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 2pbq_1_A DATA FIRST_RESID 5 DATA SEQUENCE KAVIGVVTIS DRASKGIYED ISGKAIIDYL KDVIITPFEV EYRVIPDERD DATA SEQUENCE LIEKTLIELA DEKGCSLILT TGGTGPAPRD VTPEATEAVC EKMLPGFGEL DATA SEQUENCE MRQVSLKQVP TAILSRQTAG IRGSCLIVNL PGKPQSIKVC LDAVMPAIPY DATA SEQUENCE CIDLIGGAYI DTDPNKVKAF RPKK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.650 176.600 0.084 0.000 0.988 5 K CA 0.000 56.329 56.287 0.070 0.000 0.838 5 K CB 0.000 32.533 32.500 0.055 0.000 1.064 6 A N 3.173 126.060 122.820 0.112 0.000 2.350 6 A HA 0.506 4.827 4.320 0.001 0.000 0.293 6 A C -0.695 176.983 177.584 0.155 0.000 1.231 6 A CA -0.309 51.803 52.037 0.126 0.000 0.883 6 A CB 0.333 19.422 19.000 0.148 0.000 1.133 6 A HN 0.293 nan 8.150 nan 0.000 0.533 7 V N 5.080 125.064 119.914 0.118 0.000 2.444 7 V HA 0.369 4.490 4.120 0.001 0.000 0.294 7 V C -0.241 175.919 176.094 0.110 0.000 1.022 7 V CA -0.213 62.164 62.300 0.128 0.000 0.850 7 V CB 1.375 33.249 31.823 0.085 0.000 0.992 7 V HN 0.755 nan 8.190 nan 0.000 0.426 8 I N 3.895 124.556 120.570 0.151 0.000 2.378 8 I HA 0.586 4.756 4.170 0.001 0.000 0.291 8 I C 0.866 177.046 176.117 0.106 0.000 0.992 8 I CA -0.308 61.048 61.300 0.092 0.000 1.154 8 I CB 1.821 39.845 38.000 0.040 0.000 1.315 8 I HN 0.714 nan 8.210 nan 0.000 0.448 9 G N 5.322 114.165 108.800 0.072 0.000 2.377 9 G HA2 0.562 4.522 3.960 0.001 0.000 0.299 9 G HA3 0.562 4.522 3.960 0.001 0.000 0.299 9 G C -0.804 174.150 174.900 0.090 0.000 1.150 9 G CA -0.272 44.877 45.100 0.081 0.000 0.847 9 G HN 0.362 nan 8.290 nan 0.000 0.501 10 V N 2.400 122.397 119.914 0.138 0.000 2.447 10 V HA 0.337 4.457 4.120 0.001 0.000 0.292 10 V C -0.450 175.758 176.094 0.188 0.000 1.021 10 V CA -0.630 61.769 62.300 0.165 0.000 0.850 10 V CB 1.618 33.566 31.823 0.207 0.000 1.005 10 V HN 0.549 nan 8.190 nan 0.000 0.426 11 V N 3.642 123.619 119.914 0.105 0.000 2.378 11 V HA 0.418 4.538 4.120 0.001 0.000 0.288 11 V C 0.325 176.452 176.094 0.055 0.000 1.016 11 V CA -0.302 62.029 62.300 0.052 0.000 0.840 11 V CB 1.958 33.790 31.823 0.016 0.000 0.994 11 V HN 0.853 nan 8.190 nan 0.000 0.431 12 T N 6.740 121.322 114.554 0.048 0.000 2.733 12 T HA 0.549 4.899 4.350 0.001 0.000 0.294 12 T C 0.029 174.739 174.700 0.016 0.000 0.956 12 T CA 0.054 62.189 62.100 0.058 0.000 0.987 12 T CB 0.274 69.206 68.868 0.106 0.000 0.920 12 T HN 0.416 nan 8.240 nan 0.000 0.470 13 I N 3.561 124.143 120.570 0.021 0.000 2.310 13 I HA 0.421 4.592 4.170 0.001 0.000 0.287 13 I C 0.335 176.466 176.117 0.023 0.000 1.073 13 I CA -0.249 61.058 61.300 0.012 0.000 1.216 13 I CB 0.717 38.721 38.000 0.008 0.000 1.415 13 I HN 0.490 nan 8.210 nan 0.000 0.480 14 S N 3.512 119.227 115.700 0.025 0.000 2.626 14 S HA 0.152 4.622 4.470 0.001 0.000 0.275 14 S C 0.184 174.805 174.600 0.034 0.000 1.175 14 S CA -0.690 57.537 58.200 0.044 0.000 0.982 14 S CB 1.441 64.686 63.200 0.075 0.000 1.093 14 S HN 0.701 nan 8.310 nan 0.000 0.472 15 D N 3.531 123.948 120.400 0.028 0.000 2.097 15 D HA -0.051 4.590 4.640 0.001 0.000 0.195 15 D C 1.886 178.187 176.300 0.001 0.000 0.989 15 D CA 1.568 55.574 54.000 0.009 0.000 0.827 15 D CB 0.189 40.991 40.800 0.005 0.000 0.966 15 D HN 0.611 nan 8.370 nan 0.000 0.456 16 R N -0.205 120.305 120.500 0.016 0.000 2.115 16 R HA 0.060 4.401 4.340 0.001 0.000 0.230 16 R C 2.288 178.592 176.300 0.006 0.000 1.111 16 R CA 1.000 57.077 56.100 -0.039 0.000 0.976 16 R CB -0.205 30.035 30.300 -0.099 0.000 0.870 16 R HN 0.182 nan 8.270 nan 0.000 0.445 17 A N 1.070 123.940 122.820 0.084 0.000 1.929 17 A HA -0.140 4.181 4.320 0.001 0.000 0.216 17 A C 2.186 179.792 177.584 0.038 0.000 1.176 17 A CA 1.662 53.755 52.037 0.093 0.000 0.628 17 A CB -0.391 18.675 19.000 0.109 0.000 0.816 17 A HN 0.401 nan 8.150 nan 0.000 0.444 18 S N -0.333 115.375 115.700 0.013 0.000 2.453 18 S HA -0.056 4.415 4.470 0.001 0.000 0.231 18 S C 1.558 176.149 174.600 -0.016 0.000 1.005 18 S CA 1.313 59.506 58.200 -0.011 0.000 0.949 18 S CB -0.224 62.965 63.200 -0.019 0.000 0.774 18 S HN 0.589 nan 8.310 nan 0.000 0.510 19 K N 0.523 120.911 120.400 -0.020 0.000 2.393 19 K HA 0.283 4.604 4.320 0.001 0.000 0.193 19 K C 0.999 177.580 176.600 -0.032 0.000 1.026 19 K CA 0.383 56.652 56.287 -0.031 0.000 1.064 19 K CB 0.142 32.615 32.500 -0.045 0.000 0.833 19 K HN 0.522 nan 8.250 nan 0.000 0.521 20 G N 1.688 110.476 108.800 -0.020 0.000 2.142 20 G HA2 -0.231 3.730 3.960 0.001 0.000 0.225 20 G HA3 -0.231 3.730 3.960 0.001 0.000 0.225 20 G C 0.538 175.415 174.900 -0.039 0.000 1.015 20 G CA -0.012 45.082 45.100 -0.011 0.000 0.716 20 G HN 0.254 nan 8.290 nan 0.000 0.508 21 I N -1.512 118.999 120.570 -0.097 0.000 2.731 21 I HA 0.241 4.411 4.170 0.001 0.000 0.260 21 I C 0.780 176.768 176.117 -0.216 0.000 1.138 21 I CA 0.578 61.739 61.300 -0.232 0.000 1.461 21 I CB 0.045 37.795 38.000 -0.417 0.000 1.128 21 I HN 0.158 nan 8.210 nan 0.000 0.438 22 Y N 0.396 120.705 120.300 0.016 0.000 2.536 22 Y HA 0.400 4.950 4.550 0.000 0.000 0.347 22 Y C 0.092 176.009 175.900 0.027 0.000 1.000 22 Y CA -2.032 56.080 58.100 0.019 0.000 1.051 22 Y CB 0.851 39.322 38.460 0.019 0.000 1.259 22 Y HN -0.095 nan 8.280 nan 0.000 0.468 23 E N 1.122 121.448 120.200 0.211 0.000 2.313 23 E HA 0.045 4.395 4.350 0.001 0.000 0.276 23 E C -0.913 175.758 176.600 0.119 0.000 1.031 23 E CA -0.446 56.031 56.400 0.128 0.000 0.857 23 E CB 0.686 30.439 29.700 0.088 0.000 1.040 23 E HN 0.585 nan 8.360 nan 0.000 0.408 24 D N 5.200 125.673 120.400 0.123 0.000 2.545 24 D HA 0.004 4.644 4.640 0.001 0.000 0.227 24 D C 1.176 177.526 176.300 0.082 0.000 1.150 24 D CA -0.070 54.005 54.000 0.125 0.000 1.046 24 D CB -0.390 40.531 40.800 0.201 0.000 1.098 24 D HN 0.558 nan 8.370 nan 0.000 0.502 25 I N -1.025 119.572 120.570 0.046 0.000 2.676 25 I HA -0.119 4.051 4.170 0.001 0.000 0.259 25 I C 1.543 177.670 176.117 0.017 0.000 1.194 25 I CA 0.237 61.549 61.300 0.020 0.000 1.473 25 I CB -0.106 37.894 38.000 -0.000 0.000 1.096 25 I HN 0.009 nan 8.210 nan 0.000 0.443 26 S N 2.071 117.787 115.700 0.027 0.000 2.338 26 S HA -0.019 4.452 4.470 0.001 0.000 0.218 26 S C 2.139 176.762 174.600 0.037 0.000 1.032 26 S CA 1.411 59.626 58.200 0.025 0.000 0.999 26 S CB -0.957 62.261 63.200 0.031 0.000 0.905 26 S HN 0.688 nan 8.310 nan 0.000 0.439 27 G N 1.706 110.555 108.800 0.080 0.000 2.440 27 G HA2 -0.269 3.692 3.960 0.001 0.000 0.218 27 G HA3 -0.269 3.692 3.960 0.001 0.000 0.218 27 G C 1.315 176.182 174.900 -0.056 0.000 1.154 27 G CA 1.184 46.337 45.100 0.087 0.000 0.767 27 G HN 0.490 nan 8.290 nan 0.000 0.552 28 K N 0.586 120.951 120.400 -0.059 0.000 2.097 28 K HA 0.052 4.372 4.320 0.001 0.000 0.206 28 K C 2.751 179.334 176.600 -0.028 0.000 1.049 28 K CA 1.253 57.491 56.287 -0.082 0.000 0.933 28 K CB -0.308 32.166 32.500 -0.042 0.000 0.717 28 K HN 0.211 nan 8.250 nan 0.000 0.442 29 A N 1.196 124.016 122.820 -0.000 0.000 1.933 29 A HA -0.109 4.212 4.320 0.001 0.000 0.218 29 A C 2.032 179.647 177.584 0.051 0.000 1.175 29 A CA 1.350 53.402 52.037 0.026 0.000 0.628 29 A CB -0.477 18.532 19.000 0.015 0.000 0.814 29 A HN 0.347 nan 8.150 nan 0.000 0.444 30 I N -0.439 120.147 120.570 0.027 0.000 2.286 30 I HA -0.212 3.958 4.170 0.001 0.000 0.245 30 I C 2.245 178.416 176.117 0.090 0.000 1.104 30 I CA 1.135 62.461 61.300 0.043 0.000 1.397 30 I CB -0.337 37.676 38.000 0.020 0.000 1.072 30 I HN 0.282 nan 8.210 nan 0.000 0.417 31 I N 0.747 121.337 120.570 0.035 0.000 2.226 31 I HA -0.286 3.885 4.170 0.001 0.000 0.245 31 I C 2.033 178.204 176.117 0.089 0.000 1.100 31 I CA 1.337 62.666 61.300 0.048 0.000 1.374 31 I CB -0.526 37.437 38.000 -0.062 0.000 1.057 31 I HN 0.232 nan 8.210 nan 0.000 0.413 32 D N 0.101 120.540 120.400 0.065 0.000 2.144 32 D HA -0.223 4.417 4.640 0.001 0.000 0.199 32 D C 1.914 178.273 176.300 0.098 0.000 0.984 32 D CA 1.317 55.358 54.000 0.067 0.000 0.834 32 D CB -0.296 40.532 40.800 0.047 0.000 0.955 32 D HN 0.381 nan 8.370 nan 0.000 0.465 33 Y N 1.435 121.740 120.300 0.010 0.000 2.145 33 Y HA -0.154 4.397 4.550 0.001 0.000 0.286 33 Y C 2.274 178.177 175.900 0.005 0.000 1.145 33 Y CA 1.281 59.384 58.100 0.004 0.000 1.148 33 Y CB -0.347 38.109 38.460 -0.006 0.000 0.981 33 Y HN -0.120 nan 8.280 nan 0.000 0.507 34 L N 0.227 121.562 121.223 0.188 0.000 2.012 34 L HA -0.296 4.045 4.340 0.001 0.000 0.210 34 L C 2.402 179.318 176.870 0.076 0.000 1.073 34 L CA 1.994 56.863 54.840 0.048 0.000 0.748 34 L CB -0.586 41.492 42.059 0.032 0.000 0.891 34 L HN 0.170 nan 8.230 nan 0.000 0.431 35 K N -0.481 120.047 120.400 0.214 0.000 2.148 35 K HA -0.207 4.113 4.320 0.001 0.000 0.204 35 K C 1.701 178.343 176.600 0.071 0.000 1.050 35 K CA 1.538 57.962 56.287 0.229 0.000 0.942 35 K CB -0.166 32.417 32.500 0.138 0.000 0.724 35 K HN 0.248 nan 8.250 nan 0.000 0.446 36 D N 0.281 120.664 120.400 -0.029 0.000 2.123 36 D HA -0.124 4.516 4.640 0.001 0.000 0.200 36 D C 1.682 177.895 176.300 -0.145 0.000 0.976 36 D CA 1.140 55.083 54.000 -0.095 0.000 0.831 36 D CB 0.360 41.075 40.800 -0.143 0.000 0.974 36 D HN 0.071 nan 8.370 nan 0.000 0.469 37 V N -1.391 118.378 119.914 -0.243 0.000 3.565 37 V HA 0.328 4.449 4.120 0.001 0.000 0.260 37 V C 0.971 176.986 176.094 -0.131 0.000 1.231 37 V CA -0.229 61.932 62.300 -0.232 0.000 1.100 37 V CB -0.312 31.268 31.823 -0.404 0.000 0.807 37 V HN 0.005 nan 8.190 nan 0.000 0.454 38 I N 2.376 122.890 120.570 -0.093 0.000 2.441 38 I HA 0.268 4.438 4.170 0.001 0.000 0.287 38 I C 0.859 177.002 176.117 0.043 0.000 1.049 38 I CA -0.120 61.144 61.300 -0.061 0.000 1.381 38 I CB 1.449 39.339 38.000 -0.182 0.000 1.409 38 I HN 0.326 nan 8.210 nan 0.000 0.523 39 I N 2.484 123.066 120.570 0.020 0.000 3.816 39 I HA 0.270 4.441 4.170 0.001 0.000 0.334 39 I C -0.005 176.157 176.117 0.075 0.000 1.551 39 I CA -0.204 61.124 61.300 0.047 0.000 1.153 39 I CB -0.167 37.847 38.000 0.023 0.000 1.197 39 I HN 0.518 nan 8.210 nan 0.000 0.439 40 T N -1.147 113.474 114.554 0.111 0.000 2.903 40 T HA 0.566 4.916 4.350 0.001 0.000 0.299 40 T C -2.927 171.910 174.700 0.228 0.000 1.093 40 T CA -1.744 60.440 62.100 0.140 0.000 1.002 40 T CB 1.875 70.800 68.868 0.095 0.000 1.127 40 T HN -0.014 nan 8.240 nan 0.000 0.488 41 P HA 0.373 nan 4.420 nan 0.000 0.267 41 P C -1.004 176.438 177.300 0.236 0.000 1.205 41 P CA -0.110 63.069 63.100 0.133 0.000 0.765 41 P CB -0.101 31.643 31.700 0.074 0.000 0.828 42 F N -0.415 119.545 119.950 0.016 0.000 2.703 42 F HA 0.603 5.131 4.527 0.001 0.000 0.308 42 F C -1.220 174.590 175.800 0.016 0.000 1.126 42 F CA -1.089 56.922 58.000 0.017 0.000 0.959 42 F CB 1.353 40.359 39.000 0.011 0.000 1.297 42 F HN 0.039 nan 8.300 nan 0.000 0.441 43 E N 1.728 121.989 120.200 0.102 0.000 2.221 43 E HA 0.652 5.002 4.350 0.001 0.000 0.268 43 E C -1.192 175.511 176.600 0.172 0.000 0.933 43 E CA -0.958 55.447 56.400 0.009 0.000 0.809 43 E CB 2.844 32.556 29.700 0.020 0.000 1.190 43 E HN 0.564 nan 8.360 nan 0.000 0.406 44 V N 1.884 121.865 119.914 0.112 0.000 2.513 44 V HA 0.244 4.364 4.120 0.001 0.000 0.299 44 V C -0.082 176.092 176.094 0.133 0.000 1.035 44 V CA -0.687 61.714 62.300 0.169 0.000 0.889 44 V CB 1.772 33.694 31.823 0.165 0.000 0.988 44 V HN 0.458 nan 8.190 nan 0.000 0.440 45 E N 3.590 123.876 120.200 0.144 0.000 2.121 45 E HA 0.240 4.590 4.350 0.001 0.000 0.255 45 E C -1.460 175.248 176.600 0.180 0.000 0.906 45 E CA -0.483 55.993 56.400 0.127 0.000 0.745 45 E CB 1.540 31.292 29.700 0.086 0.000 1.155 45 E HN 0.592 nan 8.360 nan 0.000 0.424 46 Y N 3.705 124.028 120.300 0.038 0.000 2.313 46 Y HA 0.345 4.895 4.550 0.000 0.000 0.332 46 Y C -0.496 175.420 175.900 0.025 0.000 1.071 46 Y CA -0.567 57.554 58.100 0.035 0.000 1.169 46 Y CB 0.624 39.106 38.460 0.037 0.000 1.192 46 Y HN 0.201 nan 8.280 nan 0.000 0.487 47 R N 4.686 124.995 120.500 -0.319 0.000 2.673 47 R HA 0.619 4.959 4.340 0.001 0.000 0.281 47 R C -1.882 174.148 176.300 -0.449 0.000 0.991 47 R CA -1.047 54.834 56.100 -0.366 0.000 0.896 47 R CB 1.968 32.188 30.300 -0.134 0.000 1.201 47 R HN 0.503 nan 8.270 nan 0.000 0.457 48 V N 4.720 124.400 119.914 -0.389 0.000 2.483 48 V HA 0.582 4.703 4.120 0.001 0.000 0.297 48 V C 0.069 176.087 176.094 -0.128 0.000 1.027 48 V CA -0.716 61.439 62.300 -0.241 0.000 0.855 48 V CB 1.802 33.484 31.823 -0.235 0.000 0.995 48 V HN 0.698 nan 8.190 nan 0.000 0.424 49 I N 3.114 123.640 120.570 -0.074 0.000 2.969 49 I HA 0.790 4.960 4.170 0.001 0.000 0.307 49 I C -2.812 173.291 176.117 -0.024 0.000 1.149 49 I CA -2.620 58.651 61.300 -0.048 0.000 1.008 49 I CB 2.939 40.914 38.000 -0.043 0.000 1.232 49 I HN 0.350 nan 8.210 nan 0.000 0.435 50 P HA 0.093 nan 4.420 nan 0.000 0.274 50 P C -1.031 176.265 177.300 -0.006 0.000 1.246 50 P CA -0.084 63.011 63.100 -0.010 0.000 0.795 50 P CB 0.492 32.184 31.700 -0.012 0.000 1.006 51 D N -0.160 120.240 120.400 -0.000 0.000 2.551 51 D HA 0.077 4.717 4.640 0.001 0.000 0.223 51 D C -0.423 175.876 176.300 -0.003 0.000 1.144 51 D CA 0.020 54.020 54.000 0.000 0.000 1.025 51 D CB -0.615 40.188 40.800 0.006 0.000 1.085 51 D HN 0.289 nan 8.370 nan 0.000 0.506 52 E N 1.079 121.276 120.200 -0.006 0.000 2.114 52 E HA 0.167 4.518 4.350 0.001 0.000 0.266 52 E C 0.964 177.560 176.600 -0.007 0.000 0.896 52 E CA -0.701 55.695 56.400 -0.007 0.000 0.750 52 E CB 2.192 31.887 29.700 -0.009 0.000 1.121 52 E HN 0.224 nan 8.360 nan 0.000 0.413 53 R N 2.926 123.423 120.500 -0.006 0.000 2.113 53 R HA -0.270 4.071 4.340 0.001 0.000 0.244 53 R C 1.488 177.783 176.300 -0.008 0.000 1.142 53 R CA 2.514 58.610 56.100 -0.007 0.000 0.953 53 R CB 0.008 30.305 30.300 -0.006 0.000 0.860 53 R HN 0.523 nan 8.270 nan 0.000 0.438 54 D N -0.282 120.114 120.400 -0.008 0.000 2.117 54 D HA -0.183 4.457 4.640 0.001 0.000 0.197 54 D C 1.848 178.142 176.300 -0.010 0.000 0.987 54 D CA 1.077 55.071 54.000 -0.009 0.000 0.829 54 D CB -0.073 40.722 40.800 -0.008 0.000 0.961 54 D HN 0.248 nan 8.370 nan 0.000 0.460 55 L N 0.268 121.484 121.223 -0.011 0.000 2.093 55 L HA 0.007 4.347 4.340 0.001 0.000 0.208 55 L C 2.040 178.901 176.870 -0.015 0.000 1.085 55 L CA 1.340 56.172 54.840 -0.014 0.000 0.755 55 L CB -0.427 41.623 42.059 -0.015 0.000 0.904 55 L HN 0.191 nan 8.230 nan 0.000 0.435 56 I N -0.650 119.912 120.570 -0.013 0.000 2.179 56 I HA -0.281 3.889 4.170 0.001 0.000 0.242 56 I C 2.358 178.467 176.117 -0.013 0.000 1.088 56 I CA 1.442 62.734 61.300 -0.013 0.000 1.357 56 I CB -0.424 37.570 38.000 -0.011 0.000 1.051 56 I HN 0.317 nan 8.210 nan 0.000 0.409 57 E N 0.970 121.163 120.200 -0.012 0.000 2.077 57 E HA -0.224 4.126 4.350 0.001 0.000 0.193 57 E C 2.173 178.766 176.600 -0.012 0.000 0.989 57 E CA 1.111 57.504 56.400 -0.012 0.000 0.800 57 E CB -0.020 29.674 29.700 -0.011 0.000 0.746 57 E HN 0.448 nan 8.360 nan 0.000 0.452 58 K N 0.060 120.453 120.400 -0.012 0.000 2.097 58 K HA -0.070 4.250 4.320 0.001 0.000 0.205 58 K C 2.256 178.849 176.600 -0.012 0.000 1.050 58 K CA 1.416 57.696 56.287 -0.011 0.000 0.938 58 K CB -0.072 32.421 32.500 -0.011 0.000 0.718 58 K HN 0.048 nan 8.250 nan 0.000 0.442 59 T N 2.078 116.624 114.554 -0.014 0.000 2.737 59 T HA -0.062 4.288 4.350 0.001 0.000 0.265 59 T C 1.908 176.601 174.700 -0.011 0.000 1.038 59 T CA 0.923 63.015 62.100 -0.015 0.000 1.144 59 T CB -0.188 68.668 68.868 -0.020 0.000 0.866 59 T HN 0.087 nan 8.240 nan 0.000 0.434 60 L N 0.384 121.600 121.223 -0.012 0.000 2.042 60 L HA -0.079 4.262 4.340 0.001 0.000 0.210 60 L C 2.513 179.376 176.870 -0.010 0.000 1.076 60 L CA 1.348 56.181 54.840 -0.011 0.000 0.749 60 L CB -0.632 41.417 42.059 -0.016 0.000 0.893 60 L HN 0.267 nan 8.230 nan 0.000 0.432 61 I N -0.362 120.202 120.570 -0.010 0.000 2.226 61 I HA -0.291 3.879 4.170 0.001 0.000 0.245 61 I C 2.669 178.783 176.117 -0.005 0.000 1.100 61 I CA 1.334 62.629 61.300 -0.009 0.000 1.374 61 I CB -0.262 37.732 38.000 -0.009 0.000 1.057 61 I HN 0.373 nan 8.210 nan 0.000 0.413 62 E N 1.461 121.658 120.200 -0.005 0.000 2.051 62 E HA -0.212 4.138 4.350 0.001 0.000 0.192 62 E C 2.387 178.989 176.600 0.003 0.000 0.991 62 E CA 1.163 57.562 56.400 -0.002 0.000 0.799 62 E CB -0.018 29.679 29.700 -0.004 0.000 0.748 62 E HN 0.448 nan 8.360 nan 0.000 0.449 63 L N 0.314 121.539 121.223 0.004 0.000 2.131 63 L HA -0.146 4.194 4.340 0.001 0.000 0.210 63 L C 2.617 179.493 176.870 0.010 0.000 1.092 63 L CA 1.020 55.867 54.840 0.011 0.000 0.759 63 L CB -0.427 41.641 42.059 0.014 0.000 0.903 63 L HN 0.235 nan 8.230 nan 0.000 0.435 64 A N -0.056 122.765 122.820 0.003 0.000 1.861 64 A HA -0.141 4.179 4.320 0.001 0.000 0.212 64 A C 1.870 179.456 177.584 0.002 0.000 1.199 64 A CA 1.504 53.541 52.037 0.000 0.000 0.613 64 A CB -0.393 18.602 19.000 -0.008 0.000 0.846 64 A HN 0.284 nan 8.150 nan 0.000 0.446 65 D N -0.316 120.085 120.400 0.001 0.000 2.123 65 D HA -0.049 4.592 4.640 0.001 0.000 0.200 65 D C 1.934 178.236 176.300 0.005 0.000 0.976 65 D CA 1.482 55.483 54.000 0.001 0.000 0.831 65 D CB -0.180 40.619 40.800 -0.001 0.000 0.974 65 D HN 0.649 nan 8.370 nan 0.000 0.469 66 E N -0.272 119.931 120.200 0.006 0.000 2.201 66 E HA 0.041 4.392 4.350 0.001 0.000 0.193 66 E C 1.568 178.175 176.600 0.012 0.000 0.957 66 E CA 0.329 56.733 56.400 0.007 0.000 0.858 66 E CB 0.336 30.040 29.700 0.005 0.000 0.816 66 E HN -0.017 nan 8.360 nan 0.000 0.475 67 K N -0.016 120.393 120.400 0.015 0.000 2.418 67 K HA 0.077 4.397 4.320 0.001 0.000 0.195 67 K C 1.069 177.684 176.600 0.026 0.000 1.035 67 K CA 0.741 57.041 56.287 0.022 0.000 1.003 67 K CB 0.389 32.905 32.500 0.026 0.000 0.793 67 K HN 0.264 nan 8.250 nan 0.000 0.494 68 G N 1.912 110.724 108.800 0.021 0.000 2.221 68 G HA2 -0.289 3.671 3.960 0.001 0.000 0.265 68 G HA3 -0.289 3.671 3.960 0.001 0.000 0.265 68 G C 0.312 175.229 174.900 0.028 0.000 1.041 68 G CA 0.166 45.280 45.100 0.023 0.000 0.807 68 G HN 0.287 nan 8.290 nan 0.000 0.502 69 C N 0.143 119.459 119.300 0.027 0.000 2.662 69 C HA 0.474 4.935 4.460 0.001 0.000 0.420 69 C C 2.028 177.029 174.990 0.018 0.000 1.314 69 C CA 0.547 59.583 59.018 0.030 0.000 1.963 69 C CB 1.189 28.946 27.740 0.027 0.000 2.686 69 C HN 0.567 nan 8.230 nan 0.000 0.609 70 S N 0.599 116.310 115.700 0.019 0.000 2.502 70 S HA 0.209 4.679 4.470 0.001 0.000 0.215 70 S C -0.084 174.510 174.600 -0.011 0.000 1.009 70 S CA 0.065 58.269 58.200 0.007 0.000 0.908 70 S CB -0.010 63.200 63.200 0.015 0.000 0.801 70 S HN 0.637 nan 8.310 nan 0.000 0.505 71 L N 1.084 122.301 121.223 -0.010 0.000 2.482 71 L HA 0.617 4.957 4.340 0.001 0.000 0.263 71 L C -1.968 174.894 176.870 -0.013 0.000 0.957 71 L CA -0.424 54.401 54.840 -0.024 0.000 0.836 71 L CB 1.573 43.611 42.059 -0.034 0.000 1.324 71 L HN -0.004 nan 8.230 nan 0.000 0.406 72 I N 5.797 126.352 120.570 -0.024 0.000 2.478 72 I HA 0.425 4.596 4.170 0.001 0.000 0.287 72 I C -1.127 174.979 176.117 -0.019 0.000 1.042 72 I CA -0.510 60.784 61.300 -0.009 0.000 1.067 72 I CB 1.902 39.895 38.000 -0.012 0.000 1.233 72 I HN 0.446 nan 8.210 nan 0.000 0.431 73 L N 5.992 127.217 121.223 0.002 0.000 2.305 73 L HA 0.552 4.892 4.340 0.001 0.000 0.284 73 L C 0.256 177.134 176.870 0.014 0.000 1.013 73 L CA -0.507 54.332 54.840 -0.002 0.000 0.819 73 L CB 1.895 43.955 42.059 0.001 0.000 1.227 73 L HN 0.600 nan 8.230 nan 0.000 0.417 74 T N -1.198 113.357 114.554 0.002 0.000 2.945 74 T HA 0.602 4.952 4.350 0.001 0.000 0.286 74 T C -0.239 174.468 174.700 0.013 0.000 1.025 74 T CA -0.722 61.385 62.100 0.012 0.000 1.039 74 T CB 2.188 71.056 68.868 0.000 0.000 1.068 74 T HN 0.495 nan 8.240 nan 0.000 0.497 75 T N 0.083 114.651 114.554 0.023 0.000 2.991 75 T HA 0.654 5.004 4.350 0.001 0.000 0.303 75 T C -0.097 174.616 174.700 0.021 0.000 1.015 75 T CA 0.759 62.871 62.100 0.020 0.000 1.007 75 T CB 0.269 69.154 68.868 0.029 0.000 1.034 75 T HN 2.004 nan 8.240 nan 0.000 0.446 76 G N 2.070 110.878 108.800 0.014 0.000 2.629 76 G HA2 0.413 4.373 3.960 0.001 0.000 0.686 76 G HA3 0.413 4.373 3.960 0.001 0.000 0.686 76 G C 0.586 175.493 174.900 0.011 0.000 1.232 76 G CA 0.347 45.456 45.100 0.016 0.000 0.803 76 G HN 2.163 nan 8.290 nan 0.000 0.638 77 G N -0.917 107.891 108.800 0.012 0.000 2.246 77 G HA2 0.159 4.119 3.960 0.001 0.000 0.273 77 G HA3 0.159 4.119 3.960 0.001 0.000 0.273 77 G C 0.914 175.817 174.900 0.005 0.000 1.055 77 G CA 1.594 46.699 45.100 0.009 0.000 0.851 77 G HN 2.628 nan 8.290 nan 0.000 0.500 78 T N -2.905 111.652 114.554 0.005 0.000 3.200 78 T HA 0.607 4.957 4.350 0.001 0.000 0.284 78 T C 1.191 175.894 174.700 0.004 0.000 1.009 78 T CA 0.817 62.919 62.100 0.004 0.000 0.907 78 T CB 1.151 70.021 68.868 0.003 0.000 1.120 78 T HN 1.250 nan 8.240 nan 0.000 0.534 79 G N 2.176 110.979 108.800 0.005 0.000 2.532 79 G HA2 0.561 4.521 3.960 0.001 0.000 0.291 79 G HA3 0.561 4.521 3.960 0.001 0.000 0.291 79 G C -1.474 173.429 174.900 0.004 0.000 1.349 79 G CA -1.490 43.613 45.100 0.004 0.000 1.038 79 G HN 0.077 nan 8.290 nan 0.000 0.518 80 P HA 0.136 nan 4.420 nan 0.000 0.235 80 P C 0.828 178.131 177.300 0.004 0.000 1.177 80 P CA 0.568 63.670 63.100 0.004 0.000 0.785 80 P CB 0.173 31.875 31.700 0.003 0.000 0.885 81 A N 1.881 124.704 122.820 0.005 0.000 2.520 81 A HA 0.177 4.497 4.320 0.001 0.000 0.235 81 A C -1.064 176.523 177.584 0.005 0.000 1.065 81 A CA -0.698 51.342 52.037 0.006 0.000 0.764 81 A CB -0.698 18.307 19.000 0.008 0.000 1.002 81 A HN 0.024 nan 8.150 nan 0.000 0.502 82 P HA -0.163 nan 4.420 nan 0.000 0.216 82 P C 1.256 178.558 177.300 0.003 0.000 1.150 82 P CA 1.395 64.497 63.100 0.003 0.000 0.843 82 P CB 0.071 31.773 31.700 0.003 0.000 0.787 83 R N -0.954 119.549 120.500 0.005 0.000 2.189 83 R HA -0.011 4.329 4.340 0.001 0.000 0.218 83 R C 0.013 176.316 176.300 0.005 0.000 1.074 83 R CA 0.539 56.642 56.100 0.005 0.000 0.991 83 R CB -0.522 29.782 30.300 0.007 0.000 0.883 83 R HN 0.212 nan 8.270 nan 0.000 0.457 84 D N 1.111 121.515 120.400 0.006 0.000 2.416 84 D HA -0.001 4.640 4.640 0.001 0.000 0.240 84 D C 0.552 176.854 176.300 0.003 0.000 1.250 84 D CA 0.259 54.262 54.000 0.005 0.000 0.967 84 D CB 1.102 41.906 40.800 0.006 0.000 1.059 84 D HN 0.018 nan 8.370 nan 0.000 0.512 85 V N 0.023 119.937 119.914 0.001 0.000 3.085 85 V HA 0.126 4.246 4.120 0.001 0.000 0.345 85 V C 1.475 177.567 176.094 -0.003 0.000 1.397 85 V CA -0.332 61.968 62.300 -0.001 0.000 1.165 85 V CB 0.313 32.134 31.823 -0.002 0.000 1.153 85 V HN 0.158 nan 8.190 nan 0.000 0.495 86 T N 2.092 116.645 114.554 -0.002 0.000 2.708 86 T HA -0.034 4.316 4.350 0.001 0.000 0.266 86 T C -0.235 174.460 174.700 -0.008 0.000 1.037 86 T CA 2.556 64.653 62.100 -0.005 0.000 1.146 86 T CB -0.877 67.989 68.868 -0.003 0.000 0.865 86 T HN 0.514 nan 8.240 nan 0.000 0.435 87 P HA -0.017 nan 4.420 nan 0.000 0.216 87 P C 1.308 178.602 177.300 -0.010 0.000 1.153 87 P CA 1.054 64.149 63.100 -0.009 0.000 0.848 87 P CB 0.007 31.705 31.700 -0.004 0.000 0.787 88 E N -0.301 119.894 120.200 -0.007 0.000 2.058 88 E HA -0.158 4.192 4.350 0.001 0.000 0.194 88 E C 2.142 178.736 176.600 -0.010 0.000 0.997 88 E CA 1.650 58.045 56.400 -0.007 0.000 0.801 88 E CB -1.060 28.637 29.700 -0.005 0.000 0.746 88 E HN 0.120 nan 8.360 nan 0.000 0.450 89 A N 0.120 122.934 122.820 -0.010 0.000 1.898 89 A HA -0.176 4.144 4.320 0.001 0.000 0.216 89 A C 2.344 179.918 177.584 -0.016 0.000 1.181 89 A CA 1.947 53.977 52.037 -0.012 0.000 0.620 89 A CB -0.905 18.088 19.000 -0.011 0.000 0.819 89 A HN 0.257 nan 8.150 nan 0.000 0.442 90 T N 0.206 114.749 114.554 -0.020 0.000 2.746 90 T HA -0.131 4.219 4.350 0.001 0.000 0.267 90 T C 1.718 176.401 174.700 -0.029 0.000 1.039 90 T CA 1.605 63.688 62.100 -0.028 0.000 1.142 90 T CB -0.276 68.571 68.868 -0.034 0.000 0.866 90 T HN 0.652 nan 8.240 nan 0.000 0.444 91 E N 1.175 121.362 120.200 -0.023 0.000 2.150 91 E HA -0.025 4.326 4.350 0.001 0.000 0.193 91 E C 2.559 179.148 176.600 -0.018 0.000 0.985 91 E CA 0.857 57.244 56.400 -0.020 0.000 0.814 91 E CB -0.205 29.486 29.700 -0.014 0.000 0.752 91 E HN 0.484 nan 8.360 nan 0.000 0.466 92 A N 1.387 124.197 122.820 -0.016 0.000 1.933 92 A HA -0.135 4.185 4.320 0.001 0.000 0.218 92 A C 2.465 180.040 177.584 -0.015 0.000 1.175 92 A CA 1.613 53.642 52.037 -0.013 0.000 0.628 92 A CB -0.532 18.461 19.000 -0.011 0.000 0.814 92 A HN 0.244 nan 8.150 nan 0.000 0.444 93 V N -3.985 115.918 119.914 -0.018 0.000 3.506 93 V HA 0.154 4.275 4.120 0.001 0.000 0.263 93 V C 0.900 176.981 176.094 -0.023 0.000 1.203 93 V CA -0.209 62.079 62.300 -0.019 0.000 1.133 93 V CB -1.472 30.339 31.823 -0.020 0.000 0.802 93 V HN 0.417 nan 8.190 nan 0.000 0.459 94 C N 2.347 121.630 119.300 -0.027 0.000 2.398 94 C HA 0.459 4.919 4.460 0.001 0.000 0.364 94 C C 1.832 176.807 174.990 -0.025 0.000 1.219 94 C CA 0.278 59.277 59.018 -0.032 0.000 2.312 94 C CB 1.292 29.006 27.740 -0.044 0.000 2.428 94 C HN 0.755 nan 8.230 nan 0.000 0.564 95 E N 0.606 120.791 120.200 -0.025 0.000 2.460 95 E HA 0.136 4.487 4.350 0.001 0.000 0.200 95 E C 0.125 176.714 176.600 -0.018 0.000 1.011 95 E CA 0.225 56.614 56.400 -0.019 0.000 0.912 95 E CB 0.604 30.294 29.700 -0.017 0.000 0.953 95 E HN 0.608 nan 8.360 nan 0.000 0.494 96 K N 0.929 121.315 120.400 -0.024 0.000 2.588 96 K HA 0.269 4.589 4.320 0.001 0.000 0.250 96 K C -1.180 175.404 176.600 -0.028 0.000 0.972 96 K CA -0.634 55.641 56.287 -0.020 0.000 0.821 96 K CB 1.576 34.065 32.500 -0.018 0.000 1.249 96 K HN -0.077 nan 8.250 nan 0.000 0.442 97 M N 3.842 123.431 119.600 -0.017 0.000 2.444 97 M HA 0.426 4.906 4.480 0.001 0.000 0.319 97 M C -0.328 175.974 176.300 0.004 0.000 1.183 97 M CA -0.714 54.574 55.300 -0.020 0.000 1.032 97 M CB 0.710 33.304 32.600 -0.009 0.000 1.569 97 M HN 0.498 nan 8.290 nan 0.000 0.468 98 L N 3.854 125.086 121.223 0.014 0.000 2.408 98 L HA 0.277 4.617 4.340 0.001 0.000 0.257 98 L C -1.397 175.570 176.870 0.162 0.000 1.053 98 L CA -1.277 53.627 54.840 0.107 0.000 0.922 98 L CB 1.216 43.372 42.059 0.161 0.000 1.261 98 L HN 0.463 nan 8.230 nan 0.000 0.458 99 P HA -0.174 nan 4.420 nan 0.000 0.218 99 P C 1.470 178.833 177.300 0.105 0.000 1.146 99 P CA 1.300 64.453 63.100 0.089 0.000 0.813 99 P CB 0.366 32.097 31.700 0.051 0.000 0.778 100 G N -0.927 107.942 108.800 0.114 0.000 2.450 100 G HA2 -0.236 3.724 3.960 0.001 0.000 0.220 100 G HA3 -0.236 3.724 3.960 0.001 0.000 0.220 100 G C 1.344 176.247 174.900 0.005 0.000 1.130 100 G CA 0.250 45.372 45.100 0.037 0.000 0.760 100 G HN 0.182 nan 8.290 nan 0.000 0.557 101 F N 1.288 121.234 119.950 -0.006 0.000 2.060 101 F HA 0.051 4.577 4.527 -0.001 0.000 0.295 101 F C 2.977 178.769 175.800 -0.012 0.000 1.120 101 F CA 1.304 59.299 58.000 -0.009 0.000 1.205 101 F CB -0.587 38.407 39.000 -0.010 0.000 0.986 101 F HN 0.179 nan 8.300 nan 0.000 0.470 102 G N -0.602 108.314 108.800 0.192 0.000 2.440 102 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 102 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 102 G C 1.472 176.401 174.900 0.049 0.000 1.154 102 G CA 1.032 46.189 45.100 0.095 0.000 0.767 102 G HN 0.348 nan 8.290 nan 0.000 0.552 103 E N -0.490 119.733 120.200 0.038 0.000 2.038 103 E HA -0.132 4.218 4.350 0.001 0.000 0.195 103 E C 2.381 178.974 176.600 -0.011 0.000 1.000 103 E CA 1.049 57.454 56.400 0.009 0.000 0.803 103 E CB -0.215 29.487 29.700 0.002 0.000 0.750 103 E HN 0.335 nan 8.360 nan 0.000 0.448 104 L N 0.512 121.716 121.223 -0.033 0.000 2.056 104 L HA -0.116 4.224 4.340 0.001 0.000 0.207 104 L C 2.101 178.949 176.870 -0.037 0.000 1.078 104 L CA 1.619 56.426 54.840 -0.055 0.000 0.749 104 L CB -0.239 41.752 42.059 -0.112 0.000 0.901 104 L HN 0.173 nan 8.230 nan 0.000 0.433 105 M N -1.218 118.373 119.600 -0.016 0.000 2.159 105 M HA -0.202 4.279 4.480 0.001 0.000 0.263 105 M C 2.382 178.679 176.300 -0.005 0.000 1.063 105 M CA 1.590 56.888 55.300 -0.004 0.000 1.110 105 M CB -0.351 32.264 32.600 0.026 0.000 1.374 105 M HN 0.198 nan 8.290 nan 0.000 0.411 106 R N -0.231 120.269 120.500 -0.000 0.000 2.090 106 R HA -0.141 4.199 4.340 0.001 0.000 0.228 106 R C 2.231 178.526 176.300 -0.009 0.000 1.110 106 R CA 1.220 57.319 56.100 -0.002 0.000 0.973 106 R CB -0.275 30.026 30.300 0.002 0.000 0.869 106 R HN 0.472 nan 8.270 nan 0.000 0.440 107 Q N 0.792 120.584 119.800 -0.013 0.000 2.084 107 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 107 Q C 1.981 177.970 176.000 -0.019 0.000 0.978 107 Q CA 1.934 57.727 55.803 -0.017 0.000 0.844 107 Q CB 0.164 28.889 28.738 -0.023 0.000 0.898 107 Q HN 0.341 nan 8.270 nan 0.000 0.426 108 V N -2.614 117.287 119.914 -0.022 0.000 3.041 108 V HA 0.008 4.128 4.120 0.001 0.000 0.260 108 V C 1.780 177.864 176.094 -0.017 0.000 1.105 108 V CA 1.480 63.767 62.300 -0.021 0.000 1.125 108 V CB 0.086 31.893 31.823 -0.026 0.000 0.730 108 V HN 0.149 nan 8.190 nan 0.000 0.479 109 S N 1.434 117.125 115.700 -0.015 0.000 2.425 109 S HA 0.153 4.624 4.470 0.001 0.000 0.225 109 S C 1.811 176.404 174.600 -0.011 0.000 1.024 109 S CA 1.417 59.609 58.200 -0.013 0.000 0.951 109 S CB -0.143 63.050 63.200 -0.012 0.000 0.796 109 S HN 0.815 nan 8.310 nan 0.000 0.498 110 L N -0.071 121.146 121.223 -0.010 0.000 2.156 110 L HA 0.174 4.515 4.340 0.001 0.000 0.208 110 L C 1.661 178.526 176.870 -0.008 0.000 1.095 110 L CA 1.116 55.951 54.840 -0.008 0.000 0.770 110 L CB -0.573 41.482 42.059 -0.007 0.000 0.914 110 L HN -0.074 nan 8.230 nan 0.000 0.439 111 K N 0.727 121.121 120.400 -0.010 0.000 2.442 111 K HA -0.230 4.090 4.320 0.001 0.000 0.200 111 K C 1.783 178.378 176.600 -0.008 0.000 1.045 111 K CA 1.710 57.992 56.287 -0.009 0.000 0.937 111 K CB -0.176 32.318 32.500 -0.010 0.000 0.757 111 K HN 0.736 nan 8.250 nan 0.000 0.474 112 Q N 0.080 119.875 119.800 -0.008 0.000 2.384 112 Q HA 0.001 4.341 4.340 0.001 0.000 0.264 112 Q C -0.180 175.816 176.000 -0.008 0.000 0.825 112 Q CA 0.049 55.847 55.803 -0.008 0.000 0.984 112 Q CB 1.217 29.950 28.738 -0.008 0.000 1.183 112 Q HN 0.057 nan 8.270 nan 0.000 0.537 113 V N -0.217 119.693 119.914 -0.008 0.000 2.380 113 V HA 0.507 4.627 4.120 0.001 0.000 0.286 113 V C -2.199 173.891 176.094 -0.006 0.000 1.015 113 V CA -1.875 60.420 62.300 -0.007 0.000 0.834 113 V CB 1.416 33.233 31.823 -0.008 0.000 1.009 113 V HN 0.036 nan 8.190 nan 0.000 0.428 114 P HA -0.116 nan 4.420 nan 0.000 0.221 114 P C 1.148 178.445 177.300 -0.004 0.000 1.145 114 P CA 1.936 65.033 63.100 -0.004 0.000 0.795 114 P CB -0.023 31.675 31.700 -0.004 0.000 0.775 115 T N -3.872 110.680 114.554 -0.004 0.000 3.252 115 T HA 0.394 4.744 4.350 0.001 0.000 0.250 115 T C 1.764 176.463 174.700 -0.003 0.000 1.123 115 T CA 0.366 62.465 62.100 -0.003 0.000 1.006 115 T CB -0.623 68.243 68.868 -0.002 0.000 0.992 115 T HN -0.007 nan 8.240 nan 0.000 0.547 116 A N 2.659 125.477 122.820 -0.004 0.000 1.978 116 A HA 0.032 4.352 4.320 0.001 0.000 0.220 116 A C 2.205 179.788 177.584 -0.002 0.000 1.170 116 A CA 1.429 53.464 52.037 -0.004 0.000 0.636 116 A CB -0.903 18.094 19.000 -0.005 0.000 0.810 116 A HN 0.894 nan 8.150 nan 0.000 0.448 117 I N -3.201 117.368 120.570 -0.001 0.000 3.241 117 I HA -0.016 4.155 4.170 0.001 0.000 0.280 117 I C 1.265 177.383 176.117 0.001 0.000 1.320 117 I CA 0.805 62.105 61.300 -0.000 0.000 1.413 117 I CB -0.231 37.769 38.000 -0.001 0.000 1.060 117 I HN 0.176 nan 8.210 nan 0.000 0.500 118 L N 0.398 121.621 121.223 0.001 0.000 2.567 118 L HA 0.181 4.522 4.340 0.001 0.000 0.225 118 L C 1.371 178.243 176.870 0.002 0.000 1.119 118 L CA -0.061 54.780 54.840 0.002 0.000 0.871 118 L CB -0.185 41.875 42.059 0.001 0.000 1.036 118 L HN 0.250 nan 8.230 nan 0.000 0.459 119 S N 0.785 116.487 115.700 0.002 0.000 2.549 119 S HA 0.189 4.659 4.470 0.001 0.000 0.279 119 S C 0.911 175.515 174.600 0.006 0.000 1.321 119 S CA -0.339 57.863 58.200 0.004 0.000 1.054 119 S CB 0.571 63.773 63.200 0.004 0.000 0.899 119 S HN 0.303 nan 8.310 nan 0.000 0.497 120 R N 2.513 123.016 120.500 0.006 0.000 2.586 120 R HA 0.171 4.511 4.340 0.001 0.000 0.336 120 R C -0.013 176.292 176.300 0.009 0.000 1.060 120 R CA -0.228 55.876 56.100 0.007 0.000 1.079 120 R CB 0.309 30.612 30.300 0.005 0.000 1.317 120 R HN 0.677 nan 8.270 nan 0.000 0.568 121 Q N 0.906 120.713 119.800 0.012 0.000 2.349 121 Q HA 0.008 4.349 4.340 0.001 0.000 0.287 121 Q C 0.247 176.261 176.000 0.024 0.000 1.044 121 Q CA 0.939 56.751 55.803 0.015 0.000 0.918 121 Q CB 0.975 29.726 28.738 0.021 0.000 1.242 121 Q HN -0.020 nan 8.270 nan 0.000 0.405 122 T N -0.375 114.186 114.554 0.013 0.000 2.654 122 T HA 0.833 5.183 4.350 0.001 0.000 0.289 122 T C -1.967 172.714 174.700 -0.032 0.000 1.062 122 T CA -0.111 61.998 62.100 0.014 0.000 1.041 122 T CB 1.631 70.499 68.868 0.001 0.000 1.417 122 T HN 0.680 nan 8.240 nan 0.000 0.510 123 A N -0.391 122.379 122.820 -0.083 0.000 2.589 123 A HA 0.873 5.194 4.320 0.001 0.000 0.296 123 A C -0.303 177.153 177.584 -0.212 0.000 1.062 123 A CA -0.016 51.871 52.037 -0.251 0.000 0.686 123 A CB 1.364 19.977 19.000 -0.645 0.000 1.282 123 A HN 1.396 nan 8.150 nan 0.000 0.404 124 G N -0.368 108.301 108.800 -0.218 0.000 2.645 124 G HA2 0.632 4.593 3.960 0.001 0.000 0.292 124 G HA3 0.632 4.593 3.960 0.001 0.000 0.292 124 G C -1.628 173.189 174.900 -0.138 0.000 1.415 124 G CA -0.559 44.455 45.100 -0.143 0.000 0.785 124 G HN 0.788 nan 8.290 nan 0.000 0.483 125 I N 0.147 120.663 120.570 -0.090 0.000 2.474 125 I HA 0.578 4.748 4.170 0.001 0.000 0.294 125 I C -0.061 176.025 176.117 -0.051 0.000 1.005 125 I CA -0.775 60.480 61.300 -0.074 0.000 1.113 125 I CB 2.373 40.337 38.000 -0.059 0.000 1.289 125 I HN 0.353 nan 8.210 nan 0.000 0.436 126 R N 4.557 125.030 120.500 -0.045 0.000 2.468 126 R HA 0.536 4.876 4.340 0.001 0.000 0.302 126 R C 0.332 176.617 176.300 -0.025 0.000 1.041 126 R CA 0.288 56.370 56.100 -0.031 0.000 0.899 126 R CB 1.152 31.434 30.300 -0.029 0.000 1.167 126 R HN 0.934 nan 8.270 nan 0.000 0.483 127 G N 2.277 111.065 108.800 -0.020 0.000 2.591 127 G HA2 -0.404 3.557 3.960 0.001 0.000 0.298 127 G HA3 -0.404 3.557 3.960 0.001 0.000 0.298 127 G C 0.228 175.118 174.900 -0.017 0.000 1.195 127 G CA 0.510 45.601 45.100 -0.015 0.000 0.989 127 G HN 0.835 nan 8.290 nan 0.000 0.551 128 S N -0.999 114.694 115.700 -0.012 0.000 2.552 128 S HA 0.491 4.961 4.470 0.001 0.000 0.246 128 S C 0.276 174.867 174.600 -0.014 0.000 1.019 128 S CA 0.621 58.815 58.200 -0.011 0.000 1.045 128 S CB -0.052 63.147 63.200 -0.001 0.000 0.784 128 S HN 1.540 nan 8.310 nan 0.000 0.453 129 C N 1.950 121.236 119.300 -0.023 0.000 2.369 129 C HA 0.768 5.228 4.460 0.001 0.000 0.322 129 C C -0.468 174.490 174.990 -0.052 0.000 1.258 129 C CA -1.039 57.962 59.018 -0.029 0.000 1.487 129 C CB 0.437 28.164 27.740 -0.022 0.000 2.165 129 C HN 0.722 nan 8.230 nan 0.000 0.483 130 L N 7.624 128.808 121.223 -0.065 0.000 2.275 130 L HA 0.698 5.039 4.340 0.001 0.000 0.288 130 L C -0.620 176.175 176.870 -0.125 0.000 1.046 130 L CA 0.149 54.920 54.840 -0.114 0.000 0.805 130 L CB 0.734 42.721 42.059 -0.120 0.000 1.193 130 L HN 0.635 nan 8.230 nan 0.000 0.426 131 I N 5.945 126.420 120.570 -0.158 0.000 2.389 131 I HA 0.468 4.638 4.170 0.001 0.000 0.288 131 I C -0.913 175.086 176.117 -0.197 0.000 0.999 131 I CA -0.804 60.416 61.300 -0.134 0.000 1.129 131 I CB 1.806 39.749 38.000 -0.094 0.000 1.288 131 I HN 0.287 nan 8.210 nan 0.000 0.444 132 V N 5.527 125.348 119.914 -0.156 0.000 2.588 132 V HA 0.373 4.493 4.120 0.001 0.000 0.304 132 V C -0.338 175.718 176.094 -0.064 0.000 1.042 132 V CA -0.904 61.304 62.300 -0.155 0.000 0.877 132 V CB 1.968 33.715 31.823 -0.126 0.000 0.996 132 V HN 0.620 nan 8.190 nan 0.000 0.425 133 N N 4.892 123.567 118.700 -0.042 0.000 2.434 133 N HA 0.606 5.346 4.740 0.001 0.000 0.272 133 N C -0.752 174.758 175.510 -0.001 0.000 1.040 133 N CA -0.197 52.843 53.050 -0.017 0.000 0.956 133 N CB 1.839 40.319 38.487 -0.012 0.000 1.108 133 N HN 0.531 nan 8.380 nan 0.000 0.481 134 L N 2.784 124.003 121.223 -0.006 0.000 2.313 134 L HA 0.621 4.962 4.340 0.001 0.000 0.268 134 L C -1.892 174.972 176.870 -0.010 0.000 1.010 134 L CA -1.922 52.911 54.840 -0.012 0.000 0.814 134 L CB 1.962 44.003 42.059 -0.029 0.000 1.304 134 L HN 0.271 nan 8.230 nan 0.000 0.441 135 P HA 0.088 nan 4.420 nan 0.000 0.286 135 P C 0.010 177.303 177.300 -0.012 0.000 1.293 135 P CA -0.222 62.870 63.100 -0.013 0.000 0.770 135 P CB 0.877 32.566 31.700 -0.017 0.000 1.206 136 G N -0.533 108.260 108.800 -0.012 0.000 2.486 136 G HA2 -0.007 3.953 3.960 0.001 0.000 0.210 136 G HA3 -0.007 3.953 3.960 0.001 0.000 0.210 136 G C 0.481 175.368 174.900 -0.020 0.000 1.168 136 G CA 0.058 45.151 45.100 -0.011 0.000 0.820 136 G HN 0.366 nan 8.290 nan 0.000 0.544 137 K N 1.282 121.666 120.400 -0.026 0.000 2.447 137 K HA 0.118 4.439 4.320 0.001 0.000 0.281 137 K C -1.649 174.935 176.600 -0.027 0.000 1.031 137 K CA -1.073 55.196 56.287 -0.031 0.000 1.019 137 K CB 1.526 34.009 32.500 -0.029 0.000 0.918 137 K HN -0.034 nan 8.250 nan 0.000 0.476 138 P HA -0.213 nan 4.420 nan 0.000 0.217 138 P C 0.620 177.909 177.300 -0.017 0.000 1.148 138 P CA 1.338 64.428 63.100 -0.017 0.000 0.828 138 P CB 0.247 31.941 31.700 -0.009 0.000 0.783 139 Q N -1.016 118.774 119.800 -0.017 0.000 2.016 139 Q HA -0.094 4.246 4.340 0.001 0.000 0.200 139 Q C 2.245 178.231 176.000 -0.022 0.000 0.978 139 Q CA 1.655 57.450 55.803 -0.013 0.000 0.833 139 Q CB -0.676 28.055 28.738 -0.012 0.000 0.895 139 Q HN 0.223 nan 8.270 nan 0.000 0.427 140 S N 0.927 116.610 115.700 -0.027 0.000 2.399 140 S HA -0.092 4.378 4.470 0.001 0.000 0.231 140 S C 1.970 176.539 174.600 -0.052 0.000 1.022 140 S CA 0.834 59.014 58.200 -0.032 0.000 0.983 140 S CB -0.194 62.990 63.200 -0.027 0.000 0.803 140 S HN 0.270 nan 8.310 nan 0.000 0.480 141 I N 1.443 121.976 120.570 -0.061 0.000 2.226 141 I HA -0.221 3.949 4.170 0.001 0.000 0.245 141 I C 2.556 178.566 176.117 -0.178 0.000 1.100 141 I CA 1.248 62.486 61.300 -0.102 0.000 1.374 141 I CB -0.266 37.682 38.000 -0.087 0.000 1.057 141 I HN 0.267 nan 8.210 nan 0.000 0.413 142 K N 0.986 121.307 120.400 -0.131 0.000 2.057 142 K HA -0.133 4.187 4.320 0.001 0.000 0.206 142 K C 2.093 178.631 176.600 -0.103 0.000 1.050 142 K CA 1.254 57.457 56.287 -0.139 0.000 0.935 142 K CB 0.077 32.587 32.500 0.016 0.000 0.715 142 K HN 0.085 nan 8.250 nan 0.000 0.439 143 V N 0.981 120.860 119.914 -0.058 0.000 2.295 143 V HA -0.333 3.787 4.120 0.001 0.000 0.246 143 V C 2.527 178.588 176.094 -0.055 0.000 1.049 143 V CA 1.772 64.050 62.300 -0.037 0.000 1.024 143 V CB -0.505 31.302 31.823 -0.026 0.000 0.648 143 V HN 0.520 nan 8.190 nan 0.000 0.447 144 C N -0.454 118.802 119.300 -0.074 0.000 2.429 144 C HA -0.101 4.359 4.460 0.001 0.000 0.277 144 C C 2.664 177.601 174.990 -0.089 0.000 1.262 144 C CA 0.846 59.825 59.018 -0.065 0.000 1.733 144 C CB -1.057 26.652 27.740 -0.052 0.000 2.010 144 C HN 0.521 nan 8.230 nan 0.000 0.483 145 L N 0.473 121.582 121.223 -0.190 0.000 2.056 145 L HA -0.143 4.197 4.340 0.001 0.000 0.207 145 L C 2.246 179.065 176.870 -0.085 0.000 1.078 145 L CA 1.419 56.102 54.840 -0.262 0.000 0.749 145 L CB -0.721 40.849 42.059 -0.816 0.000 0.901 145 L HN 0.349 nan 8.230 nan 0.000 0.433 146 D N 0.018 120.401 120.400 -0.029 0.000 2.218 146 D HA -0.134 4.507 4.640 0.001 0.000 0.204 146 D C 2.071 178.389 176.300 0.031 0.000 0.976 146 D CA 1.351 55.403 54.000 0.087 0.000 0.853 146 D CB 0.201 41.053 40.800 0.086 0.000 0.939 146 D HN 0.352 nan 8.370 nan 0.000 0.481 147 A N 0.446 123.258 122.820 -0.013 0.000 1.903 147 A HA -0.034 4.286 4.320 0.001 0.000 0.213 147 A C 2.302 179.846 177.584 -0.067 0.000 1.185 147 A CA 1.253 53.267 52.037 -0.039 0.000 0.628 147 A CB -0.247 18.722 19.000 -0.051 0.000 0.830 147 A HN 0.209 nan 8.150 nan 0.000 0.446 148 V N -3.754 116.124 119.914 -0.061 0.000 3.471 148 V HA 0.068 4.188 4.120 0.001 0.000 0.258 148 V C 2.113 178.213 176.094 0.010 0.000 1.192 148 V CA 1.448 63.688 62.300 -0.101 0.000 1.116 148 V CB -0.445 31.336 31.823 -0.070 0.000 0.792 148 V HN 0.311 nan 8.190 nan 0.000 0.459 149 M N 2.124 121.758 119.600 0.057 0.000 2.202 149 M HA 0.081 4.562 4.480 0.001 0.000 0.262 149 M C -0.499 175.853 176.300 0.086 0.000 1.063 149 M CA 1.767 57.128 55.300 0.103 0.000 1.097 149 M CB -1.534 31.167 32.600 0.169 0.000 1.382 149 M HN 0.268 nan 8.290 nan 0.000 0.413 150 P HA -0.027 nan 4.420 nan 0.000 0.222 150 P C 0.575 177.938 177.300 0.106 0.000 1.147 150 P CA 1.749 64.893 63.100 0.073 0.000 0.790 150 P CB -0.146 31.581 31.700 0.045 0.000 0.780 151 A N -1.911 120.958 122.820 0.082 0.000 2.252 151 A HA 0.134 4.454 4.320 0.001 0.000 0.213 151 A C 1.913 179.618 177.584 0.201 0.000 1.188 151 A CA 0.033 52.151 52.037 0.135 0.000 0.863 151 A CB -0.909 18.096 19.000 0.009 0.000 0.893 151 A HN 0.047 nan 8.150 nan 0.000 0.495 152 I N 0.473 121.154 120.570 0.185 0.000 2.142 152 I HA -0.148 4.023 4.170 0.001 0.000 0.240 152 I C -0.622 175.567 176.117 0.120 0.000 1.078 152 I CA 1.385 62.797 61.300 0.188 0.000 1.343 152 I CB -0.989 37.101 38.000 0.150 0.000 1.046 152 I HN 0.167 nan 8.210 nan 0.000 0.405 153 P HA -0.229 nan 4.420 nan 0.000 0.215 153 P C 1.552 178.930 177.300 0.129 0.000 1.153 153 P CA 1.487 64.611 63.100 0.040 0.000 0.853 153 P CB -0.144 31.540 31.700 -0.027 0.000 0.788 154 Y N -0.238 120.089 120.300 0.045 0.000 2.200 154 Y HA -0.212 4.338 4.550 0.000 0.000 0.290 154 Y C 2.447 178.393 175.900 0.078 0.000 1.137 154 Y CA 0.655 58.794 58.100 0.066 0.000 1.163 154 Y CB -1.261 37.254 38.460 0.091 0.000 0.988 154 Y HN 0.010 nan 8.280 nan 0.000 0.518 155 C N 0.308 119.623 119.300 0.025 0.000 2.413 155 C HA -0.185 4.275 4.460 0.001 0.000 0.276 155 C C 2.731 177.681 174.990 -0.066 0.000 1.248 155 C CA 1.416 60.398 59.018 -0.059 0.000 1.742 155 C CB -1.555 26.245 27.740 0.101 0.000 2.017 155 C HN 0.621 nan 8.230 nan 0.000 0.481 156 I N 0.767 121.332 120.570 -0.008 0.000 2.315 156 I HA -0.136 4.034 4.170 0.001 0.000 0.248 156 I C 2.180 178.294 176.117 -0.006 0.000 1.117 156 I CA 1.705 63.000 61.300 -0.008 0.000 1.404 156 I CB -0.622 37.382 38.000 0.006 0.000 1.071 156 I HN 0.350 nan 8.210 nan 0.000 0.419 157 D N 1.128 121.534 120.400 0.010 0.000 2.092 157 D HA -0.167 4.473 4.640 0.001 0.000 0.193 157 D C 2.293 178.570 176.300 -0.038 0.000 0.994 157 D CA 1.345 55.369 54.000 0.040 0.000 0.828 157 D CB -0.393 40.484 40.800 0.128 0.000 0.963 157 D HN 0.269 nan 8.370 nan 0.000 0.450 158 L N 0.770 121.897 121.223 -0.161 0.000 2.187 158 L HA -0.092 4.248 4.340 0.001 0.000 0.213 158 L C 2.157 178.977 176.870 -0.084 0.000 1.100 158 L CA 0.680 55.420 54.840 -0.166 0.000 0.765 158 L CB -0.494 41.388 42.059 -0.295 0.000 0.904 158 L HN 0.177 nan 8.230 nan 0.000 0.437 159 I N -3.697 116.835 120.570 -0.062 0.000 3.875 159 I HA 0.382 4.553 4.170 0.001 0.000 0.329 159 I C 1.150 177.256 176.117 -0.018 0.000 1.295 159 I CA 0.416 61.694 61.300 -0.037 0.000 1.129 159 I CB -0.123 37.854 38.000 -0.038 0.000 1.008 159 I HN 0.173 nan 8.210 nan 0.000 0.413 160 G N 1.331 110.126 108.800 -0.008 0.000 2.137 160 G HA2 -0.194 3.766 3.960 0.001 0.000 0.237 160 G HA3 -0.194 3.766 3.960 0.001 0.000 0.237 160 G C 0.448 175.359 174.900 0.018 0.000 1.002 160 G CA -0.099 45.005 45.100 0.008 0.000 0.702 160 G HN 0.839 nan 8.290 nan 0.000 0.515 161 G N -0.570 108.242 108.800 0.020 0.000 2.543 161 G HA2 0.807 4.768 3.960 0.001 0.000 0.290 161 G HA3 0.807 4.768 3.960 0.001 0.000 0.290 161 G C 0.682 175.616 174.900 0.057 0.000 1.310 161 G CA 0.252 45.370 45.100 0.029 0.000 1.025 161 G HN 1.531 nan 8.290 nan 0.000 0.502 162 A N -1.186 121.670 122.820 0.061 0.000 2.406 162 A HA 0.426 4.747 4.320 0.001 0.000 0.243 162 A C -0.565 177.096 177.584 0.128 0.000 1.082 162 A CA -0.269 51.825 52.037 0.095 0.000 0.786 162 A CB 0.095 19.145 19.000 0.084 0.000 1.029 162 A HN 0.719 nan 8.150 nan 0.000 0.495 163 Y N 1.175 121.496 120.300 0.035 0.000 2.393 163 Y HA 0.527 5.077 4.550 0.001 0.000 0.338 163 Y C -0.303 175.619 175.900 0.038 0.000 1.029 163 Y CA -0.139 57.983 58.100 0.036 0.000 1.239 163 Y CB 0.191 38.671 38.460 0.034 0.000 1.170 163 Y HN 0.441 nan 8.280 nan 0.000 0.515 164 I N 5.856 126.091 120.570 -0.558 0.000 2.647 164 I HA 0.317 4.488 4.170 0.001 0.000 0.295 164 I C -1.148 174.585 176.117 -0.639 0.000 1.078 164 I CA -0.846 60.181 61.300 -0.455 0.000 1.048 164 I CB 2.194 40.048 38.000 -0.242 0.000 1.239 164 I HN 0.523 nan 8.210 nan 0.000 0.421 165 D N 2.571 122.714 120.400 -0.428 0.000 2.596 165 D HA 0.617 5.257 4.640 0.001 0.000 0.234 165 D C -1.067 175.150 176.300 -0.138 0.000 1.181 165 D CA -0.050 53.780 54.000 -0.284 0.000 0.856 165 D CB 2.356 43.025 40.800 -0.218 0.000 1.498 165 D HN 0.600 nan 8.370 nan 0.000 0.446 166 T N -0.913 113.589 114.554 -0.087 0.000 2.924 166 T HA 0.410 4.761 4.350 0.001 0.000 0.291 166 T C -0.386 174.290 174.700 -0.039 0.000 1.045 166 T CA -0.970 61.090 62.100 -0.065 0.000 1.015 166 T CB 1.437 70.267 68.868 -0.063 0.000 1.103 166 T HN 0.204 nan 8.240 nan 0.000 0.496 167 D N 1.946 122.320 120.400 -0.043 0.000 2.389 167 D HA 0.157 4.798 4.640 0.001 0.000 0.263 167 D C -1.484 174.801 176.300 -0.024 0.000 1.255 167 D CA -1.820 52.163 54.000 -0.030 0.000 0.914 167 D CB 1.204 41.980 40.800 -0.039 0.000 1.116 167 D HN 0.197 nan 8.370 nan 0.000 0.502 168 P HA -0.095 nan 4.420 nan 0.000 0.221 168 P C 0.745 178.044 177.300 -0.002 0.000 1.145 168 P CA 0.707 63.806 63.100 -0.001 0.000 0.795 168 P CB 0.287 31.990 31.700 0.004 0.000 0.775 169 N N -1.083 117.612 118.700 -0.009 0.000 2.446 169 N HA -0.015 4.725 4.740 0.001 0.000 0.179 169 N C 1.272 176.773 175.510 -0.015 0.000 1.054 169 N CA 0.901 53.946 53.050 -0.009 0.000 0.905 169 N CB 0.123 38.604 38.487 -0.010 0.000 0.973 169 N HN 0.315 nan 8.380 nan 0.000 0.448 170 K N -0.298 120.086 120.400 -0.027 0.000 2.273 170 K HA 0.253 4.573 4.320 0.001 0.000 0.206 170 K C -0.039 176.545 176.600 -0.026 0.000 1.072 170 K CA 0.440 56.702 56.287 -0.041 0.000 0.953 170 K CB 1.125 33.573 32.500 -0.086 0.000 1.043 170 K HN -0.194 nan 8.250 nan 0.000 0.477 171 V N 2.610 122.508 119.914 -0.027 0.000 2.612 171 V HA 0.204 4.325 4.120 0.001 0.000 0.301 171 V C -1.430 174.671 176.094 0.011 0.000 1.059 171 V CA -0.994 61.309 62.300 0.006 0.000 0.886 171 V CB 1.798 33.630 31.823 0.015 0.000 1.007 171 V HN 0.127 nan 8.190 nan 0.000 0.426 172 K N 3.627 124.045 120.400 0.030 0.000 2.268 172 K HA 0.680 5.001 4.320 0.001 0.000 0.276 172 K C 0.094 176.734 176.600 0.066 0.000 1.080 172 K CA -0.197 56.116 56.287 0.042 0.000 0.910 172 K CB 1.583 34.117 32.500 0.056 0.000 1.163 172 K HN 0.789 nan 8.250 nan 0.000 0.465 173 A N 4.404 127.252 122.820 0.046 0.000 2.437 173 A HA 0.152 4.473 4.320 0.001 0.000 0.303 173 A C -0.556 177.071 177.584 0.072 0.000 1.324 173 A CA -0.441 51.632 52.037 0.060 0.000 0.983 173 A CB -0.406 18.600 19.000 0.010 0.000 1.142 173 A HN 0.729 nan 8.150 nan 0.000 0.541 174 F N 3.397 123.334 119.950 -0.023 0.000 2.495 174 F HA 0.420 4.947 4.527 0.001 0.000 0.365 174 F C 0.710 176.424 175.800 -0.145 0.000 1.090 174 F CA 0.606 58.566 58.000 -0.068 0.000 1.235 174 F CB 0.445 39.404 39.000 -0.067 0.000 1.119 174 F HN 0.556 nan 8.300 nan 0.000 0.562 175 R N 6.163 126.081 120.500 -0.969 0.000 2.533 175 R HA 0.331 4.672 4.340 0.001 0.000 0.288 175 R C -2.656 173.011 176.300 -1.054 0.000 1.039 175 R CA -1.907 53.662 56.100 -0.885 0.000 0.909 175 R CB 1.795 31.873 30.300 -0.369 0.000 1.195 175 R HN 0.419 nan 8.270 nan 0.000 0.438 176 P HA 0.053 nan 4.420 nan 0.000 0.268 176 P C -0.980 176.131 177.300 -0.315 0.000 1.204 176 P CA 0.076 62.868 63.100 -0.513 0.000 0.768 176 P CB 0.665 32.203 31.700 -0.271 0.000 0.842 177 K N 1.996 122.262 120.400 -0.223 0.000 2.259 177 K HA 0.338 4.659 4.320 0.001 0.000 0.249 177 K C 0.162 176.719 176.600 -0.072 0.000 0.942 177 K CA -1.025 55.181 56.287 -0.134 0.000 0.816 177 K CB 2.301 34.724 32.500 -0.129 0.000 1.155 177 K HN 0.304 nan 8.250 nan 0.000 0.428 178 K N 0.000 120.372 120.400 -0.047 0.000 2.780 178 K HA 0.000 4.320 4.320 0.001 0.000 0.191 178 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 178 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543