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 1xmq_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -0.839 113.714 114.554 -0.001 0.000 2.802 6 T HA 0.207 4.557 4.350 0.000 0.000 0.305 6 T C 1.377 176.076 174.700 -0.001 0.000 1.053 6 T CA -0.614 61.486 62.100 -0.001 0.000 1.058 6 T CB 0.499 69.366 68.868 -0.001 0.000 0.988 6 T HN 0.233 nan 8.240 nan 0.000 0.539 7 I N 1.508 122.078 120.570 -0.001 0.000 2.226 7 I HA -0.126 4.044 4.170 0.000 0.000 0.245 7 I C 2.521 178.637 176.117 -0.001 0.000 1.100 7 I CA 1.508 62.808 61.300 -0.001 0.000 1.374 7 I CB -1.815 36.184 38.000 -0.001 0.000 1.057 7 I HN 0.784 nan 8.210 nan 0.000 0.413 8 N N 0.949 119.649 118.700 -0.001 0.000 2.104 8 N HA -0.225 4.515 4.740 0.000 0.000 0.190 8 N C 1.876 177.386 175.510 -0.001 0.000 1.024 8 N CA 1.474 54.524 53.050 -0.001 0.000 0.853 8 N CB -0.019 38.468 38.487 -0.000 0.000 1.008 8 N HN 0.374 nan 8.380 nan 0.000 0.424 9 Q N -0.214 119.586 119.800 -0.001 0.000 2.084 9 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 9 Q C 2.162 178.162 176.000 -0.001 0.000 0.978 9 Q CA 1.104 56.907 55.803 -0.001 0.000 0.844 9 Q CB -0.187 28.550 28.738 -0.001 0.000 0.898 9 Q HN 0.430 nan 8.270 nan 0.000 0.426 10 L N -0.020 121.202 121.223 -0.001 0.000 2.079 10 L HA -0.193 4.147 4.340 0.000 0.000 0.210 10 L C 2.197 179.067 176.870 -0.001 0.000 1.081 10 L CA 0.763 55.602 54.840 -0.001 0.000 0.752 10 L CB -0.153 41.905 42.059 -0.001 0.000 0.896 10 L HN 0.111 nan 8.230 nan 0.000 0.433 11 V N -0.584 119.330 119.914 -0.001 0.000 2.809 11 V HA -0.175 3.945 4.120 0.000 0.000 0.256 11 V C 2.385 178.479 176.094 -0.000 0.000 1.080 11 V CA 1.375 63.675 62.300 -0.000 0.000 1.102 11 V CB -0.530 31.293 31.823 -0.000 0.000 0.705 11 V HN 0.419 nan 8.190 nan 0.000 0.475 12 R N -0.123 120.376 120.500 -0.000 0.000 2.140 12 R HA 0.079 4.419 4.340 0.000 0.000 0.213 12 R C 1.942 178.242 176.300 -0.000 0.000 1.059 12 R CA 0.735 56.835 56.100 -0.000 0.000 1.000 12 R CB 0.029 30.329 30.300 -0.000 0.000 0.910 12 R HN 0.440 nan 8.270 nan 0.000 0.455 13 K N -0.612 119.788 120.400 -0.000 0.000 2.436 13 K HA 0.204 4.524 4.320 0.000 0.000 0.198 13 K C 0.701 177.301 176.600 -0.000 0.000 1.174 13 K CA 0.482 56.769 56.287 -0.000 0.000 0.951 13 K CB 1.234 33.734 32.500 -0.000 0.000 1.040 13 K HN 0.212 nan 8.250 nan 0.000 0.536 14 G N 2.415 111.215 108.800 -0.001 0.000 2.752 14 G HA2 -0.245 3.715 3.960 0.000 0.000 0.234 14 G HA3 -0.245 3.715 3.960 0.000 0.000 0.234 14 G C -0.966 173.933 174.900 -0.001 0.000 1.367 14 G CA -0.636 44.464 45.100 -0.001 0.000 0.879 14 G HN 0.086 nan 8.290 nan 0.000 0.563 15 R N 0.583 121.083 120.500 -0.001 0.000 2.407 15 R HA 0.385 4.725 4.340 0.000 0.000 0.303 15 R C 0.451 176.751 176.300 -0.001 0.000 0.981 15 R CA -0.703 55.396 56.100 -0.001 0.000 0.905 15 R CB 1.409 31.708 30.300 -0.001 0.000 1.099 15 R HN 0.800 nan 8.270 nan 0.000 0.459 16 E N 3.062 123.261 120.200 -0.001 0.000 2.324 16 E HA 0.020 4.370 4.350 0.000 0.000 0.271 16 E C -0.735 175.864 176.600 -0.001 0.000 1.028 16 E CA -0.128 56.272 56.400 -0.001 0.000 0.890 16 E CB 0.622 30.321 29.700 -0.001 0.000 1.004 16 E HN 0.214 nan 8.360 nan 0.000 0.431 17 K N 3.558 123.957 120.400 -0.001 0.000 2.316 17 K HA 0.166 4.486 4.320 0.000 0.000 0.289 17 K C -0.636 175.963 176.600 -0.002 0.000 1.070 17 K CA -0.561 55.725 56.287 -0.002 0.000 0.928 17 K CB 1.337 33.836 32.500 -0.001 0.000 1.039 17 K HN 0.326 nan 8.250 nan 0.000 0.480 18 V N 4.820 124.733 119.914 -0.002 0.000 2.529 18 V HA 0.029 4.149 4.120 0.000 0.000 0.292 18 V C 0.693 176.786 176.094 -0.002 0.000 1.028 18 V CA -0.036 62.263 62.300 -0.002 0.000 1.074 18 V CB 0.045 31.866 31.823 -0.003 0.000 0.958 18 V HN 0.667 nan 8.190 nan 0.000 0.481 19 R N 3.958 124.457 120.500 -0.002 0.000 2.500 19 R HA 0.502 4.842 4.340 0.000 0.000 0.277 19 R C -0.299 176.000 176.300 -0.002 0.000 1.026 19 R CA -0.764 55.335 56.100 -0.001 0.000 1.058 19 R CB 1.280 31.581 30.300 0.001 0.000 1.078 19 R HN 0.614 nan 8.270 nan 0.000 0.509 20 K N 1.834 122.232 120.400 -0.003 0.000 2.098 20 K HA 0.283 4.603 4.320 0.000 0.000 0.261 20 K C -0.449 176.149 176.600 -0.003 0.000 0.987 20 K CA -0.564 55.720 56.287 -0.005 0.000 0.916 20 K CB 1.269 33.764 32.500 -0.008 0.000 1.039 20 K HN 0.266 nan 8.250 nan 0.000 0.455 21 K N 1.382 121.780 120.400 -0.004 0.000 2.450 21 K HA 0.133 4.453 4.320 0.000 0.000 0.257 21 K C -0.560 176.037 176.600 -0.005 0.000 0.953 21 K CA -0.409 55.877 56.287 -0.001 0.000 0.844 21 K CB 1.936 34.438 32.500 0.002 0.000 1.103 21 K HN 0.591 nan 8.250 nan 0.000 0.429 22 S N 2.162 117.860 115.700 -0.003 0.000 2.558 22 S HA -0.031 4.439 4.470 0.000 0.000 0.287 22 S C 0.505 175.097 174.600 -0.014 0.000 1.321 22 S CA 0.406 58.600 58.200 -0.009 0.000 1.048 22 S CB 0.428 63.626 63.200 -0.003 0.000 0.844 22 S HN 0.598 nan 8.310 nan 0.000 0.512 23 K N 2.347 122.727 120.400 -0.032 0.000 2.373 23 K HA 0.272 4.592 4.320 0.000 0.000 0.202 23 K C -0.760 175.788 176.600 -0.088 0.000 1.025 23 K CA -0.037 56.215 56.287 -0.059 0.000 1.115 23 K CB 0.800 33.255 32.500 -0.074 0.000 0.858 23 K HN 0.392 nan 8.250 nan 0.000 0.525 24 V N 2.139 122.037 119.914 -0.028 0.000 2.546 24 V HA 0.151 4.271 4.120 0.000 0.000 0.260 24 V C -2.725 173.430 176.094 0.101 0.000 0.933 24 V CA -1.144 61.185 62.300 0.048 0.000 0.994 24 V CB 1.090 32.942 31.823 0.049 0.000 1.160 24 V HN -0.039 nan 8.190 nan 0.000 0.523 25 P HA 0.153 nan 4.420 nan 0.000 0.235 25 P C 0.942 178.059 177.300 -0.305 0.000 1.720 25 P CA 0.331 63.385 63.100 -0.077 0.000 1.003 25 P CB 0.194 31.874 31.700 -0.033 0.000 1.968 26 A N 1.491 124.220 122.820 -0.152 0.000 2.291 26 A HA 0.152 4.472 4.320 0.000 0.000 0.220 26 A C 0.713 178.167 177.584 -0.215 0.000 1.262 26 A CA -0.090 51.806 52.037 -0.234 0.000 0.867 26 A CB -1.015 17.940 19.000 -0.075 0.000 0.888 26 A HN 0.363 nan 8.150 nan 0.000 0.487 27 L N -1.873 119.213 121.223 -0.229 0.000 0.704 27 L HA -0.344 3.996 4.340 0.000 0.000 0.358 27 L C 1.211 178.048 176.870 -0.054 0.000 1.070 27 L CA 1.739 56.509 54.840 -0.116 0.000 1.220 27 L CB -0.354 41.654 42.059 -0.085 0.000 0.058 27 L HN 0.772 nan 8.230 nan 0.000 0.131 28 K N 0.687 121.078 120.400 -0.016 0.000 2.985 28 K HA -0.252 4.068 4.320 0.000 0.000 0.277 28 K C 0.926 177.516 176.600 -0.016 0.000 1.075 28 K CA 1.667 57.951 56.287 -0.006 0.000 0.822 28 K CB -1.745 30.756 32.500 0.002 0.000 1.211 28 K HN 2.187 nan 8.250 nan 0.000 0.458 29 G N -0.717 108.066 108.800 -0.028 0.000 2.422 29 G HA2 -0.251 3.709 3.960 0.000 0.000 0.301 29 G HA3 -0.251 3.709 3.960 0.000 0.000 0.301 29 G C 0.266 175.139 174.900 -0.044 0.000 0.981 29 G CA 0.895 45.974 45.100 -0.035 0.000 0.994 29 G HN 0.870 nan 8.290 nan 0.000 0.514 30 A N -0.338 122.455 122.820 -0.044 0.000 2.280 30 A HA 0.759 5.079 4.320 0.000 0.000 0.268 30 A C -0.122 177.394 177.584 -0.114 0.000 1.111 30 A CA -0.387 51.624 52.037 -0.043 0.000 0.814 30 A CB 0.595 19.594 19.000 -0.002 0.000 1.093 30 A HN 0.169 nan 8.150 nan 0.000 0.498 31 P HA 0.245 nan 4.420 nan 0.000 0.234 31 P C -0.696 176.084 177.300 -0.867 0.000 1.175 31 P CA 0.749 63.536 63.100 -0.520 0.000 0.801 31 P CB 0.151 31.531 31.700 -0.534 0.000 0.891 32 F N -2.011 117.940 119.950 0.000 0.000 2.686 32 F HA 0.641 5.168 4.527 0.000 0.000 0.311 32 F C -0.044 175.751 175.800 -0.008 0.000 1.128 32 F CA -1.037 56.964 58.000 0.001 0.000 0.946 32 F CB 1.339 40.340 39.000 0.001 0.000 1.336 32 F HN -0.556 nan 8.300 nan 0.000 0.457 33 R N 0.995 121.615 120.500 0.200 0.000 2.604 33 R HA 0.464 4.804 4.340 0.000 0.000 0.281 33 R C -1.201 175.165 176.300 0.110 0.000 1.020 33 R CA -0.972 55.184 56.100 0.093 0.000 0.899 33 R CB 1.985 32.270 30.300 -0.025 0.000 1.205 33 R HN 0.744 nan 8.270 nan 0.000 0.450 34 R N 1.213 121.783 120.500 0.117 0.000 2.441 34 R HA 0.680 5.020 4.340 0.000 0.000 0.284 34 R C -0.373 175.957 176.300 0.050 0.000 1.070 34 R CA 0.143 56.324 56.100 0.135 0.000 1.047 34 R CB 0.815 31.170 30.300 0.092 0.000 1.016 34 R HN 0.783 nan 8.270 nan 0.000 0.477 35 G N 1.181 110.008 108.800 0.045 0.000 2.788 35 G HA2 0.531 4.491 3.960 0.000 0.000 0.293 35 G HA3 0.531 4.491 3.960 0.000 0.000 0.293 35 G C -1.751 173.150 174.900 0.002 0.000 1.392 35 G CA -0.548 44.558 45.100 0.011 0.000 0.810 35 G HN 0.483 nan 8.290 nan 0.000 0.508 36 V N -0.631 119.280 119.914 -0.006 0.000 2.789 36 V HA 0.389 4.509 4.120 0.000 0.000 0.311 36 V C -0.189 175.892 176.094 -0.020 0.000 1.073 36 V CA -0.759 61.535 62.300 -0.009 0.000 0.921 36 V CB 1.695 33.508 31.823 -0.017 0.000 1.009 36 V HN 0.957 nan 8.190 nan 0.000 0.426 37 C N 2.965 122.255 119.300 -0.016 0.000 2.585 37 C HA 0.374 4.834 4.460 0.000 0.000 0.406 37 C C 1.798 176.742 174.990 -0.077 0.000 1.312 37 C CA 0.016 59.017 59.018 -0.028 0.000 1.924 37 C CB 0.337 28.076 27.740 -0.002 0.000 2.578 37 C HN 1.051 nan 8.230 nan 0.000 0.580 38 T N 1.245 115.761 114.554 -0.064 0.000 3.038 38 T HA 0.179 4.529 4.350 0.000 0.000 0.244 38 T C 0.381 175.048 174.700 -0.054 0.000 1.016 38 T CA 0.552 62.602 62.100 -0.083 0.000 1.098 38 T CB 0.235 69.070 68.868 -0.056 0.000 0.954 38 T HN 0.538 nan 8.240 nan 0.000 0.469 39 V N 0.386 120.283 119.914 -0.028 0.000 3.188 39 V HA 0.551 4.671 4.120 0.000 0.000 0.305 39 V C -1.121 174.972 176.094 -0.001 0.000 1.232 39 V CA -0.846 61.448 62.300 -0.010 0.000 1.043 39 V CB 2.717 34.537 31.823 -0.005 0.000 1.068 39 V HN -0.057 nan 8.190 nan 0.000 0.439 40 V N 1.694 121.616 119.914 0.013 0.000 2.786 40 V HA 0.299 4.419 4.120 0.000 0.000 0.326 40 V C 0.446 176.558 176.094 0.030 0.000 1.185 40 V CA -0.247 62.063 62.300 0.018 0.000 1.355 40 V CB 0.587 32.447 31.823 0.062 0.000 1.275 40 V HN 0.838 nan 8.190 nan 0.000 0.611 41 R N 0.405 120.916 120.500 0.017 0.000 3.160 41 R HA 0.324 4.664 4.340 0.000 0.000 0.266 41 R C -0.024 176.292 176.300 0.027 0.000 1.167 41 R CA 0.547 56.661 56.100 0.023 0.000 1.124 41 R CB 0.503 30.814 30.300 0.019 0.000 1.034 41 R HN 0.424 nan 8.270 nan 0.000 0.536 42 T N 0.113 114.685 114.554 0.030 0.000 2.909 42 T HA 0.522 4.872 4.350 0.000 0.000 0.299 42 T C -1.512 173.209 174.700 0.036 0.000 1.073 42 T CA -0.612 61.509 62.100 0.036 0.000 0.999 42 T CB 1.730 70.621 68.868 0.039 0.000 1.098 42 T HN 0.274 nan 8.240 nan 0.000 0.477 43 V N 2.275 122.216 119.914 0.046 0.000 3.007 43 V HA 0.720 4.840 4.120 0.000 0.000 0.311 43 V C 0.165 176.288 176.094 0.048 0.000 1.120 43 V CA -1.071 61.256 62.300 0.045 0.000 0.980 43 V CB 2.372 34.226 31.823 0.051 0.000 1.033 43 V HN 1.055 nan 8.190 nan 0.000 0.429 44 T N 1.194 115.770 114.554 0.037 0.000 2.902 44 T HA 0.688 5.038 4.350 0.000 0.000 0.283 44 T C -2.483 172.235 174.700 0.029 0.000 1.009 44 T CA -1.849 60.271 62.100 0.034 0.000 1.051 44 T CB 1.725 70.608 68.868 0.025 0.000 0.999 44 T HN 0.430 nan 8.240 nan 0.000 0.474 45 P HA 0.320 nan 4.420 nan 0.000 0.282 45 P C -0.086 177.220 177.300 0.010 0.000 1.286 45 P CA -0.625 62.485 63.100 0.017 0.000 0.777 45 P CB 0.524 32.234 31.700 0.017 0.000 1.184 46 K N -0.976 119.425 120.400 0.003 0.000 2.041 46 K HA 0.391 4.711 4.320 0.000 0.000 0.277 46 K C 1.032 177.631 176.600 -0.000 0.000 0.965 46 K CA -0.678 55.610 56.287 0.001 0.000 1.138 46 K CB -0.403 32.095 32.500 -0.003 0.000 3.194 46 K HN 0.019 nan 8.250 nan 0.000 1.085 47 K N 0.121 120.519 120.400 -0.003 0.000 2.298 47 K HA -0.247 4.073 4.320 0.000 0.000 0.122 47 K C -1.314 175.285 176.600 -0.001 0.000 0.799 47 K CA 2.512 58.797 56.287 -0.003 0.000 0.731 47 K CB -1.324 31.172 32.500 -0.007 0.000 0.459 47 K HN 0.752 nan 8.250 nan 0.000 0.988 48 P HA 0.270 nan 4.420 nan 0.000 0.306 48 P C -1.336 175.966 177.300 0.004 0.000 1.678 48 P CA -0.018 63.083 63.100 0.002 0.000 1.350 48 P CB 0.221 31.921 31.700 0.001 0.000 1.627 49 N N -0.499 118.204 118.700 0.005 0.000 2.471 49 N HA 0.542 5.282 4.740 0.000 0.000 0.288 49 N C -0.987 174.531 175.510 0.012 0.000 1.220 49 N CA -0.622 52.433 53.050 0.009 0.000 0.893 49 N CB 1.379 39.870 38.487 0.008 0.000 1.256 49 N HN -0.162 nan 8.380 nan 0.000 0.534 50 S N 0.030 115.740 115.700 0.017 0.000 2.546 50 S HA 0.832 5.302 4.470 0.000 0.000 0.272 50 S C -1.715 172.901 174.600 0.026 0.000 1.140 50 S CA -0.228 57.984 58.200 0.020 0.000 0.920 50 S CB 1.119 64.329 63.200 0.016 0.000 1.083 50 S HN 0.834 nan 8.310 nan 0.000 0.476 51 A N 3.126 125.965 122.820 0.032 0.000 2.395 51 A HA 0.448 4.768 4.320 0.000 0.000 0.296 51 A C -2.191 175.420 177.584 0.045 0.000 0.983 51 A CA -0.759 51.302 52.037 0.040 0.000 0.581 51 A CB 0.094 19.124 19.000 0.050 0.000 1.426 51 A HN 0.830 nan 8.150 nan 0.000 0.503 52 L N 1.295 122.548 121.223 0.050 0.000 2.504 52 L HA 0.380 4.720 4.340 0.000 0.000 0.249 52 L C 0.566 177.478 176.870 0.070 0.000 1.120 52 L CA -0.474 54.397 54.840 0.052 0.000 0.997 52 L CB 0.465 42.549 42.059 0.041 0.000 1.349 52 L HN 0.715 nan 8.230 nan 0.000 0.439 53 R N 1.601 122.157 120.500 0.094 0.000 2.538 53 R HA 0.026 4.366 4.340 0.000 0.000 0.282 53 R C -0.300 176.051 176.300 0.085 0.000 1.009 53 R CA 0.246 56.437 56.100 0.151 0.000 1.063 53 R CB 0.392 30.814 30.300 0.205 0.000 0.945 53 R HN 0.164 nan 8.270 nan 0.000 0.414 54 K N 2.476 122.867 120.400 -0.014 0.000 2.248 54 K HA 0.312 4.632 4.320 0.000 0.000 0.281 54 K C -0.878 175.590 176.600 -0.220 0.000 1.054 54 K CA -0.280 55.938 56.287 -0.114 0.000 0.903 54 K CB 1.496 33.911 32.500 -0.142 0.000 1.077 54 K HN 0.228 nan 8.250 nan 0.000 0.474 55 V N 0.719 120.568 119.914 -0.109 0.000 3.155 55 V HA 0.892 5.012 4.120 0.000 0.000 0.313 55 V C -0.846 175.195 176.094 -0.088 0.000 1.162 55 V CA -1.257 60.996 62.300 -0.078 0.000 1.048 55 V CB 2.114 33.948 31.823 0.019 0.000 1.092 55 V HN 0.746 nan 8.190 nan 0.000 0.447 56 A N 1.121 123.909 122.820 -0.053 0.000 2.427 56 A HA 0.731 5.051 4.320 0.000 0.000 0.298 56 A C -0.884 176.698 177.584 -0.003 0.000 1.036 56 A CA -0.736 51.277 52.037 -0.041 0.000 0.701 56 A CB 1.591 20.551 19.000 -0.067 0.000 1.250 56 A HN 0.553 nan 8.150 nan 0.000 0.412 57 K N 2.297 122.696 120.400 -0.001 0.000 2.219 57 K HA 0.349 4.669 4.320 0.000 0.000 0.280 57 K C -0.590 176.010 176.600 -0.001 0.000 1.104 57 K CA -0.044 56.248 56.287 0.008 0.000 0.925 57 K CB 0.897 33.399 32.500 0.003 0.000 1.261 57 K HN 0.444 nan 8.250 nan 0.000 0.445 58 V N 3.278 123.196 119.914 0.006 0.000 2.439 58 V HA 0.244 4.364 4.120 0.000 0.000 0.282 58 V C 0.487 176.580 176.094 -0.002 0.000 1.039 58 V CA -0.840 61.458 62.300 -0.004 0.000 0.913 58 V CB 1.351 33.169 31.823 -0.007 0.000 0.983 58 V HN 0.510 nan 8.190 nan 0.000 0.460 59 R N 5.014 125.509 120.500 -0.009 0.000 2.235 59 R HA 0.342 4.682 4.340 0.000 0.000 0.338 59 R C -0.647 175.656 176.300 0.006 0.000 1.087 59 R CA -0.345 55.754 56.100 -0.001 0.000 0.948 59 R CB -0.008 30.281 30.300 -0.018 0.000 1.099 59 R HN 0.501 nan 8.270 nan 0.000 0.483 60 L N 3.339 124.578 121.223 0.025 0.000 2.467 60 L HA 0.101 4.441 4.340 0.000 0.000 0.270 60 L C 1.552 178.443 176.870 0.035 0.000 1.205 60 L CA 0.699 55.553 54.840 0.023 0.000 0.828 60 L CB 1.156 43.235 42.059 0.034 0.000 1.101 60 L HN 0.893 nan 8.230 nan 0.000 0.479 61 T N -3.242 111.324 114.554 0.022 0.000 3.088 61 T HA -0.061 4.289 4.350 0.000 0.000 0.259 61 T C 1.264 175.989 174.700 0.042 0.000 1.122 61 T CA 0.700 62.814 62.100 0.023 0.000 1.095 61 T CB -0.158 68.718 68.868 0.014 0.000 0.930 61 T HN 0.600 nan 8.240 nan 0.000 0.508 62 S N 0.568 116.303 115.700 0.059 0.000 2.671 62 S HA 0.466 4.936 4.470 0.000 0.000 0.220 62 S C 1.643 176.368 174.600 0.208 0.000 0.951 62 S CA -0.030 58.229 58.200 0.098 0.000 0.932 62 S CB -0.708 62.512 63.200 0.033 0.000 0.777 62 S HN 1.136 nan 8.310 nan 0.000 0.508 63 G N 0.125 109.014 108.800 0.148 0.000 2.160 63 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 63 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 63 G C -0.319 174.637 174.900 0.092 0.000 1.022 63 G CA 0.135 45.294 45.100 0.099 0.000 0.741 63 G HN 0.540 nan 8.290 nan 0.000 0.508 64 Y N -0.764 119.519 120.300 -0.029 0.000 2.598 64 Y HA 0.643 5.193 4.550 0.000 0.000 0.340 64 Y C 0.162 176.040 175.900 -0.036 0.000 1.038 64 Y CA -1.286 56.796 58.100 -0.031 0.000 1.100 64 Y CB 1.973 40.405 38.460 -0.048 0.000 1.281 64 Y HN 0.076 nan 8.280 nan 0.000 0.488 65 E N 1.219 121.495 120.200 0.127 0.000 2.873 65 E HA 0.383 4.733 4.350 0.000 0.000 0.232 65 E C -1.128 175.524 176.600 0.086 0.000 1.123 65 E CA -0.414 56.025 56.400 0.064 0.000 0.809 65 E CB 0.957 30.669 29.700 0.020 0.000 1.366 65 E HN 0.417 nan 8.360 nan 0.000 0.400 66 V N -0.839 119.125 119.914 0.084 0.000 3.093 66 V HA 0.826 4.946 4.120 0.000 0.000 0.320 66 V C 0.261 176.408 176.094 0.089 0.000 1.093 66 V CA -0.758 61.608 62.300 0.109 0.000 1.016 66 V CB 1.915 33.803 31.823 0.107 0.000 1.096 66 V HN 0.459 nan 8.190 nan 0.000 0.452 67 T N 0.176 114.811 114.554 0.136 0.000 2.867 67 T HA 0.860 5.210 4.350 0.000 0.000 0.282 67 T C -0.276 174.518 174.700 0.157 0.000 1.000 67 T CA 0.025 62.188 62.100 0.106 0.000 1.042 67 T CB 1.208 70.127 68.868 0.085 0.000 0.973 67 T HN 1.982 nan 8.240 nan 0.000 0.465 68 A N 2.640 125.523 122.820 0.104 0.000 2.414 68 A HA 0.635 4.955 4.320 0.000 0.000 0.306 68 A C -1.163 176.454 177.584 0.054 0.000 1.054 68 A CA -0.950 51.160 52.037 0.121 0.000 0.724 68 A CB 1.062 20.135 19.000 0.123 0.000 1.267 68 A HN 0.917 nan 8.150 nan 0.000 0.418 69 Y N 1.522 121.737 120.300 -0.141 0.000 2.397 69 Y HA 0.493 5.043 4.550 0.000 0.000 0.335 69 Y C 0.043 175.860 175.900 -0.138 0.000 1.213 69 Y CA -0.091 57.881 58.100 -0.212 0.000 1.391 69 Y CB 0.550 38.723 38.460 -0.478 0.000 1.293 69 Y HN 0.484 nan 8.280 nan 0.000 0.557 70 I N 8.499 128.580 120.570 -0.816 0.000 2.503 70 I HA 0.238 4.408 4.170 0.000 0.000 0.277 70 I C -2.190 173.615 176.117 -0.519 0.000 1.078 70 I CA -2.020 58.973 61.300 -0.511 0.000 1.184 70 I CB 0.481 38.167 38.000 -0.523 0.000 1.353 70 I HN 0.458 nan 8.210 nan 0.000 0.490 71 P HA 0.206 nan 4.420 nan 0.000 0.269 71 P C 0.279 177.733 177.300 0.256 0.000 1.217 71 P CA 0.640 63.887 63.100 0.245 0.000 0.783 71 P CB 0.982 32.969 31.700 0.479 0.000 0.898 72 G N 1.092 110.084 108.800 0.320 0.000 2.629 72 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 72 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 72 G C 0.537 175.451 174.900 0.023 0.000 1.232 72 G CA -0.403 44.762 45.100 0.108 0.000 0.803 72 G HN 0.398 nan 8.290 nan 0.000 0.638 73 E N -0.050 120.115 120.200 -0.059 0.000 2.033 73 E HA 0.003 4.353 4.350 0.000 0.000 0.199 73 E C 1.548 178.152 176.600 0.006 0.000 1.011 73 E CA 2.116 58.497 56.400 -0.033 0.000 0.815 73 E CB -0.276 29.387 29.700 -0.063 0.000 0.755 73 E HN 1.408 nan 8.360 nan 0.000 0.451 74 G N -0.029 108.779 108.800 0.014 0.000 2.696 74 G HA2 0.462 4.422 3.960 0.000 0.000 0.295 74 G HA3 0.462 4.422 3.960 0.000 0.000 0.295 74 G C -0.804 174.134 174.900 0.064 0.000 1.398 74 G CA -0.556 44.556 45.100 0.021 0.000 0.920 74 G HN 0.205 nan 8.290 nan 0.000 0.492 75 H N -0.469 118.591 119.070 -0.017 0.000 2.960 75 H HA 0.598 5.154 4.556 0.000 0.000 0.302 75 H C -0.847 174.479 175.328 -0.003 0.000 1.515 75 H CA -0.698 55.344 56.048 -0.009 0.000 1.431 75 H CB 2.113 31.863 29.762 -0.020 0.000 1.890 75 H HN 0.534 nan 8.280 nan 0.000 0.762 76 N N 0.656 119.421 118.700 0.108 0.000 2.604 76 N HA 0.148 4.888 4.740 0.000 0.000 0.284 76 N C -1.443 174.166 175.510 0.164 0.000 1.716 76 N CA -0.256 52.811 53.050 0.028 0.000 0.859 76 N CB -0.244 38.259 38.487 0.026 0.000 1.403 76 N HN 0.427 nan 8.380 nan 0.000 0.501 77 L N 0.654 122.125 121.223 0.413 0.000 2.295 77 L HA 0.464 4.804 4.340 0.000 0.000 0.285 77 L C 0.370 177.345 176.870 0.175 0.000 1.035 77 L CA -0.497 54.489 54.840 0.243 0.000 0.806 77 L CB 1.696 43.849 42.059 0.156 0.000 1.214 77 L HN 0.063 nan 8.230 nan 0.000 0.426 78 Q N 1.393 121.259 119.800 0.111 0.000 2.252 78 Q HA 0.274 4.614 4.340 0.000 0.000 0.256 78 Q C -0.401 175.648 176.000 0.081 0.000 1.020 78 Q CA -0.871 54.986 55.803 0.090 0.000 0.913 78 Q CB 1.604 30.389 28.738 0.079 0.000 1.286 78 Q HN 0.493 nan 8.270 nan 0.000 0.480 79 E N 1.083 121.326 120.200 0.071 0.000 3.079 79 E HA -0.095 4.255 4.350 0.000 0.000 0.267 79 E C -0.232 176.389 176.600 0.036 0.000 1.509 79 E CA 0.394 56.813 56.400 0.032 0.000 1.630 79 E CB -0.125 29.588 29.700 0.023 0.000 1.373 79 E HN 0.413 nan 8.360 nan 0.000 0.439 80 H N -1.331 117.747 119.070 0.015 0.000 2.358 80 H HA -0.019 4.537 4.556 0.000 0.000 0.165 80 H C -0.514 174.817 175.328 0.004 0.000 1.039 80 H CA 0.048 56.100 56.048 0.006 0.000 0.690 80 H CB 0.030 29.794 29.762 0.003 0.000 1.125 80 H HN 0.157 nan 8.280 nan 0.000 0.480 81 S N 1.228 117.004 115.700 0.126 0.000 2.528 81 S HA 0.415 4.885 4.470 0.000 0.000 0.277 81 S C 0.766 175.404 174.600 0.064 0.000 1.297 81 S CA -0.615 57.638 58.200 0.089 0.000 1.052 81 S CB 2.372 65.623 63.200 0.085 0.000 0.917 81 S HN 0.084 nan 8.310 nan 0.000 0.492 82 V N 3.115 123.052 119.914 0.039 0.000 2.811 82 V HA 0.431 4.551 4.120 0.000 0.000 0.302 82 V C 0.420 176.575 176.094 0.100 0.000 1.063 82 V CA -0.225 62.069 62.300 -0.010 0.000 1.088 82 V CB 0.875 32.596 31.823 -0.170 0.000 0.982 82 V HN 0.796 nan 8.190 nan 0.000 0.485 83 V N 3.792 123.796 119.914 0.149 0.000 3.204 83 V HA 0.458 4.578 4.120 0.000 0.000 0.298 83 V C -1.335 174.954 176.094 0.326 0.000 1.328 83 V CA -0.693 61.769 62.300 0.270 0.000 1.035 83 V CB 2.446 34.342 31.823 0.122 0.000 1.095 83 V HN 0.699 nan 8.190 nan 0.000 0.442 84 L N 3.914 125.272 121.223 0.225 0.000 2.287 84 L HA 0.641 4.981 4.340 0.000 0.000 0.287 84 L C -0.399 176.535 176.870 0.105 0.000 1.022 84 L CA 0.280 55.196 54.840 0.127 0.000 0.814 84 L CB 1.148 43.126 42.059 -0.137 0.000 1.217 84 L HN 0.510 nan 8.230 nan 0.000 0.420 85 I N 4.952 125.602 120.570 0.133 0.000 2.532 85 I HA 0.350 4.520 4.170 0.000 0.000 0.292 85 I C 1.006 177.293 176.117 0.282 0.000 1.014 85 I CA -0.227 61.160 61.300 0.144 0.000 1.340 85 I CB 1.224 39.222 38.000 -0.003 0.000 1.422 85 I HN 0.753 nan 8.210 nan 0.000 0.528 86 R N 3.477 124.168 120.500 0.318 0.000 2.521 86 R HA 0.380 4.720 4.340 0.000 0.000 0.289 86 R C 0.268 176.675 176.300 0.178 0.000 0.936 86 R CA 0.283 56.588 56.100 0.342 0.000 1.089 86 R CB 0.722 31.265 30.300 0.405 0.000 1.348 86 R HN 0.827 nan 8.270 nan 0.000 0.536 87 G N -0.297 108.689 108.800 0.311 0.000 2.879 87 G HA2 0.313 4.273 3.960 0.000 0.000 0.686 87 G HA3 0.313 4.273 3.960 0.000 0.000 0.686 87 G C 0.016 174.971 174.900 0.093 0.000 1.115 87 G CA -0.363 44.854 45.100 0.195 0.000 0.770 87 G HN 1.075 nan 8.290 nan 0.000 0.601 88 G N 1.302 110.111 108.800 0.016 0.000 3.313 88 G HA2 0.420 4.380 3.960 0.000 0.000 0.659 88 G HA3 0.420 4.380 3.960 0.000 0.000 0.659 88 G C -0.170 174.796 174.900 0.110 0.000 1.286 88 G CA 0.121 45.236 45.100 0.026 0.000 1.077 88 G HN 0.921 nan 8.290 nan 0.000 0.551 89 R N -0.154 120.340 120.500 -0.010 0.000 2.580 89 R HA 0.655 4.995 4.340 0.000 0.000 0.267 89 R C -0.091 176.207 176.300 -0.004 0.000 1.125 89 R CA -0.647 55.422 56.100 -0.051 0.000 1.188 89 R CB 1.121 31.359 30.300 -0.103 0.000 1.155 89 R HN 0.326 nan 8.270 nan 0.000 0.586 90 V N 2.324 122.173 119.914 -0.109 0.000 2.305 90 V HA 0.043 4.163 4.120 0.000 0.000 0.275 90 V C 0.871 176.886 176.094 -0.131 0.000 1.020 90 V CA -0.447 61.739 62.300 -0.189 0.000 0.811 90 V CB 1.066 32.657 31.823 -0.387 0.000 1.031 90 V HN 0.712 nan 8.190 nan 0.000 0.439 91 K N 3.201 123.545 120.400 -0.094 0.000 2.163 91 K HA -0.244 4.076 4.320 0.000 0.000 0.210 91 K C 1.281 177.844 176.600 -0.062 0.000 1.048 91 K CA 2.318 58.565 56.287 -0.067 0.000 0.928 91 K CB -0.007 32.462 32.500 -0.052 0.000 0.716 91 K HN 0.617 nan 8.250 nan 0.000 0.459 92 D N -0.767 119.588 120.400 -0.075 0.000 2.277 92 D HA 0.047 4.687 4.640 0.000 0.000 0.208 92 D C -0.233 176.044 176.300 -0.039 0.000 0.962 92 D CA 0.660 54.630 54.000 -0.051 0.000 0.865 92 D CB 0.214 40.985 40.800 -0.048 0.000 0.939 92 D HN 0.203 nan 8.370 nan 0.000 0.510 93 L N 1.334 122.525 121.223 -0.054 0.000 2.356 93 L HA 0.399 4.739 4.340 0.000 0.000 0.264 93 L C -2.420 174.432 176.870 -0.030 0.000 1.029 93 L CA -1.929 52.894 54.840 -0.028 0.000 0.897 93 L CB 1.686 43.735 42.059 -0.017 0.000 1.256 93 L HN -0.341 nan 8.230 nan 0.000 0.444 94 P HA 0.136 nan 4.420 nan 0.000 0.266 94 P C 0.996 178.289 177.300 -0.011 0.000 1.195 94 P CA 0.596 63.684 63.100 -0.020 0.000 0.768 94 P CB 1.028 32.721 31.700 -0.012 0.000 0.838 95 G N 0.895 109.685 108.800 -0.016 0.000 2.234 95 G HA2 -0.201 3.759 3.960 0.000 0.000 0.235 95 G HA3 -0.201 3.759 3.960 0.000 0.000 0.235 95 G C -0.104 174.798 174.900 0.004 0.000 0.997 95 G CA -0.024 45.078 45.100 0.002 0.000 0.623 95 G HN 0.522 nan 8.290 nan 0.000 0.514 96 V N 1.408 121.309 119.914 -0.021 0.000 2.318 96 V HA 0.537 4.657 4.120 0.000 0.000 0.271 96 V C 1.043 177.072 176.094 -0.110 0.000 1.030 96 V CA -0.304 61.983 62.300 -0.021 0.000 0.844 96 V CB 0.987 32.803 31.823 -0.012 0.000 1.015 96 V HN 0.372 nan 8.190 nan 0.000 0.460 97 R N 2.800 123.169 120.500 -0.219 0.000 2.509 97 R HA 0.358 4.698 4.340 0.000 0.000 0.300 97 R C -0.899 174.952 176.300 -0.748 0.000 0.985 97 R CA 0.007 55.808 56.100 -0.498 0.000 1.092 97 R CB 0.517 30.424 30.300 -0.657 0.000 1.237 97 R HN 0.661 nan 8.270 nan 0.000 0.546 98 Y N -1.318 119.009 120.300 0.044 0.000 2.581 98 Y HA 0.411 4.962 4.550 0.000 0.000 0.345 98 Y C -0.139 175.818 175.900 0.096 0.000 1.036 98 Y CA -1.275 56.882 58.100 0.094 0.000 1.042 98 Y CB 1.446 39.943 38.460 0.061 0.000 1.289 98 Y HN -0.093 nan 8.280 nan 0.000 0.471 99 H N 0.580 119.797 119.070 0.245 0.000 2.731 99 H HA 0.610 5.166 4.556 0.000 0.000 0.368 99 H C -0.863 174.564 175.328 0.164 0.000 1.168 99 H CA -0.747 55.426 56.048 0.207 0.000 1.181 99 H CB 1.576 31.437 29.762 0.165 0.000 1.743 99 H HN 0.470 nan 8.280 nan 0.000 0.547 100 I N 1.768 122.470 120.570 0.220 0.000 2.428 100 I HA 0.142 4.312 4.170 0.000 0.000 0.296 100 I C -0.235 175.952 176.117 0.116 0.000 0.985 100 I CA -0.892 60.486 61.300 0.130 0.000 1.260 100 I CB 1.471 39.502 38.000 0.051 0.000 1.389 100 I HN 0.174 nan 8.210 nan 0.000 0.484 101 V N 7.259 127.208 119.914 0.059 0.000 2.387 101 V HA 0.157 4.277 4.120 0.000 0.000 0.260 101 V C 0.648 176.721 176.094 -0.034 0.000 1.054 101 V CA -0.552 61.742 62.300 -0.009 0.000 0.967 101 V CB -0.040 31.712 31.823 -0.118 0.000 1.036 101 V HN 0.623 nan 8.190 nan 0.000 0.481 102 R N 3.982 124.481 120.500 -0.002 0.000 2.489 102 R HA 0.376 4.716 4.340 0.000 0.000 0.287 102 R C 1.253 177.544 176.300 -0.015 0.000 1.053 102 R CA 0.701 56.815 56.100 0.024 0.000 1.036 102 R CB 0.351 30.712 30.300 0.102 0.000 0.966 102 R HN 1.052 nan 8.270 nan 0.000 0.432 103 G N 1.150 109.938 108.800 -0.020 0.000 2.184 103 G HA2 -0.227 3.733 3.960 0.000 0.000 0.206 103 G HA3 -0.227 3.733 3.960 0.000 0.000 0.206 103 G C -0.198 174.638 174.900 -0.106 0.000 0.995 103 G CA -0.324 44.749 45.100 -0.044 0.000 0.651 103 G HN 0.432 nan 8.290 nan 0.000 0.511 104 V N 1.055 120.870 119.914 -0.165 0.000 2.555 104 V HA 0.748 4.868 4.120 0.000 0.000 0.302 104 V C 0.892 176.852 176.094 -0.224 0.000 1.038 104 V CA -0.204 61.888 62.300 -0.347 0.000 0.887 104 V CB 0.800 32.255 31.823 -0.613 0.000 0.991 104 V HN 0.564 nan 8.190 nan 0.000 0.434 105 Y N 1.470 121.753 120.300 -0.027 0.000 2.887 105 Y HA -0.373 4.177 4.550 0.000 0.000 0.467 105 Y C 1.327 177.227 175.900 -0.000 0.000 1.191 105 Y CA 0.777 58.869 58.100 -0.013 0.000 2.537 105 Y CB -0.945 37.507 38.460 -0.013 0.000 1.225 105 Y HN 0.604 nan 8.280 nan 0.000 0.630 106 D N 1.122 121.657 120.400 0.225 0.000 2.349 106 D HA 0.259 4.899 4.640 0.000 0.000 0.224 106 D C 0.272 176.631 176.300 0.099 0.000 1.029 106 D CA 1.026 55.099 54.000 0.122 0.000 0.879 106 D CB -0.142 40.715 40.800 0.097 0.000 0.906 106 D HN 0.517 nan 8.370 nan 0.000 0.528 107 A N 0.865 123.744 122.820 0.098 0.000 2.310 107 A HA 0.613 4.933 4.320 0.000 0.000 0.300 107 A C 0.673 178.291 177.584 0.057 0.000 1.269 107 A CA -0.494 51.588 52.037 0.075 0.000 0.909 107 A CB 0.184 19.218 19.000 0.057 0.000 1.144 107 A HN 0.139 nan 8.150 nan 0.000 0.540 108 A N 2.727 125.585 122.820 0.063 0.000 2.366 108 A HA 0.581 4.901 4.320 0.000 0.000 0.250 108 A C 1.139 178.755 177.584 0.054 0.000 1.099 108 A CA 0.332 52.398 52.037 0.049 0.000 0.794 108 A CB -0.248 18.779 19.000 0.045 0.000 1.056 108 A HN 1.434 nan 8.150 nan 0.000 0.499 109 G N -1.619 107.210 108.800 0.047 0.000 2.485 109 G HA2 0.449 4.409 3.960 0.000 0.000 0.260 109 G HA3 0.449 4.409 3.960 0.000 0.000 0.260 109 G C -0.619 174.325 174.900 0.073 0.000 1.459 109 G CA -0.066 45.073 45.100 0.064 0.000 1.060 109 G HN 0.954 nan 8.290 nan 0.000 0.546 110 V N 1.232 121.192 119.914 0.078 0.000 2.284 110 V HA 0.242 4.362 4.120 0.000 0.000 0.274 110 V C 0.221 176.318 176.094 0.006 0.000 1.023 110 V CA -0.682 61.640 62.300 0.036 0.000 0.808 110 V CB 0.692 32.515 31.823 0.000 0.000 1.035 110 V HN 0.553 nan 8.190 nan 0.000 0.445 111 K N 2.737 123.138 120.400 0.003 0.000 2.440 111 K HA 0.125 4.445 4.320 0.000 0.000 0.270 111 K C 0.498 177.086 176.600 -0.019 0.000 0.980 111 K CA 0.312 56.596 56.287 -0.004 0.000 0.953 111 K CB 0.165 32.663 32.500 -0.004 0.000 0.925 111 K HN 0.684 nan 8.250 nan 0.000 0.497 112 D N -0.309 120.081 120.400 -0.016 0.000 2.911 112 D HA -0.167 4.473 4.640 0.000 0.000 0.199 112 D C -0.271 176.009 176.300 -0.032 0.000 1.041 112 D CA 1.020 55.006 54.000 -0.023 0.000 1.013 112 D CB -0.389 40.395 40.800 -0.027 0.000 1.093 112 D HN 0.378 nan 8.370 nan 0.000 0.431 113 R N 0.718 121.196 120.500 -0.035 0.000 2.643 113 R HA 0.162 4.502 4.340 0.000 0.000 0.270 113 R C 1.481 177.771 176.300 -0.017 0.000 1.061 113 R CA 0.474 56.546 56.100 -0.047 0.000 1.107 113 R CB 0.638 30.916 30.300 -0.037 0.000 0.999 113 R HN 0.117 nan 8.270 nan 0.000 0.460 114 K N 1.911 122.303 120.400 -0.014 0.000 2.585 114 K HA 0.142 4.462 4.320 0.000 0.000 0.210 114 K C 0.789 177.398 176.600 0.016 0.000 1.504 114 K CA 0.185 56.473 56.287 0.002 0.000 1.029 114 K CB 0.836 33.334 32.500 -0.004 0.000 1.332 114 K HN 0.389 nan 8.250 nan 0.000 0.569 115 K N 0.907 121.320 120.400 0.022 0.000 2.629 115 K HA 0.204 4.524 4.320 0.000 0.000 0.239 115 K C 1.118 177.763 176.600 0.076 0.000 1.102 115 K CA 0.169 56.480 56.287 0.041 0.000 1.019 115 K CB -0.067 32.454 32.500 0.035 0.000 1.481 115 K HN -0.234 nan 8.250 nan 0.000 0.455 116 S N 2.655 118.429 115.700 0.123 0.000 3.110 116 S HA 0.065 4.535 4.470 0.000 0.000 0.253 116 S C 1.048 175.786 174.600 0.231 0.000 1.074 116 S CA 0.205 58.510 58.200 0.175 0.000 1.201 116 S CB -0.503 62.847 63.200 0.249 0.000 0.889 116 S HN 0.209 nan 8.310 nan 0.000 0.490 117 R N 1.589 122.184 120.500 0.159 0.000 2.133 117 R HA -0.182 4.158 4.340 0.000 0.000 0.247 117 R C 2.641 179.004 176.300 0.104 0.000 1.151 117 R CA 1.826 58.013 56.100 0.144 0.000 0.971 117 R CB -0.740 29.607 30.300 0.078 0.000 0.866 117 R HN 0.643 nan 8.270 nan 0.000 0.447 118 S N 0.972 116.705 115.700 0.055 0.000 2.374 118 S HA -0.169 4.301 4.470 0.000 0.000 0.227 118 S C 0.706 175.295 174.600 -0.019 0.000 1.037 118 S CA 0.893 59.100 58.200 0.013 0.000 1.024 118 S CB -0.174 63.026 63.200 0.000 0.000 0.861 118 S HN 0.220 nan 8.310 nan 0.000 0.456 119 K N 0.319 120.688 120.400 -0.052 0.000 2.202 119 K HA 0.342 4.662 4.320 0.000 0.000 0.264 119 K C -0.253 176.223 176.600 -0.208 0.000 1.010 119 K CA -0.024 56.112 56.287 -0.252 0.000 0.940 119 K CB 0.084 32.332 32.500 -0.421 0.000 0.983 119 K HN 0.378 nan 8.250 nan 0.000 0.475 120 Y N -0.645 119.667 120.300 0.020 0.000 4.894 120 Y HA -0.265 4.285 4.550 0.000 0.000 0.270 120 Y C 0.901 176.805 175.900 0.006 0.000 0.930 120 Y CA 0.647 58.760 58.100 0.022 0.000 1.814 120 Y CB -2.001 36.475 38.460 0.027 0.000 1.235 120 Y HN 1.030 nan 8.280 nan 0.000 0.480 121 G N 1.865 110.710 108.800 0.076 0.000 2.290 121 G HA2 -0.057 3.903 3.960 0.000 0.000 0.270 121 G HA3 -0.057 3.903 3.960 0.000 0.000 0.270 121 G C -0.021 174.912 174.900 0.055 0.000 0.891 121 G CA 0.840 45.963 45.100 0.038 0.000 1.321 121 G HN 1.215 nan 8.290 nan 0.000 0.425 122 T N -0.480 114.113 114.554 0.064 0.000 2.847 122 T HA 0.622 4.972 4.350 0.000 0.000 0.291 122 T C 0.285 175.004 174.700 0.031 0.000 0.998 122 T CA -1.172 60.957 62.100 0.049 0.000 0.967 122 T CB 2.029 70.932 68.868 0.059 0.000 0.954 122 T HN 0.377 nan 8.240 nan 0.000 0.441 123 K N 1.957 122.369 120.400 0.019 0.000 2.580 123 K HA 0.008 4.328 4.320 0.000 0.000 0.278 123 K C 0.429 177.037 176.600 0.014 0.000 0.960 123 K CA -0.150 56.145 56.287 0.012 0.000 0.988 123 K CB 0.380 32.884 32.500 0.008 0.000 0.887 123 K HN 0.743 nan 8.250 nan 0.000 0.509 124 K N 3.748 124.155 120.400 0.011 0.000 2.412 124 K HA 0.059 4.379 4.320 0.000 0.000 0.284 124 K C -2.101 174.504 176.600 0.008 0.000 1.046 124 K CA -0.989 55.305 56.287 0.010 0.000 0.999 124 K CB 0.138 32.643 32.500 0.008 0.000 0.941 124 K HN 0.292 nan 8.250 nan 0.000 0.474 125 P HA 0.121 nan 4.420 nan 0.000 0.280 125 P C -1.363 175.940 177.300 0.005 0.000 1.244 125 P CA -0.576 62.528 63.100 0.006 0.000 0.784 125 P CB 0.787 32.490 31.700 0.005 0.000 0.913 126 K N 1.554 121.956 120.400 0.003 0.000 2.412 126 K HA 0.089 4.409 4.320 0.000 0.000 0.281 126 K C 0.765 177.367 176.600 0.002 0.000 1.027 126 K CA 0.066 56.354 56.287 0.003 0.000 0.989 126 K CB -0.125 32.376 32.500 0.002 0.000 0.935 126 K HN 0.489 nan 8.250 nan 0.000 0.475 127 E N 1.789 121.990 120.200 0.002 0.000 2.698 127 E HA 0.357 4.707 4.350 0.000 0.000 0.242 127 E C -0.346 176.255 176.600 0.002 0.000 1.243 127 E CA -0.713 55.689 56.400 0.002 0.000 1.483 127 E CB 0.387 30.089 29.700 0.003 0.000 1.495 127 E HN 0.559 nan 8.360 nan 0.000 0.440 128 A N 0.000 122.821 122.820 0.001 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.038 52.037 0.001 0.000 0.836 128 A CB 0.000 19.000 19.000 0.001 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486