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_K 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 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.112 0.000 1.302 2 P HA 0.129 nan 4.420 nan 0.000 0.242 2 P C -1.059 176.406 177.300 0.275 0.000 1.197 2 P CA 0.749 63.978 63.100 0.215 0.000 0.765 2 P CB -0.359 31.485 31.700 0.240 0.000 0.936 3 F N -1.532 118.482 119.950 0.106 0.000 2.576 3 F HA 0.645 5.277 4.527 0.175 0.000 0.313 3 F C -0.458 175.418 175.800 0.127 0.000 1.078 3 F CA -1.527 56.545 58.000 0.120 0.000 0.921 3 F CB 1.546 40.634 39.000 0.147 0.000 1.232 3 F HN -0.312 nan 8.300 nan 0.000 0.459 4 E N 2.313 122.510 120.200 -0.006 0.000 2.243 4 E HA 0.662 5.115 4.350 0.173 0.000 0.260 4 E C -1.600 175.081 176.600 0.135 0.000 0.985 4 E CA -0.991 55.318 56.400 -0.151 0.000 0.858 4 E CB 2.680 32.304 29.700 -0.127 0.000 1.210 4 E HN 0.639 nan 8.360 nan 0.000 0.411 5 F N -1.834 118.082 119.950 -0.056 0.000 2.654 5 F HA 0.532 5.165 4.527 0.175 0.000 0.308 5 F C -1.252 174.519 175.800 -0.048 0.000 1.108 5 F CA -0.965 57.044 58.000 0.013 0.000 0.957 5 F CB 1.366 40.440 39.000 0.123 0.000 1.309 5 F HN 0.210 nan 8.300 nan 0.000 0.446 6 E N 1.565 121.820 120.200 0.093 0.000 2.199 6 E HA 0.298 4.751 4.350 0.173 0.000 0.265 6 E C -1.487 175.213 176.600 0.166 0.000 0.882 6 E CA -1.105 55.304 56.400 0.014 0.000 0.759 6 E CB 1.766 31.431 29.700 -0.058 0.000 1.148 6 E HN 0.651 nan 8.360 nan 0.000 0.412 7 N N 2.635 121.440 118.700 0.176 0.000 2.452 7 N HA 0.056 4.900 4.740 0.173 0.000 0.266 7 N C 0.302 175.844 175.510 0.052 0.000 1.175 7 N CA 0.091 53.225 53.050 0.140 0.000 0.945 7 N CB 0.765 39.339 38.487 0.143 0.000 1.063 7 N HN 0.389 nan 8.380 nan 0.000 0.472 8 L N 1.787 123.026 121.223 0.028 0.000 2.640 8 L HA 0.345 4.789 4.340 0.173 0.000 0.230 8 L C 0.852 177.716 176.870 -0.009 0.000 1.123 8 L CA -0.238 54.602 54.840 -0.001 0.000 0.900 8 L CB -0.498 41.554 42.059 -0.011 0.000 1.146 8 L HN 0.789 nan 8.230 nan 0.000 0.484 9 G N -0.471 108.328 108.800 -0.001 0.000 2.617 9 G HA2 -0.123 3.941 3.960 0.173 0.000 0.686 9 G HA3 -0.123 3.941 3.960 0.173 0.000 0.686 9 G C 0.087 174.992 174.900 0.008 0.000 1.214 9 G CA -0.435 44.669 45.100 0.007 0.000 0.796 9 G HN 0.119 nan 8.290 nan 0.000 0.654 10 M N -0.437 119.194 119.600 0.052 0.000 2.856 10 M HA -0.226 4.358 4.480 0.173 0.000 0.189 10 M C 1.869 178.209 176.300 0.066 0.000 0.612 10 M CA 2.344 57.723 55.300 0.131 0.000 0.673 10 M CB -1.642 31.128 32.600 0.285 0.000 2.440 10 M HN 2.946 nan 8.290 nan 0.000 0.437 11 G N -0.530 108.263 108.800 -0.011 0.000 2.195 11 G HA2 -0.221 3.843 3.960 0.173 0.000 0.246 11 G HA3 -0.221 3.843 3.960 0.173 0.000 0.246 11 G C 0.070 174.864 174.900 -0.178 0.000 0.984 11 G CA 0.031 45.103 45.100 -0.047 0.000 0.633 11 G HN 0.494 nan 8.290 nan 0.000 0.525 12 I N 1.575 121.967 120.570 -0.296 0.000 2.588 12 I HA 0.409 4.683 4.170 0.173 0.000 0.283 12 I C 0.776 176.847 176.117 -0.076 0.000 1.119 12 I CA 0.077 61.186 61.300 -0.318 0.000 1.419 12 I CB 0.598 38.406 38.000 -0.321 0.000 1.394 12 I HN 0.079 nan 8.210 nan 0.000 0.562 13 I N 6.545 127.121 120.570 0.009 0.000 2.534 13 I HA 0.247 4.521 4.170 0.173 0.000 0.288 13 I C -0.678 175.483 176.117 0.075 0.000 1.077 13 I CA -0.800 60.555 61.300 0.092 0.000 1.051 13 I CB 2.517 40.581 38.000 0.108 0.000 1.234 13 I HN 0.302 nan 8.210 nan 0.000 0.425 14 L N 7.841 129.104 121.223 0.066 0.000 2.264 14 L HA 0.559 5.003 4.340 0.173 0.000 0.289 14 L C -0.766 176.139 176.870 0.058 0.000 1.044 14 L CA 0.150 54.999 54.840 0.015 0.000 0.807 14 L CB 0.818 42.823 42.059 -0.090 0.000 1.192 14 L HN 0.394 nan 8.230 nan 0.000 0.425 15 I N 5.242 125.863 120.570 0.086 0.000 2.354 15 I HA 0.336 4.610 4.170 0.173 0.000 0.292 15 I C -0.284 175.959 176.117 0.210 0.000 0.989 15 I CA -0.386 61.034 61.300 0.200 0.000 1.188 15 I CB 1.121 39.206 38.000 0.142 0.000 1.342 15 I HN 0.521 nan 8.210 nan 0.000 0.457 16 K N 7.329 127.896 120.400 0.279 0.000 2.530 16 K HA 0.403 4.827 4.320 0.173 0.000 0.230 16 K C -2.582 174.219 176.600 0.336 0.000 1.002 16 K CA -1.602 54.855 56.287 0.284 0.000 1.014 16 K CB 0.821 33.390 32.500 0.116 0.000 1.286 16 K HN 0.185 nan 8.250 nan 0.000 0.480 17 P HA -0.018 nan 4.420 nan 0.000 0.270 17 P C -0.789 176.604 177.300 0.156 0.000 1.223 17 P CA -0.413 62.822 63.100 0.224 0.000 0.785 17 P CB 0.635 32.425 31.700 0.150 0.000 0.923 18 K N 1.688 122.142 120.400 0.090 0.000 2.213 18 K HA 0.360 4.784 4.320 0.173 0.000 0.270 18 K C -0.974 175.517 176.600 -0.182 0.000 1.002 18 K CA -0.654 55.593 56.287 -0.066 0.000 0.868 18 K CB 0.623 33.074 32.500 -0.082 0.000 1.093 18 K HN 0.176 nan 8.250 nan 0.000 0.454 19 V N 4.747 124.498 119.914 -0.271 0.000 2.617 19 V HA 0.396 4.620 4.120 0.173 0.000 0.298 19 V C -0.513 175.323 176.094 -0.430 0.000 1.048 19 V CA -0.645 61.514 62.300 -0.236 0.000 0.964 19 V CB 0.881 32.575 31.823 -0.215 0.000 1.004 19 V HN 0.564 nan 8.190 nan 0.000 0.466 20 F N 4.943 124.982 119.950 0.148 0.000 2.430 20 F HA 0.477 5.108 4.527 0.173 0.000 0.362 20 F C -2.068 173.871 175.800 0.232 0.000 1.103 20 F CA -2.176 55.932 58.000 0.181 0.000 1.045 20 F CB 1.667 40.795 39.000 0.213 0.000 1.276 20 F HN 0.330 nan 8.300 nan 0.000 0.444 21 P HA 0.341 nan 4.420 nan 0.000 0.279 21 P C -1.142 176.301 177.300 0.238 0.000 1.252 21 P CA -0.145 63.130 63.100 0.291 0.000 0.811 21 P CB 2.141 33.955 31.700 0.190 0.000 1.035 22 D N -0.632 119.887 120.400 0.199 0.000 2.851 22 D HA 0.079 4.822 4.640 0.173 0.000 0.339 22 D C 0.891 177.254 176.300 0.104 0.000 1.347 22 D CA -0.715 53.365 54.000 0.133 0.000 0.888 22 D CB 0.049 40.918 40.800 0.114 0.000 1.431 22 D HN 0.300 nan 8.370 nan 0.000 0.509 23 K N -0.086 120.357 120.400 0.071 0.000 2.211 23 K HA -0.094 4.330 4.320 0.173 0.000 0.204 23 K C 1.456 178.082 176.600 0.044 0.000 1.047 23 K CA 1.012 57.331 56.287 0.053 0.000 0.935 23 K CB -0.126 32.396 32.500 0.036 0.000 0.728 23 K HN 0.262 nan 8.250 nan 0.000 0.452 24 R N 0.358 120.883 120.500 0.041 0.000 2.193 24 R HA 0.113 4.557 4.340 0.173 0.000 0.213 24 R C 1.214 177.514 176.300 0.000 0.000 1.055 24 R CA 0.605 56.716 56.100 0.018 0.000 0.995 24 R CB 0.325 30.631 30.300 0.012 0.000 0.893 24 R HN 0.559 nan 8.270 nan 0.000 0.459 25 G N 0.203 109.023 108.800 0.033 0.000 1.812 25 G HA2 -0.042 4.022 3.960 0.173 0.000 0.053 25 G HA3 -0.042 4.022 3.960 0.173 0.000 0.053 25 G C -1.005 173.980 174.900 0.142 0.000 0.844 25 G CA -0.274 44.821 45.100 -0.008 0.000 1.151 25 G HN 0.216 nan 8.290 nan 0.000 0.362 26 F N -1.638 118.390 119.950 0.129 0.000 2.779 26 F HA 0.890 5.521 4.527 0.172 0.000 0.316 26 F C -1.450 174.492 175.800 0.237 0.000 1.164 26 F CA -1.966 56.138 58.000 0.172 0.000 0.924 26 F CB 1.540 40.624 39.000 0.140 0.000 1.348 26 F HN 0.887 nan 8.300 nan 0.000 0.467 27 F N 2.601 122.814 119.950 0.438 0.000 2.596 27 F HA 0.783 5.415 4.527 0.175 0.000 0.311 27 F C -2.094 173.895 175.800 0.316 0.000 1.116 27 F CA -1.063 57.115 58.000 0.296 0.000 0.957 27 F CB 1.922 41.024 39.000 0.171 0.000 1.250 27 F HN 0.804 nan 8.300 nan 0.000 0.444 28 L N 2.086 122.894 121.223 -0.692 0.000 2.434 28 L HA 0.676 5.120 4.340 0.173 0.000 0.260 28 L C -1.486 174.889 176.870 -0.824 0.000 0.983 28 L CA -0.942 53.587 54.840 -0.518 0.000 0.820 28 L CB 2.292 44.192 42.059 -0.265 0.000 1.361 28 L HN 0.588 nan 8.230 nan 0.000 0.410 29 E N 1.632 121.587 120.200 -0.409 0.000 2.259 29 E HA 0.214 4.668 4.350 0.173 0.000 0.281 29 E C 0.364 176.826 176.600 -0.230 0.000 1.037 29 E CA -0.555 55.680 56.400 -0.276 0.000 0.854 29 E CB 2.424 32.075 29.700 -0.081 0.000 1.051 29 E HN 0.561 nan 8.360 nan 0.000 0.409 30 V N 3.860 123.593 119.914 -0.301 0.000 2.300 30 V HA -0.017 4.207 4.120 0.173 0.000 0.241 30 V C 0.360 176.303 176.094 -0.252 0.000 1.034 30 V CA 1.282 63.387 62.300 -0.324 0.000 1.021 30 V CB -0.451 31.086 31.823 -0.475 0.000 0.662 30 V HN 0.665 nan 8.190 nan 0.000 0.458 31 F N -1.539 118.036 119.950 -0.625 0.000 2.719 31 F HA 0.719 5.352 4.527 0.175 0.000 0.309 31 F C -1.275 174.097 175.800 -0.713 0.000 1.138 31 F CA -1.843 55.653 58.000 -0.841 0.000 0.943 31 F CB 1.213 39.269 39.000 -1.574 0.000 1.304 31 F HN -0.236 nan 8.300 nan 0.000 0.445 32 K N 1.078 121.092 120.400 -0.643 0.000 2.270 32 K HA 0.448 4.872 4.320 0.173 0.000 0.255 32 K C 0.357 176.720 176.600 -0.395 0.000 0.936 32 K CA -0.363 55.609 56.287 -0.525 0.000 0.809 32 K CB 2.095 34.434 32.500 -0.268 0.000 1.131 32 K HN 0.779 nan 8.250 nan 0.000 0.427 33 S N 1.211 116.721 115.700 -0.317 0.000 2.423 33 S HA -0.147 4.426 4.470 0.173 0.000 0.231 33 S C 1.298 175.881 174.600 -0.029 0.000 1.014 33 S CA 0.850 58.989 58.200 -0.101 0.000 0.965 33 S CB -0.173 62.981 63.200 -0.077 0.000 0.785 33 S HN 0.613 nan 8.310 nan 0.000 0.495 34 E N 1.310 121.477 120.200 -0.055 0.000 2.150 34 E HA -0.125 4.329 4.350 0.173 0.000 0.193 34 E C 1.348 177.965 176.600 0.028 0.000 0.985 34 E CA 1.176 57.569 56.400 -0.013 0.000 0.814 34 E CB -0.163 29.527 29.700 -0.017 0.000 0.752 34 E HN 0.545 nan 8.360 nan 0.000 0.466 35 D N 0.330 120.753 120.400 0.039 0.000 2.097 35 D HA -0.134 4.610 4.640 0.173 0.000 0.197 35 D C 1.692 178.089 176.300 0.160 0.000 0.984 35 D CA 0.811 54.888 54.000 0.128 0.000 0.826 35 D CB -0.306 40.568 40.800 0.123 0.000 0.973 35 D HN 0.081 nan 8.370 nan 0.000 0.460 36 F N 1.525 121.358 119.950 -0.194 0.000 2.126 36 F HA -0.148 4.481 4.527 0.171 0.000 0.299 36 F C 2.642 178.278 175.800 -0.274 0.000 1.096 36 F CA 0.877 58.694 58.000 -0.306 0.000 1.255 36 F CB -1.238 37.569 39.000 -0.321 0.000 0.997 36 F HN -0.063 nan 8.300 nan 0.000 0.479 37 T N -0.123 114.439 114.554 0.012 0.000 2.759 37 T HA -0.224 4.230 4.350 0.173 0.000 0.269 37 T C 2.038 176.702 174.700 -0.060 0.000 1.042 37 T CA 1.526 63.598 62.100 -0.046 0.000 1.140 37 T CB -0.205 68.652 68.868 -0.019 0.000 0.864 37 T HN 0.220 nan 8.240 nan 0.000 0.455 38 K N 0.564 120.948 120.400 -0.027 0.000 2.097 38 K HA 0.072 4.496 4.320 0.173 0.000 0.206 38 K C 1.900 178.448 176.600 -0.086 0.000 1.049 38 K CA 1.088 57.361 56.287 -0.024 0.000 0.933 38 K CB -0.161 32.359 32.500 0.034 0.000 0.717 38 K HN 0.376 nan 8.250 nan 0.000 0.442 39 M N 0.296 119.790 119.600 -0.175 0.000 2.633 39 M HA 0.087 4.671 4.480 0.173 0.000 0.226 39 M C -0.288 175.825 176.300 -0.311 0.000 1.137 39 M CA 0.490 55.602 55.300 -0.313 0.000 1.020 39 M CB 0.162 32.447 32.600 -0.525 0.000 1.675 39 M HN 0.077 nan 8.290 nan 0.000 0.500 40 R N -0.378 119.990 120.500 -0.220 0.000 3.951 40 R HA -0.161 4.283 4.340 0.173 0.000 0.352 40 R C -0.672 175.462 176.300 -0.276 0.000 1.178 40 R CA 0.550 56.550 56.100 -0.167 0.000 0.949 40 R CB -2.529 27.734 30.300 -0.061 0.000 1.452 40 R HN 0.379 nan 8.270 nan 0.000 0.540 41 I N 2.719 122.964 120.570 -0.542 0.000 2.337 41 I HA 0.190 4.464 4.170 0.173 0.000 0.291 41 I C -1.308 174.584 176.117 -0.376 0.000 1.046 41 I CA -1.949 58.867 61.300 -0.808 0.000 1.324 41 I CB 0.580 37.757 38.000 -1.372 0.000 1.409 41 I HN -0.134 nan 8.210 nan 0.000 0.494 42 P HA 0.133 nan 4.420 nan 0.000 0.297 42 P C -0.853 176.392 177.300 -0.093 0.000 1.303 42 P CA -0.664 62.334 63.100 -0.170 0.000 0.753 42 P CB 0.453 31.996 31.700 -0.261 0.000 1.281 43 N N -1.172 117.496 118.700 -0.053 0.000 2.454 43 N HA 0.122 4.966 4.740 0.173 0.000 0.260 43 N C -0.295 175.254 175.510 0.065 0.000 1.218 43 N CA -0.541 52.519 53.050 0.016 0.000 0.904 43 N CB 0.171 38.664 38.487 0.010 0.000 1.065 43 N HN 0.110 nan 8.380 nan 0.000 0.462 44 V N 3.947 123.944 119.914 0.138 0.000 2.450 44 V HA -0.051 4.173 4.120 0.173 0.000 0.281 44 V C 1.184 177.381 176.094 0.171 0.000 1.019 44 V CA 0.292 62.719 62.300 0.211 0.000 1.062 44 V CB -0.057 31.966 31.823 0.333 0.000 0.979 44 V HN 0.582 nan 8.190 nan 0.000 0.477 45 I N 2.223 122.892 120.570 0.164 0.000 4.070 45 I HA 0.368 4.642 4.170 0.173 0.000 0.328 45 I C 0.572 176.774 176.117 0.142 0.000 1.298 45 I CA 0.556 61.934 61.300 0.131 0.000 1.173 45 I CB -0.116 37.947 38.000 0.105 0.000 1.051 45 I HN 0.627 nan 8.210 nan 0.000 0.409 46 Q N 0.372 120.278 119.800 0.177 0.000 2.340 46 Q HA 0.623 5.067 4.340 0.173 0.000 0.276 46 Q C -1.469 174.642 176.000 0.186 0.000 1.048 46 Q CA -0.518 55.384 55.803 0.165 0.000 0.832 46 Q CB 2.263 31.095 28.738 0.157 0.000 1.373 46 Q HN 0.248 nan 8.270 nan 0.000 0.409 47 T N 3.047 117.689 114.554 0.146 0.000 2.840 47 T HA 0.538 4.992 4.350 0.173 0.000 0.287 47 T C -0.963 173.778 174.700 0.067 0.000 0.991 47 T CA -0.774 61.380 62.100 0.090 0.000 0.964 47 T CB 0.816 69.748 68.868 0.106 0.000 0.954 47 T HN 0.474 nan 8.240 nan 0.000 0.438 48 N N 2.140 120.883 118.700 0.071 0.000 2.402 48 N HA 0.737 5.581 4.740 0.173 0.000 0.294 48 N C -0.997 174.645 175.510 0.220 0.000 1.203 48 N CA -0.817 52.300 53.050 0.112 0.000 0.838 48 N CB 2.009 40.485 38.487 -0.019 0.000 1.306 48 N HN 0.584 nan 8.380 nan 0.000 0.510 49 M N 0.387 120.122 119.600 0.225 0.000 2.433 49 M HA 0.439 5.023 4.480 0.173 0.000 0.290 49 M C -1.437 175.038 176.300 0.292 0.000 1.173 49 M CA -0.407 55.035 55.300 0.236 0.000 0.905 49 M CB 1.610 34.286 32.600 0.126 0.000 1.692 49 M HN 0.698 nan 8.290 nan 0.000 0.462 50 S N 2.610 118.507 115.700 0.328 0.000 2.570 50 S HA 0.777 5.351 4.470 0.173 0.000 0.286 50 S C -1.383 173.382 174.600 0.275 0.000 1.099 50 S CA -0.729 57.660 58.200 0.314 0.000 0.913 50 S CB 1.985 65.447 63.200 0.437 0.000 1.085 50 S HN 0.626 nan 8.310 nan 0.000 0.480 51 F N 1.453 121.468 119.950 0.109 0.000 2.482 51 F HA 0.766 5.397 4.527 0.173 0.000 0.331 51 F C -0.730 175.123 175.800 0.089 0.000 1.115 51 F CA -0.378 57.665 58.000 0.073 0.000 0.955 51 F CB 1.965 40.992 39.000 0.046 0.000 1.136 51 F HN 0.673 nan 8.300 nan 0.000 0.452 52 S N 5.474 120.725 115.700 -0.748 0.000 2.594 52 S HA 0.542 5.116 4.470 0.173 0.000 0.296 52 S C -0.509 173.639 174.600 -0.752 0.000 1.124 52 S CA -0.791 57.092 58.200 -0.530 0.000 1.011 52 S CB 1.440 64.605 63.200 -0.058 0.000 1.016 52 S HN 0.677 nan 8.310 nan 0.000 0.485 53 R N 1.527 121.684 120.500 -0.571 0.000 2.694 53 R HA 0.179 4.623 4.340 0.173 0.000 0.268 53 R C 0.336 176.511 176.300 -0.210 0.000 1.061 53 R CA -0.365 55.525 56.100 -0.350 0.000 1.133 53 R CB 0.403 30.591 30.300 -0.187 0.000 1.020 53 R HN 0.499 nan 8.270 nan 0.000 0.475 54 K N 1.020 121.343 120.400 -0.128 0.000 2.504 54 K HA -0.141 4.283 4.320 0.173 0.000 0.278 54 K C 0.724 177.267 176.600 -0.094 0.000 1.025 54 K CA 1.400 57.637 56.287 -0.083 0.000 1.093 54 K CB 0.010 32.484 32.500 -0.043 0.000 0.873 54 K HN 0.799 nan 8.250 nan 0.000 0.483 55 G N 2.129 110.869 108.800 -0.100 0.000 2.234 55 G HA2 -0.258 3.806 3.960 0.173 0.000 0.235 55 G HA3 -0.258 3.806 3.960 0.173 0.000 0.235 55 G C 0.048 174.824 174.900 -0.207 0.000 0.997 55 G CA -0.021 45.005 45.100 -0.123 0.000 0.623 55 G HN 0.582 nan 8.290 nan 0.000 0.514 56 V N 1.469 121.252 119.914 -0.218 0.000 2.617 56 V HA 0.347 4.571 4.120 0.173 0.000 0.304 56 V C 0.874 176.704 176.094 -0.439 0.000 1.040 56 V CA 0.411 62.535 62.300 -0.292 0.000 1.149 56 V CB 1.512 33.184 31.823 -0.251 0.000 0.914 56 V HN 0.423 nan 8.190 nan 0.000 0.487 57 V N 6.916 126.487 119.914 -0.571 0.000 2.448 57 V HA 0.518 4.742 4.120 0.173 0.000 0.295 57 V C 0.063 175.722 176.094 -0.726 0.000 1.025 57 V CA -0.801 61.002 62.300 -0.829 0.000 0.859 57 V CB 1.624 32.846 31.823 -1.001 0.000 0.988 57 V HN 0.828 nan 8.190 nan 0.000 0.431 58 R N 2.960 122.907 120.500 -0.922 0.000 2.437 58 R HA 0.828 5.272 4.340 0.173 0.000 0.310 58 R C 0.242 176.073 176.300 -0.781 0.000 0.955 58 R CA -0.252 55.408 56.100 -0.734 0.000 0.851 58 R CB 2.051 31.922 30.300 -0.715 0.000 1.161 58 R HN 1.066 nan 8.270 nan 0.000 0.446 59 G N 1.667 110.020 108.800 -0.744 0.000 2.369 59 G HA2 0.058 4.122 3.960 0.173 0.000 0.295 59 G HA3 0.058 4.122 3.960 0.173 0.000 0.295 59 G C -1.781 172.903 174.900 -0.359 0.000 1.298 59 G CA -1.125 43.492 45.100 -0.805 0.000 0.940 59 G HN 0.342 nan 8.290 nan 0.000 0.536 60 L N 1.537 122.702 121.223 -0.097 0.000 2.262 60 L HA 0.467 4.911 4.340 0.173 0.000 0.288 60 L C 0.119 177.061 176.870 0.120 0.000 1.035 60 L CA -0.647 54.159 54.840 -0.057 0.000 0.820 60 L CB 0.926 43.040 42.059 0.093 0.000 1.204 60 L HN 0.549 nan 8.230 nan 0.000 0.424 61 H N 2.964 122.138 119.070 0.174 0.000 2.467 61 H HA 0.556 5.220 4.556 0.180 0.000 0.331 61 H C -1.077 174.443 175.328 0.320 0.000 1.120 61 H CA -0.661 55.494 56.048 0.179 0.000 1.270 61 H CB 1.416 31.226 29.762 0.079 0.000 1.466 61 H HN 0.505 nan 8.280 nan 0.000 0.504 62 Y N -0.832 119.622 120.300 0.257 0.000 2.581 62 Y HA 0.395 5.075 4.550 0.217 0.000 0.337 62 Y C -1.538 174.493 175.900 0.218 0.000 1.108 62 Y CA -1.308 56.918 58.100 0.210 0.000 1.033 62 Y CB 1.245 39.812 38.460 0.179 0.000 1.318 62 Y HN 0.512 nan 8.280 nan 0.000 0.459 63 Q N 2.629 122.603 119.800 0.291 0.000 2.337 63 Q HA 0.547 4.991 4.340 0.173 0.000 0.266 63 Q C -0.873 175.383 176.000 0.428 0.000 1.023 63 Q CA -1.156 54.787 55.803 0.234 0.000 0.829 63 Q CB 2.559 31.409 28.738 0.187 0.000 1.306 63 Q HN 0.643 nan 8.270 nan 0.000 0.449 64 R N 0.706 121.393 120.500 0.313 0.000 2.500 64 R HA 0.306 4.750 4.340 0.173 0.000 0.275 64 R C -0.201 176.140 176.300 0.069 0.000 1.051 64 R CA -0.408 55.792 56.100 0.166 0.000 1.088 64 R CB 0.575 30.904 30.300 0.048 0.000 1.063 64 R HN 0.551 nan 8.270 nan 0.000 0.511 65 T N 3.637 118.107 114.554 -0.139 0.000 2.946 65 T HA 0.016 4.470 4.350 0.173 0.000 0.312 65 T C -1.325 173.377 174.700 0.004 0.000 1.066 65 T CA -0.600 61.465 62.100 -0.058 0.000 1.138 65 T CB 0.311 69.109 68.868 -0.117 0.000 1.014 65 T HN 0.466 nan 8.240 nan 0.000 0.544 66 P HA 0.201 nan 4.420 nan 0.000 0.256 66 P C 0.139 177.360 177.300 -0.132 0.000 1.384 66 P CA 0.028 63.106 63.100 -0.037 0.000 0.879 66 P CB 0.360 32.059 31.700 -0.003 0.000 1.403 67 K N 1.057 121.308 120.400 -0.248 0.000 2.699 67 K HA 0.117 4.541 4.320 0.173 0.000 0.210 67 K C 0.800 177.412 176.600 0.019 0.000 1.076 67 K CA -0.166 55.987 56.287 -0.223 0.000 1.109 67 K CB 0.379 32.549 32.500 -0.550 0.000 0.862 67 K HN 0.372 nan 8.250 nan 0.000 0.470 68 E N 1.335 121.605 120.200 0.116 0.000 2.415 68 E HA -0.016 4.438 4.350 0.173 0.000 0.262 68 E C -0.725 175.946 176.600 0.118 0.000 1.038 68 E CA 0.332 56.861 56.400 0.216 0.000 0.921 68 E CB 0.695 30.597 29.700 0.336 0.000 0.950 68 E HN 0.152 nan 8.360 nan 0.000 0.438 69 Q N 0.872 120.722 119.800 0.083 0.000 2.389 69 Q HA 0.669 5.113 4.340 0.173 0.000 0.277 69 Q C -0.479 175.534 176.000 0.020 0.000 1.082 69 Q CA -1.029 54.839 55.803 0.108 0.000 0.810 69 Q CB 2.291 31.133 28.738 0.173 0.000 1.374 69 Q HN 0.724 nan 8.270 nan 0.000 0.422 70 G N 1.247 110.173 108.800 0.210 0.000 2.417 70 G HA2 0.685 4.749 3.960 0.173 0.000 0.334 70 G HA3 0.685 4.749 3.960 0.173 0.000 0.334 70 G C -1.053 173.990 174.900 0.238 0.000 1.150 70 G CA -0.503 44.667 45.100 0.118 0.000 0.923 70 G HN 0.346 nan 8.290 nan 0.000 0.485 71 K N 0.129 120.552 120.400 0.037 0.000 2.464 71 K HA 0.533 4.957 4.320 0.173 0.000 0.253 71 K C -1.343 175.388 176.600 0.219 0.000 0.933 71 K CA -0.615 55.766 56.287 0.156 0.000 0.801 71 K CB 2.696 35.206 32.500 0.017 0.000 1.271 71 K HN 0.324 nan 8.250 nan 0.000 0.430 72 I N 3.423 124.179 120.570 0.311 0.000 2.410 72 I HA 0.326 4.600 4.170 0.173 0.000 0.286 72 I C -0.768 175.520 176.117 0.285 0.000 1.009 72 I CA -0.649 60.823 61.300 0.286 0.000 1.111 72 I CB 1.203 39.342 38.000 0.230 0.000 1.262 72 I HN 0.333 nan 8.210 nan 0.000 0.443 73 I N 6.251 126.912 120.570 0.153 0.000 2.412 73 I HA 0.472 4.745 4.170 0.173 0.000 0.296 73 I C -0.678 175.575 176.117 0.226 0.000 0.987 73 I CA -0.705 60.629 61.300 0.055 0.000 1.180 73 I CB 1.277 39.220 38.000 -0.094 0.000 1.340 73 I HN 0.403 nan 8.210 nan 0.000 0.455 74 F N 5.876 125.811 119.950 -0.025 0.000 2.608 74 F HA 0.587 5.216 4.527 0.169 0.000 0.309 74 F C -1.157 174.619 175.800 -0.041 0.000 1.103 74 F CA -0.853 57.190 58.000 0.072 0.000 0.954 74 F CB 1.836 41.011 39.000 0.293 0.000 1.267 74 F HN 0.023 nan 8.300 nan 0.000 0.444 75 V N 7.813 127.337 119.914 -0.649 0.000 2.320 75 V HA 0.283 4.507 4.120 0.173 0.000 0.268 75 V C -1.865 173.850 176.094 -0.633 0.000 1.021 75 V CA -1.007 60.978 62.300 -0.524 0.000 0.813 75 V CB 1.032 32.657 31.823 -0.329 0.000 1.054 75 V HN 0.677 nan 8.190 nan 0.000 0.444 76 P HA -0.024 nan 4.420 nan 0.000 0.223 76 P C 0.414 177.664 177.300 -0.082 0.000 1.151 76 P CA 0.898 63.841 63.100 -0.261 0.000 0.787 76 P CB 0.758 32.418 31.700 -0.067 0.000 0.788 77 K N -0.121 120.222 120.400 -0.095 0.000 2.535 77 K HA 0.504 4.928 4.320 0.173 0.000 0.251 77 K C 0.113 176.686 176.600 -0.045 0.000 0.942 77 K CA 0.212 56.481 56.287 -0.029 0.000 0.798 77 K CB 2.266 34.782 32.500 0.027 0.000 1.267 77 K HN 0.241 nan 8.250 nan 0.000 0.434 78 G N 2.968 111.742 108.800 -0.043 0.000 2.512 78 G HA2 -0.148 3.916 3.960 0.173 0.000 0.210 78 G HA3 -0.148 3.916 3.960 0.173 0.000 0.210 78 G C -1.436 173.411 174.900 -0.087 0.000 1.295 78 G CA -0.803 44.270 45.100 -0.046 0.000 0.934 78 G HN 0.572 nan 8.290 nan 0.000 0.554 79 R N -0.484 119.969 120.500 -0.078 0.000 2.535 79 R HA 0.619 5.063 4.340 0.173 0.000 0.274 79 R C -0.145 176.122 176.300 -0.055 0.000 1.090 79 R CA -0.368 55.686 56.100 -0.076 0.000 0.930 79 R CB 1.762 32.034 30.300 -0.048 0.000 1.223 79 R HN 1.093 nan 8.270 nan 0.000 0.441 80 I N -0.695 119.841 120.570 -0.057 0.000 2.892 80 I HA 0.570 4.844 4.170 0.173 0.000 0.306 80 I C -1.206 174.964 176.117 0.088 0.000 1.078 80 I CA -1.386 59.919 61.300 0.007 0.000 1.032 80 I CB 1.986 39.910 38.000 -0.127 0.000 1.229 80 I HN 0.434 nan 8.210 nan 0.000 0.435 81 L N 3.587 124.925 121.223 0.192 0.000 2.259 81 L HA 0.466 4.910 4.340 0.173 0.000 0.288 81 L C -0.773 176.308 176.870 0.351 0.000 1.051 81 L CA 0.441 55.430 54.840 0.248 0.000 0.824 81 L CB 0.360 42.593 42.059 0.291 0.000 1.206 81 L HN 0.657 nan 8.230 nan 0.000 0.429 82 D N 3.075 123.640 120.400 0.275 0.000 2.210 82 D HA 0.552 5.296 4.640 0.173 0.000 0.249 82 D C -1.064 175.419 176.300 0.305 0.000 1.078 82 D CA -0.019 54.182 54.000 0.334 0.000 0.875 82 D CB 1.425 42.379 40.800 0.255 0.000 1.175 82 D HN 0.290 nan 8.370 nan 0.000 0.440 83 V N 1.868 121.990 119.914 0.346 0.000 2.735 83 V HA 0.830 5.054 4.120 0.173 0.000 0.310 83 V C -0.488 175.772 176.094 0.276 0.000 1.061 83 V CA -0.939 61.507 62.300 0.244 0.000 0.913 83 V CB 1.707 33.599 31.823 0.114 0.000 1.005 83 V HN 0.724 nan 8.190 nan 0.000 0.428 84 A N 3.699 126.660 122.820 0.235 0.000 2.357 84 A HA 0.835 5.259 4.320 0.173 0.000 0.295 84 A C -1.171 176.608 177.584 0.325 0.000 1.121 84 A CA -0.483 51.703 52.037 0.249 0.000 0.742 84 A CB 1.601 20.655 19.000 0.090 0.000 1.181 84 A HN 0.679 nan 8.150 nan 0.000 0.454 85 V N 2.849 122.929 119.914 0.277 0.000 2.384 85 V HA 0.248 4.472 4.120 0.173 0.000 0.287 85 V C -0.244 175.812 176.094 -0.064 0.000 1.020 85 V CA -0.709 61.678 62.300 0.146 0.000 0.850 85 V CB 1.622 33.438 31.823 -0.013 0.000 0.987 85 V HN 0.930 nan 8.190 nan 0.000 0.436 86 D N 4.152 124.407 120.400 -0.241 0.000 2.412 86 D HA 0.050 4.794 4.640 0.173 0.000 0.257 86 D C 0.629 176.581 176.300 -0.580 0.000 1.217 86 D CA 0.217 53.714 54.000 -0.838 0.000 0.897 86 D CB 1.503 41.941 40.800 -0.604 0.000 1.132 86 D HN 0.485 nan 8.370 nan 0.000 0.493 87 V N 1.937 121.526 119.914 -0.543 0.000 3.006 87 V HA 0.385 4.609 4.120 0.173 0.000 0.357 87 V C 0.365 176.516 176.094 0.096 0.000 1.377 87 V CA -0.677 61.471 62.300 -0.252 0.000 1.198 87 V CB -0.562 30.959 31.823 -0.505 0.000 1.216 87 V HN 0.252 nan 8.190 nan 0.000 0.520 88 R N 0.867 121.397 120.500 0.049 0.000 2.202 88 R HA 0.465 4.909 4.340 0.173 0.000 0.334 88 R C 0.800 177.128 176.300 0.046 0.000 1.036 88 R CA -0.394 55.759 56.100 0.088 0.000 0.878 88 R CB 1.458 31.745 30.300 -0.021 0.000 1.067 88 R HN 0.277 nan 8.270 nan 0.000 0.457 89 K N 0.925 121.202 120.400 -0.205 0.000 2.063 89 K HA -0.178 4.246 4.320 0.173 0.000 0.208 89 K C 1.654 178.116 176.600 -0.230 0.000 1.048 89 K CA 1.710 57.698 56.287 -0.499 0.000 0.928 89 K CB -0.009 32.245 32.500 -0.411 0.000 0.713 89 K HN 0.436 nan 8.250 nan 0.000 0.442 90 S N 0.780 116.420 115.700 -0.100 0.000 2.413 90 S HA -0.137 4.437 4.470 0.173 0.000 0.237 90 S C 1.105 175.693 174.600 -0.020 0.000 1.044 90 S CA 0.686 58.861 58.200 -0.041 0.000 1.024 90 S CB -0.165 63.037 63.200 0.003 0.000 0.829 90 S HN 0.232 nan 8.310 nan 0.000 0.475 91 S N 1.520 117.217 115.700 -0.005 0.000 2.523 91 S HA 0.215 4.789 4.470 0.173 0.000 0.275 91 S C -1.350 173.276 174.600 0.043 0.000 1.281 91 S CA -1.734 56.477 58.200 0.019 0.000 1.050 91 S CB 1.018 64.218 63.200 0.000 0.000 0.937 91 S HN 0.122 nan 8.310 nan 0.000 0.492 92 P HA -0.036 nan 4.420 nan 0.000 0.225 92 P C 0.703 178.035 177.300 0.053 0.000 1.148 92 P CA 0.963 64.086 63.100 0.038 0.000 0.779 92 P CB -0.320 31.396 31.700 0.026 0.000 0.780 93 T N -4.777 109.808 114.554 0.051 0.000 3.214 93 T HA 0.181 4.635 4.350 0.173 0.000 0.264 93 T C 0.168 174.887 174.700 0.031 0.000 1.012 93 T CA -0.800 61.323 62.100 0.037 0.000 0.901 93 T CB -1.185 67.700 68.868 0.029 0.000 1.070 93 T HN -0.162 nan 8.240 nan 0.000 0.561 94 F N 2.952 122.850 119.950 -0.087 0.000 2.604 94 F HA 0.365 4.992 4.527 0.166 0.000 0.393 94 F C 1.468 177.228 175.800 -0.066 0.000 1.043 94 F CA 1.218 59.149 58.000 -0.115 0.000 1.227 94 F CB -0.299 38.642 39.000 -0.097 0.000 1.016 94 F HN 0.470 nan 8.300 nan 0.000 0.556 95 G N 3.782 112.122 108.800 -0.767 0.000 2.217 95 G HA2 -0.244 3.820 3.960 0.173 0.000 0.246 95 G HA3 -0.244 3.820 3.960 0.173 0.000 0.246 95 G C 0.378 175.257 174.900 -0.036 0.000 0.990 95 G CA 0.033 44.823 45.100 -0.517 0.000 0.627 95 G HN 0.602 nan 8.290 nan 0.000 0.522 96 K N 0.236 120.606 120.400 -0.049 0.000 2.126 96 K HA 0.615 5.039 4.320 0.173 0.000 0.257 96 K C -0.010 176.650 176.600 0.100 0.000 1.007 96 K CA -0.176 56.110 56.287 -0.001 0.000 0.928 96 K CB 1.053 33.524 32.500 -0.048 0.000 1.013 96 K HN 0.690 nan 8.250 nan 0.000 0.473 97 Y N -3.145 117.176 120.300 0.034 0.000 2.588 97 Y HA 0.604 5.257 4.550 0.172 0.000 0.343 97 Y C -0.884 175.039 175.900 0.038 0.000 1.065 97 Y CA -1.408 56.726 58.100 0.057 0.000 1.038 97 Y CB 0.904 39.389 38.460 0.042 0.000 1.297 97 Y HN 0.085 nan 8.280 nan 0.000 0.467 98 V N 2.330 122.378 119.914 0.224 0.000 2.513 98 V HA 0.479 4.703 4.120 0.173 0.000 0.299 98 V C -0.560 175.677 176.094 0.238 0.000 1.035 98 V CA -1.116 61.268 62.300 0.139 0.000 0.889 98 V CB 1.572 33.425 31.823 0.051 0.000 0.988 98 V HN 0.744 nan 8.190 nan 0.000 0.440 99 K N 2.797 123.319 120.400 0.205 0.000 2.221 99 K HA 0.866 5.290 4.320 0.173 0.000 0.258 99 K C -0.692 175.983 176.600 0.125 0.000 0.944 99 K CA -0.442 55.947 56.287 0.170 0.000 0.823 99 K CB 2.166 34.760 32.500 0.157 0.000 1.113 99 K HN 0.860 nan 8.250 nan 0.000 0.431 100 A N 2.437 125.338 122.820 0.135 0.000 2.459 100 A HA 0.253 4.677 4.320 0.173 0.000 0.296 100 A C -1.326 176.342 177.584 0.141 0.000 1.039 100 A CA -0.672 51.442 52.037 0.129 0.000 0.698 100 A CB 1.273 20.345 19.000 0.121 0.000 1.261 100 A HN 0.783 nan 8.150 nan 0.000 0.405 101 E N 2.576 122.855 120.200 0.132 0.000 2.152 101 E HA 0.498 4.952 4.350 0.173 0.000 0.285 101 E C -1.272 175.388 176.600 0.100 0.000 1.043 101 E CA -0.237 56.224 56.400 0.101 0.000 0.839 101 E CB 0.487 30.227 29.700 0.066 0.000 1.069 101 E HN 0.597 nan 8.360 nan 0.000 0.399 102 L N 5.480 126.737 121.223 0.057 0.000 2.305 102 L HA 0.445 4.889 4.340 0.173 0.000 0.284 102 L C -0.392 176.425 176.870 -0.087 0.000 1.013 102 L CA -0.811 54.044 54.840 0.025 0.000 0.819 102 L CB 1.080 43.162 42.059 0.039 0.000 1.227 102 L HN 0.611 nan 8.230 nan 0.000 0.417 103 N N 0.087 118.691 118.700 -0.161 0.000 2.902 103 N HA 0.179 5.023 4.740 0.173 0.000 0.268 103 N C 0.049 175.367 175.510 -0.320 0.000 1.450 103 N CA -0.992 51.929 53.050 -0.216 0.000 0.819 103 N CB 0.639 39.018 38.487 -0.180 0.000 1.540 103 N HN 0.525 nan 8.380 nan 0.000 0.545 104 E N -1.403 118.620 120.200 -0.295 0.000 2.427 104 E HA -0.116 4.338 4.350 0.173 0.000 0.196 104 E C 0.739 176.970 176.600 -0.614 0.000 1.028 104 E CA 0.667 56.857 56.400 -0.351 0.000 0.864 104 E CB 0.041 29.662 29.700 -0.131 0.000 0.813 104 E HN 0.729 nan 8.360 nan 0.000 0.514 105 E N 1.531 121.433 120.200 -0.497 0.000 2.140 105 E HA -0.121 4.333 4.350 0.173 0.000 0.191 105 E C 1.502 177.734 176.600 -0.614 0.000 0.973 105 E CA 1.242 57.352 56.400 -0.484 0.000 0.829 105 E CB 0.142 29.669 29.700 -0.288 0.000 0.781 105 E HN 0.417 nan 8.360 nan 0.000 0.466 106 N N -0.900 117.422 118.700 -0.629 0.000 2.409 106 N HA -0.111 4.733 4.740 0.173 0.000 0.174 106 N C 0.141 175.369 175.510 -0.471 0.000 1.037 106 N CA 0.822 53.432 53.050 -0.734 0.000 0.898 106 N CB -0.140 37.580 38.487 -1.279 0.000 1.010 106 N HN 0.120 nan 8.380 nan 0.000 0.445 107 H N -1.804 117.152 119.070 -0.191 0.000 3.047 107 H HA -0.180 4.479 4.556 0.172 0.000 0.263 107 H C -0.744 174.816 175.328 0.387 0.000 1.168 107 H CA 0.914 57.024 56.048 0.103 0.000 1.152 107 H CB -2.335 27.514 29.762 0.146 0.000 1.278 107 H HN 0.287 nan 8.280 nan 0.000 0.339 108 Y N 0.335 120.778 120.300 0.239 0.000 2.457 108 Y HA 0.259 4.912 4.550 0.172 0.000 0.341 108 Y C 1.408 177.500 175.900 0.321 0.000 1.240 108 Y CA 0.117 58.357 58.100 0.233 0.000 1.437 108 Y CB 0.381 38.919 38.460 0.130 0.000 1.328 108 Y HN 0.065 nan 8.280 nan 0.000 0.588 109 M N 2.816 122.674 119.600 0.431 0.000 2.602 109 M HA 0.450 5.034 4.480 0.173 0.000 0.312 109 M C -1.226 175.192 176.300 0.196 0.000 1.181 109 M CA -0.538 54.962 55.300 0.333 0.000 0.910 109 M CB 2.297 35.047 32.600 0.250 0.000 1.723 109 M HN 0.353 nan 8.290 nan 0.000 0.459 110 L N 2.471 123.786 121.223 0.154 0.000 2.319 110 L HA 0.412 4.856 4.340 0.173 0.000 0.281 110 L C -1.375 175.542 176.870 0.078 0.000 1.005 110 L CA -0.284 54.607 54.840 0.086 0.000 0.828 110 L CB 1.092 43.187 42.059 0.060 0.000 1.227 110 L HN 0.818 nan 8.230 nan 0.000 0.415 111 W N 8.005 129.208 121.300 -0.162 0.000 2.335 111 W HA 0.427 5.195 4.660 0.179 0.000 0.306 111 W C -1.552 174.831 176.519 -0.225 0.000 1.216 111 W CA -0.618 56.590 57.345 -0.228 0.000 1.237 111 W CB 1.031 30.285 29.460 -0.343 0.000 1.243 111 W HN 0.380 nan 8.180 nan 0.000 0.493 112 I N 9.603 129.662 120.570 -0.851 0.000 2.420 112 I HA 0.214 4.488 4.170 0.173 0.000 0.282 112 I C -1.989 173.301 176.117 -1.378 0.000 1.019 112 I CA -2.329 58.384 61.300 -0.978 0.000 1.130 112 I CB 1.559 39.283 38.000 -0.461 0.000 1.262 112 I HN 0.151 nan 8.210 nan 0.000 0.454 113 P HA 0.243 nan 4.420 nan 0.000 0.274 113 P C -2.546 174.512 177.300 -0.404 0.000 1.256 113 P CA -1.497 61.015 63.100 -0.981 0.000 0.795 113 P CB -0.304 31.096 31.700 -0.501 0.000 1.038 114 P HA 0.084 nan 4.420 nan 0.000 0.266 114 P C 0.857 177.860 177.300 -0.495 0.000 1.195 114 P CA 1.287 64.190 63.100 -0.329 0.000 0.768 114 P CB -0.099 31.401 31.700 -0.333 0.000 0.838 115 G N 0.429 108.632 108.800 -0.994 0.000 2.157 115 G HA2 -0.223 3.841 3.960 0.173 0.000 0.239 115 G HA3 -0.223 3.841 3.960 0.173 0.000 0.239 115 G C -0.258 174.218 174.900 -0.706 0.000 0.982 115 G CA -0.546 43.733 45.100 -1.368 0.000 0.650 115 G HN 0.365 nan 8.290 nan 0.000 0.527 116 F N 1.139 120.859 119.950 -0.384 0.000 2.450 116 F HA 0.764 5.386 4.527 0.159 0.000 0.332 116 F C 0.613 176.359 175.800 -0.091 0.000 1.093 116 F CA -0.602 57.263 58.000 -0.225 0.000 1.003 116 F CB 2.008 40.893 39.000 -0.192 0.000 1.151 116 F HN 0.281 nan 8.300 nan 0.000 0.474 117 A N 2.690 125.552 122.820 0.069 0.000 2.289 117 A HA 0.327 4.751 4.320 0.173 0.000 0.298 117 A C -0.814 176.924 177.584 0.256 0.000 1.208 117 A CA -0.331 51.818 52.037 0.187 0.000 0.845 117 A CB -0.030 19.014 19.000 0.074 0.000 1.125 117 A HN 0.866 nan 8.150 nan 0.000 0.517 118 H N 1.946 121.135 119.070 0.198 0.000 2.466 118 H HA 0.654 5.305 4.556 0.157 0.000 0.338 118 H C -0.149 175.268 175.328 0.148 0.000 1.091 118 H CA 0.104 56.264 56.048 0.186 0.000 1.207 118 H CB 1.619 31.503 29.762 0.202 0.000 1.466 118 H HN 0.820 nan 8.280 nan 0.000 0.493 119 G N 3.632 112.176 108.800 -0.427 0.000 2.692 119 G HA2 0.475 4.539 3.960 0.173 0.000 0.291 119 G HA3 0.475 4.539 3.960 0.173 0.000 0.291 119 G C -1.931 172.926 174.900 -0.071 0.000 1.423 119 G CA -0.802 44.039 45.100 -0.432 0.000 0.843 119 G HN 0.594 nan 8.290 nan 0.000 0.486 120 F N -1.645 118.170 119.950 -0.225 0.000 2.645 120 F HA 0.822 5.449 4.527 0.165 0.000 0.310 120 F C -0.809 174.714 175.800 -0.463 0.000 1.102 120 F CA -1.342 56.599 58.000 -0.098 0.000 0.952 120 F CB 2.126 41.113 39.000 -0.021 0.000 1.326 120 F HN 0.592 nan 8.300 nan 0.000 0.456 121 Q N 1.959 121.669 119.800 -0.150 0.000 2.316 121 Q HA 0.735 5.179 4.340 0.173 0.000 0.264 121 Q C -0.954 175.108 176.000 0.104 0.000 0.987 121 Q CA -1.119 54.526 55.803 -0.263 0.000 0.852 121 Q CB 2.038 30.593 28.738 -0.304 0.000 1.287 121 Q HN 1.103 nan 8.270 nan 0.000 0.448 122 A N 4.995 127.861 122.820 0.077 0.000 2.451 122 A HA 0.185 4.609 4.320 0.173 0.000 0.266 122 A C 0.471 178.057 177.584 0.004 0.000 1.119 122 A CA -0.113 51.964 52.037 0.067 0.000 0.786 122 A CB 0.015 19.017 19.000 0.002 0.000 1.061 122 A HN 0.996 nan 8.150 nan 0.000 0.503 123 L N 1.331 122.563 121.223 0.015 0.000 2.509 123 L HA 0.139 4.583 4.340 0.173 0.000 0.222 123 L C 0.840 177.707 176.870 -0.005 0.000 1.123 123 L CA 0.610 55.458 54.840 0.013 0.000 0.856 123 L CB -0.514 41.559 42.059 0.025 0.000 0.985 123 L HN 0.965 nan 8.230 nan 0.000 0.456 124 E N -2.411 117.779 120.200 -0.018 0.000 2.442 124 E HA 0.204 4.657 4.350 0.173 0.000 0.278 124 E C -1.493 175.086 176.600 -0.034 0.000 1.082 124 E CA -1.043 55.347 56.400 -0.017 0.000 0.861 124 E CB 0.419 30.117 29.700 -0.003 0.000 1.462 124 E HN -0.250 nan 8.360 nan 0.000 0.458 125 D N 0.798 121.194 120.400 -0.008 0.000 2.520 125 D HA 0.251 4.995 4.640 0.173 0.000 0.243 125 D C -0.924 175.406 176.300 0.050 0.000 1.160 125 D CA 0.758 54.756 54.000 -0.003 0.000 0.877 125 D CB 0.618 41.543 40.800 0.209 0.000 1.150 125 D HN 0.336 nan 8.370 nan 0.000 0.494 126 S N 1.523 117.188 115.700 -0.057 0.000 2.547 126 S HA 0.523 5.097 4.470 0.173 0.000 0.281 126 S C -0.135 174.508 174.600 0.072 0.000 1.118 126 S CA -0.724 57.476 58.200 -0.001 0.000 0.947 126 S CB 1.258 64.404 63.200 -0.089 0.000 1.053 126 S HN 0.253 nan 8.310 nan 0.000 0.482 127 I N 2.567 123.193 120.570 0.092 0.000 2.331 127 I HA 0.436 4.710 4.170 0.173 0.000 0.292 127 I C -0.731 175.327 176.117 -0.097 0.000 0.998 127 I CA -0.509 60.842 61.300 0.085 0.000 1.267 127 I CB 1.280 39.335 38.000 0.091 0.000 1.386 127 I HN 0.251 nan 8.210 nan 0.000 0.476 128 V N 7.121 126.946 119.914 -0.149 0.000 2.495 128 V HA 0.450 4.674 4.120 0.173 0.000 0.298 128 V C -0.023 175.877 176.094 -0.322 0.000 1.031 128 V CA -0.684 61.392 62.300 -0.373 0.000 0.871 128 V CB 2.057 33.442 31.823 -0.731 0.000 0.988 128 V HN 0.394 nan 8.190 nan 0.000 0.432 129 I N 4.687 125.075 120.570 -0.303 0.000 2.354 129 I HA 0.414 4.688 4.170 0.173 0.000 0.292 129 I C -1.000 174.873 176.117 -0.407 0.000 0.989 129 I CA -0.549 60.592 61.300 -0.264 0.000 1.188 129 I CB 1.208 39.098 38.000 -0.183 0.000 1.342 129 I HN 0.538 nan 8.210 nan 0.000 0.457 130 Y N 5.582 125.732 120.300 -0.250 0.000 2.342 130 Y HA 0.457 5.122 4.550 0.192 0.000 0.338 130 Y C -0.356 175.400 175.900 -0.241 0.000 0.965 130 Y CA -1.086 56.923 58.100 -0.152 0.000 1.159 130 Y CB 0.690 39.131 38.460 -0.031 0.000 1.157 130 Y HN 0.257 nan 8.280 nan 0.000 0.486 131 F N 4.304 124.398 119.950 0.241 0.000 2.371 131 F HA 0.485 5.115 4.527 0.172 0.000 0.363 131 F C 0.071 175.997 175.800 0.211 0.000 1.122 131 F CA -0.718 57.407 58.000 0.208 0.000 1.129 131 F CB 0.458 39.549 39.000 0.151 0.000 1.173 131 F HN 0.287 nan 8.300 nan 0.000 0.489 132 I N 2.977 123.754 120.570 0.345 0.000 2.412 132 I HA 0.414 4.688 4.170 0.173 0.000 0.296 132 I C 0.238 176.530 176.117 0.291 0.000 0.987 132 I CA -0.502 60.972 61.300 0.290 0.000 1.180 132 I CB 1.922 40.055 38.000 0.222 0.000 1.340 132 I HN 0.612 nan 8.210 nan 0.000 0.455 133 T N 0.015 114.771 114.554 0.336 0.000 2.942 133 T HA 0.589 5.043 4.350 0.173 0.000 0.289 133 T C 0.259 175.187 174.700 0.381 0.000 1.044 133 T CA -0.173 62.108 62.100 0.301 0.000 1.023 133 T CB 1.825 70.880 68.868 0.312 0.000 1.123 133 T HN 0.890 nan 8.240 nan 0.000 0.512 134 H N -0.251 118.911 119.070 0.153 0.000 4.806 134 H HA -0.156 4.506 4.556 0.176 0.000 0.061 134 H C 0.038 175.427 175.328 0.103 0.000 0.604 134 H CA 2.023 58.148 56.048 0.129 0.000 0.938 134 H CB -1.347 28.504 29.762 0.148 0.000 0.431 134 H HN 0.733 nan 8.280 nan 0.000 0.803 135 N N 1.329 120.177 118.700 0.247 0.000 2.277 135 N HA 0.228 5.072 4.740 0.173 0.000 0.286 135 N C -1.098 174.500 175.510 0.147 0.000 1.140 135 N CA -0.601 52.540 53.050 0.150 0.000 0.799 135 N CB 2.467 41.015 38.487 0.103 0.000 1.596 135 N HN 0.315 nan 8.380 nan 0.000 0.473 136 E N 0.470 120.738 120.200 0.112 0.000 2.404 136 E HA -0.033 4.421 4.350 0.173 0.000 0.261 136 E C -0.484 176.207 176.600 0.151 0.000 1.074 136 E CA -0.067 56.408 56.400 0.125 0.000 0.917 136 E CB 1.004 30.753 29.700 0.082 0.000 0.965 136 E HN 0.450 nan 8.360 nan 0.000 0.433 137 Y N 2.070 122.392 120.300 0.037 0.000 2.697 137 Y HA 0.032 4.617 4.550 0.059 0.000 0.349 137 Y C -0.455 175.450 175.900 0.008 0.000 1.120 137 Y CA 0.106 58.214 58.100 0.013 0.000 1.468 137 Y CB 0.346 38.797 38.460 -0.015 0.000 1.182 137 Y HN 0.242 nan 8.280 nan 0.000 0.525 138 S N 8.228 123.837 115.700 -0.152 0.000 2.689 138 S HA 0.298 4.872 4.470 0.173 0.000 0.274 138 S C -1.958 172.579 174.600 -0.106 0.000 1.176 138 S CA -1.283 56.788 58.200 -0.216 0.000 1.014 138 S CB 1.467 64.621 63.200 -0.077 0.000 1.071 138 S HN 0.635 nan 8.310 nan 0.000 0.478 139 P HA 0.124 nan 4.420 nan 0.000 0.223 139 P C -1.892 175.375 177.300 -0.055 0.000 1.151 139 P CA 0.561 63.597 63.100 -0.108 0.000 0.787 139 P CB -1.225 30.384 31.700 -0.150 0.000 0.788 140 P HA 0.077 nan 4.420 nan 0.000 0.249 140 P C 0.059 177.240 177.300 -0.198 0.000 1.686 140 P CA 0.660 63.703 63.100 -0.095 0.000 0.873 140 P CB -0.785 30.862 31.700 -0.088 0.000 1.828 141 H N -1.712 117.331 119.070 -0.045 0.000 3.412 141 H HA 0.242 4.885 4.556 0.144 0.000 0.233 141 H C 0.286 175.584 175.328 -0.050 0.000 0.953 141 H CA 0.015 56.045 56.048 -0.031 0.000 1.049 141 H CB 1.034 30.795 29.762 -0.002 0.000 1.406 141 H HN -0.032 nan 8.280 nan 0.000 0.557 142 E N 1.194 121.387 120.200 -0.012 0.000 2.593 142 E HA 0.119 4.573 4.350 0.173 0.000 0.363 142 E C -1.169 175.346 176.600 -0.142 0.000 1.059 142 E CA -0.035 56.352 56.400 -0.020 0.000 0.751 142 E CB 0.316 30.025 29.700 0.015 0.000 1.428 142 E HN 0.324 nan 8.360 nan 0.000 0.396 143 R N -0.259 120.038 120.500 -0.338 0.000 2.943 143 R HA 0.809 5.253 4.340 0.173 0.000 0.246 143 R C -0.184 175.834 176.300 -0.470 0.000 1.201 143 R CA -0.518 55.298 56.100 -0.474 0.000 1.056 143 R CB 1.624 31.536 30.300 -0.646 0.000 1.243 143 R HN 0.492 nan 8.270 nan 0.000 0.498 144 c N -0.974 117.521 118.600 -0.175 0.000 3.239 144 c HA 0.706 5.380 4.570 0.173 0.000 0.329 144 c C -0.417 173.852 174.090 0.300 0.000 1.252 144 c CA -1.198 55.239 56.329 0.179 0.000 1.323 144 c CB 0.113 42.783 42.510 0.266 0.000 1.663 144 c HN 0.956 nan 8.230 nan 0.000 0.487 145 I N 0.156 120.917 120.570 0.318 0.000 2.648 145 I HA 0.712 4.986 4.170 0.173 0.000 0.304 145 I C 0.284 176.488 176.117 0.144 0.000 1.009 145 I CA -0.117 61.285 61.300 0.170 0.000 1.114 145 I CB 1.824 39.841 38.000 0.028 0.000 1.293 145 I HN 0.881 nan 8.210 nan 0.000 0.449 146 S N 3.244 119.015 115.700 0.118 0.000 2.558 146 S HA -0.022 4.552 4.470 0.173 0.000 0.293 146 S C 0.929 175.617 174.600 0.147 0.000 1.292 146 S CA 0.244 58.526 58.200 0.137 0.000 1.063 146 S CB 0.115 63.343 63.200 0.048 0.000 0.831 146 S HN 0.752 nan 8.310 nan 0.000 0.499 147 Y N 3.641 124.022 120.300 0.135 0.000 2.315 147 Y HA -0.064 4.587 4.550 0.169 0.000 0.288 147 Y C 2.120 178.232 175.900 0.353 0.000 1.154 147 Y CA 1.331 59.590 58.100 0.265 0.000 1.229 147 Y CB -1.368 37.168 38.460 0.126 0.000 0.980 147 Y HN 0.662 nan 8.280 nan 0.000 0.540 148 S N -1.332 113.884 115.700 -0.807 0.000 2.515 148 S HA -0.217 4.357 4.470 0.173 0.000 0.231 148 S C 1.716 176.161 174.600 -0.258 0.000 0.987 148 S CA 0.509 58.324 58.200 -0.641 0.000 0.936 148 S CB -1.241 61.550 63.200 -0.682 0.000 0.766 148 S HN 0.625 nan 8.310 nan 0.000 0.528 149 Y N 2.049 122.202 120.300 -0.245 0.000 2.256 149 Y HA 0.117 4.774 4.550 0.179 0.000 0.288 149 Y C 0.602 176.299 175.900 -0.338 0.000 1.155 149 Y CA 0.681 58.646 58.100 -0.225 0.000 1.203 149 Y CB 0.018 38.375 38.460 -0.172 0.000 0.980 149 Y HN 0.211 nan 8.280 nan 0.000 0.530 150 I N 1.307 121.618 120.570 -0.432 0.000 2.460 150 I HA 0.119 4.393 4.170 0.173 0.000 0.298 150 I C -0.632 174.977 176.117 -0.848 0.000 0.989 150 I CA -0.818 59.970 61.300 -0.852 0.000 1.173 150 I CB 1.214 38.448 38.000 -1.276 0.000 1.338 150 I HN -0.012 nan 8.210 nan 0.000 0.456 151 D N 5.717 125.691 120.400 -0.711 0.000 2.339 151 D HA 0.162 4.906 4.640 0.173 0.000 0.241 151 D C -0.668 175.355 176.300 -0.461 0.000 1.183 151 D CA 0.089 53.827 54.000 -0.436 0.000 0.859 151 D CB 0.566 41.210 40.800 -0.260 0.000 1.067 151 D HN 0.267 nan 8.370 nan 0.000 0.484 152 W N 2.719 123.991 121.300 -0.048 0.000 2.438 152 W HA 0.256 5.015 4.660 0.166 0.000 0.324 152 W C -0.826 175.686 176.519 -0.011 0.000 1.119 152 W CA -1.622 55.711 57.345 -0.021 0.000 1.221 152 W CB 0.634 30.097 29.460 0.005 0.000 1.253 152 W HN 0.286 nan 8.180 nan 0.000 0.555 153 P HA -0.059 nan 4.420 nan 0.000 0.221 153 P C 0.099 177.465 177.300 0.109 0.000 1.150 153 P CA 1.274 64.450 63.100 0.127 0.000 0.800 153 P CB 0.660 32.426 31.700 0.110 0.000 0.787 154 I N 1.055 121.701 120.570 0.127 0.000 2.321 154 I HA 0.134 4.408 4.170 0.173 0.000 0.291 154 I C 1.725 177.886 176.117 0.073 0.000 0.998 154 I CA -0.706 60.637 61.300 0.071 0.000 1.227 154 I CB 1.756 39.775 38.000 0.032 0.000 1.368 154 I HN -0.149 nan 8.210 nan 0.000 0.466 155 K N 3.709 124.142 120.400 0.055 0.000 2.217 155 K HA -0.009 4.415 4.320 0.173 0.000 0.202 155 K C 0.158 176.776 176.600 0.030 0.000 1.051 155 K CA 0.895 57.215 56.287 0.055 0.000 0.952 155 K CB 0.020 32.545 32.500 0.042 0.000 0.736 155 K HN 0.408 nan 8.250 nan 0.000 0.453 156 E N 2.142 122.346 120.200 0.006 0.000 1.852 156 E HA 0.102 4.556 4.350 0.173 0.000 0.276 156 E C -1.128 175.441 176.600 -0.052 0.000 1.163 156 E CA -0.179 56.210 56.400 -0.018 0.000 1.117 156 E CB 0.752 30.440 29.700 -0.019 0.000 1.124 156 E HN 0.037 nan 8.360 nan 0.000 0.458 157 V N 3.284 123.161 119.914 -0.061 0.000 2.583 157 V HA 0.219 4.443 4.120 0.173 0.000 0.287 157 V C 0.367 176.359 176.094 -0.170 0.000 1.051 157 V CA -0.256 61.961 62.300 -0.139 0.000 1.010 157 V CB 0.695 32.444 31.823 -0.123 0.000 0.988 157 V HN 0.475 nan 8.190 nan 0.000 0.478 158 I N 6.135 126.571 120.570 -0.224 0.000 2.418 158 I HA 0.602 4.876 4.170 0.173 0.000 0.287 158 I C -0.524 175.423 176.117 -0.284 0.000 1.008 158 I CA -0.247 60.928 61.300 -0.209 0.000 1.104 158 I CB 1.719 39.621 38.000 -0.163 0.000 1.264 158 I HN 0.493 nan 8.210 nan 0.000 0.438 159 I N 4.789 125.197 120.570 -0.269 0.000 2.752 159 I HA 0.337 4.611 4.170 0.173 0.000 0.295 159 I C 0.041 176.036 176.117 -0.204 0.000 1.219 159 I CA -0.292 60.816 61.300 -0.318 0.000 1.030 159 I CB 2.231 39.919 38.000 -0.520 0.000 1.259 159 I HN 0.711 nan 8.210 nan 0.000 0.423 160 S N 3.967 119.569 115.700 -0.163 0.000 2.572 160 S HA 0.095 4.669 4.470 0.173 0.000 0.279 160 S C 0.633 175.187 174.600 -0.076 0.000 1.341 160 S CA -0.316 57.828 58.200 -0.094 0.000 1.043 160 S CB 1.031 64.195 63.200 -0.059 0.000 0.887 160 S HN 0.672 nan 8.310 nan 0.000 0.516 161 D N 2.024 122.395 120.400 -0.048 0.000 2.149 161 D HA -0.137 4.607 4.640 0.173 0.000 0.194 161 D C 1.754 178.047 176.300 -0.011 0.000 1.001 161 D CA 1.617 55.601 54.000 -0.027 0.000 0.849 161 D CB -0.195 40.595 40.800 -0.017 0.000 0.939 161 D HN 0.681 nan 8.370 nan 0.000 0.449 162 K N 0.198 120.593 120.400 -0.008 0.000 2.032 162 K HA -0.146 4.278 4.320 0.173 0.000 0.209 162 K C 1.620 178.239 176.600 0.031 0.000 1.048 162 K CA 1.258 57.550 56.287 0.009 0.000 0.927 162 K CB -0.017 32.486 32.500 0.006 0.000 0.712 162 K HN 0.077 nan 8.250 nan 0.000 0.441 163 D N 0.603 121.015 120.400 0.021 0.000 2.224 163 D HA -0.100 4.644 4.640 0.173 0.000 0.205 163 D C 1.676 178.012 176.300 0.061 0.000 0.965 163 D CA 0.555 54.582 54.000 0.045 0.000 0.852 163 D CB -0.004 40.776 40.800 -0.033 0.000 0.947 163 D HN -0.001 nan 8.370 nan 0.000 0.494 164 L N 1.042 122.274 121.223 0.015 0.000 2.275 164 L HA -0.097 4.347 4.340 0.173 0.000 0.215 164 L C 1.715 178.645 176.870 0.101 0.000 1.119 164 L CA 1.263 56.146 54.840 0.071 0.000 0.790 164 L CB -0.237 41.827 42.059 0.009 0.000 0.919 164 L HN -0.021 nan 8.230 nan 0.000 0.443 165 Q N -1.689 118.153 119.800 0.070 0.000 2.403 165 Q HA 0.097 4.541 4.340 0.173 0.000 0.203 165 Q C 0.652 176.697 176.000 0.076 0.000 0.932 165 Q CA 0.004 55.846 55.803 0.064 0.000 0.945 165 Q CB -0.919 27.842 28.738 0.039 0.000 1.045 165 Q HN 0.378 nan 8.270 nan 0.000 0.511 166 c N 5.096 123.758 118.600 0.103 0.000 2.634 166 c HA 0.161 4.835 4.570 0.173 0.000 0.418 166 c C -1.465 172.687 174.090 0.103 0.000 1.373 166 c CA -0.997 55.400 56.329 0.112 0.000 1.756 166 c CB -0.323 42.278 42.510 0.153 0.000 2.589 166 c HN 0.344 nan 8.230 nan 0.000 0.602 167 P HA 0.171 nan 4.420 nan 0.000 0.274 167 P C -0.159 177.185 177.300 0.074 0.000 1.256 167 P CA -0.036 63.109 63.100 0.074 0.000 0.795 167 P CB 0.394 32.136 31.700 0.069 0.000 1.038 168 S N 0.329 116.063 115.700 0.057 0.000 2.608 168 S HA 0.027 4.601 4.470 0.173 0.000 0.261 168 S C 1.364 175.980 174.600 0.026 0.000 1.314 168 S CA -0.557 57.671 58.200 0.046 0.000 0.992 168 S CB -0.209 63.020 63.200 0.049 0.000 0.935 168 S HN 0.388 nan 8.310 nan 0.000 0.564 169 L N 0.916 122.115 121.223 -0.039 0.000 2.013 169 L HA -0.108 4.335 4.340 0.173 0.000 0.212 169 L C 2.371 179.254 176.870 0.023 0.000 1.073 169 L CA 2.118 56.880 54.840 -0.131 0.000 0.753 169 L CB -1.238 40.565 42.059 -0.427 0.000 0.890 169 L HN 0.889 nan 8.230 nan 0.000 0.432 170 E N -0.838 119.396 120.200 0.056 0.000 2.150 170 E HA -0.144 4.310 4.350 0.173 0.000 0.193 170 E C 1.818 178.461 176.600 0.071 0.000 0.985 170 E CA 0.984 57.436 56.400 0.087 0.000 0.814 170 E CB 0.048 29.794 29.700 0.075 0.000 0.752 170 E HN 0.384 nan 8.360 nan 0.000 0.466 171 K N -0.191 120.246 120.400 0.061 0.000 2.361 171 K HA 0.244 4.668 4.320 0.173 0.000 0.194 171 K C 0.391 177.031 176.600 0.068 0.000 1.032 171 K CA 0.133 56.454 56.287 0.056 0.000 1.048 171 K CB 0.772 33.300 32.500 0.048 0.000 0.842 171 K HN 0.014 nan 8.250 nan 0.000 0.526 172 A N 2.028 124.901 122.820 0.090 0.000 2.351 172 A HA 0.124 4.548 4.320 0.173 0.000 0.257 172 A C -0.250 177.416 177.584 0.137 0.000 1.087 172 A CA -0.270 51.845 52.037 0.130 0.000 0.798 172 A CB 0.258 19.365 19.000 0.177 0.000 1.033 172 A HN 0.145 nan 8.150 nan 0.000 0.488 173 E N 1.131 121.422 120.200 0.152 0.000 2.052 173 E HA 0.351 4.805 4.350 0.173 0.000 0.283 173 E C 0.068 176.817 176.600 0.249 0.000 1.071 173 E CA -0.370 56.112 56.400 0.136 0.000 0.851 173 E CB 0.694 30.444 29.700 0.083 0.000 1.066 173 E HN 0.530 nan 8.360 nan 0.000 0.396 174 V N 0.330 120.358 119.914 0.188 0.000 3.369 174 V HA 0.486 4.710 4.120 0.173 0.000 0.301 174 V C 0.065 176.266 176.094 0.179 0.000 1.184 174 V CA -1.047 61.375 62.300 0.204 0.000 1.013 174 V CB 0.520 32.435 31.823 0.153 0.000 1.230 174 V HN 0.381 nan 8.190 nan 0.000 0.464 175 F N 1.187 121.132 119.950 -0.008 0.000 2.418 175 F HA 0.350 4.951 4.527 0.124 0.000 0.341 175 F C 1.042 176.815 175.800 -0.044 0.000 1.120 175 F CA 0.110 58.108 58.000 -0.004 0.000 1.232 175 F CB 0.454 39.418 39.000 -0.060 0.000 1.175 175 F HN 0.635 nan 8.300 nan 0.000 0.569 176 D N 0.000 120.368 120.400 -0.053 0.000 6.856 176 D HA 0.000 4.744 4.640 0.173 0.000 0.175 176 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 176 D CB 0.000 40.744 40.800 -0.093 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683