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 2b9u_1_I DATA FIRST_RESID 1 DATA SEQUENCE MPFEFENLGM GIILIKPKVF PDKRGFFLEV FKSEDFTKMR IPNVIQTNMS DATA SEQUENCE FSRKGVVRGL HYQRTPKEQG KIIFVPKGRI LDVAVDVRKS SPTFGKYVKA DATA SEQUENCE ELNEENHYML WIPPGFAHGF QALEDSIVIY FITHNEYSPP HERcISYSYI DATA SEQUENCE DWPIKEVIIS DKDLQcPSLE KAEVFD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.370 55.300 0.116 0.000 0.988 1 M CB 0.000 32.765 32.600 0.275 0.000 1.302 2 P HA 0.205 nan 4.420 nan 0.000 0.253 2 P C -0.903 176.146 177.300 -0.417 0.000 1.281 2 P CA 0.635 63.554 63.100 -0.300 0.000 0.792 2 P CB -0.259 31.164 31.700 -0.462 0.000 1.193 3 F N 0.214 120.249 119.950 0.141 0.000 2.493 3 F HA 0.372 4.900 4.527 0.000 0.000 0.329 3 F C 0.779 176.682 175.800 0.173 0.000 1.126 3 F CA -1.209 56.895 58.000 0.173 0.000 0.937 3 F CB 1.627 40.758 39.000 0.219 0.000 1.146 3 F HN -0.280 nan 8.300 nan 0.000 0.442 4 E N 3.188 123.585 120.200 0.329 0.000 2.242 4 E HA 0.477 4.827 4.350 0.000 0.000 0.275 4 E C -1.116 175.643 176.600 0.264 0.000 1.002 4 E CA -0.379 56.132 56.400 0.184 0.000 0.841 4 E CB 2.207 31.957 29.700 0.084 0.000 1.109 4 E HN 0.480 nan 8.360 nan 0.000 0.394 5 F N -0.992 118.970 119.950 0.019 0.000 2.626 5 F HA 0.588 5.115 4.527 0.000 0.000 0.311 5 F C -0.656 175.104 175.800 -0.067 0.000 1.088 5 F CA -1.022 56.950 58.000 -0.046 0.000 0.949 5 F CB 1.258 40.213 39.000 -0.076 0.000 1.322 5 F HN 0.151 nan 8.300 nan 0.000 0.461 6 E N 1.032 121.281 120.200 0.082 0.000 2.210 6 E HA 0.301 4.651 4.350 0.000 0.000 0.266 6 E C -1.580 175.079 176.600 0.098 0.000 0.883 6 E CA -1.221 55.172 56.400 -0.012 0.000 0.761 6 E CB 1.740 31.396 29.700 -0.074 0.000 1.156 6 E HN 0.525 nan 8.360 nan 0.000 0.412 7 N N 2.466 121.212 118.700 0.076 0.000 2.405 7 N HA 0.094 4.834 4.740 0.000 0.000 0.260 7 N C 0.403 175.923 175.510 0.016 0.000 1.152 7 N CA 0.074 53.170 53.050 0.077 0.000 0.948 7 N CB 0.531 39.062 38.487 0.074 0.000 1.111 7 N HN 0.435 nan 8.380 nan 0.000 0.485 8 L N 1.076 122.299 121.223 0.000 0.000 2.558 8 L HA 0.304 4.644 4.340 0.000 0.000 0.225 8 L C 0.930 177.783 176.870 -0.028 0.000 1.128 8 L CA -0.118 54.709 54.840 -0.022 0.000 0.868 8 L CB -0.662 41.377 42.059 -0.033 0.000 1.006 8 L HN 0.691 nan 8.230 nan 0.000 0.454 9 G N -0.875 107.913 108.800 -0.019 0.000 2.525 9 G HA2 -0.066 3.895 3.960 0.000 0.000 0.685 9 G HA3 -0.066 3.895 3.960 0.000 0.000 0.685 9 G C 0.020 174.914 174.900 -0.010 0.000 1.285 9 G CA -0.449 44.644 45.100 -0.011 0.000 0.849 9 G HN 0.061 nan 8.290 nan 0.000 0.653 10 M N -0.409 119.210 119.600 0.032 0.000 2.856 10 M HA -0.230 4.250 4.480 0.000 0.000 0.189 10 M C 1.811 178.157 176.300 0.076 0.000 0.612 10 M CA 2.108 57.469 55.300 0.102 0.000 0.673 10 M CB -1.597 31.129 32.600 0.210 0.000 2.440 10 M HN 2.954 nan 8.290 nan 0.000 0.437 11 G N -0.289 108.523 108.800 0.020 0.000 2.176 11 G HA2 -0.236 3.725 3.960 0.000 0.000 0.253 11 G HA3 -0.236 3.725 3.960 0.000 0.000 0.253 11 G C -0.000 174.849 174.900 -0.084 0.000 0.979 11 G CA 0.131 45.240 45.100 0.015 0.000 0.641 11 G HN 0.499 nan 8.290 nan 0.000 0.530 12 I N 1.433 121.889 120.570 -0.191 0.000 2.416 12 I HA 0.430 4.600 4.170 0.000 0.000 0.288 12 I C 0.756 176.833 176.117 -0.066 0.000 1.051 12 I CA -0.488 60.659 61.300 -0.254 0.000 1.375 12 I CB 0.829 38.628 38.000 -0.335 0.000 1.407 12 I HN 0.050 nan 8.210 nan 0.000 0.516 13 I N 6.806 127.379 120.570 0.005 0.000 2.436 13 I HA 0.266 4.436 4.170 0.000 0.000 0.289 13 I C -0.465 175.657 176.117 0.008 0.000 1.010 13 I CA -0.846 60.478 61.300 0.040 0.000 1.098 13 I CB 2.279 40.279 38.000 0.000 0.000 1.266 13 I HN 0.310 nan 8.210 nan 0.000 0.434 14 L N 8.161 129.386 121.223 0.003 0.000 2.260 14 L HA 0.535 4.875 4.340 0.000 0.000 0.289 14 L C -0.690 176.164 176.870 -0.027 0.000 1.057 14 L CA 0.151 54.966 54.840 -0.041 0.000 0.811 14 L CB 0.577 42.560 42.059 -0.126 0.000 1.184 14 L HN 0.393 nan 8.230 nan 0.000 0.429 15 I N 5.149 125.713 120.570 -0.010 0.000 2.392 15 I HA 0.354 4.524 4.170 0.000 0.000 0.295 15 I C -0.175 176.031 176.117 0.149 0.000 0.985 15 I CA -0.280 61.047 61.300 0.045 0.000 1.221 15 I CB 1.219 39.173 38.000 -0.077 0.000 1.366 15 I HN 0.505 nan 8.210 nan 0.000 0.467 16 K N 6.537 127.079 120.400 0.237 0.000 2.592 16 K HA 0.404 4.724 4.320 0.000 0.000 0.212 16 K C -2.618 174.237 176.600 0.425 0.000 1.013 16 K CA -1.559 54.934 56.287 0.345 0.000 1.034 16 K CB 0.803 33.402 32.500 0.165 0.000 1.292 16 K HN 0.204 nan 8.250 nan 0.000 0.521 17 P HA 0.060 nan 4.420 nan 0.000 0.275 17 P C -0.781 176.646 177.300 0.211 0.000 1.228 17 P CA -0.469 62.872 63.100 0.401 0.000 0.786 17 P CB 0.693 32.624 31.700 0.384 0.000 0.927 18 K N 1.819 122.267 120.400 0.080 0.000 2.262 18 K HA 0.294 4.615 4.320 0.000 0.000 0.282 18 K C -0.561 175.962 176.600 -0.128 0.000 1.066 18 K CA -0.574 55.675 56.287 -0.063 0.000 0.901 18 K CB 0.427 32.849 32.500 -0.131 0.000 1.089 18 K HN 0.229 nan 8.250 nan 0.000 0.476 19 V N 4.059 123.862 119.914 -0.185 0.000 2.785 19 V HA 0.324 4.445 4.120 0.000 0.000 0.300 19 V C -0.253 175.636 176.094 -0.342 0.000 1.062 19 V CA -0.467 61.746 62.300 -0.145 0.000 1.029 19 V CB 0.549 32.280 31.823 -0.153 0.000 1.024 19 V HN 0.517 nan 8.190 nan 0.000 0.477 20 F N 4.199 124.245 119.950 0.159 0.000 2.513 20 F HA 0.475 5.003 4.527 0.001 0.000 0.358 20 F C -2.203 173.730 175.800 0.221 0.000 1.118 20 F CA -1.984 56.117 58.000 0.169 0.000 1.037 20 F CB 1.959 41.065 39.000 0.178 0.000 1.276 20 F HN 0.347 nan 8.300 nan 0.000 0.446 21 P HA 0.375 nan 4.420 nan 0.000 0.279 21 P C -1.192 176.249 177.300 0.235 0.000 1.252 21 P CA -0.149 63.122 63.100 0.285 0.000 0.811 21 P CB 2.036 33.847 31.700 0.186 0.000 1.035 22 D N -0.952 119.565 120.400 0.195 0.000 2.851 22 D HA 0.088 4.728 4.640 0.000 0.000 0.339 22 D C 0.759 177.119 176.300 0.101 0.000 1.347 22 D CA -0.723 53.355 54.000 0.130 0.000 0.888 22 D CB 0.008 40.873 40.800 0.108 0.000 1.431 22 D HN 0.286 nan 8.370 nan 0.000 0.509 23 K N -0.232 120.210 120.400 0.069 0.000 2.280 23 K HA -0.048 4.273 4.320 0.000 0.000 0.202 23 K C 1.445 178.072 176.600 0.045 0.000 1.047 23 K CA 0.959 57.277 56.287 0.051 0.000 0.942 23 K CB -0.089 32.432 32.500 0.035 0.000 0.739 23 K HN 0.256 nan 8.250 nan 0.000 0.457 24 R N 0.296 120.823 120.500 0.045 0.000 2.161 24 R HA 0.139 4.480 4.340 0.000 0.000 0.213 24 R C 1.233 177.542 176.300 0.016 0.000 1.055 24 R CA 0.673 56.788 56.100 0.026 0.000 0.996 24 R CB 0.265 30.579 30.300 0.023 0.000 0.901 24 R HN 0.518 nan 8.270 nan 0.000 0.456 25 G N 0.426 109.258 108.800 0.053 0.000 1.812 25 G HA2 -0.043 3.917 3.960 0.000 0.000 0.053 25 G HA3 -0.043 3.917 3.960 0.000 0.000 0.053 25 G C -1.178 173.834 174.900 0.186 0.000 0.844 25 G CA -0.275 44.852 45.100 0.045 0.000 1.151 25 G HN 0.222 nan 8.290 nan 0.000 0.362 26 F N -1.139 118.890 119.950 0.132 0.000 2.668 26 F HA 0.886 5.413 4.527 0.000 0.000 0.309 26 F C -1.536 174.398 175.800 0.224 0.000 1.117 26 F CA -2.173 55.931 58.000 0.174 0.000 0.951 26 F CB 1.493 40.581 39.000 0.147 0.000 1.323 26 F HN 0.639 nan 8.300 nan 0.000 0.451 27 F N 3.324 123.521 119.950 0.413 0.000 2.551 27 F HA 0.848 5.375 4.527 0.000 0.000 0.316 27 F C -1.595 174.413 175.800 0.348 0.000 1.089 27 F CA -1.185 56.991 58.000 0.293 0.000 0.915 27 F CB 1.981 41.079 39.000 0.163 0.000 1.186 27 F HN 0.787 nan 8.300 nan 0.000 0.456 28 L N 2.162 123.183 121.223 -0.336 0.000 2.472 28 L HA 0.580 4.920 4.340 0.000 0.000 0.260 28 L C -1.324 175.290 176.870 -0.426 0.000 0.963 28 L CA -0.975 53.766 54.840 -0.164 0.000 0.829 28 L CB 2.009 44.030 42.059 -0.064 0.000 1.348 28 L HN 0.671 nan 8.230 nan 0.000 0.408 29 E N 1.517 121.659 120.200 -0.096 0.000 2.166 29 E HA 0.231 4.582 4.350 0.000 0.000 0.279 29 E C 0.188 176.803 176.600 0.024 0.000 1.095 29 E CA -0.379 55.987 56.400 -0.058 0.000 0.888 29 E CB 1.455 31.154 29.700 -0.000 0.000 1.041 29 E HN 0.655 nan 8.360 nan 0.000 0.414 30 V N 5.832 125.714 119.914 -0.053 0.000 2.302 30 V HA -0.010 4.110 4.120 0.000 0.000 0.243 30 V C 0.386 176.610 176.094 0.217 0.000 1.036 30 V CA 1.473 63.744 62.300 -0.048 0.000 1.020 30 V CB -0.663 30.958 31.823 -0.337 0.000 0.657 30 V HN 0.686 nan 8.190 nan 0.000 0.453 31 F N -1.541 118.293 119.950 -0.193 0.000 2.725 31 F HA 0.698 5.226 4.527 0.000 0.000 0.309 31 F C -1.324 174.292 175.800 -0.308 0.000 1.132 31 F CA -1.984 55.830 58.000 -0.311 0.000 0.957 31 F CB 1.029 39.186 39.000 -1.405 0.000 1.286 31 F HN -0.201 nan 8.300 nan 0.000 0.440 32 K N 0.960 121.265 120.400 -0.157 0.000 2.259 32 K HA 0.500 4.821 4.320 0.000 0.000 0.252 32 K C 0.385 176.865 176.600 -0.201 0.000 0.936 32 K CA -0.397 55.743 56.287 -0.244 0.000 0.810 32 K CB 2.035 34.531 32.500 -0.007 0.000 1.143 32 K HN 0.747 nan 8.250 nan 0.000 0.427 33 S N 0.243 115.822 115.700 -0.201 0.000 2.447 33 S HA -0.164 4.307 4.470 0.000 0.000 0.233 33 S C 1.675 176.287 174.600 0.019 0.000 1.006 33 S CA 0.987 59.153 58.200 -0.057 0.000 0.957 33 S CB -0.115 63.057 63.200 -0.047 0.000 0.773 33 S HN 0.694 nan 8.310 nan 0.000 0.507 34 E N 1.850 122.057 120.200 0.012 0.000 2.347 34 E HA -0.045 4.306 4.350 0.000 0.000 0.196 34 E C 1.004 177.651 176.600 0.079 0.000 1.008 34 E CA 0.913 57.334 56.400 0.035 0.000 0.852 34 E CB -0.340 29.373 29.700 0.022 0.000 0.783 34 E HN 0.526 nan 8.360 nan 0.000 0.505 35 D N -0.783 119.702 120.400 0.142 0.000 2.201 35 D HA -0.062 4.578 4.640 0.000 0.000 0.209 35 D C 1.362 177.755 176.300 0.155 0.000 0.961 35 D CA 0.488 54.612 54.000 0.207 0.000 0.861 35 D CB -0.305 40.754 40.800 0.432 0.000 0.997 35 D HN 0.203 nan 8.370 nan 0.000 0.486 36 F N 1.856 121.702 119.950 -0.174 0.000 2.171 36 F HA -0.133 4.394 4.527 0.000 0.000 0.300 36 F C 2.514 178.128 175.800 -0.310 0.000 1.090 36 F CA 0.849 58.651 58.000 -0.330 0.000 1.293 36 F CB -1.112 37.698 39.000 -0.317 0.000 1.013 36 F HN -0.081 nan 8.300 nan 0.000 0.486 37 T N -0.096 114.459 114.554 0.000 0.000 2.699 37 T HA -0.240 4.110 4.350 0.000 0.000 0.268 37 T C 1.976 176.617 174.700 -0.099 0.000 1.036 37 T CA 1.600 63.665 62.100 -0.059 0.000 1.147 37 T CB -0.250 68.608 68.868 -0.018 0.000 0.862 37 T HN 0.253 nan 8.240 nan 0.000 0.446 38 K N 0.672 121.024 120.400 -0.080 0.000 2.209 38 K HA 0.072 4.392 4.320 0.000 0.000 0.204 38 K C 1.836 178.338 176.600 -0.163 0.000 1.048 38 K CA 1.032 57.273 56.287 -0.077 0.000 0.940 38 K CB -0.168 32.320 32.500 -0.019 0.000 0.729 38 K HN 0.395 nan 8.250 nan 0.000 0.451 39 M N 0.358 119.771 119.600 -0.313 0.000 2.505 39 M HA 0.131 4.611 4.480 0.000 0.000 0.230 39 M C -0.460 175.600 176.300 -0.400 0.000 1.153 39 M CA 0.267 55.290 55.300 -0.461 0.000 0.997 39 M CB 0.279 32.395 32.600 -0.806 0.000 1.606 39 M HN 0.038 nan 8.290 nan 0.000 0.481 40 R N 0.340 120.675 120.500 -0.275 0.000 3.651 40 R HA -0.150 4.190 4.340 0.000 0.000 0.292 40 R C -0.786 175.326 176.300 -0.315 0.000 1.161 40 R CA 0.533 56.514 56.100 -0.199 0.000 0.787 40 R CB -2.648 27.601 30.300 -0.084 0.000 1.249 40 R HN 0.416 nan 8.270 nan 0.000 0.476 41 I N 2.489 122.739 120.570 -0.533 0.000 2.301 41 I HA 0.233 4.403 4.170 0.000 0.000 0.292 41 I C -1.292 174.635 176.117 -0.318 0.000 1.046 41 I CA -2.069 58.774 61.300 -0.762 0.000 1.282 41 I CB 0.851 38.111 38.000 -1.234 0.000 1.409 41 I HN -0.119 nan 8.210 nan 0.000 0.484 42 P HA 0.130 nan 4.420 nan 0.000 0.293 42 P C -0.740 176.545 177.300 -0.025 0.000 1.304 42 P CA -0.659 62.372 63.100 -0.114 0.000 0.767 42 P CB 0.490 32.066 31.700 -0.208 0.000 1.247 43 N N -1.050 117.645 118.700 -0.009 0.000 2.412 43 N HA 0.075 4.815 4.740 0.000 0.000 0.258 43 N C -0.243 175.328 175.510 0.102 0.000 1.236 43 N CA -0.390 52.686 53.050 0.044 0.000 0.882 43 N CB 0.194 38.697 38.487 0.026 0.000 1.066 43 N HN 0.124 nan 8.380 nan 0.000 0.465 44 V N 4.313 124.321 119.914 0.157 0.000 2.479 44 V HA -0.035 4.085 4.120 0.000 0.000 0.281 44 V C 1.179 177.381 176.094 0.179 0.000 1.031 44 V CA 0.206 62.640 62.300 0.223 0.000 1.038 44 V CB 0.229 32.245 31.823 0.322 0.000 0.981 44 V HN 0.573 nan 8.190 nan 0.000 0.478 45 I N 1.887 122.564 120.570 0.178 0.000 4.181 45 I HA 0.380 4.551 4.170 0.000 0.000 0.331 45 I C 0.533 176.738 176.117 0.147 0.000 1.312 45 I CA 0.498 61.882 61.300 0.141 0.000 1.146 45 I CB -0.089 37.982 38.000 0.119 0.000 1.074 45 I HN 0.637 nan 8.210 nan 0.000 0.402 46 Q N 0.476 120.384 119.800 0.180 0.000 2.340 46 Q HA 0.611 4.951 4.340 0.000 0.000 0.276 46 Q C -1.447 174.665 176.000 0.187 0.000 1.048 46 Q CA -0.472 55.426 55.803 0.160 0.000 0.832 46 Q CB 2.264 31.087 28.738 0.142 0.000 1.373 46 Q HN 0.236 nan 8.270 nan 0.000 0.409 47 T N 3.179 117.823 114.554 0.150 0.000 2.841 47 T HA 0.556 4.906 4.350 0.000 0.000 0.285 47 T C -0.974 173.767 174.700 0.068 0.000 0.991 47 T CA -0.713 61.462 62.100 0.124 0.000 0.966 47 T CB 0.883 69.845 68.868 0.156 0.000 0.962 47 T HN 0.482 nan 8.240 nan 0.000 0.438 48 N N 2.047 120.791 118.700 0.074 0.000 2.381 48 N HA 0.722 5.463 4.740 0.000 0.000 0.294 48 N C -1.080 174.561 175.510 0.217 0.000 1.216 48 N CA -0.792 52.309 53.050 0.084 0.000 0.803 48 N CB 2.090 40.543 38.487 -0.056 0.000 1.372 48 N HN 0.596 nan 8.380 nan 0.000 0.500 49 M N 0.529 120.252 119.600 0.205 0.000 2.378 49 M HA 0.471 4.952 4.480 0.000 0.000 0.289 49 M C -1.381 175.091 176.300 0.287 0.000 1.136 49 M CA -0.404 55.038 55.300 0.236 0.000 0.917 49 M CB 1.549 34.217 32.600 0.113 0.000 1.669 49 M HN 0.683 nan 8.290 nan 0.000 0.461 50 S N 2.889 118.800 115.700 0.352 0.000 2.599 50 S HA 0.790 5.260 4.470 0.000 0.000 0.287 50 S C -1.390 173.378 174.600 0.280 0.000 1.105 50 S CA -0.707 57.688 58.200 0.325 0.000 0.899 50 S CB 2.002 65.478 63.200 0.459 0.000 1.100 50 S HN 0.643 nan 8.310 nan 0.000 0.482 51 F N 1.424 121.439 119.950 0.108 0.000 2.482 51 F HA 0.755 5.282 4.527 0.000 0.000 0.331 51 F C -0.826 175.023 175.800 0.082 0.000 1.115 51 F CA -0.519 57.522 58.000 0.069 0.000 0.955 51 F CB 1.974 40.997 39.000 0.039 0.000 1.136 51 F HN 0.648 nan 8.300 nan 0.000 0.452 52 S N 5.810 121.064 115.700 -0.743 0.000 2.707 52 S HA 0.493 4.963 4.470 0.000 0.000 0.303 52 S C -0.482 173.678 174.600 -0.732 0.000 1.132 52 S CA -0.788 57.099 58.200 -0.521 0.000 1.046 52 S CB 1.116 64.279 63.200 -0.061 0.000 1.004 52 S HN 0.667 nan 8.310 nan 0.000 0.483 53 R N 1.823 121.939 120.500 -0.640 0.000 2.623 53 R HA 0.083 4.424 4.340 0.000 0.000 0.271 53 R C 0.470 176.637 176.300 -0.222 0.000 1.043 53 R CA -0.126 55.752 56.100 -0.370 0.000 1.083 53 R CB 0.351 30.532 30.300 -0.198 0.000 0.974 53 R HN 0.518 nan 8.270 nan 0.000 0.436 54 K N 1.251 121.567 120.400 -0.140 0.000 2.530 54 K HA -0.154 4.166 4.320 0.000 0.000 0.280 54 K C 0.823 177.365 176.600 -0.097 0.000 1.004 54 K CA 1.325 57.559 56.287 -0.090 0.000 1.071 54 K CB 0.064 32.536 32.500 -0.048 0.000 0.876 54 K HN 0.787 nan 8.250 nan 0.000 0.487 55 G N 2.035 110.776 108.800 -0.098 0.000 2.225 55 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 55 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 55 G C 0.137 174.916 174.900 -0.202 0.000 0.988 55 G CA 0.057 45.086 45.100 -0.119 0.000 0.625 55 G HN 0.603 nan 8.290 nan 0.000 0.527 56 V N 0.774 120.559 119.914 -0.215 0.000 2.788 56 V HA 0.359 4.480 4.120 0.000 0.000 0.307 56 V C 0.800 176.634 176.094 -0.433 0.000 1.069 56 V CA 0.513 62.639 62.300 -0.290 0.000 1.173 56 V CB 1.614 33.284 31.823 -0.255 0.000 0.925 56 V HN 0.394 nan 8.190 nan 0.000 0.492 57 V N 6.813 126.391 119.914 -0.561 0.000 2.531 57 V HA 0.529 4.649 4.120 0.000 0.000 0.301 57 V C -0.081 175.583 176.094 -0.717 0.000 1.034 57 V CA -0.784 61.031 62.300 -0.808 0.000 0.865 57 V CB 1.952 33.196 31.823 -0.965 0.000 0.995 57 V HN 0.839 nan 8.190 nan 0.000 0.424 58 R N 2.888 122.852 120.500 -0.894 0.000 2.494 58 R HA 0.835 5.176 4.340 0.000 0.000 0.305 58 R C 0.180 176.059 176.300 -0.702 0.000 0.959 58 R CA -0.245 55.443 56.100 -0.686 0.000 0.864 58 R CB 2.090 31.991 30.300 -0.664 0.000 1.159 58 R HN 1.042 nan 8.270 nan 0.000 0.446 59 G N 1.705 110.079 108.800 -0.710 0.000 2.362 59 G HA2 0.052 4.013 3.960 0.000 0.000 0.288 59 G HA3 0.052 4.013 3.960 0.000 0.000 0.288 59 G C -1.735 172.947 174.900 -0.364 0.000 1.305 59 G CA -1.116 43.495 45.100 -0.815 0.000 0.910 59 G HN 0.337 nan 8.290 nan 0.000 0.518 60 L N 1.500 122.678 121.223 -0.075 0.000 2.262 60 L HA 0.481 4.822 4.340 0.000 0.000 0.288 60 L C 0.092 177.061 176.870 0.165 0.000 1.035 60 L CA -0.646 54.174 54.840 -0.033 0.000 0.820 60 L CB 0.872 42.998 42.059 0.111 0.000 1.204 60 L HN 0.549 nan 8.230 nan 0.000 0.424 61 H N 2.969 122.181 119.070 0.237 0.000 2.479 61 H HA 0.614 5.170 4.556 0.001 0.000 0.335 61 H C -1.095 174.481 175.328 0.413 0.000 1.142 61 H CA -0.701 55.493 56.048 0.244 0.000 1.234 61 H CB 1.741 31.596 29.762 0.156 0.000 1.503 61 H HN 0.510 nan 8.280 nan 0.000 0.510 62 Y N -1.260 119.221 120.300 0.301 0.000 2.656 62 Y HA 0.356 4.906 4.550 0.000 0.000 0.334 62 Y C -1.678 174.349 175.900 0.212 0.000 1.179 62 Y CA -1.355 56.913 58.100 0.279 0.000 1.050 62 Y CB 1.205 39.875 38.460 0.350 0.000 1.308 62 Y HN 0.502 nan 8.280 nan 0.000 0.456 63 Q N 2.214 122.181 119.800 0.277 0.000 2.331 63 Q HA 0.498 4.839 4.340 0.000 0.000 0.267 63 Q C -0.967 175.107 176.000 0.124 0.000 1.006 63 Q CA -1.219 54.652 55.803 0.115 0.000 0.818 63 Q CB 2.487 31.284 28.738 0.099 0.000 1.276 63 Q HN 0.783 nan 8.270 nan 0.000 0.450 64 R N 0.473 120.913 120.500 -0.099 0.000 2.738 64 R HA 0.255 4.595 4.340 0.000 0.000 0.268 64 R C -0.236 175.937 176.300 -0.211 0.000 1.062 64 R CA -0.458 55.378 56.100 -0.441 0.000 1.158 64 R CB -0.276 29.831 30.300 -0.322 0.000 1.046 64 R HN 0.305 nan 8.270 nan 0.000 0.493 65 T N 2.898 117.285 114.554 -0.278 0.000 2.933 65 T HA 0.046 4.396 4.350 0.000 0.000 0.306 65 T C -1.495 173.205 174.700 -0.001 0.000 1.045 65 T CA -0.629 61.440 62.100 -0.052 0.000 1.143 65 T CB 0.391 69.260 68.868 0.002 0.000 1.003 65 T HN 0.588 nan 8.240 nan 0.000 0.540 66 P HA 0.257 nan 4.420 nan 0.000 0.263 66 P C 0.119 177.356 177.300 -0.106 0.000 1.448 66 P CA -0.038 63.047 63.100 -0.024 0.000 0.983 66 P CB 0.395 32.094 31.700 -0.001 0.000 1.481 67 K N 1.044 121.306 120.400 -0.229 0.000 2.832 67 K HA 0.120 4.440 4.320 0.000 0.000 0.211 67 K C 0.684 177.264 176.600 -0.033 0.000 1.112 67 K CA -0.200 55.946 56.287 -0.236 0.000 1.108 67 K CB 0.344 32.493 32.500 -0.584 0.000 0.899 67 K HN 0.343 nan 8.250 nan 0.000 0.464 68 E N 1.092 121.331 120.200 0.065 0.000 2.436 68 E HA -0.044 4.307 4.350 0.000 0.000 0.262 68 E C -0.767 175.899 176.600 0.110 0.000 1.063 68 E CA 0.450 56.954 56.400 0.174 0.000 0.944 68 E CB 0.782 30.638 29.700 0.260 0.000 0.950 68 E HN 0.135 nan 8.360 nan 0.000 0.444 69 Q N 0.769 120.629 119.800 0.101 0.000 2.347 69 Q HA 0.556 4.897 4.340 0.000 0.000 0.271 69 Q C -0.395 175.583 176.000 -0.038 0.000 1.064 69 Q CA -0.863 54.991 55.803 0.085 0.000 0.800 69 Q CB 2.380 31.212 28.738 0.156 0.000 1.304 69 Q HN 0.757 nan 8.270 nan 0.000 0.438 70 G N 1.711 110.528 108.800 0.028 0.000 2.425 70 G HA2 0.562 4.522 3.960 0.000 0.000 0.302 70 G HA3 0.562 4.522 3.960 0.000 0.000 0.302 70 G C -0.838 174.133 174.900 0.119 0.000 1.159 70 G CA -0.354 44.716 45.100 -0.050 0.000 0.865 70 G HN 0.383 nan 8.290 nan 0.000 0.515 71 K N 0.412 120.770 120.400 -0.071 0.000 2.482 71 K HA 0.403 4.723 4.320 0.000 0.000 0.251 71 K C -1.342 175.366 176.600 0.180 0.000 0.936 71 K CA -0.634 55.717 56.287 0.107 0.000 0.791 71 K CB 2.458 34.957 32.500 -0.002 0.000 1.213 71 K HN 0.276 nan 8.250 nan 0.000 0.428 72 I N 4.053 124.824 120.570 0.334 0.000 2.339 72 I HA 0.290 4.460 4.170 0.000 0.000 0.290 72 I C -0.386 175.905 176.117 0.291 0.000 0.994 72 I CA -0.570 60.916 61.300 0.310 0.000 1.191 72 I CB 0.869 39.032 38.000 0.272 0.000 1.343 72 I HN 0.359 nan 8.210 nan 0.000 0.458 73 I N 6.406 127.070 120.570 0.158 0.000 2.412 73 I HA 0.469 4.639 4.170 0.000 0.000 0.296 73 I C -0.634 175.620 176.117 0.230 0.000 0.987 73 I CA -0.679 60.659 61.300 0.064 0.000 1.180 73 I CB 1.244 39.196 38.000 -0.079 0.000 1.340 73 I HN 0.415 nan 8.210 nan 0.000 0.455 74 F N 5.769 125.705 119.950 -0.022 0.000 2.628 74 F HA 0.561 5.089 4.527 0.001 0.000 0.309 74 F C -1.336 174.444 175.800 -0.032 0.000 1.108 74 F CA -0.828 57.219 58.000 0.079 0.000 0.971 74 F CB 1.757 40.941 39.000 0.307 0.000 1.279 74 F HN 0.028 nan 8.300 nan 0.000 0.441 75 V N 8.213 127.746 119.914 -0.634 0.000 2.276 75 V HA 0.285 4.405 4.120 0.000 0.000 0.268 75 V C -1.799 173.924 176.094 -0.617 0.000 1.032 75 V CA -1.066 60.924 62.300 -0.516 0.000 0.810 75 V CB 1.071 32.706 31.823 -0.314 0.000 1.060 75 V HN 0.686 nan 8.190 nan 0.000 0.446 76 P HA -0.067 nan 4.420 nan 0.000 0.221 76 P C 0.322 177.575 177.300 -0.078 0.000 1.150 76 P CA 0.893 63.826 63.100 -0.279 0.000 0.800 76 P CB 0.749 32.390 31.700 -0.098 0.000 0.787 77 K N -0.745 119.600 120.400 -0.091 0.000 2.535 77 K HA 0.513 4.833 4.320 0.000 0.000 0.250 77 K C -0.063 176.512 176.600 -0.043 0.000 0.948 77 K CA 0.017 56.288 56.287 -0.026 0.000 0.796 77 K CB 1.571 34.087 32.500 0.027 0.000 1.216 77 K HN 0.152 nan 8.250 nan 0.000 0.432 78 G N 2.615 111.390 108.800 -0.042 0.000 2.443 78 G HA2 -0.096 3.864 3.960 0.000 0.000 0.209 78 G HA3 -0.096 3.864 3.960 0.000 0.000 0.209 78 G C -1.461 173.392 174.900 -0.078 0.000 1.176 78 G CA -0.407 44.668 45.100 -0.041 0.000 1.074 78 G HN 0.686 nan 8.290 nan 0.000 0.577 79 R N -0.024 120.431 120.500 -0.075 0.000 2.678 79 R HA 0.533 4.873 4.340 0.000 0.000 0.267 79 R C -0.952 175.320 176.300 -0.046 0.000 1.173 79 R CA -0.280 55.780 56.100 -0.067 0.000 1.061 79 R CB 0.700 30.975 30.300 -0.042 0.000 1.262 79 R HN 1.396 nan 8.270 nan 0.000 0.427 80 I N 1.123 121.662 120.570 -0.050 0.000 2.828 80 I HA 0.550 4.720 4.170 0.000 0.000 0.302 80 I C -1.616 174.552 176.117 0.085 0.000 1.101 80 I CA -1.283 60.019 61.300 0.003 0.000 1.031 80 I CB 2.224 40.123 38.000 -0.168 0.000 1.231 80 I HN 0.507 nan 8.210 nan 0.000 0.427 81 L N 4.054 125.393 121.223 0.192 0.000 2.264 81 L HA 0.508 4.849 4.340 0.000 0.000 0.287 81 L C -0.803 176.282 176.870 0.358 0.000 1.039 81 L CA 0.420 55.408 54.840 0.247 0.000 0.829 81 L CB 0.570 42.799 42.059 0.284 0.000 1.211 81 L HN 0.667 nan 8.230 nan 0.000 0.427 82 D N 3.000 123.565 120.400 0.274 0.000 2.175 82 D HA 0.590 5.231 4.640 0.000 0.000 0.248 82 D C -1.149 175.321 176.300 0.283 0.000 1.047 82 D CA 0.010 54.208 54.000 0.329 0.000 0.883 82 D CB 1.632 42.587 40.800 0.258 0.000 1.180 82 D HN 0.294 nan 8.370 nan 0.000 0.438 83 V N 1.755 121.854 119.914 0.309 0.000 2.709 83 V HA 0.780 4.900 4.120 0.000 0.000 0.308 83 V C -0.597 175.641 176.094 0.239 0.000 1.062 83 V CA -0.905 61.520 62.300 0.208 0.000 0.901 83 V CB 1.718 33.594 31.823 0.088 0.000 1.003 83 V HN 0.722 nan 8.190 nan 0.000 0.425 84 A N 4.096 127.032 122.820 0.193 0.000 2.335 84 A HA 0.860 5.180 4.320 0.000 0.000 0.304 84 A C -1.077 176.693 177.584 0.309 0.000 1.118 84 A CA -0.524 51.630 52.037 0.194 0.000 0.757 84 A CB 1.601 20.574 19.000 -0.046 0.000 1.188 84 A HN 0.673 nan 8.150 nan 0.000 0.460 85 V N 2.811 122.914 119.914 0.316 0.000 2.384 85 V HA 0.230 4.351 4.120 0.000 0.000 0.287 85 V C -0.333 175.788 176.094 0.045 0.000 1.020 85 V CA -0.636 61.785 62.300 0.203 0.000 0.850 85 V CB 1.639 33.474 31.823 0.019 0.000 0.987 85 V HN 0.938 nan 8.190 nan 0.000 0.436 86 D N 4.007 124.336 120.400 -0.117 0.000 2.382 86 D HA 0.107 4.747 4.640 0.000 0.000 0.259 86 D C 0.549 176.533 176.300 -0.527 0.000 1.224 86 D CA 0.212 53.815 54.000 -0.662 0.000 0.894 86 D CB 1.393 41.924 40.800 -0.449 0.000 1.127 86 D HN 0.461 nan 8.370 nan 0.000 0.487 87 V N 1.838 121.443 119.914 -0.515 0.000 2.988 87 V HA 0.400 4.520 4.120 0.000 0.000 0.356 87 V C 0.336 176.473 176.094 0.071 0.000 1.380 87 V CA -0.697 61.463 62.300 -0.233 0.000 1.184 87 V CB -0.464 31.097 31.823 -0.438 0.000 1.204 87 V HN 0.239 nan 8.190 nan 0.000 0.530 88 R N 1.111 121.602 120.500 -0.014 0.000 2.196 88 R HA 0.387 4.727 4.340 0.000 0.000 0.340 88 R C 1.147 177.481 176.300 0.058 0.000 1.043 88 R CA -0.264 55.843 56.100 0.011 0.000 0.883 88 R CB 1.427 31.624 30.300 -0.171 0.000 1.078 88 R HN 0.349 nan 8.270 nan 0.000 0.462 89 K N 1.325 121.649 120.400 -0.127 0.000 2.074 89 K HA -0.196 4.125 4.320 0.000 0.000 0.209 89 K C 1.734 178.095 176.600 -0.398 0.000 1.048 89 K CA 2.184 58.129 56.287 -0.569 0.000 0.926 89 K CB 0.113 32.381 32.500 -0.387 0.000 0.713 89 K HN 0.580 nan 8.250 nan 0.000 0.444 90 S N -0.523 115.073 115.700 -0.174 0.000 2.528 90 S HA 0.022 4.493 4.470 0.000 0.000 0.219 90 S C 0.800 175.364 174.600 -0.060 0.000 0.985 90 S CA -0.038 58.096 58.200 -0.110 0.000 0.914 90 S CB 0.074 63.235 63.200 -0.066 0.000 0.776 90 S HN 0.201 nan 8.310 nan 0.000 0.526 91 S N 3.312 118.989 115.700 -0.038 0.000 2.549 91 S HA 0.204 4.674 4.470 0.000 0.000 0.286 91 S C -1.186 173.431 174.600 0.028 0.000 1.314 91 S CA -1.074 57.120 58.200 -0.010 0.000 1.062 91 S CB 0.759 63.938 63.200 -0.034 0.000 0.865 91 S HN 0.300 nan 8.310 nan 0.000 0.498 92 P HA 0.006 nan 4.420 nan 0.000 0.230 92 P C 0.782 178.110 177.300 0.046 0.000 1.158 92 P CA 0.889 64.006 63.100 0.029 0.000 0.769 92 P CB -0.353 31.356 31.700 0.016 0.000 0.807 93 T N -5.147 109.432 114.554 0.041 0.000 3.134 93 T HA 0.162 4.512 4.350 0.000 0.000 0.260 93 T C 0.266 174.982 174.700 0.026 0.000 1.027 93 T CA -0.738 61.380 62.100 0.029 0.000 0.913 93 T CB -1.113 67.767 68.868 0.020 0.000 1.046 93 T HN -0.155 nan 8.240 nan 0.000 0.553 94 F N 3.198 123.095 119.950 -0.089 0.000 2.548 94 F HA 0.315 4.843 4.527 0.001 0.000 0.403 94 F C 1.487 177.264 175.800 -0.039 0.000 1.004 94 F CA 1.283 59.222 58.000 -0.103 0.000 1.177 94 F CB -0.379 38.568 39.000 -0.089 0.000 0.974 94 F HN 0.467 nan 8.300 nan 0.000 0.541 95 G N 3.705 112.078 108.800 -0.711 0.000 2.199 95 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 95 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 95 G C 0.342 175.258 174.900 0.026 0.000 0.982 95 G CA 0.145 44.990 45.100 -0.424 0.000 0.632 95 G HN 0.614 nan 8.290 nan 0.000 0.529 96 K N 0.095 120.487 120.400 -0.013 0.000 2.098 96 K HA 0.662 4.982 4.320 0.000 0.000 0.257 96 K C -0.028 176.640 176.600 0.112 0.000 0.999 96 K CA -0.278 56.012 56.287 0.005 0.000 0.924 96 K CB 1.183 33.646 32.500 -0.061 0.000 1.028 96 K HN 0.708 nan 8.250 nan 0.000 0.466 97 Y N -3.366 116.960 120.300 0.043 0.000 2.625 97 Y HA 0.635 5.185 4.550 0.000 0.000 0.338 97 Y C -0.992 174.921 175.900 0.022 0.000 1.123 97 Y CA -1.391 56.745 58.100 0.060 0.000 1.046 97 Y CB 0.991 39.478 38.460 0.044 0.000 1.299 97 Y HN 0.099 nan 8.280 nan 0.000 0.464 98 V N 2.348 122.380 119.914 0.196 0.000 2.555 98 V HA 0.502 4.623 4.120 0.000 0.000 0.302 98 V C -0.668 175.542 176.094 0.194 0.000 1.038 98 V CA -1.096 61.265 62.300 0.101 0.000 0.887 98 V CB 1.865 33.687 31.823 -0.000 0.000 0.991 98 V HN 0.773 nan 8.190 nan 0.000 0.434 99 K N 2.725 123.225 120.400 0.167 0.000 2.259 99 K HA 0.910 5.230 4.320 0.000 0.000 0.249 99 K C -0.824 175.838 176.600 0.103 0.000 0.942 99 K CA -0.597 55.775 56.287 0.142 0.000 0.816 99 K CB 2.369 34.947 32.500 0.129 0.000 1.155 99 K HN 0.817 nan 8.250 nan 0.000 0.428 100 A N 1.880 124.769 122.820 0.115 0.000 2.488 100 A HA 0.245 4.566 4.320 0.000 0.000 0.295 100 A C -1.424 176.237 177.584 0.128 0.000 1.045 100 A CA -0.683 51.420 52.037 0.110 0.000 0.703 100 A CB 1.306 20.364 19.000 0.096 0.000 1.271 100 A HN 0.807 nan 8.150 nan 0.000 0.400 101 E N 2.436 122.710 120.200 0.124 0.000 2.180 101 E HA 0.502 4.853 4.350 0.000 0.000 0.283 101 E C -1.206 175.462 176.600 0.112 0.000 1.061 101 E CA -0.183 56.279 56.400 0.104 0.000 0.861 101 E CB 0.343 30.088 29.700 0.076 0.000 1.056 101 E HN 0.555 nan 8.360 nan 0.000 0.407 102 L N 5.436 126.699 121.223 0.065 0.000 2.313 102 L HA 0.511 4.851 4.340 0.000 0.000 0.283 102 L C -0.366 176.463 176.870 -0.069 0.000 1.013 102 L CA -0.914 53.948 54.840 0.036 0.000 0.816 102 L CB 1.183 43.270 42.059 0.047 0.000 1.236 102 L HN 0.641 nan 8.230 nan 0.000 0.419 103 N N -0.045 118.577 118.700 -0.130 0.000 3.204 103 N HA 0.170 4.911 4.740 0.000 0.000 0.285 103 N C -0.086 175.262 175.510 -0.270 0.000 1.536 103 N CA -0.976 51.966 53.050 -0.181 0.000 0.832 103 N CB 0.631 39.028 38.487 -0.150 0.000 1.645 103 N HN 0.552 nan 8.380 nan 0.000 0.586 104 E N -1.504 118.545 120.200 -0.251 0.000 2.511 104 E HA -0.098 4.252 4.350 0.000 0.000 0.196 104 E C 0.678 176.953 176.600 -0.543 0.000 1.066 104 E CA 0.499 56.725 56.400 -0.291 0.000 0.871 104 E CB 0.043 29.684 29.700 -0.097 0.000 0.863 104 E HN 0.710 nan 8.360 nan 0.000 0.520 105 E N 2.112 122.022 120.200 -0.483 0.000 2.099 105 E HA -0.130 4.220 4.350 0.000 0.000 0.191 105 E C 1.525 177.752 176.600 -0.622 0.000 0.962 105 E CA 1.164 57.273 56.400 -0.486 0.000 0.826 105 E CB -0.021 29.511 29.700 -0.279 0.000 0.788 105 E HN 0.363 nan 8.360 nan 0.000 0.461 106 N N -0.075 118.264 118.700 -0.602 0.000 2.376 106 N HA -0.150 4.590 4.740 0.000 0.000 0.177 106 N C 0.158 175.339 175.510 -0.548 0.000 1.024 106 N CA 1.156 53.753 53.050 -0.754 0.000 0.893 106 N CB -0.446 37.292 38.487 -1.248 0.000 0.980 106 N HN 0.211 nan 8.380 nan 0.000 0.439 107 H N -1.892 117.050 119.070 -0.213 0.000 2.958 107 H HA -0.179 4.377 4.556 0.001 0.000 0.274 107 H C -0.795 174.754 175.328 0.368 0.000 1.184 107 H CA 0.852 56.964 56.048 0.106 0.000 1.143 107 H CB -2.408 27.456 29.762 0.169 0.000 1.297 107 H HN 0.298 nan 8.280 nan 0.000 0.356 108 Y N 0.466 120.920 120.300 0.255 0.000 2.480 108 Y HA 0.275 4.825 4.550 0.000 0.000 0.338 108 Y C 1.498 177.584 175.900 0.310 0.000 1.220 108 Y CA 0.014 58.256 58.100 0.238 0.000 1.430 108 Y CB 0.472 39.010 38.460 0.130 0.000 1.311 108 Y HN 0.049 nan 8.280 nan 0.000 0.575 109 M N 3.449 123.308 119.600 0.432 0.000 2.528 109 M HA 0.453 4.934 4.480 0.000 0.000 0.321 109 M C -1.420 174.989 176.300 0.182 0.000 1.153 109 M CA -1.062 54.437 55.300 0.332 0.000 0.951 109 M CB 2.270 35.014 32.600 0.239 0.000 1.705 109 M HN 0.421 nan 8.290 nan 0.000 0.451 110 L N 2.807 124.116 121.223 0.144 0.000 2.325 110 L HA 0.473 4.813 4.340 0.000 0.000 0.281 110 L C -1.403 175.506 176.870 0.065 0.000 1.004 110 L CA -0.042 54.841 54.840 0.071 0.000 0.823 110 L CB 1.309 43.400 42.059 0.053 0.000 1.236 110 L HN 0.762 nan 8.230 nan 0.000 0.415 111 W N 8.164 129.354 121.300 -0.183 0.000 2.322 111 W HA 0.505 5.165 4.660 0.000 0.000 0.307 111 W C -1.499 174.889 176.519 -0.217 0.000 1.220 111 W CA -0.781 56.424 57.345 -0.233 0.000 1.210 111 W CB 1.040 30.283 29.460 -0.361 0.000 1.223 111 W HN 0.413 nan 8.180 nan 0.000 0.511 112 I N 9.787 129.839 120.570 -0.863 0.000 2.437 112 I HA 0.212 4.382 4.170 0.000 0.000 0.279 112 I C -1.896 173.417 176.117 -1.341 0.000 1.028 112 I CA -2.313 58.418 61.300 -0.949 0.000 1.142 112 I CB 1.650 39.374 38.000 -0.460 0.000 1.266 112 I HN 0.143 nan 8.210 nan 0.000 0.461 113 P HA 0.270 nan 4.420 nan 0.000 0.274 113 P C -2.590 174.497 177.300 -0.355 0.000 1.256 113 P CA -1.706 60.855 63.100 -0.898 0.000 0.795 113 P CB -0.399 31.093 31.700 -0.346 0.000 1.038 114 P HA 0.049 nan 4.420 nan 0.000 0.266 114 P C 0.983 178.052 177.300 -0.385 0.000 1.193 114 P CA 1.456 64.413 63.100 -0.238 0.000 0.770 114 P CB -0.223 31.344 31.700 -0.221 0.000 0.836 115 G N -0.058 108.163 108.800 -0.966 0.000 2.176 115 G HA2 -0.213 3.747 3.960 0.000 0.000 0.232 115 G HA3 -0.213 3.747 3.960 0.000 0.000 0.232 115 G C -0.225 174.030 174.900 -1.075 0.000 0.986 115 G CA -0.568 43.536 45.100 -1.660 0.000 0.643 115 G HN 0.384 nan 8.290 nan 0.000 0.522 116 F N 1.221 120.876 119.950 -0.493 0.000 2.492 116 F HA 0.764 5.291 4.527 0.000 0.000 0.327 116 F C 0.591 176.328 175.800 -0.104 0.000 1.079 116 F CA -0.392 57.446 58.000 -0.270 0.000 0.967 116 F CB 2.102 40.978 39.000 -0.206 0.000 1.169 116 F HN 0.273 nan 8.300 nan 0.000 0.472 117 A N 2.494 125.363 122.820 0.082 0.000 2.289 117 A HA 0.319 4.639 4.320 0.000 0.000 0.298 117 A C -0.899 176.858 177.584 0.289 0.000 1.208 117 A CA -0.338 51.827 52.037 0.214 0.000 0.845 117 A CB 0.052 19.108 19.000 0.093 0.000 1.125 117 A HN 0.862 nan 8.150 nan 0.000 0.517 118 H N 1.901 121.117 119.070 0.244 0.000 2.459 118 H HA 0.634 5.190 4.556 0.000 0.000 0.332 118 H C -0.079 175.362 175.328 0.189 0.000 1.094 118 H CA 0.178 56.359 56.048 0.221 0.000 1.224 118 H CB 1.526 31.435 29.762 0.245 0.000 1.449 118 H HN 0.823 nan 8.280 nan 0.000 0.484 119 G N 3.578 112.133 108.800 -0.407 0.000 2.684 119 G HA2 0.489 4.450 3.960 0.000 0.000 0.290 119 G HA3 0.489 4.450 3.960 0.000 0.000 0.290 119 G C -1.935 172.924 174.900 -0.067 0.000 1.425 119 G CA -0.748 44.126 45.100 -0.377 0.000 0.822 119 G HN 0.599 nan 8.290 nan 0.000 0.482 120 F N -1.729 118.112 119.950 -0.180 0.000 2.693 120 F HA 0.808 5.335 4.527 0.000 0.000 0.309 120 F C -1.073 174.470 175.800 -0.429 0.000 1.129 120 F CA -1.315 56.643 58.000 -0.070 0.000 0.948 120 F CB 2.023 41.017 39.000 -0.010 0.000 1.315 120 F HN 0.611 nan 8.300 nan 0.000 0.447 121 Q N 2.092 121.846 119.800 -0.077 0.000 2.331 121 Q HA 0.747 5.087 4.340 0.000 0.000 0.267 121 Q C -0.928 175.158 176.000 0.144 0.000 1.006 121 Q CA -1.117 54.549 55.803 -0.227 0.000 0.818 121 Q CB 2.071 30.657 28.738 -0.254 0.000 1.276 121 Q HN 1.130 nan 8.270 nan 0.000 0.450 122 A N 5.027 127.914 122.820 0.112 0.000 2.491 122 A HA 0.160 4.480 4.320 0.000 0.000 0.261 122 A C 0.446 178.037 177.584 0.011 0.000 1.101 122 A CA -0.002 52.081 52.037 0.078 0.000 0.772 122 A CB -0.038 18.970 19.000 0.013 0.000 1.043 122 A HN 0.992 nan 8.150 nan 0.000 0.501 123 L N 1.176 122.413 121.223 0.023 0.000 2.509 123 L HA 0.158 4.499 4.340 0.000 0.000 0.222 123 L C 0.608 177.477 176.870 -0.002 0.000 1.123 123 L CA 0.690 55.541 54.840 0.018 0.000 0.856 123 L CB -0.293 41.785 42.059 0.032 0.000 0.985 123 L HN 0.770 nan 8.230 nan 0.000 0.456 124 E N -1.421 118.771 120.200 -0.014 0.000 2.445 124 E HA 0.211 4.561 4.350 0.000 0.000 0.279 124 E C -1.378 175.203 176.600 -0.033 0.000 1.018 124 E CA -1.040 55.352 56.400 -0.014 0.000 0.816 124 E CB 1.169 30.866 29.700 -0.004 0.000 1.356 124 E HN -0.163 nan 8.360 nan 0.000 0.462 125 D N 1.055 121.447 120.400 -0.014 0.000 2.531 125 D HA 0.186 4.826 4.640 0.000 0.000 0.239 125 D C -0.935 175.384 176.300 0.032 0.000 1.144 125 D CA 0.917 54.905 54.000 -0.020 0.000 0.869 125 D CB 0.535 41.435 40.800 0.168 0.000 1.160 125 D HN 0.156 nan 8.370 nan 0.000 0.484 126 S N 1.311 116.984 115.700 -0.044 0.000 2.540 126 S HA 0.541 5.011 4.470 0.000 0.000 0.275 126 S C -0.249 174.392 174.600 0.070 0.000 1.123 126 S CA -0.730 57.468 58.200 -0.004 0.000 0.907 126 S CB 1.239 64.387 63.200 -0.087 0.000 1.081 126 S HN 0.256 nan 8.310 nan 0.000 0.476 127 I N 2.428 123.037 120.570 0.066 0.000 2.339 127 I HA 0.474 4.645 4.170 0.000 0.000 0.290 127 I C -0.837 175.218 176.117 -0.104 0.000 0.994 127 I CA -0.678 60.663 61.300 0.068 0.000 1.191 127 I CB 1.438 39.481 38.000 0.072 0.000 1.343 127 I HN 0.236 nan 8.210 nan 0.000 0.458 128 V N 7.601 127.427 119.914 -0.146 0.000 2.495 128 V HA 0.472 4.592 4.120 0.000 0.000 0.298 128 V C -0.054 175.851 176.094 -0.314 0.000 1.031 128 V CA -0.544 61.533 62.300 -0.373 0.000 0.871 128 V CB 2.120 33.519 31.823 -0.707 0.000 0.988 128 V HN 0.469 nan 8.190 nan 0.000 0.432 129 I N 4.923 125.310 120.570 -0.306 0.000 2.354 129 I HA 0.427 4.597 4.170 0.000 0.000 0.292 129 I C -1.221 174.674 176.117 -0.371 0.000 0.989 129 I CA -0.557 60.586 61.300 -0.262 0.000 1.188 129 I CB 1.330 39.203 38.000 -0.211 0.000 1.342 129 I HN 0.514 nan 8.210 nan 0.000 0.457 130 Y N 5.909 126.082 120.300 -0.212 0.000 2.342 130 Y HA 0.449 4.999 4.550 0.001 0.000 0.338 130 Y C -0.540 175.258 175.900 -0.169 0.000 0.965 130 Y CA -1.061 56.975 58.100 -0.106 0.000 1.159 130 Y CB 0.376 38.852 38.460 0.026 0.000 1.157 130 Y HN 0.285 nan 8.280 nan 0.000 0.486 131 F N 4.328 124.438 119.950 0.267 0.000 2.371 131 F HA 0.482 5.009 4.527 0.000 0.000 0.363 131 F C 0.004 175.945 175.800 0.235 0.000 1.122 131 F CA -0.716 57.423 58.000 0.231 0.000 1.129 131 F CB 0.428 39.531 39.000 0.171 0.000 1.173 131 F HN 0.291 nan 8.300 nan 0.000 0.489 132 I N 2.923 123.716 120.570 0.371 0.000 2.412 132 I HA 0.415 4.585 4.170 0.000 0.000 0.296 132 I C 0.300 176.609 176.117 0.321 0.000 0.987 132 I CA -0.387 61.100 61.300 0.312 0.000 1.180 132 I CB 1.865 40.005 38.000 0.233 0.000 1.340 132 I HN 0.637 nan 8.210 nan 0.000 0.455 133 T N -0.007 114.774 114.554 0.377 0.000 2.927 133 T HA 0.595 4.946 4.350 0.000 0.000 0.286 133 T C 0.350 175.332 174.700 0.471 0.000 1.040 133 T CA -0.192 62.149 62.100 0.401 0.000 1.010 133 T CB 1.653 70.831 68.868 0.516 0.000 1.177 133 T HN 0.850 nan 8.240 nan 0.000 0.546 134 H N -0.434 118.737 119.070 0.169 0.000 4.856 134 H HA -0.162 4.394 4.556 0.000 0.000 0.059 134 H C 0.051 175.440 175.328 0.100 0.000 0.596 134 H CA 2.083 58.212 56.048 0.134 0.000 0.946 134 H CB -1.418 28.434 29.762 0.150 0.000 0.453 134 H HN 0.726 nan 8.280 nan 0.000 0.801 135 N N 1.590 120.435 118.700 0.241 0.000 2.242 135 N HA 0.239 4.979 4.740 0.000 0.000 0.292 135 N C -0.746 174.841 175.510 0.128 0.000 1.125 135 N CA -0.556 52.574 53.050 0.134 0.000 0.783 135 N CB 2.539 41.070 38.487 0.073 0.000 1.558 135 N HN 0.349 nan 8.380 nan 0.000 0.472 136 E N 0.224 120.485 120.200 0.102 0.000 2.376 136 E HA 0.016 4.367 4.350 0.000 0.000 0.254 136 E C -0.354 176.328 176.600 0.135 0.000 1.213 136 E CA -0.347 56.129 56.400 0.126 0.000 0.945 136 E CB 0.714 30.483 29.700 0.114 0.000 1.057 136 E HN 0.416 nan 8.360 nan 0.000 0.479 137 Y N 1.126 121.444 120.300 0.031 0.000 2.895 137 Y HA -0.092 4.459 4.550 0.001 0.000 0.334 137 Y C -0.186 175.724 175.900 0.017 0.000 1.261 137 Y CA 0.467 58.575 58.100 0.014 0.000 1.560 137 Y CB 0.362 38.823 38.460 0.001 0.000 1.253 137 Y HN 0.212 nan 8.280 nan 0.000 0.582 138 S N 8.331 123.778 115.700 -0.421 0.000 2.496 138 S HA 0.363 4.834 4.470 0.000 0.000 0.221 138 S C -1.868 172.498 174.600 -0.389 0.000 1.260 138 S CA -1.299 56.676 58.200 -0.375 0.000 1.181 138 S CB 0.805 63.953 63.200 -0.086 0.000 1.136 138 S HN 0.563 nan 8.310 nan 0.000 0.467 139 P HA -0.145 nan 4.420 nan 0.000 0.217 139 P C -1.475 175.713 177.300 -0.186 0.000 1.162 139 P CA 1.626 64.520 63.100 -0.343 0.000 0.901 139 P CB -0.720 30.816 31.700 -0.274 0.000 0.793 140 P HA -0.143 nan 4.420 nan 0.000 0.228 140 P C 0.758 177.883 177.300 -0.292 0.000 1.151 140 P CA 1.639 64.618 63.100 -0.201 0.000 0.770 140 P CB -0.424 31.150 31.700 -0.210 0.000 0.786 141 H N -1.212 117.766 119.070 -0.152 0.000 2.622 141 H HA 0.197 4.754 4.556 0.000 0.000 0.269 141 H C 0.437 175.664 175.328 -0.168 0.000 0.977 141 H CA -0.175 55.789 56.048 -0.140 0.000 1.179 141 H CB 0.089 29.784 29.762 -0.111 0.000 1.458 141 H HN 0.207 nan 8.280 nan 0.000 0.531 142 E N 2.161 122.307 120.200 -0.089 0.000 2.351 142 E HA 0.115 4.465 4.350 0.000 0.000 0.266 142 E C 0.045 176.501 176.600 -0.240 0.000 1.031 142 E CA 0.048 56.356 56.400 -0.153 0.000 0.911 142 E CB 0.822 30.443 29.700 -0.132 0.000 0.986 142 E HN 0.171 nan 8.360 nan 0.000 0.446 143 R N 1.420 121.662 120.500 -0.431 0.000 2.912 143 R HA 0.622 4.962 4.340 0.000 0.000 0.262 143 R C -0.489 175.486 176.300 -0.541 0.000 1.057 143 R CA -0.669 55.109 56.100 -0.536 0.000 0.981 143 R CB 1.484 31.323 30.300 -0.770 0.000 1.201 143 R HN 0.789 nan 8.270 nan 0.000 0.484 144 c N -1.239 117.256 118.600 -0.175 0.000 3.288 144 c HA 0.751 5.321 4.570 0.000 0.000 0.318 144 c C -0.621 173.636 174.090 0.278 0.000 1.356 144 c CA -0.971 55.459 56.329 0.168 0.000 1.359 144 c CB 0.782 43.459 42.510 0.279 0.000 1.688 144 c HN 0.752 nan 8.230 nan 0.000 0.467 145 I N 1.683 122.427 120.570 0.291 0.000 2.509 145 I HA 0.466 4.636 4.170 0.000 0.000 0.293 145 I C 0.616 176.821 176.117 0.146 0.000 1.020 145 I CA 0.045 61.444 61.300 0.167 0.000 1.088 145 I CB 2.066 40.100 38.000 0.057 0.000 1.267 145 I HN 0.912 nan 8.210 nan 0.000 0.430 146 S N 4.048 119.823 115.700 0.125 0.000 2.573 146 S HA -0.118 4.352 4.470 0.000 0.000 0.297 146 S C 1.208 175.910 174.600 0.171 0.000 1.280 146 S CA 0.226 58.522 58.200 0.159 0.000 1.061 146 S CB 0.209 63.448 63.200 0.066 0.000 0.812 146 S HN 0.545 nan 8.310 nan 0.000 0.500 147 Y N 3.603 123.988 120.300 0.141 0.000 2.315 147 Y HA -0.045 4.505 4.550 0.000 0.000 0.288 147 Y C 2.175 178.298 175.900 0.372 0.000 1.154 147 Y CA 1.286 59.552 58.100 0.277 0.000 1.229 147 Y CB -1.412 37.133 38.460 0.141 0.000 0.980 147 Y HN 0.663 nan 8.280 nan 0.000 0.540 148 S N -1.311 113.898 115.700 -0.818 0.000 2.555 148 S HA -0.206 4.264 4.470 0.000 0.000 0.230 148 S C 1.716 176.161 174.600 -0.257 0.000 0.978 148 S CA 0.420 58.215 58.200 -0.674 0.000 0.934 148 S CB -1.248 61.508 63.200 -0.740 0.000 0.766 148 S HN 0.605 nan 8.310 nan 0.000 0.533 149 Y N 1.935 122.085 120.300 -0.250 0.000 2.315 149 Y HA 0.110 4.661 4.550 0.001 0.000 0.288 149 Y C 0.511 176.212 175.900 -0.332 0.000 1.154 149 Y CA 0.689 58.656 58.100 -0.222 0.000 1.229 149 Y CB 0.014 38.374 38.460 -0.166 0.000 0.980 149 Y HN 0.218 nan 8.280 nan 0.000 0.540 150 I N 1.166 121.488 120.570 -0.413 0.000 2.460 150 I HA 0.138 4.308 4.170 0.000 0.000 0.298 150 I C -0.592 175.034 176.117 -0.819 0.000 0.989 150 I CA -1.061 59.744 61.300 -0.824 0.000 1.173 150 I CB 1.261 38.544 38.000 -1.194 0.000 1.338 150 I HN -0.024 nan 8.210 nan 0.000 0.456 151 D N 5.336 125.314 120.400 -0.703 0.000 2.313 151 D HA 0.195 4.836 4.640 0.000 0.000 0.239 151 D C -0.784 175.253 176.300 -0.438 0.000 1.142 151 D CA 0.034 53.780 54.000 -0.423 0.000 0.847 151 D CB 0.875 41.526 40.800 -0.248 0.000 1.082 151 D HN 0.290 nan 8.370 nan 0.000 0.480 152 W N 2.478 123.750 121.300 -0.047 0.000 2.512 152 W HA 0.269 4.929 4.660 0.000 0.000 0.335 152 W C -0.980 175.534 176.519 -0.009 0.000 1.088 152 W CA -1.613 55.720 57.345 -0.019 0.000 1.236 152 W CB 0.819 30.284 29.460 0.009 0.000 1.307 152 W HN 0.287 nan 8.180 nan 0.000 0.567 153 P HA 0.039 nan 4.420 nan 0.000 0.237 153 P C -0.086 177.283 177.300 0.115 0.000 1.178 153 P CA 1.127 64.309 63.100 0.137 0.000 0.766 153 P CB 0.723 32.495 31.700 0.120 0.000 0.876 154 I N 0.717 121.369 120.570 0.136 0.000 2.418 154 I HA 0.168 4.339 4.170 0.000 0.000 0.287 154 I C 1.628 177.791 176.117 0.077 0.000 1.008 154 I CA -0.786 60.561 61.300 0.077 0.000 1.104 154 I CB 2.305 40.329 38.000 0.040 0.000 1.264 154 I HN -0.240 nan 8.210 nan 0.000 0.438 155 K N 3.611 124.046 120.400 0.057 0.000 2.155 155 K HA -0.003 4.317 4.320 0.000 0.000 0.203 155 K C 0.028 176.648 176.600 0.032 0.000 1.052 155 K CA 0.935 57.256 56.287 0.056 0.000 0.948 155 K CB -0.011 32.515 32.500 0.044 0.000 0.728 155 K HN 0.400 nan 8.250 nan 0.000 0.448 156 E N 2.390 122.595 120.200 0.009 0.000 1.842 156 E HA 0.092 4.443 4.350 0.000 0.000 0.278 156 E C -1.020 175.552 176.600 -0.047 0.000 1.171 156 E CA -0.118 56.273 56.400 -0.015 0.000 1.127 156 E CB 0.603 30.293 29.700 -0.017 0.000 1.100 156 E HN 0.027 nan 8.360 nan 0.000 0.456 157 V N 3.305 123.188 119.914 -0.052 0.000 2.555 157 V HA 0.154 4.274 4.120 0.000 0.000 0.286 157 V C 0.374 176.374 176.094 -0.157 0.000 1.044 157 V CA -0.124 62.102 62.300 -0.124 0.000 1.026 157 V CB 0.467 32.236 31.823 -0.090 0.000 0.981 157 V HN 0.481 nan 8.190 nan 0.000 0.480 158 I N 6.307 126.748 120.570 -0.214 0.000 2.433 158 I HA 0.619 4.789 4.170 0.000 0.000 0.292 158 I C -0.448 175.496 176.117 -0.288 0.000 1.001 158 I CA -0.296 60.880 61.300 -0.206 0.000 1.119 158 I CB 1.773 39.674 38.000 -0.164 0.000 1.289 158 I HN 0.494 nan 8.210 nan 0.000 0.438 159 I N 4.349 124.757 120.570 -0.271 0.000 2.827 159 I HA 0.374 4.545 4.170 0.000 0.000 0.298 159 I C -0.110 175.882 176.117 -0.208 0.000 1.235 159 I CA -0.158 60.947 61.300 -0.325 0.000 1.021 159 I CB 2.298 39.981 38.000 -0.529 0.000 1.259 159 I HN 0.698 nan 8.210 nan 0.000 0.427 160 S N 3.504 119.099 115.700 -0.174 0.000 2.601 160 S HA 0.243 4.713 4.470 0.000 0.000 0.271 160 S C 0.545 175.096 174.600 -0.082 0.000 1.305 160 S CA -0.308 57.830 58.200 -0.103 0.000 1.022 160 S CB 1.302 64.459 63.200 -0.071 0.000 0.940 160 S HN 0.677 nan 8.310 nan 0.000 0.525 161 D N 1.624 121.992 120.400 -0.052 0.000 2.149 161 D HA -0.116 4.525 4.640 0.000 0.000 0.194 161 D C 1.751 178.041 176.300 -0.016 0.000 1.001 161 D CA 1.651 55.633 54.000 -0.031 0.000 0.849 161 D CB -0.155 40.632 40.800 -0.021 0.000 0.939 161 D HN 0.674 nan 8.370 nan 0.000 0.449 162 K N 0.080 120.472 120.400 -0.014 0.000 2.057 162 K HA -0.126 4.195 4.320 0.000 0.000 0.207 162 K C 1.629 178.245 176.600 0.026 0.000 1.049 162 K CA 1.172 57.459 56.287 0.000 0.000 0.931 162 K CB 0.044 32.539 32.500 -0.009 0.000 0.714 162 K HN 0.083 nan 8.250 nan 0.000 0.440 163 D N 0.714 121.126 120.400 0.020 0.000 2.103 163 D HA -0.123 4.517 4.640 0.000 0.000 0.199 163 D C 1.782 178.112 176.300 0.050 0.000 0.978 163 D CA 0.610 54.636 54.000 0.044 0.000 0.829 163 D CB -0.213 40.564 40.800 -0.038 0.000 0.981 163 D HN -0.043 nan 8.370 nan 0.000 0.464 164 L N 1.106 122.322 121.223 -0.012 0.000 2.089 164 L HA -0.203 4.137 4.340 0.000 0.000 0.213 164 L C 1.878 178.807 176.870 0.099 0.000 1.079 164 L CA 1.739 56.609 54.840 0.050 0.000 0.758 164 L CB -0.580 41.476 42.059 -0.005 0.000 0.891 164 L HN 0.075 nan 8.230 nan 0.000 0.433 165 Q N -2.012 117.826 119.800 0.063 0.000 2.451 165 Q HA 0.006 4.347 4.340 0.000 0.000 0.206 165 Q C 0.681 176.724 176.000 0.072 0.000 0.947 165 Q CA -0.131 55.707 55.803 0.058 0.000 0.937 165 Q CB -0.058 28.699 28.738 0.032 0.000 1.025 165 Q HN 0.457 nan 8.270 nan 0.000 0.511 166 c N 3.495 122.156 118.600 0.102 0.000 2.642 166 c HA 0.135 4.705 4.570 0.000 0.000 0.420 166 c C -1.561 172.590 174.090 0.101 0.000 1.349 166 c CA -1.411 54.984 56.329 0.110 0.000 1.821 166 c CB -0.375 42.227 42.510 0.153 0.000 2.637 166 c HN 0.324 nan 8.230 nan 0.000 0.605 167 P HA 0.163 nan 4.420 nan 0.000 0.274 167 P C -0.131 177.211 177.300 0.070 0.000 1.237 167 P CA 0.044 63.186 63.100 0.070 0.000 0.793 167 P CB 0.461 32.198 31.700 0.062 0.000 0.977 168 S N 1.260 116.994 115.700 0.056 0.000 2.580 168 S HA -0.038 4.433 4.470 0.000 0.000 0.266 168 S C 1.351 175.967 174.600 0.027 0.000 1.354 168 S CA -0.486 57.743 58.200 0.048 0.000 1.008 168 S CB -0.200 63.032 63.200 0.053 0.000 0.898 168 S HN 0.404 nan 8.310 nan 0.000 0.555 169 L N 1.306 122.508 121.223 -0.036 0.000 1.990 169 L HA -0.078 4.262 4.340 0.000 0.000 0.213 169 L C 2.358 179.253 176.870 0.040 0.000 1.072 169 L CA 2.199 56.971 54.840 -0.114 0.000 0.755 169 L CB -1.596 40.223 42.059 -0.400 0.000 0.889 169 L HN 0.851 nan 8.230 nan 0.000 0.432 170 E N 0.133 120.374 120.200 0.068 0.000 2.114 170 E HA -0.253 4.097 4.350 0.000 0.000 0.199 170 E C 2.110 178.757 176.600 0.078 0.000 1.008 170 E CA 1.993 58.450 56.400 0.096 0.000 0.810 170 E CB -0.262 29.487 29.700 0.081 0.000 0.739 170 E HN 0.539 nan 8.360 nan 0.000 0.456 171 K N -0.203 120.235 120.400 0.064 0.000 2.379 171 K HA 0.290 4.610 4.320 0.000 0.000 0.194 171 K C 0.472 177.110 176.600 0.064 0.000 1.031 171 K CA 0.265 56.584 56.287 0.054 0.000 1.037 171 K CB 0.571 33.098 32.500 0.045 0.000 0.824 171 K HN 0.050 nan 8.250 nan 0.000 0.516 172 A N 1.959 124.830 122.820 0.084 0.000 2.445 172 A HA 0.047 4.367 4.320 0.000 0.000 0.242 172 A C -0.322 177.334 177.584 0.121 0.000 1.075 172 A CA -0.140 51.966 52.037 0.116 0.000 0.777 172 A CB 0.225 19.321 19.000 0.160 0.000 1.013 172 A HN 0.131 nan 8.150 nan 0.000 0.493 173 E N 0.514 120.785 120.200 0.119 0.000 2.180 173 E HA 0.418 4.769 4.350 0.000 0.000 0.283 173 E C -0.056 176.661 176.600 0.194 0.000 1.061 173 E CA 0.003 56.464 56.400 0.102 0.000 0.861 173 E CB 0.692 30.418 29.700 0.043 0.000 1.056 173 E HN 0.639 nan 8.360 nan 0.000 0.407 174 V N 0.982 120.990 119.914 0.155 0.000 3.204 174 V HA 0.590 4.711 4.120 0.000 0.000 0.316 174 V C 0.046 176.218 176.094 0.130 0.000 1.160 174 V CA -1.085 61.337 62.300 0.203 0.000 1.044 174 V CB 0.690 32.642 31.823 0.216 0.000 1.136 174 V HN 0.469 nan 8.190 nan 0.000 0.455 175 F N 1.103 121.067 119.950 0.023 0.000 2.539 175 F HA 0.238 4.765 4.527 0.001 0.000 0.340 175 F C 1.353 177.130 175.800 -0.037 0.000 1.185 175 F CA 0.424 58.425 58.000 0.001 0.000 1.333 175 F CB -0.025 38.946 39.000 -0.047 0.000 1.152 175 F HN 0.601 nan 8.300 nan 0.000 0.602 176 D N 0.000 120.491 120.400 0.151 0.000 6.856 176 D HA 0.000 4.640 4.640 0.000 0.000 0.175 176 D CA 0.000 54.034 54.000 0.057 0.000 0.868 176 D CB 0.000 40.829 40.800 0.049 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683