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_E 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.386 55.300 0.144 0.000 0.988 1 M CB 0.000 32.725 32.600 0.209 0.000 1.302 2 P HA 0.440 nan 4.420 nan 0.000 0.249 2 P C -1.061 175.810 177.300 -0.715 0.000 1.544 2 P CA 0.290 63.190 63.100 -0.333 0.000 0.932 2 P CB -0.353 31.136 31.700 -0.352 0.000 1.524 3 F N -0.272 119.610 119.950 -0.113 0.000 2.581 3 F HA 0.388 4.915 4.527 -0.000 0.000 0.311 3 F C 0.399 175.850 175.800 -0.582 0.000 1.113 3 F CA -0.859 56.918 58.000 -0.371 0.000 0.935 3 F CB 2.146 40.870 39.000 -0.461 0.000 1.232 3 F HN -0.266 nan 8.300 nan 0.000 0.445 4 E N 2.436 122.360 120.200 -0.460 0.000 2.195 4 E HA 0.605 4.955 4.350 0.000 0.000 0.271 4 E C -1.640 174.572 176.600 -0.646 0.000 0.923 4 E CA -0.825 55.320 56.400 -0.426 0.000 0.790 4 E CB 2.354 31.943 29.700 -0.184 0.000 1.155 4 E HN 0.345 nan 8.360 nan 0.000 0.402 5 F N 1.115 121.049 119.950 -0.026 0.000 2.518 5 F HA 0.295 4.822 4.527 -0.000 0.000 0.323 5 F C 0.321 176.080 175.800 -0.068 0.000 1.129 5 F CA -0.888 57.072 58.000 -0.068 0.000 0.920 5 F CB 1.641 40.584 39.000 -0.096 0.000 1.160 5 F HN 0.179 nan 8.300 nan 0.000 0.440 6 E N 1.783 122.028 120.200 0.075 0.000 2.156 6 E HA 0.147 4.497 4.350 0.000 0.000 0.279 6 E C -0.939 175.682 176.600 0.035 0.000 0.965 6 E CA -0.895 55.517 56.400 0.020 0.000 0.789 6 E CB 1.816 31.483 29.700 -0.056 0.000 1.098 6 E HN 0.361 nan 8.360 nan 0.000 0.397 7 N N 3.912 122.627 118.700 0.026 0.000 2.401 7 N HA 0.066 4.806 4.740 0.000 0.000 0.255 7 N C -0.002 175.509 175.510 0.001 0.000 1.110 7 N CA 0.023 53.082 53.050 0.015 0.000 0.949 7 N CB 0.533 39.026 38.487 0.010 0.000 1.110 7 N HN 0.525 nan 8.380 nan 0.000 0.490 8 L N 2.298 123.518 121.223 -0.005 0.000 2.640 8 L HA 0.369 4.709 4.340 0.000 0.000 0.230 8 L C 0.947 177.809 176.870 -0.014 0.000 1.123 8 L CA -0.116 54.716 54.840 -0.013 0.000 0.900 8 L CB -0.566 41.483 42.059 -0.016 0.000 1.146 8 L HN 0.770 nan 8.230 nan 0.000 0.484 9 G N -0.279 108.515 108.800 -0.009 0.000 2.629 9 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 9 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 9 G C 0.160 175.068 174.900 0.013 0.000 1.232 9 G CA -0.421 44.682 45.100 0.005 0.000 0.803 9 G HN 0.168 nan 8.290 nan 0.000 0.638 10 M N -0.605 119.029 119.600 0.058 0.000 2.811 10 M HA -0.228 4.252 4.480 0.000 0.000 0.183 10 M C 1.815 178.174 176.300 0.098 0.000 0.618 10 M CA 2.316 57.705 55.300 0.148 0.000 0.633 10 M CB -1.760 31.041 32.600 0.335 0.000 2.305 10 M HN 2.943 nan 8.290 nan 0.000 0.472 11 G N 0.100 108.902 108.800 0.002 0.000 2.176 11 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 11 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 11 G C -0.005 174.810 174.900 -0.141 0.000 0.986 11 G CA 0.069 45.153 45.100 -0.026 0.000 0.643 11 G HN 0.539 nan 8.290 nan 0.000 0.522 12 I N 1.484 121.915 120.570 -0.232 0.000 2.416 12 I HA 0.472 4.642 4.170 0.000 0.000 0.288 12 I C 0.490 176.586 176.117 -0.036 0.000 1.051 12 I CA -0.209 60.938 61.300 -0.255 0.000 1.375 12 I CB 0.920 38.736 38.000 -0.306 0.000 1.407 12 I HN 0.030 nan 8.210 nan 0.000 0.516 13 I N 7.139 127.756 120.570 0.078 0.000 2.447 13 I HA 0.270 4.440 4.170 0.000 0.000 0.287 13 I C -0.668 175.526 176.117 0.128 0.000 1.023 13 I CA -0.743 60.639 61.300 0.137 0.000 1.083 13 I CB 2.004 40.123 38.000 0.197 0.000 1.245 13 I HN 0.369 nan 8.210 nan 0.000 0.434 14 L N 7.997 129.255 121.223 0.057 0.000 2.290 14 L HA 0.511 4.851 4.340 0.000 0.000 0.284 14 L C -0.649 176.221 176.870 -0.000 0.000 1.078 14 L CA 0.261 55.099 54.840 -0.002 0.000 0.815 14 L CB 0.468 42.451 42.059 -0.128 0.000 1.162 14 L HN 0.400 nan 8.230 nan 0.000 0.435 15 I N 5.325 125.908 120.570 0.022 0.000 2.406 15 I HA 0.370 4.540 4.170 0.000 0.000 0.290 15 I C -0.528 175.592 176.117 0.005 0.000 0.999 15 I CA -0.713 60.577 61.300 -0.017 0.000 1.124 15 I CB 1.357 39.397 38.000 0.065 0.000 1.289 15 I HN 0.528 nan 8.210 nan 0.000 0.441 16 K N 6.692 127.051 120.400 -0.069 0.000 2.464 16 K HA 0.471 4.791 4.320 0.000 0.000 0.252 16 K C -2.753 173.862 176.600 0.025 0.000 1.000 16 K CA -1.767 54.565 56.287 0.076 0.000 0.951 16 K CB 1.162 33.704 32.500 0.071 0.000 1.183 16 K HN 0.169 nan 8.250 nan 0.000 0.445 17 P HA -0.001 nan 4.420 nan 0.000 0.272 17 P C -0.787 176.366 177.300 -0.245 0.000 1.223 17 P CA -0.500 62.536 63.100 -0.106 0.000 0.784 17 P CB 0.611 32.306 31.700 -0.009 0.000 0.923 18 K N 1.678 121.847 120.400 -0.384 0.000 2.297 18 K HA 0.303 4.623 4.320 0.000 0.000 0.286 18 K C -1.009 175.319 176.600 -0.453 0.000 1.053 18 K CA -0.446 55.596 56.287 -0.409 0.000 0.940 18 K CB 0.219 32.465 32.500 -0.424 0.000 1.019 18 K HN 0.161 nan 8.250 nan 0.000 0.475 19 V N 5.886 125.493 119.914 -0.511 0.000 2.427 19 V HA 0.325 4.445 4.120 0.000 0.000 0.286 19 V C -0.661 175.164 176.094 -0.448 0.000 1.034 19 V CA -0.645 61.391 62.300 -0.440 0.000 0.893 19 V CB 0.905 32.368 31.823 -0.600 0.000 0.982 19 V HN 0.601 nan 8.190 nan 0.000 0.452 20 F N 6.683 126.645 119.950 0.020 0.000 2.307 20 F HA 0.446 4.973 4.527 -0.000 0.000 0.369 20 F C -2.008 173.879 175.800 0.145 0.000 1.076 20 F CA -2.208 55.843 58.000 0.085 0.000 1.149 20 F CB 1.400 40.484 39.000 0.139 0.000 1.410 20 F HN 0.336 nan 8.300 nan 0.000 0.481 21 P HA 0.327 nan 4.420 nan 0.000 0.286 21 P C -1.143 176.265 177.300 0.180 0.000 1.261 21 P CA -0.227 63.007 63.100 0.222 0.000 0.821 21 P CB 2.238 34.016 31.700 0.130 0.000 1.013 22 D N 0.554 121.052 120.400 0.163 0.000 3.057 22 D HA 0.126 4.766 4.640 0.000 0.000 0.328 22 D C 0.816 177.167 176.300 0.086 0.000 1.317 22 D CA -0.676 53.388 54.000 0.106 0.000 0.973 22 D CB 0.156 41.008 40.800 0.086 0.000 1.424 22 D HN 0.284 nan 8.370 nan 0.000 0.569 23 K N -0.309 120.126 120.400 0.057 0.000 2.283 23 K HA 0.030 4.350 4.320 0.000 0.000 0.202 23 K C 1.551 178.174 176.600 0.039 0.000 1.048 23 K CA 0.701 57.014 56.287 0.044 0.000 0.948 23 K CB -0.003 32.515 32.500 0.029 0.000 0.742 23 K HN 0.177 nan 8.250 nan 0.000 0.458 24 R N 0.508 121.031 120.500 0.038 0.000 2.153 24 R HA 0.102 4.442 4.340 0.000 0.000 0.218 24 R C 1.106 177.414 176.300 0.013 0.000 1.072 24 R CA 0.732 56.845 56.100 0.021 0.000 0.990 24 R CB 0.236 30.544 30.300 0.014 0.000 0.889 24 R HN 0.519 nan 8.270 nan 0.000 0.452 25 G N 0.160 108.988 108.800 0.046 0.000 2.061 25 G HA2 -0.043 3.917 3.960 0.000 0.000 0.059 25 G HA3 -0.043 3.917 3.960 0.000 0.000 0.059 25 G C -1.138 173.863 174.900 0.168 0.000 1.013 25 G CA -0.304 44.816 45.100 0.034 0.000 1.185 25 G HN 0.215 nan 8.290 nan 0.000 0.410 26 F N -1.388 118.631 119.950 0.115 0.000 2.711 26 F HA 0.908 5.435 4.527 0.000 0.000 0.313 26 F C -1.367 174.558 175.800 0.210 0.000 1.141 26 F CA -1.948 56.136 58.000 0.139 0.000 0.941 26 F CB 1.683 40.730 39.000 0.078 0.000 1.349 26 F HN 0.788 nan 8.300 nan 0.000 0.464 27 F N 2.692 122.861 119.950 0.365 0.000 2.591 27 F HA 0.834 5.361 4.527 -0.000 0.000 0.309 27 F C -1.892 174.074 175.800 0.277 0.000 1.098 27 F CA -1.114 57.032 58.000 0.242 0.000 0.937 27 F CB 2.046 41.124 39.000 0.131 0.000 1.250 27 F HN 0.817 nan 8.300 nan 0.000 0.447 28 L N 1.317 122.173 121.223 -0.611 0.000 2.518 28 L HA 0.641 4.981 4.340 0.000 0.000 0.257 28 L C -1.750 174.755 176.870 -0.609 0.000 0.980 28 L CA -1.024 53.576 54.840 -0.399 0.000 0.837 28 L CB 2.252 44.172 42.059 -0.232 0.000 1.410 28 L HN 0.567 nan 8.230 nan 0.000 0.410 29 E N 0.966 120.999 120.200 -0.280 0.000 2.167 29 E HA 0.327 4.677 4.350 0.000 0.000 0.284 29 E C 0.164 176.800 176.600 0.059 0.000 1.016 29 E CA -0.573 55.757 56.400 -0.117 0.000 0.817 29 E CB 2.438 32.127 29.700 -0.019 0.000 1.080 29 E HN 0.557 nan 8.360 nan 0.000 0.397 30 V N 3.606 123.581 119.914 0.103 0.000 2.436 30 V HA 0.047 4.167 4.120 0.000 0.000 0.240 30 V C 0.220 176.467 176.094 0.255 0.000 1.040 30 V CA 0.645 63.048 62.300 0.171 0.000 1.052 30 V CB 0.018 31.861 31.823 0.032 0.000 0.707 30 V HN 0.519 nan 8.190 nan 0.000 0.469 31 F N 1.448 121.298 119.950 -0.167 0.000 2.529 31 F HA 0.690 5.217 4.527 0.000 0.000 0.320 31 F C -0.665 174.804 175.800 -0.553 0.000 1.118 31 F CA -1.271 56.260 58.000 -0.782 0.000 0.915 31 F CB 1.424 39.932 39.000 -0.820 0.000 1.161 31 F HN -0.181 nan 8.300 nan 0.000 0.445 32 K N 4.337 123.873 120.400 -1.440 0.000 2.541 32 K HA 0.237 4.557 4.320 0.000 0.000 0.250 32 K C 0.338 176.334 176.600 -1.006 0.000 0.950 32 K CA -0.562 55.123 56.287 -1.003 0.000 0.805 32 K CB 2.106 34.488 32.500 -0.196 0.000 1.166 32 K HN 0.740 nan 8.250 nan 0.000 0.430 33 S N 2.098 117.221 115.700 -0.962 0.000 2.365 33 S HA -0.239 4.231 4.470 0.000 0.000 0.225 33 S C 1.616 176.132 174.600 -0.139 0.000 1.039 33 S CA 2.027 59.971 58.200 -0.427 0.000 1.033 33 S CB 0.078 63.141 63.200 -0.228 0.000 0.887 33 S HN 0.719 nan 8.310 nan 0.000 0.447 34 E N -0.080 120.051 120.200 -0.115 0.000 2.047 34 E HA -0.166 4.184 4.350 0.000 0.000 0.191 34 E C 1.513 178.128 176.600 0.025 0.000 0.987 34 E CA 1.606 57.989 56.400 -0.029 0.000 0.799 34 E CB -0.220 29.469 29.700 -0.019 0.000 0.752 34 E HN 0.540 nan 8.360 nan 0.000 0.449 35 D N -0.319 120.130 120.400 0.081 0.000 2.144 35 D HA -0.144 4.496 4.640 0.000 0.000 0.199 35 D C 1.502 177.894 176.300 0.153 0.000 0.984 35 D CA 0.875 54.986 54.000 0.184 0.000 0.834 35 D CB -0.212 40.812 40.800 0.372 0.000 0.955 35 D HN 0.214 nan 8.370 nan 0.000 0.465 36 F N 0.692 120.538 119.950 -0.173 0.000 2.234 36 F HA -0.015 4.512 4.527 0.000 0.000 0.296 36 F C 2.531 178.194 175.800 -0.227 0.000 1.089 36 F CA 0.768 58.639 58.000 -0.214 0.000 1.343 36 F CB -0.891 38.059 39.000 -0.084 0.000 1.040 36 F HN -0.114 nan 8.300 nan 0.000 0.498 37 T N -0.410 114.160 114.554 0.027 0.000 2.746 37 T HA -0.235 4.115 4.350 0.000 0.000 0.267 37 T C 2.015 176.659 174.700 -0.093 0.000 1.039 37 T CA 1.582 63.657 62.100 -0.041 0.000 1.142 37 T CB -0.212 68.647 68.868 -0.014 0.000 0.866 37 T HN -0.037 nan 8.240 nan 0.000 0.444 38 K N 0.991 121.338 120.400 -0.089 0.000 2.127 38 K HA -0.046 4.274 4.320 0.000 0.000 0.208 38 K C 1.609 178.084 176.600 -0.208 0.000 1.047 38 K CA 1.334 57.553 56.287 -0.113 0.000 0.927 38 K CB -0.177 32.278 32.500 -0.075 0.000 0.716 38 K HN 0.218 nan 8.250 nan 0.000 0.450 39 M N 0.185 119.579 119.600 -0.343 0.000 2.431 39 M HA 0.194 4.674 4.480 0.000 0.000 0.237 39 M C -0.271 175.805 176.300 -0.374 0.000 1.130 39 M CA 0.404 55.413 55.300 -0.486 0.000 1.002 39 M CB -0.203 31.842 32.600 -0.924 0.000 1.524 39 M HN 0.119 nan 8.290 nan 0.000 0.482 40 R N 0.091 120.437 120.500 -0.257 0.000 3.776 40 R HA -0.132 4.208 4.340 0.000 0.000 0.312 40 R C -0.582 175.570 176.300 -0.246 0.000 1.181 40 R CA 0.370 56.372 56.100 -0.164 0.000 0.836 40 R CB -2.488 27.772 30.300 -0.067 0.000 1.324 40 R HN 0.332 nan 8.270 nan 0.000 0.501 41 I N 2.488 122.791 120.570 -0.446 0.000 2.297 41 I HA 0.247 4.417 4.170 0.000 0.000 0.291 41 I C -1.428 174.539 176.117 -0.251 0.000 1.033 41 I CA -2.126 58.779 61.300 -0.658 0.000 1.253 41 I CB 0.832 38.277 38.000 -0.924 0.000 1.396 41 I HN -0.145 nan 8.210 nan 0.000 0.476 42 P HA 0.141 nan 4.420 nan 0.000 0.289 42 P C -0.798 176.438 177.300 -0.106 0.000 1.299 42 P CA -0.576 62.441 63.100 -0.138 0.000 0.766 42 P CB 0.614 32.155 31.700 -0.265 0.000 1.226 43 N N -1.294 117.365 118.700 -0.069 0.000 2.482 43 N HA 0.161 4.901 4.740 0.000 0.000 0.260 43 N C -0.371 174.976 175.510 -0.270 0.000 1.236 43 N CA -0.650 52.368 53.050 -0.054 0.000 0.938 43 N CB 0.464 38.989 38.487 0.063 0.000 1.128 43 N HN 0.114 nan 8.380 nan 0.000 0.448 44 V N 2.997 122.554 119.914 -0.595 0.000 2.508 44 V HA 0.001 4.121 4.120 0.000 0.000 0.281 44 V C 1.096 177.059 176.094 -0.218 0.000 1.041 44 V CA 0.199 62.200 62.300 -0.499 0.000 1.016 44 V CB 0.466 31.755 31.823 -0.889 0.000 0.984 44 V HN 0.581 nan 8.190 nan 0.000 0.478 45 I N 1.713 122.228 120.570 -0.092 0.000 4.181 45 I HA 0.410 4.580 4.170 0.000 0.000 0.331 45 I C 0.441 176.570 176.117 0.019 0.000 1.312 45 I CA 0.490 61.775 61.300 -0.024 0.000 1.146 45 I CB 0.017 38.018 38.000 0.003 0.000 1.074 45 I HN 0.654 nan 8.210 nan 0.000 0.402 46 Q N 0.312 120.138 119.800 0.042 0.000 2.391 46 Q HA 0.609 4.949 4.340 0.000 0.000 0.279 46 Q C -1.500 174.583 176.000 0.138 0.000 1.028 46 Q CA -0.523 55.329 55.803 0.083 0.000 0.836 46 Q CB 2.349 31.148 28.738 0.101 0.000 1.414 46 Q HN 0.195 nan 8.270 nan 0.000 0.397 47 T N 3.012 117.663 114.554 0.162 0.000 2.879 47 T HA 0.548 4.898 4.350 0.000 0.000 0.290 47 T C -1.067 173.741 174.700 0.180 0.000 0.993 47 T CA -0.734 61.526 62.100 0.268 0.000 0.975 47 T CB 0.901 69.986 68.868 0.361 0.000 0.981 47 T HN 0.522 nan 8.240 nan 0.000 0.439 48 N N 2.332 121.144 118.700 0.186 0.000 2.457 48 N HA 0.824 5.564 4.740 0.000 0.000 0.290 48 N C -0.618 175.037 175.510 0.242 0.000 1.232 48 N CA -0.890 52.226 53.050 0.110 0.000 0.852 48 N CB 1.736 40.159 38.487 -0.105 0.000 1.313 48 N HN 0.736 nan 8.380 nan 0.000 0.522 49 M N -1.734 117.984 119.600 0.197 0.000 2.569 49 M HA 0.725 5.205 4.480 0.000 0.000 0.279 49 M C -1.151 175.308 176.300 0.265 0.000 1.253 49 M CA -0.697 54.751 55.300 0.246 0.000 0.867 49 M CB 2.366 35.024 32.600 0.097 0.000 1.727 49 M HN 0.473 nan 8.290 nan 0.000 0.467 50 S N 0.800 116.678 115.700 0.296 0.000 2.588 50 S HA 0.819 5.289 4.470 0.000 0.000 0.275 50 S C -1.530 173.206 174.600 0.227 0.000 1.130 50 S CA -0.743 57.615 58.200 0.264 0.000 0.855 50 S CB 1.900 65.311 63.200 0.352 0.000 1.116 50 S HN 0.849 nan 8.310 nan 0.000 0.472 51 F N 1.510 121.506 119.950 0.076 0.000 2.469 51 F HA 0.767 5.294 4.527 0.000 0.000 0.332 51 F C -0.673 175.168 175.800 0.068 0.000 1.103 51 F CA -0.207 57.822 58.000 0.049 0.000 0.979 51 F CB 1.922 40.936 39.000 0.023 0.000 1.137 51 F HN 0.693 nan 8.300 nan 0.000 0.463 52 S N 5.958 121.165 115.700 -0.821 0.000 2.594 52 S HA 0.427 4.897 4.470 0.000 0.000 0.296 52 S C -0.569 173.542 174.600 -0.815 0.000 1.124 52 S CA -0.848 57.016 58.200 -0.560 0.000 1.011 52 S CB 1.642 64.752 63.200 -0.149 0.000 1.016 52 S HN 0.796 nan 8.310 nan 0.000 0.485 53 R N 2.028 122.203 120.500 -0.541 0.000 2.756 53 R HA 0.068 4.408 4.340 0.000 0.000 0.264 53 R C 0.246 176.424 176.300 -0.202 0.000 1.026 53 R CA -0.116 55.812 56.100 -0.287 0.000 1.121 53 R CB 0.383 30.624 30.300 -0.099 0.000 0.999 53 R HN 0.637 nan 8.270 nan 0.000 0.449 54 K N 1.310 121.637 120.400 -0.122 0.000 2.484 54 K HA -0.054 4.266 4.320 0.000 0.000 0.280 54 K C 0.563 177.111 176.600 -0.087 0.000 1.013 54 K CA 1.300 57.536 56.287 -0.085 0.000 1.029 54 K CB 0.132 32.607 32.500 -0.042 0.000 0.902 54 K HN 0.802 nan 8.250 nan 0.000 0.481 55 G N 2.090 110.834 108.800 -0.093 0.000 2.217 55 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 55 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 55 G C 0.048 174.833 174.900 -0.191 0.000 0.990 55 G CA 0.016 45.049 45.100 -0.111 0.000 0.627 55 G HN 0.576 nan 8.290 nan 0.000 0.522 56 V N 1.131 120.919 119.914 -0.210 0.000 2.694 56 V HA 0.375 4.495 4.120 0.000 0.000 0.306 56 V C 0.818 176.641 176.094 -0.451 0.000 1.054 56 V CA 0.389 62.513 62.300 -0.293 0.000 1.161 56 V CB 1.566 33.236 31.823 -0.254 0.000 0.916 56 V HN 0.400 nan 8.190 nan 0.000 0.490 57 V N 6.783 126.343 119.914 -0.591 0.000 2.487 57 V HA 0.566 4.686 4.120 0.000 0.000 0.298 57 V C -0.079 175.551 176.094 -0.775 0.000 1.028 57 V CA -0.821 60.956 62.300 -0.871 0.000 0.860 57 V CB 1.905 33.093 31.823 -1.059 0.000 0.991 57 V HN 0.852 nan 8.190 nan 0.000 0.427 58 R N 2.857 122.780 120.500 -0.962 0.000 2.561 58 R HA 0.828 5.168 4.340 0.000 0.000 0.297 58 R C 0.121 176.016 176.300 -0.675 0.000 0.969 58 R CA -0.330 55.351 56.100 -0.697 0.000 0.879 58 R CB 2.187 32.082 30.300 -0.674 0.000 1.178 58 R HN 1.091 nan 8.270 nan 0.000 0.445 59 G N 1.709 110.107 108.800 -0.669 0.000 2.334 59 G HA2 0.013 3.973 3.960 0.000 0.000 0.315 59 G HA3 0.013 3.973 3.960 0.000 0.000 0.315 59 G C -1.638 173.030 174.900 -0.387 0.000 1.284 59 G CA -1.177 43.399 45.100 -0.873 0.000 0.985 59 G HN 0.341 nan 8.290 nan 0.000 0.504 60 L N 1.155 122.289 121.223 -0.148 0.000 2.265 60 L HA 0.548 4.888 4.340 0.000 0.000 0.289 60 L C 0.109 177.010 176.870 0.052 0.000 1.033 60 L CA -0.766 54.019 54.840 -0.091 0.000 0.814 60 L CB 1.035 43.152 42.059 0.096 0.000 1.203 60 L HN 0.570 nan 8.230 nan 0.000 0.423 61 H N 2.726 121.922 119.070 0.211 0.000 2.499 61 H HA 0.642 5.198 4.556 0.000 0.000 0.340 61 H C -1.116 174.426 175.328 0.357 0.000 1.148 61 H CA -0.670 55.484 56.048 0.177 0.000 1.215 61 H CB 1.761 31.606 29.762 0.139 0.000 1.529 61 H HN 0.547 nan 8.280 nan 0.000 0.510 62 Y N -1.287 119.202 120.300 0.314 0.000 2.609 62 Y HA 0.368 4.919 4.550 0.000 0.000 0.336 62 Y C -1.446 174.581 175.900 0.212 0.000 1.129 62 Y CA -1.320 56.961 58.100 0.301 0.000 1.040 62 Y CB 1.158 39.855 38.460 0.396 0.000 1.310 62 Y HN 0.497 nan 8.280 nan 0.000 0.460 63 Q N 2.078 122.085 119.800 0.345 0.000 2.274 63 Q HA 0.531 4.871 4.340 0.000 0.000 0.260 63 Q C -0.984 175.168 176.000 0.253 0.000 0.974 63 Q CA -1.326 54.596 55.803 0.199 0.000 0.876 63 Q CB 2.368 31.206 28.738 0.166 0.000 1.297 63 Q HN 0.808 nan 8.270 nan 0.000 0.446 64 R N 0.269 120.814 120.500 0.075 0.000 2.459 64 R HA 0.354 4.694 4.340 0.000 0.000 0.281 64 R C -0.244 176.119 176.300 0.104 0.000 1.050 64 R CA -0.644 55.407 56.100 -0.081 0.000 1.055 64 R CB 0.105 30.322 30.300 -0.138 0.000 1.045 64 R HN 0.263 nan 8.270 nan 0.000 0.495 65 T N 3.823 118.468 114.554 0.152 0.000 2.872 65 T HA -0.007 4.343 4.350 0.000 0.000 0.292 65 T C -1.445 173.325 174.700 0.117 0.000 1.036 65 T CA -0.182 62.008 62.100 0.150 0.000 1.136 65 T CB 0.312 69.281 68.868 0.168 0.000 1.052 65 T HN 0.618 nan 8.240 nan 0.000 0.512 66 P HA 0.229 nan 4.420 nan 0.000 0.254 66 P C 0.118 177.369 177.300 -0.082 0.000 1.494 66 P CA 0.046 63.153 63.100 0.012 0.000 0.961 66 P CB 0.414 32.126 31.700 0.019 0.000 1.493 67 K N 1.051 121.352 120.400 -0.165 0.000 2.726 67 K HA 0.109 4.429 4.320 0.000 0.000 0.209 67 K C 0.758 177.368 176.600 0.017 0.000 1.082 67 K CA -0.083 56.093 56.287 -0.186 0.000 1.081 67 K CB 0.796 32.985 32.500 -0.519 0.000 0.830 67 K HN 0.329 nan 8.250 nan 0.000 0.470 68 E N 1.269 121.537 120.200 0.114 0.000 2.438 68 E HA -0.037 4.313 4.350 0.000 0.000 0.261 68 E C -0.676 176.018 176.600 0.157 0.000 1.103 68 E CA 0.445 56.972 56.400 0.213 0.000 0.959 68 E CB 0.727 30.560 29.700 0.222 0.000 0.958 68 E HN 0.103 nan 8.360 nan 0.000 0.447 69 Q N 0.472 120.384 119.800 0.187 0.000 2.347 69 Q HA 0.582 4.922 4.340 0.000 0.000 0.271 69 Q C -0.352 175.754 176.000 0.177 0.000 1.064 69 Q CA -0.888 55.045 55.803 0.216 0.000 0.800 69 Q CB 2.389 31.265 28.738 0.230 0.000 1.304 69 Q HN 0.752 nan 8.270 nan 0.000 0.438 70 G N 1.578 110.577 108.800 0.331 0.000 2.451 70 G HA2 0.613 4.573 3.960 0.000 0.000 0.303 70 G HA3 0.613 4.573 3.960 0.000 0.000 0.303 70 G C -0.863 174.201 174.900 0.273 0.000 1.166 70 G CA -0.372 44.856 45.100 0.214 0.000 0.884 70 G HN 0.382 nan 8.290 nan 0.000 0.514 71 K N 0.255 120.732 120.400 0.128 0.000 2.513 71 K HA 0.387 4.707 4.320 0.000 0.000 0.251 71 K C -1.164 175.629 176.600 0.323 0.000 0.939 71 K CA -0.495 55.929 56.287 0.228 0.000 0.793 71 K CB 2.621 35.178 32.500 0.094 0.000 1.241 71 K HN 0.355 nan 8.250 nan 0.000 0.431 72 I N 4.285 125.113 120.570 0.430 0.000 2.330 72 I HA 0.325 4.495 4.170 0.000 0.000 0.289 72 I C -0.419 175.819 176.117 0.203 0.000 1.001 72 I CA -0.844 60.703 61.300 0.413 0.000 1.193 72 I CB 0.859 39.215 38.000 0.594 0.000 1.345 72 I HN 0.311 nan 8.210 nan 0.000 0.461 73 I N 7.433 128.052 120.570 0.082 0.000 2.359 73 I HA 0.499 4.669 4.170 0.000 0.000 0.294 73 I C -0.232 175.923 176.117 0.064 0.000 0.987 73 I CA -0.556 60.682 61.300 -0.103 0.000 1.225 73 I CB 0.780 38.627 38.000 -0.256 0.000 1.366 73 I HN 0.510 nan 8.210 nan 0.000 0.466 74 F N 4.401 124.184 119.950 -0.278 0.000 2.685 74 F HA 0.799 5.326 4.527 0.000 0.000 0.315 74 F C -1.341 174.325 175.800 -0.223 0.000 1.126 74 F CA -1.050 56.839 58.000 -0.184 0.000 0.950 74 F CB 1.652 40.602 39.000 -0.084 0.000 1.360 74 F HN -0.070 nan 8.300 nan 0.000 0.469 75 V N 2.135 121.988 119.914 -0.100 0.000 2.380 75 V HA 0.300 4.420 4.120 0.000 0.000 0.272 75 V C -1.907 174.162 176.094 -0.040 0.000 1.011 75 V CA -1.118 61.067 62.300 -0.192 0.000 0.826 75 V CB 1.099 32.823 31.823 -0.164 0.000 1.040 75 V HN 0.744 nan 8.190 nan 0.000 0.441 76 P HA 0.009 nan 4.420 nan 0.000 0.233 76 P C 0.317 177.658 177.300 0.069 0.000 1.167 76 P CA 0.701 63.869 63.100 0.113 0.000 0.770 76 P CB 0.772 32.557 31.700 0.143 0.000 0.837 77 K N 0.316 120.721 120.400 0.007 0.000 2.581 77 K HA 0.487 4.807 4.320 0.000 0.000 0.249 77 K C -0.002 176.598 176.600 -0.001 0.000 0.966 77 K CA 0.156 56.460 56.287 0.029 0.000 0.811 77 K CB 1.967 34.509 32.500 0.069 0.000 1.223 77 K HN 0.228 nan 8.250 nan 0.000 0.438 78 G N 3.253 112.049 108.800 -0.006 0.000 2.512 78 G HA2 -0.158 3.802 3.960 0.000 0.000 0.210 78 G HA3 -0.158 3.802 3.960 0.000 0.000 0.210 78 G C -1.375 173.493 174.900 -0.053 0.000 1.295 78 G CA -0.788 44.297 45.100 -0.024 0.000 0.934 78 G HN 0.596 nan 8.290 nan 0.000 0.554 79 R N -0.299 120.170 120.500 -0.052 0.000 2.515 79 R HA 0.580 4.920 4.340 0.000 0.000 0.278 79 R C -0.138 176.145 176.300 -0.029 0.000 1.107 79 R CA -0.356 55.718 56.100 -0.044 0.000 0.945 79 R CB 1.549 31.835 30.300 -0.023 0.000 1.219 79 R HN 1.012 nan 8.270 nan 0.000 0.434 80 I N -0.239 120.314 120.570 -0.028 0.000 2.740 80 I HA 0.558 4.728 4.170 0.000 0.000 0.303 80 I C -1.194 174.982 176.117 0.099 0.000 1.044 80 I CA -1.315 60.002 61.300 0.027 0.000 1.064 80 I CB 1.938 39.883 38.000 -0.090 0.000 1.249 80 I HN 0.427 nan 8.210 nan 0.000 0.433 81 L N 3.950 125.290 121.223 0.195 0.000 2.259 81 L HA 0.477 4.817 4.340 0.000 0.000 0.288 81 L C -0.749 176.336 176.870 0.358 0.000 1.051 81 L CA 0.453 55.445 54.840 0.253 0.000 0.824 81 L CB 0.319 42.549 42.059 0.285 0.000 1.206 81 L HN 0.653 nan 8.230 nan 0.000 0.429 82 D N 3.031 123.598 120.400 0.279 0.000 2.210 82 D HA 0.577 5.217 4.640 0.000 0.000 0.249 82 D C -1.125 175.359 176.300 0.306 0.000 1.062 82 D CA 0.025 54.225 54.000 0.334 0.000 0.891 82 D CB 1.542 42.491 40.800 0.248 0.000 1.186 82 D HN 0.290 nan 8.370 nan 0.000 0.432 83 V N 1.768 121.894 119.914 0.354 0.000 2.638 83 V HA 0.791 4.911 4.120 0.000 0.000 0.306 83 V C -0.463 175.808 176.094 0.296 0.000 1.052 83 V CA -0.987 61.465 62.300 0.253 0.000 0.885 83 V CB 1.574 33.474 31.823 0.130 0.000 0.999 83 V HN 0.710 nan 8.190 nan 0.000 0.424 84 A N 3.990 126.963 122.820 0.254 0.000 2.330 84 A HA 0.900 5.220 4.320 0.000 0.000 0.313 84 A C -1.027 176.771 177.584 0.357 0.000 1.124 84 A CA -0.579 51.622 52.037 0.274 0.000 0.774 84 A CB 1.718 20.777 19.000 0.099 0.000 1.198 84 A HN 0.754 nan 8.150 nan 0.000 0.465 85 V N 2.665 122.789 119.914 0.350 0.000 2.409 85 V HA 0.248 4.368 4.120 0.000 0.000 0.291 85 V C -0.352 175.729 176.094 -0.021 0.000 1.020 85 V CA -0.794 61.626 62.300 0.200 0.000 0.848 85 V CB 1.616 33.455 31.823 0.026 0.000 0.990 85 V HN 0.936 nan 8.190 nan 0.000 0.430 86 D N 3.752 124.006 120.400 -0.243 0.000 2.434 86 D HA 0.095 4.735 4.640 0.000 0.000 0.252 86 D C 0.542 176.474 176.300 -0.615 0.000 1.185 86 D CA 0.359 53.858 54.000 -0.835 0.000 0.886 86 D CB 1.492 41.973 40.800 -0.532 0.000 1.148 86 D HN 0.530 nan 8.370 nan 0.000 0.483 87 V N 1.844 121.435 119.914 -0.538 0.000 2.909 87 V HA 0.395 4.515 4.120 0.000 0.000 0.362 87 V C 0.310 176.489 176.094 0.142 0.000 1.356 87 V CA -0.725 61.435 62.300 -0.234 0.000 1.195 87 V CB -0.375 31.227 31.823 -0.369 0.000 1.256 87 V HN 0.246 nan 8.190 nan 0.000 0.567 88 R N 1.056 121.598 120.500 0.070 0.000 2.198 88 R HA 0.425 4.765 4.340 0.000 0.000 0.339 88 R C 1.078 177.464 176.300 0.143 0.000 1.020 88 R CA -0.543 55.608 56.100 0.084 0.000 0.864 88 R CB 1.559 31.797 30.300 -0.104 0.000 1.105 88 R HN 0.165 nan 8.270 nan 0.000 0.463 89 K N 1.513 121.878 120.400 -0.058 0.000 2.063 89 K HA -0.130 4.190 4.320 0.000 0.000 0.208 89 K C 1.558 177.966 176.600 -0.321 0.000 1.048 89 K CA 2.078 58.068 56.287 -0.496 0.000 0.928 89 K CB 0.034 32.288 32.500 -0.410 0.000 0.713 89 K HN 0.536 nan 8.250 nan 0.000 0.442 90 S N -0.913 114.702 115.700 -0.141 0.000 2.603 90 S HA 0.088 4.558 4.470 0.000 0.000 0.220 90 S C 0.709 175.282 174.600 -0.044 0.000 0.967 90 S CA -0.072 58.075 58.200 -0.088 0.000 0.920 90 S CB -0.302 62.864 63.200 -0.057 0.000 0.773 90 S HN 0.202 nan 8.310 nan 0.000 0.529 91 S N 2.977 118.667 115.700 -0.018 0.000 2.548 91 S HA 0.302 4.772 4.470 0.000 0.000 0.277 91 S C -1.105 173.518 174.600 0.038 0.000 1.315 91 S CA -1.320 56.886 58.200 0.009 0.000 1.050 91 S CB 0.892 64.089 63.200 -0.005 0.000 0.918 91 S HN 0.253 nan 8.310 nan 0.000 0.497 92 P HA -0.008 nan 4.420 nan 0.000 0.226 92 P C 0.774 178.103 177.300 0.048 0.000 1.153 92 P CA 0.940 64.058 63.100 0.031 0.000 0.777 92 P CB -0.346 31.364 31.700 0.017 0.000 0.794 93 T N -4.790 109.792 114.554 0.046 0.000 3.176 93 T HA 0.173 4.523 4.350 0.000 0.000 0.263 93 T C 0.224 174.945 174.700 0.035 0.000 1.021 93 T CA -0.805 61.315 62.100 0.035 0.000 0.905 93 T CB -1.221 67.658 68.868 0.019 0.000 1.057 93 T HN -0.143 nan 8.240 nan 0.000 0.558 94 F N 2.923 122.827 119.950 -0.077 0.000 2.604 94 F HA 0.328 4.855 4.527 -0.000 0.000 0.390 94 F C 1.495 177.273 175.800 -0.038 0.000 1.053 94 F CA 1.429 59.371 58.000 -0.095 0.000 1.256 94 F CB -0.224 38.726 39.000 -0.083 0.000 0.996 94 F HN 0.462 nan 8.300 nan 0.000 0.564 95 G N 3.361 111.714 108.800 -0.745 0.000 2.205 95 G HA2 -0.266 3.694 3.960 0.000 0.000 0.261 95 G HA3 -0.266 3.694 3.960 0.000 0.000 0.261 95 G C 0.324 175.231 174.900 0.011 0.000 0.980 95 G CA 0.193 45.031 45.100 -0.438 0.000 0.632 95 G HN 0.618 nan 8.290 nan 0.000 0.533 96 K N 0.180 120.558 120.400 -0.035 0.000 2.107 96 K HA 0.676 4.996 4.320 0.000 0.000 0.251 96 K C 0.074 176.720 176.600 0.076 0.000 1.012 96 K CA -0.275 55.991 56.287 -0.035 0.000 0.920 96 K CB 0.777 33.232 32.500 -0.075 0.000 1.033 96 K HN 0.795 nan 8.250 nan 0.000 0.478 97 Y N -3.565 116.768 120.300 0.054 0.000 2.638 97 Y HA 0.633 5.183 4.550 0.000 0.000 0.335 97 Y C -1.094 174.839 175.900 0.055 0.000 1.155 97 Y CA -1.417 56.732 58.100 0.081 0.000 1.046 97 Y CB 0.885 39.391 38.460 0.077 0.000 1.303 97 Y HN 0.084 nan 8.280 nan 0.000 0.460 98 V N 2.121 122.211 119.914 0.293 0.000 2.604 98 V HA 0.515 4.635 4.120 0.000 0.000 0.305 98 V C -0.813 175.425 176.094 0.241 0.000 1.043 98 V CA -1.169 61.239 62.300 0.180 0.000 0.888 98 V CB 1.899 33.768 31.823 0.078 0.000 0.995 98 V HN 0.741 nan 8.190 nan 0.000 0.429 99 K N 3.039 123.557 120.400 0.198 0.000 2.323 99 K HA 0.856 5.176 4.320 0.000 0.000 0.259 99 K C -0.723 175.951 176.600 0.123 0.000 0.947 99 K CA -0.381 56.000 56.287 0.156 0.000 0.819 99 K CB 2.219 34.795 32.500 0.127 0.000 1.109 99 K HN 0.818 nan 8.250 nan 0.000 0.429 100 A N 2.494 125.394 122.820 0.132 0.000 2.398 100 A HA 0.271 4.591 4.320 0.000 0.000 0.301 100 A C -1.052 176.618 177.584 0.142 0.000 1.041 100 A CA -0.678 51.434 52.037 0.124 0.000 0.711 100 A CB 1.117 20.182 19.000 0.108 0.000 1.240 100 A HN 0.805 nan 8.150 nan 0.000 0.420 101 E N 2.540 122.823 120.200 0.139 0.000 2.217 101 E HA 0.391 4.741 4.350 0.000 0.000 0.279 101 E C -1.128 175.554 176.600 0.137 0.000 1.068 101 E CA -0.050 56.423 56.400 0.122 0.000 0.882 101 E CB 0.246 30.001 29.700 0.091 0.000 1.039 101 E HN 0.568 nan 8.360 nan 0.000 0.418 102 L N 5.320 126.598 121.223 0.091 0.000 2.296 102 L HA 0.470 4.810 4.340 0.000 0.000 0.286 102 L C -0.223 176.633 176.870 -0.023 0.000 1.023 102 L CA -0.925 53.958 54.840 0.071 0.000 0.812 102 L CB 1.120 43.220 42.059 0.068 0.000 1.223 102 L HN 0.598 nan 8.230 nan 0.000 0.421 103 N N 0.083 118.733 118.700 -0.083 0.000 2.902 103 N HA 0.190 4.930 4.740 0.000 0.000 0.268 103 N C 0.061 175.450 175.510 -0.201 0.000 1.450 103 N CA -0.933 52.040 53.050 -0.127 0.000 0.819 103 N CB 0.737 39.152 38.487 -0.119 0.000 1.540 103 N HN 0.579 nan 8.380 nan 0.000 0.545 104 E N -1.299 118.783 120.200 -0.197 0.000 2.285 104 E HA -0.114 4.236 4.350 0.000 0.000 0.194 104 E C 0.843 177.120 176.600 -0.539 0.000 0.997 104 E CA 0.628 56.868 56.400 -0.268 0.000 0.845 104 E CB 0.032 29.674 29.700 -0.097 0.000 0.782 104 E HN 0.719 nan 8.360 nan 0.000 0.491 105 E N 1.747 121.712 120.200 -0.392 0.000 2.076 105 E HA -0.156 4.194 4.350 0.000 0.000 0.190 105 E C 1.686 178.008 176.600 -0.463 0.000 0.979 105 E CA 1.401 57.574 56.400 -0.379 0.000 0.807 105 E CB 0.031 29.602 29.700 -0.215 0.000 0.761 105 E HN 0.405 nan 8.360 nan 0.000 0.454 106 N N -0.366 118.039 118.700 -0.491 0.000 2.416 106 N HA -0.159 4.581 4.740 0.000 0.000 0.177 106 N C 0.221 175.451 175.510 -0.467 0.000 1.036 106 N CA 1.129 53.789 53.050 -0.649 0.000 0.901 106 N CB -0.381 37.406 38.487 -1.166 0.000 0.976 106 N HN 0.224 nan 8.380 nan 0.000 0.444 107 H N -2.164 116.754 119.070 -0.254 0.000 3.179 107 H HA -0.189 4.367 4.556 -0.000 0.000 0.250 107 H C -0.702 174.679 175.328 0.088 0.000 1.142 107 H CA 1.067 57.071 56.048 -0.073 0.000 1.165 107 H CB -2.170 27.522 29.762 -0.117 0.000 1.253 107 H HN 0.284 nan 8.280 nan 0.000 0.325 108 Y N 0.772 121.120 120.300 0.079 0.000 2.457 108 Y HA 0.288 4.838 4.550 -0.000 0.000 0.341 108 Y C 1.402 177.368 175.900 0.111 0.000 1.240 108 Y CA 0.126 58.271 58.100 0.074 0.000 1.437 108 Y CB 0.450 38.938 38.460 0.046 0.000 1.328 108 Y HN 0.046 nan 8.280 nan 0.000 0.588 109 M N 3.520 123.290 119.600 0.284 0.000 2.518 109 M HA 0.410 4.890 4.480 0.000 0.000 0.300 109 M C -1.310 175.102 176.300 0.187 0.000 1.175 109 M CA -0.662 54.781 55.300 0.239 0.000 0.890 109 M CB 2.786 35.525 32.600 0.231 0.000 1.710 109 M HN 0.366 nan 8.290 nan 0.000 0.453 110 L N 2.595 123.916 121.223 0.163 0.000 2.296 110 L HA 0.461 4.801 4.340 0.000 0.000 0.286 110 L C -1.195 175.786 176.870 0.184 0.000 1.023 110 L CA -0.311 54.605 54.840 0.128 0.000 0.812 110 L CB 1.295 43.395 42.059 0.069 0.000 1.223 110 L HN 0.822 nan 8.230 nan 0.000 0.421 111 W N 7.918 129.216 121.300 -0.003 0.000 2.338 111 W HA 0.462 5.122 4.660 -0.000 0.000 0.307 111 W C -1.624 174.840 176.519 -0.091 0.000 1.167 111 W CA -0.675 56.659 57.345 -0.018 0.000 1.208 111 W CB 1.126 30.562 29.460 -0.040 0.000 1.228 111 W HN 0.370 nan 8.180 nan 0.000 0.499 112 I N 9.448 129.582 120.570 -0.726 0.000 2.420 112 I HA 0.220 4.390 4.170 0.000 0.000 0.282 112 I C -2.008 173.362 176.117 -1.245 0.000 1.019 112 I CA -2.334 58.448 61.300 -0.863 0.000 1.130 112 I CB 1.719 39.499 38.000 -0.367 0.000 1.262 112 I HN 0.151 nan 8.210 nan 0.000 0.454 113 P HA 0.249 nan 4.420 nan 0.000 0.274 113 P C -2.557 174.537 177.300 -0.344 0.000 1.256 113 P CA -1.651 60.902 63.100 -0.912 0.000 0.795 113 P CB -0.340 31.075 31.700 -0.475 0.000 1.038 114 P HA 0.083 nan 4.420 nan 0.000 0.264 114 P C 0.860 177.924 177.300 -0.392 0.000 1.183 114 P CA 1.397 64.341 63.100 -0.260 0.000 0.763 114 P CB -0.174 31.343 31.700 -0.305 0.000 0.807 115 G N 0.658 108.906 108.800 -0.920 0.000 2.168 115 G HA2 -0.184 3.776 3.960 0.000 0.000 0.197 115 G HA3 -0.184 3.776 3.960 0.000 0.000 0.197 115 G C -0.325 174.123 174.900 -0.754 0.000 0.997 115 G CA -0.638 43.631 45.100 -1.384 0.000 0.658 115 G HN 0.383 nan 8.290 nan 0.000 0.513 116 F N 0.878 120.617 119.950 -0.351 0.000 2.561 116 F HA 0.791 5.318 4.527 -0.000 0.000 0.321 116 F C 0.445 176.269 175.800 0.040 0.000 1.065 116 F CA -0.480 57.432 58.000 -0.146 0.000 0.934 116 F CB 2.236 41.152 39.000 -0.140 0.000 1.215 116 F HN 0.287 nan 8.300 nan 0.000 0.471 117 A N 1.945 124.904 122.820 0.232 0.000 2.276 117 A HA 0.368 4.688 4.320 0.000 0.000 0.316 117 A C -1.018 176.783 177.584 0.363 0.000 1.229 117 A CA -0.384 51.869 52.037 0.360 0.000 0.851 117 A CB 0.138 19.307 19.000 0.281 0.000 1.165 117 A HN 0.867 nan 8.150 nan 0.000 0.513 118 H N 1.991 121.236 119.070 0.292 0.000 2.467 118 H HA 0.624 5.180 4.556 -0.000 0.000 0.326 118 H C -0.036 175.421 175.328 0.216 0.000 1.094 118 H CA 0.179 56.383 56.048 0.260 0.000 1.253 118 H CB 1.474 31.407 29.762 0.286 0.000 1.439 118 H HN 0.801 nan 8.280 nan 0.000 0.479 119 G N 3.657 112.300 108.800 -0.262 0.000 2.690 119 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 119 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 119 G C -1.891 173.004 174.900 -0.007 0.000 1.403 119 G CA -0.782 44.154 45.100 -0.274 0.000 0.864 119 G HN 0.613 nan 8.290 nan 0.000 0.480 120 F N -1.663 118.158 119.950 -0.215 0.000 2.668 120 F HA 0.806 5.333 4.527 -0.000 0.000 0.309 120 F C -1.014 174.514 175.800 -0.454 0.000 1.117 120 F CA -1.299 56.644 58.000 -0.095 0.000 0.951 120 F CB 2.015 40.996 39.000 -0.031 0.000 1.323 120 F HN 0.623 nan 8.300 nan 0.000 0.451 121 Q N 1.994 121.732 119.800 -0.103 0.000 2.337 121 Q HA 0.767 5.107 4.340 0.000 0.000 0.266 121 Q C -1.151 174.915 176.000 0.111 0.000 1.023 121 Q CA -1.160 54.495 55.803 -0.246 0.000 0.829 121 Q CB 2.154 30.742 28.738 -0.250 0.000 1.306 121 Q HN 1.119 nan 8.270 nan 0.000 0.449 122 A N 4.836 127.684 122.820 0.045 0.000 2.404 122 A HA 0.253 4.573 4.320 0.000 0.000 0.273 122 A C 0.409 177.994 177.584 0.002 0.000 1.144 122 A CA -0.241 51.830 52.037 0.057 0.000 0.806 122 A CB 0.026 19.019 19.000 -0.013 0.000 1.080 122 A HN 0.983 nan 8.150 nan 0.000 0.509 123 L N 1.431 122.667 121.223 0.021 0.000 2.375 123 L HA 0.135 4.475 4.340 0.000 0.000 0.215 123 L C 1.122 177.991 176.870 -0.002 0.000 1.108 123 L CA 0.674 55.525 54.840 0.019 0.000 0.830 123 L CB -0.321 41.760 42.059 0.037 0.000 0.959 123 L HN 0.935 nan 8.230 nan 0.000 0.457 124 E N -1.873 118.317 120.200 -0.017 0.000 2.460 124 E HA 0.234 4.584 4.350 0.000 0.000 0.277 124 E C -1.341 175.225 176.600 -0.056 0.000 1.010 124 E CA -1.023 55.363 56.400 -0.023 0.000 0.838 124 E CB 0.796 30.493 29.700 -0.005 0.000 1.448 124 E HN -0.234 nan 8.360 nan 0.000 0.462 125 D N 0.781 121.153 120.400 -0.046 0.000 2.531 125 D HA 0.184 4.824 4.640 0.000 0.000 0.239 125 D C -0.918 175.328 176.300 -0.090 0.000 1.144 125 D CA 0.796 54.729 54.000 -0.111 0.000 0.869 125 D CB 0.601 41.476 40.800 0.125 0.000 1.160 125 D HN 0.320 nan 8.370 nan 0.000 0.484 126 S N 1.569 117.112 115.700 -0.263 0.000 2.547 126 S HA 0.499 4.969 4.470 0.000 0.000 0.281 126 S C -0.034 174.507 174.600 -0.098 0.000 1.118 126 S CA -0.735 57.387 58.200 -0.130 0.000 0.947 126 S CB 1.272 64.386 63.200 -0.144 0.000 1.053 126 S HN 0.260 nan 8.310 nan 0.000 0.482 127 I N 2.655 123.236 120.570 0.018 0.000 2.331 127 I HA 0.410 4.580 4.170 0.000 0.000 0.292 127 I C -0.753 175.250 176.117 -0.190 0.000 0.998 127 I CA -0.595 60.716 61.300 0.018 0.000 1.267 127 I CB 1.233 39.271 38.000 0.063 0.000 1.386 127 I HN 0.236 nan 8.210 nan 0.000 0.476 128 V N 7.261 127.015 119.914 -0.267 0.000 2.495 128 V HA 0.429 4.549 4.120 0.000 0.000 0.298 128 V C 0.021 175.784 176.094 -0.552 0.000 1.031 128 V CA -0.672 61.295 62.300 -0.555 0.000 0.871 128 V CB 1.999 33.308 31.823 -0.856 0.000 0.988 128 V HN 0.394 nan 8.190 nan 0.000 0.432 129 I N 4.876 124.967 120.570 -0.798 0.000 2.359 129 I HA 0.426 4.596 4.170 0.000 0.000 0.294 129 I C -0.894 174.847 176.117 -0.627 0.000 0.987 129 I CA -0.671 60.205 61.300 -0.707 0.000 1.225 129 I CB 1.235 38.519 38.000 -1.195 0.000 1.366 129 I HN 0.525 nan 8.210 nan 0.000 0.466 130 Y N 5.409 125.569 120.300 -0.233 0.000 2.345 130 Y HA 0.465 5.015 4.550 0.000 0.000 0.331 130 Y C -0.329 175.626 175.900 0.091 0.000 0.959 130 Y CA -1.221 56.835 58.100 -0.073 0.000 1.204 130 Y CB 0.627 39.113 38.460 0.044 0.000 1.135 130 Y HN 0.215 nan 8.280 nan 0.000 0.477 131 F N 4.145 124.248 119.950 0.255 0.000 2.420 131 F HA 0.482 5.009 4.527 -0.000 0.000 0.352 131 F C 0.114 176.013 175.800 0.165 0.000 1.108 131 F CA -1.632 56.466 58.000 0.163 0.000 1.162 131 F CB 0.576 39.638 39.000 0.103 0.000 1.118 131 F HN 0.307 nan 8.300 nan 0.000 0.510 132 I N 2.517 123.276 120.570 0.316 0.000 2.474 132 I HA 0.417 4.587 4.170 0.000 0.000 0.294 132 I C 0.091 176.315 176.117 0.178 0.000 1.005 132 I CA -0.433 61.019 61.300 0.252 0.000 1.113 132 I CB 2.236 40.364 38.000 0.213 0.000 1.289 132 I HN 0.650 nan 8.210 nan 0.000 0.436 133 T N -0.025 114.674 114.554 0.240 0.000 2.940 133 T HA 0.619 4.969 4.350 0.000 0.000 0.288 133 T C 0.300 175.153 174.700 0.254 0.000 1.045 133 T CA -0.113 62.080 62.100 0.154 0.000 1.018 133 T CB 1.687 70.643 68.868 0.147 0.000 1.151 133 T HN 0.892 nan 8.240 nan 0.000 0.529 134 H N -0.343 118.794 119.070 0.112 0.000 4.773 134 H HA -0.151 4.405 4.556 -0.000 0.000 0.067 134 H C -0.006 175.365 175.328 0.073 0.000 0.606 134 H CA 1.972 58.079 56.048 0.099 0.000 0.950 134 H CB -1.286 28.551 29.762 0.124 0.000 0.425 134 H HN 0.708 nan 8.280 nan 0.000 0.800 135 N N 1.404 120.230 118.700 0.210 0.000 2.264 135 N HA 0.223 4.963 4.740 0.000 0.000 0.288 135 N C -0.933 174.644 175.510 0.113 0.000 1.094 135 N CA -0.532 52.590 53.050 0.119 0.000 0.817 135 N CB 2.556 41.089 38.487 0.076 0.000 1.604 135 N HN 0.307 nan 8.380 nan 0.000 0.473 136 E N 0.255 120.508 120.200 0.088 0.000 2.391 136 E HA -0.005 4.345 4.350 0.000 0.000 0.255 136 E C -0.336 176.345 176.600 0.135 0.000 1.187 136 E CA -0.258 56.210 56.400 0.113 0.000 0.941 136 E CB 0.627 30.387 29.700 0.099 0.000 1.010 136 E HN 0.394 nan 8.360 nan 0.000 0.458 137 Y N 1.103 121.422 120.300 0.032 0.000 2.969 137 Y HA -0.126 4.424 4.550 -0.000 0.000 0.339 137 Y C -0.261 175.656 175.900 0.028 0.000 1.272 137 Y CA 0.582 58.694 58.100 0.020 0.000 1.577 137 Y CB 0.323 38.784 38.460 0.003 0.000 1.234 137 Y HN 0.172 nan 8.280 nan 0.000 0.590 138 S N 8.670 124.116 115.700 -0.424 0.000 2.496 138 S HA 0.345 4.815 4.470 0.000 0.000 0.221 138 S C -1.769 172.579 174.600 -0.421 0.000 1.260 138 S CA -1.309 56.668 58.200 -0.372 0.000 1.181 138 S CB 0.813 63.967 63.200 -0.077 0.000 1.136 138 S HN 0.585 nan 8.310 nan 0.000 0.467 139 P HA -0.085 nan 4.420 nan 0.000 0.216 139 P C -1.676 175.511 177.300 -0.188 0.000 1.157 139 P CA 1.625 64.502 63.100 -0.372 0.000 0.880 139 P CB -1.149 30.385 31.700 -0.277 0.000 0.791 140 P HA -0.087 nan 4.420 nan 0.000 0.230 140 P C 0.799 177.905 177.300 -0.323 0.000 1.158 140 P CA 1.368 64.336 63.100 -0.220 0.000 0.769 140 P CB -0.551 31.001 31.700 -0.247 0.000 0.807 141 H N -1.763 117.229 119.070 -0.129 0.000 2.652 141 H HA 0.199 4.755 4.556 -0.000 0.000 0.274 141 H C 0.330 175.582 175.328 -0.125 0.000 1.021 141 H CA -0.188 55.797 56.048 -0.105 0.000 1.187 141 H CB 0.041 29.760 29.762 -0.072 0.000 1.505 141 H HN 0.180 nan 8.280 nan 0.000 0.530 142 E N 1.806 121.968 120.200 -0.064 0.000 2.338 142 E HA 0.229 4.579 4.350 0.000 0.000 0.272 142 E C 0.083 176.555 176.600 -0.213 0.000 1.029 142 E CA -0.117 56.212 56.400 -0.118 0.000 0.872 142 E CB 1.024 30.662 29.700 -0.104 0.000 1.015 142 E HN 0.169 nan 8.360 nan 0.000 0.417 143 R N 0.930 121.192 120.500 -0.396 0.000 2.855 143 R HA 0.616 4.956 4.340 0.000 0.000 0.266 143 R C -0.769 175.148 176.300 -0.639 0.000 1.034 143 R CA -0.662 55.101 56.100 -0.560 0.000 0.944 143 R CB 1.491 31.324 30.300 -0.778 0.000 1.219 143 R HN 0.841 nan 8.270 nan 0.000 0.474 144 c N -1.095 117.285 118.600 -0.367 0.000 3.285 144 c HA 0.772 5.342 4.570 0.000 0.000 0.325 144 c C -0.328 173.832 174.090 0.117 0.000 1.304 144 c CA -1.153 55.147 56.329 -0.048 0.000 1.319 144 c CB 0.634 43.237 42.510 0.154 0.000 1.640 144 c HN 0.911 nan 8.230 nan 0.000 0.477 145 I N -0.224 120.462 120.570 0.193 0.000 2.693 145 I HA 0.723 4.893 4.170 0.000 0.000 0.303 145 I C 0.178 176.353 176.117 0.097 0.000 1.025 145 I CA -0.206 61.162 61.300 0.113 0.000 1.086 145 I CB 1.899 39.912 38.000 0.022 0.000 1.268 145 I HN 0.860 nan 8.210 nan 0.000 0.440 146 S N 2.981 118.727 115.700 0.076 0.000 2.546 146 S HA 0.005 4.475 4.470 0.000 0.000 0.290 146 S C 0.959 175.615 174.600 0.093 0.000 1.290 146 S CA 0.189 58.441 58.200 0.086 0.000 1.069 146 S CB 0.093 63.291 63.200 -0.004 0.000 0.846 146 S HN 0.749 nan 8.310 nan 0.000 0.495 147 Y N 3.855 124.233 120.300 0.129 0.000 2.241 147 Y HA -0.142 4.408 4.550 0.000 0.000 0.286 147 Y C 2.131 178.257 175.900 0.378 0.000 1.166 147 Y CA 1.568 59.828 58.100 0.268 0.000 1.203 147 Y CB -1.419 37.102 38.460 0.101 0.000 0.977 147 Y HN 0.672 nan 8.280 nan 0.000 0.529 148 S N -1.293 113.839 115.700 -0.948 0.000 2.515 148 S HA -0.232 4.238 4.470 0.000 0.000 0.231 148 S C 1.733 176.182 174.600 -0.252 0.000 0.987 148 S CA 0.571 58.357 58.200 -0.690 0.000 0.936 148 S CB -1.288 61.480 63.200 -0.719 0.000 0.766 148 S HN 0.645 nan 8.310 nan 0.000 0.528 149 Y N 1.957 122.107 120.300 -0.250 0.000 2.384 149 Y HA 0.142 4.692 4.550 -0.000 0.000 0.289 149 Y C 0.536 176.249 175.900 -0.312 0.000 1.152 149 Y CA 0.657 58.632 58.100 -0.209 0.000 1.258 149 Y CB 0.049 38.418 38.460 -0.152 0.000 0.979 149 Y HN 0.213 nan 8.280 nan 0.000 0.549 150 I N 0.710 121.052 120.570 -0.380 0.000 2.562 150 I HA 0.127 4.297 4.170 0.000 0.000 0.301 150 I C -0.675 174.962 176.117 -0.799 0.000 1.003 150 I CA -0.815 60.014 61.300 -0.785 0.000 1.127 150 I CB 1.373 38.691 38.000 -1.136 0.000 1.304 150 I HN -0.094 nan 8.210 nan 0.000 0.446 151 D N 5.374 125.361 120.400 -0.688 0.000 2.339 151 D HA 0.190 4.830 4.640 0.000 0.000 0.241 151 D C -0.972 175.057 176.300 -0.452 0.000 1.183 151 D CA -0.121 53.630 54.000 -0.415 0.000 0.859 151 D CB 0.445 41.099 40.800 -0.244 0.000 1.067 151 D HN 0.201 nan 8.370 nan 0.000 0.484 152 W N 4.459 125.742 121.300 -0.029 0.000 2.376 152 W HA 0.309 4.969 4.660 0.000 0.000 0.322 152 W C -0.829 175.688 176.519 -0.003 0.000 1.160 152 W CA -1.527 55.812 57.345 -0.009 0.000 1.218 152 W CB 0.714 30.180 29.460 0.010 0.000 1.205 152 W HN 0.337 nan 8.180 nan 0.000 0.559 153 P HA -0.044 nan 4.420 nan 0.000 0.221 153 P C 0.094 177.462 177.300 0.113 0.000 1.150 153 P CA 1.242 64.422 63.100 0.134 0.000 0.800 153 P CB 0.683 32.454 31.700 0.119 0.000 0.787 154 I N 0.771 121.418 120.570 0.129 0.000 2.321 154 I HA 0.183 4.353 4.170 0.000 0.000 0.291 154 I C 1.815 177.976 176.117 0.073 0.000 0.998 154 I CA -0.568 60.775 61.300 0.072 0.000 1.227 154 I CB 1.838 39.859 38.000 0.034 0.000 1.368 154 I HN -0.216 nan 8.210 nan 0.000 0.466 155 K N 4.365 124.799 120.400 0.055 0.000 2.097 155 K HA -0.080 4.240 4.320 0.000 0.000 0.205 155 K C 0.314 176.931 176.600 0.027 0.000 1.050 155 K CA 1.231 57.550 56.287 0.054 0.000 0.938 155 K CB 0.263 32.788 32.500 0.042 0.000 0.718 155 K HN 0.483 nan 8.250 nan 0.000 0.442 156 E N 1.687 121.889 120.200 0.005 0.000 2.053 156 E HA 0.049 4.399 4.350 0.000 0.000 0.297 156 E C -1.059 175.509 176.600 -0.054 0.000 1.173 156 E CA -0.067 56.321 56.400 -0.020 0.000 1.219 156 E CB 0.524 30.213 29.700 -0.019 0.000 1.103 156 E HN 0.011 nan 8.360 nan 0.000 0.476 157 V N 2.605 122.479 119.914 -0.068 0.000 2.614 157 V HA 0.180 4.300 4.120 0.000 0.000 0.291 157 V C 0.502 176.490 176.094 -0.177 0.000 1.049 157 V CA -0.229 61.983 62.300 -0.146 0.000 1.038 157 V CB 0.701 32.439 31.823 -0.142 0.000 0.980 157 V HN 0.455 nan 8.190 nan 0.000 0.481 158 I N 6.093 126.528 120.570 -0.225 0.000 2.410 158 I HA 0.489 4.659 4.170 0.000 0.000 0.286 158 I C -0.690 175.258 176.117 -0.281 0.000 1.009 158 I CA -0.226 60.949 61.300 -0.209 0.000 1.111 158 I CB 1.339 39.245 38.000 -0.157 0.000 1.262 158 I HN 0.372 nan 8.210 nan 0.000 0.443 159 I N 4.196 124.597 120.570 -0.281 0.000 2.647 159 I HA 0.340 4.510 4.170 0.000 0.000 0.295 159 I C 0.378 176.369 176.117 -0.209 0.000 1.078 159 I CA -0.686 60.421 61.300 -0.322 0.000 1.048 159 I CB 1.949 39.657 38.000 -0.486 0.000 1.239 159 I HN 0.531 nan 8.210 nan 0.000 0.421 160 S N 2.308 117.907 115.700 -0.169 0.000 2.579 160 S HA 0.085 4.555 4.470 0.000 0.000 0.275 160 S C 0.645 175.193 174.600 -0.087 0.000 1.345 160 S CA -0.300 57.837 58.200 -0.104 0.000 1.031 160 S CB 1.124 64.280 63.200 -0.073 0.000 0.892 160 S HN 0.567 nan 8.310 nan 0.000 0.529 161 D N 1.511 121.876 120.400 -0.058 0.000 2.133 161 D HA -0.138 4.502 4.640 0.000 0.000 0.195 161 D C 1.684 177.971 176.300 -0.021 0.000 0.997 161 D CA 1.517 55.495 54.000 -0.036 0.000 0.840 161 D CB -0.287 40.497 40.800 -0.026 0.000 0.947 161 D HN 0.617 nan 8.370 nan 0.000 0.452 162 K N 0.919 121.307 120.400 -0.020 0.000 2.020 162 K HA -0.141 4.179 4.320 0.000 0.000 0.212 162 K C 1.395 178.005 176.600 0.017 0.000 1.050 162 K CA 1.413 57.697 56.287 -0.005 0.000 0.929 162 K CB -0.393 32.100 32.500 -0.012 0.000 0.714 162 K HN -0.051 nan 8.250 nan 0.000 0.443 163 D N -0.425 119.983 120.400 0.014 0.000 2.310 163 D HA -0.098 4.542 4.640 0.000 0.000 0.212 163 D C 1.366 177.698 176.300 0.053 0.000 0.965 163 D CA 0.481 54.506 54.000 0.042 0.000 0.879 163 D CB 0.047 40.832 40.800 -0.025 0.000 0.921 163 D HN 0.070 nan 8.370 nan 0.000 0.510 164 L N 0.506 121.739 121.223 0.017 0.000 2.395 164 L HA -0.012 4.328 4.340 0.000 0.000 0.218 164 L C 1.908 178.828 176.870 0.084 0.000 1.130 164 L CA 1.202 56.080 54.840 0.062 0.000 0.826 164 L CB -0.396 41.669 42.059 0.010 0.000 0.941 164 L HN 0.033 nan 8.230 nan 0.000 0.451 165 Q N -2.156 117.678 119.800 0.057 0.000 2.451 165 Q HA 0.036 4.376 4.340 0.000 0.000 0.206 165 Q C 0.567 176.601 176.000 0.056 0.000 0.947 165 Q CA -0.076 55.756 55.803 0.047 0.000 0.937 165 Q CB 0.049 28.801 28.738 0.024 0.000 1.025 165 Q HN 0.360 nan 8.270 nan 0.000 0.511 166 c N 4.150 122.800 118.600 0.083 0.000 2.648 166 c HA 0.161 4.731 4.570 0.000 0.000 0.415 166 c C -1.530 172.606 174.090 0.075 0.000 1.366 166 c CA -1.455 54.924 56.329 0.083 0.000 1.756 166 c CB -0.409 42.172 42.510 0.118 0.000 2.549 166 c HN 0.315 nan 8.230 nan 0.000 0.597 167 P HA 0.121 nan 4.420 nan 0.000 0.272 167 P C -0.021 177.308 177.300 0.049 0.000 1.230 167 P CA 0.140 63.269 63.100 0.049 0.000 0.788 167 P CB 0.413 32.139 31.700 0.042 0.000 0.949 168 S N 1.309 117.035 115.700 0.044 0.000 2.560 168 S HA -0.083 4.387 4.470 0.000 0.000 0.276 168 S C 1.379 175.998 174.600 0.032 0.000 1.350 168 S CA -0.421 57.807 58.200 0.046 0.000 1.024 168 S CB -0.238 62.995 63.200 0.054 0.000 0.864 168 S HN 0.433 nan 8.310 nan 0.000 0.536 169 L N 1.304 122.521 121.223 -0.010 0.000 2.013 169 L HA -0.104 4.236 4.340 0.000 0.000 0.212 169 L C 2.632 179.543 176.870 0.068 0.000 1.073 169 L CA 2.491 57.285 54.840 -0.076 0.000 0.753 169 L CB -1.132 40.730 42.059 -0.330 0.000 0.890 169 L HN 1.013 nan 8.230 nan 0.000 0.432 170 E N -0.720 119.536 120.200 0.092 0.000 2.097 170 E HA -0.302 4.048 4.350 0.000 0.000 0.196 170 E C 1.806 178.450 176.600 0.073 0.000 1.000 170 E CA 1.587 58.048 56.400 0.102 0.000 0.804 170 E CB 0.028 29.779 29.700 0.085 0.000 0.740 170 E HN 0.318 nan 8.360 nan 0.000 0.454 171 K N -0.194 120.241 120.400 0.059 0.000 2.393 171 K HA 0.209 4.529 4.320 0.000 0.000 0.193 171 K C -0.249 176.379 176.600 0.048 0.000 1.026 171 K CA 0.334 56.647 56.287 0.044 0.000 1.064 171 K CB 0.704 33.225 32.500 0.035 0.000 0.833 171 K HN 0.126 nan 8.250 nan 0.000 0.521 172 A N 1.263 124.124 122.820 0.068 0.000 2.371 172 A HA 0.132 4.452 4.320 0.000 0.000 0.257 172 A C -0.472 177.165 177.584 0.088 0.000 1.089 172 A CA -0.286 51.803 52.037 0.087 0.000 0.794 172 A CB 0.186 19.264 19.000 0.130 0.000 1.029 172 A HN 0.207 nan 8.150 nan 0.000 0.488 173 E N 0.844 121.091 120.200 0.079 0.000 2.223 173 E HA 0.343 4.693 4.350 0.000 0.000 0.282 173 E C 0.050 176.722 176.600 0.120 0.000 1.046 173 E CA -0.151 56.284 56.400 0.058 0.000 0.857 173 E CB 0.877 30.584 29.700 0.012 0.000 1.055 173 E HN 0.544 nan 8.360 nan 0.000 0.409 174 V N 0.158 120.107 119.914 0.058 0.000 3.229 174 V HA 0.539 4.659 4.120 0.000 0.000 0.310 174 V C -0.046 175.990 176.094 -0.098 0.000 1.206 174 V CA -1.065 61.240 62.300 0.009 0.000 1.051 174 V CB 0.577 32.483 31.823 0.137 0.000 1.183 174 V HN 0.368 nan 8.190 nan 0.000 0.466 175 F N 0.709 120.632 119.950 -0.045 0.000 2.444 175 F HA 0.340 4.867 4.527 0.000 0.000 0.331 175 F C 1.162 176.935 175.800 -0.045 0.000 1.167 175 F CA 0.219 58.199 58.000 -0.034 0.000 1.262 175 F CB -0.002 38.951 39.000 -0.078 0.000 1.196 175 F HN 0.563 nan 8.300 nan 0.000 0.583 176 D N 0.000 120.492 120.400 0.153 0.000 6.856 176 D HA 0.000 4.640 4.640 0.000 0.000 0.175 176 D CA 0.000 54.033 54.000 0.055 0.000 0.868 176 D CB 0.000 40.829 40.800 0.049 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683