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 3kc4_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 T N 0.058 114.611 114.554 -0.001 0.000 2.856 2 T HA 0.387 4.737 4.350 0.000 0.000 0.306 2 T C 1.485 176.185 174.700 -0.001 0.000 1.062 2 T CA 0.226 62.325 62.100 -0.001 0.000 1.083 2 T CB 0.561 69.428 68.868 -0.001 0.000 0.984 2 T HN 1.228 nan 8.240 nan 0.000 0.542 3 V N 2.503 122.417 119.914 -0.001 0.000 2.287 3 V HA -0.208 3.912 4.120 0.000 0.000 0.248 3 V C 2.624 178.718 176.094 -0.000 0.000 1.053 3 V CA 2.342 64.641 62.300 -0.000 0.000 1.027 3 V CB -1.359 30.464 31.823 -0.000 0.000 0.646 3 V HN 0.853 nan 8.190 nan 0.000 0.447 4 N N -0.045 118.655 118.700 -0.000 0.000 2.289 4 N HA -0.178 4.562 4.740 0.000 0.000 0.184 4 N C 1.830 177.340 175.510 -0.000 0.000 1.016 4 N CA 1.027 54.077 53.050 -0.000 0.000 0.872 4 N CB -0.246 38.241 38.487 -0.000 0.000 0.973 4 N HN 0.603 nan 8.380 nan 0.000 0.433 5 Q N -0.498 119.302 119.800 -0.001 0.000 2.389 5 Q HA 0.114 4.454 4.340 0.000 0.000 0.204 5 Q C 1.484 177.483 176.000 -0.001 0.000 0.944 5 Q CA 0.512 56.314 55.803 -0.001 0.000 0.908 5 Q CB 0.270 29.007 28.738 -0.001 0.000 1.002 5 Q HN 0.428 nan 8.270 nan 0.000 0.493 6 L N -0.328 120.894 121.223 -0.001 0.000 2.200 6 L HA -0.045 4.295 4.340 0.000 0.000 0.200 6 L C 2.301 179.171 176.870 -0.000 0.000 1.072 6 L CA 0.323 55.163 54.840 -0.000 0.000 0.787 6 L CB -0.329 41.729 42.059 -0.000 0.000 0.957 6 L HN 0.116 nan 8.230 nan 0.000 0.459 7 V N -1.676 118.238 119.914 -0.000 0.000 2.636 7 V HA -0.305 3.815 4.120 0.000 0.000 0.258 7 V C 2.331 178.425 176.094 -0.000 0.000 1.092 7 V CA 2.114 64.414 62.300 -0.000 0.000 1.110 7 V CB -0.882 30.941 31.823 -0.000 0.000 0.685 7 V HN 0.489 nan 8.190 nan 0.000 0.481 8 R N 0.826 121.326 120.500 -0.000 0.000 2.123 8 R HA 0.210 4.550 4.340 0.000 0.000 0.209 8 R C 0.518 176.818 176.300 -0.000 0.000 1.078 8 R CA 0.500 56.600 56.100 -0.000 0.000 1.028 8 R CB 0.319 30.619 30.300 -0.000 0.000 0.939 8 R HN 0.542 nan 8.270 nan 0.000 0.463 9 K N 1.948 122.348 120.400 -0.000 0.000 2.752 9 K HA 0.336 4.657 4.320 0.000 0.000 0.199 9 K C -2.663 173.936 176.600 -0.001 0.000 1.069 9 K CA -1.693 54.594 56.287 -0.000 0.000 1.033 9 K CB 2.193 34.693 32.500 -0.001 0.000 1.229 9 K HN 0.115 nan 8.250 nan 0.000 0.572 10 P HA 0.142 nan 4.420 nan 0.000 0.278 10 P C -0.329 176.970 177.300 -0.001 0.000 1.238 10 P CA -0.513 62.586 63.100 -0.000 0.000 0.794 10 P CB 0.711 32.411 31.700 -0.000 0.000 0.955 11 R N 1.232 121.732 120.500 -0.001 0.000 2.758 11 R HA 0.391 4.731 4.340 0.000 0.000 0.263 11 R C 0.286 176.586 176.300 -0.001 0.000 1.010 11 R CA 0.380 56.480 56.100 -0.001 0.000 1.114 11 R CB -0.389 29.910 30.300 -0.001 0.000 0.985 11 R HN 0.634 nan 8.270 nan 0.000 0.439 12 A N 2.650 125.470 122.820 -0.001 0.000 2.488 12 A HA 0.431 4.751 4.320 0.000 0.000 0.298 12 A C -0.399 177.184 177.584 -0.001 0.000 1.044 12 A CA -0.814 51.222 52.037 -0.001 0.000 0.693 12 A CB 1.319 20.318 19.000 -0.001 0.000 1.272 12 A HN 0.634 nan 8.150 nan 0.000 0.402 13 R N 1.143 121.642 120.500 -0.001 0.000 2.679 13 R HA 0.222 4.562 4.340 0.000 0.000 0.268 13 R C 0.128 176.426 176.300 -0.002 0.000 1.044 13 R CA 0.122 56.221 56.100 -0.001 0.000 1.105 13 R CB 0.599 30.898 30.300 -0.001 0.000 0.989 13 R HN 0.778 nan 8.270 nan 0.000 0.447 14 K N 0.596 120.995 120.400 -0.003 0.000 2.118 14 K HA 0.489 4.809 4.320 0.000 0.000 0.264 14 K C -0.725 175.873 176.600 -0.004 0.000 1.000 14 K CA -0.742 55.543 56.287 -0.004 0.000 0.929 14 K CB 1.265 33.763 32.500 -0.004 0.000 1.021 14 K HN 0.148 nan 8.250 nan 0.000 0.463 15 V N -0.100 119.811 119.914 -0.004 0.000 2.932 15 V HA 0.707 4.827 4.120 0.000 0.000 0.307 15 V C -0.742 175.348 176.094 -0.006 0.000 1.147 15 V CA -0.585 61.713 62.300 -0.004 0.000 0.951 15 V CB 1.467 33.288 31.823 -0.003 0.000 1.031 15 V HN 1.158 nan 8.190 nan 0.000 0.426 16 A N 3.708 126.524 122.820 -0.006 0.000 4.642 16 A HA 1.010 5.330 4.320 0.000 0.000 0.248 16 A C -1.027 176.551 177.584 -0.010 0.000 0.987 16 A CA -0.009 52.022 52.037 -0.010 0.000 0.622 16 A CB 1.729 20.721 19.000 -0.013 0.000 1.769 16 A HN 1.022 nan 8.150 nan 0.000 0.864 17 K N -0.842 119.549 120.400 -0.015 0.000 2.466 17 K HA 0.757 5.077 4.320 0.000 0.000 0.277 17 K C -0.969 175.621 176.600 -0.016 0.000 1.039 17 K CA -0.452 55.827 56.287 -0.014 0.000 0.904 17 K CB 1.453 33.938 32.500 -0.023 0.000 1.506 17 K HN 0.451 nan 8.250 nan 0.000 0.441 18 S N 0.522 116.216 115.700 -0.010 0.000 2.610 18 S HA 0.118 4.588 4.470 0.000 0.000 0.273 18 S C 0.431 175.012 174.600 -0.032 0.000 1.274 18 S CA -0.744 57.451 58.200 -0.007 0.000 1.023 18 S CB 1.115 64.326 63.200 0.019 0.000 0.962 18 S HN 0.674 nan 8.310 nan 0.000 0.523 19 N N 0.823 119.501 118.700 -0.036 0.000 2.120 19 N HA -0.099 4.641 4.740 0.000 0.000 0.188 19 N C 0.334 175.766 175.510 -0.130 0.000 1.024 19 N CA 0.763 53.771 53.050 -0.070 0.000 0.852 19 N CB -0.672 37.786 38.487 -0.048 0.000 1.003 19 N HN 0.559 nan 8.380 nan 0.000 0.424 20 V N 0.868 120.736 119.914 -0.077 0.000 2.486 20 V HA 0.078 4.198 4.120 0.000 0.000 0.290 20 V C -2.279 173.729 176.094 -0.144 0.000 0.991 20 V CA -1.316 60.936 62.300 -0.079 0.000 1.142 20 V CB -0.574 31.392 31.823 0.240 0.000 0.926 20 V HN 0.084 nan 8.190 nan 0.000 0.472 21 P HA 0.453 nan 4.420 nan 0.000 0.286 21 P C 0.277 177.360 177.300 -0.362 0.000 1.269 21 P CA 0.592 63.490 63.100 -0.337 0.000 0.787 21 P CB 1.543 32.993 31.700 -0.417 0.000 0.920 22 A N 3.159 125.816 122.820 -0.272 0.000 2.876 22 A HA -0.174 4.146 4.320 0.000 0.000 0.287 22 A C 0.624 178.228 177.584 0.033 0.000 1.455 22 A CA 0.558 52.478 52.037 -0.195 0.000 0.744 22 A CB -2.690 16.034 19.000 -0.459 0.000 1.041 22 A HN 0.584 nan 8.150 nan 0.000 0.500 23 L N -3.568 117.678 121.223 0.038 0.000 5.860 23 L HA -0.244 4.096 4.340 0.000 0.000 0.263 23 L C 0.690 177.689 176.870 0.216 0.000 1.188 23 L CA 1.481 56.382 54.840 0.101 0.000 1.395 23 L CB -0.524 41.593 42.059 0.096 0.000 2.166 23 L HN 0.730 nan 8.230 nan 0.000 0.889 24 E N -1.329 118.988 120.200 0.195 0.000 2.433 24 E HA 0.727 5.077 4.350 0.000 0.000 0.273 24 E C 0.069 176.743 176.600 0.123 0.000 0.950 24 E CA 0.183 56.706 56.400 0.206 0.000 0.796 24 E CB 2.049 31.876 29.700 0.213 0.000 1.330 24 E HN 0.585 nan 8.360 nan 0.000 0.455 25 A N -0.222 122.653 122.820 0.091 0.000 2.167 25 A HA 0.165 4.485 4.320 0.000 0.000 0.184 25 A C 0.223 177.827 177.584 0.033 0.000 1.675 25 A CA -0.066 52.005 52.037 0.056 0.000 1.215 25 A CB 0.222 19.252 19.000 0.050 0.000 1.427 25 A HN 0.435 nan 8.150 nan 0.000 0.457 26 C N 3.070 122.384 119.300 0.023 0.000 2.464 26 C HA 0.379 4.839 4.460 0.000 0.000 0.370 26 C C -0.671 174.320 174.990 0.002 0.000 1.267 26 C CA -0.723 58.292 59.018 -0.005 0.000 1.781 26 C CB 0.633 28.349 27.740 -0.040 0.000 2.431 26 C HN 0.475 nan 8.230 nan 0.000 0.556 27 P HA -0.092 nan 4.420 nan 0.000 0.220 27 P C -0.189 177.098 177.300 -0.022 0.000 1.148 27 P CA 1.554 64.656 63.100 0.003 0.000 0.803 27 P CB 0.273 31.974 31.700 0.003 0.000 0.782 28 Q N 0.065 119.841 119.800 -0.039 0.000 2.285 28 Q HA 0.470 4.810 4.340 0.000 0.000 0.269 28 Q C -0.765 175.190 176.000 -0.076 0.000 1.030 28 Q CA -0.453 55.316 55.803 -0.056 0.000 0.788 28 Q CB 2.676 31.392 28.738 -0.038 0.000 1.266 28 Q HN 0.005 nan 8.270 nan 0.000 0.438 29 K N 0.820 121.155 120.400 -0.108 0.000 2.378 29 K HA 0.462 4.782 4.320 0.000 0.000 0.252 29 K C -0.606 175.929 176.600 -0.108 0.000 0.931 29 K CA -0.679 55.532 56.287 -0.128 0.000 0.794 29 K CB 2.705 35.085 32.500 -0.200 0.000 1.181 29 K HN 0.281 nan 8.250 nan 0.000 0.425 30 R N 1.428 121.873 120.500 -0.092 0.000 2.296 30 R HA 0.343 4.683 4.340 0.000 0.000 0.323 30 R C -0.484 175.771 176.300 -0.076 0.000 1.067 30 R CA 0.003 56.060 56.100 -0.071 0.000 0.946 30 R CB 0.124 30.389 30.300 -0.058 0.000 0.991 30 R HN 0.846 nan 8.270 nan 0.000 0.448 31 G N 1.969 110.732 108.800 -0.061 0.000 2.498 31 G HA2 0.553 4.513 3.960 0.000 0.000 0.312 31 G HA3 0.553 4.513 3.960 0.000 0.000 0.312 31 G C -1.451 173.432 174.900 -0.029 0.000 1.230 31 G CA -0.474 44.595 45.100 -0.052 0.000 0.968 31 G HN 0.418 nan 8.290 nan 0.000 0.481 32 V N 0.375 120.280 119.914 -0.015 0.000 2.525 32 V HA 0.297 4.417 4.120 0.000 0.000 0.299 32 V C 0.247 176.339 176.094 -0.004 0.000 1.034 32 V CA -1.115 61.184 62.300 -0.002 0.000 0.863 32 V CB 1.155 32.986 31.823 0.014 0.000 0.999 32 V HN 1.017 nan 8.190 nan 0.000 0.423 33 C N 3.972 123.257 119.300 -0.024 0.000 2.679 33 C HA 0.255 4.715 4.460 0.000 0.000 0.417 33 C C 2.018 176.969 174.990 -0.065 0.000 1.302 33 C CA 0.926 59.918 59.018 -0.043 0.000 1.973 33 C CB 0.491 28.183 27.740 -0.079 0.000 2.715 33 C HN 1.060 nan 8.230 nan 0.000 0.628 34 T N 3.283 117.822 114.554 -0.025 0.000 2.904 34 T HA 0.129 4.479 4.350 0.000 0.000 0.243 34 T C 0.523 175.186 174.700 -0.061 0.000 1.024 34 T CA 0.586 62.674 62.100 -0.021 0.000 1.158 34 T CB -0.066 68.819 68.868 0.030 0.000 0.867 34 T HN 0.810 nan 8.240 nan 0.000 0.429 35 R N 0.754 121.266 120.500 0.021 0.000 2.522 35 R HA 0.433 4.773 4.340 0.000 0.000 0.273 35 R C -2.247 174.158 176.300 0.174 0.000 1.133 35 R CA -0.347 55.789 56.100 0.060 0.000 0.969 35 R CB 1.560 31.923 30.300 0.105 0.000 1.235 35 R HN 0.017 nan 8.270 nan 0.000 0.433 36 V N 6.633 126.589 119.914 0.071 0.000 2.356 36 V HA 0.233 4.353 4.120 0.000 0.000 0.258 36 V C -0.225 175.924 176.094 0.091 0.000 1.065 36 V CA -0.216 62.099 62.300 0.026 0.000 0.935 36 V CB -0.684 31.117 31.823 -0.036 0.000 1.061 36 V HN 0.636 nan 8.190 nan 0.000 0.484 37 Y N 2.154 122.469 120.300 0.024 0.000 2.719 37 Y HA 0.866 5.416 4.550 0.000 0.000 0.335 37 Y C 0.276 176.211 175.900 0.059 0.000 1.198 37 Y CA -1.214 56.905 58.100 0.032 0.000 1.274 37 Y CB 1.119 39.597 38.460 0.030 0.000 1.500 37 Y HN 0.228 nan 8.280 nan 0.000 0.616 38 T N 0.770 115.390 114.554 0.109 0.000 3.078 38 T HA 0.213 4.564 4.350 0.000 0.000 0.328 38 T C -0.578 174.203 174.700 0.136 0.000 0.987 38 T CA -0.652 61.473 62.100 0.042 0.000 1.049 38 T CB 0.929 69.833 68.868 0.060 0.000 1.011 38 T HN 0.845 nan 8.240 nan 0.000 0.463 39 T N 1.929 116.530 114.554 0.079 0.000 2.824 39 T HA 0.565 4.915 4.350 0.000 0.000 0.277 39 T C -0.147 174.589 174.700 0.060 0.000 0.975 39 T CA -0.075 62.103 62.100 0.130 0.000 0.966 39 T CB 0.679 69.624 68.868 0.128 0.000 1.054 39 T HN 0.464 nan 8.240 nan 0.000 0.533 40 T N 3.949 118.531 114.554 0.047 0.000 2.840 40 T HA 0.511 4.861 4.350 0.000 0.000 0.287 40 T C -2.553 172.149 174.700 0.004 0.000 0.991 40 T CA -0.804 61.306 62.100 0.016 0.000 0.964 40 T CB 1.598 70.478 68.868 0.020 0.000 0.954 40 T HN 0.431 nan 8.240 nan 0.000 0.438 41 P HA 0.063 nan 4.420 nan 0.000 0.270 41 P C 0.982 178.276 177.300 -0.010 0.000 1.221 41 P CA -0.281 62.798 63.100 -0.034 0.000 0.788 41 P CB 0.764 32.423 31.700 -0.069 0.000 0.904 42 K N 1.503 121.901 120.400 -0.005 0.000 2.103 42 K HA -0.135 4.186 4.320 0.000 0.000 0.207 42 K C 0.276 176.871 176.600 -0.008 0.000 1.048 42 K CA 1.231 57.517 56.287 -0.000 0.000 0.930 42 K CB -0.071 32.429 32.500 0.001 0.000 0.716 42 K HN 0.250 nan 8.250 nan 0.000 0.444 43 K N 0.937 121.327 120.400 -0.018 0.000 2.440 43 K HA -0.027 4.293 4.320 0.000 0.000 0.270 43 K C -1.996 174.592 176.600 -0.020 0.000 0.980 43 K CA -1.235 55.039 56.287 -0.022 0.000 0.953 43 K CB -0.128 32.352 32.500 -0.034 0.000 0.925 43 K HN 0.024 nan 8.250 nan 0.000 0.497 44 P HA -0.035 nan 4.420 nan 0.000 0.242 44 P C -0.423 176.868 177.300 -0.015 0.000 1.197 44 P CA 0.434 63.527 63.100 -0.012 0.000 0.765 44 P CB 0.171 31.865 31.700 -0.010 0.000 0.936 45 N N 0.580 119.266 118.700 -0.023 0.000 2.386 45 N HA -0.021 4.719 4.740 0.000 0.000 0.273 45 N C -0.162 175.337 175.510 -0.019 0.000 1.331 45 N CA 0.901 53.936 53.050 -0.025 0.000 0.891 45 N CB -0.094 38.367 38.487 -0.042 0.000 1.139 45 N HN 0.009 nan 8.380 nan 0.000 0.487 46 S N 1.518 117.212 115.700 -0.010 0.000 2.473 46 S HA 0.585 5.055 4.470 0.000 0.000 0.312 46 S C 0.149 174.750 174.600 0.001 0.000 1.087 46 S CA -0.663 57.535 58.200 -0.003 0.000 1.077 46 S CB 0.380 63.579 63.200 -0.001 0.000 1.065 46 S HN 0.726 nan 8.310 nan 0.000 0.510 47 A N 2.927 125.748 122.820 0.003 0.000 2.564 47 A HA 0.391 4.711 4.320 0.000 0.000 0.296 47 A C -1.834 175.754 177.584 0.007 0.000 0.924 47 A CA -0.999 51.043 52.037 0.008 0.000 0.715 47 A CB 0.138 19.139 19.000 0.001 0.000 1.137 47 A HN 0.613 nan 8.150 nan 0.000 0.376 48 L N 2.230 123.470 121.223 0.029 0.000 2.342 48 L HA 0.647 4.987 4.340 0.000 0.000 0.276 48 L C 0.307 177.227 176.870 0.083 0.000 0.997 48 L CA -0.655 54.209 54.840 0.039 0.000 0.838 48 L CB 1.688 43.770 42.059 0.038 0.000 1.224 48 L HN 0.691 nan 8.230 nan 0.000 0.416 49 R N 1.930 122.473 120.500 0.071 0.000 2.368 49 R HA 0.430 4.770 4.340 0.000 0.000 0.302 49 R C -0.721 175.745 176.300 0.277 0.000 1.002 49 R CA -1.087 55.134 56.100 0.202 0.000 0.929 49 R CB 1.642 31.835 30.300 -0.178 0.000 1.073 49 R HN 0.299 nan 8.270 nan 0.000 0.464 50 K N 2.079 122.815 120.400 0.560 0.000 2.273 50 K HA 0.212 4.532 4.320 0.000 0.000 0.287 50 K C -0.328 176.389 176.600 0.195 0.000 1.089 50 K CA -0.179 56.241 56.287 0.221 0.000 0.909 50 K CB 1.070 33.589 32.500 0.031 0.000 1.123 50 K HN 0.288 nan 8.250 nan 0.000 0.473 51 V N 2.873 122.691 119.914 -0.160 0.000 3.158 51 V HA 0.792 4.912 4.120 0.000 0.000 0.315 51 V C -1.375 174.373 176.094 -0.576 0.000 1.148 51 V CA -0.649 61.505 62.300 -0.243 0.000 1.042 51 V CB 1.772 33.456 31.823 -0.232 0.000 1.101 51 V HN 0.971 nan 8.190 nan 0.000 0.448 52 C N 2.564 121.712 119.300 -0.254 0.000 3.199 52 C HA 0.670 5.130 4.460 0.000 0.000 0.392 52 C C -0.506 174.603 174.990 0.198 0.000 1.050 52 C CA -1.203 57.823 59.018 0.013 0.000 1.222 52 C CB 0.515 28.243 27.740 -0.020 0.000 1.595 52 C HN 1.082 nan 8.230 nan 0.000 0.560 53 R N 1.389 122.087 120.500 0.330 0.000 2.652 53 R HA 0.819 5.159 4.340 0.000 0.000 0.272 53 R C 0.425 176.796 176.300 0.118 0.000 1.162 53 R CA -0.130 56.086 56.100 0.193 0.000 1.199 53 R CB 0.578 30.967 30.300 0.149 0.000 1.166 53 R HN 1.212 nan 8.270 nan 0.000 0.597 54 V N -2.830 117.144 119.914 0.101 0.000 3.130 54 V HA 0.683 4.804 4.120 0.000 0.000 0.308 54 V C -1.369 174.766 176.094 0.069 0.000 1.413 54 V CA -1.299 61.043 62.300 0.069 0.000 1.053 54 V CB 2.302 34.164 31.823 0.065 0.000 1.075 54 V HN 0.740 nan 8.190 nan 0.000 0.465 55 R N 0.293 120.821 120.500 0.047 0.000 2.584 55 R HA 0.856 5.196 4.340 0.000 0.000 0.276 55 R C -1.540 174.767 176.300 0.011 0.000 1.046 55 R CA -0.548 55.575 56.100 0.039 0.000 0.906 55 R CB 2.159 32.477 30.300 0.030 0.000 1.215 55 R HN 0.749 nan 8.270 nan 0.000 0.449 56 L N 0.370 121.587 121.223 -0.010 0.000 2.303 56 L HA 0.451 4.791 4.340 0.000 0.000 0.256 56 L C 0.966 177.774 176.870 -0.103 0.000 1.034 56 L CA -0.847 53.949 54.840 -0.073 0.000 0.832 56 L CB 2.520 44.495 42.059 -0.140 0.000 1.403 56 L HN 0.670 nan 8.230 nan 0.000 0.419 57 T N -0.661 113.813 114.554 -0.132 0.000 2.720 57 T HA -0.138 4.213 4.350 0.000 0.000 0.268 57 T C 1.387 175.968 174.700 -0.199 0.000 1.037 57 T CA 2.019 64.038 62.100 -0.135 0.000 1.144 57 T CB -0.228 68.564 68.868 -0.128 0.000 0.864 57 T HN 0.529 nan 8.240 nan 0.000 0.444 58 N N 0.575 119.066 118.700 -0.348 0.000 2.166 58 N HA 0.091 4.831 4.740 0.000 0.000 0.186 58 N C 1.557 176.772 175.510 -0.491 0.000 1.019 58 N CA 1.270 53.938 53.050 -0.637 0.000 0.856 58 N CB -0.364 37.272 38.487 -1.419 0.000 0.993 58 N HN 0.544 nan 8.380 nan 0.000 0.426 59 G N -1.477 107.166 108.800 -0.262 0.000 2.176 59 G HA2 -0.247 3.713 3.960 0.000 0.000 0.232 59 G HA3 -0.247 3.713 3.960 0.000 0.000 0.232 59 G C 0.102 175.083 174.900 0.135 0.000 0.986 59 G CA -0.256 44.819 45.100 -0.042 0.000 0.643 59 G HN 0.322 nan 8.290 nan 0.000 0.522 60 F N 0.267 120.252 119.950 0.058 0.000 2.375 60 F HA 0.607 5.134 4.527 0.000 0.000 0.313 60 F C 1.466 177.318 175.800 0.087 0.000 1.176 60 F CA -0.339 57.715 58.000 0.090 0.000 1.142 60 F CB 0.604 39.704 39.000 0.166 0.000 1.275 60 F HN -0.005 nan 8.300 nan 0.000 0.544 61 E N -0.307 120.085 120.200 0.320 0.000 2.835 61 E HA 0.120 4.470 4.350 0.000 0.000 0.183 61 E C -0.900 175.818 176.600 0.196 0.000 0.934 61 E CA -0.068 56.451 56.400 0.198 0.000 1.324 61 E CB 1.219 30.998 29.700 0.132 0.000 1.038 61 E HN 0.204 nan 8.360 nan 0.000 0.481 62 V N 2.765 122.839 119.914 0.265 0.000 2.872 62 V HA -0.028 4.092 4.120 0.000 0.000 0.307 62 V C 1.074 177.303 176.094 0.224 0.000 1.072 62 V CA 0.575 63.001 62.300 0.210 0.000 1.148 62 V CB 0.866 32.774 31.823 0.142 0.000 0.954 62 V HN 0.334 nan 8.190 nan 0.000 0.490 63 T N 2.185 116.831 114.554 0.153 0.000 2.913 63 T HA 0.418 4.768 4.350 0.000 0.000 0.297 63 T C -0.064 174.725 174.700 0.149 0.000 1.029 63 T CA -0.575 61.619 62.100 0.156 0.000 1.104 63 T CB 0.947 69.914 68.868 0.166 0.000 0.964 63 T HN 0.581 nan 8.240 nan 0.000 0.532 64 S N 1.331 117.088 115.700 0.096 0.000 2.526 64 S HA 0.409 4.879 4.470 0.000 0.000 0.293 64 S C -1.114 173.452 174.600 -0.057 0.000 1.092 64 S CA -0.841 57.360 58.200 0.002 0.000 0.980 64 S CB 1.021 64.167 63.200 -0.090 0.000 1.048 64 S HN 0.767 nan 8.310 nan 0.000 0.483 65 Y N 3.092 123.262 120.300 -0.217 0.000 2.326 65 Y HA 0.535 5.085 4.550 0.000 0.000 0.333 65 Y C -0.501 175.069 175.900 -0.550 0.000 1.240 65 Y CA -0.372 57.589 58.100 -0.231 0.000 1.365 65 Y CB 0.415 38.885 38.460 0.017 0.000 1.289 65 Y HN 0.516 nan 8.280 nan 0.000 0.548 66 I N 5.496 125.362 120.570 -1.173 0.000 2.339 66 I HA 0.345 4.515 4.170 0.000 0.000 0.290 66 I C 0.664 176.075 176.117 -1.177 0.000 0.994 66 I CA -0.585 60.219 61.300 -0.827 0.000 1.191 66 I CB 1.112 38.912 38.000 -0.334 0.000 1.343 66 I HN 0.775 nan 8.210 nan 0.000 0.458 67 G N 3.657 112.211 108.800 -0.411 0.000 2.537 67 G HA2 0.654 4.614 3.960 0.000 0.000 0.273 67 G HA3 0.654 4.614 3.960 0.000 0.000 0.273 67 G C 0.018 174.873 174.900 -0.075 0.000 1.189 67 G CA 0.119 45.186 45.100 -0.055 0.000 0.881 67 G HN 1.051 nan 8.290 nan 0.000 0.535 68 G N -0.877 107.871 108.800 -0.087 0.000 2.440 68 G HA2 0.246 4.206 3.960 0.000 0.000 0.684 68 G HA3 0.246 4.206 3.960 0.000 0.000 0.684 68 G C -0.852 174.071 174.900 0.038 0.000 1.309 68 G CA -0.104 44.854 45.100 -0.237 0.000 0.931 68 G HN 0.874 nan 8.290 nan 0.000 0.612 69 E N -0.199 120.016 120.200 0.025 0.000 2.158 69 E HA 0.548 4.898 4.350 0.000 0.000 0.271 69 E C 1.014 177.646 176.600 0.052 0.000 0.911 69 E CA 0.168 56.642 56.400 0.124 0.000 0.767 69 E CB 0.873 30.604 29.700 0.051 0.000 1.120 69 E HN 2.430 nan 8.360 nan 0.000 0.405 70 G N 3.994 112.809 108.800 0.024 0.000 2.148 70 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 70 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 70 G C 0.080 174.836 174.900 -0.240 0.000 0.981 70 G CA 0.483 45.508 45.100 -0.125 0.000 0.670 70 G HN 0.865 nan 8.290 nan 0.000 0.528 71 H N -0.063 118.959 119.070 -0.081 0.000 2.972 71 H HA 0.517 5.073 4.556 0.000 0.000 0.343 71 H C 0.191 175.464 175.328 -0.091 0.000 1.054 71 H CA 0.758 56.737 56.048 -0.115 0.000 1.412 71 H CB 0.811 30.467 29.762 -0.177 0.000 1.385 71 H HN 0.493 nan 8.280 nan 0.000 0.600 72 N N 2.381 120.984 118.700 -0.162 0.000 5.084 72 N HA 0.271 5.011 4.740 0.000 0.000 0.168 72 N C -1.967 173.498 175.510 -0.074 0.000 1.032 72 N CA -0.398 52.572 53.050 -0.134 0.000 1.105 72 N CB 0.718 39.107 38.487 -0.163 0.000 1.554 72 N HN 0.629 nan 8.380 nan 0.000 0.789 73 L N 0.837 122.028 121.223 -0.053 0.000 2.357 73 L HA 0.549 4.889 4.340 0.000 0.000 0.244 73 L C 0.163 177.014 176.870 -0.032 0.000 1.115 73 L CA -0.977 53.842 54.840 -0.036 0.000 0.919 73 L CB 1.494 43.534 42.059 -0.032 0.000 1.532 73 L HN 0.533 nan 8.230 nan 0.000 0.416 74 Q N 0.065 119.854 119.800 -0.018 0.000 2.500 74 Q HA 0.137 4.477 4.340 0.000 0.000 0.215 74 Q C -0.367 175.571 176.000 -0.104 0.000 1.062 74 Q CA -0.138 55.657 55.803 -0.012 0.000 0.996 74 Q CB 0.668 29.441 28.738 0.057 0.000 1.239 74 Q HN 0.442 nan 8.270 nan 0.000 0.578 75 E N 0.024 120.054 120.200 -0.284 0.000 2.496 75 E HA 0.065 4.415 4.350 0.000 0.000 0.200 75 E C -0.395 175.540 176.600 -1.109 0.000 1.016 75 E CA 0.158 56.197 56.400 -0.602 0.000 0.962 75 E CB 0.367 29.723 29.700 -0.574 0.000 1.071 75 E HN 0.543 nan 8.360 nan 0.000 0.457 76 H N -1.982 117.099 119.070 0.019 0.000 3.780 76 H HA 0.036 4.592 4.556 0.000 0.000 0.266 76 H C 0.295 175.628 175.328 0.007 0.000 1.144 76 H CA -0.100 55.956 56.048 0.014 0.000 1.176 76 H CB 0.391 30.160 29.762 0.011 0.000 1.690 76 H HN 0.001 nan 8.280 nan 0.000 0.835 77 S N 0.314 116.036 115.700 0.037 0.000 2.707 77 S HA 0.619 5.089 4.470 0.000 0.000 0.276 77 S C 0.133 174.738 174.600 0.009 0.000 1.179 77 S CA -0.710 57.510 58.200 0.033 0.000 0.992 77 S CB 2.027 65.240 63.200 0.022 0.000 1.030 77 S HN 0.007 nan 8.310 nan 0.000 0.554 78 V N 2.305 122.221 119.914 0.004 0.000 2.459 78 V HA 0.553 4.673 4.120 0.000 0.000 0.295 78 V C -0.150 175.936 176.094 -0.012 0.000 1.029 78 V CA -0.763 61.533 62.300 -0.007 0.000 0.874 78 V CB 1.135 32.955 31.823 -0.006 0.000 0.985 78 V HN 0.893 nan 8.190 nan 0.000 0.438 79 I N 3.527 124.084 120.570 -0.021 0.000 3.108 79 I HA 0.636 4.807 4.170 0.000 0.000 0.312 79 I C -1.017 175.079 176.117 -0.034 0.000 1.095 79 I CA -1.425 59.861 61.300 -0.023 0.000 1.000 79 I CB 2.054 40.041 38.000 -0.022 0.000 1.229 79 I HN 0.438 nan 8.210 nan 0.000 0.454 80 L N 3.532 124.736 121.223 -0.032 0.000 2.289 80 L HA 0.507 4.847 4.340 0.000 0.000 0.285 80 L C -0.146 176.696 176.870 -0.046 0.000 1.049 80 L CA -0.628 54.185 54.840 -0.045 0.000 0.804 80 L CB 1.649 43.686 42.059 -0.037 0.000 1.195 80 L HN 0.454 nan 8.230 nan 0.000 0.428 81 I N 3.280 123.806 120.570 -0.073 0.000 2.331 81 I HA 0.194 4.364 4.170 0.000 0.000 0.292 81 I C 1.303 177.390 176.117 -0.050 0.000 0.998 81 I CA -0.332 60.921 61.300 -0.079 0.000 1.267 81 I CB 1.647 39.549 38.000 -0.164 0.000 1.386 81 I HN 0.715 nan 8.210 nan 0.000 0.476 82 R N 4.654 125.159 120.500 0.007 0.000 2.083 82 R HA -0.143 4.197 4.340 0.000 0.000 0.237 82 R C 1.480 177.823 176.300 0.071 0.000 1.137 82 R CA 1.963 58.088 56.100 0.042 0.000 0.951 82 R CB -0.230 30.130 30.300 0.100 0.000 0.851 82 R HN 1.032 nan 8.270 nan 0.000 0.434 83 G N -1.818 107.067 108.800 0.142 0.000 2.159 83 G HA2 -0.237 3.723 3.960 0.000 0.000 0.256 83 G HA3 -0.237 3.723 3.960 0.000 0.000 0.256 83 G C 0.324 175.406 174.900 0.303 0.000 0.977 83 G CA 0.374 45.648 45.100 0.289 0.000 0.652 83 G HN 0.732 nan 8.290 nan 0.000 0.531 84 G N -0.041 108.889 108.800 0.217 0.000 2.735 84 G HA2 0.771 4.731 3.960 0.000 0.000 0.192 84 G HA3 0.771 4.731 3.960 0.000 0.000 0.192 84 G C 0.354 175.361 174.900 0.178 0.000 1.547 84 G CA 0.722 45.907 45.100 0.142 0.000 1.080 84 G HN 1.274 nan 8.290 nan 0.000 0.569 85 R N -2.239 118.308 120.500 0.077 0.000 2.764 85 R HA 0.487 4.827 4.340 0.000 0.000 0.276 85 R C -1.036 175.213 176.300 -0.084 0.000 1.021 85 R CA -0.241 55.936 56.100 0.128 0.000 0.870 85 R CB 0.242 30.612 30.300 0.117 0.000 1.293 85 R HN 1.142 nan 8.270 nan 0.000 0.469 86 V N -2.280 117.645 119.914 0.018 0.000 3.182 86 V HA 0.611 4.731 4.120 0.000 0.000 0.311 86 V C 0.693 176.798 176.094 0.018 0.000 1.221 86 V CA -0.575 61.710 62.300 -0.025 0.000 1.060 86 V CB 1.844 33.685 31.823 0.031 0.000 1.164 86 V HN 0.897 nan 8.190 nan 0.000 0.466 87 K N -0.803 119.588 120.400 -0.015 0.000 2.577 87 K HA 0.150 4.470 4.320 0.000 0.000 0.210 87 K C 0.631 177.206 176.600 -0.040 0.000 1.048 87 K CA 0.244 56.518 56.287 -0.021 0.000 1.188 87 K CB 0.048 32.532 32.500 -0.027 0.000 0.910 87 K HN 0.706 nan 8.250 nan 0.000 0.483 88 D N 1.314 121.679 120.400 -0.058 0.000 2.092 88 D HA -0.084 4.556 4.640 0.000 0.000 0.193 88 D C 0.237 176.501 176.300 -0.060 0.000 0.994 88 D CA 1.267 55.193 54.000 -0.123 0.000 0.828 88 D CB 0.242 40.908 40.800 -0.223 0.000 0.963 88 D HN 0.373 nan 8.370 nan 0.000 0.450 89 L N -1.383 119.834 121.223 -0.011 0.000 2.540 89 L HA 0.264 4.604 4.340 0.000 0.000 0.256 89 L C -1.880 174.997 176.870 0.011 0.000 1.001 89 L CA -1.600 53.243 54.840 0.006 0.000 0.843 89 L CB 2.582 44.660 42.059 0.032 0.000 1.436 89 L HN -0.287 nan 8.230 nan 0.000 0.410 90 P HA -0.094 nan 4.420 nan 0.000 0.220 90 P C 1.189 178.483 177.300 -0.011 0.000 1.148 90 P CA 1.257 64.352 63.100 -0.008 0.000 0.803 90 P CB 0.277 31.969 31.700 -0.013 0.000 0.782 91 G N 0.369 109.174 108.800 0.008 0.000 2.421 91 G HA2 -0.084 3.876 3.960 0.000 0.000 0.217 91 G HA3 -0.084 3.876 3.960 0.000 0.000 0.217 91 G C 0.621 175.528 174.900 0.012 0.000 1.143 91 G CA 0.085 45.190 45.100 0.009 0.000 0.784 91 G HN 0.202 nan 8.290 nan 0.000 0.541 92 V N 1.080 121.024 119.914 0.050 0.000 2.390 92 V HA 0.305 4.425 4.120 0.000 0.000 0.260 92 V C 0.852 176.976 176.094 0.051 0.000 1.043 92 V CA 0.442 62.800 62.300 0.097 0.000 1.047 92 V CB 0.273 32.202 31.823 0.177 0.000 1.066 92 V HN 0.393 nan 8.190 nan 0.000 0.481 93 R N 2.451 122.936 120.500 -0.024 0.000 2.478 93 R HA 0.261 4.602 4.340 0.000 0.000 0.377 93 R C -0.921 175.223 176.300 -0.259 0.000 0.853 93 R CA -0.224 55.796 56.100 -0.134 0.000 1.113 93 R CB 0.771 30.906 30.300 -0.274 0.000 1.725 93 R HN 0.567 nan 8.270 nan 0.000 0.524 94 Y N -0.918 119.438 120.300 0.094 0.000 2.602 94 Y HA 0.513 5.063 4.550 0.000 0.000 0.342 94 Y C -0.047 175.933 175.900 0.133 0.000 1.029 94 Y CA -1.508 56.651 58.100 0.098 0.000 1.080 94 Y CB 1.311 39.818 38.460 0.077 0.000 1.284 94 Y HN -0.096 nan 8.280 nan 0.000 0.485 95 H N -0.985 118.222 119.070 0.229 0.000 2.894 95 H HA 0.710 5.266 4.556 0.000 0.000 0.368 95 H C -1.278 174.093 175.328 0.073 0.000 1.181 95 H CA -0.748 55.371 56.048 0.117 0.000 1.146 95 H CB 1.831 31.637 29.762 0.072 0.000 1.839 95 H HN 0.591 nan 8.280 nan 0.000 0.557 96 T N 0.934 115.324 114.554 -0.273 0.000 2.809 96 T HA 0.485 4.835 4.350 0.000 0.000 0.284 96 T C -0.545 174.137 174.700 -0.030 0.000 0.992 96 T CA -0.918 61.108 62.100 -0.122 0.000 0.957 96 T CB 0.550 69.322 68.868 -0.160 0.000 0.942 96 T HN 0.526 nan 8.240 nan 0.000 0.439 97 V N 2.140 122.071 119.914 0.028 0.000 2.498 97 V HA 0.460 4.580 4.120 0.000 0.000 0.279 97 V C 1.322 177.444 176.094 0.046 0.000 1.048 97 V CA -0.845 61.495 62.300 0.067 0.000 0.967 97 V CB 0.761 32.601 31.823 0.027 0.000 0.988 97 V HN 0.876 nan 8.190 nan 0.000 0.473 98 R N 3.334 123.884 120.500 0.084 0.000 2.075 98 R HA 0.213 4.553 4.340 0.000 0.000 0.232 98 R C 1.768 178.091 176.300 0.038 0.000 1.126 98 R CA 1.331 57.457 56.100 0.043 0.000 0.963 98 R CB -0.539 29.790 30.300 0.048 0.000 0.858 98 R HN 1.296 nan 8.270 nan 0.000 0.435 99 G N -0.433 108.407 108.800 0.066 0.000 3.031 99 G HA2 -0.361 3.599 3.960 0.000 0.000 0.289 99 G HA3 -0.361 3.599 3.960 0.000 0.000 0.289 99 G C 0.566 175.491 174.900 0.042 0.000 1.393 99 G CA 0.548 45.676 45.100 0.046 0.000 1.010 99 G HN 0.629 nan 8.290 nan 0.000 0.579 100 A N -2.195 120.639 122.820 0.023 0.000 2.654 100 A HA 0.577 4.897 4.320 0.000 0.000 0.203 100 A C 1.689 179.278 177.584 0.009 0.000 1.306 100 A CA 1.139 53.186 52.037 0.016 0.000 1.041 100 A CB -0.227 18.782 19.000 0.016 0.000 1.217 100 A HN 1.064 nan 8.150 nan 0.000 0.510 101 L N 0.528 121.755 121.223 0.006 0.000 2.046 101 L HA 0.099 4.439 4.340 0.000 0.000 0.208 101 L C 0.629 177.500 176.870 0.002 0.000 1.077 101 L CA 1.936 56.777 54.840 0.002 0.000 0.747 101 L CB -0.086 41.971 42.059 -0.003 0.000 0.896 101 L HN 0.437 nan 8.230 nan 0.000 0.432 102 D N -2.343 118.058 120.400 0.001 0.000 2.934 102 D HA 0.272 4.912 4.640 0.000 0.000 0.230 102 D C -1.426 174.874 176.300 -0.000 0.000 1.204 102 D CA -0.631 53.369 54.000 0.000 0.000 0.873 102 D CB 1.974 42.773 40.800 -0.001 0.000 1.645 102 D HN -0.099 nan 8.370 nan 0.000 0.502 103 C N 3.910 123.209 119.300 -0.001 0.000 3.327 103 C HA 0.444 4.904 4.460 0.000 0.000 0.192 103 C C -0.396 174.586 174.990 -0.015 0.000 1.603 103 C CA -0.316 58.701 59.018 -0.003 0.000 1.222 103 C CB -1.472 26.275 27.740 0.011 0.000 1.981 103 C HN 0.525 nan 8.230 nan 0.000 0.563 104 S N 1.408 117.096 115.700 -0.020 0.000 2.562 104 S HA 0.570 5.041 4.470 0.000 0.000 0.281 104 S C 0.537 175.109 174.600 -0.046 0.000 1.333 104 S CA 1.178 59.360 58.200 -0.031 0.000 1.052 104 S CB 0.695 63.876 63.200 -0.030 0.000 0.884 104 S HN 1.815 nan 8.310 nan 0.000 0.506 105 G N 0.767 109.532 108.800 -0.059 0.000 2.721 105 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 105 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 105 G C -0.322 174.531 174.900 -0.078 0.000 1.236 105 G CA -0.713 44.342 45.100 -0.076 0.000 0.786 105 G HN 1.570 nan 8.290 nan 0.000 0.616 106 V N -0.798 119.054 119.914 -0.103 0.000 2.814 106 V HA 0.491 4.611 4.120 0.000 0.000 0.307 106 V C 0.572 176.615 176.094 -0.085 0.000 1.089 106 V CA -0.223 62.020 62.300 -0.096 0.000 1.212 106 V CB 1.006 32.762 31.823 -0.111 0.000 0.912 106 V HN 0.790 nan 8.190 nan 0.000 0.497 107 K N 1.996 122.371 120.400 -0.043 0.000 2.207 107 K HA 0.362 4.682 4.320 0.000 0.000 0.255 107 K C -0.175 176.422 176.600 -0.005 0.000 0.941 107 K CA -0.364 55.916 56.287 -0.012 0.000 0.825 107 K CB 1.262 33.761 32.500 -0.002 0.000 1.119 107 K HN 0.957 nan 8.250 nan 0.000 0.430 108 D N 0.427 120.839 120.400 0.021 0.000 2.800 108 D HA -0.186 4.454 4.640 0.000 0.000 0.232 108 D C -0.122 176.196 176.300 0.030 0.000 1.137 108 D CA 0.731 54.750 54.000 0.032 0.000 0.718 108 D CB -0.935 39.877 40.800 0.020 0.000 1.084 108 D HN 0.413 nan 8.370 nan 0.000 0.432 109 R N 0.928 121.444 120.500 0.027 0.000 2.449 109 R HA 0.053 4.393 4.340 0.000 0.000 0.296 109 R C 1.128 177.486 176.300 0.097 0.000 1.047 109 R CA 0.033 56.137 56.100 0.007 0.000 1.018 109 R CB 0.578 30.780 30.300 -0.164 0.000 0.962 109 R HN -0.134 nan 8.270 nan 0.000 0.428 110 K N 3.167 123.608 120.400 0.068 0.000 2.366 110 K HA -0.136 4.184 4.320 0.000 0.000 0.198 110 K C 1.462 178.121 176.600 0.099 0.000 1.044 110 K CA 0.912 57.242 56.287 0.071 0.000 0.973 110 K CB 0.038 32.563 32.500 0.042 0.000 0.767 110 K HN 0.703 nan 8.250 nan 0.000 0.475 111 Q N 0.410 120.299 119.800 0.148 0.000 2.135 111 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 111 Q C -0.112 175.990 176.000 0.171 0.000 0.981 111 Q CA 1.219 57.129 55.803 0.179 0.000 0.856 111 Q CB 0.243 29.124 28.738 0.238 0.000 0.902 111 Q HN 0.242 nan 8.270 nan 0.000 0.425 112 A N -1.317 121.637 122.820 0.222 0.000 2.612 112 A HA 0.572 4.892 4.320 0.000 0.000 0.293 112 A C -0.681 176.971 177.584 0.112 0.000 1.075 112 A CA -0.738 51.342 52.037 0.072 0.000 0.680 112 A CB 1.106 20.072 19.000 -0.057 0.000 1.279 112 A HN 0.228 nan 8.150 nan 0.000 0.411 113 R N 0.302 120.837 120.500 0.059 0.000 2.334 113 R HA 0.110 4.450 4.340 0.000 0.000 0.212 113 R C 1.250 177.561 176.300 0.018 0.000 0.897 113 R CA 0.993 57.131 56.100 0.063 0.000 1.056 113 R CB 0.422 30.753 30.300 0.051 0.000 1.046 113 R HN 0.699 nan 8.270 nan 0.000 0.513 114 S N -0.426 115.262 115.700 -0.020 0.000 2.605 114 S HA 0.243 4.713 4.470 0.000 0.000 0.217 114 S C 0.312 174.858 174.600 -0.090 0.000 0.958 114 S CA -0.203 57.972 58.200 -0.042 0.000 0.919 114 S CB 0.111 63.287 63.200 -0.041 0.000 0.780 114 S HN 0.020 nan 8.310 nan 0.000 0.507 115 K N -0.926 119.384 120.400 -0.150 0.000 2.555 115 K HA 0.464 4.784 4.320 0.000 0.000 0.279 115 K C -1.076 175.342 176.600 -0.304 0.000 0.986 115 K CA -0.980 55.122 56.287 -0.307 0.000 0.880 115 K CB 1.181 33.348 32.500 -0.555 0.000 1.474 115 K HN 0.024 nan 8.250 nan 0.000 0.433 116 Y N -0.387 119.919 120.300 0.010 0.000 4.929 116 Y HA -0.304 4.246 4.550 0.000 0.000 0.253 116 Y C 1.039 176.939 175.900 0.000 0.000 0.946 116 Y CA 0.817 58.920 58.100 0.005 0.000 1.905 116 Y CB -1.782 36.681 38.460 0.006 0.000 1.400 116 Y HN 1.061 nan 8.280 nan 0.000 0.531 117 G N -0.386 108.466 108.800 0.085 0.000 2.184 117 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 117 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 117 G C 0.125 175.066 174.900 0.068 0.000 0.975 117 G CA 0.391 45.525 45.100 0.055 0.000 0.642 117 G HN 1.320 nan 8.290 nan 0.000 0.536 118 V N -1.722 118.261 119.914 0.115 0.000 2.583 118 V HA 0.688 4.808 4.120 0.000 0.000 0.287 118 V C 0.626 176.762 176.094 0.069 0.000 1.051 118 V CA -1.607 60.756 62.300 0.104 0.000 1.010 118 V CB 1.316 33.223 31.823 0.140 0.000 0.988 118 V HN 0.209 nan 8.190 nan 0.000 0.478 119 K N 3.422 123.850 120.400 0.046 0.000 2.382 119 K HA 0.216 4.536 4.320 0.000 0.000 0.275 119 K C 0.245 176.865 176.600 0.034 0.000 1.009 119 K CA -0.221 56.085 56.287 0.032 0.000 0.970 119 K CB 0.341 32.854 32.500 0.022 0.000 0.934 119 K HN 0.819 nan 8.250 nan 0.000 0.479 120 R N 3.949 124.465 120.500 0.027 0.000 2.298 120 R HA 0.176 4.516 4.340 0.000 0.000 0.310 120 R C -2.385 173.926 176.300 0.019 0.000 1.068 120 R CA -1.465 54.650 56.100 0.024 0.000 0.957 120 R CB 0.180 30.491 30.300 0.019 0.000 1.003 120 R HN 0.356 nan 8.270 nan 0.000 0.454 121 P HA 0.203 nan 4.420 nan 0.000 0.293 121 P C -0.175 177.131 177.300 0.011 0.000 1.313 121 P CA -0.536 62.572 63.100 0.013 0.000 0.787 121 P CB 1.179 32.886 31.700 0.013 0.000 0.910 122 K N 1.982 122.388 120.400 0.009 0.000 2.063 122 K HA -0.046 4.274 4.320 0.000 0.000 0.208 122 K C 1.217 177.821 176.600 0.007 0.000 1.048 122 K CA 1.186 57.477 56.287 0.007 0.000 0.928 122 K CB -0.759 31.744 32.500 0.006 0.000 0.713 122 K HN 0.540 nan 8.250 nan 0.000 0.442 123 A N 0.000 122.824 122.820 0.006 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.040 52.037 0.006 0.000 0.836 123 A CB 0.000 19.003 19.000 0.005 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486