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 2b2u_1_A DATA FIRST_RESID 13 DATA SEQUENCE FETIERFMDC RIGRKGATGA TTTIYAVEAD GDPNAGFEXX KEPGEIQYLI DATA SEQUENCE KWKGWSHIHN TWETEETLKQ QNVRGMKKLD NYKKKDQETK RWLKNASPED DATA SEQUENCE VEYYNCQQEL TDDLHKQYQI VGRIIAHSNQ KSAAGYPDYY CKWQGLPYSE DATA SEQUENCE CSWEDGALIS KKFQACIDEY FSRKK 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 13 F HA 0.000 nan 4.527 nan 0.000 0.279 13 F C 0.000 175.810 175.800 0.017 0.000 0.967 13 F CA 0.000 58.001 58.000 0.002 0.000 1.383 13 F CB 0.000 39.009 39.000 0.014 0.000 1.145 14 E N 0.805 121.128 120.200 0.205 0.000 2.345 14 E HA 0.716 5.007 4.350 -0.099 0.000 0.259 14 E C -0.501 176.232 176.600 0.223 0.000 1.117 14 E CA 0.094 56.576 56.400 0.137 0.000 0.913 14 E CB 1.031 30.645 29.700 -0.143 0.000 1.057 14 E HN 0.452 nan 8.360 nan 0.000 0.432 15 T N 1.964 116.688 114.554 0.283 0.000 2.848 15 T HA 0.441 4.732 4.350 -0.099 0.000 0.285 15 T C -0.172 174.639 174.700 0.186 0.000 0.995 15 T CA -0.573 61.650 62.100 0.205 0.000 0.970 15 T CB 0.448 69.391 68.868 0.124 0.000 0.976 15 T HN 0.307 nan 8.240 nan 0.000 0.441 16 I N 3.199 123.758 120.570 -0.018 0.000 2.421 16 I HA 0.107 4.218 4.170 -0.099 0.000 0.291 16 I C 1.593 177.543 176.117 -0.279 0.000 1.089 16 I CA 0.141 61.242 61.300 -0.331 0.000 1.354 16 I CB 0.686 38.399 38.000 -0.478 0.000 1.413 16 I HN 0.805 nan 8.210 nan 0.000 0.513 17 E N 6.591 126.611 120.200 -0.300 0.000 2.045 17 E HA 0.135 4.425 4.350 -0.099 0.000 0.190 17 E C 0.641 177.067 176.600 -0.290 0.000 0.968 17 E CA 0.486 56.758 56.400 -0.215 0.000 0.813 17 E CB 0.639 30.250 29.700 -0.149 0.000 0.780 17 E HN 0.479 nan 8.360 nan 0.000 0.455 18 R N -0.371 119.872 120.500 -0.428 0.000 2.698 18 R HA 0.254 4.535 4.340 -0.099 0.000 0.275 18 R C -1.631 174.289 176.300 -0.633 0.000 1.001 18 R CA -0.650 55.209 56.100 -0.403 0.000 0.896 18 R CB 1.214 31.383 30.300 -0.218 0.000 1.218 18 R HN -0.012 nan 8.270 nan 0.000 0.462 19 F N 3.675 123.390 119.950 -0.392 0.000 2.375 19 F HA 0.168 4.634 4.527 -0.101 0.000 0.362 19 F C 1.490 177.031 175.800 -0.431 0.000 1.129 19 F CA -0.285 57.381 58.000 -0.556 0.000 1.154 19 F CB 0.959 39.367 39.000 -0.986 0.000 1.205 19 F HN 0.345 nan 8.300 nan 0.000 0.513 20 M N 0.357 119.795 119.600 -0.271 0.000 2.248 20 M HA 0.072 4.493 4.480 -0.099 0.000 0.265 20 M C 0.244 176.504 176.300 -0.067 0.000 1.079 20 M CA 1.064 56.238 55.300 -0.211 0.000 1.150 20 M CB -0.558 31.882 32.600 -0.266 0.000 1.366 20 M HN 0.412 nan 8.290 nan 0.000 0.433 21 D N -2.136 118.219 120.400 -0.075 0.000 2.639 21 D HA 0.323 4.904 4.640 -0.099 0.000 0.271 21 D C -1.770 174.698 176.300 0.281 0.000 1.254 21 D CA -0.461 53.613 54.000 0.123 0.000 0.810 21 D CB 2.397 43.282 40.800 0.141 0.000 1.351 21 D HN 0.129 nan 8.370 nan 0.000 0.427 22 C N 1.943 121.500 119.300 0.428 0.000 2.482 22 C HA 0.935 5.336 4.460 -0.099 0.000 0.317 22 C C -0.565 174.606 174.990 0.302 0.000 1.197 22 C CA -0.282 58.995 59.018 0.432 0.000 1.432 22 C CB 0.213 28.217 27.740 0.440 0.000 2.062 22 C HN 0.720 nan 8.230 nan 0.000 0.471 23 R N 4.457 125.046 120.500 0.150 0.000 3.015 23 R HA 0.784 5.065 4.340 -0.099 0.000 0.258 23 R C -1.826 174.372 176.300 -0.169 0.000 1.172 23 R CA -0.793 55.261 56.100 -0.076 0.000 1.003 23 R CB 1.008 31.076 30.300 -0.386 0.000 1.326 23 R HN 0.558 nan 8.270 nan 0.000 0.449 24 I N 0.587 121.035 120.570 -0.204 0.000 2.571 24 I HA 0.507 4.618 4.170 -0.099 0.000 0.286 24 I C -0.766 175.126 176.117 -0.375 0.000 1.134 24 I CA -0.619 60.571 61.300 -0.182 0.000 1.052 24 I CB 2.051 40.046 38.000 -0.009 0.000 1.237 24 I HN 0.962 nan 8.210 nan 0.000 0.435 25 G N 4.899 113.286 108.800 -0.688 0.000 2.866 25 G HA2 0.511 4.411 3.960 -0.099 0.000 0.289 25 G HA3 0.511 4.411 3.960 -0.099 0.000 0.289 25 G C -0.875 173.291 174.900 -1.224 0.000 1.396 25 G CA -0.908 43.290 45.100 -1.503 0.000 0.848 25 G HN 0.456 nan 8.290 nan 0.000 0.515 26 R N 0.386 120.148 120.500 -1.231 0.000 2.587 26 R HA -0.007 4.274 4.340 -0.099 0.000 0.268 26 R C 0.236 176.394 176.300 -0.237 0.000 0.978 26 R CA 0.606 56.476 56.100 -0.384 0.000 1.097 26 R CB 0.290 30.489 30.300 -0.168 0.000 0.917 26 R HN 0.356 nan 8.270 nan 0.000 0.414 27 K N 0.904 121.246 120.400 -0.097 0.000 2.382 27 K HA 0.023 4.284 4.320 -0.099 0.000 0.275 27 K C 1.055 177.619 176.600 -0.060 0.000 1.009 27 K CA 0.884 57.131 56.287 -0.066 0.000 0.970 27 K CB 0.747 33.235 32.500 -0.021 0.000 0.934 27 K HN 0.883 nan 8.250 nan 0.000 0.479 28 G N 1.194 109.966 108.800 -0.048 0.000 2.225 28 G HA2 -0.321 3.580 3.960 -0.099 0.000 0.254 28 G HA3 -0.321 3.580 3.960 -0.099 0.000 0.254 28 G C 0.299 175.174 174.900 -0.042 0.000 0.988 28 G CA 0.105 45.187 45.100 -0.031 0.000 0.625 28 G HN 0.745 nan 8.290 nan 0.000 0.527 29 A N 1.278 124.046 122.820 -0.087 0.000 3.037 29 A HA 0.659 4.920 4.320 -0.099 0.000 0.272 29 A C 0.839 178.393 177.584 -0.050 0.000 1.723 29 A CA 1.487 53.462 52.037 -0.104 0.000 1.413 29 A CB -0.721 18.149 19.000 -0.216 0.000 1.112 29 A HN 1.819 nan 8.150 nan 0.000 0.606 30 T N -2.688 111.875 114.554 0.016 0.000 2.792 30 T HA 0.810 5.101 4.350 -0.099 0.000 0.303 30 T C 0.278 175.024 174.700 0.077 0.000 1.310 30 T CA 0.087 62.240 62.100 0.089 0.000 1.007 30 T CB 1.154 70.073 68.868 0.086 0.000 1.335 30 T HN 2.192 nan 8.240 nan 0.000 0.504 31 G N 0.499 109.363 108.800 0.107 0.000 2.584 31 G HA2 0.245 4.146 3.960 -0.099 0.000 0.229 31 G HA3 0.245 4.146 3.960 -0.099 0.000 0.229 31 G C 1.023 175.932 174.900 0.014 0.000 1.320 31 G CA 0.605 45.740 45.100 0.058 0.000 0.891 31 G HN 1.848 nan 8.290 nan 0.000 0.573 32 A N -1.166 121.629 122.820 -0.042 0.000 1.884 32 A HA -0.041 4.220 4.320 -0.099 0.000 0.219 32 A C 2.896 180.430 177.584 -0.083 0.000 1.197 32 A CA 4.238 56.226 52.037 -0.082 0.000 0.637 32 A CB -1.667 17.289 19.000 -0.074 0.000 0.827 32 A HN 2.648 nan 8.150 nan 0.000 0.450 33 T N -2.054 112.473 114.554 -0.044 0.000 3.026 33 T HA -0.146 4.145 4.350 -0.099 0.000 0.271 33 T C 1.297 175.977 174.700 -0.032 0.000 1.149 33 T CA 2.105 64.181 62.100 -0.039 0.000 1.088 33 T CB -1.154 67.704 68.868 -0.017 0.000 0.857 33 T HN 0.774 nan 8.240 nan 0.000 0.551 34 T N -0.519 114.032 114.554 -0.005 0.000 3.105 34 T HA 0.204 4.495 4.350 -0.099 0.000 0.253 34 T C 0.797 175.521 174.700 0.041 0.000 1.047 34 T CA 0.017 62.160 62.100 0.072 0.000 0.944 34 T CB -0.524 68.480 68.868 0.225 0.000 1.016 34 T HN 0.609 nan 8.240 nan 0.000 0.544 35 T N 0.085 114.562 114.554 -0.128 0.000 2.813 35 T HA 0.415 4.706 4.350 -0.099 0.000 0.297 35 T C 1.326 175.917 174.700 -0.183 0.000 1.036 35 T CA -0.734 61.222 62.100 -0.240 0.000 1.044 35 T CB 1.082 69.544 68.868 -0.675 0.000 0.993 35 T HN 0.196 nan 8.240 nan 0.000 0.535 36 I N 1.148 121.670 120.570 -0.079 0.000 2.315 36 I HA -0.124 3.987 4.170 -0.099 0.000 0.248 36 I C 2.204 178.355 176.117 0.057 0.000 1.117 36 I CA 1.183 62.501 61.300 0.029 0.000 1.404 36 I CB -0.197 37.861 38.000 0.096 0.000 1.071 36 I HN 0.877 nan 8.210 nan 0.000 0.419 37 Y N 0.282 120.609 120.300 0.045 0.000 2.293 37 Y HA 0.073 4.565 4.550 -0.096 0.000 0.291 37 Y C 2.391 178.320 175.900 0.047 0.000 1.137 37 Y CA 0.895 59.024 58.100 0.049 0.000 1.202 37 Y CB -1.319 37.177 38.460 0.060 0.000 0.990 37 Y HN 0.074 nan 8.280 nan 0.000 0.537 38 A N 0.961 123.657 122.820 -0.207 0.000 1.897 38 A HA -0.061 4.200 4.320 -0.099 0.000 0.215 38 A C 2.315 179.880 177.584 -0.032 0.000 1.181 38 A CA 1.633 53.608 52.037 -0.103 0.000 0.620 38 A CB -1.199 17.677 19.000 -0.208 0.000 0.821 38 A HN 0.337 nan 8.150 nan 0.000 0.443 39 V N 0.294 120.183 119.914 -0.041 0.000 2.407 39 V HA -0.268 3.793 4.120 -0.099 0.000 0.248 39 V C 2.387 178.492 176.094 0.018 0.000 1.055 39 V CA 2.345 64.644 62.300 -0.002 0.000 1.049 39 V CB -0.747 31.083 31.823 0.012 0.000 0.662 39 V HN 0.646 nan 8.190 nan 0.000 0.455 40 E N -0.039 120.182 120.200 0.035 0.000 2.152 40 E HA -0.107 4.184 4.350 -0.099 0.000 0.192 40 E C 2.189 178.812 176.600 0.038 0.000 0.983 40 E CA 1.161 57.583 56.400 0.038 0.000 0.818 40 E CB -0.239 29.489 29.700 0.048 0.000 0.758 40 E HN 0.607 nan 8.360 nan 0.000 0.467 41 A N 0.719 123.571 122.820 0.052 0.000 2.072 41 A HA -0.070 4.191 4.320 -0.099 0.000 0.216 41 A C 1.180 178.787 177.584 0.037 0.000 1.156 41 A CA 0.931 53.000 52.037 0.053 0.000 0.701 41 A CB 0.368 19.416 19.000 0.079 0.000 0.816 41 A HN 0.062 nan 8.150 nan 0.000 0.458 42 D N -1.842 118.575 120.400 0.028 0.000 2.516 42 D HA 0.338 4.919 4.640 -0.099 0.000 0.241 42 D C 0.674 176.981 176.300 0.012 0.000 1.246 42 D CA 0.888 54.900 54.000 0.020 0.000 0.808 42 D CB 0.861 41.671 40.800 0.018 0.000 1.147 42 D HN 0.566 nan 8.370 nan 0.000 0.527 43 G N 1.734 110.541 108.800 0.011 0.000 2.699 43 G HA2 -0.174 3.727 3.960 -0.099 0.000 0.686 43 G HA3 -0.174 3.727 3.960 -0.099 0.000 0.686 43 G C -0.971 173.930 174.900 0.002 0.000 1.301 43 G CA -0.793 44.312 45.100 0.008 0.000 0.816 43 G HN 0.034 nan 8.290 nan 0.000 0.595 44 D N 1.321 121.721 120.400 -0.001 0.000 2.317 44 D HA 0.420 5.001 4.640 -0.099 0.000 0.252 44 D C -0.192 176.094 176.300 -0.023 0.000 1.174 44 D CA -1.744 52.249 54.000 -0.011 0.000 0.866 44 D CB 1.464 42.255 40.800 -0.015 0.000 1.127 44 D HN 0.102 nan 8.370 nan 0.000 0.467 45 P HA -0.115 nan 4.420 nan 0.000 0.225 45 P C 0.567 177.829 177.300 -0.064 0.000 1.148 45 P CA 0.641 63.718 63.100 -0.038 0.000 0.779 45 P CB 0.337 32.014 31.700 -0.037 0.000 0.780 46 N N -0.287 118.354 118.700 -0.099 0.000 2.295 46 N HA 0.199 4.880 4.740 -0.099 0.000 0.221 46 N C 1.457 176.939 175.510 -0.047 0.000 1.129 46 N CA 0.187 53.147 53.050 -0.150 0.000 0.836 46 N CB -0.532 37.783 38.487 -0.285 0.000 1.040 46 N HN -0.121 nan 8.380 nan 0.000 0.494 47 A N -0.114 122.698 122.820 -0.013 0.000 1.923 47 A HA -0.134 4.127 4.320 -0.099 0.000 0.222 47 A C 1.362 178.963 177.584 0.028 0.000 1.258 47 A CA 1.881 53.923 52.037 0.008 0.000 0.670 47 A CB -0.943 18.065 19.000 0.013 0.000 0.834 47 A HN 0.397 nan 8.150 nan 0.000 0.470 48 G N -3.015 105.819 108.800 0.057 0.000 3.948 48 G HA2 0.439 4.340 3.960 -0.099 0.000 0.300 48 G HA3 0.439 4.340 3.960 -0.099 0.000 0.300 48 G C 0.004 174.956 174.900 0.087 0.000 1.318 48 G CA 0.233 45.362 45.100 0.050 0.000 0.768 48 G HN 0.254 nan 8.290 nan 0.000 0.504 49 F N 1.822 121.737 119.950 -0.060 0.000 1.990 49 F HA 0.402 4.908 4.527 -0.035 0.000 0.293 49 F C 0.777 176.544 175.800 -0.055 0.000 1.244 49 F CA 1.488 59.448 58.000 -0.067 0.000 1.153 49 F CB 0.099 39.042 39.000 -0.095 0.000 0.975 49 F HN 0.355 nan 8.300 nan 0.000 0.492 54 E N 3.322 123.400 120.200 -0.203 0.000 3.713 54 E HA -0.126 4.165 4.350 -0.099 0.000 0.301 54 E C -2.454 174.090 176.600 -0.094 0.000 0.787 54 E CA 0.601 56.928 56.400 -0.122 0.000 1.014 54 E CB -0.048 29.665 29.700 0.022 0.000 0.949 54 E HN 0.222 nan 8.360 nan 0.000 0.546 55 P HA 0.340 nan 4.420 nan 0.000 0.288 55 P C -0.190 177.233 177.300 0.206 0.000 1.267 55 P CA -0.405 62.741 63.100 0.077 0.000 0.815 55 P CB 1.809 33.533 31.700 0.040 0.000 0.989 56 G N 1.100 110.034 108.800 0.223 0.000 3.108 56 G HA2 0.572 4.473 3.960 -0.099 0.000 0.268 56 G HA3 0.572 4.473 3.960 -0.099 0.000 0.268 56 G C -1.179 173.738 174.900 0.027 0.000 1.361 56 G CA -0.594 44.611 45.100 0.175 0.000 1.047 56 G HN 0.424 nan 8.290 nan 0.000 0.540 57 E N -1.127 119.035 120.200 -0.063 0.000 2.359 57 E HA 0.414 4.705 4.350 -0.099 0.000 0.266 57 E C -0.773 175.752 176.600 -0.124 0.000 0.920 57 E CA -0.734 55.620 56.400 -0.076 0.000 0.788 57 E CB 2.855 32.507 29.700 -0.080 0.000 1.279 57 E HN 0.219 nan 8.360 nan 0.000 0.438 58 I N 2.553 123.048 120.570 -0.125 0.000 2.337 58 I HA 0.099 4.210 4.170 -0.099 0.000 0.291 58 I C -0.250 175.675 176.117 -0.319 0.000 1.046 58 I CA 0.052 61.217 61.300 -0.224 0.000 1.324 58 I CB 0.538 38.408 38.000 -0.216 0.000 1.409 58 I HN 0.266 nan 8.210 nan 0.000 0.494 59 Q N 5.896 125.501 119.800 -0.324 0.000 2.365 59 Q HA 0.520 4.801 4.340 -0.099 0.000 0.269 59 Q C -1.654 174.314 176.000 -0.054 0.000 1.061 59 Q CA -0.799 54.911 55.803 -0.155 0.000 0.816 59 Q CB 2.648 31.371 28.738 -0.025 0.000 1.325 59 Q HN 0.403 nan 8.270 nan 0.000 0.446 60 Y N 0.672 121.185 120.300 0.354 0.000 2.377 60 Y HA 0.397 4.894 4.550 -0.087 0.000 0.339 60 Y C -0.492 175.436 175.900 0.046 0.000 1.011 60 Y CA -1.151 57.119 58.100 0.283 0.000 1.093 60 Y CB 1.112 39.726 38.460 0.257 0.000 1.201 60 Y HN 0.465 nan 8.280 nan 0.000 0.455 61 L N 6.193 127.277 121.223 -0.233 0.000 2.278 61 L HA 0.514 4.795 4.340 -0.099 0.000 0.287 61 L C -0.527 175.991 176.870 -0.588 0.000 1.072 61 L CA -0.574 53.701 54.840 -0.942 0.000 0.819 61 L CB -0.182 41.009 42.059 -1.447 0.000 1.176 61 L HN 0.586 nan 8.230 nan 0.000 0.435 62 I N 2.500 122.678 120.570 -0.654 0.000 2.433 62 I HA 0.592 4.703 4.170 -0.099 0.000 0.292 62 I C -0.682 174.872 176.117 -0.938 0.000 1.001 62 I CA -0.970 59.808 61.300 -0.871 0.000 1.119 62 I CB 1.556 38.844 38.000 -1.187 0.000 1.289 62 I HN 0.598 nan 8.210 nan 0.000 0.438 63 K N 6.645 126.580 120.400 -0.774 0.000 2.262 63 K HA 0.371 4.632 4.320 -0.099 0.000 0.282 63 K C -1.838 174.425 176.600 -0.560 0.000 1.066 63 K CA -0.074 55.867 56.287 -0.577 0.000 0.901 63 K CB 0.298 32.512 32.500 -0.477 0.000 1.089 63 K HN 0.682 nan 8.250 nan 0.000 0.476 64 W N 3.331 124.495 121.300 -0.227 0.000 2.375 64 W HA 0.368 4.969 4.660 -0.098 0.000 0.336 64 W C 0.367 176.878 176.519 -0.013 0.000 1.160 64 W CA -0.837 56.430 57.345 -0.129 0.000 1.266 64 W CB 0.660 30.033 29.460 -0.146 0.000 1.195 64 W HN 0.363 nan 8.180 nan 0.000 0.599 65 K N 1.561 122.138 120.400 0.296 0.000 2.402 65 K HA 0.240 4.501 4.320 -0.099 0.000 0.285 65 K C 0.928 177.668 176.600 0.233 0.000 1.054 65 K CA 1.078 57.477 56.287 0.186 0.000 1.001 65 K CB -0.265 32.323 32.500 0.147 0.000 0.946 65 K HN 0.853 nan 8.250 nan 0.000 0.473 66 G N 3.579 112.445 108.800 0.110 0.000 2.136 66 G HA2 -0.235 3.666 3.960 -0.099 0.000 0.242 66 G HA3 -0.235 3.666 3.960 -0.099 0.000 0.242 66 G C -0.845 173.965 174.900 -0.150 0.000 0.989 66 G CA -0.003 45.090 45.100 -0.011 0.000 0.682 66 G HN 0.624 nan 8.290 nan 0.000 0.522 67 W N 0.427 121.718 121.300 -0.015 0.000 2.819 67 W HA 0.699 5.301 4.660 -0.096 0.000 0.337 67 W C 0.530 177.046 176.519 -0.005 0.000 1.077 67 W CA -0.523 56.812 57.345 -0.016 0.000 1.226 67 W CB 1.606 31.067 29.460 0.003 0.000 1.419 67 W HN 0.166 nan 8.180 nan 0.000 0.502 68 S N 1.526 117.399 115.700 0.289 0.000 2.614 68 S HA 0.011 4.422 4.470 -0.099 0.000 0.265 68 S C 1.097 175.649 174.600 -0.080 0.000 1.303 68 S CA -0.479 57.692 58.200 -0.047 0.000 1.000 68 S CB 0.550 63.575 63.200 -0.293 0.000 0.935 68 S HN 0.520 nan 8.310 nan 0.000 0.551 69 H N 0.583 119.504 119.070 -0.249 0.000 2.460 69 H HA -0.076 4.420 4.556 -0.100 0.000 0.297 69 H C 1.817 177.048 175.328 -0.163 0.000 1.103 69 H CA 1.219 57.169 56.048 -0.164 0.000 1.292 69 H CB -0.086 29.604 29.762 -0.120 0.000 1.376 69 H HN 0.483 nan 8.280 nan 0.000 0.531 70 I N 1.034 121.459 120.570 -0.240 0.000 2.800 70 I HA -0.239 3.872 4.170 -0.099 0.000 0.266 70 I C 1.148 177.236 176.117 -0.049 0.000 1.249 70 I CA 1.172 62.352 61.300 -0.201 0.000 1.458 70 I CB -0.112 37.639 38.000 -0.415 0.000 1.093 70 I HN 0.294 nan 8.210 nan 0.000 0.466 71 H N 0.147 119.347 119.070 0.217 0.000 2.594 71 H HA 0.249 4.746 4.556 -0.099 0.000 0.279 71 H C 0.240 175.660 175.328 0.153 0.000 1.042 71 H CA -0.278 55.948 56.048 0.297 0.000 1.177 71 H CB -0.226 29.795 29.762 0.432 0.000 1.524 71 H HN 0.447 nan 8.280 nan 0.000 0.537 72 N N 1.873 120.660 118.700 0.146 0.000 2.307 72 N HA 0.054 4.735 4.740 -0.099 0.000 0.230 72 N C 0.289 175.798 175.510 -0.001 0.000 1.297 72 N CA 0.918 53.974 53.050 0.010 0.000 0.884 72 N CB 0.688 39.072 38.487 -0.171 0.000 1.115 72 N HN 0.199 nan 8.380 nan 0.000 0.436 73 T N -2.666 111.847 114.554 -0.068 0.000 2.889 73 T HA 0.313 4.604 4.350 -0.099 0.000 0.315 73 T C -1.443 173.168 174.700 -0.148 0.000 1.291 73 T CA -0.905 61.182 62.100 -0.023 0.000 1.028 73 T CB 0.554 69.532 68.868 0.183 0.000 1.235 73 T HN 0.416 nan 8.240 nan 0.000 0.491 74 W N 1.381 122.685 121.300 0.007 0.000 2.272 74 W HA 0.593 5.210 4.660 -0.070 0.000 0.318 74 W C 0.577 177.114 176.519 0.030 0.000 1.255 74 W CA -0.048 57.295 57.345 -0.004 0.000 1.200 74 W CB 0.788 30.227 29.460 -0.035 0.000 1.170 74 W HN 0.599 nan 8.180 nan 0.000 0.549 75 E N 1.265 121.636 120.200 0.284 0.000 2.343 75 E HA 0.236 4.527 4.350 -0.099 0.000 0.278 75 E C -0.683 176.081 176.600 0.274 0.000 0.910 75 E CA -0.763 55.775 56.400 0.230 0.000 0.757 75 E CB 1.936 31.746 29.700 0.184 0.000 1.218 75 E HN 0.360 nan 8.360 nan 0.000 0.435 76 T N -1.990 112.688 114.554 0.206 0.000 2.928 76 T HA 0.205 4.496 4.350 -0.099 0.000 0.284 76 T C 1.067 175.914 174.700 0.245 0.000 1.008 76 T CA -0.679 61.542 62.100 0.203 0.000 1.057 76 T CB 1.937 70.862 68.868 0.095 0.000 1.018 76 T HN 0.619 nan 8.240 nan 0.000 0.493 77 E N 0.426 120.811 120.200 0.309 0.000 2.253 77 E HA -0.300 3.991 4.350 -0.099 0.000 0.202 77 E C 1.686 178.368 176.600 0.137 0.000 1.014 77 E CA 1.816 58.352 56.400 0.226 0.000 0.823 77 E CB 0.068 29.895 29.700 0.212 0.000 0.736 77 E HN 0.880 nan 8.360 nan 0.000 0.478 78 E N -0.750 119.521 120.200 0.118 0.000 2.042 78 E HA -0.138 4.153 4.350 -0.099 0.000 0.189 78 E C 2.110 178.760 176.600 0.084 0.000 0.974 78 E CA 1.624 58.074 56.400 0.083 0.000 0.806 78 E CB -0.076 29.662 29.700 0.064 0.000 0.769 78 E HN 0.398 nan 8.360 nan 0.000 0.451 79 T N 0.298 114.909 114.554 0.096 0.000 2.699 79 T HA -0.225 4.066 4.350 -0.099 0.000 0.268 79 T C 1.905 176.673 174.700 0.112 0.000 1.036 79 T CA 1.223 63.382 62.100 0.097 0.000 1.147 79 T CB -0.455 68.480 68.868 0.112 0.000 0.862 79 T HN 0.029 nan 8.240 nan 0.000 0.446 80 L N 1.611 122.913 121.223 0.133 0.000 1.971 80 L HA -0.066 4.215 4.340 -0.099 0.000 0.215 80 L C 2.792 179.715 176.870 0.088 0.000 1.072 80 L CA 1.821 56.740 54.840 0.131 0.000 0.758 80 L CB -0.851 41.279 42.059 0.118 0.000 0.889 80 L HN 0.336 nan 8.230 nan 0.000 0.433 81 K N -0.817 119.624 120.400 0.067 0.000 2.103 81 K HA -0.198 4.062 4.320 -0.099 0.000 0.207 81 K C 1.897 178.517 176.600 0.034 0.000 1.048 81 K CA 1.344 57.653 56.287 0.037 0.000 0.930 81 K CB -0.256 32.265 32.500 0.035 0.000 0.716 81 K HN 0.541 nan 8.250 nan 0.000 0.444 82 Q N 0.376 120.206 119.800 0.049 0.000 2.226 82 Q HA -0.144 4.137 4.340 -0.099 0.000 0.204 82 Q C 1.666 177.699 176.000 0.055 0.000 0.975 82 Q CA 0.896 56.728 55.803 0.047 0.000 0.866 82 Q CB 0.033 28.801 28.738 0.049 0.000 0.915 82 Q HN 0.299 nan 8.270 nan 0.000 0.440 83 Q N 0.116 119.954 119.800 0.064 0.000 2.360 83 Q HA 0.048 4.329 4.340 -0.099 0.000 0.202 83 Q C -0.057 175.985 176.000 0.069 0.000 0.915 83 Q CA 0.067 55.917 55.803 0.078 0.000 0.943 83 Q CB 0.280 29.066 28.738 0.079 0.000 1.064 83 Q HN 0.383 nan 8.270 nan 0.000 0.511 84 N N -0.503 118.190 118.700 -0.012 0.000 2.741 84 N HA -0.169 4.512 4.740 -0.099 0.000 0.251 84 N C -0.049 175.323 175.510 -0.230 0.000 1.112 84 N CA 0.715 53.652 53.050 -0.188 0.000 0.750 84 N CB -1.309 36.950 38.487 -0.379 0.000 1.119 84 N HN 0.224 nan 8.380 nan 0.000 0.561 85 V N -1.757 118.140 119.914 -0.027 0.000 3.032 85 V HA 0.189 4.250 4.120 -0.099 0.000 0.307 85 V C 1.013 177.094 176.094 -0.022 0.000 1.097 85 V CA -0.056 62.274 62.300 0.050 0.000 1.191 85 V CB 0.892 32.850 31.823 0.225 0.000 0.964 85 V HN 0.157 nan 8.190 nan 0.000 0.494 86 R N 2.056 122.562 120.500 0.010 0.000 2.536 86 R HA 0.670 4.951 4.340 -0.099 0.000 0.279 86 R C 1.077 177.382 176.300 0.009 0.000 1.001 86 R CA 0.060 56.152 56.100 -0.014 0.000 1.027 86 R CB 1.397 31.697 30.300 0.000 0.000 1.096 86 R HN 1.397 nan 8.270 nan 0.000 0.502 87 G N 1.176 109.973 108.800 -0.004 0.000 2.184 87 G HA2 -0.210 3.691 3.960 -0.099 0.000 0.206 87 G HA3 -0.210 3.691 3.960 -0.099 0.000 0.206 87 G C 0.876 175.785 174.900 0.014 0.000 0.995 87 G CA -0.183 44.913 45.100 -0.006 0.000 0.651 87 G HN 0.422 nan 8.290 nan 0.000 0.511 88 M N 0.230 119.839 119.600 0.014 0.000 2.143 88 M HA -0.081 4.340 4.480 -0.099 0.000 0.258 88 M C 2.485 178.808 176.300 0.038 0.000 1.071 88 M CA 1.797 57.115 55.300 0.031 0.000 1.088 88 M CB -0.872 31.733 32.600 0.009 0.000 1.360 88 M HN 0.252 nan 8.290 nan 0.000 0.404 89 K N 1.063 121.478 120.400 0.025 0.000 2.107 89 K HA -0.187 4.074 4.320 -0.099 0.000 0.211 89 K C 1.818 178.444 176.600 0.043 0.000 1.049 89 K CA 1.524 57.825 56.287 0.023 0.000 0.927 89 K CB -0.358 32.153 32.500 0.020 0.000 0.714 89 K HN 0.436 nan 8.250 nan 0.000 0.452 90 K N 0.388 120.846 120.400 0.097 0.000 2.160 90 K HA -0.188 4.073 4.320 -0.099 0.000 0.206 90 K C 2.063 178.751 176.600 0.147 0.000 1.047 90 K CA 1.167 57.578 56.287 0.208 0.000 0.930 90 K CB -0.262 32.432 32.500 0.322 0.000 0.720 90 K HN 0.087 nan 8.250 nan 0.000 0.450 91 L N 1.590 122.854 121.223 0.068 0.000 2.201 91 L HA -0.143 4.138 4.340 -0.099 0.000 0.212 91 L C 1.358 178.073 176.870 -0.258 0.000 1.105 91 L CA 1.819 56.484 54.840 -0.290 0.000 0.775 91 L CB -0.218 41.766 42.059 -0.126 0.000 0.913 91 L HN 0.062 nan 8.230 nan 0.000 0.440 92 D N -0.593 119.739 120.400 -0.113 0.000 2.120 92 D HA -0.116 4.465 4.640 -0.099 0.000 0.202 92 D C 1.799 178.041 176.300 -0.096 0.000 0.972 92 D CA 1.141 55.085 54.000 -0.092 0.000 0.837 92 D CB -0.264 40.508 40.800 -0.047 0.000 0.989 92 D HN 0.470 nan 8.370 nan 0.000 0.469 93 N N 0.511 119.175 118.700 -0.060 0.000 2.058 93 N HA -0.204 4.477 4.740 -0.099 0.000 0.191 93 N C 1.982 177.448 175.510 -0.072 0.000 1.037 93 N CA 0.782 53.809 53.050 -0.038 0.000 0.848 93 N CB -0.596 37.902 38.487 0.018 0.000 1.021 93 N HN 0.206 nan 8.380 nan 0.000 0.422 94 Y N 2.307 122.448 120.300 -0.264 0.000 2.102 94 Y HA -0.237 4.252 4.550 -0.103 0.000 0.280 94 Y C 2.276 178.021 175.900 -0.259 0.000 1.178 94 Y CA 1.700 59.589 58.100 -0.352 0.000 1.146 94 Y CB -0.245 37.688 38.460 -0.878 0.000 0.968 94 Y HN -0.029 nan 8.280 nan 0.000 0.504 95 K N -0.095 120.098 120.400 -0.346 0.000 2.057 95 K HA -0.148 4.113 4.320 -0.099 0.000 0.206 95 K C 2.104 178.563 176.600 -0.234 0.000 1.050 95 K CA 1.678 57.792 56.287 -0.289 0.000 0.935 95 K CB -0.124 32.281 32.500 -0.158 0.000 0.715 95 K HN 0.259 nan 8.250 nan 0.000 0.439 96 K N 0.765 121.060 120.400 -0.175 0.000 2.148 96 K HA -0.138 4.123 4.320 -0.099 0.000 0.204 96 K C 2.070 178.579 176.600 -0.152 0.000 1.050 96 K CA 1.031 57.235 56.287 -0.137 0.000 0.942 96 K CB 0.003 32.448 32.500 -0.091 0.000 0.724 96 K HN 0.082 nan 8.250 nan 0.000 0.446 97 K N 1.145 121.444 120.400 -0.168 0.000 2.031 97 K HA -0.161 4.100 4.320 -0.099 0.000 0.205 97 K C 1.803 178.291 176.600 -0.187 0.000 1.049 97 K CA 1.567 57.772 56.287 -0.136 0.000 0.939 97 K CB -0.045 32.403 32.500 -0.086 0.000 0.717 97 K HN -0.014 nan 8.250 nan 0.000 0.438 98 D N 0.313 120.512 120.400 -0.335 0.000 2.149 98 D HA -0.183 4.398 4.640 -0.099 0.000 0.198 98 D C 1.940 178.122 176.300 -0.197 0.000 0.990 98 D CA 1.251 55.066 54.000 -0.309 0.000 0.839 98 D CB 0.221 40.743 40.800 -0.464 0.000 0.948 98 D HN 0.132 nan 8.370 nan 0.000 0.460 99 Q N 0.019 119.699 119.800 -0.200 0.000 2.046 99 Q HA -0.147 4.134 4.340 -0.099 0.000 0.200 99 Q C 2.118 177.976 176.000 -0.237 0.000 0.975 99 Q CA 1.199 56.889 55.803 -0.188 0.000 0.836 99 Q CB -0.384 28.250 28.738 -0.175 0.000 0.896 99 Q HN 0.541 nan 8.270 nan 0.000 0.428 100 E N 0.031 120.087 120.200 -0.240 0.000 2.085 100 E HA -0.165 4.125 4.350 -0.099 0.000 0.194 100 E C 1.798 178.217 176.600 -0.301 0.000 0.994 100 E CA 1.809 58.004 56.400 -0.342 0.000 0.801 100 E CB 0.080 29.674 29.700 -0.176 0.000 0.743 100 E HN 0.209 nan 8.360 nan 0.000 0.453 101 T N 1.028 115.522 114.554 -0.100 0.000 2.622 101 T HA -0.181 4.110 4.350 -0.099 0.000 0.266 101 T C 1.606 176.291 174.700 -0.025 0.000 1.047 101 T CA 1.826 63.938 62.100 0.020 0.000 1.159 101 T CB -0.196 68.700 68.868 0.047 0.000 0.863 101 T HN 0.218 nan 8.240 nan 0.000 0.422 102 K N 0.917 121.258 120.400 -0.098 0.000 1.987 102 K HA -0.175 4.086 4.320 -0.099 0.000 0.216 102 K C 2.467 179.003 176.600 -0.106 0.000 1.051 102 K CA 1.426 57.648 56.287 -0.108 0.000 0.942 102 K CB -0.414 32.016 32.500 -0.117 0.000 0.722 102 K HN 0.201 nan 8.250 nan 0.000 0.444 103 R N 0.450 120.821 120.500 -0.214 0.000 2.140 103 R HA -0.189 4.092 4.340 -0.099 0.000 0.250 103 R C 2.061 178.328 176.300 -0.056 0.000 1.150 103 R CA 2.105 58.041 56.100 -0.272 0.000 0.966 103 R CB -0.307 29.639 30.300 -0.589 0.000 0.869 103 R HN 0.437 nan 8.270 nan 0.000 0.445 104 W N -1.054 120.225 121.300 -0.036 0.000 2.678 104 W HA -0.024 4.577 4.660 -0.098 0.000 0.256 104 W C 0.502 176.998 176.519 -0.038 0.000 1.280 104 W CA -0.824 56.504 57.345 -0.029 0.000 1.345 104 W CB 0.336 29.786 29.460 -0.016 0.000 1.118 104 W HN 0.104 nan 8.180 nan 0.000 0.629 105 L N 0.373 121.697 121.223 0.167 0.000 3.141 105 L HA 0.184 4.465 4.340 -0.099 0.000 0.267 105 L C 1.534 178.402 176.870 -0.002 0.000 1.281 105 L CA 0.050 54.919 54.840 0.048 0.000 1.037 105 L CB -0.646 41.380 42.059 -0.055 0.000 1.407 105 L HN -0.143 nan 8.230 nan 0.000 0.566 106 K N 0.089 120.508 120.400 0.031 0.000 1.991 106 K HA -0.000 4.261 4.320 -0.099 0.000 0.207 106 K C 0.370 176.977 176.600 0.011 0.000 1.045 106 K CA 0.864 57.154 56.287 0.005 0.000 0.937 106 K CB 0.285 32.794 32.500 0.014 0.000 0.720 106 K HN 0.138 nan 8.250 nan 0.000 0.438 107 N N 0.018 118.739 118.700 0.035 0.000 2.706 107 N HA 0.271 4.952 4.740 -0.099 0.000 0.240 107 N C -1.920 173.605 175.510 0.025 0.000 1.039 107 N CA -0.233 52.832 53.050 0.025 0.000 0.888 107 N CB 1.516 40.019 38.487 0.026 0.000 1.128 107 N HN 0.172 nan 8.380 nan 0.000 0.512 108 A N 1.259 124.089 122.820 0.017 0.000 2.413 108 A HA 0.727 4.987 4.320 -0.099 0.000 0.307 108 A C 0.008 177.601 177.584 0.014 0.000 1.087 108 A CA -0.667 51.380 52.037 0.016 0.000 0.750 108 A CB 0.839 19.852 19.000 0.022 0.000 1.296 108 A HN 0.476 nan 8.150 nan 0.000 0.423 109 S N 1.949 117.656 115.700 0.013 0.000 2.553 109 S HA 0.113 4.524 4.470 -0.099 0.000 0.271 109 S C -1.473 173.144 174.600 0.027 0.000 1.362 109 S CA 0.143 58.352 58.200 0.015 0.000 1.010 109 S CB -0.034 63.172 63.200 0.011 0.000 0.865 109 S HN 0.687 nan 8.310 nan 0.000 0.543 110 P HA -0.080 nan 4.420 nan 0.000 0.223 110 P C 0.693 178.026 177.300 0.055 0.000 1.151 110 P CA 0.916 64.038 63.100 0.036 0.000 0.787 110 P CB 0.068 31.786 31.700 0.029 0.000 0.788 111 E N 0.621 120.851 120.200 0.050 0.000 2.031 111 E HA -0.183 4.107 4.350 -0.099 0.000 0.193 111 E C 1.841 178.499 176.600 0.096 0.000 0.994 111 E CA 1.083 57.522 56.400 0.064 0.000 0.800 111 E CB -0.741 28.981 29.700 0.037 0.000 0.752 111 E HN 0.192 nan 8.360 nan 0.000 0.447 112 D N 0.729 121.170 120.400 0.069 0.000 2.133 112 D HA -0.154 4.427 4.640 -0.099 0.000 0.195 112 D C 2.141 178.544 176.300 0.172 0.000 0.997 112 D CA 1.079 55.133 54.000 0.091 0.000 0.840 112 D CB -0.178 40.651 40.800 0.049 0.000 0.947 112 D HN 0.033 nan 8.370 nan 0.000 0.452 113 V N 0.760 120.750 119.914 0.128 0.000 2.427 113 V HA -0.207 3.853 4.120 -0.099 0.000 0.248 113 V C 2.420 178.635 176.094 0.201 0.000 1.051 113 V CA 1.549 63.938 62.300 0.148 0.000 1.048 113 V CB -0.333 31.535 31.823 0.075 0.000 0.666 113 V HN 0.084 nan 8.190 nan 0.000 0.456 114 E N -0.173 120.123 120.200 0.160 0.000 2.031 114 E HA -0.262 4.029 4.350 -0.099 0.000 0.193 114 E C 2.035 178.734 176.600 0.165 0.000 0.994 114 E CA 1.789 58.272 56.400 0.138 0.000 0.800 114 E CB -0.541 29.222 29.700 0.106 0.000 0.752 114 E HN 0.612 nan 8.360 nan 0.000 0.447 115 Y N -0.059 120.289 120.300 0.081 0.000 2.014 115 Y HA -0.384 4.107 4.550 -0.098 0.000 0.272 115 Y C 2.282 178.228 175.900 0.076 0.000 1.164 115 Y CA 2.585 60.725 58.100 0.066 0.000 1.114 115 Y CB -1.144 37.358 38.460 0.070 0.000 0.961 115 Y HN 0.301 nan 8.280 nan 0.000 0.489 116 Y N 1.318 121.741 120.300 0.206 0.000 2.096 116 Y HA -0.394 4.093 4.550 -0.105 0.000 0.278 116 Y C 2.240 178.147 175.900 0.010 0.000 1.192 116 Y CA 2.456 60.621 58.100 0.108 0.000 1.143 116 Y CB -0.811 37.724 38.460 0.125 0.000 0.963 116 Y HN 0.253 nan 8.280 nan 0.000 0.505 117 N N -0.601 118.173 118.700 0.124 0.000 2.270 117 N HA -0.146 4.535 4.740 -0.099 0.000 0.181 117 N C 1.800 177.242 175.510 -0.113 0.000 1.016 117 N CA 1.470 54.528 53.050 0.013 0.000 0.870 117 N CB -0.562 38.003 38.487 0.130 0.000 0.979 117 N HN 0.439 nan 8.380 nan 0.000 0.431 118 C N 0.755 119.978 119.300 -0.127 0.000 2.541 118 C HA 0.053 4.453 4.460 -0.099 0.000 0.282 118 C C 2.337 177.171 174.990 -0.260 0.000 1.263 118 C CA 0.120 59.038 59.018 -0.166 0.000 1.709 118 C CB -0.926 26.717 27.740 -0.162 0.000 2.097 118 C HN 0.401 nan 8.230 nan 0.000 0.480 119 Q N 0.508 120.065 119.800 -0.406 0.000 2.576 119 Q HA -0.155 4.125 4.340 -0.099 0.000 0.218 119 Q C 1.732 177.526 176.000 -0.344 0.000 0.983 119 Q CA 1.291 56.821 55.803 -0.455 0.000 0.920 119 Q CB -0.315 27.965 28.738 -0.764 0.000 0.973 119 Q HN 0.737 nan 8.270 nan 0.000 0.528 120 Q N -1.054 118.536 119.800 -0.350 0.000 2.322 120 Q HA 0.089 4.370 4.340 -0.099 0.000 0.250 120 Q C 1.251 177.111 176.000 -0.234 0.000 0.853 120 Q CA 0.307 55.904 55.803 -0.342 0.000 0.951 120 Q CB 0.564 28.962 28.738 -0.568 0.000 1.114 120 Q HN 0.263 nan 8.270 nan 0.000 0.523 121 E N -0.386 119.696 120.200 -0.198 0.000 2.230 121 E HA -0.040 4.250 4.350 -0.099 0.000 0.192 121 E C 1.480 177.984 176.600 -0.160 0.000 0.987 121 E CA 0.282 56.597 56.400 -0.141 0.000 0.841 121 E CB 0.204 29.842 29.700 -0.102 0.000 0.783 121 E HN 0.325 nan 8.360 nan 0.000 0.481 122 L N 0.576 121.690 121.223 -0.182 0.000 1.976 122 L HA -0.224 4.057 4.340 -0.099 0.000 0.209 122 L C 2.802 179.530 176.870 -0.236 0.000 1.071 122 L CA 2.051 56.784 54.840 -0.179 0.000 0.746 122 L CB -0.528 41.428 42.059 -0.173 0.000 0.890 122 L HN 0.302 nan 8.230 nan 0.000 0.432 123 T N -4.087 110.294 114.554 -0.289 0.000 2.708 123 T HA -0.220 4.071 4.350 -0.099 0.000 0.266 123 T C 1.629 175.915 174.700 -0.690 0.000 1.037 123 T CA 1.296 63.104 62.100 -0.487 0.000 1.146 123 T CB -0.558 68.077 68.868 -0.388 0.000 0.865 123 T HN 0.239 nan 8.240 nan 0.000 0.435 124 D N 1.851 122.019 120.400 -0.386 0.000 2.126 124 D HA -0.143 4.438 4.640 -0.099 0.000 0.190 124 D C 2.011 178.171 176.300 -0.232 0.000 1.001 124 D CA 1.586 55.444 54.000 -0.236 0.000 0.841 124 D CB -0.414 40.322 40.800 -0.106 0.000 0.949 124 D HN 0.447 nan 8.370 nan 0.000 0.446 125 D N 0.189 120.463 120.400 -0.210 0.000 2.144 125 D HA -0.110 4.471 4.640 -0.099 0.000 0.200 125 D C 2.193 178.359 176.300 -0.223 0.000 0.978 125 D CA 0.047 53.947 54.000 -0.166 0.000 0.833 125 D CB -0.106 40.621 40.800 -0.121 0.000 0.961 125 D HN 0.120 nan 8.370 nan 0.000 0.470 126 L N 1.353 122.390 121.223 -0.310 0.000 1.989 126 L HA -0.189 4.092 4.340 -0.099 0.000 0.211 126 L C 2.099 178.619 176.870 -0.584 0.000 1.071 126 L CA 1.915 56.550 54.840 -0.341 0.000 0.749 126 L CB -1.306 40.566 42.059 -0.313 0.000 0.890 126 L HN 0.208 nan 8.230 nan 0.000 0.431 127 H N -0.431 118.241 119.070 -0.664 0.000 2.390 127 H HA -0.209 4.287 4.556 -0.101 0.000 0.298 127 H C 2.163 177.029 175.328 -0.770 0.000 1.106 127 H CA 1.431 56.878 56.048 -1.001 0.000 1.297 127 H CB 0.136 29.622 29.762 -0.460 0.000 1.375 127 H HN 0.370 nan 8.280 nan 0.000 0.509 128 K N 0.752 120.986 120.400 -0.277 0.000 2.103 128 K HA -0.186 4.074 4.320 -0.099 0.000 0.207 128 K C 2.252 178.778 176.600 -0.123 0.000 1.048 128 K CA 1.347 57.547 56.287 -0.144 0.000 0.930 128 K CB -0.072 32.385 32.500 -0.070 0.000 0.716 128 K HN 0.457 nan 8.250 nan 0.000 0.444 129 Q N -0.010 119.687 119.800 -0.171 0.000 2.112 129 Q HA -0.205 4.076 4.340 -0.099 0.000 0.206 129 Q C 1.894 177.969 176.000 0.124 0.000 0.987 129 Q CA 1.543 57.336 55.803 -0.017 0.000 0.858 129 Q CB -0.384 28.347 28.738 -0.013 0.000 0.905 129 Q HN 0.428 nan 8.270 nan 0.000 0.420 130 Y N 1.125 121.395 120.300 -0.050 0.000 2.348 130 Y HA -0.207 4.285 4.550 -0.096 0.000 0.285 130 Y C 1.937 177.760 175.900 -0.128 0.000 1.173 130 Y CA 0.976 59.007 58.100 -0.114 0.000 1.263 130 Y CB -0.694 37.495 38.460 -0.453 0.000 0.974 130 Y HN 0.254 nan 8.280 nan 0.000 0.547 131 Q N -0.386 119.462 119.800 0.080 0.000 2.425 131 Q HA 0.083 4.364 4.340 -0.099 0.000 0.204 131 Q C 0.102 176.273 176.000 0.285 0.000 0.933 131 Q CA 0.031 55.851 55.803 0.027 0.000 0.939 131 Q CB 0.110 28.885 28.738 0.062 0.000 1.044 131 Q HN 0.483 nan 8.270 nan 0.000 0.513 132 I N -2.189 118.618 120.570 0.394 0.000 2.404 132 I HA 0.258 4.369 4.170 -0.099 0.000 0.293 132 I C -0.531 175.700 176.117 0.191 0.000 0.992 132 I CA -0.931 60.651 61.300 0.471 0.000 1.149 132 I CB 1.391 39.664 38.000 0.456 0.000 1.315 132 I HN -0.366 nan 8.210 nan 0.000 0.446 133 V N 7.894 127.473 119.914 -0.559 0.000 2.409 133 V HA 0.196 4.257 4.120 -0.099 0.000 0.270 133 V C 1.509 177.386 176.094 -0.362 0.000 1.019 133 V CA 0.988 62.799 62.300 -0.815 0.000 1.066 133 V CB 0.164 31.220 31.823 -1.278 0.000 1.021 133 V HN 1.056 nan 8.190 nan 0.000 0.476 134 G N 5.334 113.960 108.800 -0.290 0.000 2.572 134 G HA2 0.033 3.934 3.960 -0.099 0.000 0.216 134 G HA3 0.033 3.934 3.960 -0.099 0.000 0.216 134 G C 0.665 175.449 174.900 -0.194 0.000 1.133 134 G CA 0.082 45.088 45.100 -0.156 0.000 0.791 134 G HN 0.605 nan 8.290 nan 0.000 0.538 135 R N -0.265 120.035 120.500 -0.334 0.000 2.979 135 R HA 0.167 4.448 4.340 -0.099 0.000 0.245 135 R C -1.576 174.483 176.300 -0.402 0.000 1.104 135 R CA -0.798 55.134 56.100 -0.279 0.000 1.056 135 R CB 0.694 30.895 30.300 -0.165 0.000 1.265 135 R HN 0.016 nan 8.270 nan 0.000 0.470 136 I N 4.727 125.089 120.570 -0.347 0.000 2.325 136 I HA 0.298 4.409 4.170 -0.099 0.000 0.291 136 I C 0.686 176.628 176.117 -0.292 0.000 1.019 136 I CA -0.642 60.388 61.300 -0.450 0.000 1.302 136 I CB 0.489 38.137 38.000 -0.587 0.000 1.401 136 I HN 0.792 nan 8.210 nan 0.000 0.485 137 I N 2.981 123.407 120.570 -0.239 0.000 3.936 137 I HA 0.847 4.958 4.170 -0.099 0.000 0.330 137 I C 0.146 176.316 176.117 0.088 0.000 1.509 137 I CA -0.248 61.059 61.300 0.013 0.000 1.126 137 I CB 0.334 38.399 38.000 0.108 0.000 1.115 137 I HN 0.776 nan 8.210 nan 0.000 0.424 138 A N 1.450 124.214 122.820 -0.094 0.000 2.583 138 A HA 0.516 4.777 4.320 -0.099 0.000 0.300 138 A C -1.252 176.365 177.584 0.055 0.000 0.966 138 A CA -0.590 51.509 52.037 0.103 0.000 0.673 138 A CB 0.412 19.435 19.000 0.039 0.000 1.297 138 A HN 0.579 nan 8.150 nan 0.000 0.418 139 H N -0.223 118.969 119.070 0.203 0.000 2.908 139 H HA 0.884 5.381 4.556 -0.099 0.000 0.350 139 H C -0.152 175.372 175.328 0.327 0.000 1.217 139 H CA -0.173 56.013 56.048 0.230 0.000 1.168 139 H CB 1.279 31.045 29.762 0.008 0.000 1.891 139 H HN 1.332 nan 8.280 nan 0.000 0.566 140 S N -0.199 115.585 115.700 0.140 0.000 2.586 140 S HA 0.036 4.447 4.470 -0.099 0.000 0.274 140 S C 0.837 175.377 174.600 -0.101 0.000 1.281 140 S CA -0.461 57.672 58.200 -0.112 0.000 1.035 140 S CB 1.129 64.223 63.200 -0.176 0.000 0.962 140 S HN 0.798 nan 8.310 nan 0.000 0.512 141 N N 1.546 120.163 118.700 -0.138 0.000 2.446 141 N HA -0.070 4.611 4.740 -0.099 0.000 0.179 141 N C 0.311 175.804 175.510 -0.028 0.000 1.054 141 N CA 0.271 53.279 53.050 -0.071 0.000 0.905 141 N CB 0.082 38.519 38.487 -0.084 0.000 0.973 141 N HN 0.836 nan 8.380 nan 0.000 0.448 142 Q N 0.811 120.580 119.800 -0.053 0.000 2.245 142 Q HA 0.296 4.577 4.340 -0.099 0.000 0.256 142 Q C -1.259 174.741 176.000 0.000 0.000 0.942 142 Q CA -0.577 55.207 55.803 -0.032 0.000 0.896 142 Q CB 1.323 30.024 28.738 -0.062 0.000 1.272 142 Q HN -0.000 nan 8.270 nan 0.000 0.442 143 K N 1.252 121.664 120.400 0.020 0.000 2.316 143 K HA 0.313 4.574 4.320 -0.099 0.000 0.251 143 K C -0.338 176.290 176.600 0.047 0.000 0.934 143 K CA -0.641 55.674 56.287 0.047 0.000 0.802 143 K CB 1.887 34.418 32.500 0.051 0.000 1.171 143 K HN 0.840 nan 8.250 nan 0.000 0.426 144 S N 0.889 116.639 115.700 0.083 0.000 2.614 144 S HA -0.045 4.366 4.470 -0.099 0.000 0.251 144 S C 1.246 175.885 174.600 0.065 0.000 1.388 144 S CA 0.229 58.482 58.200 0.087 0.000 0.973 144 S CB 0.603 63.894 63.200 0.153 0.000 0.926 144 S HN 0.715 nan 8.310 nan 0.000 0.580 145 A N 0.556 123.412 122.820 0.060 0.000 2.066 145 A HA 0.337 4.598 4.320 -0.099 0.000 0.218 145 A C 2.270 179.881 177.584 0.045 0.000 1.157 145 A CA 1.206 53.268 52.037 0.042 0.000 0.670 145 A CB -1.407 17.615 19.000 0.038 0.000 0.804 145 A HN 1.325 nan 8.150 nan 0.000 0.453 146 A N -1.696 121.172 122.820 0.080 0.000 2.119 146 A HA 0.383 4.643 4.320 -0.099 0.000 0.216 146 A C 1.811 179.381 177.584 -0.023 0.000 1.152 146 A CA 1.397 53.480 52.037 0.078 0.000 0.708 146 A CB -0.661 18.467 19.000 0.212 0.000 0.805 146 A HN 1.785 nan 8.150 nan 0.000 0.460 147 G N -3.106 105.690 108.800 -0.006 0.000 2.148 147 G HA2 -0.218 3.683 3.960 -0.099 0.000 0.203 147 G HA3 -0.218 3.683 3.960 -0.099 0.000 0.203 147 G C -0.197 174.641 174.900 -0.104 0.000 0.993 147 G CA 0.044 45.097 45.100 -0.078 0.000 0.661 147 G HN 0.349 nan 8.290 nan 0.000 0.518 148 Y N 1.818 122.156 120.300 0.063 0.000 2.323 148 Y HA 0.553 5.044 4.550 -0.098 0.000 0.331 148 Y C -1.470 174.457 175.900 0.046 0.000 1.092 148 Y CA -2.006 56.145 58.100 0.086 0.000 1.150 148 Y CB 1.832 40.359 38.460 0.111 0.000 1.200 148 Y HN 0.051 nan 8.280 nan 0.000 0.472 149 P HA 0.235 nan 4.420 nan 0.000 0.284 149 P C -1.069 176.156 177.300 -0.125 0.000 1.287 149 P CA -0.531 62.586 63.100 0.028 0.000 0.824 149 P CB 1.802 33.548 31.700 0.076 0.000 1.180 150 D N -0.826 119.522 120.400 -0.086 0.000 2.332 150 D HA 0.396 4.977 4.640 -0.099 0.000 0.252 150 D C -0.671 175.593 176.300 -0.061 0.000 1.050 150 D CA 0.220 54.235 54.000 0.025 0.000 0.970 150 D CB 0.409 41.335 40.800 0.209 0.000 1.141 150 D HN 0.294 nan 8.370 nan 0.000 0.485 151 Y N -0.012 120.456 120.300 0.280 0.000 2.391 151 Y HA 0.222 4.713 4.550 -0.099 0.000 0.341 151 Y C -0.532 175.145 175.900 -0.373 0.000 0.965 151 Y CA -1.134 56.951 58.100 -0.024 0.000 1.067 151 Y CB 1.345 39.696 38.460 -0.182 0.000 1.199 151 Y HN 0.237 nan 8.280 nan 0.000 0.450 152 Y N 3.633 123.392 120.300 -0.902 0.000 2.531 152 Y HA 0.321 4.812 4.550 -0.098 0.000 0.347 152 Y C -0.296 175.169 175.900 -0.725 0.000 1.024 152 Y CA -0.927 56.442 58.100 -1.218 0.000 1.306 152 Y CB -0.047 37.552 38.460 -1.435 0.000 1.149 152 Y HN 0.661 nan 8.280 nan 0.000 0.527 153 C N 6.533 125.256 119.300 -0.961 0.000 2.341 153 C HA 0.442 4.843 4.460 -0.099 0.000 0.338 153 C C -0.045 174.154 174.990 -1.319 0.000 1.257 153 C CA -1.468 56.885 59.018 -1.108 0.000 1.883 153 C CB 0.807 27.712 27.740 -1.392 0.000 2.334 153 C HN 0.616 nan 8.230 nan 0.000 0.524 154 K N 2.081 121.813 120.400 -1.113 0.000 2.263 154 K HA 0.272 4.533 4.320 -0.099 0.000 0.272 154 K C -1.216 174.839 176.600 -0.909 0.000 1.033 154 K CA -0.145 55.567 56.287 -0.960 0.000 0.884 154 K CB 0.576 32.579 32.500 -0.828 0.000 1.107 154 K HN 0.812 nan 8.250 nan 0.000 0.460 155 W N 3.136 124.225 121.300 -0.351 0.000 2.316 155 W HA 0.213 4.815 4.660 -0.097 0.000 0.321 155 W C 0.969 177.401 176.519 -0.145 0.000 1.203 155 W CA -0.679 56.530 57.345 -0.226 0.000 1.214 155 W CB 0.643 30.008 29.460 -0.158 0.000 1.169 155 W HN 0.242 nan 8.180 nan 0.000 0.561 156 Q N 1.464 121.375 119.800 0.185 0.000 2.300 156 Q HA 0.135 4.416 4.340 -0.099 0.000 0.280 156 Q C 1.159 177.291 176.000 0.220 0.000 1.033 156 Q CA 1.483 57.367 55.803 0.135 0.000 0.903 156 Q CB 0.746 29.565 28.738 0.135 0.000 1.195 156 Q HN 0.967 nan 8.270 nan 0.000 0.386 157 G N 2.251 111.145 108.800 0.156 0.000 2.179 157 G HA2 -0.261 3.640 3.960 -0.099 0.000 0.260 157 G HA3 -0.261 3.640 3.960 -0.099 0.000 0.260 157 G C -0.014 174.953 174.900 0.111 0.000 0.977 157 G CA 0.173 45.398 45.100 0.208 0.000 0.641 157 G HN 0.446 nan 8.290 nan 0.000 0.533 158 L N 1.549 122.789 121.223 0.028 0.000 2.386 158 L HA 0.503 4.784 4.340 -0.099 0.000 0.271 158 L C -1.935 174.912 176.870 -0.039 0.000 0.993 158 L CA -2.519 52.281 54.840 -0.066 0.000 0.819 158 L CB 2.315 44.281 42.059 -0.155 0.000 1.294 158 L HN -0.112 nan 8.230 nan 0.000 0.414 159 P HA -0.093 nan 4.420 nan 0.000 0.266 159 P C 0.097 177.433 177.300 0.061 0.000 1.193 159 P CA 0.061 63.203 63.100 0.069 0.000 0.770 159 P CB 0.530 32.272 31.700 0.069 0.000 0.836 160 Y N 0.764 121.059 120.300 -0.008 0.000 2.538 160 Y HA -0.191 4.301 4.550 -0.098 0.000 0.287 160 Y C 2.610 178.521 175.900 0.018 0.000 1.157 160 Y CA 1.966 60.060 58.100 -0.009 0.000 1.338 160 Y CB -1.040 37.425 38.460 0.008 0.000 0.970 160 Y HN 0.395 nan 8.280 nan 0.000 0.564 161 S N -1.042 114.748 115.700 0.150 0.000 2.515 161 S HA -0.086 4.324 4.470 -0.099 0.000 0.231 161 S C 1.262 175.904 174.600 0.070 0.000 0.987 161 S CA 0.882 59.147 58.200 0.108 0.000 0.936 161 S CB -0.050 63.196 63.200 0.077 0.000 0.766 161 S HN 0.385 nan 8.310 nan 0.000 0.528 162 E N 0.387 120.608 120.200 0.035 0.000 2.481 162 E HA 0.255 4.545 4.350 -0.099 0.000 0.198 162 E C 0.546 177.162 176.600 0.026 0.000 1.027 162 E CA -0.249 56.168 56.400 0.028 0.000 0.900 162 E CB -0.500 29.208 29.700 0.014 0.000 0.993 162 E HN 0.457 nan 8.360 nan 0.000 0.482 163 C N 1.895 121.119 119.300 -0.127 0.000 2.801 163 C HA 0.319 4.720 4.460 -0.099 0.000 0.376 163 C C 1.221 175.912 174.990 -0.499 0.000 1.323 163 C CA 0.037 58.755 59.018 -0.499 0.000 2.170 163 C CB -0.111 27.142 27.740 -0.811 0.000 2.650 163 C HN 0.484 nan 8.230 nan 0.000 0.736 164 S N -0.549 114.635 115.700 -0.860 0.000 2.595 164 S HA 0.494 4.905 4.470 -0.099 0.000 0.270 164 S C -1.850 172.475 174.600 -0.459 0.000 1.145 164 S CA -0.865 57.098 58.200 -0.394 0.000 0.825 164 S CB 0.256 63.501 63.200 0.075 0.000 1.107 164 S HN 0.714 nan 8.310 nan 0.000 0.461 165 W N 1.407 122.742 121.300 0.057 0.000 2.331 165 W HA 0.619 5.219 4.660 -0.099 0.000 0.306 165 W C 0.480 177.039 176.519 0.067 0.000 1.162 165 W CA 0.051 57.456 57.345 0.101 0.000 1.232 165 W CB 0.968 30.495 29.460 0.112 0.000 1.235 165 W HN 0.559 nan 8.180 nan 0.000 0.479 166 E N 1.730 122.084 120.200 0.257 0.000 2.263 166 E HA 0.088 4.379 4.350 -0.099 0.000 0.264 166 E C -0.835 175.893 176.600 0.213 0.000 0.923 166 E CA -1.024 55.516 56.400 0.232 0.000 0.802 166 E CB 1.512 31.345 29.700 0.221 0.000 1.228 166 E HN 0.311 nan 8.360 nan 0.000 0.417 167 D N 0.453 120.946 120.400 0.155 0.000 2.488 167 D HA -0.003 4.578 4.640 -0.099 0.000 0.238 167 D C 1.210 177.579 176.300 0.115 0.000 1.138 167 D CA 0.599 54.663 54.000 0.107 0.000 0.873 167 D CB 1.019 41.855 40.800 0.059 0.000 1.183 167 D HN 0.521 nan 8.370 nan 0.000 0.458 168 G N 3.304 112.174 108.800 0.116 0.000 2.459 168 G HA2 -0.233 3.668 3.960 -0.099 0.000 0.217 168 G HA3 -0.233 3.668 3.960 -0.099 0.000 0.217 168 G C 1.438 176.242 174.900 -0.160 0.000 1.183 168 G CA 1.383 46.591 45.100 0.180 0.000 0.776 168 G HN 0.676 nan 8.290 nan 0.000 0.552 169 A N 0.689 123.205 122.820 -0.507 0.000 1.883 169 A HA -0.019 4.241 4.320 -0.099 0.000 0.217 169 A C 2.372 179.756 177.584 -0.335 0.000 1.186 169 A CA 1.681 53.210 52.037 -0.847 0.000 0.624 169 A CB -0.600 18.122 19.000 -0.462 0.000 0.822 169 A HN 0.373 nan 8.150 nan 0.000 0.444 170 L N 0.134 121.269 121.223 -0.148 0.000 1.978 170 L HA -0.209 4.071 4.340 -0.099 0.000 0.218 170 L C 2.351 179.216 176.870 -0.009 0.000 1.075 170 L CA 2.334 57.121 54.840 -0.089 0.000 0.767 170 L CB -0.947 41.031 42.059 -0.135 0.000 0.890 170 L HN 0.368 nan 8.230 nan 0.000 0.434 171 I N 0.472 121.075 120.570 0.055 0.000 2.127 171 I HA -0.270 3.840 4.170 -0.099 0.000 0.241 171 I C 2.959 179.172 176.117 0.161 0.000 1.075 171 I CA 1.719 63.126 61.300 0.179 0.000 1.334 171 I CB -1.749 36.326 38.000 0.124 0.000 1.040 171 I HN 0.433 nan 8.210 nan 0.000 0.405 172 S N 1.261 116.993 115.700 0.054 0.000 2.402 172 S HA -0.243 4.168 4.470 -0.099 0.000 0.233 172 S C 1.874 176.499 174.600 0.043 0.000 1.030 172 S CA 1.243 59.482 58.200 0.065 0.000 1.003 172 S CB -0.624 62.625 63.200 0.082 0.000 0.813 172 S HN 0.462 nan 8.310 nan 0.000 0.477 173 K N 0.957 121.361 120.400 0.008 0.000 2.209 173 K HA -0.032 4.229 4.320 -0.099 0.000 0.204 173 K C 2.195 178.768 176.600 -0.044 0.000 1.048 173 K CA 1.481 57.770 56.287 0.003 0.000 0.940 173 K CB -0.104 32.404 32.500 0.014 0.000 0.729 173 K HN 0.604 nan 8.250 nan 0.000 0.451 174 K N -1.001 119.341 120.400 -0.097 0.000 2.529 174 K HA 0.102 4.363 4.320 -0.099 0.000 0.215 174 K C -0.062 176.155 176.600 -0.638 0.000 1.286 174 K CA -0.053 56.005 56.287 -0.382 0.000 0.997 174 K CB 0.782 32.951 32.500 -0.553 0.000 1.063 174 K HN -0.086 nan 8.250 nan 0.000 0.590 175 F N 1.217 121.157 119.950 -0.017 0.000 2.814 175 F HA 0.269 4.736 4.527 -0.099 0.000 0.326 175 F C 1.189 176.949 175.800 -0.066 0.000 1.159 175 F CA -0.618 57.354 58.000 -0.048 0.000 1.234 175 F CB 0.944 39.893 39.000 -0.085 0.000 1.016 175 F HN -0.024 nan 8.300 nan 0.000 0.510 176 Q N 1.541 121.384 119.800 0.072 0.000 2.308 176 Q HA -0.177 4.104 4.340 -0.099 0.000 0.209 176 Q C 2.078 178.113 176.000 0.059 0.000 0.985 176 Q CA 1.834 57.675 55.803 0.062 0.000 0.881 176 Q CB -0.001 28.773 28.738 0.061 0.000 0.917 176 Q HN 0.502 nan 8.270 nan 0.000 0.443 177 A N -0.481 122.373 122.820 0.057 0.000 1.825 177 A HA -0.214 4.046 4.320 -0.099 0.000 0.214 177 A C 2.373 179.990 177.584 0.055 0.000 1.206 177 A CA 1.391 53.460 52.037 0.055 0.000 0.609 177 A CB -1.306 17.724 19.000 0.050 0.000 0.851 177 A HN 0.601 nan 8.150 nan 0.000 0.445 178 C N -0.280 119.048 119.300 0.047 0.000 2.385 178 C HA -0.206 4.195 4.460 -0.099 0.000 0.275 178 C C 2.567 177.535 174.990 -0.037 0.000 1.199 178 C CA 1.183 60.194 59.018 -0.012 0.000 1.782 178 C CB -1.607 26.088 27.740 -0.075 0.000 2.068 178 C HN 0.581 nan 8.230 nan 0.000 0.471 179 I N 0.767 121.294 120.570 -0.073 0.000 2.072 179 I HA -0.191 3.920 4.170 -0.099 0.000 0.235 179 I C 2.279 178.542 176.117 0.243 0.000 1.058 179 I CA 1.838 63.098 61.300 -0.067 0.000 1.320 179 I CB -0.918 37.021 38.000 -0.101 0.000 1.047 179 I HN 0.246 nan 8.210 nan 0.000 0.397 180 D N 0.988 121.503 120.400 0.192 0.000 2.170 180 D HA -0.225 4.356 4.640 -0.099 0.000 0.193 180 D C 2.005 178.417 176.300 0.187 0.000 1.004 180 D CA 1.487 55.604 54.000 0.196 0.000 0.860 180 D CB -0.293 40.568 40.800 0.102 0.000 0.931 180 D HN 0.454 nan 8.370 nan 0.000 0.448 181 E N -1.315 118.963 120.200 0.130 0.000 2.482 181 E HA -0.119 4.172 4.350 -0.099 0.000 0.196 181 E C 1.467 178.127 176.600 0.100 0.000 1.047 181 E CA 0.035 56.491 56.400 0.094 0.000 0.869 181 E CB 0.037 29.773 29.700 0.060 0.000 0.836 181 E HN 0.450 nan 8.360 nan 0.000 0.520 182 Y N -0.187 120.099 120.300 -0.023 0.000 2.231 182 Y HA -0.067 4.424 4.550 -0.098 0.000 0.294 182 Y C 1.466 177.295 175.900 -0.118 0.000 1.120 182 Y CA 1.172 59.192 58.100 -0.133 0.000 1.141 182 Y CB -0.235 38.050 38.460 -0.291 0.000 1.022 182 Y HN -0.101 nan 8.280 nan 0.000 0.523 183 F N -0.055 119.808 119.950 -0.146 0.000 2.325 183 F HA -0.082 4.385 4.527 -0.099 0.000 0.299 183 F C 2.529 178.249 175.800 -0.134 0.000 1.090 183 F CA 1.292 59.157 58.000 -0.224 0.000 1.392 183 F CB -0.503 38.461 39.000 -0.060 0.000 1.053 183 F HN -0.029 nan 8.300 nan 0.000 0.521 184 S N -0.083 115.688 115.700 0.118 0.000 2.382 184 S HA -0.132 4.279 4.470 -0.099 0.000 0.228 184 S C 1.703 176.307 174.600 0.007 0.000 1.027 184 S CA 0.808 59.043 58.200 0.060 0.000 0.991 184 S CB -0.310 62.924 63.200 0.057 0.000 0.823 184 S HN 0.300 nan 8.310 nan 0.000 0.469 185 R N 1.575 122.055 120.500 -0.034 0.000 2.362 185 R HA 0.029 4.310 4.340 -0.099 0.000 0.204 185 R C -0.306 175.950 176.300 -0.073 0.000 1.088 185 R CA 0.538 56.607 56.100 -0.053 0.000 1.121 185 R CB -0.159 30.105 30.300 -0.059 0.000 0.954 185 R HN 0.276 nan 8.270 nan 0.000 0.478 186 K N 1.596 121.959 120.400 -0.062 0.000 2.385 186 K HA 0.236 4.497 4.320 -0.099 0.000 0.229 186 K C -0.383 176.208 176.600 -0.014 0.000 1.089 186 K CA -0.382 55.876 56.287 -0.049 0.000 1.060 186 K CB 0.997 33.468 32.500 -0.049 0.000 1.698 186 K HN -0.080 nan 8.250 nan 0.000 0.469 187 K N 0.000 120.392 120.400 -0.013 0.000 2.780 187 K HA 0.000 4.261 4.320 -0.099 0.000 0.191 187 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 187 K CB 0.000 32.501 32.500 0.001 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543