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 1jyb_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSLKGSRTEK NILTAFAGES QARNRYNYFG GQAKKDGFVQ ISDIFAETAD DATA SEQUENCE QEREHAKRLF KFLEGGDLEI VAAFPAGIIA DTHANLIASA AGEHHEYTEM DATA SEQUENCE YPSFARIARE EGYEEIARVF ASIAVAEEFH EKRFLDFARN IKEGRVFLRE DATA SEQUENCE QATKWRCRNC GYVHEGTGAP ELCPACAHPK AHFELLGINW 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.709 176.600 0.182 0.000 0.988 2 K CA 0.000 56.342 56.287 0.092 0.000 0.838 2 K CB 0.000 32.521 32.500 0.035 0.000 1.064 3 S N -0.459 115.324 115.700 0.138 0.000 2.584 3 S HA 0.168 4.649 4.470 0.017 0.000 0.270 3 S C 0.620 175.315 174.600 0.157 0.000 1.346 3 S CA -0.541 57.723 58.200 0.107 0.000 1.018 3 S CB 0.414 63.651 63.200 0.062 0.000 0.899 3 S HN 0.492 nan 8.310 nan 0.000 0.542 4 L N 2.520 123.750 121.223 0.012 0.000 2.298 4 L HA 0.323 4.673 4.340 0.017 0.000 0.209 4 L C 0.915 177.754 176.870 -0.051 0.000 1.084 4 L CA 0.810 55.572 54.840 -0.130 0.000 0.816 4 L CB -0.207 41.721 42.059 -0.220 0.000 0.967 4 L HN 0.497 nan 8.230 nan 0.000 0.460 5 K N 1.056 121.445 120.400 -0.018 0.000 2.453 5 K HA 0.191 4.521 4.320 0.017 0.000 0.280 5 K C 0.905 177.511 176.600 0.009 0.000 1.045 5 K CA 0.868 57.146 56.287 -0.014 0.000 1.059 5 K CB -0.437 32.057 32.500 -0.010 0.000 0.901 5 K HN 0.349 nan 8.250 nan 0.000 0.475 6 G N 2.024 110.824 108.800 0.000 0.000 2.149 6 G HA2 -0.263 3.707 3.960 0.017 0.000 0.235 6 G HA3 -0.263 3.707 3.960 0.017 0.000 0.235 6 G C 0.086 175.003 174.900 0.028 0.000 1.018 6 G CA 0.535 45.642 45.100 0.012 0.000 0.728 6 G HN 0.726 nan 8.290 nan 0.000 0.508 7 S N -1.545 114.172 115.700 0.028 0.000 2.704 7 S HA 0.748 5.229 4.470 0.017 0.000 0.305 7 S C 1.314 175.925 174.600 0.019 0.000 1.107 7 S CA -0.344 57.895 58.200 0.065 0.000 0.993 7 S CB 1.790 65.075 63.200 0.142 0.000 1.110 7 S HN 0.248 nan 8.310 nan 0.000 0.534 8 R N 0.039 120.557 120.500 0.030 0.000 2.115 8 R HA -0.013 4.338 4.340 0.017 0.000 0.226 8 R C 1.956 178.219 176.300 -0.061 0.000 1.100 8 R CA 1.548 57.640 56.100 -0.014 0.000 0.980 8 R CB -1.053 29.246 30.300 -0.001 0.000 0.875 8 R HN 0.738 nan 8.270 nan 0.000 0.445 9 T N 1.132 115.666 114.554 -0.033 0.000 2.759 9 T HA -0.194 4.167 4.350 0.017 0.000 0.269 9 T C 1.642 176.262 174.700 -0.133 0.000 1.042 9 T CA 1.390 63.443 62.100 -0.078 0.000 1.140 9 T CB -0.099 68.726 68.868 -0.071 0.000 0.864 9 T HN 0.399 nan 8.240 nan 0.000 0.455 10 E N 1.036 121.147 120.200 -0.149 0.000 2.038 10 E HA -0.198 4.162 4.350 0.017 0.000 0.195 10 E C 2.135 178.687 176.600 -0.081 0.000 1.000 10 E CA 1.194 57.519 56.400 -0.124 0.000 0.803 10 E CB -0.002 29.637 29.700 -0.101 0.000 0.750 10 E HN 0.366 nan 8.360 nan 0.000 0.448 11 K N 0.015 120.367 120.400 -0.080 0.000 2.211 11 K HA -0.088 4.243 4.320 0.017 0.000 0.203 11 K C 1.812 178.331 176.600 -0.136 0.000 1.050 11 K CA 0.866 57.111 56.287 -0.070 0.000 0.945 11 K CB -0.054 32.410 32.500 -0.059 0.000 0.732 11 K HN 0.141 nan 8.250 nan 0.000 0.451 12 N N 1.093 119.626 118.700 -0.279 0.000 2.250 12 N HA -0.028 4.723 4.740 0.017 0.000 0.181 12 N C 1.848 177.184 175.510 -0.290 0.000 1.017 12 N CA 0.773 53.413 53.050 -0.684 0.000 0.866 12 N CB -0.079 37.711 38.487 -1.162 0.000 0.985 12 N HN 0.144 nan 8.380 nan 0.000 0.429 13 I N 0.887 121.484 120.570 0.046 0.000 2.226 13 I HA -0.211 3.970 4.170 0.017 0.000 0.245 13 I C 2.284 178.556 176.117 0.259 0.000 1.100 13 I CA 0.790 62.252 61.300 0.269 0.000 1.374 13 I CB -0.106 37.982 38.000 0.146 0.000 1.057 13 I HN 0.116 nan 8.210 nan 0.000 0.413 14 L N 0.209 121.526 121.223 0.157 0.000 2.083 14 L HA -0.212 4.139 4.340 0.017 0.000 0.209 14 L C 2.560 179.605 176.870 0.291 0.000 1.083 14 L CA 1.738 56.718 54.840 0.234 0.000 0.752 14 L CB -0.479 41.669 42.059 0.148 0.000 0.899 14 L HN 0.306 nan 8.230 nan 0.000 0.433 15 T N -0.215 114.459 114.554 0.201 0.000 2.788 15 T HA -0.135 4.225 4.350 0.017 0.000 0.268 15 T C 1.867 176.780 174.700 0.356 0.000 1.044 15 T CA 1.195 63.457 62.100 0.269 0.000 1.139 15 T CB -0.176 68.797 68.868 0.175 0.000 0.867 15 T HN 0.494 nan 8.240 nan 0.000 0.454 16 A N 1.133 124.191 122.820 0.396 0.000 1.873 16 A HA 0.018 4.349 4.320 0.017 0.000 0.215 16 A C 1.994 179.811 177.584 0.387 0.000 1.186 16 A CA 1.186 53.486 52.037 0.437 0.000 0.616 16 A CB -0.996 18.384 19.000 0.634 0.000 0.823 16 A HN 0.459 nan 8.150 nan 0.000 0.442 17 F N 1.274 121.400 119.950 0.293 0.000 2.091 17 F HA -0.176 4.361 4.527 0.016 0.000 0.299 17 F C 2.473 178.364 175.800 0.151 0.000 1.103 17 F CA 1.379 59.521 58.000 0.237 0.000 1.228 17 F CB -0.480 38.681 39.000 0.267 0.000 0.984 17 F HN 0.241 nan 8.300 nan 0.000 0.477 18 A N 0.032 122.881 122.820 0.047 0.000 1.933 18 A HA -0.010 4.320 4.320 0.017 0.000 0.218 18 A C 2.466 179.902 177.584 -0.245 0.000 1.175 18 A CA 1.582 53.540 52.037 -0.132 0.000 0.628 18 A CB -1.737 17.280 19.000 0.028 0.000 0.814 18 A HN 0.520 nan 8.150 nan 0.000 0.444 19 G N -0.755 108.054 108.800 0.016 0.000 2.403 19 G HA2 -0.101 3.869 3.960 0.017 0.000 0.216 19 G HA3 -0.101 3.869 3.960 0.017 0.000 0.216 19 G C 1.387 176.265 174.900 -0.038 0.000 1.154 19 G CA 0.761 45.904 45.100 0.071 0.000 0.784 19 G HN 0.469 nan 8.290 nan 0.000 0.538 20 E N 1.175 121.362 120.200 -0.021 0.000 2.107 20 E HA -0.046 4.315 4.350 0.017 0.000 0.191 20 E C 2.848 179.333 176.600 -0.191 0.000 0.982 20 E CA 0.806 57.194 56.400 -0.021 0.000 0.809 20 E CB -0.249 29.508 29.700 0.095 0.000 0.756 20 E HN 0.329 nan 8.360 nan 0.000 0.459 21 S N 1.465 116.948 115.700 -0.363 0.000 2.368 21 S HA -0.161 4.319 4.470 0.017 0.000 0.225 21 S C 1.977 176.370 174.600 -0.345 0.000 1.030 21 S CA 1.026 58.977 58.200 -0.416 0.000 0.999 21 S CB -0.132 62.715 63.200 -0.588 0.000 0.844 21 S HN 0.313 nan 8.310 nan 0.000 0.459 22 Q N 0.683 120.273 119.800 -0.350 0.000 2.123 22 Q HA 0.055 4.405 4.340 0.017 0.000 0.199 22 Q C 2.486 178.243 176.000 -0.406 0.000 0.966 22 Q CA 1.182 56.774 55.803 -0.352 0.000 0.845 22 Q CB -0.327 28.198 28.738 -0.356 0.000 0.907 22 Q HN 0.589 nan 8.270 nan 0.000 0.439 23 A N 1.439 124.025 122.820 -0.391 0.000 1.898 23 A HA -0.211 4.119 4.320 0.017 0.000 0.216 23 A C 2.039 179.178 177.584 -0.741 0.000 1.181 23 A CA 1.393 53.047 52.037 -0.638 0.000 0.620 23 A CB -0.521 18.197 19.000 -0.469 0.000 0.819 23 A HN 0.238 nan 8.150 nan 0.000 0.442 24 R N -0.041 120.221 120.500 -0.397 0.000 2.103 24 R HA -0.210 4.141 4.340 0.017 0.000 0.242 24 R C 1.936 177.999 176.300 -0.396 0.000 1.142 24 R CA 2.126 58.067 56.100 -0.264 0.000 0.960 24 R CB -0.448 29.742 30.300 -0.182 0.000 0.858 24 R HN 0.737 nan 8.270 nan 0.000 0.439 25 N N -0.602 117.778 118.700 -0.533 0.000 2.109 25 N HA -0.092 4.658 4.740 0.017 0.000 0.188 25 N C 1.882 176.594 175.510 -1.330 0.000 1.034 25 N CA 0.969 53.522 53.050 -0.828 0.000 0.846 25 N CB 0.042 38.130 38.487 -0.665 0.000 1.010 25 N HN 0.189 nan 8.380 nan 0.000 0.425 26 R N 0.049 119.902 120.500 -1.079 0.000 2.091 26 R HA -0.153 4.197 4.340 0.017 0.000 0.238 26 R C 1.691 177.202 176.300 -1.315 0.000 1.136 26 R CA 1.283 56.632 56.100 -1.252 0.000 0.959 26 R CB -0.461 29.247 30.300 -0.987 0.000 0.856 26 R HN 0.362 nan 8.270 nan 0.000 0.437 27 Y N 0.745 120.619 120.300 -0.711 0.000 2.274 27 Y HA -0.128 4.429 4.550 0.013 0.000 0.290 27 Y C 1.797 177.510 175.900 -0.311 0.000 1.145 27 Y CA 0.636 58.536 58.100 -0.333 0.000 1.203 27 Y CB -0.812 37.687 38.460 0.064 0.000 0.984 27 Y HN 0.169 nan 8.280 nan 0.000 0.533 28 N N -1.371 117.185 118.700 -0.240 0.000 2.270 28 N HA -0.170 4.580 4.740 0.017 0.000 0.181 28 N C 1.326 176.812 175.510 -0.040 0.000 1.016 28 N CA 0.734 53.715 53.050 -0.116 0.000 0.870 28 N CB -0.188 38.216 38.487 -0.137 0.000 0.979 28 N HN 0.146 nan 8.380 nan 0.000 0.431 29 Y N 0.102 120.262 120.300 -0.233 0.000 2.163 29 Y HA -0.075 4.483 4.550 0.013 0.000 0.288 29 Y C 1.849 177.694 175.900 -0.093 0.000 1.136 29 Y CA 0.391 58.378 58.100 -0.187 0.000 1.147 29 Y CB -0.970 37.330 38.460 -0.265 0.000 0.987 29 Y HN 0.038 nan 8.280 nan 0.000 0.509 30 F N 0.003 119.819 119.950 -0.224 0.000 2.161 30 F HA -0.071 4.466 4.527 0.018 0.000 0.300 30 F C 2.589 178.042 175.800 -0.578 0.000 1.089 30 F CA 0.777 58.413 58.000 -0.607 0.000 1.282 30 F CB -1.597 36.615 39.000 -1.313 0.000 1.010 30 F HN 0.058 nan 8.300 nan 0.000 0.485 31 G N -0.183 108.519 108.800 -0.162 0.000 2.440 31 G HA2 -0.183 3.788 3.960 0.017 0.000 0.218 31 G HA3 -0.183 3.788 3.960 0.017 0.000 0.218 31 G C 2.068 177.041 174.900 0.121 0.000 1.154 31 G CA 0.953 46.130 45.100 0.129 0.000 0.767 31 G HN 0.520 nan 8.290 nan 0.000 0.552 32 G N -0.093 108.761 108.800 0.090 0.000 2.394 32 G HA2 -0.146 3.825 3.960 0.017 0.000 0.215 32 G HA3 -0.146 3.825 3.960 0.017 0.000 0.215 32 G C 1.787 176.733 174.900 0.078 0.000 1.165 32 G CA 1.274 46.424 45.100 0.083 0.000 0.784 32 G HN 0.488 nan 8.290 nan 0.000 0.535 33 Q N 0.858 120.707 119.800 0.081 0.000 2.119 33 Q HA 0.167 4.517 4.340 0.017 0.000 0.201 33 Q C 2.600 178.663 176.000 0.105 0.000 0.972 33 Q CA 1.784 57.633 55.803 0.076 0.000 0.847 33 Q CB -0.615 28.169 28.738 0.076 0.000 0.903 33 Q HN 0.347 nan 8.270 nan 0.000 0.433 34 A N 0.142 123.061 122.820 0.165 0.000 1.972 34 A HA -0.187 4.143 4.320 0.017 0.000 0.219 34 A C 2.048 179.741 177.584 0.182 0.000 1.169 34 A CA 1.706 53.909 52.037 0.277 0.000 0.635 34 A CB -0.489 18.750 19.000 0.397 0.000 0.810 34 A HN 0.365 nan 8.150 nan 0.000 0.446 35 K N 0.048 120.521 120.400 0.123 0.000 2.057 35 K HA -0.096 4.235 4.320 0.017 0.000 0.207 35 K C 1.913 178.521 176.600 0.014 0.000 1.049 35 K CA 1.650 57.975 56.287 0.064 0.000 0.931 35 K CB -0.103 32.437 32.500 0.066 0.000 0.714 35 K HN 0.439 nan 8.250 nan 0.000 0.440 36 K N 0.163 120.573 120.400 0.017 0.000 2.288 36 K HA -0.085 4.246 4.320 0.017 0.000 0.201 36 K C 0.954 177.516 176.600 -0.062 0.000 1.048 36 K CA 1.070 57.349 56.287 -0.013 0.000 0.956 36 K CB 0.117 32.618 32.500 0.003 0.000 0.746 36 K HN 0.169 nan 8.250 nan 0.000 0.461 37 D N -0.134 120.216 120.400 -0.084 0.000 2.363 37 D HA 0.001 4.651 4.640 0.017 0.000 0.220 37 D C 0.973 176.923 176.300 -0.583 0.000 0.994 37 D CA 0.736 54.593 54.000 -0.239 0.000 0.890 37 D CB 0.483 41.231 40.800 -0.087 0.000 0.906 37 D HN 0.398 nan 8.370 nan 0.000 0.530 38 G N 0.499 109.061 108.800 -0.396 0.000 2.130 38 G HA2 -0.250 3.720 3.960 0.017 0.000 0.216 38 G HA3 -0.250 3.720 3.960 0.017 0.000 0.216 38 G C -0.118 174.628 174.900 -0.257 0.000 0.999 38 G CA -0.501 44.392 45.100 -0.345 0.000 0.686 38 G HN 0.192 nan 8.290 nan 0.000 0.515 39 F N 0.763 120.803 119.950 0.149 0.000 2.334 39 F HA 0.513 5.049 4.527 0.014 0.000 0.343 39 F C 1.439 177.283 175.800 0.075 0.000 1.136 39 F CA -1.203 56.890 58.000 0.154 0.000 1.237 39 F CB 0.959 40.011 39.000 0.087 0.000 1.525 39 F HN -0.061 nan 8.300 nan 0.000 0.528 40 V N 0.874 120.895 119.914 0.177 0.000 2.358 40 V HA -0.272 3.858 4.120 0.017 0.000 0.246 40 V C 2.480 178.619 176.094 0.075 0.000 1.047 40 V CA 2.044 64.374 62.300 0.050 0.000 1.035 40 V CB -0.303 31.425 31.823 -0.158 0.000 0.658 40 V HN 0.712 nan 8.190 nan 0.000 0.452 41 Q N -0.279 119.584 119.800 0.105 0.000 2.084 41 Q HA -0.188 4.163 4.340 0.017 0.000 0.202 41 Q C 2.266 178.187 176.000 -0.132 0.000 0.978 41 Q CA 1.921 57.748 55.803 0.041 0.000 0.844 41 Q CB -0.124 28.686 28.738 0.119 0.000 0.898 41 Q HN 0.637 nan 8.270 nan 0.000 0.426 42 I N 0.175 120.608 120.570 -0.228 0.000 2.179 42 I HA -0.266 3.914 4.170 0.017 0.000 0.242 42 I C 2.651 178.703 176.117 -0.109 0.000 1.088 42 I CA 1.087 62.114 61.300 -0.456 0.000 1.357 42 I CB -0.486 37.290 38.000 -0.374 0.000 1.051 42 I HN 0.237 nan 8.210 nan 0.000 0.409 43 S N 0.928 116.697 115.700 0.115 0.000 2.372 43 S HA -0.267 4.214 4.470 0.017 0.000 0.227 43 S C 1.646 176.345 174.600 0.163 0.000 1.044 43 S CA 2.256 60.587 58.200 0.219 0.000 1.050 43 S CB -0.321 62.974 63.200 0.158 0.000 0.901 43 S HN 0.392 nan 8.310 nan 0.000 0.447 44 D N 0.307 120.750 120.400 0.072 0.000 2.224 44 D HA 0.067 4.718 4.640 0.017 0.000 0.205 44 D C 1.744 178.054 176.300 0.018 0.000 0.965 44 D CA 0.511 54.544 54.000 0.055 0.000 0.852 44 D CB -0.284 40.544 40.800 0.047 0.000 0.947 44 D HN 0.404 nan 8.370 nan 0.000 0.494 45 I N -0.058 120.467 120.570 -0.076 0.000 2.286 45 I HA -0.197 3.984 4.170 0.017 0.000 0.245 45 I C 1.817 177.878 176.117 -0.093 0.000 1.104 45 I CA 0.602 61.812 61.300 -0.151 0.000 1.397 45 I CB -0.050 37.743 38.000 -0.345 0.000 1.072 45 I HN -0.134 nan 8.210 nan 0.000 0.417 46 F N 0.714 120.666 119.950 0.004 0.000 2.095 46 F HA -0.287 4.246 4.527 0.011 0.000 0.298 46 F C 2.531 178.359 175.800 0.047 0.000 1.104 46 F CA 1.505 59.541 58.000 0.059 0.000 1.232 46 F CB -1.227 37.832 39.000 0.098 0.000 0.987 46 F HN 0.067 nan 8.300 nan 0.000 0.475 47 A N -0.816 122.145 122.820 0.235 0.000 1.930 47 A HA -0.213 4.118 4.320 0.017 0.000 0.217 47 A C 2.234 179.869 177.584 0.086 0.000 1.175 47 A CA 1.704 53.825 52.037 0.141 0.000 0.627 47 A CB -0.834 18.231 19.000 0.108 0.000 0.815 47 A HN 0.454 nan 8.150 nan 0.000 0.443 48 E N -0.577 119.653 120.200 0.051 0.000 2.051 48 E HA -0.160 4.201 4.350 0.017 0.000 0.192 48 E C 1.955 178.549 176.600 -0.011 0.000 0.991 48 E CA 1.683 58.094 56.400 0.018 0.000 0.799 48 E CB -0.146 29.556 29.700 0.003 0.000 0.748 48 E HN 0.557 nan 8.360 nan 0.000 0.449 49 T N 0.888 115.399 114.554 -0.072 0.000 2.746 49 T HA -0.151 4.210 4.350 0.017 0.000 0.267 49 T C 1.890 176.635 174.700 0.076 0.000 1.039 49 T CA 1.282 63.270 62.100 -0.186 0.000 1.142 49 T CB -0.348 68.301 68.868 -0.365 0.000 0.866 49 T HN 0.330 nan 8.240 nan 0.000 0.444 50 A N 2.176 125.116 122.820 0.201 0.000 1.892 50 A HA -0.212 4.118 4.320 0.017 0.000 0.218 50 A C 2.135 179.768 177.584 0.082 0.000 1.188 50 A CA 1.962 54.122 52.037 0.206 0.000 0.631 50 A CB -0.763 18.316 19.000 0.132 0.000 0.822 50 A HN 0.353 nan 8.150 nan 0.000 0.447 51 D N -0.623 119.806 120.400 0.050 0.000 2.144 51 D HA -0.132 4.518 4.640 0.017 0.000 0.199 51 D C 2.214 178.511 176.300 -0.006 0.000 0.984 51 D CA 1.399 55.409 54.000 0.017 0.000 0.834 51 D CB -0.359 40.452 40.800 0.018 0.000 0.955 51 D HN 0.651 nan 8.370 nan 0.000 0.465 52 Q N 0.078 119.871 119.800 -0.012 0.000 2.123 52 Q HA -0.099 4.251 4.340 0.017 0.000 0.199 52 Q C 1.828 177.713 176.000 -0.193 0.000 0.966 52 Q CA 0.676 56.425 55.803 -0.090 0.000 0.845 52 Q CB 0.133 28.881 28.738 0.016 0.000 0.907 52 Q HN 0.174 nan 8.270 nan 0.000 0.439 53 E N 0.777 120.982 120.200 0.007 0.000 2.153 53 E HA -0.185 4.176 4.350 0.017 0.000 0.194 53 E C 1.735 178.361 176.600 0.043 0.000 0.988 53 E CA 0.816 57.275 56.400 0.098 0.000 0.811 53 E CB -0.214 29.593 29.700 0.178 0.000 0.746 53 E HN 0.275 nan 8.360 nan 0.000 0.466 54 R N 0.845 121.346 120.500 0.002 0.000 2.091 54 R HA -0.154 4.197 4.340 0.017 0.000 0.238 54 R C 1.717 178.037 176.300 0.032 0.000 1.136 54 R CA 1.314 57.415 56.100 0.001 0.000 0.959 54 R CB 0.157 30.451 30.300 -0.011 0.000 0.856 54 R HN 0.030 nan 8.270 nan 0.000 0.437 55 E N -0.546 119.649 120.200 -0.009 0.000 2.158 55 E HA -0.124 4.237 4.350 0.017 0.000 0.191 55 E C 1.839 178.507 176.600 0.114 0.000 0.982 55 E CA 1.062 57.473 56.400 0.019 0.000 0.823 55 E CB -0.201 29.482 29.700 -0.029 0.000 0.766 55 E HN 0.659 nan 8.360 nan 0.000 0.468 56 H N 0.494 119.650 119.070 0.142 0.000 2.357 56 H HA 0.031 4.601 4.556 0.023 0.000 0.301 56 H C 2.066 177.527 175.328 0.223 0.000 1.082 56 H CA 0.922 57.070 56.048 0.167 0.000 1.342 56 H CB 0.167 30.049 29.762 0.201 0.000 1.389 56 H HN 0.162 nan 8.280 nan 0.000 0.511 57 A N 1.244 124.272 122.820 0.347 0.000 1.972 57 A HA -0.183 4.148 4.320 0.017 0.000 0.219 57 A C 2.161 180.029 177.584 0.473 0.000 1.169 57 A CA 1.437 53.718 52.037 0.408 0.000 0.635 57 A CB -0.331 18.761 19.000 0.153 0.000 0.810 57 A HN 0.293 nan 8.150 nan 0.000 0.446 58 K N -0.625 119.941 120.400 0.276 0.000 2.057 58 K HA -0.184 4.147 4.320 0.017 0.000 0.206 58 K C 2.312 178.996 176.600 0.140 0.000 1.050 58 K CA 1.503 57.905 56.287 0.192 0.000 0.935 58 K CB -0.131 32.428 32.500 0.099 0.000 0.715 58 K HN 0.305 nan 8.250 nan 0.000 0.439 59 R N 1.150 121.716 120.500 0.110 0.000 2.096 59 R HA -0.051 4.299 4.340 0.017 0.000 0.235 59 R C 2.073 178.325 176.300 -0.081 0.000 1.127 59 R CA 1.271 57.361 56.100 -0.018 0.000 0.968 59 R CB -0.512 29.818 30.300 0.049 0.000 0.861 59 R HN 0.223 nan 8.270 nan 0.000 0.440 60 L N -0.835 120.487 121.223 0.165 0.000 1.988 60 L HA -0.116 4.234 4.340 0.017 0.000 0.207 60 L C 2.209 179.195 176.870 0.192 0.000 1.071 60 L CA 1.527 56.537 54.840 0.283 0.000 0.744 60 L CB -0.650 41.658 42.059 0.416 0.000 0.893 60 L HN 0.166 nan 8.230 nan 0.000 0.433 61 F N 1.107 121.042 119.950 -0.026 0.000 2.154 61 F HA -0.271 4.269 4.527 0.023 0.000 0.301 61 F C 2.400 178.072 175.800 -0.213 0.000 1.087 61 F CA 1.674 59.502 58.000 -0.286 0.000 1.274 61 F CB -0.184 38.537 39.000 -0.466 0.000 1.009 61 F HN -0.092 nan 8.300 nan 0.000 0.485 62 K N -0.938 119.399 120.400 -0.106 0.000 2.515 62 K HA -0.135 4.195 4.320 0.017 0.000 0.196 62 K C 1.591 177.979 176.600 -0.354 0.000 1.038 62 K CA 0.672 56.808 56.287 -0.251 0.000 0.967 62 K CB -0.282 32.057 32.500 -0.269 0.000 0.780 62 K HN 0.259 nan 8.250 nan 0.000 0.483 63 F N 0.920 120.783 119.950 -0.145 0.000 2.335 63 F HA 0.069 4.608 4.527 0.019 0.000 0.296 63 F C 0.969 176.643 175.800 -0.210 0.000 1.091 63 F CA 0.119 58.023 58.000 -0.161 0.000 1.399 63 F CB -0.197 38.704 39.000 -0.164 0.000 1.067 63 F HN -0.155 nan 8.300 nan 0.000 0.520 64 L N 1.415 122.562 121.223 -0.128 0.000 2.461 64 L HA 0.042 4.392 4.340 0.017 0.000 0.272 64 L C 1.167 177.902 176.870 -0.226 0.000 1.197 64 L CA 0.332 55.040 54.840 -0.220 0.000 0.836 64 L CB 0.403 42.224 42.059 -0.397 0.000 1.105 64 L HN 0.275 nan 8.230 nan 0.000 0.477 65 E N 0.535 120.636 120.200 -0.164 0.000 2.715 65 E HA 0.262 4.623 4.350 0.017 0.000 0.224 65 E C 0.389 176.923 176.600 -0.110 0.000 0.962 65 E CA -0.098 56.226 56.400 -0.127 0.000 1.145 65 E CB 0.954 30.609 29.700 -0.075 0.000 1.083 65 E HN 0.721 nan 8.360 nan 0.000 0.506 66 G N 0.383 109.109 108.800 -0.123 0.000 3.247 66 G HA2 0.595 4.565 3.960 0.017 0.000 0.226 66 G HA3 0.595 4.565 3.960 0.017 0.000 0.226 66 G C 0.110 174.966 174.900 -0.074 0.000 1.220 66 G CA -0.150 44.901 45.100 -0.081 0.000 0.875 66 G HN 0.115 nan 8.290 nan 0.000 0.606 67 G N -0.951 107.822 108.800 -0.046 0.000 3.182 67 G HA2 0.444 4.415 3.960 0.017 0.000 0.167 67 G HA3 0.444 4.415 3.960 0.017 0.000 0.167 67 G C -0.892 173.999 174.900 -0.016 0.000 1.537 67 G CA -0.096 44.988 45.100 -0.027 0.000 1.046 67 G HN 0.457 nan 8.290 nan 0.000 0.580 68 D N -0.665 119.734 120.400 -0.001 0.000 2.313 68 D HA 0.576 5.227 4.640 0.017 0.000 0.247 68 D C -0.706 175.601 176.300 0.012 0.000 1.094 68 D CA 0.108 54.115 54.000 0.013 0.000 0.925 68 D CB 1.806 42.617 40.800 0.019 0.000 1.188 68 D HN 0.141 nan 8.370 nan 0.000 0.430 69 L N 1.421 122.659 121.223 0.026 0.000 2.505 69 L HA 0.307 4.657 4.340 0.017 0.000 0.266 69 L C -1.001 175.895 176.870 0.043 0.000 0.954 69 L CA -0.580 54.276 54.840 0.026 0.000 0.852 69 L CB 2.044 44.115 42.059 0.019 0.000 1.282 69 L HN 0.325 nan 8.230 nan 0.000 0.403 70 E N 3.926 124.149 120.200 0.037 0.000 2.283 70 E HA 0.512 4.872 4.350 0.017 0.000 0.278 70 E C -1.104 175.528 176.600 0.053 0.000 1.027 70 E CA -0.237 56.191 56.400 0.046 0.000 0.843 70 E CB 1.056 30.776 29.700 0.035 0.000 1.062 70 E HN 0.617 nan 8.360 nan 0.000 0.401 71 I N 4.309 124.924 120.570 0.076 0.000 2.530 71 I HA 0.297 4.477 4.170 0.017 0.000 0.297 71 I C -1.122 175.043 176.117 0.080 0.000 1.011 71 I CA -1.034 60.321 61.300 0.091 0.000 1.107 71 I CB 1.923 40.016 38.000 0.155 0.000 1.285 71 I HN 0.325 nan 8.210 nan 0.000 0.436 72 V N 5.836 125.779 119.914 0.050 0.000 2.409 72 V HA 0.888 5.019 4.120 0.017 0.000 0.291 72 V C -0.286 175.794 176.094 -0.023 0.000 1.020 72 V CA -0.416 61.897 62.300 0.022 0.000 0.848 72 V CB 1.216 33.042 31.823 0.005 0.000 0.990 72 V HN 0.826 nan 8.190 nan 0.000 0.430 73 A N 3.740 126.500 122.820 -0.100 0.000 2.594 73 A HA 0.904 5.234 4.320 0.017 0.000 0.296 73 A C -0.709 176.512 177.584 -0.604 0.000 1.056 73 A CA -0.085 51.750 52.037 -0.337 0.000 0.693 73 A CB 1.435 20.205 19.000 -0.384 0.000 1.278 73 A HN 1.533 nan 8.150 nan 0.000 0.408 74 A N 1.009 123.454 122.820 -0.624 0.000 2.301 74 A HA 0.892 5.223 4.320 0.017 0.000 0.312 74 A C -0.992 176.162 177.584 -0.716 0.000 1.182 74 A CA -0.186 51.548 52.037 -0.505 0.000 0.826 74 A CB 0.087 18.936 19.000 -0.251 0.000 1.134 74 A HN 0.959 nan 8.150 nan 0.000 0.501 75 F N 1.269 121.212 119.950 -0.012 0.000 2.603 75 F HA 0.557 5.096 4.527 0.020 0.000 0.317 75 F C -1.902 173.887 175.800 -0.019 0.000 1.066 75 F CA -2.103 55.888 58.000 -0.016 0.000 0.941 75 F CB 1.388 40.381 39.000 -0.013 0.000 1.291 75 F HN 0.411 nan 8.300 nan 0.000 0.472 76 P HA 0.241 nan 4.420 nan 0.000 0.271 76 P C -0.730 176.627 177.300 0.096 0.000 1.233 76 P CA -0.139 63.022 63.100 0.101 0.000 0.764 76 P CB 0.986 32.739 31.700 0.088 0.000 0.825 77 A N 2.989 125.854 122.820 0.076 0.000 3.135 77 A HA 0.565 4.896 4.320 0.017 0.000 0.253 77 A C 0.997 178.613 177.584 0.054 0.000 1.638 77 A CA 0.387 52.462 52.037 0.063 0.000 1.295 77 A CB -1.202 17.830 19.000 0.053 0.000 1.106 77 A HN 0.937 nan 8.150 nan 0.000 0.648 78 G N -0.145 108.693 108.800 0.064 0.000 2.337 78 G HA2 0.285 4.256 3.960 0.017 0.000 0.197 78 G HA3 0.285 4.256 3.960 0.017 0.000 0.197 78 G C -0.447 174.519 174.900 0.110 0.000 1.238 78 G CA -0.504 44.639 45.100 0.073 0.000 1.119 78 G HN 1.261 nan 8.290 nan 0.000 0.514 79 I N -0.673 119.963 120.570 0.110 0.000 8.263 79 I HA -0.145 4.036 4.170 0.017 0.000 0.126 79 I C 0.257 176.504 176.117 0.217 0.000 1.853 79 I CA -0.100 61.271 61.300 0.119 0.000 2.038 79 I CB -1.058 36.988 38.000 0.077 0.000 3.798 79 I HN 0.772 nan 8.210 nan 0.000 0.169 80 I N 5.843 126.524 120.570 0.186 0.000 2.312 80 I HA 0.606 4.786 4.170 0.017 0.000 0.290 80 I C 0.785 176.948 176.117 0.078 0.000 1.008 80 I CA -0.054 61.385 61.300 0.232 0.000 1.226 80 I CB 1.440 39.564 38.000 0.206 0.000 1.371 80 I HN 0.759 nan 8.210 nan 0.000 0.468 81 A N 6.262 129.080 122.820 -0.004 0.000 3.540 81 A HA 0.498 4.829 4.320 0.017 0.000 0.180 81 A C -0.573 177.000 177.584 -0.018 0.000 1.231 81 A CA -0.626 51.402 52.037 -0.015 0.000 0.873 81 A CB 0.421 19.401 19.000 -0.033 0.000 1.548 81 A HN 0.688 nan 8.150 nan 0.000 0.570 82 D N -0.776 119.628 120.400 0.007 0.000 2.361 82 D HA 0.085 4.736 4.640 0.017 0.000 0.239 82 D C 0.428 176.754 176.300 0.043 0.000 1.200 82 D CA 0.535 54.565 54.000 0.049 0.000 0.915 82 D CB 0.519 41.368 40.800 0.082 0.000 1.170 82 D HN 0.292 nan 8.370 nan 0.000 0.444 83 T N 0.005 114.638 114.554 0.133 0.000 2.720 83 T HA -0.243 4.118 4.350 0.017 0.000 0.268 83 T C 1.612 176.353 174.700 0.068 0.000 1.037 83 T CA 1.837 64.018 62.100 0.136 0.000 1.144 83 T CB -0.621 68.451 68.868 0.339 0.000 0.864 83 T HN 0.597 nan 8.240 nan 0.000 0.444 84 H N 1.423 120.511 119.070 0.030 0.000 2.319 84 H HA -0.013 4.554 4.556 0.018 0.000 0.297 84 H C 2.227 177.530 175.328 -0.041 0.000 1.097 84 H CA 1.834 57.874 56.048 -0.013 0.000 1.285 84 H CB -0.501 29.262 29.762 0.002 0.000 1.368 84 H HN 0.312 nan 8.280 nan 0.000 0.495 85 A N 0.294 123.087 122.820 -0.046 0.000 1.972 85 A HA -0.191 4.139 4.320 0.017 0.000 0.219 85 A C 2.189 179.628 177.584 -0.242 0.000 1.169 85 A CA 1.622 53.590 52.037 -0.115 0.000 0.635 85 A CB -0.352 18.627 19.000 -0.035 0.000 0.810 85 A HN 0.551 nan 8.150 nan 0.000 0.446 86 N N 0.195 118.698 118.700 -0.329 0.000 2.142 86 N HA -0.061 4.689 4.740 0.017 0.000 0.186 86 N C 1.613 176.863 175.510 -0.432 0.000 1.023 86 N CA 1.191 53.837 53.050 -0.674 0.000 0.852 86 N CB -0.473 37.454 38.487 -0.934 0.000 0.998 86 N HN 0.508 nan 8.380 nan 0.000 0.424 87 L N 0.439 121.534 121.223 -0.215 0.000 2.093 87 L HA -0.071 4.279 4.340 0.017 0.000 0.208 87 L C 1.916 178.659 176.870 -0.211 0.000 1.085 87 L CA 0.640 55.361 54.840 -0.198 0.000 0.755 87 L CB -0.248 41.727 42.059 -0.140 0.000 0.904 87 L HN 0.112 nan 8.230 nan 0.000 0.435 88 I N 0.110 120.529 120.570 -0.252 0.000 2.315 88 I HA -0.192 3.988 4.170 0.017 0.000 0.248 88 I C 2.719 178.785 176.117 -0.084 0.000 1.117 88 I CA 1.462 62.660 61.300 -0.169 0.000 1.404 88 I CB -1.297 36.574 38.000 -0.214 0.000 1.071 88 I HN 0.164 nan 8.210 nan 0.000 0.419 89 A N -0.075 122.682 122.820 -0.105 0.000 2.016 89 A HA -0.078 4.253 4.320 0.017 0.000 0.217 89 A C 2.520 180.142 177.584 0.063 0.000 1.162 89 A CA 1.440 53.466 52.037 -0.020 0.000 0.662 89 A CB -0.418 18.559 19.000 -0.038 0.000 0.812 89 A HN 0.383 nan 8.150 nan 0.000 0.450 90 S N 0.043 115.751 115.700 0.013 0.000 2.387 90 S HA 0.066 4.546 4.470 0.017 0.000 0.226 90 S C 2.307 177.016 174.600 0.183 0.000 1.026 90 S CA 0.896 59.159 58.200 0.105 0.000 0.972 90 S CB -0.359 62.624 63.200 -0.361 0.000 0.814 90 S HN 0.755 nan 8.310 nan 0.000 0.477 91 A N 1.850 124.767 122.820 0.162 0.000 1.908 91 A HA 0.047 4.377 4.320 0.017 0.000 0.218 91 A C 2.346 180.101 177.584 0.286 0.000 1.181 91 A CA 1.753 53.978 52.037 0.314 0.000 0.627 91 A CB -1.094 18.030 19.000 0.207 0.000 0.818 91 A HN 0.507 nan 8.150 nan 0.000 0.445 92 A N -0.492 122.439 122.820 0.185 0.000 1.877 92 A HA 0.108 4.438 4.320 0.017 0.000 0.216 92 A C 2.441 180.168 177.584 0.239 0.000 1.186 92 A CA 2.004 54.143 52.037 0.170 0.000 0.620 92 A CB -1.433 17.619 19.000 0.086 0.000 0.822 92 A HN 0.742 nan 8.150 nan 0.000 0.443 93 G N -0.536 108.411 108.800 0.245 0.000 2.418 93 G HA2 -0.196 3.774 3.960 0.017 0.000 0.217 93 G HA3 -0.196 3.774 3.960 0.017 0.000 0.217 93 G C 1.398 176.499 174.900 0.335 0.000 1.158 93 G CA 0.987 46.249 45.100 0.270 0.000 0.771 93 G HN 0.472 nan 8.290 nan 0.000 0.545 94 E N 0.359 120.809 120.200 0.416 0.000 2.058 94 E HA -0.184 4.177 4.350 0.017 0.000 0.194 94 E C 2.077 178.904 176.600 0.378 0.000 0.997 94 E CA 1.411 58.094 56.400 0.472 0.000 0.801 94 E CB -0.531 29.500 29.700 0.553 0.000 0.746 94 E HN 0.629 nan 8.360 nan 0.000 0.450 95 H N -0.161 119.028 119.070 0.199 0.000 2.319 95 H HA -0.168 4.399 4.556 0.017 0.000 0.299 95 H C 2.187 177.354 175.328 -0.269 0.000 1.092 95 H CA 2.374 58.349 56.048 -0.122 0.000 1.302 95 H CB -0.211 29.541 29.762 -0.017 0.000 1.373 95 H HN 0.257 nan 8.280 nan 0.000 0.497 96 H N 0.011 119.018 119.070 -0.105 0.000 2.389 96 H HA -0.020 4.546 4.556 0.017 0.000 0.299 96 H C 2.054 177.255 175.328 -0.211 0.000 1.081 96 H CA 1.793 57.743 56.048 -0.162 0.000 1.345 96 H CB 0.098 29.837 29.762 -0.039 0.000 1.393 96 H HN 0.542 nan 8.280 nan 0.000 0.520 97 E N -0.615 119.476 120.200 -0.181 0.000 2.077 97 E HA -0.206 4.155 4.350 0.017 0.000 0.193 97 E C 1.711 178.294 176.600 -0.028 0.000 0.989 97 E CA 1.450 57.752 56.400 -0.163 0.000 0.800 97 E CB -0.175 29.621 29.700 0.160 0.000 0.746 97 E HN 0.816 nan 8.360 nan 0.000 0.452 98 Y N -0.445 119.838 120.300 -0.029 0.000 2.503 98 Y HA 0.114 4.675 4.550 0.017 0.000 0.278 98 Y C 2.273 178.091 175.900 -0.136 0.000 1.111 98 Y CA 1.049 59.139 58.100 -0.017 0.000 1.270 98 Y CB -0.659 37.796 38.460 -0.008 0.000 1.063 98 Y HN -0.062 nan 8.280 nan 0.000 0.548 99 T N -2.582 111.571 114.554 -0.669 0.000 2.976 99 T HA 0.101 4.462 4.350 0.017 0.000 0.257 99 T C 1.276 175.776 174.700 -0.333 0.000 1.051 99 T CA 1.172 62.979 62.100 -0.489 0.000 1.141 99 T CB -0.099 68.342 68.868 -0.712 0.000 0.881 99 T HN 0.473 nan 8.240 nan 0.000 0.461 100 E N 0.160 120.093 120.200 -0.444 0.000 2.176 100 E HA 0.313 4.673 4.350 0.017 0.000 0.194 100 E C 2.143 178.410 176.600 -0.554 0.000 0.947 100 E CA 0.131 56.270 56.400 -0.435 0.000 0.960 100 E CB -0.118 29.321 29.700 -0.435 0.000 1.002 100 E HN 0.272 nan 8.360 nan 0.000 0.479 101 M N 0.277 119.378 119.600 -0.831 0.000 2.084 101 M HA -0.223 4.268 4.480 0.017 0.000 0.259 101 M C 1.949 177.542 176.300 -1.177 0.000 1.072 101 M CA 1.789 56.439 55.300 -1.083 0.000 1.107 101 M CB -0.183 31.763 32.600 -1.090 0.000 1.299 101 M HN 0.142 nan 8.290 nan 0.000 0.413 102 Y N -0.450 119.470 120.300 -0.633 0.000 2.224 102 Y HA -0.074 4.486 4.550 0.016 0.000 0.289 102 Y C -0.667 175.047 175.900 -0.310 0.000 1.146 102 Y CA 1.237 59.072 58.100 -0.442 0.000 1.182 102 Y CB -2.243 36.136 38.460 -0.134 0.000 0.983 102 Y HN 0.315 nan 8.280 nan 0.000 0.524 103 P HA -0.186 nan 4.420 nan 0.000 0.214 103 P C 1.828 179.081 177.300 -0.078 0.000 1.163 103 P CA 2.715 65.775 63.100 -0.066 0.000 0.889 103 P CB 0.009 31.659 31.700 -0.084 0.000 0.790 104 S N -1.521 114.082 115.700 -0.163 0.000 2.356 104 S HA -0.141 4.340 4.470 0.017 0.000 0.223 104 S C 1.662 176.278 174.600 0.026 0.000 1.032 104 S CA 1.224 59.370 58.200 -0.091 0.000 1.005 104 S CB -1.092 62.014 63.200 -0.157 0.000 0.867 104 S HN 0.029 nan 8.310 nan 0.000 0.449 105 F N 1.695 121.472 119.950 -0.289 0.000 2.259 105 F HA 0.163 4.700 4.527 0.016 0.000 0.298 105 F C 2.597 178.204 175.800 -0.322 0.000 1.088 105 F CA -0.081 57.648 58.000 -0.452 0.000 1.358 105 F CB -1.471 36.917 39.000 -1.020 0.000 1.040 105 F HN 0.192 nan 8.300 nan 0.000 0.505 106 A N -0.199 122.620 122.820 -0.001 0.000 1.969 106 A HA -0.158 4.172 4.320 0.017 0.000 0.218 106 A C 2.436 180.109 177.584 0.147 0.000 1.169 106 A CA 1.268 53.425 52.037 0.198 0.000 0.635 106 A CB -0.676 18.441 19.000 0.195 0.000 0.810 106 A HN 0.274 nan 8.150 nan 0.000 0.445 107 R N -0.333 120.219 120.500 0.087 0.000 2.062 107 R HA 0.004 4.354 4.340 0.017 0.000 0.229 107 R C 1.897 178.245 176.300 0.079 0.000 1.128 107 R CA 1.448 57.590 56.100 0.069 0.000 0.960 107 R CB -0.320 30.004 30.300 0.040 0.000 0.855 107 R HN 0.544 nan 8.270 nan 0.000 0.432 108 I N 0.726 121.350 120.570 0.089 0.000 2.286 108 I HA -0.240 3.941 4.170 0.017 0.000 0.248 108 I C 2.538 178.735 176.117 0.133 0.000 1.115 108 I CA 1.226 62.580 61.300 0.091 0.000 1.392 108 I CB -0.355 37.692 38.000 0.078 0.000 1.065 108 I HN 0.263 nan 8.210 nan 0.000 0.418 109 A N 0.864 123.798 122.820 0.189 0.000 1.902 109 A HA -0.210 4.121 4.320 0.017 0.000 0.217 109 A C 2.412 180.116 177.584 0.200 0.000 1.181 109 A CA 1.470 53.675 52.037 0.280 0.000 0.623 109 A CB -0.548 18.650 19.000 0.330 0.000 0.818 109 A HN 0.303 nan 8.150 nan 0.000 0.443 110 R N -0.380 120.200 120.500 0.133 0.000 2.080 110 R HA -0.161 4.190 4.340 0.017 0.000 0.236 110 R C 2.104 178.420 176.300 0.026 0.000 1.137 110 R CA 1.716 57.858 56.100 0.069 0.000 0.943 110 R CB -0.444 29.892 30.300 0.061 0.000 0.846 110 R HN 0.683 nan 8.270 nan 0.000 0.431 111 E N 0.346 120.567 120.200 0.034 0.000 2.219 111 E HA -0.206 4.154 4.350 0.017 0.000 0.198 111 E C 1.301 177.886 176.600 -0.025 0.000 0.998 111 E CA 1.124 57.529 56.400 0.009 0.000 0.818 111 E CB 0.033 29.747 29.700 0.023 0.000 0.741 111 E HN 0.458 nan 8.360 nan 0.000 0.477 112 E N -1.009 119.175 120.200 -0.027 0.000 2.481 112 E HA 0.099 4.459 4.350 0.017 0.000 0.198 112 E C 0.787 177.132 176.600 -0.424 0.000 1.027 112 E CA 0.306 56.628 56.400 -0.129 0.000 0.900 112 E CB 1.026 30.764 29.700 0.063 0.000 0.993 112 E HN 0.336 nan 8.360 nan 0.000 0.482 113 G N 1.450 110.059 108.800 -0.317 0.000 2.141 113 G HA2 -0.258 3.713 3.960 0.017 0.000 0.231 113 G HA3 -0.258 3.713 3.960 0.017 0.000 0.231 113 G C -0.254 174.378 174.900 -0.448 0.000 0.984 113 G CA -0.285 44.587 45.100 -0.380 0.000 0.660 113 G HN 0.225 nan 8.290 nan 0.000 0.525 114 Y N 1.028 121.316 120.300 -0.021 0.000 2.850 114 Y HA 0.453 5.014 4.550 0.018 0.000 0.360 114 Y C 1.480 177.356 175.900 -0.039 0.000 1.174 114 Y CA -1.056 57.014 58.100 -0.051 0.000 1.373 114 Y CB 0.471 38.884 38.460 -0.078 0.000 1.487 114 Y HN 0.150 nan 8.280 nan 0.000 0.553 115 E N 1.106 121.344 120.200 0.063 0.000 2.110 115 E HA -0.256 4.104 4.350 0.017 0.000 0.193 115 E C 1.925 178.551 176.600 0.043 0.000 0.988 115 E CA 1.407 57.838 56.400 0.051 0.000 0.804 115 E CB 0.289 30.004 29.700 0.025 0.000 0.745 115 E HN 0.849 nan 8.360 nan 0.000 0.458 116 E N 0.522 120.738 120.200 0.026 0.000 2.150 116 E HA -0.135 4.225 4.350 0.017 0.000 0.193 116 E C 2.039 178.606 176.600 -0.054 0.000 0.985 116 E CA 0.946 57.353 56.400 0.011 0.000 0.814 116 E CB -0.165 29.556 29.700 0.034 0.000 0.752 116 E HN 0.229 nan 8.360 nan 0.000 0.466 117 I N 0.735 121.202 120.570 -0.172 0.000 2.500 117 I HA -0.076 4.105 4.170 0.017 0.000 0.252 117 I C 2.487 178.546 176.117 -0.097 0.000 1.142 117 I CA 0.665 61.737 61.300 -0.379 0.000 1.451 117 I CB -0.258 37.387 38.000 -0.591 0.000 1.093 117 I HN 0.241 nan 8.210 nan 0.000 0.430 118 A N 0.876 123.756 122.820 0.100 0.000 1.930 118 A HA -0.195 4.136 4.320 0.017 0.000 0.217 118 A C 2.326 180.012 177.584 0.170 0.000 1.175 118 A CA 1.388 53.567 52.037 0.238 0.000 0.627 118 A CB -0.415 18.689 19.000 0.173 0.000 0.815 118 A HN 0.215 nan 8.150 nan 0.000 0.443 119 R N -0.610 119.939 120.500 0.082 0.000 2.073 119 R HA -0.081 4.269 4.340 0.017 0.000 0.234 119 R C 2.021 178.351 176.300 0.050 0.000 1.134 119 R CA 1.726 57.862 56.100 0.060 0.000 0.952 119 R CB -0.705 29.620 30.300 0.042 0.000 0.850 119 R HN 0.329 nan 8.270 nan 0.000 0.433 120 V N 0.059 119.985 119.914 0.021 0.000 2.358 120 V HA -0.213 3.917 4.120 0.017 0.000 0.246 120 V C 1.890 177.978 176.094 -0.009 0.000 1.047 120 V CA 1.559 63.858 62.300 -0.002 0.000 1.035 120 V CB -0.548 31.287 31.823 0.020 0.000 0.658 120 V HN 0.174 nan 8.190 nan 0.000 0.452 121 F N 0.984 120.951 119.950 0.029 0.000 2.134 121 F HA -0.146 4.392 4.527 0.017 0.000 0.299 121 F C 2.426 178.167 175.800 -0.100 0.000 1.097 121 F CA 1.217 59.228 58.000 0.017 0.000 1.264 121 F CB -1.180 37.940 39.000 0.200 0.000 1.001 121 F HN 0.113 nan 8.300 nan 0.000 0.479 122 A N -1.101 121.822 122.820 0.172 0.000 1.930 122 A HA -0.125 4.206 4.320 0.017 0.000 0.217 122 A C 2.411 179.980 177.584 -0.024 0.000 1.175 122 A CA 1.849 53.925 52.037 0.064 0.000 0.627 122 A CB -0.981 18.060 19.000 0.067 0.000 0.815 122 A HN 0.303 nan 8.150 nan 0.000 0.443 123 S N -0.310 115.368 115.700 -0.037 0.000 2.402 123 S HA -0.031 4.450 4.470 0.017 0.000 0.229 123 S C 1.721 176.224 174.600 -0.161 0.000 1.021 123 S CA 1.146 59.303 58.200 -0.072 0.000 0.974 123 S CB -0.401 62.777 63.200 -0.037 0.000 0.800 123 S HN 0.537 nan 8.310 nan 0.000 0.484 124 I N 1.604 122.000 120.570 -0.289 0.000 2.394 124 I HA -0.176 4.004 4.170 0.017 0.000 0.251 124 I C 2.532 178.363 176.117 -0.476 0.000 1.136 124 I CA 0.864 61.836 61.300 -0.547 0.000 1.425 124 I CB -0.321 37.195 38.000 -0.807 0.000 1.079 124 I HN 0.261 nan 8.210 nan 0.000 0.425 125 A N 0.178 122.785 122.820 -0.356 0.000 1.972 125 A HA -0.129 4.201 4.320 0.017 0.000 0.219 125 A C 2.396 179.903 177.584 -0.129 0.000 1.169 125 A CA 1.352 53.305 52.037 -0.140 0.000 0.635 125 A CB -0.753 18.251 19.000 0.007 0.000 0.810 125 A HN 0.244 nan 8.150 nan 0.000 0.446 126 V N -0.205 119.621 119.914 -0.147 0.000 2.343 126 V HA -0.263 3.868 4.120 0.017 0.000 0.247 126 V C 3.051 179.047 176.094 -0.163 0.000 1.051 126 V CA 1.967 64.180 62.300 -0.144 0.000 1.036 126 V CB -1.157 30.605 31.823 -0.102 0.000 0.654 126 V HN 0.614 nan 8.190 nan 0.000 0.451 127 A N -0.358 122.362 122.820 -0.167 0.000 1.902 127 A HA -0.179 4.151 4.320 0.017 0.000 0.217 127 A C 2.141 179.494 177.584 -0.386 0.000 1.181 127 A CA 1.557 53.470 52.037 -0.207 0.000 0.623 127 A CB -0.417 18.537 19.000 -0.076 0.000 0.818 127 A HN 0.511 nan 8.150 nan 0.000 0.443 128 E N -0.186 119.881 120.200 -0.223 0.000 2.204 128 E HA -0.191 4.169 4.350 0.017 0.000 0.195 128 E C 1.800 178.348 176.600 -0.088 0.000 0.990 128 E CA 1.273 57.649 56.400 -0.040 0.000 0.821 128 E CB -0.376 29.454 29.700 0.218 0.000 0.750 128 E HN 0.868 nan 8.360 nan 0.000 0.477 129 E N -0.314 119.646 120.200 -0.400 0.000 2.106 129 E HA -0.165 4.195 4.350 0.017 0.000 0.192 129 E C 1.748 178.205 176.600 -0.238 0.000 0.984 129 E CA 0.607 56.586 56.400 -0.703 0.000 0.806 129 E CB -0.134 29.057 29.700 -0.849 0.000 0.750 129 E HN 0.169 nan 8.360 nan 0.000 0.458 130 F N 0.868 120.660 119.950 -0.263 0.000 2.259 130 F HA -0.053 4.483 4.527 0.015 0.000 0.298 130 F C 1.753 177.493 175.800 -0.099 0.000 1.088 130 F CA 1.659 59.559 58.000 -0.166 0.000 1.358 130 F CB -0.340 38.569 39.000 -0.152 0.000 1.040 130 F HN 0.121 nan 8.300 nan 0.000 0.505 131 H N -0.782 118.072 119.070 -0.359 0.000 2.321 131 H HA -0.176 4.392 4.556 0.020 0.000 0.300 131 H C 2.233 177.221 175.328 -0.566 0.000 1.087 131 H CA 1.219 56.923 56.048 -0.574 0.000 1.319 131 H CB -0.174 29.437 29.762 -0.252 0.000 1.379 131 H HN 0.357 nan 8.280 nan 0.000 0.501 132 E N 1.329 121.540 120.200 0.019 0.000 2.077 132 E HA -0.209 4.151 4.350 0.017 0.000 0.193 132 E C 1.855 178.469 176.600 0.023 0.000 0.989 132 E CA 1.101 57.616 56.400 0.192 0.000 0.800 132 E CB 0.169 30.096 29.700 0.378 0.000 0.746 132 E HN 0.171 nan 8.360 nan 0.000 0.452 133 K N 0.689 121.029 120.400 -0.101 0.000 2.097 133 K HA -0.094 4.237 4.320 0.017 0.000 0.206 133 K C 2.175 178.625 176.600 -0.250 0.000 1.049 133 K CA 1.012 57.223 56.287 -0.126 0.000 0.933 133 K CB -0.271 32.180 32.500 -0.082 0.000 0.717 133 K HN 0.038 nan 8.250 nan 0.000 0.442 134 R N -0.697 119.496 120.500 -0.511 0.000 2.081 134 R HA -0.088 4.263 4.340 0.017 0.000 0.235 134 R C 1.795 177.997 176.300 -0.163 0.000 1.131 134 R CA 1.390 57.199 56.100 -0.484 0.000 0.960 134 R CB -0.194 29.643 30.300 -0.771 0.000 0.856 134 R HN 0.125 nan 8.270 nan 0.000 0.436 135 F N 0.824 120.710 119.950 -0.106 0.000 2.234 135 F HA -0.113 4.422 4.527 0.013 0.000 0.299 135 F C 2.142 177.912 175.800 -0.050 0.000 1.087 135 F CA 0.820 58.769 58.000 -0.085 0.000 1.340 135 F CB -0.534 38.400 39.000 -0.110 0.000 1.031 135 F HN 0.016 nan 8.300 nan 0.000 0.500 136 L N -0.578 120.715 121.223 0.117 0.000 2.072 136 L HA -0.169 4.181 4.340 0.017 0.000 0.205 136 L C 2.053 178.912 176.870 -0.017 0.000 1.079 136 L CA 1.090 55.956 54.840 0.043 0.000 0.752 136 L CB -0.595 41.487 42.059 0.038 0.000 0.906 136 L HN 0.012 nan 8.230 nan 0.000 0.436 137 D N -0.073 120.267 120.400 -0.101 0.000 2.144 137 D HA -0.168 4.483 4.640 0.017 0.000 0.199 137 D C 2.065 178.228 176.300 -0.229 0.000 0.984 137 D CA 1.368 55.245 54.000 -0.204 0.000 0.834 137 D CB -0.165 40.423 40.800 -0.352 0.000 0.955 137 D HN 0.170 nan 8.370 nan 0.000 0.465 138 F N 1.386 121.274 119.950 -0.103 0.000 2.186 138 F HA -0.003 4.537 4.527 0.022 0.000 0.299 138 F C 2.477 178.201 175.800 -0.126 0.000 1.090 138 F CA 0.729 58.648 58.000 -0.136 0.000 1.307 138 F CB -0.650 38.249 39.000 -0.168 0.000 1.019 138 F HN -0.092 nan 8.300 nan 0.000 0.489 139 A N -0.003 122.867 122.820 0.083 0.000 1.902 139 A HA -0.219 4.112 4.320 0.017 0.000 0.217 139 A C 2.309 179.978 177.584 0.142 0.000 1.181 139 A CA 1.830 53.893 52.037 0.043 0.000 0.623 139 A CB -0.776 18.155 19.000 -0.116 0.000 0.818 139 A HN 0.334 nan 8.150 nan 0.000 0.443 140 R N 0.029 120.566 120.500 0.063 0.000 2.075 140 R HA -0.127 4.223 4.340 0.017 0.000 0.232 140 R C 1.968 178.273 176.300 0.009 0.000 1.126 140 R CA 1.757 57.882 56.100 0.042 0.000 0.963 140 R CB -0.482 29.817 30.300 -0.001 0.000 0.858 140 R HN 0.734 nan 8.270 nan 0.000 0.435 141 N N 0.085 118.769 118.700 -0.027 0.000 2.061 141 N HA -0.200 4.550 4.740 0.017 0.000 0.193 141 N C 1.854 177.340 175.510 -0.039 0.000 1.030 141 N CA 1.702 54.727 53.050 -0.041 0.000 0.856 141 N CB -0.168 38.279 38.487 -0.067 0.000 1.023 141 N HN 0.222 nan 8.380 nan 0.000 0.424 142 I N 1.344 121.882 120.570 -0.053 0.000 2.099 142 I HA -0.296 3.884 4.170 0.017 0.000 0.239 142 I C 2.547 178.652 176.117 -0.019 0.000 1.066 142 I CA 1.214 62.472 61.300 -0.070 0.000 1.324 142 I CB -0.281 37.666 38.000 -0.089 0.000 1.037 142 I HN 0.142 nan 8.210 nan 0.000 0.401 143 K N 1.048 121.435 120.400 -0.021 0.000 2.103 143 K HA -0.222 4.109 4.320 0.017 0.000 0.207 143 K C 1.732 178.308 176.600 -0.041 0.000 1.048 143 K CA 1.752 57.981 56.287 -0.096 0.000 0.930 143 K CB -0.001 32.436 32.500 -0.104 0.000 0.716 143 K HN 0.401 nan 8.250 nan 0.000 0.444 144 E N -1.221 118.972 120.200 -0.012 0.000 2.478 144 E HA 0.035 4.396 4.350 0.017 0.000 0.194 144 E C 0.591 177.200 176.600 0.015 0.000 1.045 144 E CA 0.375 56.775 56.400 0.000 0.000 0.868 144 E CB 0.398 30.100 29.700 0.004 0.000 0.885 144 E HN 0.554 nan 8.360 nan 0.000 0.505 145 G N 2.127 110.939 108.800 0.021 0.000 2.182 145 G HA2 -0.298 3.673 3.960 0.017 0.000 0.248 145 G HA3 -0.298 3.673 3.960 0.017 0.000 0.248 145 G C 0.657 175.593 174.900 0.060 0.000 1.042 145 G CA 0.207 45.337 45.100 0.050 0.000 0.775 145 G HN 0.084 nan 8.290 nan 0.000 0.501 146 R N -0.655 119.869 120.500 0.040 0.000 2.507 146 R HA 0.505 4.855 4.340 0.017 0.000 0.298 146 R C 2.210 178.547 176.300 0.061 0.000 0.999 146 R CA 0.531 56.670 56.100 0.065 0.000 1.082 146 R CB 0.129 30.454 30.300 0.042 0.000 1.246 146 R HN 0.372 nan 8.270 nan 0.000 0.553 147 V N -0.413 119.480 119.914 -0.037 0.000 2.379 147 V HA -0.101 4.030 4.120 0.017 0.000 0.245 147 V C 0.698 176.645 176.094 -0.244 0.000 1.044 147 V CA 1.552 63.707 62.300 -0.242 0.000 1.036 147 V CB -0.232 31.279 31.823 -0.519 0.000 0.664 147 V HN 0.174 nan 8.190 nan 0.000 0.453 148 F N -0.618 119.427 119.950 0.158 0.000 2.735 148 F HA 0.635 5.171 4.527 0.015 0.000 0.304 148 F C -0.169 175.468 175.800 -0.273 0.000 1.119 148 F CA -0.705 57.221 58.000 -0.124 0.000 1.280 148 F CB 0.822 39.759 39.000 -0.105 0.000 0.994 148 F HN 0.022 nan 8.300 nan 0.000 0.520 149 L N 0.802 122.143 121.223 0.196 0.000 2.705 149 L HA 0.525 4.875 4.340 0.017 0.000 0.260 149 L C -1.293 175.759 176.870 0.303 0.000 0.921 149 L CA -0.531 54.433 54.840 0.207 0.000 0.948 149 L CB 1.014 43.136 42.059 0.106 0.000 1.427 149 L HN -0.178 nan 8.230 nan 0.000 0.432 150 R N 2.649 123.366 120.500 0.361 0.000 2.923 150 R HA 0.509 4.859 4.340 0.017 0.000 0.252 150 R C 0.224 176.617 176.300 0.155 0.000 1.130 150 R CA -0.717 55.521 56.100 0.229 0.000 1.043 150 R CB 0.847 31.267 30.300 0.200 0.000 1.205 150 R HN 0.743 nan 8.270 nan 0.000 0.495 151 E N 0.316 120.574 120.200 0.097 0.000 2.190 151 E HA -0.015 4.346 4.350 0.017 0.000 0.191 151 E C -0.237 176.402 176.600 0.064 0.000 0.978 151 E CA 0.841 57.283 56.400 0.070 0.000 0.839 151 E CB 0.555 30.282 29.700 0.045 0.000 0.787 151 E HN 0.235 nan 8.360 nan 0.000 0.473 152 Q N -0.379 119.458 119.800 0.061 0.000 2.297 152 Q HA 0.534 4.884 4.340 0.017 0.000 0.268 152 Q C -0.875 175.165 176.000 0.067 0.000 1.045 152 Q CA -0.671 55.160 55.803 0.046 0.000 0.861 152 Q CB 1.802 30.550 28.738 0.017 0.000 1.344 152 Q HN 0.108 nan 8.270 nan 0.000 0.452 153 A N 1.440 124.295 122.820 0.058 0.000 2.366 153 A HA 0.569 4.900 4.320 0.017 0.000 0.272 153 A C 0.143 177.744 177.584 0.028 0.000 1.135 153 A CA 0.013 52.098 52.037 0.080 0.000 0.804 153 A CB 0.022 19.058 19.000 0.059 0.000 1.064 153 A HN 0.739 nan 8.150 nan 0.000 0.499 154 T N 0.696 115.263 114.554 0.022 0.000 2.676 154 T HA 0.631 4.991 4.350 0.017 0.000 0.269 154 T C -0.469 174.151 174.700 -0.132 0.000 0.952 154 T CA -0.942 61.078 62.100 -0.133 0.000 1.040 154 T CB 0.915 69.585 68.868 -0.330 0.000 1.352 154 T HN 0.530 nan 8.240 nan 0.000 0.554 155 K N -0.097 120.164 120.400 -0.232 0.000 2.244 155 K HA 0.459 4.790 4.320 0.017 0.000 0.260 155 K C -1.700 174.774 176.600 -0.210 0.000 0.951 155 K CA -0.445 55.781 56.287 -0.102 0.000 0.826 155 K CB 1.570 34.036 32.500 -0.056 0.000 1.108 155 K HN 0.518 nan 8.250 nan 0.000 0.433 156 W N 2.379 123.801 121.300 0.204 0.000 2.529 156 W HA 0.416 5.085 4.660 0.015 0.000 0.321 156 W C 0.117 176.897 176.519 0.434 0.000 1.047 156 W CA -0.707 56.837 57.345 0.332 0.000 1.216 156 W CB 1.391 31.057 29.460 0.344 0.000 1.357 156 W HN 0.270 nan 8.180 nan 0.000 0.489 157 R N 2.839 123.701 120.500 0.604 0.000 2.445 157 R HA 0.510 4.860 4.340 0.017 0.000 0.308 157 R C -0.692 175.726 176.300 0.196 0.000 0.961 157 R CA -0.688 55.643 56.100 0.384 0.000 0.862 157 R CB 1.275 31.703 30.300 0.215 0.000 1.144 157 R HN 0.683 nan 8.270 nan 0.000 0.447 158 C N 5.299 124.473 119.300 -0.210 0.000 2.555 158 C HA 0.227 4.698 4.460 0.017 0.000 0.385 158 C C 1.546 176.426 174.990 -0.184 0.000 1.296 158 C CA -0.363 58.252 59.018 -0.670 0.000 1.757 158 C CB -0.367 26.990 27.740 -0.638 0.000 2.445 158 C HN 0.958 nan 8.230 nan 0.000 0.571 159 R N 3.259 123.709 120.500 -0.082 0.000 2.189 159 R HA -0.079 4.272 4.340 0.017 0.000 0.218 159 R C 2.189 178.488 176.300 -0.002 0.000 1.074 159 R CA 1.184 57.299 56.100 0.025 0.000 0.991 159 R CB -0.209 30.149 30.300 0.096 0.000 0.883 159 R HN 0.808 nan 8.270 nan 0.000 0.457 160 N N 0.520 119.177 118.700 -0.071 0.000 2.207 160 N HA -0.117 4.634 4.740 0.017 0.000 0.182 160 N C 1.479 176.881 175.510 -0.181 0.000 1.020 160 N CA 1.581 54.520 53.050 -0.184 0.000 0.858 160 N CB 0.236 38.422 38.487 -0.502 0.000 0.991 160 N HN 0.358 nan 8.380 nan 0.000 0.427 161 C N -2.636 116.573 119.300 -0.152 0.000 3.491 161 C HA 0.620 5.090 4.460 0.017 0.000 0.298 161 C C 1.331 176.324 174.990 0.003 0.000 1.424 161 C CA 0.284 59.255 59.018 -0.077 0.000 1.772 161 C CB -0.031 27.663 27.740 -0.077 0.000 2.447 161 C HN 0.440 nan 8.230 nan 0.000 0.670 162 G N 0.427 109.235 108.800 0.014 0.000 2.143 162 G HA2 -0.301 3.669 3.960 0.017 0.000 0.249 162 G HA3 -0.301 3.669 3.960 0.017 0.000 0.249 162 G C -0.172 174.798 174.900 0.116 0.000 0.981 162 G CA 0.338 45.473 45.100 0.058 0.000 0.665 162 G HN 1.036 nan 8.290 nan 0.000 0.528 163 Y N 1.061 121.387 120.300 0.043 0.000 2.620 163 Y HA 0.395 4.954 4.550 0.016 0.000 0.330 163 Y C 0.503 176.547 175.900 0.240 0.000 1.186 163 Y CA 0.142 58.322 58.100 0.132 0.000 1.467 163 Y CB 0.741 39.292 38.460 0.153 0.000 1.262 163 Y HN 0.172 nan 8.280 nan 0.000 0.550 164 V N 7.471 127.125 119.914 -0.434 0.000 2.394 164 V HA 0.197 4.327 4.120 0.017 0.000 0.282 164 V C -0.727 175.138 176.094 -0.382 0.000 1.031 164 V CA -0.645 61.535 62.300 -0.200 0.000 0.881 164 V CB 0.983 32.755 31.823 -0.085 0.000 0.982 164 V HN 0.824 nan 8.190 nan 0.000 0.451 165 H N 3.200 122.241 119.070 -0.048 0.000 2.495 165 H HA 0.530 5.097 4.556 0.018 0.000 0.348 165 H C -0.463 174.967 175.328 0.171 0.000 1.113 165 H CA -0.499 55.594 56.048 0.074 0.000 1.195 165 H CB 1.430 31.337 29.762 0.241 0.000 1.521 165 H HN 0.690 nan 8.280 nan 0.000 0.509 166 E N 3.320 123.271 120.200 -0.415 0.000 2.156 166 E HA 0.553 4.913 4.350 0.017 0.000 0.279 166 E C -0.427 175.994 176.600 -0.299 0.000 0.965 166 E CA -0.448 55.822 56.400 -0.217 0.000 0.789 166 E CB 1.784 31.401 29.700 -0.138 0.000 1.098 166 E HN 0.878 nan 8.360 nan 0.000 0.397 167 G N 0.447 109.290 108.800 0.071 0.000 2.322 167 G HA2 0.030 4.000 3.960 0.017 0.000 0.295 167 G HA3 0.030 4.000 3.960 0.017 0.000 0.295 167 G C 0.416 175.535 174.900 0.365 0.000 1.369 167 G CA -0.144 45.055 45.100 0.165 0.000 0.821 167 G HN 0.394 nan 8.290 nan 0.000 0.536 168 T N -2.305 112.416 114.554 0.279 0.000 2.985 168 T HA 0.458 4.819 4.350 0.017 0.000 0.266 168 T C 1.144 176.075 174.700 0.385 0.000 1.076 168 T CA 1.433 63.712 62.100 0.298 0.000 1.135 168 T CB 0.214 69.178 68.868 0.161 0.000 0.890 168 T HN 1.691 nan 8.240 nan 0.000 0.480 169 G N 0.064 108.957 108.800 0.156 0.000 2.660 169 G HA2 0.634 4.605 3.960 0.017 0.000 0.294 169 G HA3 0.634 4.605 3.960 0.017 0.000 0.294 169 G C -0.947 173.472 174.900 -0.801 0.000 1.369 169 G CA -0.673 44.237 45.100 -0.317 0.000 0.912 169 G HN 0.453 nan 8.290 nan 0.000 0.479 170 A N 1.917 123.899 122.820 -1.396 0.000 2.477 170 A HA 0.633 4.963 4.320 0.017 0.000 0.246 170 A C -1.473 175.513 177.584 -0.996 0.000 1.078 170 A CA -0.776 50.448 52.037 -1.356 0.000 0.770 170 A CB -0.132 18.253 19.000 -1.025 0.000 1.011 170 A HN 0.526 nan 8.150 nan 0.000 0.494 171 P HA 0.080 nan 4.420 nan 0.000 0.272 171 P C 0.234 177.257 177.300 -0.462 0.000 1.230 171 P CA -0.155 62.530 63.100 -0.691 0.000 0.788 171 P CB 0.677 31.968 31.700 -0.682 0.000 0.949 172 E N 0.538 120.574 120.200 -0.273 0.000 2.153 172 E HA -0.037 4.324 4.350 0.017 0.000 0.194 172 E C 0.545 177.080 176.600 -0.108 0.000 0.988 172 E CA 1.141 57.431 56.400 -0.183 0.000 0.811 172 E CB -0.120 29.503 29.700 -0.128 0.000 0.746 172 E HN 0.468 nan 8.360 nan 0.000 0.466 173 L N -0.126 121.051 121.223 -0.076 0.000 2.455 173 L HA 0.258 4.609 4.340 0.017 0.000 0.264 173 L C -0.491 176.410 176.870 0.051 0.000 0.968 173 L CA -0.939 53.903 54.840 0.004 0.000 0.827 173 L CB 2.654 44.698 42.059 -0.026 0.000 1.317 173 L HN -0.036 nan 8.230 nan 0.000 0.407 174 C N 5.291 124.703 119.300 0.187 0.000 2.633 174 C HA 0.147 4.617 4.460 0.017 0.000 0.415 174 C C -0.473 174.468 174.990 -0.082 0.000 1.393 174 C CA -0.963 58.166 59.018 0.185 0.000 1.700 174 C CB 0.195 28.042 27.740 0.178 0.000 2.541 174 C HN 0.649 nan 8.230 nan 0.000 0.603 175 P HA -0.041 nan 4.420 nan 0.000 0.223 175 P C 1.086 178.231 177.300 -0.258 0.000 1.151 175 P CA 2.054 64.986 63.100 -0.280 0.000 0.787 175 P CB 0.084 31.589 31.700 -0.324 0.000 0.788 176 A N 0.272 122.893 122.820 -0.332 0.000 1.887 176 A HA -0.065 4.265 4.320 0.017 0.000 0.212 176 A C 2.328 179.868 177.584 -0.074 0.000 1.198 176 A CA 1.531 53.477 52.037 -0.152 0.000 0.628 176 A CB -1.225 17.732 19.000 -0.070 0.000 0.847 176 A HN 0.431 nan 8.150 nan 0.000 0.449 177 C N -3.521 115.741 119.300 -0.063 0.000 3.038 177 C HA 0.673 5.143 4.460 0.017 0.000 0.279 177 C C 1.553 176.601 174.990 0.097 0.000 1.276 177 C CA -0.029 58.979 59.018 -0.018 0.000 1.697 177 C CB -0.519 27.133 27.740 -0.146 0.000 2.032 177 C HN 1.897 nan 8.230 nan 0.000 0.636 178 A N 0.442 123.286 122.820 0.039 0.000 2.832 178 A HA -0.227 4.103 4.320 0.017 0.000 0.280 178 A C -0.134 177.475 177.584 0.042 0.000 1.464 178 A CA 1.536 53.590 52.037 0.027 0.000 0.804 178 A CB -2.949 16.047 19.000 -0.008 0.000 1.020 178 A HN 0.915 nan 8.150 nan 0.000 0.563 179 H N -0.018 118.983 119.070 -0.116 0.000 2.482 179 H HA 0.577 5.143 4.556 0.017 0.000 0.344 179 H C -1.825 173.490 175.328 -0.022 0.000 1.151 179 H CA -1.012 54.941 56.048 -0.157 0.000 1.300 179 H CB 0.578 30.052 29.762 -0.480 0.000 1.494 179 H HN 0.360 nan 8.280 nan 0.000 0.542 180 P HA 0.031 nan 4.420 nan 0.000 0.277 180 P C 0.673 178.088 177.300 0.192 0.000 1.271 180 P CA -0.511 62.657 63.100 0.112 0.000 0.795 180 P CB 1.401 33.120 31.700 0.033 0.000 1.101 181 K N 0.781 121.185 120.400 0.006 0.000 2.127 181 K HA -0.280 4.051 4.320 0.017 0.000 0.212 181 K C 1.898 178.324 176.600 -0.290 0.000 1.050 181 K CA 2.238 58.417 56.287 -0.179 0.000 0.929 181 K CB -0.918 31.286 32.500 -0.493 0.000 0.715 181 K HN 0.451 nan 8.250 nan 0.000 0.457 182 A N 0.955 123.633 122.820 -0.238 0.000 2.054 182 A HA -0.229 4.101 4.320 0.017 0.000 0.223 182 A C 1.670 179.259 177.584 0.009 0.000 1.169 182 A CA 1.831 53.811 52.037 -0.095 0.000 0.655 182 A CB -0.844 18.100 19.000 -0.093 0.000 0.812 182 A HN 0.494 nan 8.150 nan 0.000 0.462 183 H N -2.817 116.329 119.070 0.127 0.000 2.548 183 H HA 0.130 4.694 4.556 0.013 0.000 0.268 183 H C -0.280 175.078 175.328 0.050 0.000 0.975 183 H CA 0.206 56.297 56.048 0.072 0.000 1.195 183 H CB -0.012 29.709 29.762 -0.068 0.000 1.397 183 H HN 0.512 nan 8.280 nan 0.000 0.572 184 F N 1.967 122.115 119.950 0.330 0.000 2.375 184 F HA 0.156 4.697 4.527 0.023 0.000 0.333 184 F C 0.839 176.983 175.800 0.574 0.000 1.104 184 F CA -0.382 57.869 58.000 0.418 0.000 1.149 184 F CB 1.021 40.205 39.000 0.308 0.000 1.190 184 F HN 0.135 nan 8.300 nan 0.000 0.533 185 E N 1.864 122.488 120.200 0.706 0.000 2.433 185 E HA 0.523 4.883 4.350 0.017 0.000 0.273 185 E C -1.582 175.318 176.600 0.501 0.000 0.950 185 E CA -1.040 55.694 56.400 0.556 0.000 0.796 185 E CB 1.714 31.612 29.700 0.330 0.000 1.330 185 E HN 0.429 nan 8.360 nan 0.000 0.455 186 L N 1.636 122.964 121.223 0.175 0.000 2.453 186 L HA 0.118 4.468 4.340 0.017 0.000 0.272 186 L C 0.210 177.057 176.870 -0.037 0.000 1.182 186 L CA -0.725 54.000 54.840 -0.192 0.000 0.858 186 L CB 0.261 42.128 42.059 -0.321 0.000 1.120 186 L HN 0.531 nan 8.230 nan 0.000 0.474 187 L N 3.197 124.379 121.223 -0.068 0.000 2.513 187 L HA 0.339 4.690 4.340 0.017 0.000 0.272 187 L C 0.387 177.230 176.870 -0.046 0.000 1.187 187 L CA 0.624 55.464 54.840 0.000 0.000 0.895 187 L CB 0.530 42.590 42.059 0.002 0.000 1.147 187 L HN 0.559 nan 8.230 nan 0.000 0.483 188 G N 5.933 114.727 108.800 -0.010 0.000 2.495 188 G HA2 0.676 4.646 3.960 0.017 0.000 0.318 188 G HA3 0.676 4.646 3.960 0.017 0.000 0.318 188 G C -1.279 173.529 174.900 -0.154 0.000 1.257 188 G CA -0.511 44.547 45.100 -0.071 0.000 0.962 188 G HN 0.603 nan 8.290 nan 0.000 0.483 189 I N 1.055 121.395 120.570 -0.382 0.000 2.478 189 I HA 0.289 4.470 4.170 0.017 0.000 0.287 189 I C -0.399 175.211 176.117 -0.846 0.000 1.042 189 I CA -0.763 59.959 61.300 -0.964 0.000 1.067 189 I CB 2.136 39.666 38.000 -0.784 0.000 1.233 189 I HN 0.792 nan 8.210 nan 0.000 0.431 190 N N 4.945 123.090 118.700 -0.925 0.000 2.622 190 N HA 0.293 5.044 4.740 0.017 0.000 0.304 190 N C -1.045 174.428 175.510 -0.062 0.000 1.844 190 N CA -0.834 52.016 53.050 -0.334 0.000 0.886 190 N CB 0.518 38.956 38.487 -0.081 0.000 1.366 190 N HN 0.549 nan 8.380 nan 0.000 0.491 191 W N 0.000 121.289 121.300 -0.018 0.000 2.388 191 W HA 0.000 4.670 4.660 0.017 0.000 0.303 191 W CA 0.000 57.335 57.345 -0.016 0.000 1.226 191 W CB 0.000 29.453 29.460 -0.011 0.000 1.126 191 W HN 0.000 nan 8.180 nan 0.000 0.535