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_F 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 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 P HA 0.164 nan 4.420 nan 0.000 0.244 2 P C -0.919 175.950 177.300 -0.719 0.000 1.211 2 P CA 0.895 63.783 63.100 -0.353 0.000 0.760 2 P CB -0.206 31.221 31.700 -0.455 0.000 0.961 3 F N -0.119 119.806 119.950 -0.041 0.000 2.578 3 F HA 0.359 4.886 4.527 0.001 0.000 0.311 3 F C 0.413 176.031 175.800 -0.303 0.000 1.094 3 F CA -1.092 56.747 58.000 -0.268 0.000 0.923 3 F CB 1.725 40.421 39.000 -0.506 0.000 1.230 3 F HN -0.342 nan 8.300 nan 0.000 0.450 4 E N 2.494 122.570 120.200 -0.208 0.000 2.175 4 E HA 0.413 4.763 4.350 0.001 0.000 0.278 4 E C -1.408 174.950 176.600 -0.403 0.000 0.969 4 E CA -0.487 55.809 56.400 -0.174 0.000 0.796 4 E CB 1.969 31.600 29.700 -0.115 0.000 1.104 4 E HN 0.319 nan 8.360 nan 0.000 0.395 5 F N 0.975 120.881 119.950 -0.074 0.000 2.458 5 F HA 0.286 4.814 4.527 0.000 0.000 0.336 5 F C 0.699 176.438 175.800 -0.101 0.000 1.114 5 F CA -0.737 57.188 58.000 -0.125 0.000 0.987 5 F CB 1.629 40.531 39.000 -0.163 0.000 1.130 5 F HN 0.281 nan 8.300 nan 0.000 0.458 6 E N 2.887 123.111 120.200 0.040 0.000 2.220 6 E HA 0.317 4.667 4.350 0.001 0.000 0.256 6 E C -1.283 175.331 176.600 0.023 0.000 0.881 6 E CA -0.837 55.569 56.400 0.010 0.000 0.766 6 E CB 0.704 30.375 29.700 -0.047 0.000 1.187 6 E HN 0.679 nan 8.360 nan 0.000 0.419 7 N N 4.411 123.128 118.700 0.028 0.000 2.468 7 N HA 0.075 4.815 4.740 0.001 0.000 0.265 7 N C 0.382 175.898 175.510 0.010 0.000 1.199 7 N CA 0.204 53.268 53.050 0.024 0.000 0.928 7 N CB 0.837 39.335 38.487 0.019 0.000 1.059 7 N HN 0.488 nan 8.380 nan 0.000 0.467 8 L N 1.584 122.810 121.223 0.004 0.000 2.693 8 L HA 0.364 4.705 4.340 0.001 0.000 0.235 8 L C 0.754 177.619 176.870 -0.008 0.000 1.127 8 L CA -0.265 54.573 54.840 -0.004 0.000 0.914 8 L CB -0.496 41.559 42.059 -0.006 0.000 1.193 8 L HN 0.821 nan 8.230 nan 0.000 0.502 9 G N -0.456 108.343 108.800 -0.000 0.000 2.640 9 G HA2 -0.095 3.866 3.960 0.001 0.000 0.686 9 G HA3 -0.095 3.866 3.960 0.001 0.000 0.686 9 G C 0.091 175.008 174.900 0.029 0.000 1.229 9 G CA -0.436 44.672 45.100 0.012 0.000 0.796 9 G HN 0.112 nan 8.290 nan 0.000 0.654 10 M N -0.477 119.163 119.600 0.067 0.000 2.875 10 M HA -0.230 4.250 4.480 0.001 0.000 0.178 10 M C 1.781 178.163 176.300 0.137 0.000 0.644 10 M CA 2.325 57.715 55.300 0.149 0.000 0.665 10 M CB -1.642 31.137 32.600 0.298 0.000 2.406 10 M HN 2.929 nan 8.290 nan 0.000 0.333 11 G N -0.359 108.471 108.800 0.049 0.000 2.179 11 G HA2 -0.173 3.787 3.960 0.001 0.000 0.220 11 G HA3 -0.173 3.787 3.960 0.001 0.000 0.220 11 G C -0.072 174.801 174.900 -0.046 0.000 0.990 11 G CA -0.056 45.070 45.100 0.043 0.000 0.646 11 G HN 0.435 nan 8.290 nan 0.000 0.517 12 I N 1.596 122.076 120.570 -0.149 0.000 2.416 12 I HA 0.424 4.595 4.170 0.001 0.000 0.288 12 I C 0.721 176.836 176.117 -0.004 0.000 1.051 12 I CA -0.602 60.576 61.300 -0.204 0.000 1.375 12 I CB 0.724 38.574 38.000 -0.250 0.000 1.407 12 I HN 0.063 nan 8.210 nan 0.000 0.516 13 I N 6.784 127.419 120.570 0.109 0.000 2.436 13 I HA 0.233 4.404 4.170 0.001 0.000 0.289 13 I C -0.387 175.786 176.117 0.094 0.000 1.010 13 I CA -0.888 60.496 61.300 0.140 0.000 1.098 13 I CB 2.109 40.240 38.000 0.217 0.000 1.266 13 I HN 0.287 nan 8.210 nan 0.000 0.434 14 L N 8.427 129.665 121.223 0.024 0.000 2.281 14 L HA 0.487 4.827 4.340 0.001 0.000 0.285 14 L C -0.558 176.226 176.870 -0.144 0.000 1.074 14 L CA 0.298 55.113 54.840 -0.042 0.000 0.817 14 L CB 0.291 42.305 42.059 -0.075 0.000 1.168 14 L HN 0.373 nan 8.230 nan 0.000 0.434 15 I N 5.556 126.027 120.570 -0.165 0.000 2.354 15 I HA 0.369 4.539 4.170 0.001 0.000 0.292 15 I C -0.275 175.681 176.117 -0.268 0.000 0.989 15 I CA -0.609 60.498 61.300 -0.322 0.000 1.188 15 I CB 1.060 38.861 38.000 -0.332 0.000 1.342 15 I HN 0.508 nan 8.210 nan 0.000 0.457 16 K N 7.683 127.878 120.400 -0.341 0.000 2.507 16 K HA 0.441 4.761 4.320 0.001 0.000 0.253 16 K C -2.647 173.939 176.600 -0.023 0.000 0.969 16 K CA -1.610 54.535 56.287 -0.236 0.000 0.908 16 K CB 1.666 33.889 32.500 -0.462 0.000 1.127 16 K HN 0.267 nan 8.250 nan 0.000 0.437 17 P HA 0.147 nan 4.420 nan 0.000 0.278 17 P C -1.054 176.134 177.300 -0.187 0.000 1.258 17 P CA -0.697 62.392 63.100 -0.017 0.000 0.811 17 P CB 0.943 32.697 31.700 0.089 0.000 1.063 18 K N 0.957 121.114 120.400 -0.404 0.000 2.285 18 K HA 0.352 4.672 4.320 0.001 0.000 0.286 18 K C -0.868 175.297 176.600 -0.724 0.000 1.072 18 K CA -0.512 55.466 56.287 -0.515 0.000 0.913 18 K CB 0.169 32.351 32.500 -0.529 0.000 1.067 18 K HN 0.164 nan 8.250 nan 0.000 0.479 19 V N 5.852 125.401 119.914 -0.609 0.000 2.427 19 V HA 0.387 4.508 4.120 0.001 0.000 0.286 19 V C -0.648 175.113 176.094 -0.555 0.000 1.034 19 V CA -0.644 61.370 62.300 -0.477 0.000 0.893 19 V CB 0.957 32.620 31.823 -0.267 0.000 0.982 19 V HN 0.590 nan 8.190 nan 0.000 0.452 20 F N 6.040 126.065 119.950 0.125 0.000 2.366 20 F HA 0.471 4.998 4.527 0.000 0.000 0.366 20 F C -2.156 173.762 175.800 0.196 0.000 1.096 20 F CA -2.243 55.845 58.000 0.147 0.000 1.060 20 F CB 1.612 40.716 39.000 0.174 0.000 1.282 20 F HN 0.334 nan 8.300 nan 0.000 0.450 21 P HA 0.342 nan 4.420 nan 0.000 0.281 21 P C -1.213 176.213 177.300 0.211 0.000 1.249 21 P CA -0.234 63.026 63.100 0.267 0.000 0.810 21 P CB 1.964 33.763 31.700 0.166 0.000 1.008 22 D N -0.379 120.131 120.400 0.183 0.000 2.838 22 D HA 0.126 4.766 4.640 0.001 0.000 0.334 22 D C 0.893 177.251 176.300 0.097 0.000 1.315 22 D CA -0.764 53.306 54.000 0.117 0.000 0.917 22 D CB 0.213 41.066 40.800 0.088 0.000 1.435 22 D HN 0.282 nan 8.370 nan 0.000 0.517 23 K N -0.084 120.354 120.400 0.064 0.000 2.211 23 K HA -0.095 4.226 4.320 0.001 0.000 0.204 23 K C 1.524 178.155 176.600 0.052 0.000 1.047 23 K CA 0.915 57.233 56.287 0.052 0.000 0.935 23 K CB -0.103 32.417 32.500 0.033 0.000 0.728 23 K HN 0.239 nan 8.250 nan 0.000 0.452 24 R N 0.565 121.095 120.500 0.049 0.000 2.148 24 R HA 0.058 4.398 4.340 0.001 0.000 0.223 24 R C 1.230 177.550 176.300 0.032 0.000 1.088 24 R CA 0.833 56.952 56.100 0.032 0.000 0.985 24 R CB 0.114 30.426 30.300 0.020 0.000 0.880 24 R HN 0.568 nan 8.270 nan 0.000 0.451 25 G N -0.067 108.778 108.800 0.075 0.000 2.152 25 G HA2 0.008 3.969 3.960 0.001 0.000 0.058 25 G HA3 0.008 3.969 3.960 0.001 0.000 0.058 25 G C -1.238 173.800 174.900 0.231 0.000 0.966 25 G CA -0.308 44.842 45.100 0.083 0.000 1.149 25 G HN 0.229 nan 8.290 nan 0.000 0.402 26 F N -1.517 118.498 119.950 0.109 0.000 2.713 26 F HA 0.872 5.399 4.527 0.001 0.000 0.311 26 F C -1.579 174.337 175.800 0.193 0.000 1.141 26 F CA -1.822 56.261 58.000 0.139 0.000 0.939 26 F CB 1.595 40.649 39.000 0.090 0.000 1.325 26 F HN 0.844 nan 8.300 nan 0.000 0.453 27 F N 3.350 123.488 119.950 0.313 0.000 2.578 27 F HA 0.843 5.370 4.527 0.000 0.000 0.311 27 F C -1.918 174.004 175.800 0.203 0.000 1.094 27 F CA -1.139 56.978 58.000 0.196 0.000 0.923 27 F CB 1.996 41.094 39.000 0.164 0.000 1.230 27 F HN 0.804 nan 8.300 nan 0.000 0.450 28 L N 1.703 122.464 121.223 -0.770 0.000 2.466 28 L HA 0.650 4.990 4.340 0.001 0.000 0.258 28 L C -1.562 174.778 176.870 -0.883 0.000 0.973 28 L CA -1.016 53.427 54.840 -0.661 0.000 0.826 28 L CB 2.238 44.091 42.059 -0.343 0.000 1.372 28 L HN 0.562 nan 8.230 nan 0.000 0.409 29 E N 1.229 121.131 120.200 -0.496 0.000 2.259 29 E HA 0.279 4.629 4.350 0.001 0.000 0.281 29 E C 0.074 176.589 176.600 -0.143 0.000 1.037 29 E CA -0.507 55.724 56.400 -0.282 0.000 0.854 29 E CB 2.530 32.169 29.700 -0.101 0.000 1.051 29 E HN 0.554 nan 8.360 nan 0.000 0.409 30 V N 3.644 123.456 119.914 -0.169 0.000 2.521 30 V HA 0.072 4.192 4.120 0.001 0.000 0.239 30 V C 0.167 176.189 176.094 -0.120 0.000 1.053 30 V CA 0.750 62.930 62.300 -0.199 0.000 1.073 30 V CB -0.005 31.530 31.823 -0.480 0.000 0.746 30 V HN 0.597 nan 8.190 nan 0.000 0.476 31 F N 0.256 119.881 119.950 -0.541 0.000 2.576 31 F HA 0.792 5.320 4.527 0.000 0.000 0.313 31 F C -0.978 174.372 175.800 -0.751 0.000 1.078 31 F CA -1.482 55.870 58.000 -1.080 0.000 0.921 31 F CB 1.569 39.650 39.000 -1.531 0.000 1.232 31 F HN -0.214 nan 8.300 nan 0.000 0.459 32 K N 3.116 123.095 120.400 -0.701 0.000 2.541 32 K HA 0.350 4.670 4.320 0.001 0.000 0.250 32 K C 0.121 176.641 176.600 -0.134 0.000 0.950 32 K CA -0.711 55.409 56.287 -0.277 0.000 0.805 32 K CB 2.138 34.675 32.500 0.063 0.000 1.166 32 K HN 0.779 nan 8.250 nan 0.000 0.430 33 S N 1.522 117.204 115.700 -0.028 0.000 2.359 33 S HA -0.243 4.227 4.470 0.001 0.000 0.224 33 S C 1.712 176.344 174.600 0.054 0.000 1.035 33 S CA 1.689 59.914 58.200 0.042 0.000 1.018 33 S CB -0.039 63.190 63.200 0.049 0.000 0.876 33 S HN 0.775 nan 8.310 nan 0.000 0.448 34 E N 1.036 121.267 120.200 0.052 0.000 2.031 34 E HA -0.221 4.130 4.350 0.001 0.000 0.193 34 E C 1.316 177.971 176.600 0.091 0.000 0.994 34 E CA 1.483 57.916 56.400 0.055 0.000 0.800 34 E CB -0.156 29.573 29.700 0.049 0.000 0.752 34 E HN 0.303 nan 8.360 nan 0.000 0.447 35 D N -0.261 120.244 120.400 0.176 0.000 2.149 35 D HA -0.160 4.481 4.640 0.001 0.000 0.198 35 D C 1.704 178.135 176.300 0.218 0.000 0.990 35 D CA 0.912 55.066 54.000 0.258 0.000 0.839 35 D CB -0.281 40.811 40.800 0.486 0.000 0.948 35 D HN 0.238 nan 8.370 nan 0.000 0.460 36 F N 0.980 120.870 119.950 -0.099 0.000 2.187 36 F HA -0.053 4.474 4.527 0.001 0.000 0.295 36 F C 2.629 178.255 175.800 -0.290 0.000 1.091 36 F CA 0.764 58.630 58.000 -0.222 0.000 1.308 36 F CB -0.987 37.871 39.000 -0.237 0.000 1.030 36 F HN -0.114 nan 8.300 nan 0.000 0.487 37 T N -0.207 114.336 114.554 -0.018 0.000 2.759 37 T HA -0.240 4.111 4.350 0.001 0.000 0.269 37 T C 2.137 176.753 174.700 -0.141 0.000 1.042 37 T CA 1.416 63.459 62.100 -0.096 0.000 1.140 37 T CB -0.228 68.610 68.868 -0.050 0.000 0.864 37 T HN 0.135 nan 8.240 nan 0.000 0.455 38 K N 0.370 120.693 120.400 -0.129 0.000 2.152 38 K HA -0.046 4.274 4.320 0.001 0.000 0.206 38 K C 1.360 177.802 176.600 -0.264 0.000 1.048 38 K CA 0.997 57.191 56.287 -0.156 0.000 0.933 38 K CB -0.047 32.385 32.500 -0.115 0.000 0.721 38 K HN 0.252 nan 8.250 nan 0.000 0.447 39 M N 0.601 119.944 119.600 -0.428 0.000 2.530 39 M HA 0.102 4.582 4.480 0.001 0.000 0.231 39 M C -0.191 175.837 176.300 -0.453 0.000 1.180 39 M CA 0.384 55.333 55.300 -0.586 0.000 0.985 39 M CB -0.284 31.614 32.600 -1.171 0.000 1.623 39 M HN 0.104 nan 8.290 nan 0.000 0.475 40 R N 0.207 120.510 120.500 -0.327 0.000 3.770 40 R HA -0.155 4.185 4.340 0.001 0.000 0.305 40 R C -0.641 175.432 176.300 -0.378 0.000 1.184 40 R CA 0.478 56.426 56.100 -0.254 0.000 0.823 40 R CB -2.424 27.786 30.300 -0.149 0.000 1.285 40 R HN 0.363 nan 8.270 nan 0.000 0.499 41 I N 2.127 122.364 120.570 -0.555 0.000 2.312 41 I HA 0.260 4.430 4.170 0.001 0.000 0.290 41 I C -1.387 174.469 176.117 -0.436 0.000 1.008 41 I CA -2.170 58.618 61.300 -0.855 0.000 1.226 41 I CB 1.124 38.475 38.000 -1.082 0.000 1.371 41 I HN -0.144 nan 8.210 nan 0.000 0.468 42 P HA 0.162 nan 4.420 nan 0.000 0.289 42 P C -0.865 176.345 177.300 -0.150 0.000 1.299 42 P CA -0.566 62.425 63.100 -0.182 0.000 0.766 42 P CB 0.533 32.127 31.700 -0.177 0.000 1.226 43 N N -1.156 117.480 118.700 -0.106 0.000 2.508 43 N HA 0.166 4.906 4.740 0.001 0.000 0.264 43 N C -0.503 174.972 175.510 -0.060 0.000 1.216 43 N CA -0.271 52.735 53.050 -0.074 0.000 0.943 43 N CB -0.088 38.382 38.487 -0.028 0.000 1.113 43 N HN 0.073 nan 8.380 nan 0.000 0.447 44 V N 2.762 122.626 119.914 -0.083 0.000 2.530 44 V HA 0.110 4.230 4.120 0.001 0.000 0.282 44 V C 1.254 177.395 176.094 0.079 0.000 1.048 44 V CA -0.148 62.139 62.300 -0.021 0.000 0.997 44 V CB 0.544 32.310 31.823 -0.096 0.000 0.987 44 V HN 0.598 nan 8.190 nan 0.000 0.477 45 I N 1.420 122.053 120.570 0.103 0.000 4.327 45 I HA 0.434 4.605 4.170 0.001 0.000 0.331 45 I C 0.334 176.524 176.117 0.122 0.000 1.348 45 I CA 0.396 61.758 61.300 0.104 0.000 1.152 45 I CB 0.049 38.102 38.000 0.088 0.000 1.151 45 I HN 0.649 nan 8.210 nan 0.000 0.410 46 Q N 0.450 120.338 119.800 0.147 0.000 2.386 46 Q HA 0.611 4.951 4.340 0.001 0.000 0.274 46 Q C -1.568 174.539 176.000 0.178 0.000 1.011 46 Q CA -0.453 55.438 55.803 0.146 0.000 0.867 46 Q CB 2.274 31.089 28.738 0.129 0.000 1.409 46 Q HN 0.207 nan 8.270 nan 0.000 0.395 47 T N 3.012 117.664 114.554 0.163 0.000 2.879 47 T HA 0.551 4.901 4.350 0.001 0.000 0.290 47 T C -1.050 173.707 174.700 0.095 0.000 0.993 47 T CA -0.764 61.428 62.100 0.153 0.000 0.975 47 T CB 0.933 69.933 68.868 0.220 0.000 0.981 47 T HN 0.500 nan 8.240 nan 0.000 0.439 48 N N 2.080 120.838 118.700 0.096 0.000 2.402 48 N HA 0.718 5.459 4.740 0.001 0.000 0.294 48 N C -0.972 174.671 175.510 0.222 0.000 1.203 48 N CA -0.796 52.306 53.050 0.085 0.000 0.838 48 N CB 2.001 40.442 38.487 -0.077 0.000 1.306 48 N HN 0.587 nan 8.380 nan 0.000 0.510 49 M N 0.478 120.199 119.600 0.201 0.000 2.378 49 M HA 0.438 4.918 4.480 0.001 0.000 0.289 49 M C -1.361 175.104 176.300 0.275 0.000 1.136 49 M CA -0.413 55.031 55.300 0.241 0.000 0.917 49 M CB 1.552 34.230 32.600 0.129 0.000 1.669 49 M HN 0.695 nan 8.290 nan 0.000 0.461 50 S N 2.834 118.739 115.700 0.342 0.000 2.570 50 S HA 0.758 5.228 4.470 0.001 0.000 0.286 50 S C -1.307 173.448 174.600 0.258 0.000 1.099 50 S CA -0.738 57.644 58.200 0.304 0.000 0.913 50 S CB 1.901 65.350 63.200 0.414 0.000 1.085 50 S HN 0.637 nan 8.310 nan 0.000 0.480 51 F N 1.690 121.699 119.950 0.098 0.000 2.482 51 F HA 0.754 5.281 4.527 0.001 0.000 0.331 51 F C -0.762 175.085 175.800 0.078 0.000 1.115 51 F CA -0.325 57.712 58.000 0.061 0.000 0.955 51 F CB 1.828 40.848 39.000 0.033 0.000 1.136 51 F HN 0.676 nan 8.300 nan 0.000 0.452 52 S N 5.335 120.577 115.700 -0.764 0.000 2.532 52 S HA 0.542 5.012 4.470 0.001 0.000 0.299 52 S C -0.555 173.559 174.600 -0.810 0.000 1.105 52 S CA -0.839 57.018 58.200 -0.572 0.000 1.018 52 S CB 1.514 64.649 63.200 -0.108 0.000 1.021 52 S HN 0.678 nan 8.310 nan 0.000 0.483 53 R N 1.742 121.897 120.500 -0.575 0.000 2.590 53 R HA 0.113 4.453 4.340 0.001 0.000 0.274 53 R C 0.351 176.524 176.300 -0.212 0.000 1.061 53 R CA -0.228 55.671 56.100 -0.335 0.000 1.081 53 R CB 0.321 30.529 30.300 -0.153 0.000 0.984 53 R HN 0.549 nan 8.270 nan 0.000 0.448 54 K N 1.546 121.864 120.400 -0.138 0.000 2.476 54 K HA -0.206 4.114 4.320 0.001 0.000 0.273 54 K C 0.732 177.276 176.600 -0.093 0.000 1.056 54 K CA 1.440 57.675 56.287 -0.087 0.000 1.150 54 K CB -0.125 32.347 32.500 -0.046 0.000 0.838 54 K HN 0.812 nan 8.250 nan 0.000 0.486 55 G N 2.099 110.839 108.800 -0.099 0.000 2.232 55 G HA2 -0.252 3.708 3.960 0.001 0.000 0.226 55 G HA3 -0.252 3.708 3.960 0.001 0.000 0.226 55 G C 0.005 174.786 174.900 -0.197 0.000 0.996 55 G CA -0.072 44.956 45.100 -0.119 0.000 0.626 55 G HN 0.601 nan 8.290 nan 0.000 0.509 56 V N 1.554 121.343 119.914 -0.208 0.000 2.599 56 V HA 0.372 4.492 4.120 0.001 0.000 0.300 56 V C 0.850 176.696 176.094 -0.413 0.000 1.034 56 V CA 0.306 62.440 62.300 -0.278 0.000 1.115 56 V CB 1.495 33.178 31.823 -0.234 0.000 0.934 56 V HN 0.382 nan 8.190 nan 0.000 0.485 57 V N 7.003 126.585 119.914 -0.554 0.000 2.495 57 V HA 0.560 4.680 4.120 0.001 0.000 0.298 57 V C 0.058 175.726 176.094 -0.709 0.000 1.031 57 V CA -0.802 61.013 62.300 -0.808 0.000 0.871 57 V CB 1.769 32.961 31.823 -1.052 0.000 0.988 57 V HN 0.840 nan 8.190 nan 0.000 0.432 58 R N 2.681 122.647 120.500 -0.890 0.000 2.599 58 R HA 0.830 5.170 4.340 0.001 0.000 0.295 58 R C 0.137 176.002 176.300 -0.725 0.000 0.963 58 R CA -0.262 55.417 56.100 -0.702 0.000 0.883 58 R CB 2.197 32.059 30.300 -0.731 0.000 1.171 58 R HN 1.094 nan 8.270 nan 0.000 0.450 59 G N 1.529 109.888 108.800 -0.735 0.000 2.334 59 G HA2 -0.007 3.953 3.960 0.001 0.000 0.315 59 G HA3 -0.007 3.953 3.960 0.001 0.000 0.315 59 G C -1.629 173.060 174.900 -0.353 0.000 1.284 59 G CA -1.161 43.424 45.100 -0.860 0.000 0.985 59 G HN 0.347 nan 8.290 nan 0.000 0.504 60 L N 1.745 122.908 121.223 -0.100 0.000 2.262 60 L HA 0.499 4.839 4.340 0.001 0.000 0.288 60 L C -0.188 176.758 176.870 0.126 0.000 1.035 60 L CA -1.031 53.770 54.840 -0.066 0.000 0.820 60 L CB 1.135 43.243 42.059 0.081 0.000 1.204 60 L HN 0.472 nan 8.230 nan 0.000 0.424 61 H N 3.119 122.306 119.070 0.195 0.000 2.479 61 H HA 0.599 5.155 4.556 0.001 0.000 0.335 61 H C -0.809 174.733 175.328 0.357 0.000 1.142 61 H CA -0.561 55.594 56.048 0.178 0.000 1.234 61 H CB 1.615 31.449 29.762 0.121 0.000 1.503 61 H HN 0.497 nan 8.280 nan 0.000 0.510 62 Y N -1.491 118.986 120.300 0.295 0.000 2.609 62 Y HA 0.466 5.016 4.550 0.001 0.000 0.336 62 Y C -1.034 174.990 175.900 0.206 0.000 1.129 62 Y CA -1.141 57.127 58.100 0.280 0.000 1.040 62 Y CB 1.248 39.924 38.460 0.361 0.000 1.310 62 Y HN 0.405 nan 8.280 nan 0.000 0.460 63 Q N 2.126 122.117 119.800 0.318 0.000 2.312 63 Q HA 0.478 4.818 4.340 0.001 0.000 0.263 63 Q C -0.845 175.271 176.000 0.192 0.000 0.995 63 Q CA -1.129 54.774 55.803 0.166 0.000 0.853 63 Q CB 2.487 31.301 28.738 0.127 0.000 1.300 63 Q HN 0.667 nan 8.270 nan 0.000 0.448 64 R N 0.737 121.260 120.500 0.040 0.000 2.490 64 R HA 0.222 4.563 4.340 0.001 0.000 0.278 64 R C -0.388 175.884 176.300 -0.047 0.000 1.069 64 R CA -0.140 55.845 56.100 -0.192 0.000 1.080 64 R CB 0.903 31.108 30.300 -0.158 0.000 1.030 64 R HN 0.560 nan 8.270 nan 0.000 0.491 65 T N 4.980 119.434 114.554 -0.168 0.000 2.923 65 T HA -0.008 4.342 4.350 0.001 0.000 0.304 65 T C -1.565 173.193 174.700 0.096 0.000 1.044 65 T CA -0.414 61.698 62.100 0.019 0.000 1.141 65 T CB 0.535 69.423 68.868 0.033 0.000 1.023 65 T HN 0.506 nan 8.240 nan 0.000 0.533 66 P HA 0.221 nan 4.420 nan 0.000 0.258 66 P C 0.166 177.436 177.300 -0.050 0.000 1.416 66 P CA 0.027 63.152 63.100 0.041 0.000 0.927 66 P CB 0.437 32.164 31.700 0.045 0.000 1.444 67 K N 1.126 121.432 120.400 -0.156 0.000 2.699 67 K HA 0.106 4.427 4.320 0.001 0.000 0.210 67 K C 0.833 177.442 176.600 0.014 0.000 1.076 67 K CA -0.078 56.098 56.287 -0.184 0.000 1.109 67 K CB 0.573 32.759 32.500 -0.523 0.000 0.862 67 K HN 0.369 nan 8.250 nan 0.000 0.470 68 E N 1.261 121.531 120.200 0.117 0.000 2.438 68 E HA -0.055 4.295 4.350 0.001 0.000 0.261 68 E C -0.721 175.966 176.600 0.146 0.000 1.103 68 E CA 0.481 57.018 56.400 0.228 0.000 0.959 68 E CB 0.710 30.623 29.700 0.356 0.000 0.958 68 E HN 0.104 nan 8.360 nan 0.000 0.447 69 Q N 0.463 120.345 119.800 0.136 0.000 2.347 69 Q HA 0.556 4.897 4.340 0.001 0.000 0.271 69 Q C -0.396 175.607 176.000 0.004 0.000 1.064 69 Q CA -0.832 55.039 55.803 0.114 0.000 0.800 69 Q CB 2.379 31.218 28.738 0.168 0.000 1.304 69 Q HN 0.755 nan 8.270 nan 0.000 0.438 70 G N 1.693 110.532 108.800 0.065 0.000 2.451 70 G HA2 0.595 4.556 3.960 0.001 0.000 0.303 70 G HA3 0.595 4.556 3.960 0.001 0.000 0.303 70 G C -0.846 174.129 174.900 0.124 0.000 1.166 70 G CA -0.329 44.770 45.100 -0.002 0.000 0.884 70 G HN 0.384 nan 8.290 nan 0.000 0.514 71 K N 0.127 120.500 120.400 -0.044 0.000 2.513 71 K HA 0.405 4.726 4.320 0.001 0.000 0.251 71 K C -1.432 175.291 176.600 0.205 0.000 0.939 71 K CA -0.586 55.765 56.287 0.107 0.000 0.793 71 K CB 2.457 34.954 32.500 -0.006 0.000 1.241 71 K HN 0.288 nan 8.250 nan 0.000 0.431 72 I N 4.039 124.818 120.570 0.348 0.000 2.355 72 I HA 0.311 4.481 4.170 0.001 0.000 0.288 72 I C -0.543 175.767 176.117 0.322 0.000 0.999 72 I CA -0.569 60.970 61.300 0.399 0.000 1.163 72 I CB 1.100 39.391 38.000 0.485 0.000 1.316 72 I HN 0.360 nan 8.210 nan 0.000 0.454 73 I N 6.543 127.228 120.570 0.190 0.000 2.336 73 I HA 0.395 4.566 4.170 0.001 0.000 0.292 73 I C -0.699 175.539 176.117 0.203 0.000 0.991 73 I CA -0.574 60.755 61.300 0.049 0.000 1.227 73 I CB 1.105 39.050 38.000 -0.092 0.000 1.366 73 I HN 0.384 nan 8.210 nan 0.000 0.466 74 F N 6.821 126.737 119.950 -0.056 0.000 2.569 74 F HA 0.572 5.099 4.527 0.000 0.000 0.312 74 F C -0.990 174.773 175.800 -0.062 0.000 1.109 74 F CA -0.974 57.059 58.000 0.055 0.000 0.919 74 F CB 1.837 40.989 39.000 0.253 0.000 1.211 74 F HN 0.038 nan 8.300 nan 0.000 0.446 75 V N 8.474 128.004 119.914 -0.641 0.000 2.276 75 V HA 0.281 4.401 4.120 0.001 0.000 0.268 75 V C -1.834 173.849 176.094 -0.686 0.000 1.032 75 V CA -1.015 60.944 62.300 -0.569 0.000 0.810 75 V CB 0.846 32.456 31.823 -0.355 0.000 1.060 75 V HN 0.676 nan 8.190 nan 0.000 0.446 76 P HA -0.025 nan 4.420 nan 0.000 0.229 76 P C 0.335 177.577 177.300 -0.097 0.000 1.160 76 P CA 0.804 63.710 63.100 -0.324 0.000 0.777 76 P CB 0.765 32.381 31.700 -0.139 0.000 0.814 77 K N -0.369 119.954 120.400 -0.129 0.000 2.513 77 K HA 0.486 4.807 4.320 0.001 0.000 0.251 77 K C 0.016 176.571 176.600 -0.075 0.000 0.939 77 K CA -0.087 56.171 56.287 -0.049 0.000 0.793 77 K CB 1.727 34.240 32.500 0.023 0.000 1.241 77 K HN 0.116 nan 8.250 nan 0.000 0.431 78 G N 2.765 111.524 108.800 -0.068 0.000 2.484 78 G HA2 -0.206 3.755 3.960 0.001 0.000 0.225 78 G HA3 -0.206 3.755 3.960 0.001 0.000 0.225 78 G C -1.262 173.566 174.900 -0.120 0.000 1.250 78 G CA -0.203 44.854 45.100 -0.072 0.000 0.926 78 G HN 0.719 nan 8.290 nan 0.000 0.581 79 R N -0.247 120.185 120.500 -0.113 0.000 2.560 79 R HA 0.579 4.919 4.340 0.001 0.000 0.267 79 R C -0.688 175.562 176.300 -0.084 0.000 1.150 79 R CA -0.305 55.732 56.100 -0.105 0.000 0.997 79 R CB 0.763 31.019 30.300 -0.075 0.000 1.250 79 R HN 1.478 nan 8.270 nan 0.000 0.433 80 I N 1.083 121.602 120.570 -0.085 0.000 2.934 80 I HA 0.521 4.692 4.170 0.001 0.000 0.306 80 I C -1.493 174.661 176.117 0.061 0.000 1.110 80 I CA -1.231 60.052 61.300 -0.028 0.000 1.019 80 I CB 2.359 40.238 38.000 -0.202 0.000 1.227 80 I HN 0.518 nan 8.210 nan 0.000 0.434 81 L N 3.620 124.950 121.223 0.178 0.000 2.262 81 L HA 0.472 4.812 4.340 0.001 0.000 0.288 81 L C -1.111 175.965 176.870 0.345 0.000 1.035 81 L CA -0.082 54.900 54.840 0.237 0.000 0.820 81 L CB 0.999 43.233 42.059 0.292 0.000 1.204 81 L HN 0.739 nan 8.230 nan 0.000 0.424 82 D N 3.147 123.707 120.400 0.266 0.000 2.175 82 D HA 0.520 5.160 4.640 0.001 0.000 0.248 82 D C -1.030 175.454 176.300 0.308 0.000 1.047 82 D CA -0.068 54.127 54.000 0.325 0.000 0.883 82 D CB 1.957 42.902 40.800 0.242 0.000 1.180 82 D HN 0.190 nan 8.370 nan 0.000 0.438 83 V N 1.766 121.890 119.914 0.350 0.000 2.709 83 V HA 0.787 4.908 4.120 0.001 0.000 0.308 83 V C -0.529 175.741 176.094 0.293 0.000 1.062 83 V CA -1.010 61.452 62.300 0.269 0.000 0.901 83 V CB 1.680 33.606 31.823 0.172 0.000 1.003 83 V HN 0.719 nan 8.190 nan 0.000 0.425 84 A N 3.645 126.613 122.820 0.248 0.000 2.332 84 A HA 0.816 5.136 4.320 0.001 0.000 0.300 84 A C -0.744 177.048 177.584 0.346 0.000 1.153 84 A CA -0.588 51.596 52.037 0.245 0.000 0.764 84 A CB 1.595 20.608 19.000 0.023 0.000 1.174 84 A HN 1.448 nan 8.150 nan 0.000 0.467 85 V N 1.730 121.832 119.914 0.314 0.000 2.459 85 V HA 0.498 4.618 4.120 0.001 0.000 0.295 85 V C -0.435 175.651 176.094 -0.013 0.000 1.029 85 V CA -0.657 61.760 62.300 0.195 0.000 0.874 85 V CB 1.518 33.342 31.823 0.003 0.000 0.985 85 V HN 0.806 nan 8.190 nan 0.000 0.438 86 D N 4.080 124.365 120.400 -0.192 0.000 2.412 86 D HA 0.092 4.733 4.640 0.001 0.000 0.257 86 D C 0.339 176.287 176.300 -0.588 0.000 1.217 86 D CA 0.582 54.142 54.000 -0.733 0.000 0.897 86 D CB 1.568 42.089 40.800 -0.466 0.000 1.132 86 D HN 0.464 nan 8.370 nan 0.000 0.493 87 V N 5.323 124.885 119.914 -0.586 0.000 3.276 87 V HA 0.128 4.248 4.120 0.001 0.000 0.319 87 V C 0.637 176.758 176.094 0.044 0.000 1.427 87 V CA -0.104 61.998 62.300 -0.331 0.000 1.102 87 V CB -0.237 31.285 31.823 -0.502 0.000 1.020 87 V HN 0.388 nan 8.190 nan 0.000 0.456 88 R N 1.529 122.021 120.500 -0.012 0.000 2.220 88 R HA 0.201 4.541 4.340 0.001 0.000 0.340 88 R C 1.578 177.949 176.300 0.117 0.000 1.076 88 R CA -0.259 55.874 56.100 0.056 0.000 0.920 88 R CB 0.599 30.826 30.300 -0.122 0.000 1.062 88 R HN 0.374 nan 8.270 nan 0.000 0.469 89 K N 0.661 120.998 120.400 -0.106 0.000 2.211 89 K HA -0.123 4.197 4.320 0.001 0.000 0.204 89 K C 0.829 177.186 176.600 -0.406 0.000 1.047 89 K CA 1.685 57.566 56.287 -0.676 0.000 0.935 89 K CB 0.121 32.260 32.500 -0.601 0.000 0.728 89 K HN 0.429 nan 8.250 nan 0.000 0.452 90 S N 0.447 116.044 115.700 -0.171 0.000 2.622 90 S HA 0.090 4.560 4.470 0.001 0.000 0.236 90 S C 0.191 174.760 174.600 -0.053 0.000 0.956 90 S CA -0.740 57.397 58.200 -0.105 0.000 0.971 90 S CB 0.263 63.424 63.200 -0.065 0.000 0.782 90 S HN 0.265 nan 8.310 nan 0.000 0.468 91 S N 2.500 118.183 115.700 -0.028 0.000 2.541 91 S HA 0.468 4.939 4.470 0.001 0.000 0.283 91 S C -1.463 173.159 174.600 0.036 0.000 1.196 91 S CA -1.645 56.557 58.200 0.003 0.000 1.062 91 S CB 1.134 64.324 63.200 -0.016 0.000 1.009 91 S HN 0.172 nan 8.310 nan 0.000 0.502 92 P HA -0.019 nan 4.420 nan 0.000 0.225 92 P C 0.720 178.050 177.300 0.050 0.000 1.148 92 P CA 1.027 64.146 63.100 0.032 0.000 0.779 92 P CB -0.326 31.386 31.700 0.020 0.000 0.780 93 T N -4.760 109.823 114.554 0.048 0.000 3.266 93 T HA 0.206 4.556 4.350 0.001 0.000 0.278 93 T C 0.071 174.795 174.700 0.039 0.000 1.010 93 T CA -0.871 61.254 62.100 0.041 0.000 0.909 93 T CB -1.272 67.612 68.868 0.026 0.000 1.122 93 T HN -0.159 nan 8.240 nan 0.000 0.536 94 F N 2.813 122.718 119.950 -0.075 0.000 2.623 94 F HA 0.363 4.890 4.527 0.001 0.000 0.386 94 F C 1.488 177.263 175.800 -0.042 0.000 1.068 94 F CA 1.357 59.299 58.000 -0.098 0.000 1.265 94 F CB -0.187 38.763 39.000 -0.083 0.000 1.026 94 F HN 0.502 nan 8.300 nan 0.000 0.568 95 G N 3.936 112.262 108.800 -0.790 0.000 2.212 95 G HA2 -0.307 3.654 3.960 0.001 0.000 0.266 95 G HA3 -0.307 3.654 3.960 0.001 0.000 0.266 95 G C 0.486 175.378 174.900 -0.013 0.000 0.978 95 G CA 0.324 45.110 45.100 -0.523 0.000 0.632 95 G HN 0.699 nan 8.290 nan 0.000 0.537 96 K N -0.218 120.176 120.400 -0.010 0.000 2.126 96 K HA 0.616 4.936 4.320 0.001 0.000 0.257 96 K C -0.042 176.656 176.600 0.163 0.000 1.007 96 K CA -0.138 56.188 56.287 0.065 0.000 0.928 96 K CB 0.866 33.359 32.500 -0.012 0.000 1.013 96 K HN 0.589 nan 8.250 nan 0.000 0.473 97 Y N -3.174 117.163 120.300 0.060 0.000 2.625 97 Y HA 0.591 5.141 4.550 0.001 0.000 0.338 97 Y C -1.251 174.682 175.900 0.056 0.000 1.123 97 Y CA -1.368 56.783 58.100 0.084 0.000 1.046 97 Y CB 0.959 39.473 38.460 0.089 0.000 1.299 97 Y HN 0.122 nan 8.280 nan 0.000 0.464 98 V N 2.583 122.622 119.914 0.208 0.000 2.495 98 V HA 0.467 4.587 4.120 0.001 0.000 0.298 98 V C -0.699 175.523 176.094 0.213 0.000 1.031 98 V CA -1.109 61.254 62.300 0.106 0.000 0.871 98 V CB 1.683 33.532 31.823 0.043 0.000 0.988 98 V HN 0.750 nan 8.190 nan 0.000 0.432 99 K N 3.159 123.664 120.400 0.174 0.000 2.221 99 K HA 0.881 5.201 4.320 0.001 0.000 0.258 99 K C -0.639 176.034 176.600 0.122 0.000 0.944 99 K CA -0.483 55.906 56.287 0.171 0.000 0.823 99 K CB 2.303 34.900 32.500 0.161 0.000 1.113 99 K HN 0.801 nan 8.250 nan 0.000 0.431 100 A N 2.308 125.208 122.820 0.134 0.000 2.427 100 A HA 0.269 4.590 4.320 0.001 0.000 0.298 100 A C -1.244 176.411 177.584 0.118 0.000 1.036 100 A CA -0.673 51.436 52.037 0.120 0.000 0.701 100 A CB 1.229 20.300 19.000 0.120 0.000 1.250 100 A HN 0.803 nan 8.150 nan 0.000 0.412 101 E N 2.333 122.592 120.200 0.097 0.000 2.129 101 E HA 0.483 4.833 4.350 0.001 0.000 0.283 101 E C -1.197 175.428 176.600 0.042 0.000 1.080 101 E CA -0.079 56.356 56.400 0.059 0.000 0.867 101 E CB 0.316 30.032 29.700 0.026 0.000 1.056 101 E HN 0.572 nan 8.360 nan 0.000 0.404 102 L N 5.348 126.580 121.223 0.015 0.000 2.313 102 L HA 0.524 4.865 4.340 0.001 0.000 0.283 102 L C -0.451 176.350 176.870 -0.115 0.000 1.013 102 L CA -0.907 53.925 54.840 -0.013 0.000 0.816 102 L CB 1.199 43.265 42.059 0.011 0.000 1.236 102 L HN 0.629 nan 8.230 nan 0.000 0.419 103 N N -0.080 118.514 118.700 -0.177 0.000 3.020 103 N HA 0.111 4.851 4.740 0.001 0.000 0.248 103 N C -0.077 175.218 175.510 -0.357 0.000 1.480 103 N CA -0.911 51.997 53.050 -0.237 0.000 0.874 103 N CB 0.686 39.055 38.487 -0.197 0.000 1.433 103 N HN 0.551 nan 8.380 nan 0.000 0.530 104 E N -1.137 118.847 120.200 -0.360 0.000 2.347 104 E HA -0.137 4.213 4.350 0.001 0.000 0.196 104 E C 0.838 177.027 176.600 -0.686 0.000 1.008 104 E CA 0.761 56.853 56.400 -0.513 0.000 0.852 104 E CB 0.080 29.646 29.700 -0.223 0.000 0.783 104 E HN 0.722 nan 8.360 nan 0.000 0.505 105 E N 1.574 121.505 120.200 -0.449 0.000 2.051 105 E HA -0.168 4.182 4.350 0.001 0.000 0.189 105 E C 1.626 177.978 176.600 -0.413 0.000 0.979 105 E CA 1.498 57.682 56.400 -0.360 0.000 0.803 105 E CB 0.062 29.615 29.700 -0.246 0.000 0.761 105 E HN 0.441 nan 8.360 nan 0.000 0.451 106 N N -0.918 117.495 118.700 -0.477 0.000 2.405 106 N HA -0.095 4.645 4.740 0.001 0.000 0.175 106 N C -0.121 175.233 175.510 -0.260 0.000 1.051 106 N CA 1.024 53.734 53.050 -0.566 0.000 0.899 106 N CB -0.397 37.387 38.487 -1.171 0.000 1.000 106 N HN 0.229 nan 8.380 nan 0.000 0.451 107 H N -1.971 117.049 119.070 -0.083 0.000 2.884 107 H HA -0.194 4.362 4.556 0.001 0.000 0.289 107 H C -0.678 174.911 175.328 0.435 0.000 1.142 107 H CA 0.855 57.020 56.048 0.196 0.000 1.158 107 H CB -1.979 27.927 29.762 0.239 0.000 1.325 107 H HN 0.208 nan 8.280 nan 0.000 0.366 108 Y N 0.222 120.635 120.300 0.187 0.000 2.457 108 Y HA 0.280 4.831 4.550 0.000 0.000 0.341 108 Y C 1.067 177.117 175.900 0.250 0.000 1.240 108 Y CA -0.209 57.994 58.100 0.172 0.000 1.437 108 Y CB 0.361 38.867 38.460 0.077 0.000 1.328 108 Y HN 0.143 nan 8.280 nan 0.000 0.588 109 M N 2.696 122.519 119.600 0.372 0.000 2.602 109 M HA 0.466 4.947 4.480 0.001 0.000 0.312 109 M C -1.497 174.924 176.300 0.200 0.000 1.181 109 M CA -1.035 54.461 55.300 0.327 0.000 0.910 109 M CB 2.434 35.244 32.600 0.350 0.000 1.723 109 M HN 0.418 nan 8.290 nan 0.000 0.459 110 L N 2.386 123.721 121.223 0.186 0.000 2.325 110 L HA 0.478 4.818 4.340 0.001 0.000 0.281 110 L C -1.515 175.453 176.870 0.165 0.000 1.004 110 L CA -0.031 54.887 54.840 0.130 0.000 0.823 110 L CB 1.340 43.450 42.059 0.084 0.000 1.236 110 L HN 0.749 nan 8.230 nan 0.000 0.415 111 W N 8.169 129.453 121.300 -0.027 0.000 2.322 111 W HA 0.512 5.172 4.660 0.000 0.000 0.307 111 W C -1.533 174.916 176.519 -0.117 0.000 1.220 111 W CA -0.750 56.566 57.345 -0.047 0.000 1.210 111 W CB 1.008 30.429 29.460 -0.066 0.000 1.223 111 W HN 0.398 nan 8.180 nan 0.000 0.511 112 I N 9.666 129.694 120.570 -0.904 0.000 2.466 112 I HA 0.205 4.375 4.170 0.001 0.000 0.279 112 I C -1.927 173.373 176.117 -1.362 0.000 1.033 112 I CA -2.269 58.430 61.300 -1.001 0.000 1.123 112 I CB 1.712 39.419 38.000 -0.489 0.000 1.237 112 I HN 0.131 nan 8.210 nan 0.000 0.460 113 P HA 0.266 nan 4.420 nan 0.000 0.274 113 P C -2.595 174.477 177.300 -0.380 0.000 1.256 113 P CA -1.646 60.913 63.100 -0.903 0.000 0.795 113 P CB -0.428 31.074 31.700 -0.330 0.000 1.038 114 P HA 0.038 nan 4.420 nan 0.000 0.266 114 P C 0.960 178.013 177.300 -0.412 0.000 1.186 114 P CA 1.500 64.428 63.100 -0.286 0.000 0.767 114 P CB -0.257 31.268 31.700 -0.292 0.000 0.820 115 G N -0.242 107.945 108.800 -1.021 0.000 2.179 115 G HA2 -0.185 3.775 3.960 0.001 0.000 0.220 115 G HA3 -0.185 3.775 3.960 0.001 0.000 0.220 115 G C -0.299 174.015 174.900 -0.977 0.000 0.990 115 G CA -0.616 43.556 45.100 -1.547 0.000 0.646 115 G HN 0.373 nan 8.290 nan 0.000 0.517 116 F N 0.907 120.576 119.950 -0.468 0.000 2.561 116 F HA 0.790 5.317 4.527 0.001 0.000 0.321 116 F C 0.472 176.232 175.800 -0.068 0.000 1.065 116 F CA -0.525 57.333 58.000 -0.237 0.000 0.934 116 F CB 2.199 41.091 39.000 -0.180 0.000 1.215 116 F HN 0.279 nan 8.300 nan 0.000 0.471 117 A N 1.957 124.859 122.820 0.136 0.000 2.260 117 A HA 0.357 4.677 4.320 0.001 0.000 0.308 117 A C -0.952 176.817 177.584 0.307 0.000 1.254 117 A CA -0.360 51.843 52.037 0.277 0.000 0.874 117 A CB 0.019 19.132 19.000 0.187 0.000 1.153 117 A HN 0.861 nan 8.150 nan 0.000 0.527 118 H N 2.036 121.254 119.070 0.247 0.000 2.458 118 H HA 0.661 5.217 4.556 0.001 0.000 0.330 118 H C 0.005 175.434 175.328 0.169 0.000 1.111 118 H CA 0.283 56.461 56.048 0.217 0.000 1.245 118 H CB 1.575 31.482 29.762 0.242 0.000 1.456 118 H HN 0.839 nan 8.280 nan 0.000 0.488 119 G N 3.283 111.819 108.800 -0.440 0.000 2.608 119 G HA2 0.449 4.409 3.960 0.001 0.000 0.291 119 G HA3 0.449 4.409 3.960 0.001 0.000 0.291 119 G C -1.970 172.871 174.900 -0.099 0.000 1.425 119 G CA -0.642 44.158 45.100 -0.500 0.000 0.787 119 G HN 0.615 nan 8.290 nan 0.000 0.484 120 F N -1.959 117.866 119.950 -0.209 0.000 2.686 120 F HA 0.832 5.359 4.527 0.001 0.000 0.311 120 F C -0.969 174.580 175.800 -0.419 0.000 1.128 120 F CA -1.311 56.643 58.000 -0.077 0.000 0.946 120 F CB 2.016 41.004 39.000 -0.020 0.000 1.336 120 F HN 0.643 nan 8.300 nan 0.000 0.457 121 Q N 1.889 121.663 119.800 -0.043 0.000 2.333 121 Q HA 0.761 5.101 4.340 0.001 0.000 0.267 121 Q C -1.133 174.954 176.000 0.145 0.000 1.012 121 Q CA -1.118 54.572 55.803 -0.188 0.000 0.824 121 Q CB 2.095 30.683 28.738 -0.250 0.000 1.290 121 Q HN 1.129 nan 8.270 nan 0.000 0.449 122 A N 5.008 127.886 122.820 0.097 0.000 2.396 122 A HA 0.231 4.551 4.320 0.001 0.000 0.279 122 A C 0.439 178.023 177.584 -0.000 0.000 1.165 122 A CA -0.211 51.862 52.037 0.061 0.000 0.824 122 A CB -0.007 18.991 19.000 -0.003 0.000 1.100 122 A HN 0.994 nan 8.150 nan 0.000 0.516 123 L N 0.862 122.090 121.223 0.008 0.000 2.375 123 L HA 0.138 4.478 4.340 0.001 0.000 0.215 123 L C 0.713 177.574 176.870 -0.015 0.000 1.108 123 L CA 0.616 55.460 54.840 0.006 0.000 0.830 123 L CB -0.202 41.868 42.059 0.019 0.000 0.959 123 L HN 0.584 nan 8.230 nan 0.000 0.457 124 E N -0.762 119.419 120.200 -0.031 0.000 2.423 124 E HA 0.246 4.596 4.350 0.001 0.000 0.269 124 E C -1.197 175.369 176.600 -0.056 0.000 0.948 124 E CA -0.814 55.567 56.400 -0.032 0.000 0.802 124 E CB 1.176 30.862 29.700 -0.024 0.000 1.339 124 E HN -0.167 nan 8.360 nan 0.000 0.445 125 D N 0.770 121.150 120.400 -0.032 0.000 2.487 125 D HA 0.180 4.821 4.640 0.001 0.000 0.243 125 D C -0.685 175.594 176.300 -0.036 0.000 1.154 125 D CA 0.812 54.775 54.000 -0.062 0.000 0.876 125 D CB 0.396 41.293 40.800 0.162 0.000 1.161 125 D HN 0.094 nan 8.370 nan 0.000 0.478 126 S N 1.496 117.082 115.700 -0.190 0.000 2.536 126 S HA 0.535 5.005 4.470 0.001 0.000 0.287 126 S C -0.035 174.552 174.600 -0.022 0.000 1.101 126 S CA -0.748 57.395 58.200 -0.096 0.000 0.950 126 S CB 1.292 64.396 63.200 -0.160 0.000 1.056 126 S HN 0.260 nan 8.310 nan 0.000 0.481 127 I N 2.616 123.207 120.570 0.035 0.000 2.321 127 I HA 0.403 4.574 4.170 0.001 0.000 0.291 127 I C -0.778 175.251 176.117 -0.147 0.000 0.998 127 I CA -0.643 60.679 61.300 0.037 0.000 1.227 127 I CB 1.258 39.302 38.000 0.074 0.000 1.368 127 I HN 0.229 nan 8.210 nan 0.000 0.466 128 V N 7.684 127.487 119.914 -0.185 0.000 2.513 128 V HA 0.462 4.583 4.120 0.001 0.000 0.299 128 V C 0.061 175.970 176.094 -0.307 0.000 1.035 128 V CA -0.556 61.503 62.300 -0.402 0.000 0.889 128 V CB 2.075 33.456 31.823 -0.738 0.000 0.988 128 V HN 0.474 nan 8.190 nan 0.000 0.440 129 I N 4.679 125.060 120.570 -0.315 0.000 2.377 129 I HA 0.434 4.604 4.170 0.001 0.000 0.293 129 I C -1.251 174.645 176.117 -0.368 0.000 0.987 129 I CA -0.581 60.575 61.300 -0.240 0.000 1.185 129 I CB 1.437 39.313 38.000 -0.207 0.000 1.341 129 I HN 0.518 nan 8.210 nan 0.000 0.455 130 Y N 5.685 125.853 120.300 -0.220 0.000 2.345 130 Y HA 0.447 4.997 4.550 0.001 0.000 0.331 130 Y C -0.587 175.211 175.900 -0.170 0.000 0.959 130 Y CA -1.254 56.771 58.100 -0.125 0.000 1.204 130 Y CB 0.373 38.847 38.460 0.025 0.000 1.135 130 Y HN 0.262 nan 8.280 nan 0.000 0.477 131 F N 4.198 124.284 119.950 0.226 0.000 2.421 131 F HA 0.460 4.987 4.527 0.001 0.000 0.358 131 F C 0.112 175.984 175.800 0.120 0.000 1.115 131 F CA -0.742 57.325 58.000 0.113 0.000 1.160 131 F CB 0.405 39.365 39.000 -0.067 0.000 1.123 131 F HN 0.292 nan 8.300 nan 0.000 0.508 132 I N 2.929 123.664 120.570 0.274 0.000 2.377 132 I HA 0.364 4.535 4.170 0.001 0.000 0.293 132 I C 0.280 176.533 176.117 0.226 0.000 0.987 132 I CA -0.421 61.022 61.300 0.238 0.000 1.185 132 I CB 1.848 39.965 38.000 0.195 0.000 1.341 132 I HN 0.651 nan 8.210 nan 0.000 0.455 133 T N 0.269 115.002 114.554 0.298 0.000 2.948 133 T HA 0.585 4.936 4.350 0.001 0.000 0.285 133 T C 0.386 175.336 174.700 0.417 0.000 1.019 133 T CA -0.070 62.227 62.100 0.328 0.000 1.013 133 T CB 1.640 70.775 68.868 0.446 0.000 1.117 133 T HN 0.858 nan 8.240 nan 0.000 0.533 134 H N 0.261 119.411 119.070 0.133 0.000 4.823 134 H HA -0.170 4.386 4.556 0.001 0.000 0.064 134 H C -0.197 175.183 175.328 0.086 0.000 0.599 134 H CA 2.103 58.220 56.048 0.115 0.000 0.956 134 H CB -1.572 28.273 29.762 0.138 0.000 0.432 134 H HN 0.822 nan 8.280 nan 0.000 0.798 135 N N 0.715 119.553 118.700 0.231 0.000 2.264 135 N HA 0.348 5.088 4.740 0.001 0.000 0.288 135 N C -1.286 174.296 175.510 0.120 0.000 1.094 135 N CA -0.686 52.443 53.050 0.132 0.000 0.817 135 N CB 2.772 41.314 38.487 0.091 0.000 1.604 135 N HN 0.270 nan 8.380 nan 0.000 0.473 136 E N 0.322 120.578 120.200 0.093 0.000 2.416 136 E HA -0.031 4.319 4.350 0.001 0.000 0.254 136 E C -0.627 176.049 176.600 0.126 0.000 1.241 136 E CA -0.182 56.288 56.400 0.116 0.000 0.969 136 E CB 0.480 30.243 29.700 0.104 0.000 0.999 136 E HN 0.460 nan 8.360 nan 0.000 0.481 137 Y N 1.207 121.521 120.300 0.024 0.000 2.865 137 Y HA -0.090 4.460 4.550 0.001 0.000 0.338 137 Y C -0.260 175.643 175.900 0.006 0.000 1.269 137 Y CA 0.448 58.553 58.100 0.009 0.000 1.585 137 Y CB 0.272 38.732 38.460 -0.001 0.000 1.224 137 Y HN 0.151 nan 8.280 nan 0.000 0.554 138 S N 8.474 123.929 115.700 -0.410 0.000 2.652 138 S HA 0.389 4.859 4.470 0.001 0.000 0.252 138 S C -1.877 172.476 174.600 -0.412 0.000 1.219 138 S CA -1.458 56.503 58.200 -0.399 0.000 1.151 138 S CB 0.947 64.032 63.200 -0.191 0.000 1.080 138 S HN 0.563 nan 8.310 nan 0.000 0.481 139 P HA -0.107 nan 4.420 nan 0.000 0.216 139 P C -1.627 175.577 177.300 -0.159 0.000 1.167 139 P CA 1.644 64.530 63.100 -0.356 0.000 0.914 139 P CB -0.843 30.696 31.700 -0.268 0.000 0.793 140 P HA -0.188 nan 4.420 nan 0.000 0.218 140 P C 0.922 178.096 177.300 -0.209 0.000 1.150 140 P CA 1.702 64.728 63.100 -0.123 0.000 0.841 140 P CB -0.557 31.088 31.700 -0.091 0.000 0.784 141 H N -2.248 116.739 119.070 -0.139 0.000 2.551 141 H HA 0.174 4.730 4.556 0.001 0.000 0.271 141 H C 0.275 175.514 175.328 -0.148 0.000 0.984 141 H CA -0.164 55.810 56.048 -0.124 0.000 1.164 141 H CB -0.424 29.282 29.762 -0.093 0.000 1.437 141 H HN 0.230 nan 8.280 nan 0.000 0.550 142 E N 2.354 122.511 120.200 -0.072 0.000 2.351 142 E HA 0.107 4.457 4.350 0.001 0.000 0.266 142 E C 0.123 176.578 176.600 -0.241 0.000 1.031 142 E CA 0.034 56.348 56.400 -0.144 0.000 0.911 142 E CB 0.768 30.387 29.700 -0.136 0.000 0.986 142 E HN 0.184 nan 8.360 nan 0.000 0.446 143 R N 1.494 121.727 120.500 -0.446 0.000 2.912 143 R HA 0.639 4.979 4.340 0.001 0.000 0.262 143 R C -0.444 175.402 176.300 -0.755 0.000 1.057 143 R CA -0.716 55.018 56.100 -0.611 0.000 0.981 143 R CB 1.389 31.270 30.300 -0.698 0.000 1.201 143 R HN 0.786 nan 8.270 nan 0.000 0.484 144 c N -1.199 117.169 118.600 -0.388 0.000 3.311 144 c HA 0.789 5.360 4.570 0.001 0.000 0.325 144 c C -0.299 173.898 174.090 0.178 0.000 1.352 144 c CA -1.141 55.178 56.329 -0.016 0.000 1.308 144 c CB 0.680 43.291 42.510 0.167 0.000 1.619 144 c HN 0.898 nan 8.230 nan 0.000 0.469 145 I N -0.323 120.395 120.570 0.248 0.000 2.693 145 I HA 0.715 4.885 4.170 0.001 0.000 0.303 145 I C 0.147 176.322 176.117 0.098 0.000 1.025 145 I CA -0.263 61.118 61.300 0.135 0.000 1.086 145 I CB 1.887 39.910 38.000 0.038 0.000 1.268 145 I HN 0.848 nan 8.210 nan 0.000 0.440 146 S N 2.986 118.722 115.700 0.061 0.000 2.537 146 S HA 0.024 4.495 4.470 0.001 0.000 0.286 146 S C 0.977 175.594 174.600 0.029 0.000 1.299 146 S CA 0.077 58.306 58.200 0.050 0.000 1.067 146 S CB 0.105 63.280 63.200 -0.042 0.000 0.864 146 S HN 0.752 nan 8.310 nan 0.000 0.494 147 Y N 3.851 124.228 120.300 0.129 0.000 2.283 147 Y HA -0.149 4.401 4.550 0.001 0.000 0.285 147 Y C 2.074 178.210 175.900 0.394 0.000 1.176 147 Y CA 1.535 59.800 58.100 0.275 0.000 1.229 147 Y CB -1.338 37.193 38.460 0.119 0.000 0.975 147 Y HN 0.684 nan 8.280 nan 0.000 0.537 148 S N -1.439 113.622 115.700 -1.065 0.000 2.555 148 S HA -0.223 4.247 4.470 0.001 0.000 0.230 148 S C 1.692 176.124 174.600 -0.280 0.000 0.978 148 S CA 0.504 58.245 58.200 -0.765 0.000 0.934 148 S CB -1.215 61.542 63.200 -0.738 0.000 0.766 148 S HN 0.624 nan 8.310 nan 0.000 0.533 149 Y N 2.039 122.160 120.300 -0.298 0.000 2.315 149 Y HA 0.095 4.646 4.550 0.001 0.000 0.288 149 Y C 0.554 176.221 175.900 -0.388 0.000 1.154 149 Y CA 0.599 58.537 58.100 -0.271 0.000 1.229 149 Y CB 0.002 38.324 38.460 -0.230 0.000 0.980 149 Y HN 0.231 nan 8.280 nan 0.000 0.540 150 I N 0.705 121.018 120.570 -0.429 0.000 2.460 150 I HA 0.120 4.290 4.170 0.001 0.000 0.298 150 I C -0.548 175.103 176.117 -0.776 0.000 0.989 150 I CA -1.020 59.780 61.300 -0.833 0.000 1.173 150 I CB 1.137 38.306 38.000 -1.386 0.000 1.338 150 I HN -0.082 nan 8.210 nan 0.000 0.456 151 D N 5.663 125.700 120.400 -0.606 0.000 2.365 151 D HA 0.181 4.821 4.640 0.001 0.000 0.237 151 D C -0.875 175.223 176.300 -0.337 0.000 1.190 151 D CA -0.056 53.738 54.000 -0.344 0.000 0.867 151 D CB 0.202 40.886 40.800 -0.194 0.000 1.050 151 D HN 0.199 nan 8.370 nan 0.000 0.491 152 W N 4.451 125.754 121.300 0.004 0.000 2.316 152 W HA 0.307 4.967 4.660 0.001 0.000 0.321 152 W C -0.907 175.620 176.519 0.013 0.000 1.203 152 W CA -1.577 55.778 57.345 0.016 0.000 1.214 152 W CB 0.805 30.286 29.460 0.035 0.000 1.169 152 W HN 0.365 nan 8.180 nan 0.000 0.561 153 P HA 0.007 nan 4.420 nan 0.000 0.225 153 P C 0.049 177.418 177.300 0.116 0.000 1.156 153 P CA 1.145 64.330 63.100 0.142 0.000 0.787 153 P CB 0.678 32.448 31.700 0.117 0.000 0.802 154 I N 0.354 121.000 120.570 0.128 0.000 2.339 154 I HA 0.184 4.355 4.170 0.001 0.000 0.290 154 I C 1.526 177.677 176.117 0.057 0.000 0.994 154 I CA -0.650 60.689 61.300 0.064 0.000 1.191 154 I CB 1.894 39.908 38.000 0.025 0.000 1.343 154 I HN -0.269 nan 8.210 nan 0.000 0.458 155 K N 3.499 123.924 120.400 0.040 0.000 2.116 155 K HA -0.054 4.266 4.320 0.001 0.000 0.203 155 K C 0.138 176.743 176.600 0.008 0.000 1.052 155 K CA 0.992 57.302 56.287 0.037 0.000 0.952 155 K CB 0.093 32.612 32.500 0.031 0.000 0.729 155 K HN 0.495 nan 8.250 nan 0.000 0.446 156 E N 1.790 121.984 120.200 -0.011 0.000 2.222 156 E HA 0.031 4.381 4.350 0.001 0.000 0.312 156 E C -0.942 175.615 176.600 -0.072 0.000 1.263 156 E CA -0.017 56.363 56.400 -0.034 0.000 1.356 156 E CB 0.018 29.700 29.700 -0.031 0.000 1.180 156 E HN -0.092 nan 8.360 nan 0.000 0.494 157 V N 3.031 122.891 119.914 -0.091 0.000 2.529 157 V HA 0.027 4.147 4.120 0.001 0.000 0.292 157 V C 0.499 176.476 176.094 -0.195 0.000 1.028 157 V CA 0.180 62.373 62.300 -0.178 0.000 1.074 157 V CB 0.095 31.789 31.823 -0.215 0.000 0.958 157 V HN 0.448 nan 8.190 nan 0.000 0.481 158 I N 6.874 127.309 120.570 -0.226 0.000 2.362 158 I HA 0.611 4.782 4.170 0.001 0.000 0.289 158 I C -0.317 175.639 176.117 -0.268 0.000 0.994 158 I CA -0.219 60.959 61.300 -0.205 0.000 1.158 158 I CB 1.472 39.378 38.000 -0.156 0.000 1.315 158 I HN 0.527 nan 8.210 nan 0.000 0.451 159 I N 4.913 125.333 120.570 -0.250 0.000 2.752 159 I HA 0.373 4.543 4.170 0.001 0.000 0.295 159 I C 0.054 176.062 176.117 -0.181 0.000 1.219 159 I CA -0.242 60.888 61.300 -0.283 0.000 1.030 159 I CB 2.268 40.002 38.000 -0.444 0.000 1.259 159 I HN 0.698 nan 8.210 nan 0.000 0.423 160 S N 3.751 119.364 115.700 -0.145 0.000 2.593 160 S HA 0.186 4.656 4.470 0.001 0.000 0.269 160 S C 0.555 175.117 174.600 -0.062 0.000 1.334 160 S CA -0.233 57.916 58.200 -0.084 0.000 1.015 160 S CB 1.196 64.361 63.200 -0.058 0.000 0.912 160 S HN 0.697 nan 8.310 nan 0.000 0.541 161 D N 1.350 121.726 120.400 -0.040 0.000 2.123 161 D HA -0.094 4.546 4.640 0.001 0.000 0.196 161 D C 1.806 178.101 176.300 -0.008 0.000 0.992 161 D CA 1.503 55.489 54.000 -0.022 0.000 0.833 161 D CB -0.170 40.619 40.800 -0.017 0.000 0.954 161 D HN 0.636 nan 8.370 nan 0.000 0.455 162 K N 0.232 120.627 120.400 -0.008 0.000 2.032 162 K HA -0.137 4.183 4.320 0.001 0.000 0.209 162 K C 1.529 178.147 176.600 0.031 0.000 1.048 162 K CA 1.190 57.478 56.287 0.002 0.000 0.927 162 K CB -0.036 32.458 32.500 -0.011 0.000 0.712 162 K HN 0.078 nan 8.250 nan 0.000 0.441 163 D N 0.532 120.953 120.400 0.035 0.000 2.224 163 D HA -0.089 4.551 4.640 0.001 0.000 0.205 163 D C 1.666 178.016 176.300 0.084 0.000 0.965 163 D CA 0.517 54.559 54.000 0.071 0.000 0.852 163 D CB 0.025 40.831 40.800 0.010 0.000 0.947 163 D HN -0.021 nan 8.370 nan 0.000 0.494 164 L N 0.746 121.992 121.223 0.038 0.000 2.191 164 L HA -0.080 4.260 4.340 0.001 0.000 0.212 164 L C 2.068 178.996 176.870 0.096 0.000 1.103 164 L CA 1.427 56.312 54.840 0.075 0.000 0.769 164 L CB -0.786 41.285 42.059 0.020 0.000 0.908 164 L HN 0.103 nan 8.230 nan 0.000 0.438 165 Q N -1.893 117.945 119.800 0.064 0.000 2.378 165 Q HA -0.041 4.299 4.340 0.001 0.000 0.205 165 Q C 0.676 176.711 176.000 0.059 0.000 0.954 165 Q CA 0.005 55.838 55.803 0.050 0.000 0.901 165 Q CB 0.112 28.867 28.738 0.027 0.000 0.981 165 Q HN 0.422 nan 8.270 nan 0.000 0.483 166 c N 3.680 122.331 118.600 0.085 0.000 2.596 166 c HA 0.097 4.668 4.570 0.001 0.000 0.414 166 c C -1.582 172.551 174.090 0.072 0.000 1.396 166 c CA -1.304 55.076 56.329 0.085 0.000 1.698 166 c CB -0.422 42.163 42.510 0.124 0.000 2.572 166 c HN 0.320 nan 8.230 nan 0.000 0.604 167 P HA 0.145 nan 4.420 nan 0.000 0.274 167 P C -0.230 177.098 177.300 0.048 0.000 1.237 167 P CA -0.023 63.106 63.100 0.049 0.000 0.793 167 P CB 0.528 32.256 31.700 0.047 0.000 0.977 168 S N 0.728 116.451 115.700 0.038 0.000 2.584 168 S HA -0.008 4.462 4.470 0.001 0.000 0.270 168 S C 1.553 176.173 174.600 0.034 0.000 1.346 168 S CA -0.512 57.710 58.200 0.036 0.000 1.018 168 S CB -0.095 63.132 63.200 0.044 0.000 0.899 168 S HN 0.479 nan 8.310 nan 0.000 0.542 169 L N 2.676 123.896 121.223 -0.004 0.000 1.990 169 L HA -0.185 4.156 4.340 0.001 0.000 0.213 169 L C 1.967 178.879 176.870 0.070 0.000 1.072 169 L CA 2.073 56.878 54.840 -0.058 0.000 0.755 169 L CB -1.054 40.841 42.059 -0.273 0.000 0.889 169 L HN 0.718 nan 8.230 nan 0.000 0.432 170 E N -0.082 120.175 120.200 0.095 0.000 2.160 170 E HA -0.226 4.124 4.350 0.001 0.000 0.195 170 E C 1.686 178.337 176.600 0.086 0.000 0.991 170 E CA 1.720 58.189 56.400 0.114 0.000 0.810 170 E CB -0.271 29.484 29.700 0.092 0.000 0.742 170 E HN 0.533 nan 8.360 nan 0.000 0.466 171 K N -0.174 120.268 120.400 0.069 0.000 2.373 171 K HA 0.385 4.705 4.320 0.001 0.000 0.202 171 K C -0.036 176.600 176.600 0.059 0.000 1.025 171 K CA 0.061 56.380 56.287 0.053 0.000 1.115 171 K CB 1.215 33.740 32.500 0.041 0.000 0.858 171 K HN 0.049 nan 8.250 nan 0.000 0.525 172 A N 1.765 124.635 122.820 0.083 0.000 2.304 172 A HA 0.227 4.547 4.320 0.001 0.000 0.301 172 A C -0.311 177.343 177.584 0.117 0.000 1.132 172 A CA -0.656 51.446 52.037 0.108 0.000 0.819 172 A CB 0.408 19.500 19.000 0.153 0.000 1.094 172 A HN 0.117 nan 8.150 nan 0.000 0.492 173 E N 1.860 122.127 120.200 0.111 0.000 2.029 173 E HA 0.283 4.633 4.350 0.001 0.000 0.276 173 E C 0.363 177.078 176.600 0.191 0.000 1.163 173 E CA -0.071 56.385 56.400 0.093 0.000 0.909 173 E CB 0.202 29.922 29.700 0.032 0.000 1.046 173 E HN 0.492 nan 8.360 nan 0.000 0.406 174 V N -0.368 119.632 119.914 0.143 0.000 3.488 174 V HA 0.516 4.637 4.120 0.001 0.000 0.291 174 V C 0.243 176.367 176.094 0.050 0.000 1.163 174 V CA -1.052 61.332 62.300 0.140 0.000 0.971 174 V CB 0.343 32.273 31.823 0.178 0.000 1.245 174 V HN 0.300 nan 8.190 nan 0.000 0.456 175 F N 1.106 121.028 119.950 -0.046 0.000 2.399 175 F HA 0.337 4.864 4.527 0.001 0.000 0.342 175 F C 1.178 176.948 175.800 -0.050 0.000 1.106 175 F CA 0.066 58.043 58.000 -0.038 0.000 1.196 175 F CB 0.317 39.259 39.000 -0.097 0.000 1.163 175 F HN 0.578 nan 8.300 nan 0.000 0.547 176 D N 0.000 120.476 120.400 0.126 0.000 6.856 176 D HA 0.000 4.640 4.640 0.001 0.000 0.175 176 D CA 0.000 54.030 54.000 0.050 0.000 0.868 176 D CB 0.000 40.825 40.800 0.041 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683