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 2aw7_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 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 T N -0.107 114.447 114.554 0.000 0.000 2.898 2 T HA 0.443 4.793 4.350 0.000 0.000 0.301 2 T C 1.265 175.965 174.700 0.000 0.000 1.049 2 T CA 0.164 62.265 62.100 0.000 0.000 1.095 2 T CB 1.308 70.177 68.868 0.000 0.000 0.976 2 T HN 0.720 nan 8.240 nan 0.000 0.539 3 V N 1.741 121.656 119.914 0.000 0.000 2.332 3 V HA -0.211 3.909 4.120 0.000 0.000 0.248 3 V C 2.809 178.904 176.094 0.001 0.000 1.055 3 V CA 2.110 64.410 62.300 0.000 0.000 1.038 3 V CB -1.199 30.625 31.823 0.000 0.000 0.651 3 V HN 0.880 nan 8.190 nan 0.000 0.450 4 N N -0.078 118.623 118.700 0.000 0.000 2.184 4 N HA -0.235 4.505 4.740 0.000 0.000 0.190 4 N C 1.893 177.404 175.510 0.001 0.000 1.011 4 N CA 1.769 54.820 53.050 0.001 0.000 0.867 4 N CB -0.170 38.318 38.487 0.000 0.000 0.993 4 N HN 0.656 nan 8.380 nan 0.000 0.433 5 Q N -0.560 119.241 119.800 0.001 0.000 2.033 5 Q HA 0.085 4.425 4.340 0.000 0.000 0.196 5 Q C 2.041 178.041 176.000 0.001 0.000 0.970 5 Q CA 0.700 56.503 55.803 0.001 0.000 0.828 5 Q CB -0.114 28.624 28.738 0.001 0.000 0.895 5 Q HN 0.338 nan 8.270 nan 0.000 0.440 6 L N 0.593 121.817 121.223 0.001 0.000 2.261 6 L HA -0.157 4.183 4.340 0.000 0.000 0.216 6 L C 2.233 179.104 176.870 0.001 0.000 1.114 6 L CA 0.657 55.497 54.840 0.001 0.000 0.777 6 L CB -0.484 41.576 42.059 0.001 0.000 0.910 6 L HN 0.137 nan 8.230 nan 0.000 0.440 7 V N -0.392 119.522 119.914 0.001 0.000 2.453 7 V HA -0.224 3.896 4.120 0.000 0.000 0.247 7 V C 2.585 178.679 176.094 0.001 0.000 1.048 7 V CA 1.477 63.778 62.300 0.001 0.000 1.049 7 V CB -0.365 31.459 31.823 0.001 0.000 0.672 7 V HN 0.366 nan 8.190 nan 0.000 0.457 8 R N 0.548 121.048 120.500 0.001 0.000 2.060 8 R HA 0.044 4.384 4.340 0.000 0.000 0.218 8 R C 1.310 177.611 176.300 0.001 0.000 1.200 8 R CA 1.068 57.168 56.100 0.001 0.000 0.935 8 R CB -0.086 30.215 30.300 0.001 0.000 0.814 8 R HN 0.225 nan 8.270 nan 0.000 0.460 9 K N 1.091 121.491 120.400 0.001 0.000 2.357 9 K HA 0.239 4.559 4.320 0.000 0.000 0.251 9 K C -2.328 174.273 176.600 0.001 0.000 1.069 9 K CA -1.951 54.337 56.287 0.001 0.000 0.994 9 K CB 1.253 33.754 32.500 0.001 0.000 1.411 9 K HN -0.027 nan 8.250 nan 0.000 0.450 10 P HA -0.102 nan 4.420 nan 0.000 0.271 10 P C -0.904 176.397 177.300 0.001 0.000 1.382 10 P CA 0.366 63.467 63.100 0.001 0.000 0.790 10 P CB 0.357 32.058 31.700 0.001 0.000 1.380 11 R N -1.166 119.335 120.500 0.001 0.000 2.500 11 R HA 0.639 4.979 4.340 0.000 0.000 0.299 11 R C -1.103 175.198 176.300 0.002 0.000 1.038 11 R CA -0.598 55.503 56.100 0.001 0.000 0.903 11 R CB 1.772 32.073 30.300 0.001 0.000 1.177 11 R HN 0.329 nan 8.270 nan 0.000 0.455 12 A N 2.981 125.802 122.820 0.002 0.000 2.362 12 A HA 0.302 4.622 4.320 0.000 0.000 0.276 12 A C 0.656 178.241 177.584 0.002 0.000 1.153 12 A CA -0.432 51.607 52.037 0.002 0.000 0.813 12 A CB 0.595 19.596 19.000 0.003 0.000 1.081 12 A HN 0.694 nan 8.150 nan 0.000 0.507 13 R N 1.240 121.741 120.500 0.002 0.000 2.155 13 R HA 0.058 4.398 4.340 0.000 0.000 0.215 13 R C 0.683 176.985 176.300 0.003 0.000 1.123 13 R CA 2.052 58.153 56.100 0.002 0.000 0.882 13 R CB -0.231 30.070 30.300 0.002 0.000 0.789 13 R HN 0.872 nan 8.270 nan 0.000 0.452 14 K N -2.177 118.225 120.400 0.003 0.000 2.931 14 K HA 0.072 4.392 4.320 0.000 0.000 0.292 14 K C -1.518 175.085 176.600 0.005 0.000 1.077 14 K CA -0.417 55.872 56.287 0.004 0.000 0.829 14 K CB 0.512 33.014 32.500 0.003 0.000 1.488 14 K HN -0.006 nan 8.250 nan 0.000 0.358 15 V N 1.371 121.288 119.914 0.006 0.000 2.435 15 V HA 0.421 4.541 4.120 0.000 0.000 0.263 15 V C 0.670 176.769 176.094 0.008 0.000 1.087 15 V CA -0.273 62.031 62.300 0.007 0.000 1.253 15 V CB -0.031 31.797 31.823 0.009 0.000 1.462 15 V HN 0.802 nan 8.190 nan 0.000 0.547 16 A N 2.739 125.563 122.820 0.007 0.000 2.507 16 A HA 0.525 4.845 4.320 0.000 0.000 0.235 16 A C 0.354 177.943 177.584 0.010 0.000 1.070 16 A CA 0.328 52.369 52.037 0.007 0.000 0.768 16 A CB 0.367 19.371 19.000 0.005 0.000 1.011 16 A HN 0.725 nan 8.150 nan 0.000 0.502 17 K N 0.525 120.932 120.400 0.012 0.000 2.395 17 K HA 0.610 4.930 4.320 0.000 0.000 0.245 17 K C -0.324 176.285 176.600 0.015 0.000 1.017 17 K CA -0.543 55.754 56.287 0.016 0.000 0.852 17 K CB 1.676 34.190 32.500 0.022 0.000 1.311 17 K HN 0.548 nan 8.250 nan 0.000 0.452 18 S N 0.238 115.949 115.700 0.019 0.000 2.554 18 S HA 0.176 4.646 4.470 0.000 0.000 0.278 18 S C 0.038 174.659 174.600 0.035 0.000 1.242 18 S CA -0.579 57.633 58.200 0.020 0.000 1.051 18 S CB 0.337 63.544 63.200 0.013 0.000 0.986 18 S HN 0.562 nan 8.310 nan 0.000 0.502 19 N N 1.711 120.432 118.700 0.034 0.000 2.515 19 N HA 0.059 4.799 4.740 0.000 0.000 0.191 19 N C -0.171 175.393 175.510 0.090 0.000 1.182 19 N CA 0.475 53.548 53.050 0.039 0.000 0.879 19 N CB 0.161 38.658 38.487 0.018 0.000 0.984 19 N HN 0.517 nan 8.380 nan 0.000 0.453 20 V N -1.948 118.045 119.914 0.132 0.000 2.558 20 V HA 0.395 4.515 4.120 0.000 0.000 0.261 20 V C -2.701 173.476 176.094 0.140 0.000 0.958 20 V CA -1.740 60.744 62.300 0.307 0.000 0.852 20 V CB 1.408 33.371 31.823 0.233 0.000 1.067 20 V HN -0.087 nan 8.190 nan 0.000 0.468 21 P HA 0.255 nan 4.420 nan 0.000 0.235 21 P C 0.811 177.981 177.300 -0.216 0.000 1.765 21 P CA 0.376 63.483 63.100 0.012 0.000 1.034 21 P CB 0.863 32.622 31.700 0.098 0.000 1.984 22 A N 2.473 125.107 122.820 -0.310 0.000 2.278 22 A HA 0.209 4.529 4.320 0.000 0.000 0.212 22 A C 0.727 178.070 177.584 -0.402 0.000 1.213 22 A CA -0.222 51.517 52.037 -0.496 0.000 0.840 22 A CB -0.858 17.838 19.000 -0.506 0.000 0.866 22 A HN 0.447 nan 8.150 nan 0.000 0.489 23 L N -2.187 118.857 121.223 -0.299 0.000 0.591 23 L HA -0.310 4.030 4.340 0.000 0.000 0.356 23 L C 0.760 177.562 176.870 -0.114 0.000 1.007 23 L CA 1.651 56.393 54.840 -0.163 0.000 1.223 23 L CB -0.623 41.348 42.059 -0.146 0.000 0.022 23 L HN 0.764 nan 8.230 nan 0.000 0.093 24 E N 0.730 120.896 120.200 -0.056 0.000 3.449 24 E HA -0.336 4.014 4.350 0.000 0.000 0.289 24 E C 0.775 177.343 176.600 -0.053 0.000 0.870 24 E CA 1.353 57.727 56.400 -0.044 0.000 0.946 24 E CB -1.140 28.534 29.700 -0.044 0.000 1.476 24 E HN 2.096 nan 8.360 nan 0.000 0.466 25 A N -0.967 121.811 122.820 -0.070 0.000 2.362 25 A HA -0.277 4.043 4.320 0.000 0.000 0.290 25 A C 0.432 177.975 177.584 -0.068 0.000 1.441 25 A CA 1.319 53.316 52.037 -0.067 0.000 0.743 25 A CB -2.521 16.454 19.000 -0.043 0.000 1.125 25 A HN 0.631 nan 8.150 nan 0.000 0.378 26 C N -0.626 118.619 119.300 -0.090 0.000 2.486 26 C HA 0.821 5.281 4.460 0.000 0.000 0.348 26 C C 0.182 175.117 174.990 -0.093 0.000 1.203 26 C CA -0.861 58.109 59.018 -0.081 0.000 1.911 26 C CB 1.001 28.693 27.740 -0.079 0.000 2.340 26 C HN 0.635 nan 8.230 nan 0.000 0.511 27 P HA -0.061 nan 4.420 nan 0.000 0.220 27 P C -0.070 177.179 177.300 -0.085 0.000 1.148 27 P CA 1.741 64.799 63.100 -0.070 0.000 0.803 27 P CB 0.304 31.974 31.700 -0.050 0.000 0.782 28 Q N -1.796 117.949 119.800 -0.092 0.000 2.685 28 Q HA 0.648 4.988 4.340 0.000 0.000 0.301 28 Q C -1.347 174.589 176.000 -0.107 0.000 0.924 28 Q CA -0.859 54.884 55.803 -0.100 0.000 0.755 28 Q CB 1.536 30.236 28.738 -0.062 0.000 1.470 28 Q HN -0.266 nan 8.270 nan 0.000 0.434 29 K N -0.207 120.130 120.400 -0.105 0.000 2.532 29 K HA 0.538 4.858 4.320 0.000 0.000 0.265 29 K C -1.112 175.462 176.600 -0.044 0.000 0.948 29 K CA -0.516 55.718 56.287 -0.088 0.000 0.842 29 K CB 3.021 35.437 32.500 -0.140 0.000 1.392 29 K HN 0.577 nan 8.250 nan 0.000 0.436 30 R N 0.111 120.600 120.500 -0.020 0.000 2.527 30 R HA 0.808 5.148 4.340 0.000 0.000 0.243 30 R C -0.592 175.722 176.300 0.023 0.000 1.206 30 R CA -0.255 55.847 56.100 0.003 0.000 1.134 30 R CB 1.123 31.427 30.300 0.007 0.000 1.347 30 R HN 0.796 nan 8.270 nan 0.000 0.580 31 G N -0.888 107.933 108.800 0.035 0.000 2.361 31 G HA2 0.222 4.182 3.960 0.000 0.000 0.299 31 G HA3 0.222 4.182 3.960 0.000 0.000 0.299 31 G C -0.566 174.367 174.900 0.055 0.000 1.544 31 G CA -0.706 44.425 45.100 0.053 0.000 0.860 31 G HN 0.400 nan 8.290 nan 0.000 0.610 32 V N -0.652 119.301 119.914 0.065 0.000 2.337 32 V HA 0.434 4.554 4.120 0.000 0.000 0.182 32 V C 1.100 177.236 176.094 0.069 0.000 1.020 32 V CA 0.722 63.067 62.300 0.074 0.000 1.223 32 V CB -0.001 31.877 31.823 0.092 0.000 0.750 32 V HN 1.315 nan 8.190 nan 0.000 0.463 33 C N 0.087 119.428 119.300 0.069 0.000 2.782 33 C HA 0.169 4.630 4.460 0.000 0.000 0.385 33 C C 1.402 176.402 174.990 0.017 0.000 0.901 33 C CA -0.209 58.832 59.018 0.038 0.000 1.234 33 C CB -0.616 27.132 27.740 0.012 0.000 1.497 33 C HN 0.836 nan 8.230 nan 0.000 0.530 34 T N 0.660 115.233 114.554 0.032 0.000 2.737 34 T HA -0.098 4.252 4.350 0.000 0.000 0.269 34 T C 1.005 175.681 174.700 -0.040 0.000 1.040 34 T CA 1.407 63.518 62.100 0.019 0.000 1.142 34 T CB 0.136 69.027 68.868 0.038 0.000 0.861 34 T HN 0.639 nan 8.240 nan 0.000 0.456 35 R N -0.726 119.738 120.500 -0.060 0.000 2.741 35 R HA 0.442 4.782 4.340 0.000 0.000 0.276 35 R C -1.578 174.647 176.300 -0.125 0.000 1.028 35 R CA -0.591 55.409 56.100 -0.168 0.000 0.865 35 R CB 1.636 31.801 30.300 -0.225 0.000 1.268 35 R HN 0.101 nan 8.270 nan 0.000 0.475 36 V N -1.234 118.554 119.914 -0.209 0.000 2.656 36 V HA 0.494 4.614 4.120 0.000 0.000 0.312 36 V C -0.215 175.886 176.094 0.011 0.000 1.181 36 V CA -0.705 61.569 62.300 -0.043 0.000 1.250 36 V CB -0.274 31.556 31.823 0.013 0.000 1.468 36 V HN 0.590 nan 8.190 nan 0.000 0.651 37 Y N 1.346 121.686 120.300 0.067 0.000 2.330 37 Y HA 0.658 5.208 4.550 0.000 0.000 0.387 37 Y C 1.322 177.260 175.900 0.064 0.000 1.365 37 Y CA 0.328 58.462 58.100 0.058 0.000 1.828 37 Y CB 1.202 39.686 38.460 0.039 0.000 1.696 37 Y HN 0.539 nan 8.280 nan 0.000 0.616 38 T N -1.362 113.350 114.554 0.263 0.000 2.991 38 T HA 0.469 4.819 4.350 0.000 0.000 0.303 38 T C -0.717 174.023 174.700 0.067 0.000 1.015 38 T CA -0.911 61.271 62.100 0.137 0.000 1.007 38 T CB 1.114 70.052 68.868 0.117 0.000 1.034 38 T HN 0.692 nan 8.240 nan 0.000 0.446 39 T N -0.366 114.216 114.554 0.047 0.000 2.938 39 T HA 0.790 5.140 4.350 0.000 0.000 0.285 39 T C 0.296 174.993 174.700 -0.005 0.000 1.028 39 T CA -0.569 61.536 62.100 0.009 0.000 1.005 39 T CB 1.475 70.347 68.868 0.007 0.000 1.157 39 T HN 1.045 nan 8.240 nan 0.000 0.550 40 T N 0.482 115.026 114.554 -0.017 0.000 2.829 40 T HA 0.623 4.973 4.350 0.000 0.000 0.282 40 T C -2.383 172.299 174.700 -0.031 0.000 0.990 40 T CA -1.674 60.413 62.100 -0.022 0.000 1.028 40 T CB 0.832 69.687 68.868 -0.020 0.000 0.951 40 T HN 0.633 nan 8.240 nan 0.000 0.460 41 P HA 0.329 nan 4.420 nan 0.000 0.275 41 P C -0.396 176.884 177.300 -0.035 0.000 1.266 41 P CA -0.630 62.442 63.100 -0.046 0.000 0.793 41 P CB 1.051 32.718 31.700 -0.054 0.000 1.074 42 K N -0.107 120.272 120.400 -0.035 0.000 2.760 42 K HA 0.265 4.585 4.320 0.000 0.000 0.285 42 K C 0.483 177.069 176.600 -0.024 0.000 1.016 42 K CA -0.778 55.493 56.287 -0.028 0.000 1.087 42 K CB -0.079 32.405 32.500 -0.028 0.000 1.427 42 K HN 0.236 nan 8.250 nan 0.000 0.524 43 K N -0.232 120.156 120.400 -0.020 0.000 2.413 43 K HA -0.205 4.115 4.320 0.000 0.000 0.244 43 K C -1.673 174.918 176.600 -0.015 0.000 1.515 43 K CA 1.232 57.509 56.287 -0.016 0.000 0.820 43 K CB -1.877 30.613 32.500 -0.017 0.000 0.792 43 K HN 0.615 nan 8.250 nan 0.000 0.941 44 P HA -0.157 nan 4.420 nan 0.000 0.215 44 P C -0.146 177.146 177.300 -0.012 0.000 1.153 44 P CA 1.255 64.348 63.100 -0.011 0.000 0.853 44 P CB -0.317 31.378 31.700 -0.008 0.000 0.788 45 N N 0.585 119.276 118.700 -0.014 0.000 2.217 45 N HA 0.047 4.787 4.740 0.000 0.000 0.268 45 N C -0.297 175.203 175.510 -0.018 0.000 1.290 45 N CA 0.386 53.426 53.050 -0.016 0.000 0.831 45 N CB -0.096 38.377 38.487 -0.023 0.000 1.057 45 N HN 0.030 nan 8.380 nan 0.000 0.481 46 S N 1.003 116.694 115.700 -0.014 0.000 2.383 46 S HA 0.518 4.988 4.470 0.000 0.000 0.196 46 S C -0.740 173.854 174.600 -0.010 0.000 1.364 46 S CA -0.601 57.592 58.200 -0.013 0.000 1.212 46 S CB 0.939 64.132 63.200 -0.011 0.000 1.171 46 S HN 0.700 nan 8.310 nan 0.000 0.456 47 A N 2.427 125.240 122.820 -0.011 0.000 2.486 47 A HA 0.856 5.176 4.320 0.000 0.000 0.277 47 A C -1.099 176.485 177.584 -0.001 0.000 1.282 47 A CA -0.549 51.485 52.037 -0.004 0.000 0.784 47 A CB 0.748 19.747 19.000 -0.002 0.000 1.350 47 A HN 0.531 nan 8.150 nan 0.000 0.454 48 L N 1.336 122.566 121.223 0.011 0.000 2.843 48 L HA 0.294 4.634 4.340 0.000 0.000 0.234 48 L C 0.254 177.147 176.870 0.037 0.000 1.264 48 L CA -0.106 54.747 54.840 0.021 0.000 1.052 48 L CB -0.711 41.365 42.059 0.029 0.000 1.372 48 L HN 0.724 nan 8.230 nan 0.000 0.466 49 R N 1.235 121.748 120.500 0.021 0.000 2.619 49 R HA -0.082 4.258 4.340 0.000 0.000 0.268 49 R C 0.088 176.446 176.300 0.096 0.000 0.990 49 R CA 0.938 57.062 56.100 0.039 0.000 1.092 49 R CB 0.353 30.608 30.300 -0.074 0.000 0.935 49 R HN 0.213 nan 8.270 nan 0.000 0.415 50 K N 2.477 122.987 120.400 0.183 0.000 2.334 50 K HA 0.293 4.613 4.320 0.000 0.000 0.265 50 K C -0.774 175.920 176.600 0.157 0.000 1.039 50 K CA -0.545 55.803 56.287 0.101 0.000 0.920 50 K CB 1.311 33.752 32.500 -0.097 0.000 1.160 50 K HN 0.212 nan 8.250 nan 0.000 0.451 51 V N 0.938 120.942 119.914 0.151 0.000 3.267 51 V HA 0.552 4.672 4.120 0.000 0.000 0.317 51 V C -0.191 175.974 176.094 0.119 0.000 1.131 51 V CA -0.954 61.444 62.300 0.162 0.000 1.031 51 V CB 1.593 33.502 31.823 0.142 0.000 1.159 51 V HN 0.997 nan 8.190 nan 0.000 0.454 52 C N 0.141 119.507 119.300 0.110 0.000 3.135 52 C HA 0.519 4.979 4.460 0.000 0.000 0.428 52 C C -0.712 174.327 174.990 0.082 0.000 0.972 52 C CA -1.028 58.039 59.018 0.083 0.000 1.218 52 C CB 0.351 28.135 27.740 0.074 0.000 1.595 52 C HN 0.918 nan 8.230 nan 0.000 0.576 53 R N 1.799 122.339 120.500 0.067 0.000 2.590 53 R HA 0.587 4.927 4.340 0.000 0.000 0.274 53 R C 0.161 176.505 176.300 0.073 0.000 1.061 53 R CA 0.305 56.450 56.100 0.075 0.000 1.081 53 R CB 1.348 31.686 30.300 0.064 0.000 0.984 53 R HN 1.252 nan 8.270 nan 0.000 0.448 54 V N 0.776 120.748 119.914 0.097 0.000 2.925 54 V HA 0.522 4.642 4.120 0.000 0.000 0.311 54 V C -0.836 175.324 176.094 0.111 0.000 1.104 54 V CA -1.140 61.218 62.300 0.096 0.000 0.954 54 V CB 2.005 33.889 31.823 0.103 0.000 1.022 54 V HN 0.800 nan 8.190 nan 0.000 0.427 55 R N 4.449 125.007 120.500 0.098 0.000 2.346 55 R HA 0.600 4.940 4.340 0.000 0.000 0.309 55 R C -0.335 176.029 176.300 0.106 0.000 1.119 55 R CA -0.616 55.547 56.100 0.105 0.000 1.112 55 R CB 0.330 30.678 30.300 0.081 0.000 1.132 55 R HN 0.925 nan 8.270 nan 0.000 0.538 56 L N 2.208 123.514 121.223 0.139 0.000 2.489 56 L HA -0.057 4.284 4.340 0.000 0.000 0.285 56 L C 1.827 178.759 176.870 0.104 0.000 1.259 56 L CA 0.399 55.308 54.840 0.115 0.000 0.828 56 L CB 0.327 42.467 42.059 0.136 0.000 1.094 56 L HN 0.722 nan 8.230 nan 0.000 0.524 57 T N -2.399 112.197 114.554 0.069 0.000 3.025 57 T HA -0.101 4.249 4.350 0.000 0.000 0.270 57 T C 0.878 175.626 174.700 0.081 0.000 1.126 57 T CA 0.965 63.100 62.100 0.058 0.000 1.105 57 T CB -0.563 68.324 68.868 0.031 0.000 0.884 57 T HN 0.730 nan 8.240 nan 0.000 0.522 58 N N 0.971 119.752 118.700 0.135 0.000 2.538 58 N HA 0.290 5.030 4.740 0.000 0.000 0.291 58 N C 0.762 176.416 175.510 0.241 0.000 1.323 58 N CA -0.401 52.762 53.050 0.188 0.000 0.934 58 N CB -0.326 38.300 38.487 0.232 0.000 1.255 58 N HN 0.413 nan 8.380 nan 0.000 0.509 59 G N 0.404 109.291 108.800 0.145 0.000 2.334 59 G HA2 -0.284 3.676 3.960 0.000 0.000 0.279 59 G HA3 -0.284 3.676 3.960 0.000 0.000 0.279 59 G C -0.999 173.920 174.900 0.030 0.000 0.918 59 G CA 0.051 45.193 45.100 0.071 0.000 1.314 59 G HN 0.466 nan 8.290 nan 0.000 0.463 60 F N 0.488 120.463 119.950 0.042 0.000 2.507 60 F HA 0.379 4.906 4.527 0.000 0.000 0.328 60 F C 0.716 176.557 175.800 0.069 0.000 1.136 60 F CA -1.101 56.935 58.000 0.059 0.000 0.930 60 F CB 1.524 40.568 39.000 0.073 0.000 1.166 60 F HN 0.326 nan 8.300 nan 0.000 0.436 61 E N 4.599 124.901 120.200 0.171 0.000 1.856 61 E HA 0.335 4.685 4.350 0.000 0.000 0.263 61 E C -0.807 175.907 176.600 0.189 0.000 1.137 61 E CA -0.264 56.222 56.400 0.142 0.000 1.007 61 E CB 0.538 30.276 29.700 0.064 0.000 1.117 61 E HN 0.338 nan 8.360 nan 0.000 0.438 62 V N -0.129 119.921 119.914 0.228 0.000 2.715 62 V HA 0.692 4.812 4.120 0.000 0.000 0.310 62 V C 0.048 176.230 176.094 0.146 0.000 1.054 62 V CA -0.747 61.676 62.300 0.205 0.000 0.928 62 V CB 1.631 33.679 31.823 0.374 0.000 1.007 62 V HN 0.501 nan 8.190 nan 0.000 0.437 63 T N 0.953 115.551 114.554 0.074 0.000 2.794 63 T HA 0.680 5.030 4.350 0.000 0.000 0.280 63 T C -0.150 174.608 174.700 0.096 0.000 0.987 63 T CA -0.177 61.972 62.100 0.081 0.000 0.993 63 T CB 1.295 70.196 68.868 0.055 0.000 0.939 63 T HN 1.236 nan 8.240 nan 0.000 0.449 64 S N 2.693 118.484 115.700 0.151 0.000 2.568 64 S HA 0.545 5.015 4.470 0.000 0.000 0.302 64 S C -1.167 173.573 174.600 0.233 0.000 1.082 64 S CA -0.937 57.390 58.200 0.211 0.000 1.009 64 S CB 1.049 64.382 63.200 0.220 0.000 1.069 64 S HN 0.795 nan 8.310 nan 0.000 0.500 65 Y N 3.938 124.325 120.300 0.146 0.000 2.335 65 Y HA 0.573 5.123 4.550 0.000 0.000 0.323 65 Y C -0.288 175.579 175.900 -0.055 0.000 1.224 65 Y CA -1.059 57.077 58.100 0.060 0.000 1.241 65 Y CB 0.588 39.132 38.460 0.140 0.000 1.235 65 Y HN 0.456 nan 8.280 nan 0.000 0.492 66 I N 3.721 123.827 120.570 -0.774 0.000 2.566 66 I HA 0.350 4.520 4.170 0.000 0.000 0.303 66 I C 0.616 176.030 176.117 -1.172 0.000 0.983 66 I CA -0.375 60.465 61.300 -0.767 0.000 1.235 66 I CB 1.112 38.746 38.000 -0.611 0.000 1.386 66 I HN 0.801 nan 8.210 nan 0.000 0.494 67 G N 1.719 110.171 108.800 -0.579 0.000 2.441 67 G HA2 0.571 4.531 3.960 0.000 0.000 0.334 67 G HA3 0.571 4.531 3.960 0.000 0.000 0.334 67 G C 0.231 175.004 174.900 -0.211 0.000 1.161 67 G CA 0.069 44.976 45.100 -0.321 0.000 0.935 67 G HN 1.008 nan 8.290 nan 0.000 0.488 68 G N 0.594 109.199 108.800 -0.325 0.000 2.582 68 G HA2 -0.027 3.933 3.960 0.000 0.000 0.288 68 G HA3 -0.027 3.933 3.960 0.000 0.000 0.288 68 G C -0.194 174.579 174.900 -0.212 0.000 1.247 68 G CA 0.904 45.752 45.100 -0.420 0.000 0.972 68 G HN 1.102 nan 8.290 nan 0.000 0.557 69 E N -0.991 119.126 120.200 -0.138 0.000 2.413 69 E HA 0.582 4.932 4.350 0.000 0.000 0.277 69 E C 0.407 177.014 176.600 0.012 0.000 0.958 69 E CA 0.180 56.552 56.400 -0.046 0.000 0.779 69 E CB 1.181 30.853 29.700 -0.046 0.000 1.278 69 E HN 2.275 nan 8.360 nan 0.000 0.456 70 G N 1.397 110.244 108.800 0.079 0.000 2.137 70 G HA2 -0.275 3.685 3.960 0.000 0.000 0.237 70 G HA3 -0.275 3.685 3.960 0.000 0.000 0.237 70 G C 0.125 175.063 174.900 0.063 0.000 1.002 70 G CA 0.394 45.528 45.100 0.057 0.000 0.702 70 G HN 0.841 nan 8.290 nan 0.000 0.515 71 H N 0.781 119.826 119.070 -0.041 0.000 2.822 71 H HA 0.372 4.928 4.556 0.000 0.000 0.373 71 H C 0.950 176.261 175.328 -0.028 0.000 1.223 71 H CA 0.645 56.669 56.048 -0.039 0.000 1.436 71 H CB 0.583 30.313 29.762 -0.053 0.000 1.439 71 H HN 0.451 nan 8.280 nan 0.000 0.618 72 N N 1.569 120.143 118.700 -0.210 0.000 1.908 72 N HA 0.173 4.913 4.740 0.000 0.000 0.154 72 N C -0.336 175.035 175.510 -0.231 0.000 1.371 72 N CA -0.239 52.662 53.050 -0.249 0.000 1.044 72 N CB 0.244 38.668 38.487 -0.106 0.000 1.216 72 N HN 0.654 nan 8.380 nan 0.000 0.331 73 L N -0.432 120.734 121.223 -0.096 0.000 0.651 73 L HA -0.261 4.079 4.340 0.000 0.000 0.358 73 L C -0.294 176.523 176.870 -0.088 0.000 1.004 73 L CA 0.251 55.061 54.840 -0.051 0.000 1.222 73 L CB -1.032 41.041 42.059 0.024 0.000 0.111 73 L HN 0.651 nan 8.230 nan 0.000 0.117 74 Q N 1.486 121.233 119.800 -0.088 0.000 3.069 74 Q HA 0.288 4.628 4.340 0.000 0.000 0.228 74 Q C 0.807 176.697 176.000 -0.183 0.000 1.131 74 Q CA -0.095 55.629 55.803 -0.132 0.000 0.454 74 Q CB 0.106 28.765 28.738 -0.132 0.000 5.178 74 Q HN 0.693 nan 8.270 nan 0.000 0.289 75 E N 0.459 120.474 120.200 -0.308 0.000 2.112 75 E HA -0.042 4.308 4.350 0.000 0.000 0.190 75 E C -0.076 176.193 176.600 -0.552 0.000 0.979 75 E CA 1.238 57.326 56.400 -0.519 0.000 0.814 75 E CB 0.086 29.298 29.700 -0.813 0.000 0.762 75 E HN 0.336 nan 8.360 nan 0.000 0.460 76 H N -0.095 118.965 119.070 -0.017 0.000 2.569 76 H HA 0.524 5.080 4.556 0.000 0.000 0.247 76 H C -0.875 174.450 175.328 -0.006 0.000 1.346 76 H CA -0.650 55.394 56.048 -0.008 0.000 1.502 76 H CB 0.565 30.323 29.762 -0.006 0.000 1.512 76 H HN -0.106 nan 8.280 nan 0.000 0.502 77 S N 2.165 117.904 115.700 0.065 0.000 2.577 77 S HA 0.157 4.627 4.470 0.000 0.000 0.294 77 S C 0.615 175.242 174.600 0.045 0.000 1.161 77 S CA -0.619 57.606 58.200 0.042 0.000 1.143 77 S CB 1.256 64.465 63.200 0.014 0.000 0.991 77 S HN 0.269 nan 8.310 nan 0.000 0.475 78 V N 6.101 126.042 119.914 0.045 0.000 2.442 78 V HA 0.007 4.127 4.120 0.000 0.000 0.272 78 V C 0.569 176.680 176.094 0.029 0.000 0.989 78 V CA 0.574 62.895 62.300 0.037 0.000 1.123 78 V CB -1.519 30.322 31.823 0.028 0.000 1.008 78 V HN 0.746 nan 8.190 nan 0.000 0.469 79 I N 3.097 123.686 120.570 0.032 0.000 3.540 79 I HA 0.842 5.012 4.170 0.000 0.000 0.288 79 I C -0.877 175.253 176.117 0.021 0.000 1.169 79 I CA -1.349 59.967 61.300 0.027 0.000 1.038 79 I CB 2.105 40.126 38.000 0.035 0.000 1.338 79 I HN 0.349 nan 8.210 nan 0.000 0.507 80 L N 2.457 123.690 121.223 0.016 0.000 2.406 80 L HA 0.548 4.888 4.340 0.000 0.000 0.272 80 L C -0.978 175.896 176.870 0.008 0.000 0.980 80 L CA -0.449 54.394 54.840 0.005 0.000 0.831 80 L CB 1.473 43.530 42.059 -0.004 0.000 1.253 80 L HN 0.412 nan 8.230 nan 0.000 0.406 81 I N 4.531 125.099 120.570 -0.003 0.000 2.519 81 I HA 0.266 4.436 4.170 0.000 0.000 0.287 81 I C 1.238 177.335 176.117 -0.034 0.000 1.047 81 I CA 0.221 61.522 61.300 0.001 0.000 1.381 81 I CB 1.252 39.232 38.000 -0.033 0.000 1.417 81 I HN 0.811 nan 8.210 nan 0.000 0.540 82 R N 3.625 124.132 120.500 0.012 0.000 2.195 82 R HA 0.251 4.591 4.340 0.000 0.000 0.197 82 R C 0.455 176.735 176.300 -0.034 0.000 0.990 82 R CA 0.752 56.850 56.100 -0.004 0.000 1.048 82 R CB 0.432 30.760 30.300 0.047 0.000 0.997 82 R HN 0.897 nan 8.270 nan 0.000 0.502 83 G N -0.560 108.247 108.800 0.012 0.000 3.445 83 G HA2 0.140 4.100 3.960 0.000 0.000 0.680 83 G HA3 0.140 4.100 3.960 0.000 0.000 0.680 83 G C -0.223 174.705 174.900 0.047 0.000 0.972 83 G CA -0.319 44.796 45.100 0.024 0.000 0.798 83 G HN 0.663 nan 8.290 nan 0.000 0.461 84 G N 2.337 111.166 108.800 0.049 0.000 1.930 84 G HA2 0.574 4.534 3.960 0.000 0.000 0.286 84 G HA3 0.574 4.534 3.960 0.000 0.000 0.286 84 G C 0.001 174.736 174.900 -0.275 0.000 2.113 84 G CA -0.451 44.549 45.100 -0.166 0.000 0.875 84 G HN 0.777 nan 8.290 nan 0.000 0.543 85 R N -0.137 120.288 120.500 -0.124 0.000 2.862 85 R HA 0.267 4.607 4.340 0.000 0.000 0.267 85 R C -0.224 175.997 176.300 -0.131 0.000 0.995 85 R CA 0.153 56.184 56.100 -0.115 0.000 1.140 85 R CB 0.679 30.936 30.300 -0.072 0.000 1.031 85 R HN 0.244 nan 8.270 nan 0.000 0.459 86 V N 2.057 121.924 119.914 -0.078 0.000 2.380 86 V HA 0.103 4.223 4.120 0.000 0.000 0.286 86 V C 0.143 176.198 176.094 -0.065 0.000 1.015 86 V CA -0.640 61.628 62.300 -0.053 0.000 0.834 86 V CB 1.375 33.155 31.823 -0.073 0.000 1.009 86 V HN 0.634 nan 8.190 nan 0.000 0.428 87 K N 3.210 123.581 120.400 -0.047 0.000 2.408 87 K HA 0.159 4.479 4.320 0.000 0.000 0.231 87 K C -0.068 176.502 176.600 -0.051 0.000 1.261 87 K CA 0.509 56.771 56.287 -0.042 0.000 1.193 87 K CB -0.171 32.313 32.500 -0.026 0.000 1.431 87 K HN 0.790 nan 8.250 nan 0.000 0.243 88 D N 0.315 120.673 120.400 -0.069 0.000 2.284 88 D HA 0.060 4.700 4.640 0.000 0.000 0.708 88 D C -1.416 174.833 176.300 -0.085 0.000 0.639 88 D CA -0.177 53.778 54.000 -0.075 0.000 1.234 88 D CB 0.356 41.101 40.800 -0.091 0.000 1.368 88 D HN 0.172 nan 8.370 nan 0.000 0.350 89 L N 2.783 123.948 121.223 -0.096 0.000 2.345 89 L HA 0.459 4.799 4.340 0.000 0.000 0.274 89 L C -2.401 174.432 176.870 -0.062 0.000 0.999 89 L CA -1.489 53.300 54.840 -0.085 0.000 0.849 89 L CB 1.225 43.215 42.059 -0.115 0.000 1.220 89 L HN -0.093 nan 8.230 nan 0.000 0.422 90 P HA 0.253 nan 4.420 nan 0.000 0.271 90 P C 0.746 178.024 177.300 -0.037 0.000 1.380 90 P CA 0.484 63.560 63.100 -0.040 0.000 0.992 90 P CB 1.084 32.766 31.700 -0.031 0.000 1.230 91 G N 2.353 111.122 108.800 -0.051 0.000 2.705 91 G HA2 -0.156 3.804 3.960 0.000 0.000 0.193 91 G HA3 -0.156 3.804 3.960 0.000 0.000 0.193 91 G C -0.264 174.586 174.900 -0.084 0.000 1.015 91 G CA -0.420 44.648 45.100 -0.053 0.000 0.743 91 G HN 0.404 nan 8.290 nan 0.000 0.476 92 V N 2.419 122.291 119.914 -0.071 0.000 2.389 92 V HA 0.487 4.607 4.120 0.000 0.000 0.264 92 V C 1.127 177.142 176.094 -0.131 0.000 1.049 92 V CA 0.463 62.722 62.300 -0.068 0.000 0.932 92 V CB 0.929 32.755 31.823 0.004 0.000 1.011 92 V HN 0.493 nan 8.190 nan 0.000 0.475 93 R N 2.977 123.300 120.500 -0.295 0.000 2.419 93 R HA 0.368 4.708 4.340 0.000 0.000 0.235 93 R C -0.126 176.047 176.300 -0.211 0.000 0.899 93 R CA 0.016 55.905 56.100 -0.351 0.000 1.048 93 R CB 0.056 30.033 30.300 -0.538 0.000 1.182 93 R HN 0.642 nan 8.270 nan 0.000 0.544 94 Y N -0.891 119.425 120.300 0.025 0.000 2.659 94 Y HA 0.540 5.090 4.550 0.000 0.000 0.333 94 Y C 0.270 176.275 175.900 0.176 0.000 1.064 94 Y CA -1.469 56.649 58.100 0.030 0.000 1.141 94 Y CB 1.754 40.236 38.460 0.038 0.000 1.316 94 Y HN -0.166 nan 8.280 nan 0.000 0.509 95 H N -0.794 118.419 119.070 0.237 0.000 2.834 95 H HA 0.411 4.967 4.556 0.000 0.000 0.369 95 H C -1.080 174.296 175.328 0.079 0.000 1.174 95 H CA -1.144 54.991 56.048 0.146 0.000 1.165 95 H CB 2.456 32.283 29.762 0.109 0.000 1.820 95 H HN 0.619 nan 8.280 nan 0.000 0.558 96 T N -0.490 114.129 114.554 0.109 0.000 2.772 96 T HA 0.237 4.587 4.350 0.000 0.000 0.288 96 T C 0.180 174.878 174.700 -0.002 0.000 0.994 96 T CA -1.066 61.058 62.100 0.040 0.000 0.951 96 T CB 0.414 69.287 68.868 0.009 0.000 0.933 96 T HN 0.441 nan 8.240 nan 0.000 0.447 97 V N 1.424 121.343 119.914 0.008 0.000 2.500 97 V HA 0.163 4.283 4.120 0.000 0.000 0.267 97 V C 1.011 177.097 176.094 -0.014 0.000 0.977 97 V CA -0.455 61.837 62.300 -0.012 0.000 1.151 97 V CB -1.220 30.596 31.823 -0.012 0.000 1.013 97 V HN 0.864 nan 8.190 nan 0.000 0.467 98 R N 4.611 125.099 120.500 -0.021 0.000 3.955 98 R HA 0.357 4.697 4.340 0.000 0.000 0.170 98 R C 1.141 177.451 176.300 0.017 0.000 1.821 98 R CA 0.759 56.865 56.100 0.010 0.000 1.329 98 R CB -0.683 29.654 30.300 0.062 0.000 1.345 98 R HN 1.064 nan 8.270 nan 0.000 0.763 99 G N -0.863 107.942 108.800 0.008 0.000 4.276 99 G HA2 0.104 4.064 3.960 0.000 0.000 0.178 99 G HA3 0.104 4.064 3.960 0.000 0.000 0.178 99 G C -0.044 174.858 174.900 0.003 0.000 0.785 99 G CA 0.072 45.176 45.100 0.007 0.000 0.853 99 G HN 0.586 nan 8.290 nan 0.000 0.428 100 A N 0.527 123.348 122.820 0.001 0.000 2.240 100 A HA 0.838 5.158 4.320 0.000 0.000 0.292 100 A C 1.505 179.092 177.584 0.005 0.000 1.121 100 A CA 0.107 52.144 52.037 0.000 0.000 0.851 100 A CB -0.003 18.995 19.000 -0.003 0.000 1.167 100 A HN 0.937 nan 8.150 nan 0.000 0.503 101 L N -1.180 120.046 121.223 0.004 0.000 4.981 101 L HA -0.399 3.941 4.340 0.000 0.000 0.053 101 L C 1.408 178.283 176.870 0.009 0.000 2.270 101 L CA 1.520 56.364 54.840 0.007 0.000 1.928 101 L CB -0.878 41.186 42.059 0.009 0.000 2.459 101 L HN 0.783 nan 8.230 nan 0.000 0.798 102 D N -0.154 120.253 120.400 0.013 0.000 2.264 102 D HA -0.033 4.607 4.640 0.000 0.000 0.208 102 D C 1.063 177.371 176.300 0.014 0.000 0.966 102 D CA 1.399 55.406 54.000 0.012 0.000 0.864 102 D CB -0.386 40.423 40.800 0.016 0.000 0.933 102 D HN 0.616 nan 8.370 nan 0.000 0.499 103 C N 2.953 122.264 119.300 0.017 0.000 2.669 103 C HA 0.354 4.814 4.460 0.000 0.000 0.380 103 C C 1.619 176.620 174.990 0.019 0.000 1.145 103 C CA -1.599 57.432 59.018 0.022 0.000 1.349 103 C CB -2.224 25.527 27.740 0.019 0.000 1.941 103 C HN 0.117 nan 8.230 nan 0.000 0.559 104 S N 3.258 118.970 115.700 0.020 0.000 2.695 104 S HA 0.543 5.013 4.470 0.000 0.000 0.250 104 S C 0.392 175.008 174.600 0.027 0.000 1.355 104 S CA 0.392 58.603 58.200 0.018 0.000 0.965 104 S CB 0.178 63.385 63.200 0.012 0.000 0.987 104 S HN 1.433 nan 8.310 nan 0.000 0.576 105 G N -0.948 107.869 108.800 0.029 0.000 2.591 105 G HA2 0.548 4.508 3.960 0.000 0.000 0.306 105 G HA3 0.548 4.508 3.960 0.000 0.000 0.306 105 G C -0.773 174.152 174.900 0.041 0.000 1.334 105 G CA -0.892 44.235 45.100 0.045 0.000 0.981 105 G HN 0.786 nan 8.290 nan 0.000 0.491 106 V N 2.570 122.514 119.914 0.049 0.000 2.843 106 V HA 0.073 4.193 4.120 0.000 0.000 0.305 106 V C 0.852 176.952 176.094 0.011 0.000 1.120 106 V CA 0.202 62.508 62.300 0.010 0.000 1.254 106 V CB 0.806 32.602 31.823 -0.045 0.000 0.901 106 V HN 0.870 nan 8.190 nan 0.000 0.503 107 K N 3.352 123.750 120.400 -0.003 0.000 2.139 107 K HA 0.267 4.587 4.320 0.000 0.000 0.243 107 K C 0.118 176.713 176.600 -0.008 0.000 0.983 107 K CA -0.219 56.068 56.287 -0.001 0.000 0.890 107 K CB 1.404 33.903 32.500 -0.002 0.000 1.090 107 K HN 0.660 nan 8.250 nan 0.000 0.445 108 D N -0.401 119.997 120.400 -0.003 0.000 2.978 108 D HA -0.151 4.489 4.640 0.000 0.000 0.205 108 D C -0.419 175.878 176.300 -0.005 0.000 1.093 108 D CA 1.012 55.009 54.000 -0.005 0.000 1.006 108 D CB -0.416 40.378 40.800 -0.011 0.000 1.116 108 D HN 0.566 nan 8.370 nan 0.000 0.419 109 R N 0.079 120.578 120.500 -0.000 0.000 2.441 109 R HA 0.330 4.670 4.340 0.000 0.000 0.284 109 R C 1.134 177.448 176.300 0.023 0.000 1.070 109 R CA 0.251 56.356 56.100 0.008 0.000 1.047 109 R CB 1.039 31.352 30.300 0.022 0.000 1.016 109 R HN -0.056 nan 8.270 nan 0.000 0.477 110 K N 1.063 121.478 120.400 0.026 0.000 2.556 110 K HA 0.069 4.389 4.320 0.000 0.000 0.201 110 K C 1.361 177.982 176.600 0.035 0.000 1.423 110 K CA 0.144 56.447 56.287 0.027 0.000 1.010 110 K CB 0.141 32.651 32.500 0.017 0.000 1.409 110 K HN 0.326 nan 8.250 nan 0.000 0.538 111 Q N 0.968 120.791 119.800 0.039 0.000 1.596 111 Q HA 0.120 4.460 4.340 0.000 0.000 0.476 111 Q C 0.562 176.600 176.000 0.064 0.000 0.959 111 Q CA 1.718 57.548 55.803 0.046 0.000 0.901 111 Q CB -0.302 28.464 28.738 0.046 0.000 0.932 111 Q HN 0.303 nan 8.270 nan 0.000 0.389 112 A N 0.923 123.804 122.820 0.101 0.000 2.626 112 A HA -0.023 4.297 4.320 0.000 0.000 0.238 112 A C 1.009 178.672 177.584 0.130 0.000 1.641 112 A CA 0.213 52.322 52.037 0.120 0.000 1.449 112 A CB -0.662 18.459 19.000 0.202 0.000 0.888 112 A HN 0.365 nan 8.150 nan 0.000 0.628 113 R N -0.122 120.428 120.500 0.085 0.000 2.112 113 R HA -0.181 4.159 4.340 0.000 0.000 0.242 113 R C 2.518 178.843 176.300 0.042 0.000 1.137 113 R CA 1.837 57.980 56.100 0.072 0.000 0.944 113 R CB -0.456 29.869 30.300 0.042 0.000 0.857 113 R HN 0.624 nan 8.270 nan 0.000 0.435 114 S N 0.528 116.233 115.700 0.007 0.000 2.378 114 S HA -0.185 4.285 4.470 0.000 0.000 0.229 114 S C 0.448 175.005 174.600 -0.073 0.000 1.052 114 S CA 1.467 59.652 58.200 -0.026 0.000 1.084 114 S CB -0.074 63.106 63.200 -0.033 0.000 0.950 114 S HN 0.202 nan 8.310 nan 0.000 0.440 115 K N -0.301 120.013 120.400 -0.144 0.000 2.237 115 K HA 0.236 4.556 4.320 0.000 0.000 0.270 115 K C -0.388 176.012 176.600 -0.333 0.000 1.015 115 K CA 0.140 56.182 56.287 -0.408 0.000 0.949 115 K CB 0.129 32.205 32.500 -0.708 0.000 0.976 115 K HN 0.464 nan 8.250 nan 0.000 0.472 116 Y N -0.977 119.308 120.300 -0.026 0.000 3.790 116 Y HA -0.226 4.324 4.550 0.000 0.000 0.226 116 Y C 0.765 176.650 175.900 -0.025 0.000 1.257 116 Y CA 0.162 58.239 58.100 -0.038 0.000 1.765 116 Y CB -2.444 35.993 38.460 -0.038 0.000 1.552 116 Y HN 0.971 nan 8.280 nan 0.000 0.650 117 G N 0.422 109.247 108.800 0.042 0.000 2.696 117 G HA2 0.018 3.978 3.960 0.000 0.000 0.342 117 G HA3 0.018 3.978 3.960 0.000 0.000 0.342 117 G C -0.488 174.440 174.900 0.047 0.000 0.100 117 G CA 0.401 45.519 45.100 0.030 0.000 1.213 117 G HN 0.817 nan 8.290 nan 0.000 0.552 118 V N 4.647 124.583 119.914 0.037 0.000 2.697 118 V HA 0.270 4.390 4.120 0.000 0.000 0.300 118 V C 0.034 176.141 176.094 0.022 0.000 1.115 118 V CA -1.352 60.969 62.300 0.035 0.000 0.912 118 V CB 1.948 33.801 31.823 0.051 0.000 1.024 118 V HN 0.772 nan 8.190 nan 0.000 0.431 119 K N 2.553 122.963 120.400 0.016 0.000 2.355 119 K HA 0.284 4.604 4.320 0.000 0.000 0.270 119 K C 0.308 176.915 176.600 0.011 0.000 1.003 119 K CA -0.562 55.731 56.287 0.011 0.000 0.957 119 K CB 0.736 33.241 32.500 0.008 0.000 0.939 119 K HN 0.713 nan 8.250 nan 0.000 0.482 120 R N 3.813 124.318 120.500 0.009 0.000 2.537 120 R HA -0.040 4.300 4.340 0.000 0.000 0.281 120 R C -1.628 174.676 176.300 0.008 0.000 0.988 120 R CA -0.154 55.951 56.100 0.009 0.000 1.077 120 R CB -0.161 30.142 30.300 0.006 0.000 0.932 120 R HN 0.439 nan 8.270 nan 0.000 0.409 121 P HA 0.038 nan 4.420 nan 0.000 0.273 121 P C -1.232 176.071 177.300 0.005 0.000 1.372 121 P CA 0.523 63.627 63.100 0.007 0.000 0.736 121 P CB 0.102 31.807 31.700 0.008 0.000 1.539 122 K N -1.566 118.837 120.400 0.005 0.000 2.690 122 K HA 0.800 5.120 4.320 0.000 0.000 0.305 122 K C -0.990 175.612 176.600 0.003 0.000 1.200 122 K CA -0.487 55.803 56.287 0.004 0.000 1.071 122 K CB 0.766 33.268 32.500 0.003 0.000 1.366 122 K HN 0.651 nan 8.250 nan 0.000 0.513 123 A N 0.000 122.822 122.820 0.003 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.039 52.037 0.003 0.000 0.836 123 A CB 0.000 19.002 19.000 0.004 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486