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 1wlt_1_B 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 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 P HA 0.435 nan 4.420 nan 0.000 0.266 2 P C -1.015 175.884 177.300 -0.668 0.000 1.381 2 P CA 0.298 63.187 63.100 -0.352 0.000 0.940 2 P CB 0.070 31.462 31.700 -0.514 0.000 1.435 3 F N -0.033 119.919 119.950 0.004 0.000 2.557 3 F HA 0.354 4.882 4.527 0.001 0.000 0.316 3 F C 0.343 176.000 175.800 -0.237 0.000 1.141 3 F CA -0.981 56.891 58.000 -0.213 0.000 0.922 3 F CB 1.905 40.653 39.000 -0.421 0.000 1.194 3 F HN -0.308 nan 8.300 nan 0.000 0.443 4 E N 2.956 123.087 120.200 -0.116 0.000 2.200 4 E HA 0.434 4.784 4.350 0.001 0.000 0.283 4 E C -1.352 175.065 176.600 -0.305 0.000 1.015 4 E CA -0.517 55.828 56.400 -0.090 0.000 0.819 4 E CB 1.201 30.852 29.700 -0.082 0.000 1.081 4 E HN 0.294 nan 8.360 nan 0.000 0.397 5 F N 1.653 121.578 119.950 -0.042 0.000 2.443 5 F HA 0.279 4.807 4.527 0.001 0.000 0.335 5 F C 0.468 176.220 175.800 -0.079 0.000 1.104 5 F CA -0.778 57.164 58.000 -0.096 0.000 1.013 5 F CB 1.378 40.294 39.000 -0.141 0.000 1.136 5 F HN 0.345 nan 8.300 nan 0.000 0.470 6 E N 2.521 122.761 120.200 0.066 0.000 2.220 6 E HA 0.308 4.658 4.350 0.001 0.000 0.256 6 E C -1.291 175.330 176.600 0.035 0.000 0.881 6 E CA -0.879 55.535 56.400 0.023 0.000 0.766 6 E CB 0.664 30.341 29.700 -0.038 0.000 1.187 6 E HN 0.597 nan 8.360 nan 0.000 0.419 7 N N 3.977 122.698 118.700 0.036 0.000 2.468 7 N HA 0.081 4.821 4.740 0.001 0.000 0.265 7 N C 0.390 175.908 175.510 0.013 0.000 1.199 7 N CA 0.304 53.371 53.050 0.028 0.000 0.928 7 N CB 0.756 39.256 38.487 0.023 0.000 1.059 7 N HN 0.555 nan 8.380 nan 0.000 0.467 8 L N 1.172 122.399 121.223 0.007 0.000 2.616 8 L HA 0.377 4.717 4.340 0.001 0.000 0.229 8 L C 0.787 177.656 176.870 -0.002 0.000 1.110 8 L CA -0.180 54.661 54.840 0.001 0.000 0.884 8 L CB -0.301 41.758 42.059 0.001 0.000 1.115 8 L HN 0.750 nan 8.230 nan 0.000 0.481 9 G N -0.654 108.147 108.800 0.001 0.000 2.528 9 G HA2 0.003 3.964 3.960 0.001 0.000 0.681 9 G HA3 0.003 3.964 3.960 0.001 0.000 0.681 9 G C 0.055 174.971 174.900 0.026 0.000 1.340 9 G CA -0.443 44.664 45.100 0.011 0.000 0.855 9 G HN 0.062 nan 8.290 nan 0.000 0.649 10 M N -0.557 119.079 119.600 0.060 0.000 2.907 10 M HA -0.225 4.256 4.480 0.001 0.000 0.186 10 M C 1.647 178.035 176.300 0.145 0.000 0.631 10 M CA 2.139 57.521 55.300 0.137 0.000 0.700 10 M CB -1.731 31.019 32.600 0.250 0.000 2.523 10 M HN 2.898 nan 8.290 nan 0.000 0.323 11 G N -0.002 108.822 108.800 0.039 0.000 2.163 11 G HA2 -0.125 3.835 3.960 0.001 0.000 0.213 11 G HA3 -0.125 3.835 3.960 0.001 0.000 0.213 11 G C -0.094 174.737 174.900 -0.114 0.000 0.991 11 G CA -0.049 45.061 45.100 0.016 0.000 0.653 11 G HN 0.469 nan 8.290 nan 0.000 0.518 12 I N 1.169 121.626 120.570 -0.188 0.000 2.428 12 I HA 0.582 4.752 4.170 0.001 0.000 0.296 12 I C 0.473 176.573 176.117 -0.029 0.000 0.985 12 I CA -0.618 60.528 61.300 -0.257 0.000 1.260 12 I CB 1.367 39.189 38.000 -0.297 0.000 1.389 12 I HN 0.010 nan 8.210 nan 0.000 0.484 13 I N 5.915 126.530 120.570 0.074 0.000 2.499 13 I HA 0.221 4.391 4.170 0.001 0.000 0.288 13 I C -0.626 175.544 176.117 0.088 0.000 1.048 13 I CA -0.844 60.530 61.300 0.123 0.000 1.062 13 I CB 2.487 40.622 38.000 0.225 0.000 1.238 13 I HN 0.264 nan 8.210 nan 0.000 0.426 14 L N 7.717 128.954 121.223 0.022 0.000 2.361 14 L HA 0.451 4.791 4.340 0.001 0.000 0.278 14 L C -0.541 176.257 176.870 -0.120 0.000 1.113 14 L CA 0.444 55.261 54.840 -0.039 0.000 0.849 14 L CB 0.279 42.283 42.059 -0.092 0.000 1.155 14 L HN 0.362 nan 8.230 nan 0.000 0.452 15 I N 5.579 126.069 120.570 -0.133 0.000 2.377 15 I HA 0.359 4.530 4.170 0.001 0.000 0.293 15 I C -0.191 175.802 176.117 -0.207 0.000 0.987 15 I CA -0.566 60.561 61.300 -0.289 0.000 1.185 15 I CB 1.097 38.917 38.000 -0.299 0.000 1.341 15 I HN 0.503 nan 8.210 nan 0.000 0.455 16 K N 7.231 127.482 120.400 -0.249 0.000 2.575 16 K HA 0.384 4.704 4.320 0.001 0.000 0.236 16 K C -2.653 173.962 176.600 0.025 0.000 0.976 16 K CA -1.648 54.548 56.287 -0.153 0.000 0.985 16 K CB 1.295 33.575 32.500 -0.367 0.000 1.198 16 K HN 0.244 nan 8.250 nan 0.000 0.464 17 P HA 0.047 nan 4.420 nan 0.000 0.275 17 P C -0.757 176.515 177.300 -0.046 0.000 1.228 17 P CA -0.383 62.752 63.100 0.059 0.000 0.786 17 P CB 0.880 32.664 31.700 0.139 0.000 0.927 18 K N 1.517 121.806 120.400 -0.185 0.000 2.276 18 K HA 0.324 4.644 4.320 0.001 0.000 0.283 18 K C -0.825 175.589 176.600 -0.311 0.000 1.044 18 K CA -0.504 55.620 56.287 -0.272 0.000 0.944 18 K CB 0.393 32.701 32.500 -0.321 0.000 1.012 18 K HN 0.196 nan 8.250 nan 0.000 0.472 19 V N 5.660 125.347 119.914 -0.377 0.000 2.459 19 V HA 0.365 4.485 4.120 0.001 0.000 0.295 19 V C -0.864 175.020 176.094 -0.349 0.000 1.029 19 V CA -0.721 61.429 62.300 -0.249 0.000 0.874 19 V CB 1.064 32.740 31.823 -0.244 0.000 0.985 19 V HN 0.584 nan 8.190 nan 0.000 0.438 20 F N 6.083 126.099 119.950 0.110 0.000 2.325 20 F HA 0.498 5.025 4.527 0.001 0.000 0.369 20 F C -2.225 173.698 175.800 0.204 0.000 1.095 20 F CA -2.451 55.634 58.000 0.142 0.000 1.082 20 F CB 1.420 40.525 39.000 0.174 0.000 1.289 20 F HN 0.322 nan 8.300 nan 0.000 0.462 21 P HA 0.283 nan 4.420 nan 0.000 0.284 21 P C -1.050 176.378 177.300 0.213 0.000 1.253 21 P CA -0.208 63.053 63.100 0.268 0.000 0.800 21 P CB 1.478 33.279 31.700 0.167 0.000 0.961 22 D N 0.635 121.149 120.400 0.190 0.000 2.895 22 D HA 0.125 4.765 4.640 0.001 0.000 0.320 22 D C 0.751 177.109 176.300 0.097 0.000 1.249 22 D CA -0.768 53.306 54.000 0.123 0.000 0.997 22 D CB 0.283 41.144 40.800 0.102 0.000 1.430 22 D HN 0.270 nan 8.370 nan 0.000 0.558 23 K N -0.241 120.197 120.400 0.064 0.000 2.360 23 K HA -0.052 4.268 4.320 0.001 0.000 0.201 23 K C 1.425 178.048 176.600 0.039 0.000 1.046 23 K CA 0.852 57.167 56.287 0.047 0.000 0.945 23 K CB -0.021 32.497 32.500 0.031 0.000 0.750 23 K HN 0.203 nan 8.250 nan 0.000 0.464 24 R N 0.322 120.845 120.500 0.038 0.000 2.200 24 R HA 0.111 4.452 4.340 0.001 0.000 0.208 24 R C 0.988 177.292 176.300 0.005 0.000 1.033 24 R CA 0.567 56.677 56.100 0.016 0.000 1.000 24 R CB 0.457 30.762 30.300 0.008 0.000 0.906 24 R HN 0.525 nan 8.270 nan 0.000 0.462 25 G N 0.096 108.921 108.800 0.042 0.000 2.113 25 G HA2 -0.062 3.899 3.960 0.001 0.000 0.082 25 G HA3 -0.062 3.899 3.960 0.001 0.000 0.082 25 G C -1.142 173.851 174.900 0.155 0.000 1.155 25 G CA -0.319 44.787 45.100 0.009 0.000 1.241 25 G HN 0.199 nan 8.290 nan 0.000 0.453 26 F N -1.738 118.284 119.950 0.119 0.000 2.779 26 F HA 0.910 5.438 4.527 0.001 0.000 0.316 26 F C -1.416 174.514 175.800 0.218 0.000 1.164 26 F CA -2.050 56.047 58.000 0.162 0.000 0.924 26 F CB 1.436 40.511 39.000 0.124 0.000 1.348 26 F HN 1.014 nan 8.300 nan 0.000 0.467 27 F N 2.330 122.548 119.950 0.446 0.000 2.619 27 F HA 0.831 5.358 4.527 0.000 0.000 0.308 27 F C -2.026 173.973 175.800 0.331 0.000 1.097 27 F CA -1.205 56.965 58.000 0.284 0.000 0.953 27 F CB 2.083 41.169 39.000 0.143 0.000 1.287 27 F HN 0.830 nan 8.300 nan 0.000 0.446 28 L N 1.228 122.002 121.223 -0.748 0.000 2.518 28 L HA 0.650 4.990 4.340 0.001 0.000 0.257 28 L C -1.699 174.710 176.870 -0.769 0.000 0.980 28 L CA -1.000 53.542 54.840 -0.495 0.000 0.837 28 L CB 2.265 44.208 42.059 -0.194 0.000 1.410 28 L HN 0.594 nan 8.230 nan 0.000 0.410 29 E N 1.096 121.057 120.200 -0.399 0.000 2.229 29 E HA 0.305 4.655 4.350 0.001 0.000 0.283 29 E C 0.109 176.641 176.600 -0.114 0.000 1.030 29 E CA -0.548 55.696 56.400 -0.260 0.000 0.836 29 E CB 2.560 32.181 29.700 -0.131 0.000 1.068 29 E HN 0.544 nan 8.360 nan 0.000 0.401 30 V N 3.760 123.580 119.914 -0.156 0.000 2.521 30 V HA 0.066 4.186 4.120 0.001 0.000 0.239 30 V C 0.190 176.252 176.094 -0.055 0.000 1.053 30 V CA 0.884 63.087 62.300 -0.163 0.000 1.073 30 V CB -0.066 31.516 31.823 -0.402 0.000 0.746 30 V HN 0.599 nan 8.190 nan 0.000 0.476 31 F N -0.070 119.616 119.950 -0.440 0.000 2.599 31 F HA 0.816 5.344 4.527 0.000 0.000 0.311 31 F C -1.052 174.356 175.800 -0.654 0.000 1.076 31 F CA -1.559 55.882 58.000 -0.931 0.000 0.937 31 F CB 1.511 39.559 39.000 -1.587 0.000 1.282 31 F HN -0.171 nan 8.300 nan 0.000 0.460 32 K N 1.644 121.730 120.400 -0.523 0.000 2.468 32 K HA 0.396 4.716 4.320 0.001 0.000 0.252 32 K C 0.047 176.591 176.600 -0.093 0.000 0.932 32 K CA -0.841 55.330 56.287 -0.193 0.000 0.794 32 K CB 2.108 34.646 32.500 0.063 0.000 1.241 32 K HN 0.723 nan 8.250 nan 0.000 0.428 33 S N 1.448 117.139 115.700 -0.016 0.000 2.382 33 S HA -0.183 4.287 4.470 0.001 0.000 0.228 33 S C 1.580 176.206 174.600 0.043 0.000 1.027 33 S CA 1.641 59.853 58.200 0.020 0.000 0.991 33 S CB 0.058 63.271 63.200 0.022 0.000 0.823 33 S HN 0.701 nan 8.310 nan 0.000 0.469 34 E N 0.002 120.233 120.200 0.052 0.000 2.047 34 E HA -0.154 4.196 4.350 0.001 0.000 0.191 34 E C 1.314 177.971 176.600 0.095 0.000 0.987 34 E CA 1.544 57.978 56.400 0.057 0.000 0.799 34 E CB -0.154 29.578 29.700 0.053 0.000 0.752 34 E HN 0.544 nan 8.360 nan 0.000 0.449 35 D N -0.423 120.090 120.400 0.188 0.000 2.178 35 D HA -0.120 4.520 4.640 0.001 0.000 0.202 35 D C 1.462 177.888 176.300 0.210 0.000 0.974 35 D CA 0.750 54.912 54.000 0.269 0.000 0.841 35 D CB -0.147 40.966 40.800 0.521 0.000 0.953 35 D HN 0.176 nan 8.370 nan 0.000 0.478 36 F N 0.867 120.744 119.950 -0.121 0.000 2.149 36 F HA -0.032 4.495 4.527 0.000 0.000 0.294 36 F C 2.543 178.163 175.800 -0.300 0.000 1.095 36 F CA 0.818 58.670 58.000 -0.246 0.000 1.276 36 F CB -1.003 37.836 39.000 -0.268 0.000 1.023 36 F HN -0.120 nan 8.300 nan 0.000 0.480 37 T N -0.072 114.475 114.554 -0.013 0.000 2.699 37 T HA -0.287 4.063 4.350 0.001 0.000 0.268 37 T C 2.090 176.712 174.700 -0.129 0.000 1.036 37 T CA 1.765 63.813 62.100 -0.087 0.000 1.147 37 T CB -0.284 68.558 68.868 -0.044 0.000 0.862 37 T HN 0.139 nan 8.240 nan 0.000 0.446 38 K N 0.230 120.557 120.400 -0.122 0.000 2.103 38 K HA -0.050 4.271 4.320 0.001 0.000 0.207 38 K C 1.614 178.047 176.600 -0.278 0.000 1.048 38 K CA 1.075 57.269 56.287 -0.155 0.000 0.930 38 K CB -0.068 32.364 32.500 -0.113 0.000 0.716 38 K HN 0.176 nan 8.250 nan 0.000 0.444 39 M N 0.714 120.040 119.600 -0.456 0.000 2.628 39 M HA 0.060 4.540 4.480 0.001 0.000 0.232 39 M C -0.040 176.007 176.300 -0.422 0.000 1.128 39 M CA 0.501 55.437 55.300 -0.608 0.000 1.040 39 M CB -0.639 31.244 32.600 -1.195 0.000 1.608 39 M HN 0.119 nan 8.290 nan 0.000 0.507 40 R N 0.414 120.737 120.500 -0.294 0.000 3.627 40 R HA -0.174 4.166 4.340 0.001 0.000 0.281 40 R C -0.723 175.398 176.300 -0.297 0.000 1.140 40 R CA 0.367 56.342 56.100 -0.210 0.000 0.761 40 R CB -2.078 28.160 30.300 -0.102 0.000 1.181 40 R HN 0.354 nan 8.270 nan 0.000 0.472 41 I N 1.867 122.127 120.570 -0.516 0.000 2.297 41 I HA 0.234 4.404 4.170 0.001 0.000 0.291 41 I C -1.456 174.409 176.117 -0.421 0.000 1.033 41 I CA -2.107 58.704 61.300 -0.815 0.000 1.253 41 I CB 0.953 38.253 38.000 -1.166 0.000 1.396 41 I HN -0.106 nan 8.210 nan 0.000 0.476 42 P HA 0.152 nan 4.420 nan 0.000 0.286 42 P C -0.816 176.368 177.300 -0.193 0.000 1.293 42 P CA -0.547 62.429 63.100 -0.208 0.000 0.770 42 P CB 0.519 32.076 31.700 -0.238 0.000 1.206 43 N N -1.164 117.447 118.700 -0.148 0.000 2.503 43 N HA 0.160 4.900 4.740 0.001 0.000 0.267 43 N C -0.542 174.880 175.510 -0.146 0.000 1.214 43 N CA -0.349 52.618 53.050 -0.138 0.000 0.959 43 N CB -0.032 38.418 38.487 -0.063 0.000 1.142 43 N HN 0.063 nan 8.380 nan 0.000 0.455 44 V N 2.650 122.428 119.914 -0.226 0.000 2.508 44 V HA 0.058 4.178 4.120 0.001 0.000 0.281 44 V C 1.302 177.406 176.094 0.016 0.000 1.041 44 V CA -0.152 62.059 62.300 -0.149 0.000 1.016 44 V CB 0.291 31.911 31.823 -0.338 0.000 0.984 44 V HN 0.579 nan 8.190 nan 0.000 0.478 45 I N 1.728 122.339 120.570 0.069 0.000 4.082 45 I HA 0.421 4.591 4.170 0.001 0.000 0.337 45 I C 0.315 176.505 176.117 0.123 0.000 1.352 45 I CA 0.399 61.754 61.300 0.091 0.000 1.097 45 I CB -0.121 37.925 38.000 0.076 0.000 1.048 45 I HN 0.724 nan 8.210 nan 0.000 0.393 46 Q N 0.097 119.991 119.800 0.156 0.000 2.527 46 Q HA 0.579 4.919 4.340 0.001 0.000 0.280 46 Q C -1.648 174.479 176.000 0.212 0.000 0.977 46 Q CA -0.549 55.352 55.803 0.164 0.000 0.837 46 Q CB 1.961 30.785 28.738 0.143 0.000 1.454 46 Q HN 0.162 nan 8.270 nan 0.000 0.387 47 T N 2.777 117.453 114.554 0.203 0.000 2.881 47 T HA 0.566 4.916 4.350 0.001 0.000 0.290 47 T C -1.140 173.641 174.700 0.134 0.000 1.000 47 T CA -0.705 61.526 62.100 0.217 0.000 0.978 47 T CB 1.105 70.156 68.868 0.305 0.000 0.997 47 T HN 0.541 nan 8.240 nan 0.000 0.443 48 N N 1.837 120.611 118.700 0.124 0.000 2.457 48 N HA 0.747 5.488 4.740 0.001 0.000 0.290 48 N C -0.971 174.678 175.510 0.232 0.000 1.232 48 N CA -0.834 52.268 53.050 0.086 0.000 0.852 48 N CB 1.906 40.322 38.487 -0.119 0.000 1.313 48 N HN 0.620 nan 8.380 nan 0.000 0.522 49 M N 0.186 119.913 119.600 0.212 0.000 2.484 49 M HA 0.502 4.982 4.480 0.001 0.000 0.289 49 M C -1.411 175.080 176.300 0.319 0.000 1.206 49 M CA -0.424 55.048 55.300 0.286 0.000 0.892 49 M CB 1.693 34.387 32.600 0.156 0.000 1.712 49 M HN 0.688 nan 8.290 nan 0.000 0.462 50 S N 2.305 118.243 115.700 0.398 0.000 2.570 50 S HA 0.766 5.236 4.470 0.001 0.000 0.286 50 S C -1.347 173.428 174.600 0.292 0.000 1.099 50 S CA -0.721 57.678 58.200 0.332 0.000 0.913 50 S CB 1.930 65.391 63.200 0.436 0.000 1.085 50 S HN 0.634 nan 8.310 nan 0.000 0.480 51 F N 1.570 121.584 119.950 0.106 0.000 2.458 51 F HA 0.753 5.281 4.527 0.000 0.000 0.336 51 F C -0.755 175.094 175.800 0.081 0.000 1.114 51 F CA -0.515 57.526 58.000 0.068 0.000 0.987 51 F CB 1.811 40.835 39.000 0.039 0.000 1.130 51 F HN 0.679 nan 8.300 nan 0.000 0.458 52 S N 5.693 120.937 115.700 -0.759 0.000 2.672 52 S HA 0.516 4.986 4.470 0.001 0.000 0.291 52 S C -0.572 173.624 174.600 -0.674 0.000 1.145 52 S CA -0.873 57.012 58.200 -0.526 0.000 1.013 52 S CB 1.473 64.624 63.200 -0.082 0.000 1.017 52 S HN 0.644 nan 8.310 nan 0.000 0.487 53 R N 1.661 121.834 120.500 -0.546 0.000 2.643 53 R HA 0.145 4.485 4.340 0.001 0.000 0.270 53 R C 0.405 176.587 176.300 -0.197 0.000 1.061 53 R CA -0.319 55.581 56.100 -0.334 0.000 1.107 53 R CB 0.436 30.620 30.300 -0.192 0.000 0.999 53 R HN 0.534 nan 8.270 nan 0.000 0.460 54 K N 1.151 121.477 120.400 -0.122 0.000 2.504 54 K HA -0.158 4.162 4.320 0.001 0.000 0.278 54 K C 0.765 177.315 176.600 -0.082 0.000 1.025 54 K CA 1.362 57.602 56.287 -0.078 0.000 1.093 54 K CB 0.034 32.510 32.500 -0.041 0.000 0.873 54 K HN 0.814 nan 8.250 nan 0.000 0.483 55 G N 2.136 110.886 108.800 -0.083 0.000 2.241 55 G HA2 -0.257 3.703 3.960 0.001 0.000 0.244 55 G HA3 -0.257 3.703 3.960 0.001 0.000 0.244 55 G C 0.072 174.871 174.900 -0.169 0.000 0.998 55 G CA -0.001 45.038 45.100 -0.101 0.000 0.621 55 G HN 0.591 nan 8.290 nan 0.000 0.519 56 V N 1.090 120.895 119.914 -0.183 0.000 2.694 56 V HA 0.369 4.489 4.120 0.001 0.000 0.306 56 V C 0.860 176.729 176.094 -0.374 0.000 1.054 56 V CA 0.364 62.514 62.300 -0.250 0.000 1.161 56 V CB 1.592 33.282 31.823 -0.223 0.000 0.916 56 V HN 0.372 nan 8.190 nan 0.000 0.490 57 V N 6.670 126.286 119.914 -0.495 0.000 2.540 57 V HA 0.544 4.664 4.120 0.001 0.000 0.302 57 V C -0.008 175.687 176.094 -0.664 0.000 1.035 57 V CA -0.790 61.061 62.300 -0.748 0.000 0.873 57 V CB 1.903 33.178 31.823 -0.913 0.000 0.992 57 V HN 0.853 nan 8.190 nan 0.000 0.428 58 R N 2.704 122.678 120.500 -0.877 0.000 2.562 58 R HA 0.845 5.185 4.340 0.001 0.000 0.298 58 R C 0.212 176.076 176.300 -0.727 0.000 0.961 58 R CA -0.154 55.529 56.100 -0.695 0.000 0.881 58 R CB 2.117 31.991 30.300 -0.710 0.000 1.159 58 R HN 1.086 nan 8.270 nan 0.000 0.450 59 G N 1.511 109.888 108.800 -0.706 0.000 2.316 59 G HA2 -0.039 3.921 3.960 0.001 0.000 0.349 59 G HA3 -0.039 3.921 3.960 0.001 0.000 0.349 59 G C -1.579 173.139 174.900 -0.304 0.000 1.274 59 G CA -1.137 43.404 45.100 -0.932 0.000 1.018 59 G HN 0.351 nan 8.290 nan 0.000 0.486 60 L N 1.708 122.894 121.223 -0.063 0.000 2.264 60 L HA 0.559 4.900 4.340 0.001 0.000 0.289 60 L C -0.210 176.764 176.870 0.173 0.000 1.044 60 L CA -0.930 53.886 54.840 -0.040 0.000 0.807 60 L CB 1.195 43.314 42.059 0.101 0.000 1.192 60 L HN 0.511 nan 8.230 nan 0.000 0.425 61 H N 2.968 122.174 119.070 0.227 0.000 2.621 61 H HA 0.672 5.229 4.556 0.001 0.000 0.360 61 H C -0.990 174.570 175.328 0.386 0.000 1.163 61 H CA -0.754 55.420 56.048 0.210 0.000 1.194 61 H CB 2.005 31.851 29.762 0.139 0.000 1.649 61 H HN 0.501 nan 8.280 nan 0.000 0.532 62 Y N -1.635 118.856 120.300 0.318 0.000 2.641 62 Y HA 0.443 4.993 4.550 0.000 0.000 0.333 62 Y C -1.403 174.652 175.900 0.257 0.000 1.174 62 Y CA -1.067 57.211 58.100 0.296 0.000 1.057 62 Y CB 1.162 39.821 38.460 0.332 0.000 1.322 62 Y HN 0.414 nan 8.280 nan 0.000 0.457 63 Q N 2.488 122.493 119.800 0.342 0.000 2.309 63 Q HA 0.549 4.889 4.340 0.001 0.000 0.264 63 Q C -0.823 175.347 176.000 0.283 0.000 1.008 63 Q CA -1.179 54.747 55.803 0.205 0.000 0.853 63 Q CB 2.486 31.327 28.738 0.172 0.000 1.314 63 Q HN 0.651 nan 8.270 nan 0.000 0.448 64 R N 0.533 121.086 120.500 0.089 0.000 2.531 64 R HA 0.192 4.532 4.340 0.001 0.000 0.273 64 R C 0.235 176.455 176.300 -0.134 0.000 1.070 64 R CA -0.352 55.628 56.100 -0.200 0.000 1.112 64 R CB 0.795 31.002 30.300 -0.154 0.000 1.049 64 R HN 0.520 nan 8.270 nan 0.000 0.508 65 T N 2.588 116.972 114.554 -0.283 0.000 2.903 65 T HA -0.001 4.350 4.350 0.001 0.000 0.299 65 T C -1.392 173.286 174.700 -0.036 0.000 1.041 65 T CA -0.868 61.170 62.100 -0.105 0.000 1.138 65 T CB 0.350 69.159 68.868 -0.098 0.000 1.040 65 T HN 0.438 nan 8.240 nan 0.000 0.524 66 P HA 0.285 nan 4.420 nan 0.000 0.253 66 P C -0.153 177.069 177.300 -0.130 0.000 1.459 66 P CA -0.068 62.993 63.100 -0.066 0.000 0.908 66 P CB 0.261 31.935 31.700 -0.044 0.000 1.470 67 K N 0.999 121.278 120.400 -0.201 0.000 2.896 67 K HA 0.125 4.445 4.320 0.001 0.000 0.210 67 K C 0.698 177.308 176.600 0.017 0.000 1.116 67 K CA -0.181 56.005 56.287 -0.168 0.000 1.050 67 K CB 0.648 32.892 32.500 -0.426 0.000 0.812 67 K HN 0.364 nan 8.250 nan 0.000 0.462 68 E N 1.119 121.372 120.200 0.089 0.000 2.398 68 E HA 0.012 4.362 4.350 0.001 0.000 0.263 68 E C -0.784 175.895 176.600 0.132 0.000 1.046 68 E CA 0.294 56.816 56.400 0.204 0.000 0.908 68 E CB 0.856 30.729 29.700 0.288 0.000 0.963 68 E HN 0.127 nan 8.360 nan 0.000 0.431 69 Q N 1.204 121.097 119.800 0.155 0.000 2.375 69 Q HA 0.591 4.931 4.340 0.001 0.000 0.271 69 Q C -0.262 175.792 176.000 0.090 0.000 1.074 69 Q CA -0.987 54.914 55.803 0.163 0.000 0.808 69 Q CB 2.310 31.171 28.738 0.205 0.000 1.327 69 Q HN 0.744 nan 8.270 nan 0.000 0.441 70 G N 1.520 110.439 108.800 0.198 0.000 2.437 70 G HA2 0.631 4.591 3.960 0.001 0.000 0.319 70 G HA3 0.631 4.591 3.960 0.001 0.000 0.319 70 G C -0.902 174.147 174.900 0.247 0.000 1.158 70 G CA -0.458 44.725 45.100 0.139 0.000 0.899 70 G HN 0.403 nan 8.290 nan 0.000 0.502 71 K N 0.166 120.645 120.400 0.132 0.000 2.535 71 K HA 0.377 4.697 4.320 0.001 0.000 0.251 71 K C -1.566 175.225 176.600 0.318 0.000 0.942 71 K CA -0.650 55.767 56.287 0.217 0.000 0.798 71 K CB 2.535 35.069 32.500 0.056 0.000 1.267 71 K HN 0.245 nan 8.250 nan 0.000 0.434 72 I N 3.899 124.718 120.570 0.415 0.000 2.330 72 I HA 0.266 4.436 4.170 0.001 0.000 0.289 72 I C -0.438 175.869 176.117 0.317 0.000 1.001 72 I CA -0.562 60.991 61.300 0.422 0.000 1.193 72 I CB 0.966 39.267 38.000 0.502 0.000 1.345 72 I HN 0.407 nan 8.210 nan 0.000 0.461 73 I N 6.683 127.360 120.570 0.179 0.000 2.353 73 I HA 0.380 4.551 4.170 0.001 0.000 0.293 73 I C -0.498 175.744 176.117 0.209 0.000 0.992 73 I CA -0.541 60.789 61.300 0.050 0.000 1.268 73 I CB 0.839 38.781 38.000 -0.097 0.000 1.387 73 I HN 0.377 nan 8.210 nan 0.000 0.478 74 F N 6.518 126.424 119.950 -0.072 0.000 2.588 74 F HA 0.621 5.149 4.527 0.000 0.000 0.310 74 F C -1.075 174.678 175.800 -0.079 0.000 1.082 74 F CA -0.921 57.090 58.000 0.017 0.000 0.929 74 F CB 1.902 40.996 39.000 0.156 0.000 1.254 74 F HN 0.028 nan 8.300 nan 0.000 0.455 75 V N 7.249 126.818 119.914 -0.576 0.000 2.320 75 V HA 0.287 4.407 4.120 0.001 0.000 0.268 75 V C -1.973 173.758 176.094 -0.606 0.000 1.021 75 V CA -1.010 60.983 62.300 -0.512 0.000 0.813 75 V CB 0.981 32.614 31.823 -0.317 0.000 1.054 75 V HN 0.680 nan 8.190 nan 0.000 0.444 76 P HA -0.011 nan 4.420 nan 0.000 0.229 76 P C 0.342 177.583 177.300 -0.098 0.000 1.160 76 P CA 0.863 63.772 63.100 -0.319 0.000 0.777 76 P CB 0.743 32.326 31.700 -0.195 0.000 0.814 77 K N -0.414 119.920 120.400 -0.111 0.000 2.535 77 K HA 0.475 4.795 4.320 0.001 0.000 0.251 77 K C -0.006 176.562 176.600 -0.054 0.000 0.942 77 K CA -0.008 56.254 56.287 -0.042 0.000 0.798 77 K CB 1.872 34.379 32.500 0.012 0.000 1.267 77 K HN 0.143 nan 8.250 nan 0.000 0.434 78 G N 2.833 111.602 108.800 -0.052 0.000 2.484 78 G HA2 -0.204 3.757 3.960 0.001 0.000 0.225 78 G HA3 -0.204 3.757 3.960 0.001 0.000 0.225 78 G C -1.212 173.629 174.900 -0.098 0.000 1.250 78 G CA -0.138 44.929 45.100 -0.055 0.000 0.926 78 G HN 0.738 nan 8.290 nan 0.000 0.581 79 R N -0.299 120.146 120.500 -0.093 0.000 2.647 79 R HA 0.549 4.890 4.340 0.001 0.000 0.260 79 R C -0.637 175.621 176.300 -0.070 0.000 1.154 79 R CA -0.295 55.749 56.100 -0.093 0.000 1.029 79 R CB 0.722 30.981 30.300 -0.069 0.000 1.262 79 R HN 1.468 nan 8.270 nan 0.000 0.437 80 I N 1.274 121.797 120.570 -0.077 0.000 2.892 80 I HA 0.507 4.677 4.170 0.001 0.000 0.306 80 I C -1.271 174.879 176.117 0.055 0.000 1.078 80 I CA -1.238 60.048 61.300 -0.023 0.000 1.032 80 I CB 2.240 40.150 38.000 -0.151 0.000 1.229 80 I HN 0.510 nan 8.210 nan 0.000 0.435 81 L N 3.663 124.979 121.223 0.156 0.000 2.259 81 L HA 0.393 4.733 4.340 0.001 0.000 0.288 81 L C -0.965 176.099 176.870 0.323 0.000 1.051 81 L CA 0.058 55.033 54.840 0.226 0.000 0.824 81 L CB 0.849 43.079 42.059 0.285 0.000 1.206 81 L HN 0.739 nan 8.230 nan 0.000 0.429 82 D N 2.880 123.434 120.400 0.257 0.000 2.175 82 D HA 0.547 5.187 4.640 0.001 0.000 0.248 82 D C -1.001 175.482 176.300 0.306 0.000 1.047 82 D CA -0.113 54.076 54.000 0.316 0.000 0.883 82 D CB 1.964 42.912 40.800 0.247 0.000 1.180 82 D HN 0.154 nan 8.370 nan 0.000 0.438 83 V N 1.397 121.522 119.914 0.351 0.000 2.841 83 V HA 0.833 4.953 4.120 0.001 0.000 0.310 83 V C -0.646 175.624 176.094 0.295 0.000 1.090 83 V CA -1.012 61.449 62.300 0.268 0.000 0.930 83 V CB 1.663 33.585 31.823 0.165 0.000 1.014 83 V HN 0.719 nan 8.190 nan 0.000 0.425 84 A N 3.131 126.099 122.820 0.248 0.000 2.353 84 A HA 0.852 5.173 4.320 0.001 0.000 0.299 84 A C -0.973 176.811 177.584 0.333 0.000 1.089 84 A CA -0.611 51.580 52.037 0.257 0.000 0.736 84 A CB 1.810 20.851 19.000 0.070 0.000 1.195 84 A HN 1.525 nan 8.150 nan 0.000 0.447 85 V N 1.785 121.869 119.914 0.283 0.000 2.555 85 V HA 0.535 4.656 4.120 0.001 0.000 0.302 85 V C -0.611 175.449 176.094 -0.056 0.000 1.038 85 V CA -0.675 61.719 62.300 0.157 0.000 0.887 85 V CB 1.633 33.448 31.823 -0.013 0.000 0.991 85 V HN 0.850 nan 8.190 nan 0.000 0.434 86 D N 3.889 124.155 120.400 -0.223 0.000 2.434 86 D HA 0.129 4.769 4.640 0.001 0.000 0.252 86 D C 0.161 176.164 176.300 -0.494 0.000 1.185 86 D CA 0.615 54.216 54.000 -0.665 0.000 0.886 86 D CB 1.672 42.213 40.800 -0.433 0.000 1.148 86 D HN 0.460 nan 8.370 nan 0.000 0.483 87 V N 5.657 125.289 119.914 -0.471 0.000 2.991 87 V HA 0.147 4.268 4.120 0.001 0.000 0.355 87 V C 0.432 176.592 176.094 0.111 0.000 1.384 87 V CA -0.171 62.007 62.300 -0.204 0.000 1.171 87 V CB -0.155 31.384 31.823 -0.472 0.000 1.190 87 V HN 0.389 nan 8.190 nan 0.000 0.540 88 R N 0.887 121.430 120.500 0.072 0.000 2.204 88 R HA 0.321 4.662 4.340 0.001 0.000 0.341 88 R C 1.291 177.527 176.300 -0.107 0.000 1.035 88 R CA -0.510 55.595 56.100 0.009 0.000 0.887 88 R CB 0.944 31.160 30.300 -0.140 0.000 1.114 88 R HN -0.044 nan 8.270 nan 0.000 0.473 89 K N 1.211 121.380 120.400 -0.386 0.000 2.107 89 K HA -0.177 4.144 4.320 0.001 0.000 0.211 89 K C 1.260 177.520 176.600 -0.567 0.000 1.049 89 K CA 2.296 58.034 56.287 -0.915 0.000 0.927 89 K CB -0.041 32.135 32.500 -0.540 0.000 0.714 89 K HN 0.573 nan 8.250 nan 0.000 0.452 90 S N -0.957 114.586 115.700 -0.262 0.000 2.556 90 S HA 0.096 4.567 4.470 0.001 0.000 0.216 90 S C 0.781 175.332 174.600 -0.082 0.000 0.970 90 S CA -0.278 57.834 58.200 -0.148 0.000 0.912 90 S CB 0.202 63.344 63.200 -0.098 0.000 0.790 90 S HN 0.156 nan 8.310 nan 0.000 0.504 91 S N 3.487 119.148 115.700 -0.065 0.000 2.549 91 S HA 0.236 4.706 4.470 0.001 0.000 0.279 91 S C -1.169 173.444 174.600 0.023 0.000 1.321 91 S CA -1.250 56.941 58.200 -0.015 0.000 1.054 91 S CB 0.749 63.934 63.200 -0.025 0.000 0.899 91 S HN 0.218 nan 8.310 nan 0.000 0.497 92 P HA -0.009 nan 4.420 nan 0.000 0.231 92 P C 0.644 177.970 177.300 0.043 0.000 1.158 92 P CA 0.888 64.005 63.100 0.028 0.000 0.763 92 P CB -0.314 31.396 31.700 0.015 0.000 0.805 93 T N -5.684 108.897 114.554 0.046 0.000 3.084 93 T HA 0.161 4.511 4.350 0.001 0.000 0.270 93 T C 0.251 174.978 174.700 0.046 0.000 1.008 93 T CA -0.729 61.392 62.100 0.035 0.000 0.900 93 T CB -0.936 67.944 68.868 0.020 0.000 1.084 93 T HN -0.173 nan 8.240 nan 0.000 0.538 94 F N 3.416 123.313 119.950 -0.089 0.000 2.568 94 F HA 0.297 4.824 4.527 0.001 0.000 0.394 94 F C 1.552 177.315 175.800 -0.061 0.000 1.032 94 F CA 1.272 59.205 58.000 -0.112 0.000 1.242 94 F CB -0.342 38.605 39.000 -0.088 0.000 0.966 94 F HN 0.495 nan 8.300 nan 0.000 0.560 95 G N 3.577 111.927 108.800 -0.750 0.000 2.220 95 G HA2 -0.296 3.665 3.960 0.001 0.000 0.269 95 G HA3 -0.296 3.665 3.960 0.001 0.000 0.269 95 G C 0.544 175.426 174.900 -0.030 0.000 0.977 95 G CA 0.448 45.264 45.100 -0.474 0.000 0.634 95 G HN 0.651 nan 8.290 nan 0.000 0.539 96 K N -0.018 120.365 120.400 -0.029 0.000 2.107 96 K HA 0.641 4.961 4.320 0.001 0.000 0.251 96 K C 0.122 176.781 176.600 0.099 0.000 1.012 96 K CA -0.200 56.087 56.287 -0.001 0.000 0.920 96 K CB 0.971 33.436 32.500 -0.058 0.000 1.033 96 K HN 0.680 nan 8.250 nan 0.000 0.478 97 Y N -3.333 116.999 120.300 0.053 0.000 2.655 97 Y HA 0.639 5.190 4.550 0.000 0.000 0.336 97 Y C -0.955 174.977 175.900 0.053 0.000 1.154 97 Y CA -1.496 56.649 58.100 0.075 0.000 1.055 97 Y CB 1.050 39.556 38.460 0.076 0.000 1.295 97 Y HN 0.178 nan 8.280 nan 0.000 0.465 98 V N 1.667 121.736 119.914 0.260 0.000 2.735 98 V HA 0.669 4.790 4.120 0.001 0.000 0.310 98 V C -1.344 174.906 176.094 0.260 0.000 1.061 98 V CA -0.934 61.467 62.300 0.168 0.000 0.913 98 V CB 1.849 33.711 31.823 0.065 0.000 1.005 98 V HN 0.897 nan 8.190 nan 0.000 0.428 99 K N 4.376 124.909 120.400 0.221 0.000 2.156 99 K HA 0.913 5.233 4.320 0.001 0.000 0.254 99 K C -0.808 175.874 176.600 0.137 0.000 0.950 99 K CA -0.393 56.004 56.287 0.183 0.000 0.849 99 K CB 2.143 34.741 32.500 0.164 0.000 1.100 99 K HN 1.058 nan 8.250 nan 0.000 0.434 100 A N 1.955 124.861 122.820 0.142 0.000 2.491 100 A HA 0.205 4.525 4.320 0.001 0.000 0.293 100 A C -1.336 176.326 177.584 0.130 0.000 1.047 100 A CA -0.660 51.455 52.037 0.130 0.000 0.735 100 A CB 1.130 20.206 19.000 0.127 0.000 1.281 100 A HN 0.795 nan 8.150 nan 0.000 0.398 101 E N 2.536 122.802 120.200 0.110 0.000 2.217 101 E HA 0.467 4.817 4.350 0.001 0.000 0.279 101 E C -1.093 175.545 176.600 0.064 0.000 1.068 101 E CA -0.116 56.328 56.400 0.073 0.000 0.882 101 E CB 0.405 30.129 29.700 0.040 0.000 1.039 101 E HN 0.587 nan 8.360 nan 0.000 0.418 102 L N 5.204 126.446 121.223 0.032 0.000 2.322 102 L HA 0.500 4.840 4.340 0.001 0.000 0.281 102 L C -0.330 176.486 176.870 -0.090 0.000 1.014 102 L CA -0.906 53.940 54.840 0.011 0.000 0.815 102 L CB 1.271 43.351 42.059 0.035 0.000 1.247 102 L HN 0.621 nan 8.230 nan 0.000 0.421 103 N N -0.201 118.405 118.700 -0.156 0.000 2.934 103 N HA 0.137 4.877 4.740 0.001 0.000 0.253 103 N C 0.019 175.341 175.510 -0.314 0.000 1.466 103 N CA -0.898 52.025 53.050 -0.212 0.000 0.858 103 N CB 0.647 39.024 38.487 -0.184 0.000 1.459 103 N HN 0.576 nan 8.380 nan 0.000 0.532 104 E N -1.104 118.908 120.200 -0.314 0.000 2.274 104 E HA -0.186 4.164 4.350 0.001 0.000 0.194 104 E C 0.875 177.043 176.600 -0.721 0.000 0.996 104 E CA 1.053 57.195 56.400 -0.430 0.000 0.840 104 E CB 0.044 29.623 29.700 -0.201 0.000 0.772 104 E HN 0.764 nan 8.360 nan 0.000 0.491 105 E N 1.495 121.405 120.200 -0.482 0.000 2.102 105 E HA -0.134 4.216 4.350 0.001 0.000 0.190 105 E C 1.715 178.028 176.600 -0.479 0.000 0.971 105 E CA 1.137 57.291 56.400 -0.410 0.000 0.821 105 E CB 0.059 29.611 29.700 -0.246 0.000 0.777 105 E HN 0.393 nan 8.360 nan 0.000 0.460 106 N N -0.564 117.824 118.700 -0.520 0.000 2.416 106 N HA -0.122 4.619 4.740 0.001 0.000 0.177 106 N C -0.107 175.208 175.510 -0.326 0.000 1.036 106 N CA 1.189 53.853 53.050 -0.643 0.000 0.901 106 N CB -0.438 37.230 38.487 -1.364 0.000 0.976 106 N HN 0.275 nan 8.380 nan 0.000 0.444 107 H N -2.257 116.744 119.070 -0.114 0.000 2.884 107 H HA -0.202 4.354 4.556 0.001 0.000 0.289 107 H C -0.606 174.975 175.328 0.420 0.000 1.142 107 H CA 0.719 56.868 56.048 0.167 0.000 1.158 107 H CB -1.709 28.168 29.762 0.191 0.000 1.325 107 H HN 0.201 nan 8.280 nan 0.000 0.366 108 Y N 0.347 120.767 120.300 0.201 0.000 2.357 108 Y HA 0.312 4.862 4.550 0.000 0.000 0.340 108 Y C 1.071 177.128 175.900 0.261 0.000 1.260 108 Y CA -0.315 57.898 58.100 0.190 0.000 1.425 108 Y CB 0.412 38.926 38.460 0.091 0.000 1.326 108 Y HN 0.107 nan 8.280 nan 0.000 0.580 109 M N 2.392 122.225 119.600 0.388 0.000 2.644 109 M HA 0.492 4.973 4.480 0.001 0.000 0.304 109 M C -1.616 174.812 176.300 0.214 0.000 1.215 109 M CA -1.083 54.419 55.300 0.336 0.000 0.871 109 M CB 2.639 35.454 32.600 0.358 0.000 1.740 109 M HN 0.375 nan 8.290 nan 0.000 0.464 110 L N 2.054 123.396 121.223 0.199 0.000 2.356 110 L HA 0.526 4.866 4.340 0.001 0.000 0.277 110 L C -1.629 175.352 176.870 0.184 0.000 0.996 110 L CA -0.024 54.903 54.840 0.143 0.000 0.822 110 L CB 1.582 43.697 42.059 0.093 0.000 1.256 110 L HN 0.766 nan 8.230 nan 0.000 0.413 111 W N 8.060 129.340 121.300 -0.033 0.000 2.390 111 W HA 0.598 5.258 4.660 0.000 0.000 0.312 111 W C -1.633 174.811 176.519 -0.127 0.000 1.123 111 W CA -0.868 56.445 57.345 -0.054 0.000 1.202 111 W CB 1.245 30.658 29.460 -0.079 0.000 1.251 111 W HN 0.387 nan 8.180 nan 0.000 0.511 112 I N 8.911 129.003 120.570 -0.796 0.000 2.493 112 I HA 0.201 4.371 4.170 0.001 0.000 0.279 112 I C -2.091 173.250 176.117 -1.292 0.000 1.045 112 I CA -2.217 58.513 61.300 -0.951 0.000 1.106 112 I CB 1.652 39.383 38.000 -0.448 0.000 1.216 112 I HN 0.106 nan 8.210 nan 0.000 0.459 113 P HA 0.194 nan 4.420 nan 0.000 0.273 113 P C -2.529 174.562 177.300 -0.348 0.000 1.250 113 P CA -1.366 61.172 63.100 -0.937 0.000 0.793 113 P CB -0.445 31.008 31.700 -0.413 0.000 1.011 114 P HA 0.102 nan 4.420 nan 0.000 0.266 114 P C 0.858 177.948 177.300 -0.350 0.000 1.195 114 P CA 1.106 64.072 63.100 -0.223 0.000 0.768 114 P CB -0.069 31.471 31.700 -0.266 0.000 0.838 115 G N 0.238 108.461 108.800 -0.962 0.000 2.179 115 G HA2 -0.186 3.774 3.960 0.001 0.000 0.220 115 G HA3 -0.186 3.774 3.960 0.001 0.000 0.220 115 G C -0.337 173.930 174.900 -1.054 0.000 0.990 115 G CA -0.572 43.574 45.100 -1.589 0.000 0.646 115 G HN 0.373 nan 8.290 nan 0.000 0.517 116 F N 0.979 120.605 119.950 -0.539 0.000 2.538 116 F HA 0.817 5.345 4.527 0.001 0.000 0.325 116 F C 0.494 176.213 175.800 -0.135 0.000 1.066 116 F CA -0.707 57.115 58.000 -0.298 0.000 0.946 116 F CB 2.098 40.978 39.000 -0.200 0.000 1.199 116 F HN 0.291 nan 8.300 nan 0.000 0.473 117 A N 1.715 124.589 122.820 0.090 0.000 2.290 117 A HA 0.450 4.770 4.320 0.001 0.000 0.310 117 A C -1.104 176.653 177.584 0.288 0.000 1.202 117 A CA -0.360 51.812 52.037 0.225 0.000 0.837 117 A CB 0.285 19.354 19.000 0.116 0.000 1.139 117 A HN 0.885 nan 8.150 nan 0.000 0.509 118 H N 1.562 120.773 119.070 0.235 0.000 2.495 118 H HA 0.669 5.225 4.556 0.000 0.000 0.348 118 H C -0.144 175.278 175.328 0.157 0.000 1.113 118 H CA 0.068 56.242 56.048 0.209 0.000 1.195 118 H CB 1.756 31.661 29.762 0.240 0.000 1.521 118 H HN 0.892 nan 8.280 nan 0.000 0.509 119 G N 3.050 111.608 108.800 -0.405 0.000 2.645 119 G HA2 0.484 4.444 3.960 0.001 0.000 0.292 119 G HA3 0.484 4.444 3.960 0.001 0.000 0.292 119 G C -1.947 172.864 174.900 -0.149 0.000 1.415 119 G CA -0.644 44.148 45.100 -0.513 0.000 0.785 119 G HN 0.596 nan 8.290 nan 0.000 0.483 120 F N -2.038 117.725 119.950 -0.312 0.000 2.713 120 F HA 0.813 5.340 4.527 0.000 0.000 0.311 120 F C -1.017 174.462 175.800 -0.534 0.000 1.141 120 F CA -1.302 56.574 58.000 -0.207 0.000 0.939 120 F CB 1.937 40.895 39.000 -0.070 0.000 1.325 120 F HN 0.645 nan 8.300 nan 0.000 0.453 121 Q N 1.870 121.587 119.800 -0.139 0.000 2.312 121 Q HA 0.764 5.105 4.340 0.001 0.000 0.263 121 Q C -1.002 175.076 176.000 0.130 0.000 0.995 121 Q CA -1.137 54.554 55.803 -0.187 0.000 0.853 121 Q CB 2.084 30.694 28.738 -0.214 0.000 1.300 121 Q HN 1.120 nan 8.270 nan 0.000 0.448 122 A N 5.089 127.958 122.820 0.082 0.000 2.444 122 A HA 0.208 4.528 4.320 0.001 0.000 0.273 122 A C 0.424 178.008 177.584 -0.000 0.000 1.136 122 A CA -0.145 51.924 52.037 0.053 0.000 0.799 122 A CB -0.080 18.922 19.000 0.004 0.000 1.081 122 A HN 0.989 nan 8.150 nan 0.000 0.509 123 L N 0.857 122.085 121.223 0.008 0.000 2.446 123 L HA 0.160 4.500 4.340 0.001 0.000 0.219 123 L C 0.460 177.325 176.870 -0.009 0.000 1.116 123 L CA 0.603 55.448 54.840 0.008 0.000 0.844 123 L CB -0.131 41.940 42.059 0.020 0.000 0.970 123 L HN 0.593 nan 8.230 nan 0.000 0.457 124 E N -0.913 119.274 120.200 -0.021 0.000 2.449 124 E HA 0.218 4.569 4.350 0.001 0.000 0.278 124 E C -1.332 175.248 176.600 -0.033 0.000 0.992 124 E CA -0.790 55.598 56.400 -0.020 0.000 0.807 124 E CB 1.254 30.946 29.700 -0.013 0.000 1.350 124 E HN -0.169 nan 8.360 nan 0.000 0.462 125 D N 0.911 121.302 120.400 -0.015 0.000 2.520 125 D HA 0.182 4.822 4.640 0.001 0.000 0.243 125 D C -0.569 175.759 176.300 0.046 0.000 1.160 125 D CA 0.845 54.834 54.000 -0.019 0.000 0.877 125 D CB 0.319 41.213 40.800 0.156 0.000 1.150 125 D HN 0.103 nan 8.370 nan 0.000 0.494 126 S N 1.426 117.104 115.700 -0.037 0.000 2.541 126 S HA 0.530 5.000 4.470 0.001 0.000 0.280 126 S C -0.002 174.647 174.600 0.081 0.000 1.112 126 S CA -0.763 57.439 58.200 0.002 0.000 0.925 126 S CB 1.369 64.508 63.200 -0.100 0.000 1.067 126 S HN 0.257 nan 8.310 nan 0.000 0.479 127 I N 2.500 123.123 120.570 0.088 0.000 2.331 127 I HA 0.434 4.604 4.170 0.001 0.000 0.292 127 I C -0.770 175.282 176.117 -0.109 0.000 0.998 127 I CA -0.654 60.692 61.300 0.076 0.000 1.267 127 I CB 1.262 39.305 38.000 0.070 0.000 1.386 127 I HN 0.220 nan 8.210 nan 0.000 0.476 128 V N 7.112 126.940 119.914 -0.144 0.000 2.555 128 V HA 0.465 4.585 4.120 0.001 0.000 0.302 128 V C -0.020 175.907 176.094 -0.277 0.000 1.038 128 V CA -0.663 61.420 62.300 -0.362 0.000 0.887 128 V CB 2.191 33.593 31.823 -0.702 0.000 0.991 128 V HN 0.408 nan 8.190 nan 0.000 0.434 129 I N 4.414 124.808 120.570 -0.293 0.000 2.441 129 I HA 0.479 4.649 4.170 0.001 0.000 0.295 129 I C -1.058 174.878 176.117 -0.301 0.000 0.994 129 I CA -0.757 60.427 61.300 -0.194 0.000 1.144 129 I CB 1.685 39.588 38.000 -0.162 0.000 1.314 129 I HN 0.540 nan 8.210 nan 0.000 0.445 130 Y N 5.193 125.376 120.300 -0.196 0.000 2.376 130 Y HA 0.466 5.017 4.550 0.001 0.000 0.326 130 Y C -0.506 175.339 175.900 -0.091 0.000 0.970 130 Y CA -1.360 56.688 58.100 -0.087 0.000 1.248 130 Y CB 0.676 39.169 38.460 0.055 0.000 1.117 130 Y HN 0.199 nan 8.280 nan 0.000 0.476 131 F N 4.167 124.271 119.950 0.257 0.000 2.411 131 F HA 0.514 5.042 4.527 0.000 0.000 0.355 131 F C 0.110 176.001 175.800 0.152 0.000 1.117 131 F CA -1.016 57.078 58.000 0.157 0.000 1.139 131 F CB 0.575 39.594 39.000 0.032 0.000 1.120 131 F HN 0.299 nan 8.300 nan 0.000 0.493 132 I N 2.794 123.558 120.570 0.323 0.000 2.441 132 I HA 0.418 4.588 4.170 0.001 0.000 0.295 132 I C 0.138 176.396 176.117 0.235 0.000 0.994 132 I CA -0.424 61.040 61.300 0.272 0.000 1.144 132 I CB 2.103 40.239 38.000 0.227 0.000 1.314 132 I HN 0.665 nan 8.210 nan 0.000 0.445 133 T N 0.043 114.778 114.554 0.301 0.000 2.940 133 T HA 0.587 4.937 4.350 0.001 0.000 0.288 133 T C 0.359 175.294 174.700 0.391 0.000 1.045 133 T CA -0.118 62.148 62.100 0.278 0.000 1.018 133 T CB 1.708 70.774 68.868 0.329 0.000 1.151 133 T HN 0.864 nan 8.240 nan 0.000 0.529 134 H N 0.034 119.185 119.070 0.135 0.000 4.836 134 H HA -0.174 4.382 4.556 0.000 0.000 0.067 134 H C -0.130 175.253 175.328 0.092 0.000 0.594 134 H CA 2.251 58.370 56.048 0.118 0.000 0.978 134 H CB -1.533 28.315 29.762 0.144 0.000 0.436 134 H HN 0.821 nan 8.280 nan 0.000 0.790 135 N N 0.265 119.112 118.700 0.245 0.000 2.396 135 N HA 0.375 5.116 4.740 0.001 0.000 0.275 135 N C -1.402 174.193 175.510 0.142 0.000 1.218 135 N CA -0.716 52.423 53.050 0.148 0.000 0.812 135 N CB 2.732 41.282 38.487 0.104 0.000 1.592 135 N HN 0.260 nan 8.380 nan 0.000 0.480 136 E N 0.143 120.412 120.200 0.113 0.000 2.342 136 E HA 0.104 4.454 4.350 0.001 0.000 0.257 136 E C -0.764 175.935 176.600 0.164 0.000 1.150 136 E CA -0.574 55.912 56.400 0.142 0.000 0.926 136 E CB 0.635 30.410 29.700 0.126 0.000 1.074 136 E HN 0.448 nan 8.360 nan 0.000 0.449 137 Y N 1.506 121.837 120.300 0.050 0.000 2.996 137 Y HA -0.127 4.423 4.550 0.001 0.000 0.347 137 Y C -0.327 175.600 175.900 0.043 0.000 1.276 137 Y CA 0.410 58.533 58.100 0.039 0.000 1.601 137 Y CB 0.122 38.597 38.460 0.025 0.000 1.193 137 Y HN 0.204 nan 8.280 nan 0.000 0.582 138 S N 8.064 123.621 115.700 -0.238 0.000 2.775 138 S HA 0.413 4.883 4.470 0.001 0.000 0.277 138 S C -1.948 172.499 174.600 -0.254 0.000 1.156 138 S CA -1.308 56.735 58.200 -0.262 0.000 1.081 138 S CB 1.306 64.505 63.200 -0.002 0.000 1.054 138 S HN 0.487 nan 8.310 nan 0.000 0.482 139 P HA -0.082 nan 4.420 nan 0.000 0.216 139 P C -1.611 175.599 177.300 -0.151 0.000 1.157 139 P CA 1.463 64.399 63.100 -0.273 0.000 0.880 139 P CB -0.617 30.930 31.700 -0.254 0.000 0.791 140 P HA -0.074 nan 4.420 nan 0.000 0.241 140 P C 0.555 177.608 177.300 -0.412 0.000 1.191 140 P CA 1.369 64.303 63.100 -0.277 0.000 0.771 140 P CB -0.464 31.052 31.700 -0.307 0.000 0.929 141 H N -0.977 118.030 119.070 -0.105 0.000 2.553 141 H HA 0.199 4.755 4.556 0.000 0.000 0.265 141 H C 0.502 175.765 175.328 -0.107 0.000 0.964 141 H CA -0.094 55.900 56.048 -0.091 0.000 1.156 141 H CB -0.167 29.556 29.762 -0.066 0.000 1.411 141 H HN 0.227 nan 8.280 nan 0.000 0.558 142 E N 2.052 122.226 120.200 -0.043 0.000 2.376 142 E HA 0.123 4.474 4.350 0.001 0.000 0.266 142 E C 0.125 176.602 176.600 -0.205 0.000 1.009 142 E CA 0.007 56.345 56.400 -0.103 0.000 0.902 142 E CB 0.775 30.425 29.700 -0.083 0.000 0.972 142 E HN 0.189 nan 8.360 nan 0.000 0.439 143 R N 1.111 121.371 120.500 -0.399 0.000 2.905 143 R HA 0.619 4.959 4.340 0.001 0.000 0.260 143 R C -0.606 175.371 176.300 -0.538 0.000 1.086 143 R CA -0.693 55.102 56.100 -0.509 0.000 0.978 143 R CB 1.338 31.215 30.300 -0.706 0.000 1.215 143 R HN 0.812 nan 8.270 nan 0.000 0.480 144 c N -1.252 117.219 118.600 -0.214 0.000 3.285 144 c HA 0.729 5.300 4.570 0.001 0.000 0.325 144 c C -0.843 173.395 174.090 0.247 0.000 1.304 144 c CA -0.930 55.456 56.329 0.095 0.000 1.319 144 c CB 0.661 43.294 42.510 0.205 0.000 1.640 144 c HN 0.634 nan 8.230 nan 0.000 0.477 145 I N 1.602 122.350 120.570 0.295 0.000 2.693 145 I HA 0.609 4.779 4.170 0.001 0.000 0.303 145 I C 0.728 176.921 176.117 0.127 0.000 1.025 145 I CA 0.185 61.584 61.300 0.164 0.000 1.086 145 I CB 1.995 40.036 38.000 0.069 0.000 1.268 145 I HN 0.927 nan 8.210 nan 0.000 0.440 146 S N 3.291 119.039 115.700 0.080 0.000 2.549 146 S HA 0.014 4.484 4.470 0.001 0.000 0.283 146 S C 1.277 175.889 174.600 0.020 0.000 1.320 146 S CA 0.016 58.251 58.200 0.058 0.000 1.058 146 S CB 0.128 63.301 63.200 -0.044 0.000 0.882 146 S HN 0.514 nan 8.310 nan 0.000 0.498 147 Y N 3.621 124.018 120.300 0.161 0.000 2.283 147 Y HA -0.145 4.405 4.550 0.000 0.000 0.285 147 Y C 2.100 178.218 175.900 0.363 0.000 1.176 147 Y CA 1.563 59.840 58.100 0.295 0.000 1.229 147 Y CB -1.374 37.180 38.460 0.157 0.000 0.975 147 Y HN 0.653 nan 8.280 nan 0.000 0.537 148 S N -1.615 113.432 115.700 -1.089 0.000 2.561 148 S HA -0.173 4.297 4.470 0.001 0.000 0.225 148 S C 1.631 176.042 174.600 -0.314 0.000 0.977 148 S CA 0.303 58.038 58.200 -0.775 0.000 0.926 148 S CB -1.180 61.561 63.200 -0.765 0.000 0.769 148 S HN 0.596 nan 8.310 nan 0.000 0.533 149 Y N 1.959 122.071 120.300 -0.314 0.000 2.384 149 Y HA 0.172 4.723 4.550 0.001 0.000 0.289 149 Y C 0.503 176.173 175.900 -0.383 0.000 1.152 149 Y CA 0.598 58.534 58.100 -0.273 0.000 1.258 149 Y CB 0.088 38.421 38.460 -0.212 0.000 0.979 149 Y HN 0.243 nan 8.280 nan 0.000 0.549 150 I N 0.197 120.479 120.570 -0.480 0.000 2.646 150 I HA 0.143 4.313 4.170 0.001 0.000 0.299 150 I C -0.905 174.719 176.117 -0.821 0.000 1.036 150 I CA -0.892 59.899 61.300 -0.848 0.000 1.074 150 I CB 1.574 38.732 38.000 -1.403 0.000 1.258 150 I HN -0.169 nan 8.210 nan 0.000 0.430 151 D N 5.210 125.214 120.400 -0.659 0.000 2.479 151 D HA 0.256 4.896 4.640 0.001 0.000 0.218 151 D C -0.735 175.380 176.300 -0.308 0.000 1.131 151 D CA -0.140 53.639 54.000 -0.368 0.000 0.916 151 D CB 0.213 40.887 40.800 -0.211 0.000 1.022 151 D HN 0.168 nan 8.370 nan 0.000 0.515 152 W N 3.951 125.240 121.300 -0.019 0.000 2.218 152 W HA 0.250 4.910 4.660 0.000 0.000 0.326 152 W C -0.915 175.603 176.519 -0.001 0.000 1.276 152 W CA -1.506 55.836 57.345 -0.005 0.000 1.210 152 W CB 0.408 29.875 29.460 0.013 0.000 1.143 152 W HN 0.356 nan 8.180 nan 0.000 0.563 153 P HA -0.039 nan 4.420 nan 0.000 0.222 153 P C 0.098 177.465 177.300 0.110 0.000 1.153 153 P CA 1.281 64.459 63.100 0.129 0.000 0.798 153 P CB 0.514 32.280 31.700 0.111 0.000 0.796 154 I N 0.880 121.526 120.570 0.127 0.000 2.312 154 I HA 0.166 4.337 4.170 0.001 0.000 0.290 154 I C 1.736 177.895 176.117 0.070 0.000 1.008 154 I CA -0.519 60.823 61.300 0.070 0.000 1.226 154 I CB 1.771 39.792 38.000 0.036 0.000 1.371 154 I HN -0.176 nan 8.210 nan 0.000 0.468 155 K N 4.452 124.883 120.400 0.052 0.000 2.217 155 K HA -0.068 4.252 4.320 0.001 0.000 0.202 155 K C 0.259 176.871 176.600 0.020 0.000 1.051 155 K CA 1.136 57.452 56.287 0.048 0.000 0.952 155 K CB 0.307 32.828 32.500 0.036 0.000 0.736 155 K HN 0.486 nan 8.250 nan 0.000 0.453 156 E N 1.639 121.839 120.200 0.001 0.000 2.148 156 E HA 0.063 4.413 4.350 0.001 0.000 0.308 156 E C -0.998 175.572 176.600 -0.049 0.000 1.278 156 E CA -0.120 56.268 56.400 -0.021 0.000 1.368 156 E CB 0.574 30.262 29.700 -0.022 0.000 1.229 156 E HN -0.004 nan 8.360 nan 0.000 0.494 157 V N 2.219 122.096 119.914 -0.061 0.000 2.715 157 V HA 0.126 4.246 4.120 0.001 0.000 0.299 157 V C 0.564 176.565 176.094 -0.155 0.000 1.054 157 V CA -0.109 62.115 62.300 -0.126 0.000 1.077 157 V CB 0.641 32.377 31.823 -0.146 0.000 0.972 157 V HN 0.424 nan 8.190 nan 0.000 0.484 158 I N 5.968 126.424 120.570 -0.190 0.000 2.382 158 I HA 0.519 4.689 4.170 0.001 0.000 0.285 158 I C -0.508 175.464 176.117 -0.241 0.000 1.007 158 I CA -0.067 61.123 61.300 -0.183 0.000 1.142 158 I CB 1.086 38.996 38.000 -0.150 0.000 1.289 158 I HN 0.393 nan 8.210 nan 0.000 0.453 159 I N 4.454 124.877 120.570 -0.245 0.000 2.647 159 I HA 0.300 4.471 4.170 0.001 0.000 0.295 159 I C 0.383 176.385 176.117 -0.192 0.000 1.078 159 I CA -0.727 60.404 61.300 -0.281 0.000 1.048 159 I CB 2.455 40.200 38.000 -0.424 0.000 1.239 159 I HN 0.565 nan 8.210 nan 0.000 0.421 160 S N 2.198 117.807 115.700 -0.151 0.000 2.573 160 S HA 0.058 4.529 4.470 0.001 0.000 0.277 160 S C 0.568 175.117 174.600 -0.085 0.000 1.346 160 S CA -0.405 57.737 58.200 -0.097 0.000 1.034 160 S CB 1.051 64.212 63.200 -0.064 0.000 0.879 160 S HN 0.580 nan 8.310 nan 0.000 0.528 161 D N 1.346 121.710 120.400 -0.060 0.000 2.133 161 D HA -0.141 4.499 4.640 0.001 0.000 0.195 161 D C 1.724 178.011 176.300 -0.022 0.000 0.997 161 D CA 1.593 55.569 54.000 -0.041 0.000 0.840 161 D CB -0.275 40.508 40.800 -0.029 0.000 0.947 161 D HN 0.781 nan 8.370 nan 0.000 0.452 162 K N 0.437 120.827 120.400 -0.017 0.000 2.032 162 K HA -0.168 4.152 4.320 0.001 0.000 0.209 162 K C 1.451 178.065 176.600 0.023 0.000 1.048 162 K CA 1.554 57.840 56.287 -0.002 0.000 0.927 162 K CB 0.120 32.614 32.500 -0.010 0.000 0.712 162 K HN -0.086 nan 8.250 nan 0.000 0.441 163 D N 0.496 120.909 120.400 0.022 0.000 2.183 163 D HA -0.124 4.516 4.640 0.001 0.000 0.203 163 D C 1.769 178.121 176.300 0.087 0.000 0.969 163 D CA 0.496 54.540 54.000 0.074 0.000 0.842 163 D CB -0.103 40.719 40.800 0.037 0.000 0.957 163 D HN 0.122 nan 8.370 nan 0.000 0.484 164 L N 0.943 122.170 121.223 0.007 0.000 2.189 164 L HA -0.174 4.167 4.340 0.001 0.000 0.214 164 L C 1.711 178.654 176.870 0.122 0.000 1.097 164 L CA 1.573 56.433 54.840 0.034 0.000 0.764 164 L CB -0.263 41.766 42.059 -0.051 0.000 0.900 164 L HN -0.050 nan 8.230 nan 0.000 0.436 165 Q N -1.168 118.681 119.800 0.082 0.000 2.444 165 Q HA 0.084 4.424 4.340 0.001 0.000 0.206 165 Q C 0.634 176.688 176.000 0.090 0.000 0.948 165 Q CA 0.100 55.949 55.803 0.076 0.000 0.946 165 Q CB -0.710 28.054 28.738 0.042 0.000 1.027 165 Q HN 0.463 nan 8.270 nan 0.000 0.513 166 c N 4.002 122.677 118.600 0.124 0.000 2.657 166 c HA 0.123 4.693 4.570 0.001 0.000 0.420 166 c C -1.469 172.682 174.090 0.101 0.000 1.323 166 c CA -1.038 55.362 56.329 0.118 0.000 1.894 166 c CB -0.197 42.407 42.510 0.157 0.000 2.681 166 c HN 0.309 nan 8.230 nan 0.000 0.613 167 P HA 0.118 nan 4.420 nan 0.000 0.274 167 P C -0.165 177.173 177.300 0.064 0.000 1.237 167 P CA 0.049 63.191 63.100 0.069 0.000 0.793 167 P CB 0.521 32.260 31.700 0.066 0.000 0.977 168 S N 0.380 116.110 115.700 0.051 0.000 2.580 168 S HA 0.002 4.472 4.470 0.001 0.000 0.266 168 S C 1.484 176.107 174.600 0.039 0.000 1.354 168 S CA -0.572 57.655 58.200 0.045 0.000 1.008 168 S CB -0.179 63.050 63.200 0.048 0.000 0.898 168 S HN 0.466 nan 8.310 nan 0.000 0.555 169 L N 2.969 124.193 121.223 0.001 0.000 1.989 169 L HA -0.136 4.204 4.340 0.001 0.000 0.211 169 L C 2.532 179.434 176.870 0.053 0.000 1.071 169 L CA 2.155 56.960 54.840 -0.058 0.000 0.749 169 L CB -1.190 40.716 42.059 -0.255 0.000 0.890 169 L HN 0.893 nan 8.230 nan 0.000 0.431 170 E N -1.052 119.192 120.200 0.074 0.000 2.171 170 E HA -0.261 4.089 4.350 0.001 0.000 0.197 170 E C 1.313 177.962 176.600 0.082 0.000 0.997 170 E CA 1.264 57.723 56.400 0.098 0.000 0.810 170 E CB -0.434 29.316 29.700 0.083 0.000 0.738 170 E HN 0.398 nan 8.360 nan 0.000 0.467 171 K N 0.535 120.977 120.400 0.069 0.000 2.374 171 K HA 0.323 4.643 4.320 0.001 0.000 0.196 171 K C 0.319 176.962 176.600 0.071 0.000 1.023 171 K CA 0.324 56.647 56.287 0.061 0.000 1.103 171 K CB 0.761 33.291 32.500 0.049 0.000 0.848 171 K HN 0.192 nan 8.250 nan 0.000 0.528 172 A N 1.313 124.190 122.820 0.095 0.000 2.354 172 A HA 0.155 4.475 4.320 0.001 0.000 0.269 172 A C -0.098 177.567 177.584 0.135 0.000 1.109 172 A CA -0.311 51.803 52.037 0.129 0.000 0.800 172 A CB 0.244 19.351 19.000 0.178 0.000 1.045 172 A HN 0.164 nan 8.150 nan 0.000 0.489 173 E N 1.133 121.411 120.200 0.131 0.000 2.161 173 E HA 0.247 4.598 4.350 0.001 0.000 0.263 173 E C 0.215 176.949 176.600 0.224 0.000 1.185 173 E CA 0.002 56.475 56.400 0.122 0.000 0.938 173 E CB 0.142 29.885 29.700 0.071 0.000 1.023 173 E HN 0.547 nan 8.360 nan 0.000 0.433 174 V N 1.059 121.072 119.914 0.165 0.000 3.369 174 V HA 0.503 4.623 4.120 0.001 0.000 0.301 174 V C 0.019 176.185 176.094 0.120 0.000 1.184 174 V CA -0.940 61.471 62.300 0.186 0.000 1.013 174 V CB 0.554 32.496 31.823 0.199 0.000 1.230 174 V HN 0.263 nan 8.190 nan 0.000 0.464 175 F N 1.179 121.102 119.950 -0.046 0.000 2.418 175 F HA 0.353 4.881 4.527 0.001 0.000 0.341 175 F C 1.196 176.945 175.800 -0.084 0.000 1.120 175 F CA -0.144 57.827 58.000 -0.049 0.000 1.232 175 F CB -0.067 38.880 39.000 -0.089 0.000 1.175 175 F HN 0.584 nan 8.300 nan 0.000 0.569 176 D N 0.000 120.437 120.400 0.061 0.000 6.856 176 D HA 0.000 4.640 4.640 0.001 0.000 0.175 176 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 176 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683