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 2wh3_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAAK 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 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N -0.305 114.249 114.554 -0.001 0.000 2.791 6 T HA 0.098 4.448 4.350 0.000 0.000 0.323 6 T C 1.351 176.051 174.700 -0.001 0.000 1.082 6 T CA -0.412 61.688 62.100 -0.001 0.000 1.084 6 T CB 0.539 69.406 68.868 -0.000 0.000 0.992 6 T HN 0.200 nan 8.240 nan 0.000 0.547 7 I N 1.841 122.410 120.570 -0.000 0.000 2.179 7 I HA -0.118 4.052 4.170 0.000 0.000 0.242 7 I C 2.555 178.671 176.117 -0.000 0.000 1.088 7 I CA 1.755 63.055 61.300 -0.000 0.000 1.357 7 I CB -1.670 36.330 38.000 -0.000 0.000 1.051 7 I HN 0.840 nan 8.210 nan 0.000 0.409 8 N N 0.789 119.489 118.700 -0.000 0.000 2.348 8 N HA -0.218 4.522 4.740 0.000 0.000 0.185 8 N C 1.798 177.308 175.510 -0.000 0.000 1.019 8 N CA 1.274 54.323 53.050 -0.000 0.000 0.880 8 N CB 0.082 38.569 38.487 -0.000 0.000 0.965 8 N HN 0.435 nan 8.380 nan 0.000 0.437 9 Q N -0.319 119.481 119.800 -0.000 0.000 2.062 9 Q HA 0.013 4.353 4.340 0.000 0.000 0.196 9 Q C 1.990 177.990 176.000 -0.000 0.000 0.967 9 Q CA 0.903 56.706 55.803 -0.000 0.000 0.832 9 Q CB -0.122 28.616 28.738 -0.000 0.000 0.899 9 Q HN 0.405 nan 8.270 nan 0.000 0.442 10 L N 0.540 121.763 121.223 -0.000 0.000 2.263 10 L HA -0.181 4.159 4.340 0.000 0.000 0.216 10 L C 2.087 178.957 176.870 -0.000 0.000 1.111 10 L CA 0.579 55.419 54.840 -0.000 0.000 0.773 10 L CB -0.265 41.794 42.059 -0.001 0.000 0.906 10 L HN 0.105 nan 8.230 nan 0.000 0.439 11 V N -1.059 118.854 119.914 -0.000 0.000 2.725 11 V HA -0.093 4.027 4.120 0.000 0.000 0.247 11 V C 2.413 178.507 176.094 -0.000 0.000 1.058 11 V CA 1.148 63.447 62.300 -0.000 0.000 1.080 11 V CB -0.317 31.506 31.823 -0.000 0.000 0.713 11 V HN 0.368 nan 8.190 nan 0.000 0.465 12 R N 0.034 120.533 120.500 -0.000 0.000 2.112 12 R HA 0.075 4.415 4.340 0.000 0.000 0.216 12 R C 1.952 178.252 176.300 0.000 0.000 1.080 12 R CA 0.852 56.952 56.100 -0.000 0.000 0.996 12 R CB 0.072 30.372 30.300 -0.000 0.000 0.902 12 R HN 0.421 nan 8.270 nan 0.000 0.449 13 K N -0.894 119.506 120.400 -0.000 0.000 2.435 13 K HA 0.193 4.513 4.320 0.000 0.000 0.199 13 K C 0.566 177.166 176.600 -0.000 0.000 1.153 13 K CA 0.425 56.712 56.287 -0.000 0.000 0.974 13 K CB 1.404 33.904 32.500 -0.000 0.000 0.997 13 K HN 0.225 nan 8.250 nan 0.000 0.547 14 G N 2.309 111.109 108.800 -0.000 0.000 2.806 14 G HA2 -0.258 3.702 3.960 0.000 0.000 0.236 14 G HA3 -0.258 3.702 3.960 0.000 0.000 0.236 14 G C -0.809 174.090 174.900 -0.000 0.000 1.387 14 G CA -0.556 44.543 45.100 -0.000 0.000 0.884 14 G HN 0.099 nan 8.290 nan 0.000 0.560 15 R N 0.165 120.665 120.500 -0.001 0.000 2.720 15 R HA 0.522 4.862 4.340 0.000 0.000 0.272 15 R C 0.044 176.343 176.300 -0.001 0.000 0.991 15 R CA -0.728 55.371 56.100 -0.001 0.000 1.010 15 R CB 1.646 31.945 30.300 -0.001 0.000 1.141 15 R HN 0.791 nan 8.270 nan 0.000 0.494 16 E N 2.276 122.476 120.200 -0.001 0.000 2.156 16 E HA 0.128 4.478 4.350 0.000 0.000 0.279 16 E C -0.725 175.874 176.600 -0.001 0.000 0.965 16 E CA -0.747 55.652 56.400 -0.001 0.000 0.789 16 E CB 0.824 30.524 29.700 -0.001 0.000 1.098 16 E HN 0.085 nan 8.360 nan 0.000 0.397 17 K N 2.696 123.095 120.400 -0.001 0.000 2.350 17 K HA 0.144 4.464 4.320 0.000 0.000 0.279 17 K C -0.238 176.361 176.600 -0.002 0.000 1.027 17 K CA -0.292 55.995 56.287 -0.002 0.000 0.969 17 K CB 1.063 33.562 32.500 -0.001 0.000 0.954 17 K HN 0.341 nan 8.250 nan 0.000 0.474 18 V N 3.671 123.583 119.914 -0.003 0.000 2.881 18 V HA 0.185 4.305 4.120 0.000 0.000 0.303 18 V C 0.745 176.837 176.094 -0.003 0.000 1.070 18 V CA -0.361 61.937 62.300 -0.003 0.000 1.074 18 V CB 0.427 32.247 31.823 -0.004 0.000 1.012 18 V HN 0.611 nan 8.190 nan 0.000 0.482 19 R N 2.151 122.650 120.500 -0.003 0.000 2.637 19 R HA 0.512 4.852 4.340 0.000 0.000 0.291 19 R C -0.801 175.496 176.300 -0.004 0.000 0.963 19 R CA -0.847 55.251 56.100 -0.003 0.000 0.901 19 R CB 1.890 32.189 30.300 -0.001 0.000 1.160 19 R HN 0.602 nan 8.270 nan 0.000 0.457 20 K N 2.198 122.595 120.400 -0.005 0.000 2.248 20 K HA 0.122 4.442 4.320 0.000 0.000 0.281 20 K C -0.323 176.273 176.600 -0.007 0.000 1.054 20 K CA -0.661 55.621 56.287 -0.008 0.000 0.903 20 K CB 1.118 33.612 32.500 -0.010 0.000 1.077 20 K HN 0.136 nan 8.250 nan 0.000 0.474 21 K N 2.527 122.921 120.400 -0.009 0.000 2.284 21 K HA 0.056 4.376 4.320 0.000 0.000 0.287 21 K C -0.269 176.323 176.600 -0.013 0.000 1.081 21 K CA -0.038 56.245 56.287 -0.008 0.000 0.910 21 K CB 0.870 33.366 32.500 -0.007 0.000 1.088 21 K HN 0.392 nan 8.250 nan 0.000 0.478 22 S N 3.975 119.668 115.700 -0.011 0.000 2.537 22 S HA 0.073 4.543 4.470 0.000 0.000 0.286 22 S C 0.165 174.750 174.600 -0.026 0.000 1.299 22 S CA -0.118 58.071 58.200 -0.018 0.000 1.067 22 S CB 0.223 63.415 63.200 -0.014 0.000 0.864 22 S HN 0.679 nan 8.310 nan 0.000 0.494 23 K N 3.087 123.461 120.400 -0.043 0.000 2.397 23 K HA 0.279 4.599 4.320 0.000 0.000 0.202 23 K C -0.887 175.648 176.600 -0.107 0.000 1.022 23 K CA -0.026 56.220 56.287 -0.069 0.000 1.141 23 K CB 0.690 33.144 32.500 -0.076 0.000 0.857 23 K HN 0.360 nan 8.250 nan 0.000 0.514 24 V N 2.180 122.060 119.914 -0.056 0.000 2.675 24 V HA 0.142 4.262 4.120 0.000 0.000 0.266 24 V C -2.748 173.396 176.094 0.083 0.000 0.974 24 V CA -1.183 61.117 62.300 -0.001 0.000 0.890 24 V CB 1.853 33.682 31.823 0.011 0.000 1.055 24 V HN -0.011 nan 8.190 nan 0.000 0.477 25 P HA 0.271 nan 4.420 nan 0.000 0.226 25 P C 0.758 177.894 177.300 -0.272 0.000 1.783 25 P CA 0.103 63.122 63.100 -0.135 0.000 0.980 25 P CB 0.584 32.136 31.700 -0.246 0.000 1.967 26 A N 1.590 124.346 122.820 -0.108 0.000 2.278 26 A HA 0.205 4.525 4.320 0.000 0.000 0.212 26 A C 0.669 178.159 177.584 -0.157 0.000 1.213 26 A CA -0.048 51.890 52.037 -0.165 0.000 0.840 26 A CB -0.855 18.114 19.000 -0.052 0.000 0.866 26 A HN 0.411 nan 8.150 nan 0.000 0.489 27 L N -2.173 118.946 121.223 -0.173 0.000 0.592 27 L HA -0.281 4.059 4.340 0.000 0.000 0.356 27 L C 0.608 177.447 176.870 -0.051 0.000 0.995 27 L CA 1.532 56.307 54.840 -0.108 0.000 1.223 27 L CB -0.791 41.214 42.059 -0.089 0.000 0.013 27 L HN 0.669 nan 8.230 nan 0.000 0.094 28 K N 1.799 122.185 120.400 -0.024 0.000 2.905 28 K HA -0.228 4.092 4.320 0.000 0.000 0.256 28 K C 1.074 177.664 176.600 -0.018 0.000 1.008 28 K CA 1.369 57.649 56.287 -0.011 0.000 0.752 28 K CB -2.083 30.416 32.500 -0.001 0.000 1.216 28 K HN 1.915 nan 8.250 nan 0.000 0.479 29 G N -0.385 108.398 108.800 -0.029 0.000 2.244 29 G HA2 -0.336 3.624 3.960 0.000 0.000 0.274 29 G HA3 -0.336 3.624 3.960 0.000 0.000 0.274 29 G C 0.337 175.210 174.900 -0.045 0.000 1.002 29 G CA 0.532 45.610 45.100 -0.035 0.000 0.740 29 G HN 0.884 nan 8.290 nan 0.000 0.516 30 A N -0.046 122.751 122.820 -0.039 0.000 2.531 30 A HA 0.531 4.851 4.320 0.000 0.000 0.236 30 A C 0.084 177.609 177.584 -0.097 0.000 1.062 30 A CA 0.195 52.211 52.037 -0.034 0.000 0.760 30 A CB 0.449 19.446 19.000 -0.005 0.000 0.995 30 A HN 0.201 nan 8.150 nan 0.000 0.501 31 P HA 0.083 nan 4.420 nan 0.000 0.218 31 P C -0.342 176.492 177.300 -0.776 0.000 1.152 31 P CA 1.067 63.900 63.100 -0.446 0.000 0.826 31 P CB 0.116 31.595 31.700 -0.369 0.000 0.790 32 F N -1.943 118.017 119.950 0.016 0.000 2.599 32 F HA 0.677 5.204 4.527 0.000 0.000 0.311 32 F C 0.255 176.064 175.800 0.015 0.000 1.076 32 F CA -1.019 56.993 58.000 0.020 0.000 0.937 32 F CB 1.757 40.769 39.000 0.020 0.000 1.282 32 F HN -0.486 nan 8.300 nan 0.000 0.460 33 R N 1.320 121.940 120.500 0.200 0.000 2.566 33 R HA 0.638 4.978 4.340 0.000 0.000 0.271 33 R C -1.560 174.807 176.300 0.112 0.000 1.071 33 R CA -0.994 55.166 56.100 0.100 0.000 0.915 33 R CB 1.634 31.927 30.300 -0.011 0.000 1.228 33 R HN 0.806 nan 8.270 nan 0.000 0.449 34 R N 1.490 122.055 120.500 0.108 0.000 2.787 34 R HA 0.936 5.276 4.340 0.000 0.000 0.271 34 R C -0.422 175.889 176.300 0.019 0.000 0.993 34 R CA -0.575 55.589 56.100 0.106 0.000 0.993 34 R CB 1.862 32.251 30.300 0.147 0.000 1.155 34 R HN 0.677 nan 8.270 nan 0.000 0.486 35 G N -0.012 108.793 108.800 0.007 0.000 2.619 35 G HA2 0.481 4.441 3.960 0.000 0.000 0.305 35 G HA3 0.481 4.441 3.960 0.000 0.000 0.305 35 G C -1.628 173.266 174.900 -0.009 0.000 1.330 35 G CA -0.766 44.328 45.100 -0.011 0.000 0.789 35 G HN 0.451 nan 8.290 nan 0.000 0.487 36 V N -0.391 119.526 119.914 0.005 0.000 2.667 36 V HA 0.460 4.580 4.120 0.000 0.000 0.308 36 V C 0.469 176.589 176.094 0.044 0.000 1.048 36 V CA -0.782 61.535 62.300 0.028 0.000 0.928 36 V CB 1.196 33.044 31.823 0.042 0.000 1.004 36 V HN 1.009 nan 8.190 nan 0.000 0.444 37 C N 2.329 121.660 119.300 0.051 0.000 2.580 37 C HA 0.548 5.008 4.460 0.000 0.000 0.371 37 C C 1.639 176.644 174.990 0.026 0.000 1.308 37 C CA -0.130 58.908 59.018 0.033 0.000 2.428 37 C CB 0.356 28.111 27.740 0.025 0.000 2.529 37 C HN 1.036 nan 8.230 nan 0.000 0.657 38 T N -0.291 114.267 114.554 0.006 0.000 3.280 38 T HA 0.195 4.545 4.350 0.000 0.000 0.256 38 T C 0.117 174.797 174.700 -0.033 0.000 0.995 38 T CA 0.367 62.462 62.100 -0.008 0.000 1.144 38 T CB 0.186 69.062 68.868 0.014 0.000 1.140 38 T HN 0.515 nan 8.240 nan 0.000 0.423 39 V N 1.608 121.515 119.914 -0.012 0.000 2.914 39 V HA 0.644 4.764 4.120 0.000 0.000 0.314 39 V C -0.972 175.124 176.094 0.003 0.000 1.084 39 V CA -0.797 61.497 62.300 -0.010 0.000 0.963 39 V CB 2.496 34.320 31.823 0.000 0.000 1.025 39 V HN 0.095 nan 8.190 nan 0.000 0.432 40 V N 3.351 123.272 119.914 0.013 0.000 2.383 40 V HA 0.382 4.502 4.120 0.000 0.000 0.261 40 V C 0.175 176.292 176.094 0.039 0.000 0.987 40 V CA -0.403 61.918 62.300 0.035 0.000 0.853 40 V CB 0.706 32.578 31.823 0.082 0.000 1.095 40 V HN 0.853 nan 8.190 nan 0.000 0.461 41 R N 1.202 121.718 120.500 0.026 0.000 2.500 41 R HA 0.482 4.822 4.340 0.000 0.000 0.275 41 R C 0.126 176.447 176.300 0.034 0.000 1.051 41 R CA -0.226 55.892 56.100 0.029 0.000 1.088 41 R CB 1.402 31.716 30.300 0.023 0.000 1.063 41 R HN 0.458 nan 8.270 nan 0.000 0.511 42 T N 3.398 117.976 114.554 0.039 0.000 2.910 42 T HA 0.310 4.660 4.350 0.000 0.000 0.323 42 T C -0.600 174.126 174.700 0.044 0.000 1.091 42 T CA -0.603 61.525 62.100 0.047 0.000 0.960 42 T CB 0.072 68.970 68.868 0.050 0.000 1.024 42 T HN 0.295 nan 8.240 nan 0.000 0.509 43 V N 5.853 125.798 119.914 0.052 0.000 2.607 43 V HA 0.498 4.618 4.120 0.000 0.000 0.289 43 V C 1.182 177.299 176.094 0.038 0.000 1.053 43 V CA -0.810 61.515 62.300 0.041 0.000 0.996 43 V CB 1.468 33.316 31.823 0.041 0.000 0.995 43 V HN 0.995 nan 8.190 nan 0.000 0.476 44 T N 2.986 117.554 114.554 0.023 0.000 2.918 44 T HA 0.635 4.985 4.350 0.000 0.000 0.283 44 T C -2.269 172.432 174.700 0.002 0.000 1.001 44 T CA -1.601 60.509 62.100 0.016 0.000 1.041 44 T CB 1.999 70.875 68.868 0.013 0.000 1.028 44 T HN 0.593 nan 8.240 nan 0.000 0.511 45 P HA 0.464 nan 4.420 nan 0.000 0.304 45 P C -0.889 176.402 177.300 -0.015 0.000 1.310 45 P CA -0.821 62.266 63.100 -0.021 0.000 0.796 45 P CB 1.424 33.107 31.700 -0.028 0.000 1.297 46 K N -1.037 119.351 120.400 -0.020 0.000 2.270 46 K HA 0.390 4.710 4.320 0.000 0.000 0.248 46 K C 0.787 177.379 176.600 -0.013 0.000 1.076 46 K CA -0.770 55.508 56.287 -0.015 0.000 0.957 46 K CB 0.145 32.635 32.500 -0.016 0.000 1.400 46 K HN 0.175 nan 8.250 nan 0.000 0.573 47 K N -0.010 120.383 120.400 -0.011 0.000 8.712 47 K HA -0.241 4.079 4.320 0.000 0.000 0.470 47 K C -1.374 175.222 176.600 -0.007 0.000 0.547 47 K CA 2.604 58.885 56.287 -0.009 0.000 1.579 47 K CB -2.200 30.293 32.500 -0.012 0.000 0.837 47 K HN 0.859 nan 8.250 nan 0.000 1.053 48 P HA 0.290 nan 4.420 nan 0.000 0.300 48 P C -1.148 176.150 177.300 -0.004 0.000 1.397 48 P CA -0.032 63.065 63.100 -0.005 0.000 1.127 48 P CB 0.442 32.139 31.700 -0.005 0.000 1.572 49 N N -0.433 118.264 118.700 -0.006 0.000 2.362 49 N HA 0.464 5.204 4.740 0.000 0.000 0.299 49 N C -0.998 174.511 175.510 -0.000 0.000 1.170 49 N CA -0.629 52.419 53.050 -0.004 0.000 0.825 49 N CB 1.471 39.953 38.487 -0.009 0.000 1.299 49 N HN -0.242 nan 8.380 nan 0.000 0.502 50 S N 0.615 116.318 115.700 0.005 0.000 2.423 50 S HA 0.620 5.090 4.470 0.000 0.000 0.213 50 S C -1.515 173.095 174.600 0.017 0.000 1.131 50 S CA -0.438 57.768 58.200 0.010 0.000 1.155 50 S CB 0.049 63.255 63.200 0.009 0.000 1.202 50 S HN 0.691 nan 8.310 nan 0.000 0.441 51 A N 3.537 126.370 122.820 0.021 0.000 2.524 51 A HA 0.833 5.153 4.320 0.000 0.000 0.286 51 A C -1.080 176.530 177.584 0.043 0.000 1.203 51 A CA -0.613 51.445 52.037 0.035 0.000 0.736 51 A CB 0.984 20.011 19.000 0.044 0.000 1.322 51 A HN 0.621 nan 8.150 nan 0.000 0.424 52 L N 1.490 122.748 121.223 0.058 0.000 2.843 52 L HA 0.264 4.604 4.340 0.000 0.000 0.234 52 L C -0.114 176.813 176.870 0.095 0.000 1.264 52 L CA -0.359 54.519 54.840 0.062 0.000 1.052 52 L CB -0.471 41.620 42.059 0.054 0.000 1.372 52 L HN 0.677 nan 8.230 nan 0.000 0.466 53 R N 1.261 121.834 120.500 0.122 0.000 2.549 53 R HA -0.088 4.252 4.340 0.000 0.000 0.336 53 R C 0.092 176.517 176.300 0.209 0.000 0.891 53 R CA 0.312 56.565 56.100 0.255 0.000 1.102 53 R CB -0.351 30.069 30.300 0.199 0.000 0.899 53 R HN 0.069 nan 8.270 nan 0.000 0.407 54 K N 2.069 122.530 120.400 0.100 0.000 2.383 54 K HA 0.214 4.534 4.320 0.000 0.000 0.286 54 K C -0.208 176.299 176.600 -0.156 0.000 1.051 54 K CA 0.010 56.246 56.287 -0.084 0.000 0.974 54 K CB 0.671 33.029 32.500 -0.235 0.000 0.968 54 K HN 0.257 nan 8.250 nan 0.000 0.475 55 V N 0.387 120.260 119.914 -0.068 0.000 3.119 55 V HA 0.924 5.044 4.120 0.000 0.000 0.311 55 V C -0.915 175.148 176.094 -0.053 0.000 1.259 55 V CA -1.248 61.028 62.300 -0.040 0.000 1.067 55 V CB 2.112 33.965 31.823 0.050 0.000 1.123 55 V HN 0.706 nan 8.190 nan 0.000 0.463 56 A N 0.636 123.443 122.820 -0.022 0.000 2.555 56 A HA 0.667 4.987 4.320 0.000 0.000 0.297 56 A C -1.240 176.353 177.584 0.015 0.000 1.060 56 A CA -0.773 51.260 52.037 -0.006 0.000 0.710 56 A CB 1.563 20.552 19.000 -0.019 0.000 1.282 56 A HN 0.543 nan 8.150 nan 0.000 0.399 57 K N 1.252 121.664 120.400 0.019 0.000 2.276 57 K HA 0.521 4.841 4.320 0.000 0.000 0.283 57 K C -0.695 175.920 176.600 0.025 0.000 1.044 57 K CA -0.148 56.156 56.287 0.027 0.000 0.944 57 K CB 1.473 33.987 32.500 0.023 0.000 1.012 57 K HN 0.465 nan 8.250 nan 0.000 0.472 58 V N 3.203 123.133 119.914 0.027 0.000 2.577 58 V HA 0.308 4.428 4.120 0.000 0.000 0.303 58 V C -0.008 176.098 176.094 0.019 0.000 1.042 58 V CA -1.014 61.298 62.300 0.020 0.000 0.872 58 V CB 1.831 33.660 31.823 0.010 0.000 0.998 58 V HN 0.663 nan 8.190 nan 0.000 0.423 59 R N 5.173 125.687 120.500 0.023 0.000 2.296 59 R HA 0.430 4.770 4.340 0.000 0.000 0.327 59 R C -0.602 175.708 176.300 0.017 0.000 1.137 59 R CA -0.530 55.585 56.100 0.025 0.000 1.020 59 R CB 0.098 30.413 30.300 0.025 0.000 1.110 59 R HN 0.529 nan 8.270 nan 0.000 0.499 60 L N 2.957 124.191 121.223 0.018 0.000 2.473 60 L HA 0.062 4.402 4.340 0.000 0.000 0.268 60 L C 2.047 178.930 176.870 0.022 0.000 1.215 60 L CA 0.498 55.342 54.840 0.007 0.000 0.823 60 L CB 0.622 42.667 42.059 -0.023 0.000 1.099 60 L HN 0.781 nan 8.230 nan 0.000 0.483 61 T N -2.686 111.874 114.554 0.011 0.000 2.962 61 T HA -0.115 4.235 4.350 0.000 0.000 0.270 61 T C 1.540 176.262 174.700 0.036 0.000 1.088 61 T CA 1.001 63.109 62.100 0.014 0.000 1.127 61 T CB -0.230 68.641 68.868 0.006 0.000 0.883 61 T HN 0.649 nan 8.240 nan 0.000 0.493 62 S N 0.308 116.034 115.700 0.044 0.000 2.595 62 S HA 0.310 4.780 4.470 0.000 0.000 0.235 62 S C 2.032 176.745 174.600 0.189 0.000 0.974 62 S CA 0.618 58.865 58.200 0.078 0.000 0.942 62 S CB -1.078 62.125 63.200 0.005 0.000 0.766 62 S HN 1.276 nan 8.310 nan 0.000 0.536 63 G N -0.187 108.693 108.800 0.134 0.000 2.299 63 G HA2 -0.295 3.665 3.960 0.000 0.000 0.237 63 G HA3 -0.295 3.665 3.960 0.000 0.000 0.237 63 G C -0.030 174.932 174.900 0.104 0.000 1.027 63 G CA 0.164 45.326 45.100 0.104 0.000 0.619 63 G HN 0.538 nan 8.290 nan 0.000 0.513 64 Y N 1.290 121.575 120.300 -0.025 0.000 2.397 64 Y HA 0.525 5.075 4.550 -0.000 0.000 0.335 64 Y C 0.869 176.750 175.900 -0.032 0.000 1.213 64 Y CA 0.088 58.173 58.100 -0.024 0.000 1.391 64 Y CB 0.756 39.195 38.460 -0.035 0.000 1.293 64 Y HN 0.166 nan 8.280 nan 0.000 0.557 65 E N 1.554 121.823 120.200 0.116 0.000 3.167 65 E HA 0.326 4.676 4.350 0.000 0.000 0.212 65 E C -0.872 175.776 176.600 0.081 0.000 1.143 65 E CA -0.353 56.087 56.400 0.066 0.000 1.002 65 E CB 0.381 30.099 29.700 0.031 0.000 1.315 65 E HN 0.445 nan 8.360 nan 0.000 0.422 66 V N -1.365 118.601 119.914 0.086 0.000 3.406 66 V HA 0.659 4.779 4.120 0.000 0.000 0.305 66 V C 0.378 176.528 176.094 0.093 0.000 1.136 66 V CA -0.727 61.642 62.300 0.115 0.000 1.011 66 V CB 1.766 33.695 31.823 0.177 0.000 1.221 66 V HN 0.307 nan 8.190 nan 0.000 0.454 67 T N -0.025 114.613 114.554 0.140 0.000 2.925 67 T HA 0.811 5.161 4.350 0.000 0.000 0.285 67 T C -0.447 174.346 174.700 0.154 0.000 1.021 67 T CA 0.196 62.363 62.100 0.112 0.000 1.042 67 T CB 1.035 69.954 68.868 0.084 0.000 1.037 67 T HN 1.804 nan 8.240 nan 0.000 0.481 68 A N 2.951 125.829 122.820 0.096 0.000 2.539 68 A HA 0.656 4.976 4.320 0.000 0.000 0.296 68 A C -1.823 175.781 177.584 0.033 0.000 1.073 68 A CA -0.730 51.360 52.037 0.088 0.000 0.700 68 A CB 1.127 20.182 19.000 0.093 0.000 1.296 68 A HN 0.859 nan 8.150 nan 0.000 0.405 69 Y N 1.171 121.342 120.300 -0.215 0.000 2.301 69 Y HA 0.634 5.184 4.550 0.000 0.000 0.325 69 Y C -0.153 175.615 175.900 -0.221 0.000 1.203 69 Y CA -0.773 57.164 58.100 -0.271 0.000 1.255 69 Y CB 0.861 39.047 38.460 -0.456 0.000 1.232 69 Y HN 0.494 nan 8.280 nan 0.000 0.501 70 I N 8.528 128.577 120.570 -0.867 0.000 2.337 70 I HA 0.303 4.473 4.170 0.000 0.000 0.285 70 I C -2.320 173.270 176.117 -0.879 0.000 1.041 70 I CA -2.019 58.864 61.300 -0.695 0.000 1.199 70 I CB 0.776 38.362 38.000 -0.690 0.000 1.370 70 I HN 0.422 nan 8.210 nan 0.000 0.470 71 P HA 0.441 nan 4.420 nan 0.000 0.276 71 P C 0.120 177.329 177.300 -0.152 0.000 1.244 71 P CA 0.291 63.242 63.100 -0.248 0.000 0.801 71 P CB 1.596 33.211 31.700 -0.141 0.000 1.006 72 G N 1.473 110.299 108.800 0.044 0.000 2.515 72 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 72 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 72 G C 0.276 175.255 174.900 0.132 0.000 1.274 72 G CA -0.391 44.827 45.100 0.197 0.000 0.874 72 G HN 0.356 nan 8.290 nan 0.000 0.631 73 E N -0.405 119.878 120.200 0.139 0.000 2.208 73 E HA 0.336 4.686 4.350 0.000 0.000 0.193 73 E C 1.491 178.144 176.600 0.088 0.000 0.988 73 E CA 1.905 58.362 56.400 0.096 0.000 0.828 73 E CB 0.095 29.838 29.700 0.073 0.000 0.763 73 E HN 1.270 nan 8.360 nan 0.000 0.478 74 G N -0.898 107.962 108.800 0.101 0.000 2.677 74 G HA2 0.506 4.466 3.960 0.000 0.000 0.291 74 G HA3 0.506 4.466 3.960 0.000 0.000 0.291 74 G C -1.421 173.578 174.900 0.164 0.000 1.435 74 G CA -0.674 44.495 45.100 0.116 0.000 0.826 74 G HN 0.154 nan 8.290 nan 0.000 0.491 75 H N -0.956 118.105 119.070 -0.015 0.000 2.966 75 H HA 0.542 5.098 4.556 0.000 0.000 0.330 75 H C -1.220 174.101 175.328 -0.012 0.000 1.292 75 H CA -0.982 55.055 56.048 -0.019 0.000 1.127 75 H CB 1.852 31.588 29.762 -0.043 0.000 1.863 75 H HN 0.533 nan 8.280 nan 0.000 0.543 76 N N 1.339 120.026 118.700 -0.023 0.000 2.644 76 N HA 0.191 4.931 4.740 0.000 0.000 0.313 76 N C -1.135 174.375 175.510 0.001 0.000 1.863 76 N CA -0.320 52.682 53.050 -0.080 0.000 0.918 76 N CB 0.234 38.709 38.487 -0.020 0.000 1.320 76 N HN 0.415 nan 8.380 nan 0.000 0.490 77 L N 0.466 121.735 121.223 0.078 0.000 2.296 77 L HA 0.424 4.764 4.340 0.000 0.000 0.286 77 L C 0.535 177.443 176.870 0.065 0.000 1.023 77 L CA -0.465 54.462 54.840 0.144 0.000 0.812 77 L CB 1.704 43.926 42.059 0.272 0.000 1.223 77 L HN 0.085 nan 8.230 nan 0.000 0.421 78 Q N 1.051 120.868 119.800 0.028 0.000 2.934 78 Q HA 0.192 4.532 4.340 0.000 0.000 0.219 78 Q C 0.583 176.559 176.000 -0.040 0.000 1.024 78 Q CA -0.701 55.095 55.803 -0.011 0.000 0.928 78 Q CB 1.403 30.129 28.738 -0.020 0.000 1.594 78 Q HN 0.603 nan 8.270 nan 0.000 0.485 79 E N -0.106 120.021 120.200 -0.122 0.000 2.106 79 E HA -0.176 4.174 4.350 0.000 0.000 0.192 79 E C 0.381 176.794 176.600 -0.313 0.000 0.984 79 E CA 1.253 57.496 56.400 -0.262 0.000 0.806 79 E CB 0.160 29.599 29.700 -0.434 0.000 0.750 79 E HN 0.470 nan 8.360 nan 0.000 0.458 80 H N -1.065 118.010 119.070 0.009 0.000 2.512 80 H HA 0.280 4.836 4.556 -0.000 0.000 0.276 80 H C 1.445 176.775 175.328 0.003 0.000 1.126 80 H CA -0.215 55.834 56.048 0.002 0.000 1.060 80 H CB 0.851 30.611 29.762 -0.003 0.000 1.646 80 H HN -0.010 nan 8.280 nan 0.000 0.571 81 S N 0.385 116.140 115.700 0.091 0.000 2.380 81 S HA -0.151 4.319 4.470 0.000 0.000 0.229 81 S C 0.426 175.063 174.600 0.063 0.000 1.050 81 S CA 1.437 59.680 58.200 0.072 0.000 1.100 81 S CB 0.067 63.306 63.200 0.066 0.000 0.984 81 S HN 0.302 nan 8.310 nan 0.000 0.434 82 V N -0.971 118.975 119.914 0.053 0.000 3.306 82 V HA 0.003 4.123 4.120 0.000 0.000 0.476 82 V C -0.586 175.563 176.094 0.092 0.000 0.682 82 V CA 0.235 62.543 62.300 0.013 0.000 2.018 82 V CB -0.931 30.849 31.823 -0.071 0.000 2.473 82 V HN 0.469 nan 8.190 nan 0.000 0.500 83 V N 4.756 124.748 119.914 0.130 0.000 3.307 83 V HA 0.764 4.884 4.120 0.000 0.000 0.283 83 V C -1.843 174.477 176.094 0.377 0.000 1.618 83 V CA -0.096 62.393 62.300 0.315 0.000 1.052 83 V CB 2.221 34.139 31.823 0.159 0.000 1.200 83 V HN 1.378 nan 8.190 nan 0.000 0.468 84 L N 3.236 124.661 121.223 0.336 0.000 2.322 84 L HA 0.704 5.044 4.340 0.000 0.000 0.281 84 L C -0.792 176.175 176.870 0.162 0.000 1.014 84 L CA -0.351 54.636 54.840 0.245 0.000 0.815 84 L CB 1.389 43.506 42.059 0.097 0.000 1.247 84 L HN 0.675 nan 8.230 nan 0.000 0.421 85 I N 4.847 125.520 120.570 0.172 0.000 2.437 85 I HA 0.353 4.523 4.170 0.000 0.000 0.298 85 I C 0.854 177.133 176.117 0.270 0.000 0.984 85 I CA -0.388 61.014 61.300 0.169 0.000 1.214 85 I CB 1.891 39.923 38.000 0.052 0.000 1.365 85 I HN 0.781 nan 8.210 nan 0.000 0.469 86 R N 4.265 124.943 120.500 0.298 0.000 2.221 86 R HA 0.401 4.741 4.340 0.000 0.000 0.195 86 R C 0.471 176.846 176.300 0.125 0.000 0.956 86 R CA 0.457 56.709 56.100 0.253 0.000 1.064 86 R CB 0.409 30.924 30.300 0.357 0.000 1.049 86 R HN 0.744 nan 8.270 nan 0.000 0.534 87 G N -0.209 108.750 108.800 0.265 0.000 3.439 87 G HA2 0.273 4.233 3.960 0.000 0.000 0.686 87 G HA3 0.273 4.233 3.960 0.000 0.000 0.686 87 G C -0.246 174.728 174.900 0.123 0.000 1.075 87 G CA -0.559 44.702 45.100 0.268 0.000 0.926 87 G HN 0.754 nan 8.290 nan 0.000 0.485 88 G N 2.362 111.253 108.800 0.152 0.000 1.984 88 G HA2 0.715 4.675 3.960 0.000 0.000 0.313 88 G HA3 0.715 4.675 3.960 0.000 0.000 0.313 88 G C 0.073 175.062 174.900 0.149 0.000 1.632 88 G CA 0.184 45.351 45.100 0.111 0.000 0.963 88 G HN 1.552 nan 8.290 nan 0.000 0.595 89 R N 0.186 120.673 120.500 -0.022 0.000 2.973 89 R HA 0.294 4.634 4.340 0.000 0.000 0.277 89 R C -0.076 176.222 176.300 -0.003 0.000 1.000 89 R CA 0.127 56.190 56.100 -0.061 0.000 1.175 89 R CB 0.343 30.593 30.300 -0.084 0.000 1.113 89 R HN 0.327 nan 8.270 nan 0.000 0.495 90 V N 0.082 119.950 119.914 -0.076 0.000 3.502 90 V HA 0.035 4.155 4.120 0.000 0.000 0.288 90 V C 1.079 177.104 176.094 -0.116 0.000 1.461 90 V CA 0.582 62.806 62.300 -0.126 0.000 1.029 90 V CB -0.465 31.188 31.823 -0.282 0.000 0.843 90 V HN 1.039 nan 8.190 nan 0.000 0.438 91 K N 0.658 121.008 120.400 -0.084 0.000 8.070 91 K HA -0.319 4.001 4.320 0.000 0.000 0.487 91 K C 0.909 177.467 176.600 -0.070 0.000 0.363 91 K CA 2.394 58.640 56.287 -0.068 0.000 1.957 91 K CB -1.619 30.846 32.500 -0.058 0.000 0.676 91 K HN 0.370 nan 8.250 nan 0.000 0.908 92 D N -0.023 120.323 120.400 -0.089 0.000 2.348 92 D HA 0.176 4.816 4.640 0.000 0.000 0.211 92 D C 0.072 176.325 176.300 -0.079 0.000 0.998 92 D CA 0.707 54.661 54.000 -0.078 0.000 0.873 92 D CB 0.239 40.990 40.800 -0.081 0.000 0.925 92 D HN 0.365 nan 8.370 nan 0.000 0.524 93 L N 1.974 123.136 121.223 -0.102 0.000 2.417 93 L HA 0.331 4.671 4.340 0.000 0.000 0.258 93 L C -2.360 174.475 176.870 -0.057 0.000 1.088 93 L CA -1.758 53.034 54.840 -0.081 0.000 0.975 93 L CB 1.180 43.171 42.059 -0.112 0.000 1.341 93 L HN -0.381 nan 8.230 nan 0.000 0.431 94 P HA 0.076 nan 4.420 nan 0.000 0.262 94 P C 0.874 178.163 177.300 -0.018 0.000 1.199 94 P CA 0.742 63.825 63.100 -0.029 0.000 0.763 94 P CB 0.987 32.675 31.700 -0.020 0.000 0.790 95 G N 1.812 110.602 108.800 -0.017 0.000 2.697 95 G HA2 -0.183 3.777 3.960 0.000 0.000 0.200 95 G HA3 -0.183 3.777 3.960 0.000 0.000 0.200 95 G C -0.122 174.783 174.900 0.009 0.000 1.106 95 G CA -0.339 44.764 45.100 0.005 0.000 0.748 95 G HN 0.470 nan 8.290 nan 0.000 0.503 96 V N 2.358 122.264 119.914 -0.013 0.000 2.470 96 V HA 0.551 4.671 4.120 0.000 0.000 0.276 96 V C 0.898 176.949 176.094 -0.071 0.000 1.040 96 V CA 0.378 62.670 62.300 -0.013 0.000 1.008 96 V CB 0.938 32.736 31.823 -0.041 0.000 0.990 96 V HN 0.469 nan 8.190 nan 0.000 0.477 97 R N 3.909 124.348 120.500 -0.102 0.000 2.599 97 R HA 0.406 4.746 4.340 0.000 0.000 0.451 97 R C -1.384 174.535 176.300 -0.634 0.000 0.988 97 R CA -0.268 55.627 56.100 -0.342 0.000 1.085 97 R CB 0.590 30.625 30.300 -0.442 0.000 1.452 97 R HN 0.723 nan 8.270 nan 0.000 0.596 98 Y N -1.392 118.925 120.300 0.029 0.000 2.641 98 Y HA 0.331 4.881 4.550 -0.000 0.000 0.333 98 Y C -0.422 175.518 175.900 0.067 0.000 1.174 98 Y CA -1.138 57.005 58.100 0.071 0.000 1.057 98 Y CB 1.519 40.004 38.460 0.040 0.000 1.322 98 Y HN 0.016 nan 8.280 nan 0.000 0.457 99 H N 0.988 120.187 119.070 0.215 0.000 2.621 99 H HA 0.645 5.201 4.556 -0.000 0.000 0.360 99 H C -0.831 174.568 175.328 0.118 0.000 1.163 99 H CA -0.677 55.461 56.048 0.150 0.000 1.194 99 H CB 1.470 31.296 29.762 0.106 0.000 1.649 99 H HN 0.428 nan 8.280 nan 0.000 0.532 100 I N 2.196 122.856 120.570 0.150 0.000 2.396 100 I HA 0.148 4.318 4.170 0.000 0.000 0.292 100 I C -0.304 175.860 176.117 0.078 0.000 0.999 100 I CA -0.779 60.571 61.300 0.083 0.000 1.310 100 I CB 1.215 39.214 38.000 -0.003 0.000 1.404 100 I HN 0.168 nan 8.210 nan 0.000 0.496 101 V N 7.246 127.197 119.914 0.062 0.000 2.353 101 V HA 0.244 4.364 4.120 0.000 0.000 0.264 101 V C 0.630 176.698 176.094 -0.043 0.000 1.049 101 V CA -0.684 61.619 62.300 0.006 0.000 0.896 101 V CB 0.150 31.950 31.823 -0.038 0.000 1.025 101 V HN 0.670 nan 8.190 nan 0.000 0.475 102 R N 3.278 123.751 120.500 -0.045 0.000 2.643 102 R HA 0.389 4.729 4.340 0.000 0.000 0.270 102 R C 1.396 177.667 176.300 -0.048 0.000 1.061 102 R CA 0.596 56.676 56.100 -0.033 0.000 1.107 102 R CB 0.247 30.537 30.300 -0.018 0.000 0.999 102 R HN 1.024 nan 8.270 nan 0.000 0.460 103 G N 0.530 109.306 108.800 -0.040 0.000 2.217 103 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 103 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 103 G C -0.030 174.796 174.900 -0.123 0.000 0.990 103 G CA -0.011 45.053 45.100 -0.060 0.000 0.627 103 G HN 0.428 nan 8.290 nan 0.000 0.522 104 V N 1.561 121.369 119.914 -0.176 0.000 2.435 104 V HA 0.697 4.817 4.120 0.000 0.000 0.290 104 V C 0.833 176.778 176.094 -0.248 0.000 1.030 104 V CA -0.344 61.732 62.300 -0.374 0.000 0.881 104 V CB 0.166 31.662 31.823 -0.545 0.000 0.983 104 V HN 0.585 nan 8.190 nan 0.000 0.445 105 Y N 1.605 121.893 120.300 -0.019 0.000 2.930 105 Y HA -0.327 4.223 4.550 0.000 0.000 0.460 105 Y C 1.327 177.227 175.900 0.001 0.000 1.220 105 Y CA 0.346 58.442 58.100 -0.008 0.000 2.375 105 Y CB -0.759 37.699 38.460 -0.004 0.000 1.258 105 Y HN 0.623 nan 8.280 nan 0.000 0.628 106 D N 0.701 121.228 120.400 0.212 0.000 2.429 106 D HA 0.083 4.723 4.640 0.000 0.000 0.230 106 D C 0.257 176.612 176.300 0.092 0.000 1.005 106 D CA 1.419 55.487 54.000 0.114 0.000 0.963 106 D CB -0.551 40.301 40.800 0.087 0.000 0.872 106 D HN 0.618 nan 8.370 nan 0.000 0.524 107 A N 0.202 123.080 122.820 0.096 0.000 2.249 107 A HA 0.664 4.984 4.320 0.000 0.000 0.314 107 A C 0.472 178.080 177.584 0.040 0.000 1.290 107 A CA -0.502 51.575 52.037 0.068 0.000 0.893 107 A CB 0.746 19.782 19.000 0.060 0.000 1.165 107 A HN 0.131 nan 8.150 nan 0.000 0.530 108 A N 2.407 125.253 122.820 0.043 0.000 2.249 108 A HA 0.760 5.080 4.320 0.000 0.000 0.281 108 A C 0.924 178.528 177.584 0.033 0.000 1.127 108 A CA 0.188 52.243 52.037 0.031 0.000 0.833 108 A CB -0.054 18.963 19.000 0.030 0.000 1.140 108 A HN 1.441 nan 8.150 nan 0.000 0.502 109 G N -1.848 106.971 108.800 0.032 0.000 2.532 109 G HA2 0.490 4.450 3.960 0.000 0.000 0.291 109 G HA3 0.490 4.450 3.960 0.000 0.000 0.291 109 G C -0.729 174.211 174.900 0.067 0.000 1.349 109 G CA -0.357 44.772 45.100 0.048 0.000 1.038 109 G HN 0.849 nan 8.290 nan 0.000 0.518 110 V N 0.874 120.845 119.914 0.095 0.000 2.364 110 V HA 0.254 4.374 4.120 0.000 0.000 0.272 110 V C 0.153 176.279 176.094 0.054 0.000 1.036 110 V CA -0.664 61.694 62.300 0.097 0.000 0.880 110 V CB 0.772 32.695 31.823 0.166 0.000 0.991 110 V HN 0.554 nan 8.190 nan 0.000 0.460 111 K N 3.538 123.961 120.400 0.038 0.000 2.270 111 K HA 0.349 4.669 4.320 0.000 0.000 0.276 111 K C -0.090 176.517 176.600 0.012 0.000 1.023 111 K CA -0.269 56.030 56.287 0.020 0.000 0.955 111 K CB 0.390 32.900 32.500 0.015 0.000 0.975 111 K HN 0.722 nan 8.250 nan 0.000 0.471 112 D N 0.549 120.949 120.400 0.001 0.000 3.103 112 D HA -0.141 4.499 4.640 0.000 0.000 0.211 112 D C -0.621 175.665 176.300 -0.023 0.000 1.100 112 D CA 0.726 54.721 54.000 -0.008 0.000 0.961 112 D CB -0.469 40.329 40.800 -0.003 0.000 1.093 112 D HN 0.353 nan 8.370 nan 0.000 0.427 113 R N 0.918 121.400 120.500 -0.030 0.000 2.202 113 R HA 0.284 4.624 4.340 0.000 0.000 0.334 113 R C 1.323 177.586 176.300 -0.062 0.000 1.036 113 R CA -0.001 56.057 56.100 -0.069 0.000 0.878 113 R CB 0.743 30.995 30.300 -0.081 0.000 1.067 113 R HN 0.196 nan 8.270 nan 0.000 0.457 114 K N 1.647 122.005 120.400 -0.069 0.000 2.436 114 K HA 0.148 4.468 4.320 0.000 0.000 0.198 114 K C 0.879 177.443 176.600 -0.060 0.000 1.174 114 K CA -0.245 56.011 56.287 -0.051 0.000 0.951 114 K CB 0.703 33.181 32.500 -0.037 0.000 1.040 114 K HN 0.213 nan 8.250 nan 0.000 0.536 115 K N 1.749 122.098 120.400 -0.085 0.000 2.916 115 K HA 0.158 4.478 4.320 0.000 0.000 0.183 115 K C 0.587 177.128 176.600 -0.098 0.000 1.138 115 K CA 0.228 56.464 56.287 -0.085 0.000 1.346 115 K CB -0.456 31.987 32.500 -0.095 0.000 1.866 115 K HN -0.134 nan 8.250 nan 0.000 0.503 116 S N 1.661 117.283 115.700 -0.130 0.000 2.544 116 S HA 0.033 4.503 4.470 0.000 0.000 0.290 116 S C 0.949 175.466 174.600 -0.139 0.000 1.276 116 S CA 0.318 58.455 58.200 -0.106 0.000 1.075 116 S CB 0.292 63.432 63.200 -0.100 0.000 0.849 116 S HN 0.292 nan 8.310 nan 0.000 0.494 117 R N 1.123 121.609 120.500 -0.024 0.000 2.591 117 R HA 0.139 4.479 4.340 0.000 0.000 0.288 117 R C 2.020 178.370 176.300 0.083 0.000 0.947 117 R CA 0.090 56.203 56.100 0.022 0.000 1.085 117 R CB -0.281 30.017 30.300 -0.004 0.000 1.618 117 R HN 0.562 nan 8.270 nan 0.000 0.524 118 S N 1.352 117.095 115.700 0.072 0.000 2.368 118 S HA -0.045 4.425 4.470 0.000 0.000 0.225 118 S C 0.618 175.278 174.600 0.100 0.000 1.030 118 S CA 1.357 59.595 58.200 0.063 0.000 0.999 118 S CB 0.139 63.368 63.200 0.049 0.000 0.844 118 S HN 0.149 nan 8.310 nan 0.000 0.459 119 K N -0.555 119.957 120.400 0.187 0.000 2.098 119 K HA 0.362 4.682 4.320 0.000 0.000 0.261 119 K C -0.242 176.632 176.600 0.457 0.000 0.987 119 K CA -0.339 56.087 56.287 0.232 0.000 0.916 119 K CB 0.480 33.156 32.500 0.293 0.000 1.039 119 K HN 0.267 nan 8.250 nan 0.000 0.455 120 Y N -0.577 119.730 120.300 0.012 0.000 4.766 120 Y HA -0.238 4.312 4.550 0.000 0.000 0.289 120 Y C 0.818 176.716 175.900 -0.003 0.000 0.965 120 Y CA 0.942 59.049 58.100 0.011 0.000 1.738 120 Y CB -2.169 36.299 38.460 0.014 0.000 1.062 120 Y HN 1.028 nan 8.280 nan 0.000 0.440 121 G N 1.837 110.716 108.800 0.131 0.000 2.220 121 G HA2 0.048 4.008 3.960 0.000 0.000 0.248 121 G HA3 0.048 4.008 3.960 0.000 0.000 0.248 121 G C 0.051 174.981 174.900 0.050 0.000 0.791 121 G CA 1.028 46.161 45.100 0.055 0.000 1.197 121 G HN 1.357 nan 8.290 nan 0.000 0.336 122 T N -0.670 113.913 114.554 0.048 0.000 2.928 122 T HA 0.656 5.006 4.350 0.000 0.000 0.296 122 T C -0.008 174.700 174.700 0.013 0.000 1.000 122 T CA -1.233 60.884 62.100 0.029 0.000 0.989 122 T CB 2.136 71.023 68.868 0.032 0.000 1.005 122 T HN 0.432 nan 8.240 nan 0.000 0.442 123 K N 1.927 122.330 120.400 0.005 0.000 2.380 123 K HA 0.180 4.500 4.320 0.000 0.000 0.267 123 K C 0.386 176.985 176.600 -0.002 0.000 0.990 123 K CA -0.654 55.632 56.287 -0.000 0.000 0.946 123 K CB 0.620 33.118 32.500 -0.002 0.000 0.937 123 K HN 0.813 nan 8.250 nan 0.000 0.491 124 K N 2.588 122.986 120.400 -0.003 0.000 2.511 124 K HA -0.021 4.299 4.320 0.000 0.000 0.280 124 K C -2.285 174.311 176.600 -0.006 0.000 1.008 124 K CA -0.605 55.679 56.287 -0.005 0.000 1.050 124 K CB -0.224 32.273 32.500 -0.005 0.000 0.889 124 K HN 0.219 nan 8.250 nan 0.000 0.484 125 P HA -0.045 nan 4.420 nan 0.000 0.256 125 P C -1.054 176.243 177.300 -0.005 0.000 1.189 125 P CA 0.288 63.384 63.100 -0.007 0.000 0.808 125 P CB 0.294 31.989 31.700 -0.009 0.000 0.793 126 K N 2.939 123.336 120.400 -0.004 0.000 3.245 126 K HA -0.054 4.266 4.320 0.000 0.000 0.285 126 K C 0.266 176.864 176.600 -0.004 0.000 1.156 126 K CA 0.348 56.633 56.287 -0.004 0.000 1.162 126 K CB -0.310 32.188 32.500 -0.003 0.000 1.365 126 K HN 0.500 nan 8.250 nan 0.000 0.316 127 E N 0.215 120.412 120.200 -0.004 0.000 2.463 127 E HA -0.026 4.324 4.350 0.000 0.000 0.191 127 E C 0.684 177.282 176.600 -0.004 0.000 1.083 127 E CA -0.036 56.361 56.400 -0.004 0.000 0.872 127 E CB 0.346 30.043 29.700 -0.005 0.000 0.966 127 E HN 0.295 nan 8.360 nan 0.000 0.491 128 A N 1.301 124.119 122.820 -0.003 0.000 2.840 128 A HA 0.480 4.800 4.320 0.000 0.000 0.269 128 A C 0.913 178.495 177.584 -0.003 0.000 1.439 128 A CA 0.005 52.040 52.037 -0.003 0.000 1.083 128 A CB -0.216 18.782 19.000 -0.003 0.000 1.019 128 A HN 0.202 nan 8.150 nan 0.000 0.607 129 A N -0.485 122.333 122.820 -0.003 0.000 3.105 129 A HA 0.671 4.991 4.320 0.000 0.000 0.297 129 A C 0.270 177.852 177.584 -0.002 0.000 0.977 129 A CA 0.610 52.646 52.037 -0.002 0.000 1.020 129 A CB -0.267 18.732 19.000 -0.002 0.000 1.098 129 A HN 1.184 nan 8.150 nan 0.000 0.497 130 K N 0.000 120.399 120.400 -0.002 0.000 2.780 130 K HA 0.000 4.320 4.320 0.000 0.000 0.191 130 K CA 0.000 nan 56.287 nan 0.000 0.838 130 K CB 0.000 nan 32.500 nan 0.000 1.064 130 K HN 0.000 nan 8.250 nan 0.000 0.543