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 1n32_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 -1.537 113.016 114.554 -0.001 0.000 2.813 6 T HA 0.245 4.595 4.350 0.000 0.000 0.297 6 T C 1.342 176.042 174.700 -0.001 0.000 1.036 6 T CA -0.632 61.467 62.100 -0.001 0.000 1.044 6 T CB 0.374 69.241 68.868 -0.001 0.000 0.993 6 T HN 0.274 nan 8.240 nan 0.000 0.535 7 I N 1.379 121.948 120.570 -0.001 0.000 2.226 7 I HA -0.120 4.050 4.170 0.000 0.000 0.245 7 I C 2.526 178.642 176.117 -0.001 0.000 1.100 7 I CA 1.487 62.787 61.300 -0.001 0.000 1.374 7 I CB -1.648 36.351 38.000 -0.001 0.000 1.057 7 I HN 0.770 nan 8.210 nan 0.000 0.413 8 N N 1.033 119.733 118.700 -0.001 0.000 2.104 8 N HA -0.226 4.514 4.740 0.000 0.000 0.190 8 N C 1.869 177.379 175.510 -0.001 0.000 1.024 8 N CA 1.467 54.516 53.050 -0.001 0.000 0.853 8 N CB -0.014 38.472 38.487 -0.001 0.000 1.008 8 N HN 0.377 nan 8.380 nan 0.000 0.424 9 Q N -0.484 119.316 119.800 -0.001 0.000 2.119 9 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 9 Q C 2.044 178.043 176.000 -0.001 0.000 0.972 9 Q CA 0.938 56.740 55.803 -0.001 0.000 0.847 9 Q CB -0.034 28.703 28.738 -0.001 0.000 0.903 9 Q HN 0.426 nan 8.270 nan 0.000 0.433 10 L N -0.312 120.910 121.223 -0.001 0.000 2.093 10 L HA -0.151 4.189 4.340 0.000 0.000 0.208 10 L C 2.239 179.109 176.870 -0.001 0.000 1.085 10 L CA 0.564 55.403 54.840 -0.001 0.000 0.755 10 L CB -0.234 41.825 42.059 -0.001 0.000 0.904 10 L HN 0.075 nan 8.230 nan 0.000 0.435 11 V N -0.159 119.754 119.914 -0.001 0.000 2.490 11 V HA -0.247 3.873 4.120 0.000 0.000 0.250 11 V C 2.534 178.628 176.094 -0.001 0.000 1.061 11 V CA 1.674 63.974 62.300 -0.001 0.000 1.064 11 V CB -0.588 31.234 31.823 -0.001 0.000 0.670 11 V HN 0.430 nan 8.190 nan 0.000 0.461 12 R N -0.232 120.267 120.500 -0.001 0.000 2.127 12 R HA 0.027 4.367 4.340 0.000 0.000 0.217 12 R C 2.013 178.313 176.300 -0.001 0.000 1.074 12 R CA 0.894 56.994 56.100 -0.001 0.000 0.991 12 R CB -0.030 30.270 30.300 -0.001 0.000 0.895 12 R HN 0.459 nan 8.270 nan 0.000 0.450 13 K N -0.827 119.573 120.400 -0.001 0.000 2.474 13 K HA 0.188 4.508 4.320 0.000 0.000 0.202 13 K C 0.556 177.156 176.600 -0.001 0.000 1.248 13 K CA 0.440 56.727 56.287 -0.001 0.000 0.946 13 K CB 1.274 33.774 32.500 -0.001 0.000 1.102 13 K HN 0.215 nan 8.250 nan 0.000 0.541 14 G N 2.529 111.328 108.800 -0.001 0.000 2.915 14 G HA2 -0.240 3.720 3.960 0.000 0.000 0.337 14 G HA3 -0.240 3.720 3.960 0.000 0.000 0.337 14 G C -0.894 174.005 174.900 -0.001 0.000 1.477 14 G CA -0.670 44.429 45.100 -0.001 0.000 0.916 14 G HN 0.055 nan 8.290 nan 0.000 0.550 15 R N 0.474 120.973 120.500 -0.002 0.000 2.490 15 R HA 0.359 4.699 4.340 0.000 0.000 0.278 15 R C 0.666 176.964 176.300 -0.002 0.000 1.069 15 R CA -0.425 55.674 56.100 -0.002 0.000 1.080 15 R CB 0.952 31.250 30.300 -0.002 0.000 1.030 15 R HN 0.813 nan 8.270 nan 0.000 0.491 16 E N 2.825 123.024 120.200 -0.002 0.000 2.167 16 E HA 0.106 4.456 4.350 0.000 0.000 0.284 16 E C -0.677 175.921 176.600 -0.003 0.000 1.016 16 E CA -0.499 55.900 56.400 -0.002 0.000 0.817 16 E CB 0.701 30.400 29.700 -0.002 0.000 1.080 16 E HN 0.205 nan 8.360 nan 0.000 0.397 17 K N 2.312 122.711 120.400 -0.003 0.000 2.355 17 K HA 0.106 4.426 4.320 0.000 0.000 0.270 17 K C -0.382 176.216 176.600 -0.004 0.000 1.003 17 K CA -0.436 55.849 56.287 -0.003 0.000 0.957 17 K CB 1.096 33.594 32.500 -0.003 0.000 0.939 17 K HN 0.343 nan 8.250 nan 0.000 0.482 18 V N 4.362 124.273 119.914 -0.005 0.000 2.439 18 V HA 0.045 4.165 4.120 0.000 0.000 0.271 18 V C 0.652 176.742 176.094 -0.006 0.000 1.040 18 V CA -0.043 62.253 62.300 -0.005 0.000 1.002 18 V CB 0.033 31.852 31.823 -0.007 0.000 1.000 18 V HN 0.598 nan 8.190 nan 0.000 0.477 19 R N 4.319 124.817 120.500 -0.004 0.000 2.390 19 R HA 0.397 4.737 4.340 0.000 0.000 0.291 19 R C -0.304 175.993 176.300 -0.006 0.000 1.070 19 R CA -0.490 55.608 56.100 -0.004 0.000 1.014 19 R CB 1.053 31.352 30.300 -0.001 0.000 1.007 19 R HN 0.602 nan 8.270 nan 0.000 0.466 20 K N 2.737 123.133 120.400 -0.007 0.000 2.240 20 K HA 0.203 4.523 4.320 0.000 0.000 0.271 20 K C -0.530 176.064 176.600 -0.009 0.000 1.018 20 K CA -0.758 55.522 56.287 -0.011 0.000 0.874 20 K CB 1.341 33.833 32.500 -0.015 0.000 1.098 20 K HN -0.014 nan 8.250 nan 0.000 0.458 21 K N 1.573 121.967 120.400 -0.010 0.000 2.276 21 K HA 0.132 4.453 4.320 0.000 0.000 0.285 21 K C -0.135 176.457 176.600 -0.014 0.000 1.062 21 K CA -0.041 56.242 56.287 -0.007 0.000 0.918 21 K CB 1.336 33.834 32.500 -0.003 0.000 1.055 21 K HN 0.464 nan 8.250 nan 0.000 0.477 22 S N 2.667 118.360 115.700 -0.011 0.000 2.572 22 S HA 0.086 4.556 4.470 0.000 0.000 0.279 22 S C 0.155 174.738 174.600 -0.029 0.000 1.341 22 S CA -0.013 58.173 58.200 -0.022 0.000 1.043 22 S CB 0.329 63.519 63.200 -0.016 0.000 0.887 22 S HN 0.557 nan 8.310 nan 0.000 0.516 23 K N 2.451 122.815 120.400 -0.059 0.000 2.455 23 K HA 0.305 4.625 4.320 0.000 0.000 0.206 23 K C -0.912 175.596 176.600 -0.153 0.000 1.027 23 K CA -0.062 56.172 56.287 -0.090 0.000 1.113 23 K CB 0.917 33.353 32.500 -0.105 0.000 0.850 23 K HN 0.352 nan 8.250 nan 0.000 0.503 24 V N 1.821 121.677 119.914 -0.097 0.000 2.703 24 V HA 0.137 4.257 4.120 0.000 0.000 0.290 24 V C -2.717 173.415 176.094 0.063 0.000 1.035 24 V CA -1.052 61.198 62.300 -0.083 0.000 1.185 24 V CB 1.116 32.875 31.823 -0.106 0.000 1.178 24 V HN -0.004 nan 8.190 nan 0.000 0.562 25 P HA 0.122 nan 4.420 nan 0.000 0.238 25 P C 0.968 178.106 177.300 -0.270 0.000 1.649 25 P CA 0.407 63.465 63.100 -0.071 0.000 0.960 25 P CB 0.085 31.774 31.700 -0.018 0.000 1.911 26 A N 1.171 123.948 122.820 -0.072 0.000 2.291 26 A HA 0.156 4.476 4.320 0.000 0.000 0.220 26 A C 0.759 178.241 177.584 -0.169 0.000 1.262 26 A CA -0.158 51.815 52.037 -0.108 0.000 0.867 26 A CB -1.102 17.932 19.000 0.057 0.000 0.888 26 A HN 0.379 nan 8.150 nan 0.000 0.487 27 L N -1.838 119.248 121.223 -0.229 0.000 0.728 27 L HA -0.379 3.961 4.340 0.000 0.000 0.357 27 L C 1.276 178.108 176.870 -0.064 0.000 1.089 27 L CA 1.788 56.542 54.840 -0.144 0.000 1.221 27 L CB -0.267 41.707 42.059 -0.141 0.000 0.123 27 L HN 0.714 nan 8.230 nan 0.000 0.126 28 K N 0.421 120.805 120.400 -0.027 0.000 3.290 28 K HA -0.267 4.053 4.320 0.000 0.000 0.309 28 K C 0.940 177.529 176.600 -0.019 0.000 1.207 28 K CA 1.745 58.025 56.287 -0.011 0.000 0.939 28 K CB -1.692 30.807 32.500 -0.002 0.000 1.230 28 K HN 2.193 nan 8.250 nan 0.000 0.428 29 G N -0.685 108.096 108.800 -0.032 0.000 2.321 29 G HA2 -0.266 3.694 3.960 0.000 0.000 0.287 29 G HA3 -0.266 3.694 3.960 0.000 0.000 0.287 29 G C 0.220 175.093 174.900 -0.045 0.000 1.018 29 G CA 1.016 46.093 45.100 -0.039 0.000 0.855 29 G HN 0.891 nan 8.290 nan 0.000 0.507 30 A N -0.350 122.446 122.820 -0.040 0.000 2.327 30 A HA 0.734 5.054 4.320 0.000 0.000 0.255 30 A C -0.046 177.479 177.584 -0.098 0.000 1.099 30 A CA -0.320 51.696 52.037 -0.035 0.000 0.801 30 A CB 0.581 19.584 19.000 0.005 0.000 1.062 30 A HN 0.159 nan 8.150 nan 0.000 0.496 31 P HA 0.206 nan 4.420 nan 0.000 0.226 31 P C -0.635 176.202 177.300 -0.772 0.000 1.161 31 P CA 0.837 63.660 63.100 -0.461 0.000 0.804 31 P CB 0.143 31.571 31.700 -0.454 0.000 0.829 32 F N -1.723 118.234 119.950 0.012 0.000 2.641 32 F HA 0.586 5.113 4.527 0.000 0.000 0.308 32 F C 0.095 175.908 175.800 0.021 0.000 1.105 32 F CA -0.938 57.074 58.000 0.020 0.000 0.964 32 F CB 1.624 40.628 39.000 0.007 0.000 1.294 32 F HN -0.526 nan 8.300 nan 0.000 0.442 33 R N 1.214 121.845 120.500 0.218 0.000 2.628 33 R HA 0.673 5.013 4.340 0.000 0.000 0.288 33 R C -1.089 175.288 176.300 0.128 0.000 0.980 33 R CA -1.104 55.069 56.100 0.121 0.000 0.891 33 R CB 1.780 32.094 30.300 0.025 0.000 1.188 33 R HN 0.782 nan 8.270 nan 0.000 0.450 34 R N 0.961 121.542 120.500 0.134 0.000 2.598 34 R HA 0.892 5.232 4.340 0.000 0.000 0.279 34 R C -0.210 176.141 176.300 0.085 0.000 0.984 34 R CA -0.526 55.674 56.100 0.166 0.000 0.999 34 R CB 1.633 32.099 30.300 0.276 0.000 1.114 34 R HN 0.625 nan 8.270 nan 0.000 0.493 35 G N 0.218 109.065 108.800 0.078 0.000 2.731 35 G HA2 0.527 4.487 3.960 0.000 0.000 0.309 35 G HA3 0.527 4.487 3.960 0.000 0.000 0.309 35 G C -1.664 173.252 174.900 0.027 0.000 1.273 35 G CA -0.705 44.415 45.100 0.034 0.000 0.798 35 G HN 0.475 nan 8.290 nan 0.000 0.509 36 V N -0.384 119.537 119.914 0.012 0.000 2.709 36 V HA 0.360 4.480 4.120 0.000 0.000 0.308 36 V C -0.104 175.983 176.094 -0.011 0.000 1.062 36 V CA -0.831 61.474 62.300 0.008 0.000 0.901 36 V CB 1.467 33.296 31.823 0.011 0.000 1.003 36 V HN 0.964 nan 8.190 nan 0.000 0.425 37 C N 3.250 122.540 119.300 -0.016 0.000 2.648 37 C HA 0.231 4.691 4.460 0.000 0.000 0.415 37 C C 1.993 176.929 174.990 -0.090 0.000 1.366 37 C CA -0.006 58.989 59.018 -0.039 0.000 1.756 37 C CB -0.465 27.260 27.740 -0.025 0.000 2.549 37 C HN 1.034 nan 8.230 nan 0.000 0.597 38 T N 1.682 116.190 114.554 -0.077 0.000 2.939 38 T HA 0.087 4.437 4.350 0.000 0.000 0.254 38 T C 0.622 175.264 174.700 -0.096 0.000 1.041 38 T CA 0.877 62.917 62.100 -0.099 0.000 1.142 38 T CB 0.131 68.965 68.868 -0.057 0.000 0.874 38 T HN 0.581 nan 8.240 nan 0.000 0.452 39 V N 0.592 120.471 119.914 -0.059 0.000 3.114 39 V HA 0.634 4.754 4.120 0.000 0.000 0.308 39 V C -1.223 174.858 176.094 -0.022 0.000 1.168 39 V CA -0.977 61.299 62.300 -0.039 0.000 1.015 39 V CB 2.665 34.474 31.823 -0.023 0.000 1.050 39 V HN -0.051 nan 8.190 nan 0.000 0.433 40 V N 3.346 123.258 119.914 -0.003 0.000 2.686 40 V HA 0.933 5.053 4.120 0.000 0.000 0.306 40 V C -0.448 175.664 176.094 0.030 0.000 1.065 40 V CA -0.460 61.851 62.300 0.018 0.000 0.894 40 V CB 1.955 33.821 31.823 0.071 0.000 1.004 40 V HN 1.054 nan 8.190 nan 0.000 0.424 41 R N 2.272 122.787 120.500 0.025 0.000 2.829 41 R HA 0.255 4.595 4.340 0.000 0.000 0.283 41 R C -1.163 175.153 176.300 0.027 0.000 1.013 41 R CA -0.270 55.849 56.100 0.031 0.000 0.848 41 R CB 1.404 31.717 30.300 0.021 0.000 1.291 41 R HN 0.667 nan 8.270 nan 0.000 0.496 42 T N 0.182 114.757 114.554 0.034 0.000 2.868 42 T HA 0.573 4.923 4.350 0.000 0.000 0.292 42 T C -0.687 174.035 174.700 0.037 0.000 1.028 42 T CA -0.051 62.071 62.100 0.037 0.000 1.059 42 T CB 0.386 69.276 68.868 0.035 0.000 0.991 42 T HN 0.327 nan 8.240 nan 0.000 0.531 43 V N 2.756 122.698 119.914 0.048 0.000 3.048 43 V HA 0.478 4.598 4.120 0.000 0.000 0.303 43 V C 0.030 176.154 176.094 0.050 0.000 1.214 43 V CA -0.987 61.342 62.300 0.048 0.000 0.984 43 V CB 2.544 34.402 31.823 0.059 0.000 1.054 43 V HN 1.148 nan 8.190 nan 0.000 0.430 44 T N 2.139 116.715 114.554 0.038 0.000 2.806 44 T HA 0.658 5.008 4.350 0.000 0.000 0.290 44 T C -2.364 172.355 174.700 0.031 0.000 0.966 44 T CA -1.609 60.512 62.100 0.034 0.000 1.060 44 T CB 1.436 70.320 68.868 0.025 0.000 0.927 44 T HN 0.409 nan 8.240 nan 0.000 0.485 45 P HA 0.265 nan 4.420 nan 0.000 0.272 45 P C 0.013 177.321 177.300 0.013 0.000 1.254 45 P CA -0.672 62.440 63.100 0.020 0.000 0.795 45 P CB 0.556 32.267 31.700 0.020 0.000 1.022 46 K N -0.296 120.108 120.400 0.007 0.000 2.096 46 K HA 0.382 4.702 4.320 0.000 0.000 0.263 46 K C 1.072 177.674 176.600 0.003 0.000 1.013 46 K CA -0.744 55.546 56.287 0.005 0.000 1.218 46 K CB -0.099 32.403 32.500 0.003 0.000 1.961 46 K HN 0.082 nan 8.250 nan 0.000 0.851 47 K N -0.109 120.292 120.400 0.002 0.000 2.391 47 K HA -0.258 4.062 4.320 0.000 0.000 0.176 47 K C -1.222 175.379 176.600 0.002 0.000 0.702 47 K CA 2.584 58.871 56.287 0.001 0.000 0.958 47 K CB -1.435 31.064 32.500 -0.002 0.000 0.547 47 K HN 0.793 nan 8.250 nan 0.000 0.891 48 P HA 0.267 nan 4.420 nan 0.000 0.320 48 P C -1.120 176.184 177.300 0.005 0.000 1.517 48 P CA -0.133 62.969 63.100 0.003 0.000 1.347 48 P CB 0.522 32.223 31.700 0.002 0.000 1.624 49 N N 0.151 118.854 118.700 0.006 0.000 2.476 49 N HA 0.503 5.243 4.740 0.000 0.000 0.276 49 N C -0.772 174.746 175.510 0.013 0.000 1.204 49 N CA -0.154 52.901 53.050 0.009 0.000 0.974 49 N CB 1.037 39.529 38.487 0.008 0.000 1.204 49 N HN -0.176 nan 8.380 nan 0.000 0.543 50 S N -0.658 115.053 115.700 0.017 0.000 2.592 50 S HA 0.831 5.301 4.470 0.000 0.000 0.275 50 S C -1.692 172.923 174.600 0.026 0.000 1.169 50 S CA -0.145 58.066 58.200 0.020 0.000 0.958 50 S CB 0.119 63.329 63.200 0.016 0.000 1.095 50 S HN 0.815 nan 8.310 nan 0.000 0.471 51 A N 3.476 126.314 122.820 0.031 0.000 2.343 51 A HA 0.521 4.841 4.320 0.000 0.000 0.296 51 A C -2.345 175.266 177.584 0.044 0.000 1.020 51 A CA -0.734 51.326 52.037 0.038 0.000 0.579 51 A CB 0.268 19.297 19.000 0.048 0.000 1.441 51 A HN 0.765 nan 8.150 nan 0.000 0.552 52 L N 1.171 122.423 121.223 0.049 0.000 2.387 52 L HA 0.429 4.769 4.340 0.000 0.000 0.259 52 L C 0.263 177.174 176.870 0.068 0.000 1.050 52 L CA -0.424 54.446 54.840 0.050 0.000 0.922 52 L CB 0.930 43.011 42.059 0.038 0.000 1.280 52 L HN 0.714 nan 8.230 nan 0.000 0.449 53 R N 1.513 122.068 120.500 0.092 0.000 2.543 53 R HA 0.180 4.520 4.340 0.000 0.000 0.277 53 R C -0.367 175.976 176.300 0.072 0.000 1.074 53 R CA -0.180 56.008 56.100 0.145 0.000 1.076 53 R CB 0.675 31.114 30.300 0.231 0.000 0.993 53 R HN 0.180 nan 8.270 nan 0.000 0.459 54 K N 2.028 122.405 120.400 -0.039 0.000 2.248 54 K HA 0.319 4.639 4.320 0.000 0.000 0.281 54 K C -0.697 175.759 176.600 -0.241 0.000 1.054 54 K CA -0.250 55.951 56.287 -0.143 0.000 0.903 54 K CB 1.371 33.747 32.500 -0.207 0.000 1.077 54 K HN 0.247 nan 8.250 nan 0.000 0.474 55 V N 0.088 119.931 119.914 -0.120 0.000 3.105 55 V HA 0.936 5.056 4.120 0.000 0.000 0.311 55 V C -0.962 175.077 176.094 -0.092 0.000 1.282 55 V CA -1.262 60.991 62.300 -0.078 0.000 1.065 55 V CB 2.005 33.845 31.823 0.029 0.000 1.136 55 V HN 0.705 nan 8.190 nan 0.000 0.469 56 A N 0.565 123.358 122.820 -0.045 0.000 2.565 56 A HA 0.676 4.996 4.320 0.000 0.000 0.298 56 A C -1.236 176.340 177.584 -0.014 0.000 1.062 56 A CA -0.612 51.401 52.037 -0.041 0.000 0.723 56 A CB 1.514 20.472 19.000 -0.069 0.000 1.282 56 A HN 0.681 nan 8.150 nan 0.000 0.400 57 K N 1.516 121.907 120.400 -0.015 0.000 2.253 57 K HA 0.598 4.918 4.320 0.000 0.000 0.277 57 K C -1.113 175.475 176.600 -0.020 0.000 1.053 57 K CA -0.229 56.052 56.287 -0.010 0.000 0.892 57 K CB 1.094 33.588 32.500 -0.011 0.000 1.102 57 K HN 0.479 nan 8.250 nan 0.000 0.469 58 V N 4.527 124.430 119.914 -0.019 0.000 2.417 58 V HA 0.329 4.449 4.120 0.000 0.000 0.291 58 V C -0.227 175.858 176.094 -0.015 0.000 1.024 58 V CA -0.943 61.344 62.300 -0.021 0.000 0.861 58 V CB 1.461 33.269 31.823 -0.025 0.000 0.985 58 V HN 0.634 nan 8.190 nan 0.000 0.436 59 R N 3.952 124.446 120.500 -0.009 0.000 2.272 59 R HA 0.371 4.711 4.340 0.000 0.000 0.334 59 R C -0.619 175.689 176.300 0.012 0.000 1.117 59 R CA -0.299 55.802 56.100 0.002 0.000 0.966 59 R CB -0.044 30.254 30.300 -0.002 0.000 1.049 59 R HN 0.523 nan 8.270 nan 0.000 0.477 60 L N 2.741 123.979 121.223 0.025 0.000 2.436 60 L HA 0.159 4.499 4.340 0.000 0.000 0.265 60 L C 1.584 178.481 176.870 0.046 0.000 1.168 60 L CA 0.640 55.498 54.840 0.030 0.000 0.815 60 L CB 1.397 43.472 42.059 0.026 0.000 1.109 60 L HN 0.849 nan 8.230 nan 0.000 0.462 61 T N -3.019 111.558 114.554 0.037 0.000 3.023 61 T HA -0.079 4.271 4.350 0.000 0.000 0.266 61 T C 1.317 176.050 174.700 0.054 0.000 1.093 61 T CA 0.831 62.954 62.100 0.039 0.000 1.129 61 T CB -0.322 68.566 68.868 0.033 0.000 0.899 61 T HN 0.601 nan 8.240 nan 0.000 0.491 62 S N 0.842 116.577 115.700 0.059 0.000 2.786 62 S HA 0.406 4.876 4.470 0.000 0.000 0.223 62 S C 1.758 176.489 174.600 0.218 0.000 0.956 62 S CA 0.040 58.288 58.200 0.080 0.000 0.961 62 S CB -1.112 62.070 63.200 -0.029 0.000 0.784 62 S HN 1.158 nan 8.310 nan 0.000 0.519 63 G N -0.109 108.789 108.800 0.164 0.000 2.168 63 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 63 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 63 G C -0.226 174.770 174.900 0.160 0.000 0.997 63 G CA 0.449 45.632 45.100 0.139 0.000 0.708 63 G HN 0.570 nan 8.290 nan 0.000 0.520 64 Y N -0.442 119.841 120.300 -0.028 0.000 2.567 64 Y HA 0.645 5.195 4.550 0.000 0.000 0.333 64 Y C 0.232 176.101 175.900 -0.051 0.000 1.106 64 Y CA -1.407 56.669 58.100 -0.040 0.000 1.157 64 Y CB 1.758 40.181 38.460 -0.061 0.000 1.277 64 Y HN 0.078 nan 8.280 nan 0.000 0.490 65 E N 1.374 121.625 120.200 0.086 0.000 2.437 65 E HA 0.474 4.824 4.350 0.000 0.000 0.238 65 E C -1.258 175.362 176.600 0.034 0.000 0.969 65 E CA -0.483 55.935 56.400 0.030 0.000 0.759 65 E CB 1.140 30.838 29.700 -0.003 0.000 1.283 65 E HN 0.412 nan 8.360 nan 0.000 0.416 66 V N -0.659 119.256 119.914 0.002 0.000 3.074 66 V HA 0.758 4.878 4.120 0.000 0.000 0.314 66 V C -0.030 176.058 176.094 -0.011 0.000 1.117 66 V CA -0.874 61.420 62.300 -0.011 0.000 1.014 66 V CB 2.170 33.919 31.823 -0.123 0.000 1.057 66 V HN 0.419 nan 8.190 nan 0.000 0.438 67 T N 1.859 116.440 114.554 0.046 0.000 2.799 67 T HA 0.767 5.117 4.350 0.000 0.000 0.286 67 T C -0.206 174.559 174.700 0.108 0.000 0.973 67 T CA 0.392 62.528 62.100 0.060 0.000 1.035 67 T CB 0.422 69.333 68.868 0.070 0.000 0.932 67 T HN 1.731 nan 8.240 nan 0.000 0.469 68 A N 4.635 127.500 122.820 0.075 0.000 2.386 68 A HA 0.635 4.955 4.320 0.000 0.000 0.311 68 A C -1.168 176.452 177.584 0.060 0.000 1.068 68 A CA -0.751 51.352 52.037 0.110 0.000 0.743 68 A CB 0.855 19.909 19.000 0.089 0.000 1.258 68 A HN 0.883 nan 8.150 nan 0.000 0.429 69 Y N 1.647 121.871 120.300 -0.127 0.000 2.379 69 Y HA 0.485 5.035 4.550 0.000 0.000 0.337 69 Y C 0.125 175.893 175.900 -0.219 0.000 1.238 69 Y CA -0.113 57.842 58.100 -0.242 0.000 1.405 69 Y CB 0.564 38.720 38.460 -0.506 0.000 1.310 69 Y HN 0.498 nan 8.280 nan 0.000 0.569 70 I N 7.512 127.542 120.570 -0.899 0.000 2.555 70 I HA 0.256 4.426 4.170 0.000 0.000 0.275 70 I C -2.467 173.264 176.117 -0.643 0.000 1.082 70 I CA -2.024 58.908 61.300 -0.614 0.000 1.167 70 I CB 0.796 38.408 38.000 -0.647 0.000 1.312 70 I HN 0.401 nan 8.210 nan 0.000 0.493 71 P HA 0.339 nan 4.420 nan 0.000 0.271 71 P C 0.165 177.615 177.300 0.251 0.000 1.216 71 P CA 0.626 63.848 63.100 0.203 0.000 0.776 71 P CB 1.564 33.539 31.700 0.458 0.000 0.881 72 G N 2.095 111.033 108.800 0.231 0.000 2.362 72 G HA2 -0.097 3.863 3.960 0.000 0.000 0.656 72 G HA3 -0.097 3.863 3.960 0.000 0.000 0.656 72 G C 0.351 175.250 174.900 -0.002 0.000 1.376 72 G CA -0.525 44.608 45.100 0.055 0.000 0.971 72 G HN 0.340 nan 8.290 nan 0.000 0.636 73 E N -0.429 119.732 120.200 -0.064 0.000 2.110 73 E HA 0.113 4.463 4.350 0.000 0.000 0.193 73 E C 1.370 177.969 176.600 -0.002 0.000 0.988 73 E CA 1.786 58.165 56.400 -0.035 0.000 0.804 73 E CB 0.100 29.765 29.700 -0.060 0.000 0.745 73 E HN 1.341 nan 8.360 nan 0.000 0.458 74 G N 0.254 109.062 108.800 0.012 0.000 2.755 74 G HA2 0.375 4.335 3.960 0.000 0.000 0.297 74 G HA3 0.375 4.335 3.960 0.000 0.000 0.297 74 G C -0.738 174.202 174.900 0.068 0.000 1.441 74 G CA -0.652 44.464 45.100 0.026 0.000 0.964 74 G HN 0.113 nan 8.290 nan 0.000 0.540 75 H N -0.213 118.839 119.070 -0.030 0.000 3.315 75 H HA 0.631 5.187 4.556 0.000 0.000 0.280 75 H C -0.663 174.657 175.328 -0.013 0.000 1.664 75 H CA -0.472 55.563 56.048 -0.021 0.000 1.531 75 H CB 1.800 31.542 29.762 -0.034 0.000 1.673 75 H HN 0.568 nan 8.280 nan 0.000 0.857 76 N N 0.488 119.239 118.700 0.085 0.000 2.620 76 N HA 0.167 4.907 4.740 0.000 0.000 0.277 76 N C -1.426 174.163 175.510 0.131 0.000 1.726 76 N CA -0.214 52.839 53.050 0.006 0.000 0.840 76 N CB -0.132 38.367 38.487 0.020 0.000 1.379 76 N HN 0.411 nan 8.380 nan 0.000 0.506 77 L N 0.445 121.867 121.223 0.331 0.000 2.334 77 L HA 0.552 4.892 4.340 0.000 0.000 0.276 77 L C 0.010 176.967 176.870 0.146 0.000 1.014 77 L CA -0.567 54.411 54.840 0.229 0.000 0.815 77 L CB 1.851 44.029 42.059 0.197 0.000 1.268 77 L HN 0.111 nan 8.230 nan 0.000 0.428 78 Q N 0.150 120.002 119.800 0.087 0.000 2.605 78 Q HA 0.213 4.553 4.340 0.000 0.000 0.296 78 Q C -0.089 175.920 176.000 0.016 0.000 1.056 78 Q CA -0.919 54.918 55.803 0.057 0.000 0.778 78 Q CB 1.697 30.472 28.738 0.063 0.000 1.497 78 Q HN 0.566 nan 8.270 nan 0.000 0.443 79 E N -0.031 120.151 120.200 -0.030 0.000 2.483 79 E HA -0.209 4.141 4.350 0.000 0.000 0.205 79 E C 0.360 176.706 176.600 -0.423 0.000 1.075 79 E CA 1.557 57.845 56.400 -0.186 0.000 0.889 79 E CB -0.204 29.376 29.700 -0.200 0.000 0.816 79 E HN 0.438 nan 8.360 nan 0.000 0.567 80 H N -1.056 118.022 119.070 0.014 0.000 3.007 80 H HA 0.300 4.856 4.556 0.000 0.000 0.251 80 H C -0.443 174.890 175.328 0.009 0.000 1.188 80 H CA -0.288 55.764 56.048 0.007 0.000 1.017 80 H CB 0.641 30.405 29.762 0.002 0.000 1.805 80 H HN -0.039 nan 8.280 nan 0.000 0.659 81 S N 1.773 117.524 115.700 0.085 0.000 2.481 81 S HA 0.154 4.624 4.470 0.000 0.000 0.276 81 S C 0.806 175.443 174.600 0.062 0.000 1.247 81 S CA -0.323 57.922 58.200 0.075 0.000 1.053 81 S CB 1.632 64.876 63.200 0.074 0.000 0.925 81 S HN 0.022 nan 8.310 nan 0.000 0.491 82 V N 4.885 124.831 119.914 0.054 0.000 2.637 82 V HA 0.297 4.417 4.120 0.000 0.000 0.296 82 V C 0.360 176.550 176.094 0.159 0.000 1.046 82 V CA 0.058 62.374 62.300 0.028 0.000 1.066 82 V CB 0.973 32.728 31.823 -0.114 0.000 0.968 82 V HN 0.657 nan 8.190 nan 0.000 0.483 83 V N 4.902 124.946 119.914 0.217 0.000 3.114 83 V HA 0.528 4.648 4.120 0.000 0.000 0.308 83 V C -1.052 175.246 176.094 0.340 0.000 1.168 83 V CA -0.786 61.681 62.300 0.279 0.000 1.015 83 V CB 2.388 34.280 31.823 0.115 0.000 1.050 83 V HN 0.680 nan 8.190 nan 0.000 0.433 84 L N 3.605 124.917 121.223 0.149 0.000 2.325 84 L HA 0.670 5.010 4.340 0.000 0.000 0.281 84 L C -0.591 176.318 176.870 0.065 0.000 1.004 84 L CA 0.249 55.122 54.840 0.055 0.000 0.823 84 L CB 1.209 43.094 42.059 -0.290 0.000 1.236 84 L HN 0.524 nan 8.230 nan 0.000 0.415 85 I N 4.855 125.507 120.570 0.137 0.000 2.577 85 I HA 0.419 4.589 4.170 0.000 0.000 0.300 85 I C 0.965 177.290 176.117 0.346 0.000 0.990 85 I CA -0.335 61.078 61.300 0.188 0.000 1.283 85 I CB 1.374 39.440 38.000 0.110 0.000 1.411 85 I HN 0.785 nan 8.210 nan 0.000 0.515 86 R N 2.858 123.569 120.500 0.352 0.000 2.507 86 R HA 0.380 4.720 4.340 0.000 0.000 0.230 86 R C 0.345 176.734 176.300 0.149 0.000 0.897 86 R CA 0.318 56.626 56.100 0.346 0.000 1.006 86 R CB 0.725 31.273 30.300 0.413 0.000 1.341 86 R HN 0.816 nan 8.270 nan 0.000 0.604 87 G N -0.157 108.794 108.800 0.253 0.000 3.399 87 G HA2 0.269 4.229 3.960 0.000 0.000 0.685 87 G HA3 0.269 4.229 3.960 0.000 0.000 0.685 87 G C -0.134 174.737 174.900 -0.049 0.000 0.952 87 G CA -0.415 44.732 45.100 0.078 0.000 0.793 87 G HN 0.834 nan 8.290 nan 0.000 0.492 88 G N 2.004 110.765 108.800 -0.065 0.000 1.895 88 G HA2 0.577 4.537 3.960 0.000 0.000 0.302 88 G HA3 0.577 4.537 3.960 0.000 0.000 0.302 88 G C -0.310 174.621 174.900 0.051 0.000 1.691 88 G CA -0.712 44.325 45.100 -0.106 0.000 0.929 88 G HN 0.741 nan 8.290 nan 0.000 0.629 89 R N 0.635 121.105 120.500 -0.050 0.000 2.539 89 R HA 0.448 4.788 4.340 0.000 0.000 0.275 89 R C -0.065 176.250 176.300 0.024 0.000 1.077 89 R CA -0.535 55.550 56.100 -0.024 0.000 1.097 89 R CB 1.777 32.028 30.300 -0.081 0.000 1.018 89 R HN 0.233 nan 8.270 nan 0.000 0.483 90 V N 3.966 123.866 119.914 -0.025 0.000 2.320 90 V HA 0.010 4.130 4.120 0.000 0.000 0.265 90 V C 1.241 177.279 176.094 -0.093 0.000 1.048 90 V CA -0.222 62.004 62.300 -0.124 0.000 0.865 90 V CB 0.937 32.566 31.823 -0.323 0.000 1.043 90 V HN 0.715 nan 8.190 nan 0.000 0.474 91 K N 3.608 123.965 120.400 -0.072 0.000 2.304 91 K HA -0.221 4.099 4.320 0.000 0.000 0.204 91 K C 1.106 177.678 176.600 -0.047 0.000 1.044 91 K CA 2.016 58.272 56.287 -0.053 0.000 0.932 91 K CB -0.022 32.452 32.500 -0.044 0.000 0.735 91 K HN 0.631 nan 8.250 nan 0.000 0.468 92 D N -0.985 119.378 120.400 -0.062 0.000 2.367 92 D HA 0.126 4.766 4.640 0.000 0.000 0.207 92 D C -0.326 175.956 176.300 -0.029 0.000 1.034 92 D CA 0.339 54.314 54.000 -0.041 0.000 0.861 92 D CB 0.359 41.134 40.800 -0.041 0.000 0.943 92 D HN 0.155 nan 8.370 nan 0.000 0.515 93 L N 1.785 122.984 121.223 -0.039 0.000 2.426 93 L HA 0.378 4.718 4.340 0.000 0.000 0.255 93 L C -2.404 174.466 176.870 0.000 0.000 1.080 93 L CA -1.802 53.033 54.840 -0.009 0.000 0.960 93 L CB 1.242 43.301 42.059 -0.000 0.000 1.326 93 L HN -0.360 nan 8.230 nan 0.000 0.441 94 P HA 0.049 nan 4.420 nan 0.000 0.261 94 P C 0.984 178.299 177.300 0.025 0.000 1.183 94 P CA 0.870 63.975 63.100 0.009 0.000 0.761 94 P CB 0.911 32.616 31.700 0.009 0.000 0.785 95 G N 1.473 110.293 108.800 0.034 0.000 2.307 95 G HA2 -0.184 3.776 3.960 0.000 0.000 0.210 95 G HA3 -0.184 3.776 3.960 0.000 0.000 0.210 95 G C -0.143 174.810 174.900 0.088 0.000 1.005 95 G CA -0.169 44.967 45.100 0.059 0.000 0.634 95 G HN 0.510 nan 8.290 nan 0.000 0.496 96 V N 1.215 121.172 119.914 0.070 0.000 2.364 96 V HA 0.635 4.755 4.120 0.000 0.000 0.272 96 V C 0.994 177.128 176.094 0.067 0.000 1.036 96 V CA -0.001 62.361 62.300 0.102 0.000 0.880 96 V CB 1.068 32.936 31.823 0.075 0.000 0.991 96 V HN 0.411 nan 8.190 nan 0.000 0.460 97 R N 2.348 122.908 120.500 0.101 0.000 2.509 97 R HA 0.354 4.694 4.340 0.000 0.000 0.297 97 R C -0.867 175.191 176.300 -0.403 0.000 0.951 97 R CA -0.053 55.934 56.100 -0.188 0.000 1.103 97 R CB 0.649 30.733 30.300 -0.359 0.000 1.283 97 R HN 0.674 nan 8.270 nan 0.000 0.534 98 Y N -1.207 119.159 120.300 0.110 0.000 2.581 98 Y HA 0.472 5.022 4.550 0.000 0.000 0.345 98 Y C -0.038 176.001 175.900 0.232 0.000 1.036 98 Y CA -1.482 56.709 58.100 0.152 0.000 1.042 98 Y CB 1.074 39.589 38.460 0.091 0.000 1.289 98 Y HN -0.137 nan 8.280 nan 0.000 0.471 99 H N 0.548 119.754 119.070 0.227 0.000 2.616 99 H HA 0.609 5.165 4.556 0.000 0.000 0.353 99 H C -0.861 174.560 175.328 0.155 0.000 1.170 99 H CA -0.914 55.249 56.048 0.192 0.000 1.212 99 H CB 1.477 31.325 29.762 0.144 0.000 1.653 99 H HN 0.513 nan 8.280 nan 0.000 0.537 100 I N 2.186 122.870 120.570 0.189 0.000 2.321 100 I HA 0.125 4.295 4.170 0.000 0.000 0.291 100 I C -0.233 175.936 176.117 0.086 0.000 0.998 100 I CA -0.791 60.569 61.300 0.100 0.000 1.227 100 I CB 1.183 39.191 38.000 0.014 0.000 1.368 100 I HN 0.150 nan 8.210 nan 0.000 0.466 101 V N 7.845 127.788 119.914 0.048 0.000 2.529 101 V HA 0.094 4.214 4.120 0.000 0.000 0.292 101 V C 0.796 176.861 176.094 -0.048 0.000 1.028 101 V CA -0.118 62.170 62.300 -0.020 0.000 1.074 101 V CB 0.097 31.839 31.823 -0.135 0.000 0.958 101 V HN 0.672 nan 8.190 nan 0.000 0.481 102 R N 3.408 123.894 120.500 -0.023 0.000 2.500 102 R HA 0.536 4.876 4.340 0.000 0.000 0.275 102 R C 1.182 177.463 176.300 -0.032 0.000 1.051 102 R CA 0.226 56.328 56.100 0.003 0.000 1.088 102 R CB 0.905 31.254 30.300 0.081 0.000 1.063 102 R HN 1.042 nan 8.270 nan 0.000 0.511 103 G N 0.323 109.109 108.800 -0.023 0.000 2.157 103 G HA2 -0.235 3.725 3.960 0.000 0.000 0.239 103 G HA3 -0.235 3.725 3.960 0.000 0.000 0.239 103 G C -0.271 174.568 174.900 -0.101 0.000 0.982 103 G CA -0.108 44.968 45.100 -0.040 0.000 0.650 103 G HN 0.401 nan 8.290 nan 0.000 0.527 104 V N 0.747 120.564 119.914 -0.161 0.000 2.483 104 V HA 0.727 4.847 4.120 0.000 0.000 0.297 104 V C 0.652 176.595 176.094 -0.251 0.000 1.027 104 V CA -0.350 61.744 62.300 -0.344 0.000 0.855 104 V CB 0.442 31.904 31.823 -0.602 0.000 0.995 104 V HN 0.619 nan 8.190 nan 0.000 0.424 105 Y N 1.618 121.905 120.300 -0.023 0.000 2.925 105 Y HA -0.331 4.219 4.550 0.000 0.000 0.464 105 Y C 1.203 177.104 175.900 0.002 0.000 1.216 105 Y CA 0.240 58.334 58.100 -0.010 0.000 2.433 105 Y CB -0.836 37.618 38.460 -0.010 0.000 1.252 105 Y HN 0.598 nan 8.280 nan 0.000 0.636 106 D N 1.074 121.609 120.400 0.224 0.000 2.392 106 D HA 0.168 4.808 4.640 0.000 0.000 0.228 106 D C 0.328 176.690 176.300 0.103 0.000 1.003 106 D CA 1.237 55.310 54.000 0.123 0.000 0.917 106 D CB -0.358 40.501 40.800 0.098 0.000 0.890 106 D HN 0.541 nan 8.370 nan 0.000 0.532 107 A N 0.707 123.587 122.820 0.100 0.000 2.582 107 A HA 0.617 4.937 4.320 0.000 0.000 0.336 107 A C 0.657 178.272 177.584 0.052 0.000 1.445 107 A CA -0.569 51.510 52.037 0.070 0.000 0.997 107 A CB 0.118 19.145 19.000 0.044 0.000 1.148 107 A HN 0.125 nan 8.150 nan 0.000 0.514 108 A N 2.108 124.964 122.820 0.059 0.000 2.455 108 A HA 0.551 4.871 4.320 0.000 0.000 0.244 108 A C 1.065 178.681 177.584 0.052 0.000 1.099 108 A CA 0.433 52.499 52.037 0.047 0.000 0.786 108 A CB -0.161 18.866 19.000 0.043 0.000 1.051 108 A HN 1.397 nan 8.150 nan 0.000 0.508 109 G N -1.580 107.248 108.800 0.047 0.000 2.563 109 G HA2 0.463 4.423 3.960 0.000 0.000 0.283 109 G HA3 0.463 4.423 3.960 0.000 0.000 0.283 109 G C -0.470 174.472 174.900 0.069 0.000 1.309 109 G CA -0.411 44.729 45.100 0.066 0.000 1.022 109 G HN 0.850 nan 8.290 nan 0.000 0.501 110 V N 1.304 121.268 119.914 0.084 0.000 2.368 110 V HA 0.149 4.269 4.120 0.000 0.000 0.266 110 V C 0.529 176.626 176.094 0.005 0.000 1.045 110 V CA -0.467 61.853 62.300 0.033 0.000 0.899 110 V CB 0.446 32.256 31.823 -0.023 0.000 1.006 110 V HN 0.575 nan 8.190 nan 0.000 0.470 111 K N 3.792 124.192 120.400 -0.000 0.000 2.485 111 K HA 0.050 4.370 4.320 0.000 0.000 0.277 111 K C 0.542 177.130 176.600 -0.019 0.000 0.990 111 K CA 0.145 56.428 56.287 -0.006 0.000 0.994 111 K CB 0.095 32.591 32.500 -0.007 0.000 0.906 111 K HN 0.714 nan 8.250 nan 0.000 0.488 112 D N 1.019 121.411 120.400 -0.014 0.000 2.811 112 D HA -0.192 4.448 4.640 0.000 0.000 0.231 112 D C -0.473 175.809 176.300 -0.029 0.000 1.157 112 D CA 0.910 54.899 54.000 -0.018 0.000 0.716 112 D CB -0.288 40.500 40.800 -0.020 0.000 1.077 112 D HN 0.348 nan 8.370 nan 0.000 0.428 113 R N 1.013 121.496 120.500 -0.028 0.000 2.202 113 R HA 0.132 4.472 4.340 0.000 0.000 0.334 113 R C 1.302 177.595 176.300 -0.012 0.000 1.036 113 R CA -0.269 55.805 56.100 -0.044 0.000 0.878 113 R CB 0.962 31.233 30.300 -0.049 0.000 1.067 113 R HN 0.015 nan 8.270 nan 0.000 0.457 114 K N 2.695 123.087 120.400 -0.014 0.000 2.276 114 K HA 0.086 4.406 4.320 0.000 0.000 0.198 114 K C 0.926 177.535 176.600 0.015 0.000 1.052 114 K CA 0.685 56.973 56.287 0.002 0.000 0.984 114 K CB 0.587 33.086 32.500 -0.002 0.000 0.836 114 K HN 0.401 nan 8.250 nan 0.000 0.490 115 K N 0.897 121.308 120.400 0.018 0.000 2.564 115 K HA 0.136 4.456 4.320 0.000 0.000 0.204 115 K C 1.266 177.908 176.600 0.070 0.000 1.073 115 K CA 0.250 56.559 56.287 0.037 0.000 1.137 115 K CB -0.264 32.255 32.500 0.031 0.000 1.490 115 K HN -0.204 nan 8.250 nan 0.000 0.466 116 S N 2.702 118.468 115.700 0.110 0.000 3.237 116 S HA 0.027 4.497 4.470 0.000 0.000 0.255 116 S C 1.074 175.808 174.600 0.223 0.000 1.127 116 S CA 0.214 58.513 58.200 0.165 0.000 1.254 116 S CB -0.604 62.739 63.200 0.238 0.000 1.022 116 S HN 0.225 nan 8.310 nan 0.000 0.477 117 R N 1.497 122.088 120.500 0.151 0.000 2.119 117 R HA -0.162 4.178 4.340 0.000 0.000 0.246 117 R C 2.597 178.967 176.300 0.116 0.000 1.146 117 R CA 1.792 57.979 56.100 0.146 0.000 0.962 117 R CB -0.812 29.536 30.300 0.080 0.000 0.863 117 R HN 0.677 nan 8.270 nan 0.000 0.442 118 S N 0.922 116.661 115.700 0.065 0.000 2.402 118 S HA -0.149 4.321 4.470 0.000 0.000 0.233 118 S C 0.668 175.264 174.600 -0.007 0.000 1.030 118 S CA 0.933 59.147 58.200 0.023 0.000 1.003 118 S CB -0.139 63.066 63.200 0.009 0.000 0.813 118 S HN 0.244 nan 8.310 nan 0.000 0.477 119 K N 0.108 120.491 120.400 -0.028 0.000 2.098 119 K HA 0.430 4.750 4.320 0.000 0.000 0.261 119 K C -0.536 175.972 176.600 -0.154 0.000 0.987 119 K CA -0.526 55.624 56.287 -0.229 0.000 0.916 119 K CB 0.331 32.579 32.500 -0.421 0.000 1.039 119 K HN 0.268 nan 8.250 nan 0.000 0.455 120 Y N -0.581 119.736 120.300 0.029 0.000 4.929 120 Y HA -0.236 4.314 4.550 0.000 0.000 0.252 120 Y C 0.935 176.840 175.900 0.008 0.000 0.950 120 Y CA 0.398 58.513 58.100 0.026 0.000 1.935 120 Y CB -2.230 36.249 38.460 0.031 0.000 1.440 120 Y HN 1.068 nan 8.280 nan 0.000 0.567 121 G N 1.936 110.782 108.800 0.077 0.000 2.293 121 G HA2 -0.121 3.839 3.960 0.000 0.000 0.271 121 G HA3 -0.121 3.839 3.960 0.000 0.000 0.271 121 G C 0.135 175.066 174.900 0.052 0.000 0.857 121 G CA 1.016 46.139 45.100 0.038 0.000 1.221 121 G HN 1.081 nan 8.290 nan 0.000 0.445 122 T N -1.011 113.584 114.554 0.069 0.000 2.815 122 T HA 0.613 4.963 4.350 0.000 0.000 0.289 122 T C 0.208 174.930 174.700 0.036 0.000 1.000 122 T CA -1.218 60.912 62.100 0.051 0.000 0.958 122 T CB 2.161 71.064 68.868 0.058 0.000 0.944 122 T HN 0.307 nan 8.240 nan 0.000 0.442 123 K N 2.278 122.692 120.400 0.023 0.000 2.518 123 K HA 0.027 4.347 4.320 0.000 0.000 0.276 123 K C 0.389 176.999 176.600 0.017 0.000 0.974 123 K CA -0.212 56.084 56.287 0.016 0.000 0.986 123 K CB 0.691 33.197 32.500 0.011 0.000 0.901 123 K HN 0.733 nan 8.250 nan 0.000 0.497 124 K N 4.284 124.693 120.400 0.015 0.000 2.419 124 K HA 0.020 4.340 4.320 0.000 0.000 0.282 124 K C -1.829 174.778 176.600 0.011 0.000 1.056 124 K CA -1.065 55.230 56.287 0.014 0.000 1.035 124 K CB 0.171 32.678 32.500 0.012 0.000 0.921 124 K HN 0.336 nan 8.250 nan 0.000 0.472 125 P HA -0.037 nan 4.420 nan 0.000 0.266 125 P C -0.989 176.314 177.300 0.006 0.000 1.195 125 P CA -0.043 63.061 63.100 0.007 0.000 0.768 125 P CB 0.584 32.288 31.700 0.006 0.000 0.838 126 K N 0.692 121.095 120.400 0.005 0.000 2.699 126 K HA -0.039 4.282 4.320 0.000 0.000 0.205 126 K C 0.458 177.060 176.600 0.004 0.000 1.008 126 K CA 0.104 56.394 56.287 0.004 0.000 1.100 126 K CB -1.121 31.381 32.500 0.004 0.000 0.878 126 K HN 0.490 nan 8.250 nan 0.000 0.496 127 E N 0.551 120.754 120.200 0.004 0.000 2.696 127 E HA 0.118 4.468 4.350 0.000 0.000 0.270 127 E C 0.124 176.726 176.600 0.003 0.000 0.958 127 E CA 0.517 56.919 56.400 0.003 0.000 0.964 127 E CB 0.265 29.968 29.700 0.004 0.000 0.948 127 E HN 0.281 nan 8.360 nan 0.000 0.472 128 A N 0.000 122.821 122.820 0.002 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 0.002 0.000 0.836 128 A CB 0.000 19.001 19.000 0.002 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486