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 2avy_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 0.441 114.995 114.554 0.000 0.000 2.924 2 T HA 0.512 4.862 4.350 0.000 0.000 0.291 2 T C 1.614 176.314 174.700 0.000 0.000 1.045 2 T CA 0.012 62.113 62.100 0.000 0.000 1.015 2 T CB 1.479 70.347 68.868 0.000 0.000 1.103 2 T HN 1.649 nan 8.240 nan 0.000 0.496 3 V N 1.214 121.129 119.914 0.000 0.000 2.250 3 V HA -0.306 3.814 4.120 0.000 0.000 0.253 3 V C 1.964 178.058 176.094 0.001 0.000 1.065 3 V CA 2.219 64.519 62.300 0.000 0.000 1.039 3 V CB -1.296 30.527 31.823 0.000 0.000 0.647 3 V HN 0.719 nan 8.190 nan 0.000 0.446 4 N N 0.896 119.596 118.700 0.000 0.000 2.025 4 N HA -0.190 4.550 4.740 0.000 0.000 0.194 4 N C 1.950 177.461 175.510 0.001 0.000 1.044 4 N CA 2.075 55.126 53.050 0.001 0.000 0.851 4 N CB -0.603 37.885 38.487 0.000 0.000 1.036 4 N HN 0.686 nan 8.380 nan 0.000 0.422 5 Q N -0.299 119.502 119.800 0.001 0.000 2.439 5 Q HA -0.000 4.340 4.340 0.000 0.000 0.211 5 Q C 1.525 177.526 176.000 0.001 0.000 0.978 5 Q CA 0.607 56.410 55.803 0.001 0.000 0.897 5 Q CB -0.010 28.728 28.738 0.000 0.000 0.956 5 Q HN 0.450 nan 8.270 nan 0.000 0.483 6 L N -1.231 119.992 121.223 0.001 0.000 2.316 6 L HA -0.040 4.300 4.340 0.000 0.000 0.207 6 L C 2.127 178.998 176.870 0.001 0.000 1.070 6 L CA 0.148 54.988 54.840 0.001 0.000 0.820 6 L CB -0.055 42.004 42.059 0.001 0.000 0.992 6 L HN -0.001 nan 8.230 nan 0.000 0.466 7 V N 1.178 121.092 119.914 0.001 0.000 2.392 7 V HA -0.293 3.827 4.120 0.000 0.000 0.249 7 V C 2.628 178.723 176.094 0.001 0.000 1.059 7 V CA 2.225 64.525 62.300 0.001 0.000 1.051 7 V CB -0.830 30.994 31.823 0.001 0.000 0.658 7 V HN 0.554 nan 8.190 nan 0.000 0.455 8 R N 2.482 122.982 120.500 0.001 0.000 2.065 8 R HA -0.058 4.282 4.340 0.000 0.000 0.224 8 R C 1.101 177.402 176.300 0.001 0.000 1.161 8 R CA 0.993 57.094 56.100 0.001 0.000 0.923 8 R CB -0.429 29.871 30.300 0.001 0.000 0.822 8 R HN 0.538 nan 8.270 nan 0.000 0.437 9 K N 1.315 121.715 120.400 0.001 0.000 2.423 9 K HA 0.449 4.769 4.320 0.000 0.000 0.234 9 K C -2.712 173.889 176.600 0.001 0.000 1.051 9 K CA -2.026 54.262 56.287 0.001 0.000 1.021 9 K CB 1.777 34.277 32.500 0.001 0.000 1.474 9 K HN -0.032 nan 8.250 nan 0.000 0.474 10 P HA -0.064 nan 4.420 nan 0.000 0.304 10 P C -0.608 176.693 177.300 0.001 0.000 1.332 10 P CA -0.294 62.806 63.100 0.001 0.000 0.807 10 P CB 0.406 32.106 31.700 0.001 0.000 1.545 11 R N -0.119 120.382 120.500 0.001 0.000 2.198 11 R HA 0.562 4.902 4.340 0.000 0.000 0.339 11 R C -0.164 176.137 176.300 0.002 0.000 1.020 11 R CA -0.544 55.557 56.100 0.001 0.000 0.864 11 R CB 0.194 30.494 30.300 0.001 0.000 1.105 11 R HN 0.429 nan 8.270 nan 0.000 0.463 12 A N 4.132 126.953 122.820 0.002 0.000 2.386 12 A HA 0.283 4.603 4.320 0.000 0.000 0.248 12 A C 0.838 178.424 177.584 0.002 0.000 1.082 12 A CA -0.243 51.795 52.037 0.002 0.000 0.789 12 A CB 0.629 19.630 19.000 0.002 0.000 1.025 12 A HN 0.585 nan 8.150 nan 0.000 0.490 13 R N 0.415 120.917 120.500 0.003 0.000 0.943 13 R HA 0.368 4.708 4.340 0.000 0.000 0.056 13 R C -0.380 175.922 176.300 0.003 0.000 0.484 13 R CA 0.008 56.110 56.100 0.003 0.000 2.133 13 R CB -0.075 30.227 30.300 0.004 0.000 0.539 13 R HN 0.648 nan 8.270 nan 0.000 0.790 14 K N 0.905 121.308 120.400 0.004 0.000 2.530 14 K HA 0.059 4.379 4.320 0.000 0.000 0.338 14 K C -1.548 175.056 176.600 0.006 0.000 1.340 14 K CA -0.083 56.207 56.287 0.004 0.000 1.096 14 K CB 0.858 33.359 32.500 0.003 0.000 1.398 14 K HN 0.225 nan 8.250 nan 0.000 0.503 15 V N 3.341 123.259 119.914 0.007 0.000 2.450 15 V HA 0.000 4.120 4.120 0.000 0.000 0.264 15 V C 1.167 177.267 176.094 0.009 0.000 0.996 15 V CA 0.300 62.605 62.300 0.009 0.000 1.138 15 V CB -0.446 31.383 31.823 0.010 0.000 1.051 15 V HN 0.648 nan 8.190 nan 0.000 0.470 16 A N 6.120 128.945 122.820 0.010 0.000 2.553 16 A HA 0.137 4.457 4.320 0.000 0.000 0.258 16 A C 0.677 178.269 177.584 0.013 0.000 1.069 16 A CA 0.026 52.068 52.037 0.010 0.000 0.767 16 A CB -0.254 18.752 19.000 0.010 0.000 0.997 16 A HN 0.864 nan 8.150 nan 0.000 0.512 17 K N 3.134 123.540 120.400 0.011 0.000 2.250 17 K HA 0.256 4.576 4.320 0.000 0.000 0.280 17 K C -0.278 176.330 176.600 0.015 0.000 1.098 17 K CA 0.113 56.409 56.287 0.014 0.000 0.916 17 K CB 0.947 33.453 32.500 0.009 0.000 1.209 17 K HN 0.445 nan 8.250 nan 0.000 0.461 18 S N 3.614 119.328 115.700 0.024 0.000 2.494 18 S HA 0.010 4.480 4.470 0.000 0.000 0.312 18 S C -0.085 174.532 174.600 0.028 0.000 1.121 18 S CA -0.895 57.321 58.200 0.027 0.000 1.068 18 S CB -0.435 62.788 63.200 0.038 0.000 1.141 18 S HN 0.585 nan 8.310 nan 0.000 0.527 19 N N 2.772 121.476 118.700 0.006 0.000 2.429 19 N HA 0.086 4.826 4.740 0.000 0.000 0.298 19 N C -0.817 174.678 175.510 -0.025 0.000 1.256 19 N CA 0.050 53.090 53.050 -0.016 0.000 1.090 19 N CB -0.077 38.384 38.487 -0.043 0.000 1.477 19 N HN 0.177 nan 8.380 nan 0.000 0.491 20 V N 2.689 122.627 119.914 0.039 0.000 2.854 20 V HA 0.125 4.245 4.120 0.000 0.000 0.274 20 V C -1.868 174.378 176.094 0.253 0.000 1.423 20 V CA -0.963 61.420 62.300 0.137 0.000 0.925 20 V CB 2.474 34.415 31.823 0.196 0.000 1.116 20 V HN 0.397 nan 8.190 nan 0.000 0.459 21 P HA 0.001 nan 4.420 nan 0.000 0.218 21 P C 0.768 178.325 177.300 0.429 0.000 1.152 21 P CA 1.023 64.360 63.100 0.396 0.000 0.826 21 P CB 0.462 32.373 31.700 0.351 0.000 0.790 22 A N 0.061 123.092 122.820 0.350 0.000 2.810 22 A HA 0.164 4.484 4.320 0.000 0.000 0.247 22 A C 1.549 179.181 177.584 0.081 0.000 1.576 22 A CA -0.169 51.927 52.037 0.099 0.000 1.294 22 A CB -1.661 17.229 19.000 -0.183 0.000 0.976 22 A HN 0.074 nan 8.150 nan 0.000 0.631 23 L N -0.856 120.431 121.223 0.106 0.000 1.841 23 L HA -0.110 4.230 4.340 0.000 0.000 0.236 23 L C 1.831 178.704 176.870 0.005 0.000 1.083 23 L CA 1.408 56.288 54.840 0.068 0.000 0.910 23 L CB -0.284 41.817 42.059 0.070 0.000 0.915 23 L HN 0.614 nan 8.230 nan 0.000 0.454 24 E N -0.717 119.469 120.200 -0.023 0.000 3.253 24 E HA -0.273 4.077 4.350 0.000 0.000 0.284 24 E C 0.191 176.779 176.600 -0.020 0.000 0.958 24 E CA 0.759 57.133 56.400 -0.043 0.000 0.917 24 E CB -1.340 28.314 29.700 -0.076 0.000 1.466 24 E HN 0.637 nan 8.360 nan 0.000 0.455 25 A N -1.588 121.233 122.820 0.001 0.000 2.362 25 A HA -0.215 4.105 4.320 0.000 0.000 0.290 25 A C 0.248 177.833 177.584 0.002 0.000 1.441 25 A CA 1.219 53.260 52.037 0.007 0.000 0.743 25 A CB -2.353 16.649 19.000 0.003 0.000 1.125 25 A HN 0.639 nan 8.150 nan 0.000 0.378 26 C N 1.328 120.630 119.300 0.005 0.000 2.802 26 C HA 0.729 5.189 4.460 0.000 0.000 0.307 26 C C -0.002 174.992 174.990 0.008 0.000 1.222 26 C CA -0.321 58.695 59.018 -0.003 0.000 1.580 26 C CB 1.684 29.413 27.740 -0.020 0.000 2.119 26 C HN 0.687 nan 8.230 nan 0.000 0.479 27 P HA -0.035 nan 4.420 nan 0.000 0.222 27 P C -0.198 177.106 177.300 0.007 0.000 1.153 27 P CA 1.548 64.653 63.100 0.009 0.000 0.798 27 P CB 0.458 32.158 31.700 0.000 0.000 0.796 28 Q N -1.558 118.236 119.800 -0.010 0.000 2.630 28 Q HA 0.496 4.836 4.340 0.000 0.000 0.295 28 Q C -1.158 174.813 176.000 -0.048 0.000 0.944 28 Q CA -0.825 54.962 55.803 -0.027 0.000 0.766 28 Q CB 1.409 30.137 28.738 -0.018 0.000 1.471 28 Q HN -0.197 nan 8.270 nan 0.000 0.416 29 K N 0.883 121.239 120.400 -0.073 0.000 2.498 29 K HA 0.501 4.821 4.320 0.000 0.000 0.254 29 K C -0.945 175.616 176.600 -0.065 0.000 0.933 29 K CA -0.745 55.495 56.287 -0.078 0.000 0.806 29 K CB 3.139 35.570 32.500 -0.115 0.000 1.301 29 K HN 0.717 nan 8.250 nan 0.000 0.432 30 R N 0.113 120.585 120.500 -0.047 0.000 2.490 30 R HA 0.541 4.881 4.340 0.000 0.000 0.278 30 R C 0.209 176.491 176.300 -0.030 0.000 1.069 30 R CA 0.138 56.220 56.100 -0.031 0.000 1.080 30 R CB 0.685 30.973 30.300 -0.021 0.000 1.030 30 R HN 0.801 nan 8.270 nan 0.000 0.491 31 G N 0.267 109.056 108.800 -0.018 0.000 3.243 31 G HA2 0.437 4.397 3.960 0.000 0.000 0.248 31 G HA3 0.437 4.397 3.960 0.000 0.000 0.248 31 G C -0.674 174.225 174.900 -0.001 0.000 1.267 31 G CA -0.393 44.700 45.100 -0.012 0.000 0.906 31 G HN 0.443 nan 8.290 nan 0.000 0.592 32 V N -1.591 118.322 119.914 -0.002 0.000 3.221 32 V HA 0.226 4.346 4.120 0.000 0.000 0.254 32 V C 0.346 176.428 176.094 -0.020 0.000 1.586 32 V CA 0.412 62.713 62.300 0.001 0.000 1.074 32 V CB 0.069 31.895 31.823 0.006 0.000 0.912 32 V HN 1.174 nan 8.190 nan 0.000 0.426 33 C N 1.661 120.942 119.300 -0.032 0.000 1.781 33 C HA -0.164 4.296 4.460 0.000 0.000 0.252 33 C C 1.842 176.762 174.990 -0.117 0.000 0.701 33 C CA 0.738 59.723 59.018 -0.055 0.000 3.125 33 C CB -1.557 26.160 27.740 -0.038 0.000 1.781 33 C HN 0.680 nan 8.230 nan 0.000 0.294 34 T N 2.173 116.659 114.554 -0.114 0.000 2.851 34 T HA 0.001 4.351 4.350 0.000 0.000 0.262 34 T C 0.905 175.480 174.700 -0.208 0.000 1.043 34 T CA 1.869 63.876 62.100 -0.156 0.000 1.140 34 T CB 0.004 68.810 68.868 -0.102 0.000 0.872 34 T HN 0.821 nan 8.240 nan 0.000 0.446 35 R N -0.992 119.378 120.500 -0.217 0.000 2.764 35 R HA 0.518 4.858 4.340 0.000 0.000 0.276 35 R C -2.435 173.698 176.300 -0.277 0.000 1.021 35 R CA -0.526 55.405 56.100 -0.282 0.000 0.870 35 R CB 1.018 31.061 30.300 -0.428 0.000 1.293 35 R HN -0.089 nan 8.270 nan 0.000 0.469 36 V N 2.779 122.518 119.914 -0.292 0.000 2.349 36 V HA 0.490 4.610 4.120 0.000 0.000 0.284 36 V C -0.918 175.048 176.094 -0.213 0.000 1.014 36 V CA -0.633 61.537 62.300 -0.217 0.000 0.826 36 V CB 0.893 32.610 31.823 -0.176 0.000 1.009 36 V HN 0.548 nan 8.190 nan 0.000 0.431 37 Y N 2.360 122.622 120.300 -0.064 0.000 2.436 37 Y HA 0.612 5.162 4.550 0.000 0.000 0.336 37 Y C 1.312 177.177 175.900 -0.058 0.000 1.318 37 Y CA -1.043 57.028 58.100 -0.049 0.000 1.493 37 Y CB 1.572 40.018 38.460 -0.024 0.000 1.547 37 Y HN 0.584 nan 8.280 nan 0.000 0.549 38 T N -1.814 112.853 114.554 0.188 0.000 4.047 38 T HA 0.106 4.456 4.350 0.000 0.000 0.286 38 T C -0.338 174.381 174.700 0.030 0.000 0.945 38 T CA -0.581 61.562 62.100 0.072 0.000 1.079 38 T CB -0.956 67.937 68.868 0.041 0.000 1.094 38 T HN 0.667 nan 8.240 nan 0.000 0.492 39 T N 1.245 115.799 114.554 0.000 0.000 2.856 39 T HA 0.325 4.675 4.350 0.000 0.000 0.329 39 T C 0.741 175.420 174.700 -0.035 0.000 1.094 39 T CA -0.134 61.928 62.100 -0.063 0.000 1.112 39 T CB 0.405 69.209 68.868 -0.108 0.000 1.009 39 T HN 0.468 nan 8.240 nan 0.000 0.550 40 T N -0.021 114.504 114.554 -0.048 0.000 2.909 40 T HA 0.585 4.935 4.350 0.000 0.000 0.286 40 T C -2.072 172.602 174.700 -0.044 0.000 1.002 40 T CA -1.657 60.421 62.100 -0.036 0.000 1.074 40 T CB 0.914 69.762 68.868 -0.034 0.000 0.984 40 T HN 0.665 nan 8.240 nan 0.000 0.495 41 P HA 0.267 nan 4.420 nan 0.000 0.288 41 P C 0.153 177.427 177.300 -0.044 0.000 1.291 41 P CA -0.584 62.488 63.100 -0.048 0.000 0.766 41 P CB 0.669 32.343 31.700 -0.042 0.000 1.242 42 K N 0.020 120.394 120.400 -0.044 0.000 2.774 42 K HA 0.076 4.396 4.320 0.000 0.000 0.297 42 K C 1.670 178.252 176.600 -0.030 0.000 1.044 42 K CA 0.180 56.444 56.287 -0.038 0.000 1.011 42 K CB -0.347 32.130 32.500 -0.038 0.000 1.214 42 K HN 0.308 nan 8.250 nan 0.000 0.477 43 K N 0.842 121.226 120.400 -0.026 0.000 2.076 43 K HA -0.036 4.284 4.320 0.000 0.000 0.204 43 K C -0.438 176.151 176.600 -0.018 0.000 1.051 43 K CA 0.859 57.133 56.287 -0.021 0.000 0.949 43 K CB -0.805 31.684 32.500 -0.020 0.000 0.726 43 K HN 0.431 nan 8.250 nan 0.000 0.443 44 P HA -0.091 nan 4.420 nan 0.000 0.217 44 P C -0.094 177.197 177.300 -0.014 0.000 1.150 44 P CA 1.233 64.324 63.100 -0.015 0.000 0.832 44 P CB 0.146 31.837 31.700 -0.016 0.000 0.787 45 N N -0.811 117.879 118.700 -0.018 0.000 2.518 45 N HA 0.354 5.094 4.740 0.000 0.000 0.284 45 N C -0.187 175.314 175.510 -0.015 0.000 1.230 45 N CA -0.354 52.687 53.050 -0.015 0.000 0.941 45 N CB 1.730 40.206 38.487 -0.018 0.000 1.219 45 N HN -0.032 nan 8.380 nan 0.000 0.560 46 S N -0.841 114.853 115.700 -0.010 0.000 2.971 46 S HA 0.806 5.276 4.470 0.000 0.000 0.320 46 S C -1.570 173.027 174.600 -0.004 0.000 1.111 46 S CA 0.282 58.477 58.200 -0.008 0.000 0.870 46 S CB 0.419 63.616 63.200 -0.005 0.000 1.331 46 S HN 0.965 nan 8.310 nan 0.000 0.635 47 A N 0.373 123.193 122.820 0.000 0.000 2.434 47 A HA -0.077 4.243 4.320 0.000 0.000 0.686 47 A C -0.255 177.335 177.584 0.009 0.000 0.138 47 A CA 0.502 52.544 52.037 0.008 0.000 0.027 47 A CB -2.316 16.693 19.000 0.014 0.000 3.972 47 A HN 1.647 nan 8.150 nan 0.000 0.548 48 L N 1.010 122.241 121.223 0.013 0.000 2.360 48 L HA 0.826 5.166 4.340 0.000 0.000 0.276 48 L C 0.538 177.431 176.870 0.038 0.000 1.121 48 L CA -0.711 54.139 54.840 0.017 0.000 0.845 48 L CB 0.529 42.596 42.059 0.014 0.000 1.143 48 L HN 0.695 nan 8.230 nan 0.000 0.452 49 R N 2.433 122.963 120.500 0.050 0.000 2.607 49 R HA 0.548 4.888 4.340 0.000 0.000 0.261 49 R C -0.746 175.629 176.300 0.126 0.000 1.051 49 R CA -0.719 55.451 56.100 0.116 0.000 1.110 49 R CB 0.842 31.213 30.300 0.118 0.000 1.158 49 R HN 0.550 nan 8.270 nan 0.000 0.543 50 K N 0.123 120.632 120.400 0.182 0.000 2.159 50 K HA 0.550 4.870 4.320 0.000 0.000 0.266 50 K C -0.705 175.983 176.600 0.147 0.000 0.975 50 K CA -0.606 55.730 56.287 0.083 0.000 0.865 50 K CB 1.535 34.014 32.500 -0.035 0.000 1.087 50 K HN 0.431 nan 8.250 nan 0.000 0.446 51 V N -1.888 118.094 119.914 0.113 0.000 3.103 51 V HA 0.810 4.930 4.120 0.000 0.000 0.311 51 V C -1.136 175.011 176.094 0.088 0.000 1.322 51 V CA -1.139 61.245 62.300 0.140 0.000 1.063 51 V CB 1.633 33.563 31.823 0.178 0.000 1.090 51 V HN 1.058 nan 8.190 nan 0.000 0.462 52 C N -0.749 118.608 119.300 0.096 0.000 3.259 52 C HA 0.637 5.097 4.460 0.000 0.000 0.431 52 C C -0.702 174.319 174.990 0.051 0.000 0.967 52 C CA -0.755 58.282 59.018 0.032 0.000 1.175 52 C CB 0.541 28.269 27.740 -0.020 0.000 1.566 52 C HN 1.145 nan 8.230 nan 0.000 0.615 53 R N 1.738 122.254 120.500 0.026 0.000 2.491 53 R HA 0.618 4.958 4.340 0.000 0.000 0.283 53 R C -0.421 175.885 176.300 0.010 0.000 1.072 53 R CA -0.045 56.080 56.100 0.041 0.000 1.048 53 R CB 1.021 31.339 30.300 0.030 0.000 0.983 53 R HN 0.691 nan 8.270 nan 0.000 0.450 54 V N 3.597 123.529 119.914 0.030 0.000 2.604 54 V HA 0.321 4.441 4.120 0.000 0.000 0.305 54 V C 0.183 176.288 176.094 0.019 0.000 1.043 54 V CA -0.811 61.496 62.300 0.013 0.000 0.888 54 V CB 1.874 33.703 31.823 0.010 0.000 0.995 54 V HN 0.691 nan 8.190 nan 0.000 0.429 55 R N 3.216 123.721 120.500 0.008 0.000 3.956 55 R HA 0.385 4.725 4.340 0.000 0.000 0.237 55 R C -0.637 175.677 176.300 0.023 0.000 1.552 55 R CA -0.656 55.457 56.100 0.022 0.000 1.529 55 R CB -0.149 30.158 30.300 0.011 0.000 1.376 55 R HN 0.550 nan 8.270 nan 0.000 0.733 56 L N 0.886 122.125 121.223 0.027 0.000 2.613 56 L HA -0.169 4.171 4.340 0.000 0.000 0.304 56 L C 2.109 178.982 176.870 0.006 0.000 1.266 56 L CA 1.111 55.954 54.840 0.005 0.000 0.868 56 L CB 0.247 42.312 42.059 0.010 0.000 1.111 56 L HN 0.561 nan 8.230 nan 0.000 0.515 57 T N -1.554 112.989 114.554 -0.018 0.000 2.822 57 T HA -0.225 4.125 4.350 0.000 0.000 0.270 57 T C 0.960 175.642 174.700 -0.030 0.000 1.064 57 T CA 1.585 63.672 62.100 -0.021 0.000 1.131 57 T CB -0.853 67.996 68.868 -0.032 0.000 0.858 57 T HN 0.787 nan 8.240 nan 0.000 0.483 58 N N 0.609 119.276 118.700 -0.055 0.000 2.322 58 N HA 0.372 5.112 4.740 0.000 0.000 0.216 58 N C 1.595 177.094 175.510 -0.018 0.000 1.144 58 N CA -0.006 52.979 53.050 -0.108 0.000 0.830 58 N CB 0.065 38.390 38.487 -0.269 0.000 1.034 58 N HN 0.517 nan 8.380 nan 0.000 0.484 59 G N 1.297 110.137 108.800 0.067 0.000 2.779 59 G HA2 -0.351 3.609 3.960 0.000 0.000 0.230 59 G HA3 -0.351 3.609 3.960 0.000 0.000 0.230 59 G C 0.032 175.089 174.900 0.262 0.000 1.243 59 G CA 0.020 45.209 45.100 0.150 0.000 0.769 59 G HN 0.339 nan 8.290 nan 0.000 0.516 60 F N 3.753 123.706 119.950 0.005 0.000 2.355 60 F HA 0.239 4.766 4.527 0.000 0.000 0.365 60 F C 1.264 177.073 175.800 0.015 0.000 1.075 60 F CA 0.029 58.038 58.000 0.015 0.000 0.959 60 F CB -0.400 38.612 39.000 0.020 0.000 0.913 60 F HN 0.319 nan 8.300 nan 0.000 0.539 61 E N 1.255 121.530 120.200 0.124 0.000 2.392 61 E HA 0.498 4.848 4.350 0.000 0.000 0.259 61 E C -0.733 175.919 176.600 0.086 0.000 1.108 61 E CA -0.328 56.119 56.400 0.079 0.000 0.916 61 E CB 1.730 31.455 29.700 0.042 0.000 0.989 61 E HN 0.403 nan 8.360 nan 0.000 0.432 62 V N 1.591 121.561 119.914 0.094 0.000 2.946 62 V HA 0.069 4.189 4.120 0.000 0.000 0.258 62 V C -1.004 175.175 176.094 0.142 0.000 1.726 62 V CA -0.588 61.796 62.300 0.139 0.000 0.940 62 V CB 2.053 34.021 31.823 0.242 0.000 1.309 62 V HN 0.754 nan 8.190 nan 0.000 0.458 63 T N 3.947 118.593 114.554 0.153 0.000 2.780 63 T HA 0.602 4.952 4.350 0.000 0.000 0.294 63 T C -0.100 174.716 174.700 0.193 0.000 0.949 63 T CA 0.783 62.972 62.100 0.149 0.000 1.074 63 T CB 0.746 69.699 68.868 0.141 0.000 0.910 63 T HN 1.452 nan 8.240 nan 0.000 0.501 64 S N 4.292 120.093 115.700 0.168 0.000 2.537 64 S HA 0.498 4.968 4.470 0.000 0.000 0.301 64 S C -0.933 173.757 174.600 0.149 0.000 1.092 64 S CA -0.804 57.516 58.200 0.199 0.000 1.048 64 S CB 0.770 64.062 63.200 0.153 0.000 1.053 64 S HN 0.701 nan 8.310 nan 0.000 0.501 65 Y N 3.736 124.008 120.300 -0.046 0.000 2.336 65 Y HA 0.487 5.037 4.550 0.000 0.000 0.331 65 Y C 0.079 175.675 175.900 -0.506 0.000 1.211 65 Y CA -0.870 57.095 58.100 -0.226 0.000 1.346 65 Y CB 0.495 38.819 38.460 -0.225 0.000 1.271 65 Y HN 0.631 nan 8.280 nan 0.000 0.538 66 I N 6.114 126.124 120.570 -0.934 0.000 3.010 66 I HA 0.273 4.443 4.170 0.000 0.000 0.330 66 I C 1.020 176.598 176.117 -0.899 0.000 1.334 66 I CA -0.563 60.301 61.300 -0.727 0.000 0.945 66 I CB -0.298 37.549 38.000 -0.254 0.000 2.027 66 I HN 0.795 nan 8.210 nan 0.000 0.564 67 G N 1.522 109.504 108.800 -1.363 0.000 2.855 67 G HA2 0.374 4.334 3.960 0.000 0.000 0.248 67 G HA3 0.374 4.334 3.960 0.000 0.000 0.248 67 G C 0.390 175.296 174.900 0.011 0.000 1.243 67 G CA 0.691 45.533 45.100 -0.430 0.000 0.881 67 G HN 0.810 nan 8.290 nan 0.000 0.598 68 G N -1.176 107.672 108.800 0.080 0.000 2.617 68 G HA2 -0.044 3.916 3.960 0.000 0.000 0.686 68 G HA3 -0.044 3.916 3.960 0.000 0.000 0.686 68 G C -0.148 174.705 174.900 -0.079 0.000 1.214 68 G CA 0.052 45.117 45.100 -0.059 0.000 0.796 68 G HN 0.761 nan 8.290 nan 0.000 0.654 69 E N 0.315 120.428 120.200 -0.145 0.000 2.452 69 E HA 0.459 4.809 4.350 0.000 0.000 0.293 69 E C 0.764 177.336 176.600 -0.047 0.000 1.535 69 E CA 0.480 56.833 56.400 -0.078 0.000 1.816 69 E CB -0.333 29.308 29.700 -0.099 0.000 1.494 69 E HN 1.623 nan 8.360 nan 0.000 0.464 70 G N 2.042 110.831 108.800 -0.017 0.000 2.509 70 G HA2 -0.066 3.894 3.960 0.000 0.000 0.216 70 G HA3 -0.066 3.894 3.960 0.000 0.000 0.216 70 G C -0.772 174.134 174.900 0.009 0.000 3.092 70 G CA -0.910 44.187 45.100 -0.004 0.000 0.700 70 G HN 0.427 nan 8.290 nan 0.000 0.451 71 H N 1.180 120.234 119.070 -0.027 0.000 2.597 71 H HA 0.744 5.300 4.556 0.000 0.000 0.370 71 H C 0.416 175.735 175.328 -0.016 0.000 1.281 71 H CA 0.156 56.188 56.048 -0.027 0.000 1.422 71 H CB 1.410 31.155 29.762 -0.028 0.000 1.524 71 H HN 0.303 nan 8.280 nan 0.000 0.607 72 N N 1.946 120.198 118.700 -0.746 0.000 2.706 72 N HA 0.029 4.769 4.740 0.000 0.000 0.219 72 N C -1.640 173.723 175.510 -0.245 0.000 1.336 72 N CA -0.104 52.565 53.050 -0.635 0.000 1.663 72 N CB 0.141 38.463 38.487 -0.275 0.000 1.373 72 N HN 0.542 nan 8.380 nan 0.000 0.619 73 L N 0.315 121.538 121.223 0.001 0.000 2.352 73 L HA 0.529 4.869 4.340 0.000 0.000 0.269 73 L C 0.537 177.501 176.870 0.155 0.000 1.034 73 L CA -0.519 54.394 54.840 0.122 0.000 0.806 73 L CB 1.763 43.914 42.059 0.154 0.000 1.244 73 L HN 0.050 nan 8.230 nan 0.000 0.447 74 Q N 0.199 120.048 119.800 0.083 0.000 2.418 74 Q HA 0.244 4.584 4.340 0.000 0.000 0.276 74 Q C -0.308 175.711 176.000 0.032 0.000 1.081 74 Q CA -0.552 55.294 55.803 0.072 0.000 0.864 74 Q CB 1.993 30.773 28.738 0.070 0.000 1.384 74 Q HN 0.608 nan 8.270 nan 0.000 0.467 75 E N 0.141 120.351 120.200 0.016 0.000 2.485 75 E HA -0.038 4.312 4.350 0.000 0.000 0.194 75 E C 0.230 176.685 176.600 -0.242 0.000 1.098 75 E CA 0.329 56.672 56.400 -0.096 0.000 0.878 75 E CB 0.233 29.882 29.700 -0.085 0.000 0.939 75 E HN 0.370 nan 8.360 nan 0.000 0.503 76 H N -1.541 117.524 119.070 -0.009 0.000 3.935 76 H HA 0.051 4.607 4.556 0.000 0.000 0.264 76 H C 0.381 175.707 175.328 -0.003 0.000 1.148 76 H CA 0.241 56.285 56.048 -0.007 0.000 1.177 76 H CB 0.651 30.410 29.762 -0.006 0.000 1.511 76 H HN 0.094 nan 8.280 nan 0.000 0.745 77 S N 1.609 117.367 115.700 0.097 0.000 2.558 77 S HA 0.162 4.632 4.470 0.000 0.000 0.288 77 S C 0.554 175.178 174.600 0.039 0.000 1.318 77 S CA -0.399 57.836 58.200 0.059 0.000 1.056 77 S CB 1.343 64.569 63.200 0.044 0.000 0.853 77 S HN 0.032 nan 8.310 nan 0.000 0.505 78 V N 4.169 124.102 119.914 0.033 0.000 2.406 78 V HA 0.431 4.551 4.120 0.000 0.000 0.272 78 V C 0.303 176.407 176.094 0.017 0.000 1.043 78 V CA -0.638 61.675 62.300 0.022 0.000 0.915 78 V CB -0.138 31.697 31.823 0.019 0.000 0.988 78 V HN 0.879 nan 8.190 nan 0.000 0.466 79 I N 3.474 124.052 120.570 0.014 0.000 3.237 79 I HA 0.790 4.960 4.170 0.000 0.000 0.308 79 I C -0.839 175.283 176.117 0.009 0.000 1.093 79 I CA -1.300 60.010 61.300 0.017 0.000 1.001 79 I CB 1.713 39.728 38.000 0.025 0.000 1.245 79 I HN 0.388 nan 8.210 nan 0.000 0.485 80 L N 2.534 123.765 121.223 0.014 0.000 2.372 80 L HA 0.589 4.929 4.340 0.000 0.000 0.274 80 L C -0.721 176.153 176.870 0.007 0.000 0.988 80 L CA -0.232 54.608 54.840 0.001 0.000 0.833 80 L CB 1.041 43.101 42.059 0.001 0.000 1.236 80 L HN 0.556 nan 8.230 nan 0.000 0.410 81 I N 4.410 124.962 120.570 -0.031 0.000 2.696 81 I HA 0.197 4.367 4.170 0.000 0.000 0.284 81 I C 0.974 177.076 176.117 -0.026 0.000 1.129 81 I CA 0.270 61.541 61.300 -0.049 0.000 1.410 81 I CB 1.310 39.172 38.000 -0.230 0.000 1.399 81 I HN 0.795 nan 8.210 nan 0.000 0.579 82 R N 3.286 123.821 120.500 0.058 0.000 2.342 82 R HA 0.382 4.722 4.340 0.000 0.000 0.179 82 R C 0.618 177.024 176.300 0.178 0.000 0.989 82 R CA 0.654 56.802 56.100 0.080 0.000 1.125 82 R CB 0.808 31.145 30.300 0.062 0.000 1.211 82 R HN 0.878 nan 8.270 nan 0.000 0.568 83 G N -0.884 108.110 108.800 0.324 0.000 2.439 83 G HA2 0.248 4.209 3.960 0.000 0.000 0.186 83 G HA3 0.248 4.209 3.960 0.000 0.000 0.186 83 G C -0.711 174.338 174.900 0.250 0.000 1.260 83 G CA -0.229 45.118 45.100 0.411 0.000 1.020 83 G HN 0.823 nan 8.290 nan 0.000 0.470 84 G N 0.613 109.488 108.800 0.125 0.000 2.402 84 G HA2 0.206 4.166 3.960 0.000 0.000 0.206 84 G HA3 0.206 4.166 3.960 0.000 0.000 0.206 84 G C 0.528 175.467 174.900 0.066 0.000 0.637 84 G CA 1.625 46.773 45.100 0.080 0.000 0.974 84 G HN 1.616 nan 8.290 nan 0.000 0.308 85 R N -0.012 120.476 120.500 -0.020 0.000 2.995 85 R HA 0.578 4.918 4.340 0.000 0.000 0.287 85 R C -0.346 175.938 176.300 -0.027 0.000 1.168 85 R CA -0.161 55.904 56.100 -0.058 0.000 1.183 85 R CB 0.637 30.877 30.300 -0.100 0.000 1.157 85 R HN 0.560 nan 8.270 nan 0.000 0.577 86 V N 0.695 120.566 119.914 -0.072 0.000 2.733 86 V HA 0.134 4.254 4.120 0.000 0.000 0.306 86 V C 0.335 176.362 176.094 -0.110 0.000 1.084 86 V CA -0.865 61.365 62.300 -0.117 0.000 0.905 86 V CB 1.618 33.291 31.823 -0.249 0.000 1.010 86 V HN 0.906 nan 8.190 nan 0.000 0.424 87 K N 2.910 123.254 120.400 -0.094 0.000 1.965 87 K HA -0.081 4.239 4.320 0.000 0.000 0.214 87 K C 1.430 177.978 176.600 -0.085 0.000 1.042 87 K CA 2.125 58.366 56.287 -0.076 0.000 0.950 87 K CB -0.318 32.148 32.500 -0.056 0.000 0.733 87 K HN 0.688 nan 8.250 nan 0.000 0.441 88 D N -0.050 120.295 120.400 -0.092 0.000 2.244 88 D HA -0.163 4.477 4.640 0.000 0.000 0.197 88 D C -0.129 176.113 176.300 -0.096 0.000 1.006 88 D CA 0.956 54.903 54.000 -0.088 0.000 0.888 88 D CB -0.021 40.723 40.800 -0.093 0.000 0.912 88 D HN 0.093 nan 8.370 nan 0.000 0.452 89 L N 1.836 122.984 121.223 -0.126 0.000 2.283 89 L HA 0.318 4.658 4.340 0.000 0.000 0.281 89 L C -2.166 174.652 176.870 -0.087 0.000 1.033 89 L CA -1.913 52.861 54.840 -0.110 0.000 0.848 89 L CB 0.791 42.763 42.059 -0.145 0.000 1.226 89 L HN -0.144 nan 8.230 nan 0.000 0.429 90 P HA 0.184 nan 4.420 nan 0.000 0.274 90 P C 0.835 178.106 177.300 -0.050 0.000 1.231 90 P CA 0.397 63.462 63.100 -0.059 0.000 0.790 90 P CB 1.523 33.192 31.700 -0.052 0.000 0.951 91 G N 1.255 110.026 108.800 -0.048 0.000 2.302 91 G HA2 -0.261 3.699 3.960 0.000 0.000 0.263 91 G HA3 -0.261 3.699 3.960 0.000 0.000 0.263 91 G C 0.167 175.052 174.900 -0.025 0.000 0.995 91 G CA 0.348 45.427 45.100 -0.035 0.000 0.622 91 G HN 0.521 nan 8.290 nan 0.000 0.538 92 V N 2.286 122.183 119.914 -0.030 0.000 2.162 92 V HA 0.344 4.464 4.120 0.000 0.000 0.255 92 V C 1.277 177.342 176.094 -0.047 0.000 1.304 92 V CA 0.469 62.769 62.300 -0.001 0.000 1.198 92 V CB 0.089 31.913 31.823 0.001 0.000 1.333 92 V HN 0.583 nan 8.190 nan 0.000 0.493 93 R N 1.072 121.492 120.500 -0.134 0.000 2.893 93 R HA 0.460 4.800 4.340 0.000 0.000 0.317 93 R C -0.855 175.155 176.300 -0.482 0.000 1.239 93 R CA -0.293 55.630 56.100 -0.295 0.000 1.128 93 R CB 0.007 30.071 30.300 -0.393 0.000 1.377 93 R HN 0.449 nan 8.270 nan 0.000 0.583 94 Y N -0.788 119.573 120.300 0.101 0.000 2.670 94 Y HA 0.452 5.002 4.550 0.000 0.000 0.334 94 Y C -0.617 175.411 175.900 0.214 0.000 1.185 94 Y CA -1.535 56.647 58.100 0.137 0.000 1.053 94 Y CB 1.503 40.028 38.460 0.109 0.000 1.298 94 Y HN 0.086 nan 8.280 nan 0.000 0.459 95 H N 0.088 119.351 119.070 0.321 0.000 2.865 95 H HA 0.395 4.951 4.556 0.000 0.000 0.362 95 H C -1.179 174.222 175.328 0.122 0.000 1.114 95 H CA -0.715 55.467 56.048 0.223 0.000 1.208 95 H CB 2.061 31.951 29.762 0.213 0.000 1.727 95 H HN 0.681 nan 8.280 nan 0.000 0.534 96 T N 1.599 116.383 114.554 0.382 0.000 2.814 96 T HA 0.305 4.655 4.350 0.000 0.000 0.297 96 T C 0.450 175.324 174.700 0.290 0.000 0.956 96 T CA -0.752 61.496 62.100 0.246 0.000 1.123 96 T CB 0.320 69.249 68.868 0.101 0.000 0.902 96 T HN 0.269 nan 8.240 nan 0.000 0.528 97 V N 4.744 124.735 119.914 0.128 0.000 2.644 97 V HA 0.069 4.189 4.120 0.000 0.000 0.305 97 V C 1.147 177.275 176.094 0.057 0.000 1.053 97 V CA 0.049 62.377 62.300 0.048 0.000 1.186 97 V CB -0.298 31.534 31.823 0.016 0.000 0.895 97 V HN 0.786 nan 8.190 nan 0.000 0.490 98 R N 3.814 124.332 120.500 0.030 0.000 2.202 98 R HA 0.441 4.781 4.340 0.000 0.000 0.334 98 R C 0.887 177.208 176.300 0.035 0.000 1.036 98 R CA 0.574 56.710 56.100 0.060 0.000 0.878 98 R CB 0.706 31.066 30.300 0.100 0.000 1.067 98 R HN 1.161 nan 8.270 nan 0.000 0.457 99 G N 1.496 110.317 108.800 0.035 0.000 2.414 99 G HA2 -0.075 3.885 3.960 0.000 0.000 0.256 99 G HA3 -0.075 3.885 3.960 0.000 0.000 0.256 99 G C -0.442 174.465 174.900 0.012 0.000 1.128 99 G CA -0.033 45.080 45.100 0.022 0.000 0.944 99 G HN 0.844 nan 8.290 nan 0.000 0.500 100 A N -0.337 122.491 122.820 0.013 0.000 2.604 100 A HA 1.017 5.337 4.320 0.000 0.000 0.295 100 A C 0.351 177.941 177.584 0.009 0.000 1.067 100 A CA 0.393 52.435 52.037 0.008 0.000 0.683 100 A CB 0.978 19.981 19.000 0.005 0.000 1.281 100 A HN 1.826 nan 8.150 nan 0.000 0.407 101 L N -0.286 120.940 121.223 0.005 0.000 7.010 101 L HA -0.273 4.067 4.340 0.000 0.000 0.053 101 L C 0.599 177.473 176.870 0.008 0.000 1.604 101 L CA 2.256 57.099 54.840 0.006 0.000 1.640 101 L CB -0.849 41.214 42.059 0.007 0.000 2.749 101 L HN 0.929 nan 8.230 nan 0.000 1.088 102 D N -0.331 120.075 120.400 0.010 0.000 2.413 102 D HA 0.242 4.882 4.640 0.000 0.000 0.237 102 D C 0.546 176.853 176.300 0.013 0.000 1.171 102 D CA 0.619 54.626 54.000 0.011 0.000 0.839 102 D CB -0.217 40.592 40.800 0.015 0.000 0.950 102 D HN 0.666 nan 8.370 nan 0.000 0.499 103 C N -1.100 118.208 119.300 0.014 0.000 2.576 103 C HA 0.809 5.269 4.460 0.000 0.000 0.394 103 C C 1.369 176.363 174.990 0.007 0.000 1.876 103 C CA -0.214 58.813 59.018 0.015 0.000 1.858 103 C CB 0.986 28.742 27.740 0.026 0.000 1.943 103 C HN 0.262 nan 8.230 nan 0.000 0.479 104 S N 0.213 115.916 115.700 0.005 0.000 4.225 104 S HA 0.926 5.396 4.470 0.000 0.000 0.215 104 S C 0.018 174.627 174.600 0.014 0.000 1.051 104 S CA 0.109 58.307 58.200 -0.003 0.000 1.729 104 S CB 0.543 63.725 63.200 -0.030 0.000 0.892 104 S HN 2.472 nan 8.310 nan 0.000 0.720 105 G N 0.242 109.049 108.800 0.013 0.000 2.473 105 G HA2 0.481 4.441 3.960 0.000 0.000 0.298 105 G HA3 0.481 4.441 3.960 0.000 0.000 0.298 105 G C -0.582 174.333 174.900 0.025 0.000 1.575 105 G CA -0.316 44.807 45.100 0.039 0.000 0.846 105 G HN 1.679 nan 8.290 nan 0.000 0.585 106 V N -0.756 119.183 119.914 0.042 0.000 2.975 106 V HA 0.389 4.509 4.120 0.000 0.000 0.300 106 V C -0.095 175.991 176.094 -0.013 0.000 1.186 106 V CA -0.130 62.163 62.300 -0.012 0.000 1.311 106 V CB 0.246 32.025 31.823 -0.074 0.000 0.917 106 V HN 0.746 nan 8.190 nan 0.000 0.512 107 K N 2.063 122.444 120.400 -0.032 0.000 2.203 107 K HA 0.601 4.921 4.320 0.000 0.000 0.251 107 K C 0.002 176.585 176.600 -0.028 0.000 0.944 107 K CA -0.082 56.191 56.287 -0.024 0.000 0.829 107 K CB 1.085 33.569 32.500 -0.026 0.000 1.125 107 K HN 0.848 nan 8.250 nan 0.000 0.430 108 D N -0.477 119.913 120.400 -0.017 0.000 3.059 108 D HA -0.189 4.451 4.640 0.000 0.000 0.213 108 D C -0.509 175.780 176.300 -0.018 0.000 1.144 108 D CA 0.892 54.882 54.000 -0.015 0.000 0.975 108 D CB -0.423 40.366 40.800 -0.018 0.000 1.125 108 D HN 0.245 nan 8.370 nan 0.000 0.412 109 R N 0.634 121.121 120.500 -0.021 0.000 2.347 109 R HA 0.241 4.581 4.340 0.000 0.000 0.304 109 R C 1.131 177.438 176.300 0.011 0.000 1.072 109 R CA 0.263 56.350 56.100 -0.021 0.000 0.980 109 R CB 0.668 30.944 30.300 -0.040 0.000 0.986 109 R HN 0.315 nan 8.270 nan 0.000 0.448 110 K N 1.645 122.052 120.400 0.013 0.000 2.402 110 K HA 0.138 4.459 4.320 0.000 0.000 0.203 110 K C 0.060 176.680 176.600 0.034 0.000 1.077 110 K CA 0.119 56.419 56.287 0.022 0.000 1.051 110 K CB 0.965 33.472 32.500 0.013 0.000 0.907 110 K HN 0.458 nan 8.250 nan 0.000 0.554 111 Q N 0.246 120.073 119.800 0.046 0.000 2.337 111 Q HA 0.489 4.829 4.340 0.000 0.000 0.266 111 Q C -0.502 175.565 176.000 0.111 0.000 1.023 111 Q CA -0.518 55.322 55.803 0.061 0.000 0.829 111 Q CB 2.067 30.836 28.738 0.051 0.000 1.306 111 Q HN 0.222 nan 8.270 nan 0.000 0.449 112 A N 1.945 124.823 122.820 0.097 0.000 2.667 112 A HA -0.260 4.060 4.320 0.000 0.000 0.298 112 A C 1.068 178.728 177.584 0.127 0.000 1.483 112 A CA 0.949 53.050 52.037 0.107 0.000 0.738 112 A CB -1.307 17.795 19.000 0.169 0.000 1.067 112 A HN 0.940 nan 8.150 nan 0.000 0.451 113 R N 0.107 120.658 120.500 0.085 0.000 2.105 113 R HA -0.144 4.196 4.340 0.000 0.000 0.239 113 R C 2.385 178.710 176.300 0.042 0.000 1.135 113 R CA 1.658 57.805 56.100 0.078 0.000 0.967 113 R CB -0.288 30.040 30.300 0.047 0.000 0.861 113 R HN 0.703 nan 8.270 nan 0.000 0.442 114 S N 0.944 116.645 115.700 0.002 0.000 2.377 114 S HA -0.158 4.312 4.470 0.000 0.000 0.224 114 S C 0.748 175.298 174.600 -0.084 0.000 1.042 114 S CA 1.373 59.552 58.200 -0.035 0.000 1.086 114 S CB -0.136 63.036 63.200 -0.046 0.000 0.995 114 S HN 0.323 nan 8.310 nan 0.000 0.428 115 K N 0.428 120.723 120.400 -0.174 0.000 2.276 115 K HA 0.307 4.627 4.320 0.000 0.000 0.259 115 K C -0.428 175.980 176.600 -0.321 0.000 1.001 115 K CA -0.186 55.845 56.287 -0.426 0.000 0.927 115 K CB 0.098 32.125 32.500 -0.788 0.000 0.969 115 K HN 0.231 nan 8.250 nan 0.000 0.490 116 Y N -1.653 118.629 120.300 -0.030 0.000 2.500 116 Y HA -0.230 4.320 4.550 0.000 0.000 0.365 116 Y C 0.698 176.593 175.900 -0.009 0.000 1.690 116 Y CA 0.718 58.810 58.100 -0.013 0.000 1.429 116 Y CB -1.245 37.214 38.460 -0.001 0.000 2.068 116 Y HN 0.819 nan 8.280 nan 0.000 0.255 117 G N 0.235 109.147 108.800 0.187 0.000 3.005 117 G HA2 0.628 4.588 3.960 0.000 0.000 0.342 117 G HA3 0.628 4.588 3.960 0.000 0.000 0.342 117 G C -1.241 173.702 174.900 0.071 0.000 1.101 117 G CA 0.059 45.214 45.100 0.091 0.000 1.225 117 G HN 1.300 nan 8.290 nan 0.000 0.462 118 V N -0.354 119.599 119.914 0.064 0.000 2.950 118 V HA 0.770 4.890 4.120 0.000 0.000 0.295 118 V C -1.014 175.100 176.094 0.034 0.000 1.297 118 V CA -1.634 60.694 62.300 0.047 0.000 0.962 118 V CB 1.583 33.441 31.823 0.057 0.000 1.081 118 V HN 0.770 nan 8.190 nan 0.000 0.432 119 K N 2.715 123.128 120.400 0.022 0.000 2.690 119 K HA 0.748 5.068 4.320 0.000 0.000 0.243 119 K C -0.333 176.275 176.600 0.012 0.000 0.982 119 K CA -0.738 55.559 56.287 0.016 0.000 0.955 119 K CB 1.944 34.451 32.500 0.011 0.000 1.185 119 K HN 1.023 nan 8.250 nan 0.000 0.467 120 R N 2.377 122.884 120.500 0.013 0.000 1.972 120 R HA -0.128 4.212 4.340 0.000 0.000 0.357 120 R C -1.925 174.381 176.300 0.009 0.000 1.200 120 R CA 0.181 56.288 56.100 0.010 0.000 1.089 120 R CB -0.563 29.741 30.300 0.007 0.000 3.139 120 R HN 0.731 nan 8.270 nan 0.000 0.492 121 P HA -0.105 nan 4.420 nan 0.000 0.281 121 P C -0.245 177.058 177.300 0.005 0.000 1.274 121 P CA 0.277 63.381 63.100 0.008 0.000 0.794 121 P CB 0.245 31.951 31.700 0.009 0.000 1.201 122 K N -0.898 119.505 120.400 0.004 0.000 2.640 122 K HA 0.205 4.525 4.320 0.000 0.000 0.193 122 K C 0.891 177.493 176.600 0.003 0.000 1.036 122 K CA 0.485 56.773 56.287 0.002 0.000 0.962 122 K CB -0.992 31.509 32.500 0.001 0.000 0.791 122 K HN 0.596 nan 8.250 nan 0.000 0.491 123 A N 0.000 122.822 122.820 0.004 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 0.004 0.000 0.836 123 A CB 0.000 19.002 19.000 0.003 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486