 nan 0.000 0.456 94 I N 1.161 121.746 120.570 0.025 0.000 2.142 94 I HA -0.193 3.977 4.170 0.000 0.000 0.240 94 I C 2.257 178.386 176.117 0.020 0.000 1.078 94 I CA 1.607 62.919 61.300 0.020 0.000 1.343 94 I CB -0.537 37.477 38.000 0.024 0.000 1.046 94 I HN 0.372 nan 8.210 nan 0.000 0.405 95 I N 0.787 121.373 120.570 0.026 0.000 2.118 95 I HA -0.344 3.826 4.170 0.000 0.000 0.241 95 I C 2.305 178.435 176.117 0.020 0.000 1.070 95 I CA 1.471 62.785 61.300 0.024 0.000 1.327 95 I CB -0.895 37.121 38.000 0.027 0.000 1.034 95 I HN 0.318 nan 8.210 nan 0.000 0.405 96 N N 1.497 120.210 118.700 0.021 0.000 2.061 96 N HA -0.199 4.541 4.740 0.000 0.000 0.193 96 N C 1.796 177.316 175.510 0.018 0.000 1.030 96 N CA 1.570 54.632 53.050 0.019 0.000 0.856 96 N CB -0.330 38.169 38.487 0.019 0.000 1.023 96 N HN 0.457 nan 8.380 nan 0.000 0.424 97 K N 0.928 121.338 120.400 0.016 0.000 1.991 97 K HA -0.094 4.226 4.320 0.000 0.000 0.212 97 K C 2.307 178.916 176.600 0.014 0.000 1.049 97 K CA 0.958 57.253 56.287 0.013 0.000 0.932 97 K CB -0.424 32.081 32.500 0.008 0.000 0.717 97 K HN 0.105 nan 8.250 nan 0.000 0.441 98 L N 0.456 121.686 121.223 0.011 0.000 1.963 98 L HA -0.250 4.090 4.340 0.000 0.000 0.220 98 L C 2.618 179.498 176.870 0.018 0.000 1.076 98 L CA 1.748 56.593 54.840 0.009 0.000 0.772 98 L CB -1.378 40.685 42.059 0.007 0.000 0.892 98 L HN 0.446 nan 8.230 nan 0.000 0.435 99 G N -0.496 108.316 108.800 0.020 0.000 2.631 99 G HA2 -0.379 3.581 3.960 0.000 0.000 0.219 99 G HA3 -0.379 3.581 3.960 0.000 0.000 0.219 99 G C 1.692 176.611 174.900 0.032 0.000 1.214 99 G CA 1.534 46.649 45.100 0.025 0.000 0.785 99 G HN 0.542 nan 8.290 nan 0.000 0.596 100 A N 0.598 123.436 122.820 0.030 0.000 1.859 100 A HA -0.136 4.184 4.320 0.000 0.000 0.218 100 A C 2.501 180.114 177.584 0.048 0.000 1.209 100 A CA 2.040 54.097 52.037 0.035 0.000 0.639 100 A CB -0.853 18.164 19.000 0.029 0.000 0.835 100 A HN 0.591 nan 8.150 nan 0.000 0.450 101 L N -0.351 120.899 121.223 0.044 0.000 2.021 101 L HA -0.299 4.041 4.340 0.000 0.000 0.215 101 L C 2.613 179.538 176.870 0.092 0.000 1.074 101 L CA 2.664 57.539 54.840 0.058 0.000 0.760 101 L CB -0.331 41.745 42.059 0.028 0.000 0.889 101 L HN 0.624 nan 8.230 nan 0.000 0.433 102 K N -0.993 119.449 120.400 0.070 0.000 1.978 102 K HA -0.221 4.099 4.320 0.000 0.000 0.214 102 K C 1.872 178.550 176.600 0.130 0.000 1.049 102 K CA 2.370 58.714 56.287 0.096 0.000 0.939 102 K CB -0.457 32.076 32.500 0.055 0.000 0.721 102 K HN 0.330 nan 8.250 nan 0.000 0.441 103 T N 1.428 116.032 114.554 0.084 0.000 2.536 103 T HA -0.215 4.135 4.350 0.000 0.000 0.263 103 T C 1.615 176.366 174.700 0.085 0.000 1.115 103 T CA 2.309 64.451 62.100 0.071 0.000 1.180 103 T CB -0.769 68.129 68.868 0.050 0.000 0.864 103 T HN 0.407 nan 8.240 nan 0.000 0.419 104 N N 0.557 119.312 118.700 0.092 0.000 2.137 104 N HA -0.081 4.660 4.740 0.000 0.000 0.190 104 N C 1.410 177.001 175.510 0.136 0.000 1.017 104 N CA 0.941 54.049 53.050 0.096 0.000 0.859 104 N CB -0.494 38.048 38.487 0.092 0.000 1.002 104 N HN 0.401 nan 8.380 nan 0.000 0.428 105 F N 1.632 121.609 119.950 0.045 0.000 2.259 105 F HA 0.002 4.530 4.527 0.000 0.000 0.298 105 F C 1.798 177.664 175.800 0.110 0.000 1.088 105 F CA 1.085 59.126 58.000 0.067 0.000 1.358 105 F CB -0.040 38.975 39.000 0.025 0.000 1.040 105 F HN 0.079 nan 8.300 nan 0.000 0.505 106 E N -0.827 119.373 120.200 0.001 0.000 2.152 106 E HA -0.128 4.222 4.350 0.000 0.000 0.192 106 E C 2.100 178.692 176.600 -0.012 0.000 0.983 106 E CA 1.412 57.785 56.400 -0.045 0.000 0.818 106 E CB -0.418 29.301 29.700 0.032 0.000 0.758 106 E HN 0.320 nan 8.360 nan 0.000 0.467 107 T N 1.620 116.176 114.554 0.003 0.000 2.569 107 T HA -0.161 4.189 4.350 0.000 0.000 0.263 107 T C 1.678 176.367 174.700 -0.019 0.000 1.074 107 T CA 1.248 63.351 62.100 0.005 0.000 1.176 107 T CB -0.194 68.684 68.868 0.017 0.000 0.863 107 T HN 0.117 nan 8.240 nan 0.000 0.410 108 E N 0.282 120.462 120.200 -0.033 0.000 2.114 108 E HA -0.179 4.171 4.350 0.000 0.000 0.199 108 E C 1.939 178.482 176.600 -0.095 0.000 1.008 108 E CA 1.028 57.396 56.400 -0.053 0.000 0.810 108 E CB -0.423 29.261 29.700 -0.027 0.000 0.739 108 E HN 0.653 nan 8.360 nan 0.000 0.456 109 W N 2.039 123.123 121.300 -0.360 0.000 2.379 109 W HA -0.100 4.560 4.660 0.000 0.000 0.307 109 W C 1.141 177.544 176.519 -0.193 0.000 1.200 109 W CA 0.966 58.098 57.345 -0.356 0.000 1.297 109 W CB -0.246 28.872 29.460 -0.570 0.000 1.140 109 W HN 0.029 nan 8.180 nan 0.000 0.507 110 N N 1.241 119.972 118.700 0.051 0.000 2.680 110 N HA -0.072 4.668 4.740 0.000 0.000 0.197 110 N C 0.590 176.051 175.510 -0.081 0.000 1.288 110 N CA 0.987 54.041 53.050 0.006 0.000 0.924 110 N CB -0.415 38.099 38.487 0.044 0.000 1.025 110 N HN 0.323 nan 8.380 nan 0.000 0.447 111 L N -0.541 120.598 121.223 -0.141 0.000 3.288 111 L HA 0.313 4.653 4.340 0.000 0.000 0.293 111 L C 0.053 176.806 176.870 -0.195 0.000 1.294 111 L CA -0.197 54.565 54.840 -0.130 0.000 1.006 111 L CB 0.301 42.308 42.059 -0.087 0.000 1.407 111 L HN -0.165 nan 8.230 nan 0.000 0.592 112 Q N 0.522 120.136 119.800 -0.310 0.000 2.445 112 Q HA 0.760 5.100 4.340 0.000 0.000 0.281 112 Q C -0.603 175.205 176.000 -0.320 0.000 1.101 112 Q CA -0.268 55.309 55.803 -0.377 0.000 0.833 112 Q CB 3.003 31.339 28.738 -0.669 0.000 1.416 112 Q HN 0.023 nan 8.270 nan 0.000 0.451 113 T N 0.526 114.916 114.554 -0.275 0.000 3.087 113 T HA 0.652 5.002 4.350 0.000 0.000 0.351 113 T C -1.406 173.199 174.700 -0.159 0.000 1.520 113 T CA -0.576 61.408 62.100 -0.192 0.000 1.111 113 T CB 1.365 70.156 68.868 -0.127 0.000 1.353 113 T HN 0.529 nan 8.240 nan 0.000 0.481 114 L N 1.189 122.340 121.223 -0.120 0.000 2.845 114 L HA 0.729 5.069 4.340 0.000 0.000 0.256 114 L C -1.741 175.100 176.870 -0.049 0.000 0.968 114 L CA -0.528 54.263 54.840 -0.081 0.000 0.944 114 L CB 1.207 43.212 42.059 -0.089 0.000 1.494 114 L HN 0.882 nan 8.230 nan 0.000 0.419 115 A N 2.955 125.757 122.820 -0.030 0.000 2.277 115 A HA 0.992 5.312 4.320 0.000 0.000 0.318 115 A C -0.318 177.263 177.584 -0.004 0.000 1.339 115 A CA 0.514 52.542 52.037 -0.015 0.000 0.875 115 A CB 0.630 19.622 19.000 -0.014 0.000 1.158 115 A HN 1.602 nan 8.150 nan 0.000 0.514 116 A N 0.000 122.824 122.820 0.006 0.000 2.254 116 A HA 0.000 4.320 4.320 0.000 0.000 0.244 116 A CA 0.000 52.046 52.037 0.015 0.000 0.836 116 A CB 0.000 19.010 19.000 0.017 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486