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 2qnh_1_m DATA FIRST_RESID 4 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.300 177.300 0.000 0.000 1.155 4 P CA 0.000 63.100 63.100 0.000 0.000 0.800 4 P CB 0.000 31.700 31.700 0.000 0.000 0.726 5 T N 0.495 115.049 114.554 0.000 0.000 2.905 5 T HA 0.072 4.422 4.350 0.000 0.000 0.299 5 T C 1.470 176.170 174.700 0.000 0.000 1.024 5 T CA 0.186 62.286 62.100 0.000 0.000 1.151 5 T CB 0.126 68.994 68.868 0.000 0.000 0.987 5 T HN 0.062 nan 8.240 nan 0.000 0.535 6 I N 2.669 123.239 120.570 0.000 0.000 2.147 6 I HA -0.298 3.872 4.170 0.000 0.000 0.245 6 I C 2.439 178.556 176.117 0.001 0.000 1.059 6 I CA 1.729 63.029 61.300 0.001 0.000 1.320 6 I CB -0.994 37.006 38.000 0.001 0.000 1.021 6 I HN 0.673 nan 8.210 nan 0.000 0.415 7 N N 0.426 119.126 118.700 0.000 0.000 2.073 7 N HA -0.215 4.525 4.740 0.000 0.000 0.190 7 N C 1.877 177.387 175.510 0.000 0.000 1.075 7 N CA 1.362 54.412 53.050 0.000 0.000 0.866 7 N CB -0.921 37.566 38.487 0.000 0.000 1.051 7 N HN 0.472 nan 8.380 nan 0.000 0.437 8 Q N 1.029 120.829 119.800 0.000 0.000 2.146 8 Q HA -0.253 4.087 4.340 0.000 0.000 0.217 8 Q C 2.182 178.183 176.000 0.000 0.000 1.023 8 Q CA 1.915 57.718 55.803 0.000 0.000 0.903 8 Q CB -0.529 28.209 28.738 0.000 0.000 0.990 8 Q HN 0.410 nan 8.270 nan 0.000 0.413 9 L N -0.411 120.813 121.223 0.000 0.000 1.965 9 L HA -0.223 4.117 4.340 0.000 0.000 0.226 9 L C 2.173 179.043 176.870 0.001 0.000 1.083 9 L CA 2.151 56.992 54.840 0.001 0.000 0.790 9 L CB -0.357 41.702 42.059 0.001 0.000 0.898 9 L HN 0.300 nan 8.230 nan 0.000 0.439 10 V N -0.055 119.859 119.914 0.001 0.000 3.444 10 V HA 0.006 4.126 4.120 0.000 0.000 0.308 10 V C 2.150 178.244 176.094 0.001 0.000 1.371 10 V CA 0.580 62.881 62.300 0.001 0.000 1.141 10 V CB -0.325 31.499 31.823 0.001 0.000 1.037 10 V HN 0.461 nan 8.190 nan 0.000 0.433 11 R N 0.017 120.517 120.500 0.001 0.000 2.051 11 R HA -0.080 4.260 4.340 0.000 0.000 0.225 11 R C 2.235 178.536 176.300 0.001 0.000 1.155 11 R CA 1.483 57.583 56.100 0.001 0.000 0.945 11 R CB -0.144 30.156 30.300 0.000 0.000 0.840 11 R HN 0.254 nan 8.270 nan 0.000 0.432 12 K N -0.531 119.869 120.400 0.001 0.000 2.025 12 K HA 0.132 4.452 4.320 0.000 0.000 0.207 12 K C 0.104 176.705 176.600 0.001 0.000 1.049 12 K CA 1.358 57.645 56.287 0.001 0.000 0.933 12 K CB 0.005 32.505 32.500 0.000 0.000 0.714 12 K HN 0.521 nan 8.250 nan 0.000 0.438 13 G N -1.560 107.240 108.800 0.001 0.000 2.318 13 G HA2 0.093 4.053 3.960 0.000 0.000 0.302 13 G HA3 0.093 4.053 3.960 0.000 0.000 0.302 13 G C -0.545 174.356 174.900 0.001 0.000 1.633 13 G CA -0.590 44.511 45.100 0.001 0.000 0.965 13 G HN -0.022 nan 8.290 nan 0.000 0.698 14 R N 0.310 120.811 120.500 0.001 0.000 2.006 14 R HA 0.502 4.842 4.340 0.000 0.000 0.181 14 R C 0.875 177.175 176.300 0.001 0.000 1.617 14 R CA 1.654 57.755 56.100 0.001 0.000 1.276 14 R CB -0.775 29.525 30.300 0.001 0.000 1.107 14 R HN 0.828 nan 8.270 nan 0.000 0.474 15 E N -0.711 119.490 120.200 0.001 0.000 8.435 15 E HA -0.172 4.178 4.350 0.000 0.000 0.217 15 E C -0.761 175.840 176.600 0.002 0.000 1.449 15 E CA 1.230 57.631 56.400 0.002 0.000 2.520 15 E CB -0.432 29.270 29.700 0.002 0.000 1.364 15 E HN 0.343 nan 8.360 nan 0.000 0.460 16 K N -0.904 119.497 120.400 0.002 0.000 2.047 16 K HA 0.749 5.069 4.320 0.000 0.000 0.244 16 K C -0.553 176.049 176.600 0.002 0.000 1.048 16 K CA -0.339 55.949 56.287 0.002 0.000 0.871 16 K CB 1.114 33.615 32.500 0.003 0.000 1.445 16 K HN 0.294 nan 8.250 nan 0.000 0.514 17 V N -0.552 119.363 119.914 0.002 0.000 3.302 17 V HA 0.603 4.723 4.120 0.000 0.000 0.316 17 V C -0.018 176.078 176.094 0.003 0.000 1.111 17 V CA -0.921 61.381 62.300 0.002 0.000 1.029 17 V CB 1.189 33.014 31.823 0.002 0.000 1.170 17 V HN 0.646 nan 8.190 nan 0.000 0.452 18 R N -0.256 120.246 120.500 0.003 0.000 3.045 18 R HA 0.669 5.009 4.340 0.000 0.000 0.245 18 R C -1.103 175.199 176.300 0.004 0.000 1.333 18 R CA -1.026 55.077 56.100 0.004 0.000 1.036 18 R CB 1.887 32.189 30.300 0.004 0.000 1.340 18 R HN 0.738 nan 8.270 nan 0.000 0.488 19 K N 1.415 121.818 120.400 0.005 0.000 2.482 19 K HA 0.281 4.601 4.320 0.000 0.000 0.257 19 K C -1.561 175.043 176.600 0.006 0.000 0.969 19 K CA -0.691 55.599 56.287 0.006 0.000 0.842 19 K CB 2.096 34.600 32.500 0.007 0.000 1.359 19 K HN 0.578 nan 8.250 nan 0.000 0.441 20 K N 1.118 121.521 120.400 0.006 0.000 2.265 20 K HA 0.213 4.533 4.320 0.000 0.000 0.267 20 K C -0.338 176.268 176.600 0.010 0.000 0.994 20 K CA -0.521 55.770 56.287 0.006 0.000 0.860 20 K CB 1.697 34.198 32.500 0.002 0.000 1.099 20 K HN 0.401 nan 8.250 nan 0.000 0.448 21 S N 2.933 118.641 115.700 0.014 0.000 2.702 21 S HA -0.055 4.415 4.470 0.000 0.000 0.314 21 S C 0.777 175.392 174.600 0.026 0.000 1.244 21 S CA -0.279 57.933 58.200 0.021 0.000 1.058 21 S CB 0.253 63.467 63.200 0.024 0.000 0.783 21 S HN 0.663 nan 8.310 nan 0.000 0.503 22 K N 3.366 123.787 120.400 0.036 0.000 2.555 22 K HA 0.045 4.365 4.320 0.000 0.000 0.193 22 K C 0.264 176.915 176.600 0.085 0.000 1.032 22 K CA 0.352 56.665 56.287 0.044 0.000 1.004 22 K CB -0.640 31.895 32.500 0.058 0.000 0.804 22 K HN 0.502 nan 8.250 nan 0.000 0.496 23 V N 2.272 122.251 119.914 0.110 0.000 2.304 23 V HA 0.125 4.245 4.120 0.000 0.000 0.269 23 V C -1.753 174.417 176.094 0.126 0.000 1.036 23 V CA -1.622 60.802 62.300 0.207 0.000 0.840 23 V CB 1.131 33.033 31.823 0.132 0.000 1.036 23 V HN -0.092 nan 8.190 nan 0.000 0.466 24 P HA -0.178 nan 4.420 nan 0.000 0.213 24 P C 1.403 178.781 177.300 0.130 0.000 1.170 24 P CA 2.151 65.284 63.100 0.054 0.000 0.902 24 P CB 0.289 31.979 31.700 -0.017 0.000 0.789 25 A N -2.569 120.372 122.820 0.202 0.000 2.251 25 A HA 0.163 4.483 4.320 0.000 0.000 0.209 25 A C 1.245 178.889 177.584 0.100 0.000 1.187 25 A CA 0.121 52.297 52.037 0.233 0.000 0.823 25 A CB -1.053 18.088 19.000 0.235 0.000 0.846 25 A HN 0.076 nan 8.150 nan 0.000 0.486 26 L N -2.540 118.734 121.223 0.085 0.000 5.323 26 L HA -0.371 3.969 4.340 0.000 0.000 0.053 26 L C -0.068 176.761 176.870 -0.069 0.000 3.097 26 L CA 1.895 56.743 54.840 0.014 0.000 1.447 26 L CB -0.663 41.403 42.059 0.012 0.000 2.992 26 L HN 0.425 nan 8.230 nan 0.000 0.968 27 K N -0.413 119.935 120.400 -0.086 0.000 6.165 27 K HA -0.034 4.286 4.320 0.000 0.000 0.850 27 K C 0.037 176.534 176.600 -0.171 0.000 2.178 27 K CA 1.164 57.374 56.287 -0.129 0.000 1.624 27 K CB -1.280 31.121 32.500 -0.165 0.000 2.431 27 K HN 1.000 nan 8.250 nan 0.000 0.245 28 G N 2.331 111.056 108.800 -0.125 0.000 2.851 28 G HA2 0.299 4.259 3.960 0.000 0.000 0.313 28 G HA3 0.299 4.259 3.960 0.000 0.000 0.313 28 G C 0.425 175.170 174.900 -0.258 0.000 0.375 28 G CA 1.328 46.352 45.100 -0.128 0.000 1.254 28 G HN 2.007 nan 8.290 nan 0.000 0.220 29 A N 3.304 125.927 122.820 -0.328 0.000 1.740 29 A HA 0.045 4.365 4.320 0.000 0.000 0.325 29 A C -1.551 175.278 177.584 -1.259 0.000 1.042 29 A CA -0.063 51.603 52.037 -0.617 0.000 0.567 29 A CB -0.928 17.806 19.000 -0.442 0.000 1.864 29 A HN 0.679 nan 8.150 nan 0.000 0.275 30 P HA 0.284 nan 4.420 nan 0.000 0.197 30 P C -0.453 176.518 177.300 -0.549 0.000 1.121 30 P CA 1.493 64.250 63.100 -0.572 0.000 1.318 30 P CB -1.233 30.300 31.700 -0.279 0.000 1.634 31 F N -0.382 119.488 119.950 -0.133 0.000 2.655 31 F HA 0.601 5.128 4.527 0.000 0.000 0.324 31 F C -0.449 175.303 175.800 -0.080 0.000 1.081 31 F CA -1.194 56.740 58.000 -0.110 0.000 1.088 31 F CB 1.327 40.289 39.000 -0.064 0.000 1.327 31 F HN -0.147 nan 8.300 nan 0.000 0.522 32 R N 0.886 121.454 120.500 0.114 0.000 2.774 32 R HA 0.383 4.723 4.340 0.000 0.000 0.279 32 R C -1.455 174.861 176.300 0.026 0.000 1.022 32 R CA -1.274 54.865 56.100 0.064 0.000 0.855 32 R CB 2.066 32.354 30.300 -0.020 0.000 1.279 32 R HN 0.881 nan 8.270 nan 0.000 0.485 33 R N 1.016 121.526 120.500 0.016 0.000 2.404 33 R HA 0.234 4.574 4.340 0.000 0.000 0.315 33 R C -0.514 175.730 176.300 -0.093 0.000 1.032 33 R CA 0.451 56.529 56.100 -0.036 0.000 0.992 33 R CB 0.275 30.570 30.300 -0.007 0.000 0.959 33 R HN 0.675 nan 8.270 nan 0.000 0.428 34 G N 2.009 110.729 108.800 -0.133 0.000 2.597 34 G HA2 0.486 4.446 3.960 0.000 0.000 0.317 34 G HA3 0.486 4.446 3.960 0.000 0.000 0.317 34 G C -1.208 173.608 174.900 -0.140 0.000 1.230 34 G CA -0.636 44.401 45.100 -0.106 0.000 0.996 34 G HN 0.423 nan 8.290 nan 0.000 0.490 35 V N 0.097 119.965 119.914 -0.077 0.000 2.357 35 V HA 0.221 4.341 4.120 0.000 0.000 0.284 35 V C 0.432 176.513 176.094 -0.022 0.000 1.018 35 V CA -0.994 61.270 62.300 -0.059 0.000 0.841 35 V CB 1.058 32.868 31.823 -0.023 0.000 0.991 35 V HN 0.899 nan 8.190 nan 0.000 0.437 36 C N 4.960 124.246 119.300 -0.024 0.000 2.517 36 C HA 0.142 4.602 4.460 0.000 0.000 0.403 36 C C 1.775 176.811 174.990 0.077 0.000 1.467 36 C CA 1.048 60.074 59.018 0.015 0.000 1.542 36 C CB -0.703 27.041 27.740 0.006 0.000 2.482 36 C HN 1.083 nan 8.230 nan 0.000 0.610 37 T N 3.525 118.120 114.554 0.069 0.000 3.286 37 T HA 0.159 4.509 4.350 0.000 0.000 0.237 37 T C -0.071 174.690 174.700 0.102 0.000 0.969 37 T CA 0.296 62.443 62.100 0.078 0.000 1.298 37 T CB 0.210 69.093 68.868 0.024 0.000 1.053 37 T HN 0.476 nan 8.240 nan 0.000 0.402 38 V N 3.260 123.211 119.914 0.061 0.000 2.443 38 V HA 0.375 4.495 4.120 0.000 0.000 0.272 38 V C -0.680 175.435 176.094 0.034 0.000 1.002 38 V CA -0.855 61.478 62.300 0.055 0.000 0.840 38 V CB 1.430 33.273 31.823 0.033 0.000 1.042 38 V HN 0.230 nan 8.190 nan 0.000 0.446 39 V N 5.463 125.402 119.914 0.043 0.000 2.381 39 V HA 0.524 4.644 4.120 0.000 0.000 0.257 39 V C 0.378 176.470 176.094 -0.003 0.000 1.057 39 V CA 0.082 62.401 62.300 0.032 0.000 1.013 39 V CB -0.066 31.812 31.823 0.093 0.000 1.069 39 V HN 0.858 nan 8.190 nan 0.000 0.484 40 R N 3.112 123.585 120.500 -0.045 0.000 2.764 40 R HA 0.200 4.540 4.340 0.000 0.000 0.250 40 R C -0.659 175.604 176.300 -0.061 0.000 1.122 40 R CA -0.353 55.711 56.100 -0.060 0.000 1.022 40 R CB 1.778 32.066 30.300 -0.021 0.000 1.266 40 R HN 0.610 nan 8.270 nan 0.000 0.454 41 T N 1.395 115.904 114.554 -0.076 0.000 2.802 41 T HA 0.422 4.772 4.350 0.000 0.000 0.305 41 T C -0.502 174.196 174.700 -0.002 0.000 1.053 41 T CA 0.003 62.079 62.100 -0.040 0.000 1.058 41 T CB 0.766 69.606 68.868 -0.048 0.000 0.988 41 T HN 0.352 nan 8.240 nan 0.000 0.539 42 V N 1.505 121.436 119.914 0.028 0.000 3.182 42 V HA 0.682 4.802 4.120 0.000 0.000 0.308 42 V C -0.281 175.830 176.094 0.029 0.000 1.240 42 V CA -0.682 61.635 62.300 0.028 0.000 1.063 42 V CB 2.485 34.329 31.823 0.035 0.000 1.076 42 V HN 1.053 nan 8.190 nan 0.000 0.446 43 T N 3.796 118.361 114.554 0.017 0.000 2.799 43 T HA 0.581 4.931 4.350 0.000 0.000 0.286 43 T C -1.832 172.871 174.700 0.005 0.000 0.973 43 T CA -1.134 60.972 62.100 0.011 0.000 1.035 43 T CB 1.374 70.246 68.868 0.005 0.000 0.932 43 T HN 0.730 nan 8.240 nan 0.000 0.469 44 P HA 0.376 nan 4.420 nan 0.000 0.338 44 P C 0.013 177.306 177.300 -0.012 0.000 1.417 44 P CA 0.079 63.170 63.100 -0.014 0.000 0.868 44 P CB 0.977 32.664 31.700 -0.021 0.000 2.131 45 K N -1.457 118.934 120.400 -0.015 0.000 4.144 45 K HA 0.219 4.539 4.320 0.000 0.000 0.297 45 K C 2.033 178.628 176.600 -0.010 0.000 1.142 45 K CA -0.373 55.907 56.287 -0.011 0.000 1.670 45 K CB -0.781 31.712 32.500 -0.013 0.000 3.147 45 K HN -0.112 nan 8.250 nan 0.000 0.874 46 K N 2.092 122.486 120.400 -0.010 0.000 1.978 46 K HA -0.010 4.310 4.320 0.000 0.000 0.214 46 K C -0.958 175.637 176.600 -0.007 0.000 1.049 46 K CA 1.816 58.099 56.287 -0.008 0.000 0.939 46 K CB -1.558 30.937 32.500 -0.008 0.000 0.721 46 K HN 0.443 nan 8.250 nan 0.000 0.441 47 P HA 0.082 nan 4.420 nan 0.000 0.269 47 P C -0.958 176.340 177.300 -0.004 0.000 1.461 47 P CA 0.382 63.478 63.100 -0.006 0.000 0.809 47 P CB -0.154 31.541 31.700 -0.009 0.000 1.503 48 N N -1.617 117.081 118.700 -0.004 0.000 3.533 48 N HA 0.042 4.782 4.740 0.000 0.000 0.229 48 N C -1.268 174.242 175.510 0.000 0.000 1.418 48 N CA -0.299 52.751 53.050 -0.001 0.000 0.880 48 N CB 1.024 39.512 38.487 0.001 0.000 1.415 48 N HN -0.233 nan 8.380 nan 0.000 0.491 49 S N -0.237 115.464 115.700 0.002 0.000 2.740 49 S HA 0.692 5.162 4.470 0.000 0.000 0.244 49 S C -0.645 173.957 174.600 0.005 0.000 1.101 49 S CA -0.013 58.188 58.200 0.003 0.000 1.123 49 S CB -0.396 62.805 63.200 0.002 0.000 1.012 49 S HN 0.704 nan 8.310 nan 0.000 0.491 50 A N 0.850 123.674 122.820 0.007 0.000 2.548 50 A HA 0.939 5.259 4.320 0.000 0.000 0.262 50 A C -1.510 176.083 177.584 0.015 0.000 1.271 50 A CA -0.633 51.410 52.037 0.011 0.000 0.839 50 A CB 0.583 19.591 19.000 0.013 0.000 1.381 50 A HN 0.410 nan 8.150 nan 0.000 0.468 51 L N -0.794 120.440 121.223 0.020 0.000 2.319 51 L HA 0.848 5.188 4.340 0.000 0.000 0.267 51 L C -0.549 176.351 176.870 0.050 0.000 1.011 51 L CA -0.334 54.522 54.840 0.026 0.000 0.818 51 L CB 1.563 43.629 42.059 0.010 0.000 1.316 51 L HN 0.664 nan 8.230 nan 0.000 0.432 52 R N 0.228 120.774 120.500 0.078 0.000 2.518 52 R HA 0.389 4.729 4.340 0.000 0.000 0.287 52 R C -1.312 175.061 176.300 0.122 0.000 1.135 52 R CA -0.847 55.350 56.100 0.162 0.000 0.967 52 R CB 0.923 31.389 30.300 0.276 0.000 1.212 52 R HN 0.241 nan 8.270 nan 0.000 0.422 53 K N 1.781 122.168 120.400 -0.022 0.000 2.466 53 K HA 0.175 4.495 4.320 0.000 0.000 0.278 53 K C 0.280 176.714 176.600 -0.277 0.000 1.048 53 K CA 0.124 56.311 56.287 -0.166 0.000 1.088 53 K CB 0.126 32.487 32.500 -0.232 0.000 0.884 53 K HN 0.482 nan 8.250 nan 0.000 0.478 54 V N -0.826 118.999 119.914 -0.149 0.000 3.158 54 V HA 0.983 5.103 4.120 0.000 0.000 0.311 54 V C -0.619 175.433 176.094 -0.069 0.000 1.181 54 V CA -0.675 61.562 62.300 -0.106 0.000 1.054 54 V CB 1.991 33.866 31.823 0.086 0.000 1.085 54 V HN 0.759 nan 8.190 nan 0.000 0.446 55 A N 0.784 123.588 122.820 -0.026 0.000 2.483 55 A HA 0.841 5.161 4.320 0.000 0.000 0.294 55 A C -1.254 176.342 177.584 0.020 0.000 1.077 55 A CA -0.899 51.135 52.037 -0.006 0.000 0.633 55 A CB 1.387 20.377 19.000 -0.017 0.000 1.318 55 A HN 0.956 nan 8.150 nan 0.000 0.455 56 K N -0.667 119.747 120.400 0.024 0.000 2.400 56 K HA 0.857 5.177 4.320 0.000 0.000 0.246 56 K C -1.493 175.126 176.600 0.032 0.000 0.995 56 K CA -0.843 55.464 56.287 0.033 0.000 0.840 56 K CB 2.539 35.055 32.500 0.027 0.000 1.293 56 K HN 0.567 nan 8.250 nan 0.000 0.445 57 V N 0.965 120.904 119.914 0.041 0.000 3.167 57 V HA 0.302 4.422 4.120 0.000 0.000 0.293 57 V C -1.564 174.556 176.094 0.043 0.000 1.379 57 V CA -1.026 61.293 62.300 0.031 0.000 1.019 57 V CB 2.303 34.139 31.823 0.022 0.000 1.115 57 V HN 0.572 nan 8.190 nan 0.000 0.442 58 R N 2.896 123.410 120.500 0.025 0.000 2.216 58 R HA 0.417 4.757 4.340 0.000 0.000 0.332 58 R C -0.317 175.987 176.300 0.006 0.000 1.056 58 R CA -0.597 55.525 56.100 0.037 0.000 0.901 58 R CB 0.471 30.784 30.300 0.022 0.000 1.039 58 R HN 0.590 nan 8.270 nan 0.000 0.456 59 L N 3.165 124.394 121.223 0.011 0.000 2.559 59 L HA -0.078 4.262 4.340 0.000 0.000 0.282 59 L C 0.560 177.342 176.870 -0.147 0.000 1.232 59 L CA 1.119 55.889 54.840 -0.116 0.000 0.885 59 L CB 0.520 42.382 42.059 -0.329 0.000 1.131 59 L HN 0.785 nan 8.230 nan 0.000 0.498 60 T N 3.433 117.908 114.554 -0.131 0.000 2.693 60 T HA -0.266 4.084 4.350 0.000 0.000 0.263 60 T C 1.888 176.527 174.700 -0.102 0.000 1.046 60 T CA 2.468 64.509 62.100 -0.099 0.000 1.160 60 T CB -0.071 68.749 68.868 -0.080 0.000 0.853 60 T HN 0.823 nan 8.240 nan 0.000 0.462 61 S N -0.399 115.196 115.700 -0.175 0.000 2.371 61 S HA 0.282 4.752 4.470 0.000 0.000 0.224 61 S C 1.377 175.953 174.600 -0.039 0.000 1.029 61 S CA 1.018 59.140 58.200 -0.131 0.000 0.978 61 S CB 0.111 63.195 63.200 -0.194 0.000 0.833 61 S HN 0.834 nan 8.310 nan 0.000 0.466 62 G N 0.260 109.044 108.800 -0.027 0.000 3.246 62 G HA2 0.147 4.107 3.960 0.000 0.000 0.234 62 G HA3 0.147 4.107 3.960 0.000 0.000 0.234 62 G C -0.660 174.543 174.900 0.505 0.000 3.750 62 G CA -0.783 44.424 45.100 0.177 0.000 0.588 62 G HN 0.381 nan 8.290 nan 0.000 0.345 63 Y N -0.086 120.215 120.300 0.001 0.000 2.659 63 Y HA 0.652 5.202 4.550 0.000 0.000 0.333 63 Y C 0.732 176.634 175.900 0.003 0.000 1.064 63 Y CA -1.275 56.828 58.100 0.005 0.000 1.141 63 Y CB 1.855 40.325 38.460 0.016 0.000 1.316 63 Y HN 0.232 nan 8.280 nan 0.000 0.509 64 E N 0.155 120.453 120.200 0.163 0.000 3.385 64 E HA 0.189 4.539 4.350 0.000 0.000 0.206 64 E C -0.795 175.849 176.600 0.073 0.000 0.997 64 E CA -0.256 56.191 56.400 0.079 0.000 1.278 64 E CB -0.707 29.008 29.700 0.026 0.000 1.165 64 E HN 0.411 nan 8.360 nan 0.000 0.452 65 V N -0.769 119.214 119.914 0.114 0.000 3.336 65 V HA 0.572 4.692 4.120 0.000 0.000 0.304 65 V C 0.951 177.097 176.094 0.085 0.000 1.073 65 V CA -0.288 62.070 62.300 0.098 0.000 1.074 65 V CB 0.451 32.358 31.823 0.139 0.000 1.161 65 V HN 0.330 nan 8.190 nan 0.000 0.460 66 T N -1.481 113.119 114.554 0.076 0.000 2.732 66 T HA 0.733 5.083 4.350 0.000 0.000 0.287 66 T C -0.029 174.735 174.700 0.106 0.000 0.993 66 T CA 0.016 62.159 62.100 0.072 0.000 0.966 66 T CB 1.150 70.049 68.868 0.050 0.000 1.047 66 T HN 2.337 nan 8.240 nan 0.000 0.527 67 A N 0.228 123.105 122.820 0.095 0.000 2.586 67 A HA 0.521 4.841 4.320 0.000 0.000 0.296 67 A C -1.867 175.765 177.584 0.079 0.000 1.040 67 A CA -0.942 51.159 52.037 0.108 0.000 0.701 67 A CB 0.539 19.596 19.000 0.095 0.000 1.277 67 A HN 0.958 nan 8.150 nan 0.000 0.413 68 Y N 1.634 121.882 120.300 -0.088 0.000 2.377 68 Y HA 0.754 5.304 4.550 0.000 0.000 0.339 68 Y C -0.534 175.325 175.900 -0.069 0.000 1.011 68 Y CA -0.893 57.124 58.100 -0.138 0.000 1.093 68 Y CB 1.328 39.603 38.460 -0.308 0.000 1.201 68 Y HN 0.589 nan 8.280 nan 0.000 0.455 69 I N 9.352 129.297 120.570 -1.042 0.000 2.328 69 I HA 0.308 4.478 4.170 0.000 0.000 0.287 69 I C -1.998 173.637 176.117 -0.804 0.000 1.012 69 I CA -2.034 58.878 61.300 -0.648 0.000 1.195 69 I CB 1.150 38.927 38.000 -0.372 0.000 1.350 69 I HN 0.502 nan 8.210 nan 0.000 0.464 70 P HA 0.176 nan 4.420 nan 0.000 0.323 70 P C 0.742 178.093 177.300 0.086 0.000 1.319 70 P CA 0.212 63.410 63.100 0.164 0.000 0.741 70 P CB 0.220 32.103 31.700 0.305 0.000 1.545 71 G N -0.041 108.844 108.800 0.141 0.000 2.529 71 G HA2 -0.244 3.716 3.960 0.000 0.000 0.491 71 G HA3 -0.244 3.716 3.960 0.000 0.000 0.491 71 G C -0.513 174.432 174.900 0.075 0.000 1.387 71 G CA 0.509 45.673 45.100 0.106 0.000 0.928 71 G HN 0.722 nan 8.290 nan 0.000 0.515 72 E N -0.656 119.589 120.200 0.075 0.000 2.393 72 E HA 0.520 4.870 4.350 0.000 0.000 0.273 72 E C 0.389 177.045 176.600 0.094 0.000 0.918 72 E CA -0.562 55.884 56.400 0.076 0.000 0.773 72 E CB 1.664 31.402 29.700 0.064 0.000 1.275 72 E HN 2.036 nan 8.360 nan 0.000 0.451 73 G N 2.142 111.030 108.800 0.147 0.000 2.132 73 G HA2 -0.303 3.657 3.960 0.000 0.000 0.234 73 G HA3 -0.303 3.657 3.960 0.000 0.000 0.234 73 G C 0.698 175.647 174.900 0.080 0.000 0.989 73 G CA 0.593 45.766 45.100 0.121 0.000 0.676 73 G HN 0.881 nan 8.290 nan 0.000 0.522 74 H N 1.366 120.420 119.070 -0.026 0.000 1.461 74 H HA -0.281 4.275 4.556 0.000 0.000 0.090 74 H C 1.552 176.858 175.328 -0.037 0.000 0.962 74 H CA 2.185 58.207 56.048 -0.043 0.000 1.900 74 H CB -0.936 28.794 29.762 -0.053 0.000 2.257 74 H HN 0.789 nan 8.280 nan 0.000 0.962 75 N N 0.981 119.527 118.700 -0.257 0.000 3.458 75 N HA 0.185 4.925 4.740 0.000 0.000 0.228 75 N C 0.512 175.851 175.510 -0.285 0.000 1.248 75 N CA 1.007 53.922 53.050 -0.224 0.000 1.187 75 N CB 0.825 39.266 38.487 -0.078 0.000 1.130 75 N HN 0.585 nan 8.380 nan 0.000 0.812 76 L N -1.626 119.513 121.223 -0.140 0.000 2.579 76 L HA 0.565 4.905 4.340 0.000 0.000 0.242 76 L C -0.906 175.958 176.870 -0.009 0.000 1.115 76 L CA -1.210 53.574 54.840 -0.094 0.000 1.066 76 L CB -0.556 41.458 42.059 -0.075 0.000 1.588 76 L HN 0.310 nan 8.230 nan 0.000 0.391 77 Q N -0.328 119.456 119.800 -0.026 0.000 2.524 77 Q HA 0.310 4.650 4.340 0.000 0.000 0.246 77 Q C 0.482 176.462 176.000 -0.033 0.000 1.063 77 Q CA 0.474 56.264 55.803 -0.022 0.000 0.945 77 Q CB -0.011 28.695 28.738 -0.053 0.000 1.292 77 Q HN 0.612 nan 8.270 nan 0.000 0.518 78 E N 0.689 120.877 120.200 -0.021 0.000 2.965 78 E HA -0.352 3.998 4.350 0.000 0.000 0.215 78 E C 0.132 176.774 176.600 0.070 0.000 0.862 78 E CA 2.335 58.747 56.400 0.020 0.000 1.372 78 E CB -0.873 28.804 29.700 -0.038 0.000 1.425 78 E HN 0.953 nan 8.360 nan 0.000 0.458 79 H N -0.888 118.183 119.070 0.001 0.000 2.448 79 H HA 0.561 5.117 4.556 0.000 0.000 0.237 79 H C -0.414 174.907 175.328 -0.012 0.000 1.391 79 H CA -0.262 55.782 56.048 -0.006 0.000 1.477 79 H CB 1.060 30.819 29.762 -0.006 0.000 1.520 79 H HN 0.001 nan 8.280 nan 0.000 0.502 80 S N 1.308 116.991 115.700 -0.027 0.000 2.306 80 S HA 0.318 4.788 4.470 0.000 0.000 0.173 80 S C 0.715 175.304 174.600 -0.019 0.000 1.105 80 S CA 1.028 59.205 58.200 -0.039 0.000 1.383 80 S CB 0.244 63.419 63.200 -0.043 0.000 0.808 80 S HN 0.575 nan 8.310 nan 0.000 0.424 81 V N -1.277 118.614 119.914 -0.039 0.000 3.023 81 V HA 0.896 5.016 4.120 0.000 0.000 0.294 81 V C -0.988 175.015 176.094 -0.152 0.000 1.324 81 V CA -0.823 61.409 62.300 -0.113 0.000 0.979 81 V CB 1.115 32.867 31.823 -0.117 0.000 1.093 81 V HN 0.437 nan 8.190 nan 0.000 0.434 82 V N 3.338 123.074 119.914 -0.297 0.000 3.265 82 V HA 0.610 4.730 4.120 0.000 0.000 0.275 82 V C -2.042 173.895 176.094 -0.262 0.000 1.684 82 V CA -0.376 61.785 62.300 -0.232 0.000 1.032 82 V CB 2.279 34.072 31.823 -0.051 0.000 1.250 82 V HN 1.228 nan 8.190 nan 0.000 0.468 83 L N 5.159 126.338 121.223 -0.074 0.000 2.334 83 L HA 0.750 5.090 4.340 0.000 0.000 0.276 83 L C -0.562 176.325 176.870 0.029 0.000 1.014 83 L CA -0.677 54.160 54.840 -0.005 0.000 0.815 83 L CB 1.517 43.680 42.059 0.173 0.000 1.268 83 L HN 0.788 nan 8.230 nan 0.000 0.428 84 I N 1.639 122.222 120.570 0.023 0.000 2.797 84 I HA 0.500 4.670 4.170 0.000 0.000 0.307 84 I C 0.002 176.143 176.117 0.041 0.000 1.033 84 I CA -0.859 60.464 61.300 0.038 0.000 1.071 84 I CB 1.786 39.805 38.000 0.032 0.000 1.255 84 I HN 0.812 nan 8.210 nan 0.000 0.445 85 R N 4.158 124.691 120.500 0.056 0.000 2.072 85 R HA 0.663 5.003 4.340 0.000 0.000 0.214 85 R C 0.688 176.933 176.300 -0.092 0.000 1.168 85 R CA 0.890 57.021 56.100 0.051 0.000 1.020 85 R CB -0.730 29.625 30.300 0.092 0.000 0.914 85 R HN 1.162 nan 8.270 nan 0.000 0.449 86 G N -2.421 106.353 108.800 -0.042 0.000 2.369 86 G HA2 0.397 4.357 3.960 0.000 0.000 0.295 86 G HA3 0.397 4.357 3.960 0.000 0.000 0.295 86 G C -0.624 174.486 174.900 0.350 0.000 1.298 86 G CA -0.294 44.730 45.100 -0.127 0.000 0.940 86 G HN 1.161 nan 8.290 nan 0.000 0.536 87 G N -0.333 108.891 108.800 0.707 0.000 2.486 87 G HA2 0.441 4.401 3.960 0.000 0.000 0.220 87 G HA3 0.441 4.401 3.960 0.000 0.000 0.220 87 G C -0.444 174.787 174.900 0.552 0.000 1.313 87 G CA -0.233 45.182 45.100 0.525 0.000 1.187 87 G HN 0.686 nan 8.290 nan 0.000 0.599 88 R N 0.859 121.510 120.500 0.251 0.000 2.340 88 R HA 0.571 4.911 4.340 0.000 0.000 0.300 88 R C 1.082 177.462 176.300 0.132 0.000 1.069 88 R CA -0.237 55.925 56.100 0.103 0.000 0.984 88 R CB 1.660 31.948 30.300 -0.020 0.000 1.003 88 R HN 0.784 nan 8.270 nan 0.000 0.459 89 V N -0.258 119.711 119.914 0.093 0.000 3.345 89 V HA 0.589 4.709 4.120 0.000 0.000 0.308 89 V C -0.240 175.856 176.094 0.004 0.000 1.168 89 V CA -0.895 61.444 62.300 0.066 0.000 1.024 89 V CB 1.571 33.387 31.823 -0.012 0.000 1.211 89 V HN 0.649 nan 8.190 nan 0.000 0.461 90 K N -0.663 119.728 120.400 -0.015 0.000 2.350 90 K HA 0.583 4.903 4.320 0.000 0.000 0.241 90 K C -0.479 176.093 176.600 -0.046 0.000 0.994 90 K CA 0.013 56.285 56.287 -0.024 0.000 0.839 90 K CB 1.335 33.827 32.500 -0.013 0.000 1.244 90 K HN 0.926 nan 8.250 nan 0.000 0.443 91 D N -0.370 120.007 120.400 -0.037 0.000 2.505 91 D HA -0.142 4.498 4.640 0.000 0.000 0.175 91 D C -0.873 175.402 176.300 -0.041 0.000 0.932 91 D CA 1.597 55.573 54.000 -0.040 0.000 1.006 91 D CB -0.773 39.995 40.800 -0.053 0.000 1.060 91 D HN 0.374 nan 8.370 nan 0.000 0.471 92 L N -4.061 117.136 121.223 -0.044 0.000 2.399 92 L HA 0.524 4.864 4.340 0.000 0.000 0.266 92 L C -2.414 174.435 176.870 -0.034 0.000 1.516 92 L CA -1.237 53.580 54.840 -0.038 0.000 0.715 92 L CB 0.549 42.581 42.059 -0.045 0.000 0.933 92 L HN -0.316 nan 8.230 nan 0.000 0.524 93 P HA 0.012 nan 4.420 nan 0.000 0.281 93 P C 1.157 178.441 177.300 -0.027 0.000 1.349 93 P CA 1.273 64.358 63.100 -0.026 0.000 0.742 93 P CB -0.161 31.526 31.700 -0.021 0.000 1.202 94 G N -0.985 107.799 108.800 -0.027 0.000 4.433 94 G HA2 0.358 4.318 3.960 0.000 0.000 0.304 94 G HA3 0.358 4.318 3.960 0.000 0.000 0.304 94 G C -0.568 174.317 174.900 -0.025 0.000 1.254 94 G CA -0.008 45.077 45.100 -0.025 0.000 0.999 94 G HN 0.128 nan 8.290 nan 0.000 0.576 95 V N 0.147 120.042 119.914 -0.032 0.000 2.686 95 V HA 0.537 4.657 4.120 0.000 0.000 0.306 95 V C -0.728 175.337 176.094 -0.049 0.000 1.065 95 V CA -0.987 61.297 62.300 -0.027 0.000 0.894 95 V CB 2.216 34.026 31.823 -0.023 0.000 1.004 95 V HN 0.391 nan 8.190 nan 0.000 0.424 96 R N 4.524 124.979 120.500 -0.076 0.000 2.487 96 R HA 0.730 5.070 4.340 0.000 0.000 0.288 96 R C -1.583 174.602 176.300 -0.192 0.000 1.394 96 R CA -0.599 55.360 56.100 -0.235 0.000 1.155 96 R CB 0.916 30.998 30.300 -0.364 0.000 1.156 96 R HN 0.787 nan 8.270 nan 0.000 0.553 97 Y N -1.108 119.272 120.300 0.133 0.000 2.904 97 Y HA -0.230 4.320 4.550 0.000 0.000 0.385 97 Y C -0.332 175.701 175.900 0.222 0.000 0.974 97 Y CA -0.880 57.330 58.100 0.184 0.000 1.935 97 Y CB -0.317 38.215 38.460 0.120 0.000 1.752 97 Y HN 0.577 nan 8.280 nan 0.000 0.667 98 H N 0.817 120.061 119.070 0.291 0.000 3.424 98 H HA 0.846 5.402 4.556 0.000 0.000 0.249 98 H C -0.973 174.448 175.328 0.155 0.000 1.664 98 H CA -0.379 55.804 56.048 0.225 0.000 1.629 98 H CB 1.160 31.048 29.762 0.210 0.000 1.444 98 H HN 0.431 nan 8.280 nan 0.000 0.927 99 I N -0.442 120.311 120.570 0.306 0.000 3.174 99 I HA 0.473 4.643 4.170 0.000 0.000 0.313 99 I C -1.494 174.713 176.117 0.150 0.000 1.155 99 I CA -0.833 60.562 61.300 0.158 0.000 0.977 99 I CB 2.237 40.281 38.000 0.073 0.000 1.248 99 I HN 0.242 nan 8.210 nan 0.000 0.453 100 V N 4.635 124.583 119.914 0.056 0.000 2.524 100 V HA 0.545 4.665 4.120 0.000 0.000 0.297 100 V C -0.931 175.060 176.094 -0.172 0.000 1.035 100 V CA -0.736 61.554 62.300 -0.016 0.000 0.867 100 V CB 1.736 33.591 31.823 0.053 0.000 1.004 100 V HN 0.760 nan 8.190 nan 0.000 0.426 101 R N 2.908 123.108 120.500 -0.500 0.000 2.393 101 R HA 0.877 5.217 4.340 0.000 0.000 0.310 101 R C 0.607 176.639 176.300 -0.447 0.000 0.968 101 R CA 0.083 55.916 56.100 -0.444 0.000 0.867 101 R CB 1.652 31.694 30.300 -0.429 0.000 1.124 101 R HN 0.916 nan 8.270 nan 0.000 0.450 102 G N 0.992 109.669 108.800 -0.204 0.000 2.613 102 G HA2 -0.132 3.828 3.960 0.000 0.000 0.199 102 G HA3 -0.132 3.828 3.960 0.000 0.000 0.199 102 G C -0.080 174.771 174.900 -0.082 0.000 0.991 102 G CA 0.017 45.045 45.100 -0.121 0.000 0.756 102 G HN 0.410 nan 8.290 nan 0.000 0.515 103 V N 0.294 120.169 119.914 -0.066 0.000 6.042 103 V HA 0.521 4.641 4.120 0.000 0.000 0.274 103 V C 1.747 177.818 176.094 -0.039 0.000 1.560 103 V CA 0.050 62.310 62.300 -0.065 0.000 0.633 103 V CB -0.836 31.011 31.823 0.039 0.000 1.429 103 V HN 0.098 nan 8.190 nan 0.000 0.386 104 Y N 0.603 120.876 120.300 -0.045 0.000 1.897 104 Y HA -0.184 4.366 4.550 0.000 0.000 0.175 104 Y C 1.068 176.939 175.900 -0.047 0.000 0.880 104 Y CA 1.492 59.569 58.100 -0.039 0.000 0.834 104 Y CB -0.740 37.703 38.460 -0.029 0.000 0.834 104 Y HN 0.389 nan 8.280 nan 0.000 0.615 105 D N 0.682 121.181 120.400 0.165 0.000 2.343 105 D HA 0.460 5.100 4.640 0.000 0.000 0.255 105 D C -0.310 175.992 176.300 0.003 0.000 1.187 105 D CA 1.224 55.252 54.000 0.047 0.000 0.875 105 D CB 0.541 41.352 40.800 0.019 0.000 1.136 105 D HN 0.674 nan 8.370 nan 0.000 0.469 106 A N 1.017 123.821 122.820 -0.028 0.000 2.435 106 A HA 0.405 4.725 4.320 0.000 0.000 0.686 106 A C -0.628 176.917 177.584 -0.065 0.000 0.138 106 A CA -0.298 51.705 52.037 -0.057 0.000 0.024 106 A CB -1.094 17.859 19.000 -0.078 0.000 3.974 106 A HN 0.755 nan 8.150 nan 0.000 0.548 107 A N 0.921 123.702 122.820 -0.064 0.000 3.509 107 A HA 0.972 5.292 4.320 0.000 0.000 0.188 107 A C 1.041 178.595 177.584 -0.049 0.000 1.116 107 A CA 0.153 52.157 52.037 -0.055 0.000 0.859 107 A CB -0.164 18.815 19.000 -0.035 0.000 1.471 107 A HN 2.689 nan 8.150 nan 0.000 0.606 108 G N 0.363 109.157 108.800 -0.011 0.000 2.690 108 G HA2 0.472 4.432 3.960 0.000 0.000 0.294 108 G HA3 0.472 4.432 3.960 0.000 0.000 0.294 108 G C 0.127 175.059 174.900 0.053 0.000 0.793 108 G CA 0.187 45.308 45.100 0.034 0.000 1.818 108 G HN 1.284 nan 8.290 nan 0.000 0.515 109 V N 1.109 121.070 119.914 0.077 0.000 3.742 109 V HA -0.238 3.882 4.120 0.000 0.000 0.309 109 V C 1.223 177.351 176.094 0.056 0.000 1.513 109 V CA 0.821 63.174 62.300 0.090 0.000 1.570 109 V CB -0.951 30.972 31.823 0.167 0.000 1.101 109 V HN 0.988 nan 8.190 nan 0.000 0.392 110 K N 4.376 124.797 120.400 0.037 0.000 2.561 110 K HA -0.051 4.269 4.320 0.000 0.000 0.280 110 K C 0.437 177.056 176.600 0.031 0.000 0.975 110 K CA 0.897 57.199 56.287 0.025 0.000 1.024 110 K CB -0.223 32.287 32.500 0.017 0.000 0.883 110 K HN 0.812 nan 8.250 nan 0.000 0.496 111 D N 1.756 122.170 120.400 0.023 0.000 2.859 111 D HA -0.249 4.391 4.640 0.000 0.000 0.215 111 D C -0.789 175.528 176.300 0.029 0.000 1.253 111 D CA 1.115 55.128 54.000 0.023 0.000 0.673 111 D CB -0.342 40.470 40.800 0.020 0.000 0.941 111 D HN 0.366 nan 8.370 nan 0.000 0.394 112 R N 0.863 121.382 120.500 0.032 0.000 2.585 112 R HA 0.135 4.475 4.340 0.000 0.000 0.288 112 R C -0.213 176.107 176.300 0.033 0.000 1.194 112 R CA -0.615 55.507 56.100 0.035 0.000 1.006 112 R CB 0.720 31.050 30.300 0.050 0.000 1.229 112 R HN 0.009 nan 8.270 nan 0.000 0.412 113 K N 1.373 121.787 120.400 0.024 0.000 2.358 113 K HA 0.171 4.491 4.320 0.000 0.000 0.200 113 K C 0.525 177.134 176.600 0.016 0.000 1.030 113 K CA -0.298 56.000 56.287 0.019 0.000 1.097 113 K CB 0.707 33.215 32.500 0.014 0.000 0.862 113 K HN 0.116 nan 8.250 nan 0.000 0.534 114 K N 1.683 122.093 120.400 0.016 0.000 2.237 114 K HA 0.048 4.368 4.320 0.000 0.000 0.270 114 K C 0.027 176.629 176.600 0.003 0.000 1.015 114 K CA 0.497 56.790 56.287 0.010 0.000 0.949 114 K CB 1.073 33.580 32.500 0.011 0.000 0.976 114 K HN 0.039 nan 8.250 nan 0.000 0.472 115 S N 2.936 118.632 115.700 -0.005 0.000 3.572 115 S HA -0.134 4.336 4.470 0.000 0.000 0.394 115 S C 1.066 175.652 174.600 -0.024 0.000 0.923 115 S CA 0.630 58.818 58.200 -0.019 0.000 1.291 115 S CB -0.553 62.628 63.200 -0.030 0.000 0.914 115 S HN 0.736 nan 8.310 nan 0.000 0.545 116 R N 0.993 121.486 120.500 -0.012 0.000 2.270 116 R HA -0.240 4.100 4.340 0.000 0.000 0.260 116 R C 2.497 178.789 176.300 -0.014 0.000 1.127 116 R CA 2.187 58.283 56.100 -0.007 0.000 0.969 116 R CB -1.759 28.538 30.300 -0.005 0.000 0.918 116 R HN 0.704 nan 8.270 nan 0.000 0.455 117 S N 0.353 116.033 115.700 -0.033 0.000 2.345 117 S HA -0.173 4.297 4.470 0.000 0.000 0.220 117 S C 1.830 176.371 174.600 -0.098 0.000 1.031 117 S CA 1.674 59.845 58.200 -0.048 0.000 0.996 117 S CB -0.095 63.073 63.200 -0.054 0.000 0.882 117 S HN 0.391 nan 8.310 nan 0.000 0.445 118 K N -0.071 120.233 120.400 -0.161 0.000 1.984 118 K HA -0.220 4.100 4.320 0.000 0.000 0.232 118 K C -0.272 176.008 176.600 -0.534 0.000 1.016 118 K CA 2.375 58.442 56.287 -0.366 0.000 1.010 118 K CB -0.345 32.005 32.500 -0.251 0.000 0.739 118 K HN 0.635 nan 8.250 nan 0.000 0.450 119 Y N -0.392 119.916 120.300 0.014 0.000 2.542 119 Y HA 0.290 4.840 4.550 0.000 0.000 0.316 119 Y C -0.137 175.767 175.900 0.006 0.000 1.107 119 Y CA -0.709 57.398 58.100 0.012 0.000 1.233 119 Y CB 1.593 40.064 38.460 0.018 0.000 1.111 119 Y HN 0.637 nan 8.280 nan 0.000 0.613 120 G N 1.046 109.925 108.800 0.131 0.000 2.819 120 G HA2 0.012 3.972 3.960 0.000 0.000 0.682 120 G HA3 0.012 3.972 3.960 0.000 0.000 0.682 120 G C -0.693 174.238 174.900 0.052 0.000 1.481 120 G CA -0.282 44.863 45.100 0.076 0.000 0.904 120 G HN 0.446 nan 8.290 nan 0.000 0.563 121 T N 0.697 115.270 114.554 0.032 0.000 3.435 121 T HA 0.563 4.913 4.350 0.000 0.000 0.344 121 T C -0.782 173.927 174.700 0.015 0.000 1.211 121 T CA -0.956 61.158 62.100 0.023 0.000 1.104 121 T CB 1.946 70.824 68.868 0.017 0.000 1.196 121 T HN 0.664 nan 8.240 nan 0.000 0.471 122 K N 2.057 122.465 120.400 0.013 0.000 2.221 122 K HA 0.591 4.911 4.320 0.000 0.000 0.258 122 K C -0.424 176.180 176.600 0.006 0.000 0.944 122 K CA -0.901 55.390 56.287 0.008 0.000 0.823 122 K CB 1.106 33.610 32.500 0.006 0.000 1.113 122 K HN 0.179 nan 8.250 nan 0.000 0.431 123 K N 3.995 124.398 120.400 0.004 0.000 2.356 123 K HA 0.203 4.523 4.320 0.000 0.000 0.243 123 K C -1.864 174.737 176.600 0.002 0.000 1.072 123 K CA -1.454 54.835 56.287 0.003 0.000 1.014 123 K CB 0.877 33.378 32.500 0.002 0.000 1.523 123 K HN 0.517 nan 8.250 nan 0.000 0.455 124 P HA 0.094 nan 4.420 nan 0.000 0.212 124 P C -0.430 176.871 177.300 0.001 0.000 1.163 124 P CA 0.356 63.457 63.100 0.001 0.000 0.892 124 P CB 0.589 32.290 31.700 0.001 0.000 0.766 125 K N 1.045 121.446 120.400 0.002 0.000 2.752 125 K HA 0.221 4.541 4.320 0.000 0.000 0.199 125 K C -0.430 176.171 176.600 0.002 0.000 1.069 125 K CA -0.213 56.075 56.287 0.001 0.000 1.033 125 K CB 0.870 33.371 32.500 0.001 0.000 1.229 125 K HN 0.190 nan 8.250 nan 0.000 0.572 126 E N 1.172 121.373 120.200 0.002 0.000 2.207 126 E HA 0.827 5.177 4.350 0.000 0.000 0.270 126 E C -0.970 175.631 176.600 0.002 0.000 0.927 126 E CA -0.998 55.403 56.400 0.002 0.000 0.799 126 E CB 2.107 31.809 29.700 0.002 0.000 1.172 126 E HN 0.214 nan 8.360 nan 0.000 0.404 127 A N 0.000 122.821 122.820 0.002 0.000 2.254 127 A HA 0.000 4.320 4.320 0.000 0.000 0.244 127 A CA 0.000 52.038 52.037 0.001 0.000 0.836 127 A CB 0.000 19.001 19.000 0.001 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486