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 1xe8_1_B DATA FIRST_RESID 6 DATA SEQUENCE QEAANAAIEP ASFVKVPXPE PPSSLQQLIN DWQLIKHREG GYFKETDRSP DATA SEQUENCE YTXEVEKPVX XXXGNTEXVT RNQSTLIYYL LTPDSPIGKF HKNINRIIHI DATA SEQUENCE LQRGKGQYVL VYPDGQVKSF KVGFDYKNGE VSQWVVPGGV FKASFLLPNE DATA SEQUENCE EFDNGFLISE VVVPGFDFED HTFLKGEDEL KHLVGPEKAA ELAFLAH 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.970 176.000 -0.050 0.000 1.003 6 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 6 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 7 E N 0.507 120.663 120.200 -0.073 0.000 2.442 7 E HA 0.167 4.517 4.350 0.000 0.000 0.195 7 E C 0.465 177.019 176.600 -0.076 0.000 1.030 7 E CA 0.197 56.562 56.400 -0.058 0.000 0.869 7 E CB 0.485 30.157 29.700 -0.047 0.000 0.857 7 E HN 0.434 nan 8.360 nan 0.000 0.505 8 A N 1.279 124.003 122.820 -0.160 0.000 2.511 8 A HA 0.362 4.682 4.320 0.000 0.000 0.242 8 A C 0.293 177.862 177.584 -0.026 0.000 1.069 8 A CA 0.217 52.147 52.037 -0.178 0.000 0.763 8 A CB 0.176 18.846 19.000 -0.549 0.000 1.001 8 A HN 0.239 nan 8.150 nan 0.000 0.498 9 A N 3.350 126.183 122.820 0.022 0.000 2.524 9 A HA 0.299 4.619 4.320 0.000 0.000 0.250 9 A C 0.565 178.207 177.584 0.096 0.000 1.078 9 A CA -0.163 51.905 52.037 0.052 0.000 0.761 9 A CB -0.509 18.520 19.000 0.048 0.000 1.012 9 A HN 0.922 nan 8.150 nan 0.000 0.500 10 N N 1.033 119.785 118.700 0.088 0.000 2.447 10 N HA 0.386 5.126 4.740 0.000 0.000 0.263 10 N C 0.034 175.601 175.510 0.094 0.000 1.226 10 N CA 1.125 54.241 53.050 0.109 0.000 0.906 10 N CB 0.520 39.059 38.487 0.087 0.000 1.060 10 N HN 0.829 nan 8.380 nan 0.000 0.468 11 A N 2.179 125.061 122.820 0.103 0.000 2.322 11 A HA 0.804 5.124 4.320 0.000 0.000 0.327 11 A C -0.641 176.992 177.584 0.082 0.000 1.134 11 A CA -0.766 51.316 52.037 0.075 0.000 0.831 11 A CB 1.050 20.079 19.000 0.048 0.000 1.288 11 A HN 0.708 nan 8.150 nan 0.000 0.472 12 A N 1.628 124.491 122.820 0.073 0.000 2.302 12 A HA 0.527 4.847 4.320 0.000 0.000 0.295 12 A C 0.094 177.747 177.584 0.114 0.000 1.235 12 A CA -0.496 51.589 52.037 0.079 0.000 0.876 12 A CB -0.385 18.646 19.000 0.052 0.000 1.133 12 A HN 0.618 nan 8.150 nan 0.000 0.533 13 I N 2.921 123.575 120.570 0.140 0.000 2.705 13 I HA 0.014 4.184 4.170 0.000 0.000 0.291 13 I C 0.147 176.310 176.117 0.077 0.000 1.146 13 I CA 1.069 62.486 61.300 0.196 0.000 1.383 13 I CB -1.360 36.765 38.000 0.209 0.000 1.454 13 I HN 0.642 nan 8.210 nan 0.000 0.581 14 E N 6.919 127.164 120.200 0.075 0.000 2.731 14 E HA 0.360 4.710 4.350 0.000 0.000 0.248 14 E C -2.266 174.266 176.600 -0.114 0.000 1.084 14 E CA -1.495 54.875 56.400 -0.051 0.000 0.776 14 E CB 1.084 30.777 29.700 -0.010 0.000 1.404 14 E HN 0.371 nan 8.360 nan 0.000 0.395 15 P HA 0.055 nan 4.420 nan 0.000 0.278 15 P C -0.658 176.523 177.300 -0.197 0.000 1.268 15 P CA -0.108 62.749 63.100 -0.403 0.000 0.813 15 P CB 0.540 31.852 31.700 -0.648 0.000 1.180 16 A N -1.118 121.610 122.820 -0.154 0.000 2.524 16 A HA 0.505 4.825 4.320 0.000 0.000 0.286 16 A C 1.372 178.826 177.584 -0.216 0.000 1.203 16 A CA 0.310 52.239 52.037 -0.180 0.000 0.736 16 A CB 0.350 19.250 19.000 -0.167 0.000 1.322 16 A HN 0.469 nan 8.150 nan 0.000 0.424 17 S N -0.229 115.271 115.700 -0.334 0.000 2.368 17 S HA -0.225 4.246 4.470 0.000 0.000 0.226 17 S C 1.609 176.139 174.600 -0.116 0.000 1.044 17 S CA 2.341 60.383 58.200 -0.264 0.000 1.062 17 S CB -1.031 61.961 63.200 -0.345 0.000 0.931 17 S HN 0.658 nan 8.310 nan 0.000 0.440 18 F N 2.429 122.368 119.950 -0.019 0.000 2.027 18 F HA -0.146 4.381 4.527 0.000 0.000 0.297 18 F C 2.779 178.583 175.800 0.006 0.000 1.129 18 F CA 0.630 58.631 58.000 0.001 0.000 1.195 18 F CB -1.730 37.282 39.000 0.020 0.000 0.960 18 F HN 0.061 nan 8.300 nan 0.000 0.485 19 V N 0.187 120.239 119.914 0.231 0.000 2.220 19 V HA -0.363 3.757 4.120 0.000 0.000 0.250 19 V C 2.361 178.496 176.094 0.070 0.000 1.056 19 V CA 2.467 64.847 62.300 0.133 0.000 1.016 19 V CB -0.925 30.920 31.823 0.037 0.000 0.639 19 V HN 0.319 nan 8.190 nan 0.000 0.446 20 K N -0.516 119.864 120.400 -0.033 0.000 2.057 20 K HA -0.014 4.306 4.320 0.000 0.000 0.206 20 K C 0.697 177.296 176.600 -0.001 0.000 1.050 20 K CA 0.974 57.229 56.287 -0.053 0.000 0.935 20 K CB -0.040 32.372 32.500 -0.146 0.000 0.715 20 K HN 0.334 nan 8.250 nan 0.000 0.439 21 V N 4.223 124.143 119.914 0.010 0.000 2.235 21 V HA 0.142 4.262 4.120 0.000 0.000 0.266 21 V C -2.109 174.035 176.094 0.083 0.000 1.055 21 V CA -1.740 60.579 62.300 0.031 0.000 0.844 21 V CB 0.570 32.396 31.823 0.005 0.000 1.097 21 V HN 0.143 nan 8.190 nan 0.000 0.453 25 E N 1.130 121.339 120.200 0.015 0.000 2.359 25 E HA 0.529 4.879 4.350 0.000 0.000 0.266 25 E C -2.732 173.853 176.600 -0.024 0.000 0.920 25 E CA -1.631 54.773 56.400 0.007 0.000 0.788 25 E CB 2.353 32.050 29.700 -0.005 0.000 1.279 25 E HN 0.178 nan 8.360 nan 0.000 0.438 26 P HA 0.282 nan 4.420 nan 0.000 0.279 26 P C -2.495 174.722 177.300 -0.138 0.000 1.252 26 P CA -1.506 61.524 63.100 -0.117 0.000 0.811 26 P CB -0.028 31.567 31.700 -0.176 0.000 1.035 27 P HA -0.052 nan 4.420 nan 0.000 0.268 27 P C 1.311 178.510 177.300 -0.169 0.000 1.204 27 P CA 0.211 63.216 63.100 -0.158 0.000 0.768 27 P CB 0.336 31.925 31.700 -0.184 0.000 0.842 28 S N 3.167 118.789 115.700 -0.130 0.000 2.426 28 S HA -0.327 4.143 4.470 0.000 0.000 0.259 28 S C 2.016 176.518 174.600 -0.162 0.000 1.096 28 S CA 2.489 60.614 58.200 -0.125 0.000 1.219 28 S CB -2.052 61.092 63.200 -0.094 0.000 1.124 28 S HN 0.670 nan 8.310 nan 0.000 0.436 29 S N 2.849 118.444 115.700 -0.175 0.000 2.374 29 S HA -0.076 4.394 4.470 0.000 0.000 0.227 29 S C 1.988 176.412 174.600 -0.292 0.000 1.037 29 S CA 1.594 59.669 58.200 -0.208 0.000 1.024 29 S CB -1.040 62.036 63.200 -0.207 0.000 0.861 29 S HN 0.569 nan 8.310 nan 0.000 0.456 30 L N 0.799 121.813 121.223 -0.348 0.000 2.072 30 L HA -0.060 4.280 4.340 0.000 0.000 0.205 30 L C 3.145 179.787 176.870 -0.380 0.000 1.079 30 L CA 1.590 56.172 54.840 -0.430 0.000 0.752 30 L CB -0.704 41.085 42.059 -0.451 0.000 0.906 30 L HN 0.383 nan 8.230 nan 0.000 0.436 31 Q N 0.531 120.153 119.800 -0.298 0.000 2.135 31 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 31 Q C 2.105 177.971 176.000 -0.225 0.000 0.981 31 Q CA 1.895 57.547 55.803 -0.250 0.000 0.856 31 Q CB -0.215 28.422 28.738 -0.168 0.000 0.902 31 Q HN 0.419 nan 8.270 nan 0.000 0.425 32 Q N -0.870 118.802 119.800 -0.213 0.000 2.079 32 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 32 Q C 2.031 177.887 176.000 -0.240 0.000 0.974 32 Q CA 1.380 57.074 55.803 -0.181 0.000 0.840 32 Q CB -0.169 28.477 28.738 -0.153 0.000 0.898 32 Q HN 0.508 nan 8.270 nan 0.000 0.430 33 L N 0.327 121.334 121.223 -0.359 0.000 2.046 33 L HA -0.159 4.181 4.340 0.000 0.000 0.208 33 L C 2.002 178.575 176.870 -0.495 0.000 1.077 33 L CA 1.455 55.945 54.840 -0.583 0.000 0.747 33 L CB -0.241 41.385 42.059 -0.721 0.000 0.896 33 L HN 0.292 nan 8.230 nan 0.000 0.432 34 I N 0.050 120.387 120.570 -0.387 0.000 2.163 34 I HA -0.330 3.840 4.170 0.000 0.000 0.243 34 I C 2.097 178.140 176.117 -0.124 0.000 1.085 34 I CA 1.403 62.533 61.300 -0.283 0.000 1.347 34 I CB -0.652 37.103 38.000 -0.408 0.000 1.044 34 I HN 0.418 nan 8.210 nan 0.000 0.408 35 N N 0.883 119.513 118.700 -0.116 0.000 2.106 35 N HA -0.169 4.571 4.740 0.000 0.000 0.188 35 N C 1.456 176.969 175.510 0.005 0.000 1.029 35 N CA 1.436 54.461 53.050 -0.042 0.000 0.848 35 N CB -0.552 37.907 38.487 -0.046 0.000 1.007 35 N HN 0.354 nan 8.380 nan 0.000 0.423 36 D N -0.267 120.128 120.400 -0.009 0.000 2.117 36 D HA -0.141 4.499 4.640 0.000 0.000 0.197 36 D C 1.285 177.748 176.300 0.272 0.000 0.987 36 D CA 0.824 54.882 54.000 0.096 0.000 0.829 36 D CB -0.215 40.633 40.800 0.080 0.000 0.961 36 D HN 0.377 nan 8.370 nan 0.000 0.460 37 W N 0.806 122.072 121.300 -0.057 0.000 3.256 37 W HA 0.169 4.829 4.660 0.000 0.000 0.269 37 W C 0.532 177.031 176.519 -0.033 0.000 1.310 37 W CA -0.423 56.890 57.345 -0.052 0.000 1.673 37 W CB -0.983 28.410 29.460 -0.111 0.000 1.115 37 W HN 0.104 nan 8.180 nan 0.000 0.686 38 Q N 0.544 120.447 119.800 0.171 0.000 2.453 38 Q HA -0.210 4.130 4.340 0.000 0.000 0.330 38 Q C -0.912 175.139 176.000 0.084 0.000 1.417 38 Q CA 0.218 56.076 55.803 0.092 0.000 0.902 38 Q CB -1.292 27.484 28.738 0.063 0.000 1.154 38 Q HN 0.205 nan 8.270 nan 0.000 0.395 39 L N 1.978 123.265 121.223 0.107 0.000 2.312 39 L HA 0.513 4.853 4.340 0.000 0.000 0.281 39 L C 0.212 177.193 176.870 0.185 0.000 1.070 39 L CA -0.970 53.949 54.840 0.131 0.000 0.805 39 L CB 0.791 42.958 42.059 0.180 0.000 1.174 39 L HN 0.228 nan 8.230 nan 0.000 0.434 40 I N 2.839 123.461 120.570 0.088 0.000 2.525 40 I HA 0.221 4.391 4.170 0.000 0.000 0.301 40 I C 0.307 176.549 176.117 0.209 0.000 0.992 40 I CA -0.476 60.897 61.300 0.121 0.000 1.162 40 I CB 1.624 39.617 38.000 -0.012 0.000 1.332 40 I HN 0.428 nan 8.210 nan 0.000 0.458 41 K N 4.565 124.969 120.400 0.007 0.000 2.412 41 K HA 0.024 4.344 4.320 0.000 0.000 0.284 41 K C -0.397 176.249 176.600 0.076 0.000 1.046 41 K CA 0.026 56.153 56.287 -0.267 0.000 0.999 41 K CB 0.133 32.391 32.500 -0.404 0.000 0.941 41 K HN 0.610 nan 8.250 nan 0.000 0.474 42 H N 2.831 121.949 119.070 0.081 0.000 2.629 42 H HA 0.056 4.612 4.556 0.000 0.000 0.357 42 H C 1.357 176.619 175.328 -0.110 0.000 1.121 42 H CA 0.186 56.232 56.048 -0.004 0.000 1.406 42 H CB 1.058 30.752 29.762 -0.114 0.000 1.456 42 H HN 0.693 nan 8.280 nan 0.000 0.579 43 R N 1.655 121.852 120.500 -0.506 0.000 2.112 43 R HA -0.178 4.162 4.340 0.000 0.000 0.242 43 R C 0.960 177.202 176.300 -0.098 0.000 1.137 43 R CA 2.120 58.023 56.100 -0.328 0.000 0.944 43 R CB 0.041 30.022 30.300 -0.532 0.000 0.857 43 R HN 0.717 nan 8.270 nan 0.000 0.435 44 E N -0.161 120.133 120.200 0.157 0.000 2.511 44 E HA 0.114 4.464 4.350 0.000 0.000 0.196 44 E C 0.664 177.354 176.600 0.150 0.000 1.066 44 E CA 0.852 57.325 56.400 0.123 0.000 0.871 44 E CB 0.209 29.960 29.700 0.085 0.000 0.863 44 E HN 0.578 nan 8.360 nan 0.000 0.520 45 G N -0.581 108.317 108.800 0.163 0.000 2.587 45 G HA2 0.314 4.274 3.960 0.000 0.000 0.686 45 G HA3 0.314 4.274 3.960 0.000 0.000 0.686 45 G C 0.184 175.200 174.900 0.194 0.000 1.236 45 G CA -0.395 44.778 45.100 0.123 0.000 0.820 45 G HN 0.674 nan 8.290 nan 0.000 0.645 46 G N -0.842 107.992 108.800 0.057 0.000 2.796 46 G HA2 0.341 4.301 3.960 0.000 0.000 0.571 46 G HA3 0.341 4.301 3.960 0.000 0.000 0.571 46 G C -0.572 174.362 174.900 0.057 0.000 1.370 46 G CA 0.329 45.457 45.100 0.046 0.000 0.856 46 G HN 1.922 nan 8.290 nan 0.000 0.538 47 Y N -0.723 119.649 120.300 0.120 0.000 2.562 47 Y HA 0.829 5.379 4.550 0.000 0.000 0.343 47 Y C 0.649 176.835 175.900 0.477 0.000 1.025 47 Y CA -0.416 57.855 58.100 0.286 0.000 1.082 47 Y CB 1.933 40.470 38.460 0.128 0.000 1.264 47 Y HN 1.005 nan 8.280 nan 0.000 0.478 48 F N -0.860 119.324 119.950 0.392 0.000 2.831 48 F HA 0.833 5.360 4.527 0.000 0.000 0.318 48 F C -1.829 174.143 175.800 0.288 0.000 1.174 48 F CA -1.276 56.947 58.000 0.371 0.000 0.918 48 F CB 2.287 41.508 39.000 0.368 0.000 1.364 48 F HN 0.360 nan 8.300 nan 0.000 0.475 49 K N 1.348 121.722 120.400 -0.043 0.000 2.580 49 K HA 0.165 4.485 4.320 0.000 0.000 0.258 49 K C -2.056 174.556 176.600 0.021 0.000 0.936 49 K CA -0.507 55.649 56.287 -0.218 0.000 0.852 49 K CB 2.120 34.628 32.500 0.015 0.000 1.329 49 K HN 0.890 nan 8.250 nan 0.000 0.430 50 E N 2.802 122.988 120.200 -0.024 0.000 2.129 50 E HA 0.112 4.462 4.350 0.000 0.000 0.283 50 E C -0.307 176.276 176.600 -0.028 0.000 1.080 50 E CA -0.018 56.397 56.400 0.025 0.000 0.867 50 E CB 0.892 30.620 29.700 0.047 0.000 1.056 50 E HN 0.615 nan 8.360 nan 0.000 0.404 51 T N 3.182 117.694 114.554 -0.070 0.000 2.976 51 T HA -0.028 4.322 4.350 0.000 0.000 0.257 51 T C -0.055 174.586 174.700 -0.098 0.000 1.051 51 T CA 0.666 62.701 62.100 -0.109 0.000 1.141 51 T CB 0.060 68.790 68.868 -0.230 0.000 0.881 51 T HN 0.571 nan 8.240 nan 0.000 0.461 52 D N 0.219 120.563 120.400 -0.093 0.000 2.936 52 D HA 0.385 5.025 4.640 0.000 0.000 0.238 52 D C -0.951 175.319 176.300 -0.050 0.000 1.248 52 D CA -0.673 53.285 54.000 -0.071 0.000 0.903 52 D CB 1.282 42.032 40.800 -0.083 0.000 1.544 52 D HN -0.119 nan 8.370 nan 0.000 0.543 53 R N 3.710 124.188 120.500 -0.037 0.000 2.407 53 R HA 0.353 4.693 4.340 0.000 0.000 0.298 53 R C -0.756 175.525 176.300 -0.032 0.000 1.166 53 R CA -0.593 55.492 56.100 -0.025 0.000 1.006 53 R CB 1.139 31.431 30.300 -0.014 0.000 1.145 53 R HN 0.473 nan 8.270 nan 0.000 0.538 54 S N 4.178 119.868 115.700 -0.017 0.000 2.715 54 S HA -0.022 4.448 4.470 0.000 0.000 0.318 54 S C -1.554 173.003 174.600 -0.072 0.000 1.242 54 S CA -0.703 57.494 58.200 -0.005 0.000 1.044 54 S CB 0.706 63.941 63.200 0.057 0.000 0.760 54 S HN 0.519 nan 8.310 nan 0.000 0.501 55 P HA 0.089 nan 4.420 nan 0.000 0.227 55 P C -0.669 176.368 177.300 -0.438 0.000 1.161 55 P CA 0.660 63.544 63.100 -0.359 0.000 0.788 55 P CB 0.083 31.457 31.700 -0.542 0.000 0.822 56 Y N 0.293 120.583 120.300 -0.017 0.000 2.299 56 Y HA 0.382 4.932 4.550 0.000 0.000 0.326 56 Y C 1.636 177.526 175.900 -0.017 0.000 1.164 56 Y CA -0.277 57.814 58.100 -0.016 0.000 1.234 56 Y CB 0.189 38.638 38.460 -0.018 0.000 1.219 56 Y HN -0.160 nan 8.280 nan 0.000 0.497 60 V N 1.367 121.275 119.914 -0.010 0.000 2.876 60 V HA 0.369 4.489 4.120 0.000 0.000 0.312 60 V C -0.117 175.969 176.094 -0.013 0.000 1.085 60 V CA -0.875 61.418 62.300 -0.013 0.000 0.945 60 V CB 2.310 34.123 31.823 -0.017 0.000 1.017 60 V HN 0.592 nan 8.190 nan 0.000 0.428 61 E N 3.790 123.983 120.200 -0.012 0.000 2.167 61 E HA 0.386 4.736 4.350 0.000 0.000 0.284 61 E C -0.700 175.891 176.600 -0.014 0.000 1.016 61 E CA -0.476 55.917 56.400 -0.011 0.000 0.817 61 E CB 0.924 30.618 29.700 -0.009 0.000 1.080 61 E HN 0.637 nan 8.360 nan 0.000 0.397 62 K N 6.242 126.634 120.400 -0.013 0.000 2.378 62 K HA 0.485 4.805 4.320 0.000 0.000 0.252 62 K C -2.736 173.857 176.600 -0.012 0.000 0.931 62 K CA -2.128 54.150 56.287 -0.015 0.000 0.794 62 K CB 2.090 34.579 32.500 -0.019 0.000 1.181 62 K HN 0.271 nan 8.250 nan 0.000 0.425 63 P HA 0.171 nan 4.420 nan 0.000 0.274 63 P C -0.688 176.607 177.300 -0.008 0.000 1.256 63 P CA -0.491 62.603 63.100 -0.010 0.000 0.795 63 P CB 1.258 32.952 31.700 -0.011 0.000 1.038 70 N N -1.071 117.626 118.700 -0.005 0.000 4.133 70 N HA 0.207 4.947 4.740 0.000 0.000 0.316 70 N C -0.358 175.149 175.510 -0.005 0.000 2.208 70 N CA 2.136 55.183 53.050 -0.005 0.000 2.916 70 N CB -0.715 37.770 38.487 -0.004 0.000 0.314 70 N HN 1.688 nan 8.380 nan 0.000 0.696 71 T N 0.014 114.564 114.554 -0.005 0.000 2.716 71 T HA 0.900 5.250 4.350 0.000 0.000 0.286 71 T C -0.714 173.982 174.700 -0.006 0.000 1.052 71 T CA 0.051 62.147 62.100 -0.006 0.000 1.024 71 T CB 2.174 71.037 68.868 -0.007 0.000 1.349 71 T HN 0.908 nan 8.240 nan 0.000 0.525 75 T N 5.445 119.993 114.554 -0.011 0.000 2.845 75 T HA 0.690 5.040 4.350 0.000 0.000 0.288 75 T C -0.327 174.364 174.700 -0.015 0.000 0.980 75 T CA -0.638 61.456 62.100 -0.009 0.000 1.071 75 T CB 0.875 69.740 68.868 -0.005 0.000 0.941 75 T HN 0.480 nan 8.240 nan 0.000 0.487 76 R N 2.298 122.790 120.500 -0.014 0.000 2.795 76 R HA 0.385 4.725 4.340 0.000 0.000 0.275 76 R C -0.517 175.777 176.300 -0.010 0.000 0.981 76 R CA -0.983 55.103 56.100 -0.022 0.000 0.917 76 R CB 1.401 31.682 30.300 -0.032 0.000 1.202 76 R HN 0.612 nan 8.270 nan 0.000 0.469 77 N N 0.883 119.576 118.700 -0.012 0.000 2.479 77 N HA -0.003 4.737 4.740 0.000 0.000 0.257 77 N C 1.051 176.565 175.510 0.007 0.000 1.232 77 N CA 0.069 53.117 53.050 -0.002 0.000 0.920 77 N CB 0.789 39.271 38.487 -0.007 0.000 1.105 77 N HN 0.384 nan 8.380 nan 0.000 0.444 78 Q N 0.134 119.952 119.800 0.029 0.000 2.181 78 Q HA -0.101 4.239 4.340 0.000 0.000 0.205 78 Q C -0.082 175.924 176.000 0.010 0.000 0.980 78 Q CA 0.869 56.688 55.803 0.028 0.000 0.862 78 Q CB 0.003 28.775 28.738 0.057 0.000 0.905 78 Q HN 0.738 nan 8.270 nan 0.000 0.429 79 S N -1.111 114.594 115.700 0.008 0.000 2.565 79 S HA 0.388 4.858 4.470 0.000 0.000 0.274 79 S C -0.740 173.854 174.600 -0.010 0.000 1.144 79 S CA -0.827 57.369 58.200 -0.007 0.000 0.849 79 S CB 1.912 65.102 63.200 -0.017 0.000 1.103 79 S HN 0.111 nan 8.310 nan 0.000 0.455 80 T N 0.249 114.793 114.554 -0.017 0.000 2.876 80 T HA 0.757 5.107 4.350 0.000 0.000 0.289 80 T C -0.977 173.685 174.700 -0.063 0.000 1.014 80 T CA -0.778 61.308 62.100 -0.023 0.000 0.986 80 T CB 1.433 70.311 68.868 0.017 0.000 1.021 80 T HN 1.044 nan 8.240 nan 0.000 0.458 81 L N 2.291 123.466 121.223 -0.081 0.000 2.346 81 L HA 0.858 5.198 4.340 0.000 0.000 0.274 81 L C -1.344 175.452 176.870 -0.123 0.000 1.007 81 L CA -1.240 53.524 54.840 -0.127 0.000 0.818 81 L CB 1.248 43.214 42.059 -0.155 0.000 1.284 81 L HN 0.894 nan 8.230 nan 0.000 0.424 82 I N 3.378 123.864 120.570 -0.140 0.000 2.827 82 I HA 0.278 4.448 4.170 0.000 0.000 0.298 82 I C -1.567 174.540 176.117 -0.017 0.000 1.235 82 I CA -0.629 60.645 61.300 -0.044 0.000 1.021 82 I CB 2.515 40.526 38.000 0.018 0.000 1.259 82 I HN 0.538 nan 8.210 nan 0.000 0.427 83 Y N 4.685 125.077 120.300 0.153 0.000 2.353 83 Y HA 0.332 4.882 4.550 0.000 0.000 0.340 83 Y C -0.942 175.167 175.900 0.348 0.000 0.972 83 Y CA -0.562 57.664 58.100 0.210 0.000 1.157 83 Y CB 1.248 39.844 38.460 0.227 0.000 1.157 83 Y HN 0.374 nan 8.280 nan 0.000 0.495 84 Y N 5.611 126.106 120.300 0.325 0.000 2.331 84 Y HA 0.547 5.097 4.550 0.000 0.000 0.334 84 Y C -1.834 174.185 175.900 0.199 0.000 0.960 84 Y CA -1.722 56.523 58.100 0.241 0.000 1.130 84 Y CB 1.289 39.831 38.460 0.135 0.000 1.164 84 Y HN 0.573 nan 8.280 nan 0.000 0.458 85 L N 6.809 127.903 121.223 -0.215 0.000 2.381 85 L HA 0.644 4.984 4.340 0.000 0.000 0.274 85 L C -2.009 174.732 176.870 -0.215 0.000 0.988 85 L CA -0.448 54.301 54.840 -0.151 0.000 0.824 85 L CB 1.460 43.532 42.059 0.022 0.000 1.263 85 L HN 0.624 nan 8.230 nan 0.000 0.410 86 L N 4.332 125.502 121.223 -0.089 0.000 2.317 86 L HA 0.735 5.075 4.340 0.000 0.000 0.281 86 L C -0.089 176.824 176.870 0.072 0.000 1.024 86 L CA -0.496 54.360 54.840 0.026 0.000 0.810 86 L CB 2.000 44.149 42.059 0.149 0.000 1.240 86 L HN 0.782 nan 8.230 nan 0.000 0.427 87 T N -1.518 113.068 114.554 0.053 0.000 2.906 87 T HA 0.428 4.778 4.350 0.000 0.000 0.295 87 T C -2.218 172.433 174.700 -0.082 0.000 1.075 87 T CA -1.892 60.174 62.100 -0.056 0.000 1.005 87 T CB 2.175 70.981 68.868 -0.104 0.000 1.136 87 T HN 0.341 nan 8.240 nan 0.000 0.498 88 P HA -0.097 nan 4.420 nan 0.000 0.226 88 P C 0.556 177.800 177.300 -0.092 0.000 1.146 88 P CA 1.417 64.311 63.100 -0.343 0.000 0.773 88 P CB -0.171 31.018 31.700 -0.851 0.000 0.772 89 D N -2.186 118.193 120.400 -0.035 0.000 2.360 89 D HA 0.045 4.685 4.640 0.000 0.000 0.210 89 D C 0.520 176.874 176.300 0.090 0.000 1.047 89 D CA -0.175 53.848 54.000 0.039 0.000 0.854 89 D CB -0.005 40.821 40.800 0.044 0.000 0.936 89 D HN -0.099 nan 8.370 nan 0.000 0.514 90 S N 0.167 115.932 115.700 0.108 0.000 2.777 90 S HA 0.229 4.699 4.470 0.000 0.000 0.140 90 S C -2.526 172.143 174.600 0.115 0.000 1.233 90 S CA -0.795 57.474 58.200 0.116 0.000 1.157 90 S CB 0.872 64.160 63.200 0.146 0.000 1.600 90 S HN 0.006 nan 8.310 nan 0.000 0.432 91 P HA 0.337 nan 4.420 nan 0.000 0.257 91 P C -0.159 177.243 177.300 0.171 0.000 1.281 91 P CA 0.049 63.233 63.100 0.140 0.000 0.826 91 P CB -0.030 31.770 31.700 0.166 0.000 1.237 92 I N -0.458 120.195 120.570 0.138 0.000 2.533 92 I HA 0.426 4.596 4.170 0.000 0.000 0.290 92 I C 0.317 176.502 176.117 0.114 0.000 1.056 92 I CA -1.062 60.310 61.300 0.120 0.000 1.057 92 I CB 2.498 40.545 38.000 0.078 0.000 1.240 92 I HN -0.212 nan 8.210 nan 0.000 0.423 93 G N 5.679 114.540 108.800 0.102 0.000 2.504 93 G HA2 0.350 4.310 3.960 0.000 0.000 0.326 93 G HA3 0.350 4.310 3.960 0.000 0.000 0.326 93 G C -0.302 174.617 174.900 0.033 0.000 1.073 93 G CA -0.514 44.695 45.100 0.181 0.000 1.030 93 G HN 0.507 nan 8.290 nan 0.000 0.448 94 K N 2.090 122.539 120.400 0.082 0.000 2.401 94 K HA 0.098 4.418 4.320 0.000 0.000 0.278 94 K C 0.012 176.714 176.600 0.170 0.000 1.018 94 K CA -0.199 56.110 56.287 0.036 0.000 0.981 94 K CB 1.067 33.628 32.500 0.102 0.000 0.933 94 K HN 0.456 nan 8.250 nan 0.000 0.477 95 F N 2.963 122.947 119.950 0.057 0.000 2.517 95 F HA -0.213 4.314 4.527 0.000 0.000 0.398 95 F C 0.987 176.899 175.800 0.186 0.000 1.005 95 F CA 0.913 58.919 58.000 0.009 0.000 1.221 95 F CB -0.154 38.755 39.000 -0.151 0.000 0.936 95 F HN 0.694 nan 8.300 nan 0.000 0.557 96 H N 0.667 120.043 119.070 0.509 0.000 3.121 96 H HA 0.489 5.045 4.556 0.000 0.000 0.337 96 H C -1.430 174.206 175.328 0.512 0.000 1.198 96 H CA -1.387 54.961 56.048 0.501 0.000 1.274 96 H CB 0.894 30.848 29.762 0.321 0.000 1.954 96 H HN 0.438 nan 8.280 nan 0.000 0.531 97 K N 1.069 121.730 120.400 0.436 0.000 2.177 97 K HA 0.463 4.783 4.320 0.000 0.000 0.238 97 K C -0.692 175.950 176.600 0.069 0.000 1.015 97 K CA -1.102 55.153 56.287 -0.053 0.000 0.922 97 K CB 0.881 33.056 32.500 -0.542 0.000 1.127 97 K HN 0.700 nan 8.250 nan 0.000 0.469 98 N N 1.582 120.287 118.700 0.009 0.000 2.554 98 N HA 0.067 4.807 4.740 0.000 0.000 0.271 98 N C 0.498 176.016 175.510 0.013 0.000 1.081 98 N CA -0.264 52.838 53.050 0.088 0.000 0.994 98 N CB 0.970 39.579 38.487 0.203 0.000 1.641 98 N HN 0.428 nan 8.380 nan 0.000 0.511 99 I N 1.248 121.819 120.570 0.003 0.000 2.185 99 I HA -0.248 3.922 4.170 0.000 0.000 0.246 99 I C 0.469 176.579 176.117 -0.012 0.000 1.088 99 I CA 1.469 62.757 61.300 -0.020 0.000 1.347 99 I CB -0.692 37.293 38.000 -0.025 0.000 1.041 99 I HN 0.466 nan 8.210 nan 0.000 0.415 100 N N 1.056 119.759 118.700 0.005 0.000 2.472 100 N HA 0.287 5.027 4.740 0.000 0.000 0.289 100 N C -0.105 175.415 175.510 0.017 0.000 1.156 100 N CA -0.608 52.445 53.050 0.005 0.000 0.940 100 N CB 0.714 39.201 38.487 0.000 0.000 1.200 100 N HN 0.174 nan 8.380 nan 0.000 0.511 101 R N 0.157 120.661 120.500 0.006 0.000 2.643 101 R HA 0.486 4.826 4.340 0.000 0.000 0.270 101 R C -0.244 176.050 176.300 -0.011 0.000 1.061 101 R CA 0.022 56.128 56.100 0.010 0.000 1.107 101 R CB 0.225 30.527 30.300 0.004 0.000 0.999 101 R HN 0.479 nan 8.270 nan 0.000 0.460 102 I N 3.005 123.567 120.570 -0.013 0.000 2.466 102 I HA 0.312 4.482 4.170 0.000 0.000 0.289 102 I C -0.195 175.773 176.117 -0.249 0.000 1.026 102 I CA -1.016 60.202 61.300 -0.136 0.000 1.078 102 I CB 1.898 39.813 38.000 -0.142 0.000 1.249 102 I HN 0.503 nan 8.210 nan 0.000 0.429 103 I N 5.502 125.873 120.570 -0.332 0.000 2.395 103 I HA 0.221 4.391 4.170 0.000 0.000 0.289 103 I C -0.536 175.193 176.117 -0.645 0.000 1.023 103 I CA -0.273 60.821 61.300 -0.343 0.000 1.350 103 I CB 0.448 38.310 38.000 -0.230 0.000 1.409 103 I HN 0.500 nan 8.210 nan 0.000 0.507 104 H N 5.803 124.452 119.070 -0.702 0.000 2.495 104 H HA 0.617 5.173 4.556 0.000 0.000 0.348 104 H C -1.066 173.663 175.328 -0.999 0.000 1.113 104 H CA -0.522 54.867 56.048 -1.098 0.000 1.195 104 H CB 1.752 30.156 29.762 -2.264 0.000 1.521 104 H HN 0.345 nan 8.280 nan 0.000 0.509 105 I N 3.066 123.342 120.570 -0.490 0.000 2.439 105 I HA 0.100 4.270 4.170 0.000 0.000 0.285 105 I C -0.918 175.222 176.117 0.038 0.000 1.021 105 I CA -0.587 60.609 61.300 -0.173 0.000 1.091 105 I CB 1.459 39.411 38.000 -0.081 0.000 1.242 105 I HN 0.388 nan 8.210 nan 0.000 0.439 106 L N 6.708 128.090 121.223 0.265 0.000 2.490 106 L HA 0.170 4.510 4.340 0.000 0.000 0.274 106 L C 0.713 177.724 176.870 0.235 0.000 1.201 106 L CA 1.291 56.297 54.840 0.278 0.000 0.869 106 L CB 0.353 42.474 42.059 0.104 0.000 1.123 106 L HN 0.776 nan 8.230 nan 0.000 0.484 107 Q N 3.824 123.763 119.800 0.232 0.000 2.586 107 Q HA 0.363 4.703 4.340 0.000 0.000 0.243 107 Q C -0.243 175.877 176.000 0.199 0.000 0.846 107 Q CA -0.044 55.907 55.803 0.247 0.000 0.959 107 Q CB 1.006 29.845 28.738 0.168 0.000 1.227 107 Q HN 0.653 nan 8.270 nan 0.000 0.611 108 R N -0.850 119.666 120.500 0.027 0.000 2.739 108 R HA 0.552 4.892 4.340 0.000 0.000 0.271 108 R C -0.290 176.056 176.300 0.076 0.000 1.010 108 R CA -0.096 55.896 56.100 -0.179 0.000 0.897 108 R CB 1.872 31.518 30.300 -1.090 0.000 1.236 108 R HN 0.309 nan 8.270 nan 0.000 0.466 109 G N 1.501 110.442 108.800 0.235 0.000 2.598 109 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 109 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 109 G C -0.977 174.148 174.900 0.374 0.000 1.302 109 G CA -0.224 45.146 45.100 0.451 0.000 0.903 109 G HN 0.494 nan 8.290 nan 0.000 0.575 110 K N -0.826 119.710 120.400 0.226 0.000 2.532 110 K HA 0.688 5.008 4.320 0.000 0.000 0.265 110 K C 0.057 176.179 176.600 -0.798 0.000 0.948 110 K CA -0.221 56.000 56.287 -0.111 0.000 0.842 110 K CB 2.161 34.632 32.500 -0.049 0.000 1.392 110 K HN 1.531 nan 8.250 nan 0.000 0.436 111 G N 0.469 108.580 108.800 -1.148 0.000 2.600 111 G HA2 0.411 4.371 3.960 0.000 0.000 0.293 111 G HA3 0.411 4.371 3.960 0.000 0.000 0.293 111 G C -2.031 172.327 174.900 -0.904 0.000 1.408 111 G CA -0.409 43.784 45.100 -1.511 0.000 0.782 111 G HN 0.412 nan 8.290 nan 0.000 0.482 112 Q N -0.911 118.294 119.800 -0.992 0.000 2.359 112 Q HA 0.646 4.986 4.340 0.000 0.000 0.274 112 Q C -1.986 173.450 176.000 -0.939 0.000 1.074 112 Q CA -0.748 54.485 55.803 -0.950 0.000 0.810 112 Q CB 2.421 30.459 28.738 -1.167 0.000 1.342 112 Q HN 0.519 nan 8.270 nan 0.000 0.427 113 Y N 0.790 120.500 120.300 -0.983 0.000 2.487 113 Y HA 0.639 5.189 4.550 0.000 0.000 0.337 113 Y C -0.655 174.915 175.900 -0.550 0.000 1.076 113 Y CA -0.690 56.935 58.100 -0.792 0.000 1.115 113 Y CB 2.265 40.091 38.460 -1.057 0.000 1.235 113 Y HN 0.377 nan 8.280 nan 0.000 0.468 114 V N 5.142 124.958 119.914 -0.164 0.000 2.447 114 V HA 0.404 4.524 4.120 0.000 0.000 0.292 114 V C -0.752 175.483 176.094 0.234 0.000 1.021 114 V CA -0.805 61.521 62.300 0.043 0.000 0.850 114 V CB 1.238 33.087 31.823 0.043 0.000 1.005 114 V HN 0.537 nan 8.190 nan 0.000 0.426 115 L N 5.001 126.403 121.223 0.299 0.000 2.334 115 L HA 0.779 5.119 4.340 0.000 0.000 0.272 115 L C -0.687 176.352 176.870 0.281 0.000 1.020 115 L CA -1.019 53.998 54.840 0.294 0.000 0.812 115 L CB 2.176 44.365 42.059 0.216 0.000 1.264 115 L HN 0.301 nan 8.230 nan 0.000 0.439 116 V N 1.892 121.903 119.914 0.162 0.000 2.445 116 V HA 0.289 4.409 4.120 0.000 0.000 0.283 116 V C -0.851 175.294 176.094 0.086 0.000 1.014 116 V CA -0.577 61.804 62.300 0.135 0.000 0.852 116 V CB 1.003 32.802 31.823 -0.040 0.000 1.021 116 V HN 0.401 nan 8.190 nan 0.000 0.435 117 Y N 6.275 126.633 120.300 0.096 0.000 2.346 117 Y HA 0.247 4.797 4.550 0.000 0.000 0.330 117 Y C -0.691 175.238 175.900 0.047 0.000 1.178 117 Y CA -1.859 56.279 58.100 0.063 0.000 1.331 117 Y CB 0.593 39.088 38.460 0.058 0.000 1.253 117 Y HN 0.417 nan 8.280 nan 0.000 0.529 118 P HA -0.253 nan 4.420 nan 0.000 0.223 118 P C 0.604 177.966 177.300 0.102 0.000 1.140 118 P CA 1.643 64.800 63.100 0.096 0.000 0.783 118 P CB 0.410 32.137 31.700 0.046 0.000 0.759 119 D N -1.144 119.334 120.400 0.129 0.000 2.349 119 D HA 0.075 4.715 4.640 0.000 0.000 0.215 119 D C 1.714 178.065 176.300 0.084 0.000 1.016 119 D CA 0.939 54.990 54.000 0.086 0.000 0.870 119 D CB -0.318 40.520 40.800 0.063 0.000 0.917 119 D HN 0.219 nan 8.370 nan 0.000 0.524 120 G N 0.633 109.499 108.800 0.111 0.000 2.234 120 G HA2 -0.301 3.659 3.960 0.000 0.000 0.235 120 G HA3 -0.301 3.659 3.960 0.000 0.000 0.235 120 G C 0.370 175.337 174.900 0.111 0.000 0.997 120 G CA 0.231 45.387 45.100 0.093 0.000 0.623 120 G HN 0.499 nan 8.290 nan 0.000 0.514 121 Q N 0.619 120.495 119.800 0.126 0.000 2.283 121 Q HA 0.373 4.713 4.340 0.000 0.000 0.301 121 Q C -0.507 175.630 176.000 0.229 0.000 1.063 121 Q CA 0.516 56.392 55.803 0.122 0.000 0.952 121 Q CB 0.561 29.316 28.738 0.027 0.000 1.166 121 Q HN 0.409 nan 8.270 nan 0.000 0.381 122 V N 6.011 126.040 119.914 0.192 0.000 2.357 122 V HA 0.320 4.440 4.120 0.000 0.000 0.281 122 V C -0.349 175.889 176.094 0.239 0.000 1.015 122 V CA -0.645 61.798 62.300 0.239 0.000 0.827 122 V CB 1.400 33.332 31.823 0.182 0.000 1.018 122 V HN 0.720 nan 8.190 nan 0.000 0.432 123 K N 1.883 122.477 120.400 0.325 0.000 2.095 123 K HA 0.777 5.097 4.320 0.000 0.000 0.252 123 K C -0.262 176.521 176.600 0.306 0.000 0.977 123 K CA -0.383 56.084 56.287 0.299 0.000 0.900 123 K CB 1.960 34.663 32.500 0.339 0.000 1.060 123 K HN 0.598 nan 8.250 nan 0.000 0.449 124 S N 2.234 118.095 115.700 0.269 0.000 2.572 124 S HA 0.649 5.119 4.470 0.000 0.000 0.274 124 S C -1.475 173.231 174.600 0.177 0.000 1.150 124 S CA -0.849 57.445 58.200 0.156 0.000 0.944 124 S CB 0.357 63.627 63.200 0.116 0.000 1.071 124 S HN 0.511 nan 8.310 nan 0.000 0.479 125 F N 1.372 121.312 119.950 -0.016 0.000 2.664 125 F HA 0.749 5.276 4.527 0.000 0.000 0.317 125 F C -0.831 174.869 175.800 -0.166 0.000 1.108 125 F CA -1.180 56.770 58.000 -0.083 0.000 0.957 125 F CB 1.069 40.004 39.000 -0.108 0.000 1.365 125 F HN 0.349 nan 8.300 nan 0.000 0.475 126 K N 1.470 121.847 120.400 -0.039 0.000 2.138 126 K HA 0.676 4.996 4.320 0.000 0.000 0.263 126 K C -1.403 175.102 176.600 -0.158 0.000 0.965 126 K CA -1.073 55.102 56.287 -0.187 0.000 0.868 126 K CB 2.534 34.963 32.500 -0.119 0.000 1.083 126 K HN 0.522 nan 8.250 nan 0.000 0.443 127 V N 1.914 121.652 119.914 -0.294 0.000 2.394 127 V HA 0.687 4.807 4.120 0.000 0.000 0.282 127 V C 0.390 176.399 176.094 -0.141 0.000 1.031 127 V CA -0.368 61.773 62.300 -0.265 0.000 0.881 127 V CB 1.113 32.780 31.823 -0.261 0.000 0.982 127 V HN 1.037 nan 8.190 nan 0.000 0.451 128 G N 2.630 111.355 108.800 -0.124 0.000 2.451 128 G HA2 0.427 4.387 3.960 0.000 0.000 0.292 128 G HA3 0.427 4.387 3.960 0.000 0.000 0.292 128 G C -0.780 174.040 174.900 -0.133 0.000 1.427 128 G CA -0.557 44.505 45.100 -0.063 0.000 0.792 128 G HN 0.329 nan 8.290 nan 0.000 0.498 129 F N -0.190 119.840 119.950 0.133 0.000 2.727 129 F HA 0.269 4.796 4.527 0.000 0.000 0.302 129 F C 1.326 177.237 175.800 0.186 0.000 1.097 129 F CA -0.099 57.998 58.000 0.162 0.000 1.330 129 F CB 0.944 40.028 39.000 0.140 0.000 1.084 129 F HN 0.277 nan 8.300 nan 0.000 0.578 130 D N 0.522 121.067 120.400 0.241 0.000 2.558 130 D HA -0.055 4.585 4.640 0.000 0.000 0.221 130 D C 1.032 177.374 176.300 0.069 0.000 1.143 130 D CA -0.149 53.920 54.000 0.116 0.000 1.010 130 D CB -0.072 40.764 40.800 0.060 0.000 1.068 130 D HN 0.458 nan 8.370 nan 0.000 0.511 131 Y N 1.105 121.451 120.300 0.075 0.000 2.497 131 Y HA 0.031 4.581 4.550 0.000 0.000 0.292 131 Y C 1.669 177.591 175.900 0.038 0.000 1.137 131 Y CA 0.368 58.496 58.100 0.047 0.000 1.285 131 Y CB -0.082 38.411 38.460 0.055 0.000 0.991 131 Y HN -0.074 nan 8.280 nan 0.000 0.556 132 K N 1.145 121.188 120.400 -0.594 0.000 2.555 132 K HA 0.001 4.321 4.320 0.000 0.000 0.193 132 K C -0.088 176.425 176.600 -0.145 0.000 1.032 132 K CA 0.432 56.474 56.287 -0.408 0.000 1.004 132 K CB -0.340 31.890 32.500 -0.449 0.000 0.804 132 K HN 0.414 nan 8.250 nan 0.000 0.496 133 N N -0.899 117.755 118.700 -0.078 0.000 2.451 133 N HA 0.128 4.868 4.740 0.000 0.000 0.271 133 N C 0.042 175.559 175.510 0.011 0.000 1.410 133 N CA 0.592 53.628 53.050 -0.025 0.000 0.884 133 N CB 1.371 39.845 38.487 -0.022 0.000 1.332 133 N HN 0.199 nan 8.380 nan 0.000 0.498 134 G N 1.039 109.859 108.800 0.035 0.000 2.189 134 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 134 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 134 G C -0.006 174.927 174.900 0.055 0.000 0.975 134 G CA 0.217 45.347 45.100 0.051 0.000 0.644 134 G HN 0.440 nan 8.290 nan 0.000 0.537 135 E N -0.108 120.125 120.200 0.054 0.000 2.373 135 E HA 0.438 4.788 4.350 0.000 0.000 0.267 135 E C 0.107 176.729 176.600 0.038 0.000 1.032 135 E CA -0.220 56.199 56.400 0.032 0.000 0.889 135 E CB 1.775 31.488 29.700 0.022 0.000 0.984 135 E HN 0.158 nan 8.360 nan 0.000 0.425 136 V N 1.951 121.855 119.914 -0.017 0.000 2.581 136 V HA 0.088 4.208 4.120 0.000 0.000 0.303 136 V C 0.825 176.879 176.094 -0.067 0.000 1.041 136 V CA -0.340 61.941 62.300 -0.031 0.000 0.907 136 V CB 1.782 33.556 31.823 -0.081 0.000 0.994 136 V HN 0.852 nan 8.190 nan 0.000 0.442 137 S N 1.527 117.219 115.700 -0.013 0.000 2.523 137 S HA 0.201 4.671 4.470 0.000 0.000 0.217 137 S C 0.265 175.036 174.600 0.286 0.000 0.996 137 S CA -0.160 58.007 58.200 -0.055 0.000 0.921 137 S CB -0.025 62.993 63.200 -0.303 0.000 0.829 137 S HN 0.928 nan 8.310 nan 0.000 0.495 138 Q N -0.399 119.651 119.800 0.418 0.000 2.327 138 Q HA 0.562 4.902 4.340 0.000 0.000 0.265 138 Q C -2.034 174.248 176.000 0.471 0.000 0.993 138 Q CA -1.190 54.846 55.803 0.389 0.000 0.885 138 Q CB 0.802 29.605 28.738 0.109 0.000 1.379 138 Q HN 0.581 nan 8.270 nan 0.000 0.408 139 W N 0.724 122.014 121.300 -0.018 0.000 3.256 139 W HA 0.717 5.377 4.660 0.000 0.000 0.324 139 W C -2.158 174.397 176.519 0.060 0.000 1.196 139 W CA -1.130 56.179 57.345 -0.059 0.000 1.206 139 W CB 0.998 30.358 29.460 -0.166 0.000 1.385 139 W HN 0.348 nan 8.180 nan 0.000 0.522 140 V N 3.709 123.679 119.914 0.093 0.000 2.370 140 V HA 0.436 4.556 4.120 0.000 0.000 0.283 140 V C -0.291 175.884 176.094 0.136 0.000 1.023 140 V CA -0.961 61.379 62.300 0.066 0.000 0.857 140 V CB 1.231 33.068 31.823 0.024 0.000 0.985 140 V HN 0.506 nan 8.190 nan 0.000 0.443 141 V N 7.893 127.913 119.914 0.175 0.000 2.370 141 V HA 0.330 4.450 4.120 0.000 0.000 0.279 141 V C -2.225 173.924 176.094 0.092 0.000 1.029 141 V CA -2.008 60.389 62.300 0.162 0.000 0.870 141 V CB 1.543 33.492 31.823 0.209 0.000 0.984 141 V HN 0.740 nan 8.190 nan 0.000 0.451 142 P HA 0.131 nan 4.420 nan 0.000 0.265 142 P C 0.525 177.826 177.300 0.003 0.000 1.193 142 P CA 0.296 63.422 63.100 0.044 0.000 0.765 142 P CB 0.490 32.242 31.700 0.086 0.000 0.823 143 G N 1.676 110.477 108.800 0.002 0.000 2.559 143 G HA2 0.310 4.270 3.960 0.000 0.000 0.235 143 G HA3 0.310 4.270 3.960 0.000 0.000 0.235 143 G C 1.060 175.924 174.900 -0.060 0.000 1.266 143 G CA 0.246 45.334 45.100 -0.020 0.000 0.847 143 G HN 0.844 nan 8.290 nan 0.000 0.583 144 G N -0.711 108.019 108.800 -0.116 0.000 2.317 144 G HA2 -0.231 3.729 3.960 0.000 0.000 0.227 144 G HA3 -0.231 3.729 3.960 0.000 0.000 0.227 144 G C 0.452 175.180 174.900 -0.287 0.000 1.042 144 G CA 0.363 45.355 45.100 -0.180 0.000 0.623 144 G HN 1.327 nan 8.290 nan 0.000 0.509 145 V N 1.851 121.617 119.914 -0.247 0.000 2.649 145 V HA 0.563 4.683 4.120 0.000 0.000 0.292 145 V C 0.486 176.434 176.094 -0.244 0.000 1.055 145 V CA -0.369 61.743 62.300 -0.314 0.000 1.023 145 V CB 1.242 32.795 31.823 -0.449 0.000 0.992 145 V HN 0.243 nan 8.190 nan 0.000 0.480 146 F N 4.433 124.319 119.950 -0.106 0.000 2.420 146 F HA 0.421 4.949 4.527 0.000 0.000 0.352 146 F C 0.585 176.444 175.800 0.098 0.000 1.108 146 F CA -0.305 57.680 58.000 -0.025 0.000 1.162 146 F CB 0.953 39.881 39.000 -0.120 0.000 1.118 146 F HN 0.457 nan 8.300 nan 0.000 0.510 147 K N 3.312 123.896 120.400 0.306 0.000 2.324 147 K HA 0.919 5.239 4.320 0.000 0.000 0.253 147 K C -1.723 174.878 176.600 0.001 0.000 0.932 147 K CA -0.902 55.503 56.287 0.197 0.000 0.799 147 K CB 2.212 34.782 32.500 0.115 0.000 1.154 147 K HN 0.574 nan 8.250 nan 0.000 0.425 148 A N 1.409 124.100 122.820 -0.216 0.000 2.454 148 A HA 0.743 5.063 4.320 0.000 0.000 0.302 148 A C -1.066 176.188 177.584 -0.550 0.000 1.079 148 A CA -0.677 51.004 52.037 -0.593 0.000 0.731 148 A CB 1.763 19.815 19.000 -1.579 0.000 1.299 148 A HN 0.937 nan 8.150 nan 0.000 0.413 149 S N -0.018 115.379 115.700 -0.506 0.000 2.564 149 S HA 0.908 5.378 4.470 0.000 0.000 0.274 149 S C -0.794 173.661 174.600 -0.241 0.000 1.124 149 S CA -0.616 57.160 58.200 -0.705 0.000 0.869 149 S CB 1.253 63.751 63.200 -1.170 0.000 1.105 149 S HN 1.801 nan 8.310 nan 0.000 0.472 150 F N 0.549 120.338 119.950 -0.268 0.000 2.631 150 F HA 0.693 5.220 4.527 0.000 0.000 0.308 150 F C -0.879 174.860 175.800 -0.102 0.000 1.097 150 F CA -1.562 56.374 58.000 -0.106 0.000 0.952 150 F CB 0.911 39.890 39.000 -0.036 0.000 1.307 150 F HN 0.671 nan 8.300 nan 0.000 0.450 151 L N 3.709 125.065 121.223 0.222 0.000 2.483 151 L HA 0.392 4.732 4.340 0.000 0.000 0.276 151 L C -1.099 175.853 176.870 0.138 0.000 1.213 151 L CA 0.085 54.983 54.840 0.098 0.000 0.843 151 L CB 1.018 43.167 42.059 0.150 0.000 1.107 151 L HN 0.788 nan 8.230 nan 0.000 0.487 152 L N 6.592 127.798 121.223 -0.027 0.000 2.376 152 L HA 0.400 4.740 4.340 0.000 0.000 0.275 152 L C -2.087 174.846 176.870 0.105 0.000 0.987 152 L CA -1.830 53.034 54.840 0.041 0.000 0.828 152 L CB 2.265 44.255 42.059 -0.115 0.000 1.249 152 L HN 0.527 nan 8.230 nan 0.000 0.409 153 P HA -0.034 nan 4.420 nan 0.000 0.263 153 P C -1.305 176.082 177.300 0.146 0.000 1.175 153 P CA 0.359 63.621 63.100 0.270 0.000 0.761 153 P CB 0.428 32.298 31.700 0.284 0.000 0.794 154 N N 1.263 120.045 118.700 0.136 0.000 2.859 154 N HA 0.058 4.798 4.740 0.000 0.000 0.250 154 N C -0.021 175.553 175.510 0.106 0.000 1.341 154 N CA -0.659 52.460 53.050 0.114 0.000 0.881 154 N CB 1.600 40.163 38.487 0.128 0.000 1.516 154 N HN 0.406 nan 8.380 nan 0.000 0.503 155 E N 0.597 120.856 120.200 0.099 0.000 2.201 155 E HA -0.099 4.251 4.350 0.000 0.000 0.193 155 E C 1.176 177.837 176.600 0.101 0.000 0.957 155 E CA 0.321 56.770 56.400 0.081 0.000 0.858 155 E CB 0.084 29.822 29.700 0.064 0.000 0.816 155 E HN 0.738 nan 8.360 nan 0.000 0.475 156 E N -0.214 120.065 120.200 0.131 0.000 2.108 156 E HA -0.232 4.118 4.350 0.000 0.000 0.203 156 E C 0.682 177.432 176.600 0.250 0.000 1.022 156 E CA 1.254 57.751 56.400 0.161 0.000 0.823 156 E CB -0.184 29.618 29.700 0.170 0.000 0.744 156 E HN 0.229 nan 8.360 nan 0.000 0.456 157 F N 1.501 121.481 119.950 0.051 0.000 2.879 157 F HA 0.232 4.759 4.527 0.000 0.000 0.354 157 F C -0.640 175.156 175.800 -0.006 0.000 1.291 157 F CA -0.631 57.386 58.000 0.028 0.000 1.238 157 F CB -0.156 38.885 39.000 0.068 0.000 1.005 157 F HN -0.031 nan 8.300 nan 0.000 0.508 158 D N 2.259 122.621 120.400 -0.063 0.000 2.720 158 D HA -0.310 4.330 4.640 0.000 0.000 0.229 158 D C 0.106 176.279 176.300 -0.211 0.000 1.198 158 D CA 1.313 55.217 54.000 -0.159 0.000 0.639 158 D CB -0.967 39.685 40.800 -0.247 0.000 1.003 158 D HN 0.553 nan 8.370 nan 0.000 0.411 159 N N -1.554 117.089 118.700 -0.094 0.000 2.735 159 N HA -0.151 4.589 4.740 0.000 0.000 0.248 159 N C 0.296 175.712 175.510 -0.158 0.000 1.083 159 N CA 1.401 54.380 53.050 -0.119 0.000 0.703 159 N CB -1.330 36.983 38.487 -0.289 0.000 1.005 159 N HN 0.579 nan 8.380 nan 0.000 0.550 160 G N -0.879 107.869 108.800 -0.088 0.000 2.568 160 G HA2 0.724 4.684 3.960 0.000 0.000 0.313 160 G HA3 0.724 4.684 3.960 0.000 0.000 0.313 160 G C -1.405 173.793 174.900 0.496 0.000 1.227 160 G CA -0.520 44.567 45.100 -0.021 0.000 0.979 160 G HN 0.115 nan 8.290 nan 0.000 0.486 161 F N 1.286 121.407 119.950 0.283 0.000 2.831 161 F HA 0.502 5.029 4.527 0.000 0.000 0.346 161 F C -1.411 174.535 175.800 0.242 0.000 1.224 161 F CA -1.564 56.589 58.000 0.255 0.000 1.048 161 F CB 1.345 40.423 39.000 0.131 0.000 1.339 161 F HN 0.342 nan 8.300 nan 0.000 0.514 162 L N 8.425 129.669 121.223 0.034 0.000 2.333 162 L HA 0.699 5.039 4.340 0.000 0.000 0.280 162 L C -0.955 175.857 176.870 -0.098 0.000 1.004 162 L CA -0.582 54.227 54.840 -0.051 0.000 0.820 162 L CB 1.552 43.618 42.059 0.011 0.000 1.247 162 L HN 0.766 nan 8.230 nan 0.000 0.416 163 I N 0.512 121.068 120.570 -0.022 0.000 3.239 163 I HA 0.651 4.821 4.170 0.000 0.000 0.314 163 I C -0.762 175.456 176.117 0.169 0.000 1.126 163 I CA -0.695 60.647 61.300 0.069 0.000 0.973 163 I CB 2.469 40.517 38.000 0.079 0.000 1.252 163 I HN 0.378 nan 8.210 nan 0.000 0.463 164 S N 0.522 116.255 115.700 0.055 0.000 2.513 164 S HA 0.518 4.988 4.470 0.000 0.000 0.299 164 S C -1.065 173.446 174.600 -0.149 0.000 1.087 164 S CA -0.629 57.550 58.200 -0.036 0.000 1.012 164 S CB 1.672 64.806 63.200 -0.110 0.000 1.044 164 S HN 0.619 nan 8.310 nan 0.000 0.485 165 E N 1.418 121.509 120.200 -0.181 0.000 2.224 165 E HA 0.518 4.869 4.350 0.000 0.000 0.265 165 E C -1.428 175.014 176.600 -0.263 0.000 0.878 165 E CA -0.657 55.548 56.400 -0.324 0.000 0.759 165 E CB 2.084 31.592 29.700 -0.319 0.000 1.164 165 E HN 0.260 nan 8.360 nan 0.000 0.414 166 V N 3.322 123.066 119.914 -0.283 0.000 2.448 166 V HA 0.355 4.475 4.120 0.000 0.000 0.295 166 V C -0.370 175.626 176.094 -0.164 0.000 1.025 166 V CA -0.788 61.399 62.300 -0.188 0.000 0.859 166 V CB 1.717 33.446 31.823 -0.158 0.000 0.988 166 V HN 0.407 nan 8.190 nan 0.000 0.431 167 V N 5.269 125.124 119.914 -0.097 0.000 2.448 167 V HA 0.690 4.810 4.120 0.000 0.000 0.295 167 V C -0.419 175.658 176.094 -0.028 0.000 1.025 167 V CA -0.701 61.571 62.300 -0.047 0.000 0.859 167 V CB 1.879 33.717 31.823 0.024 0.000 0.988 167 V HN 0.668 nan 8.190 nan 0.000 0.431 168 V N 6.525 126.422 119.914 -0.029 0.000 2.567 168 V HA 0.639 4.759 4.120 0.000 0.000 0.298 168 V C -2.582 173.500 176.094 -0.020 0.000 1.047 168 V CA -1.738 60.548 62.300 -0.023 0.000 0.880 168 V CB 2.213 34.018 31.823 -0.030 0.000 1.009 168 V HN 0.825 nan 8.190 nan 0.000 0.429 169 P HA 0.259 nan 4.420 nan 0.000 0.269 169 P C 0.430 177.722 177.300 -0.015 0.000 1.211 169 P CA 0.485 63.574 63.100 -0.018 0.000 0.781 169 P CB 0.360 32.044 31.700 -0.026 0.000 0.877 170 G N 1.043 109.836 108.800 -0.011 0.000 2.414 170 G HA2 0.092 4.052 3.960 0.000 0.000 0.236 170 G HA3 0.092 4.052 3.960 0.000 0.000 0.236 170 G C -0.448 174.454 174.900 0.002 0.000 1.293 170 G CA -0.428 44.676 45.100 0.007 0.000 0.869 170 G HN 0.447 nan 8.290 nan 0.000 0.556 171 F N 2.038 121.924 119.950 -0.108 0.000 2.623 171 F HA 0.157 4.684 4.527 0.000 0.000 0.383 171 F C 0.459 176.133 175.800 -0.210 0.000 1.077 171 F CA 0.422 58.330 58.000 -0.153 0.000 1.268 171 F CB 0.672 39.556 39.000 -0.194 0.000 1.053 171 F HN 0.413 nan 8.300 nan 0.000 0.571 172 D N 5.158 124.834 120.400 -1.206 0.000 2.819 172 D HA 0.116 4.756 4.640 0.000 0.000 0.232 172 D C 0.443 175.983 176.300 -1.267 0.000 1.160 172 D CA -0.482 52.955 54.000 -0.940 0.000 0.858 172 D CB 1.141 41.705 40.800 -0.393 0.000 1.610 172 D HN 0.460 nan 8.370 nan 0.000 0.481 173 F N 1.317 120.932 119.950 -0.559 0.000 2.333 173 F HA -0.078 4.449 4.527 0.000 0.000 0.300 173 F C 2.204 177.933 175.800 -0.119 0.000 1.083 173 F CA 0.809 58.655 58.000 -0.258 0.000 1.395 173 F CB 0.129 39.118 39.000 -0.017 0.000 1.056 173 F HN 0.415 nan 8.300 nan 0.000 0.529 174 E N 0.056 120.256 120.200 0.001 0.000 2.204 174 E HA -0.171 4.179 4.350 0.000 0.000 0.194 174 E C 1.142 177.737 176.600 -0.008 0.000 0.989 174 E CA 1.106 57.519 56.400 0.022 0.000 0.824 174 E CB -0.231 29.465 29.700 -0.007 0.000 0.756 174 E HN 0.435 nan 8.360 nan 0.000 0.477 175 D N -0.231 120.100 120.400 -0.115 0.000 2.363 175 D HA -0.040 4.600 4.640 0.000 0.000 0.220 175 D C 0.341 176.683 176.300 0.070 0.000 0.994 175 D CA 0.797 54.751 54.000 -0.077 0.000 0.890 175 D CB -0.127 40.565 40.800 -0.180 0.000 0.906 175 D HN 0.182 nan 8.370 nan 0.000 0.530 176 H N -0.217 118.879 119.070 0.043 0.000 2.499 176 H HA 0.533 5.089 4.556 0.000 0.000 0.340 176 H C -0.470 175.024 175.328 0.277 0.000 1.148 176 H CA -0.323 55.867 56.048 0.237 0.000 1.215 176 H CB 1.233 31.233 29.762 0.395 0.000 1.529 176 H HN -0.116 nan 8.280 nan 0.000 0.510 177 T N 1.830 116.269 114.554 -0.192 0.000 2.886 177 T HA 0.418 4.768 4.350 0.000 0.000 0.330 177 T C -1.403 173.388 174.700 0.151 0.000 1.488 177 T CA -0.989 61.155 62.100 0.073 0.000 1.054 177 T CB 0.540 69.455 68.868 0.078 0.000 1.348 177 T HN 0.548 nan 8.240 nan 0.000 0.489 178 F N 2.570 122.560 119.950 0.068 0.000 2.671 178 F HA 0.640 5.167 4.527 0.000 0.000 0.332 178 F C -0.135 175.700 175.800 0.058 0.000 1.189 178 F CA -1.771 56.314 58.000 0.141 0.000 0.988 178 F CB 1.028 40.127 39.000 0.165 0.000 1.258 178 F HN 0.633 nan 8.300 nan 0.000 0.471 179 L N 1.244 122.374 121.223 -0.155 0.000 2.543 179 L HA 0.287 4.627 4.340 0.000 0.000 0.285 179 L C -0.640 176.100 176.870 -0.217 0.000 1.236 179 L CA 0.029 54.672 54.840 -0.329 0.000 0.871 179 L CB -0.080 41.534 42.059 -0.743 0.000 1.121 179 L HN 0.822 nan 8.230 nan 0.000 0.501 180 K N 2.574 122.854 120.400 -0.201 0.000 2.110 180 K HA 0.612 4.932 4.320 0.000 0.000 0.263 180 K C 0.757 177.333 176.600 -0.040 0.000 0.975 180 K CA -0.159 56.053 56.287 -0.126 0.000 0.895 180 K CB 1.137 33.546 32.500 -0.151 0.000 1.060 180 K HN 1.036 nan 8.250 nan 0.000 0.448 181 G N 1.517 110.340 108.800 0.039 0.000 2.586 181 G HA2 -0.366 3.594 3.960 0.000 0.000 0.308 181 G HA3 -0.366 3.594 3.960 0.000 0.000 0.308 181 G C 0.513 175.456 174.900 0.072 0.000 1.317 181 G CA 0.686 45.874 45.100 0.146 0.000 0.922 181 G HN 0.846 nan 8.290 nan 0.000 0.551 182 E N -0.907 119.330 120.200 0.061 0.000 2.460 182 E HA 0.048 4.398 4.350 0.000 0.000 0.200 182 E C 1.667 178.258 176.600 -0.015 0.000 1.011 182 E CA 0.507 56.917 56.400 0.017 0.000 0.912 182 E CB 0.004 29.720 29.700 0.027 0.000 0.953 182 E HN 0.506 nan 8.360 nan 0.000 0.494 183 D N 1.334 121.734 120.400 0.001 0.000 2.106 183 D HA -0.240 4.400 4.640 0.000 0.000 0.191 183 D C 1.626 177.933 176.300 0.012 0.000 0.997 183 D CA 1.319 55.320 54.000 0.002 0.000 0.834 183 D CB -0.016 40.806 40.800 0.036 0.000 0.956 183 D HN 0.350 nan 8.370 nan 0.000 0.448 184 E N 0.467 120.670 120.200 0.005 0.000 2.204 184 E HA -0.103 4.247 4.350 0.000 0.000 0.194 184 E C 2.357 178.926 176.600 -0.051 0.000 0.989 184 E CA 0.130 56.531 56.400 0.002 0.000 0.824 184 E CB -0.047 29.619 29.700 -0.057 0.000 0.756 184 E HN 0.195 nan 8.360 nan 0.000 0.477 185 L N 0.521 121.684 121.223 -0.101 0.000 2.141 185 L HA -0.149 4.191 4.340 0.000 0.000 0.209 185 L C 2.228 179.042 176.870 -0.092 0.000 1.094 185 L CA 1.139 55.892 54.840 -0.145 0.000 0.763 185 L CB -0.064 41.921 42.059 -0.123 0.000 0.908 185 L HN 0.080 nan 8.230 nan 0.000 0.437 186 K N -1.093 119.252 120.400 -0.092 0.000 2.025 186 K HA -0.136 4.184 4.320 0.000 0.000 0.207 186 K C 1.285 177.791 176.600 -0.156 0.000 1.049 186 K CA 0.828 57.028 56.287 -0.145 0.000 0.933 186 K CB -0.107 32.253 32.500 -0.233 0.000 0.714 186 K HN 0.377 nan 8.250 nan 0.000 0.438 187 H N 0.227 119.288 119.070 -0.015 0.000 2.787 187 H HA 0.087 4.643 4.556 0.000 0.000 0.302 187 H C 1.054 176.383 175.328 0.001 0.000 1.098 187 H CA 0.654 56.699 56.048 -0.004 0.000 1.192 187 H CB 0.008 29.768 29.762 -0.002 0.000 1.316 187 H HN 0.173 nan 8.280 nan 0.000 0.590 188 L N -1.178 120.083 121.223 0.063 0.000 3.195 188 L HA 0.162 4.502 4.340 0.000 0.000 0.290 188 L C -0.381 176.505 176.870 0.026 0.000 1.092 188 L CA 0.166 55.035 54.840 0.048 0.000 1.094 188 L CB 1.181 43.248 42.059 0.013 0.000 1.743 188 L HN -0.099 nan 8.230 nan 0.000 0.579 189 V N -0.694 119.220 119.914 -0.000 0.000 3.120 189 V HA 0.502 4.622 4.120 0.000 0.000 0.303 189 V C 0.145 176.234 176.094 -0.009 0.000 1.238 189 V CA -0.882 61.422 62.300 0.006 0.000 1.008 189 V CB 1.589 33.415 31.823 0.005 0.000 1.064 189 V HN 0.138 nan 8.190 nan 0.000 0.434 190 G N 2.947 111.749 108.800 0.003 0.000 2.257 190 G HA2 0.187 4.147 3.960 0.000 0.000 0.235 190 G HA3 0.187 4.147 3.960 0.000 0.000 0.235 190 G C -0.770 174.118 174.900 -0.020 0.000 1.225 190 G CA -0.145 44.950 45.100 -0.008 0.000 0.878 190 G HN 0.659 nan 8.290 nan 0.000 0.505 191 P HA -0.184 nan 4.420 nan 0.000 0.222 191 P C 1.147 178.438 177.300 -0.016 0.000 1.142 191 P CA 1.648 64.721 63.100 -0.046 0.000 0.788 191 P CB 0.264 31.927 31.700 -0.062 0.000 0.767 192 E N 1.056 121.253 120.200 -0.006 0.000 2.014 192 E HA -0.160 4.190 4.350 0.000 0.000 0.190 192 E C 2.118 178.731 176.600 0.022 0.000 0.980 192 E CA 0.653 57.057 56.400 0.007 0.000 0.807 192 E CB -0.791 28.913 29.700 0.007 0.000 0.770 192 E HN -0.016 nan 8.360 nan 0.000 0.451 193 K N 1.579 121.996 120.400 0.028 0.000 2.211 193 K HA -0.110 4.210 4.320 0.000 0.000 0.204 193 K C 1.961 178.598 176.600 0.062 0.000 1.047 193 K CA 1.476 57.792 56.287 0.048 0.000 0.935 193 K CB -0.503 32.027 32.500 0.049 0.000 0.728 193 K HN 0.275 nan 8.250 nan 0.000 0.452 194 A N 0.517 123.361 122.820 0.040 0.000 1.873 194 A HA 0.004 4.324 4.320 0.000 0.000 0.215 194 A C 2.405 180.032 177.584 0.072 0.000 1.186 194 A CA 1.792 53.855 52.037 0.042 0.000 0.616 194 A CB -1.145 17.855 19.000 0.000 0.000 0.823 194 A HN 0.413 nan 8.150 nan 0.000 0.442 195 A N -0.075 122.776 122.820 0.052 0.000 1.903 195 A HA -0.298 4.022 4.320 0.000 0.000 0.219 195 A C 2.063 179.703 177.584 0.093 0.000 1.191 195 A CA 2.166 54.236 52.037 0.056 0.000 0.638 195 A CB -0.686 18.331 19.000 0.028 0.000 0.823 195 A HN 0.716 nan 8.150 nan 0.000 0.451 196 E N -0.221 120.038 120.200 0.098 0.000 2.077 196 E HA -0.115 4.235 4.350 0.000 0.000 0.193 196 E C 0.759 177.536 176.600 0.294 0.000 0.989 196 E CA 0.858 57.336 56.400 0.131 0.000 0.800 196 E CB -0.179 29.584 29.700 0.106 0.000 0.746 196 E HN 0.614 nan 8.360 nan 0.000 0.452 197 L N 0.832 122.216 121.223 0.268 0.000 2.968 197 L HA 0.233 4.573 4.340 0.000 0.000 0.235 197 L C 1.286 178.303 176.870 0.246 0.000 1.323 197 L CA -0.178 54.839 54.840 0.295 0.000 1.159 197 L CB 0.263 42.494 42.059 0.287 0.000 1.523 197 L HN 0.159 nan 8.230 nan 0.000 0.468 198 A N 0.536 123.545 122.820 0.315 0.000 1.956 198 A HA -0.044 4.276 4.320 0.000 0.000 0.212 198 A C 1.879 179.599 177.584 0.228 0.000 1.188 198 A CA 0.297 52.471 52.037 0.228 0.000 0.675 198 A CB -0.354 18.751 19.000 0.174 0.000 0.845 198 A HN 0.591 nan 8.150 nan 0.000 0.455 199 F N -0.602 119.353 119.950 0.009 0.000 2.583 199 F HA 0.096 4.623 4.527 0.000 0.000 0.297 199 F C 1.001 176.794 175.800 -0.012 0.000 1.131 199 F CA 0.477 58.467 58.000 -0.017 0.000 1.467 199 F CB -0.384 38.566 39.000 -0.083 0.000 1.097 199 F HN 0.050 nan 8.300 nan 0.000 0.586 200 L N -0.079 120.835 121.223 -0.514 0.000 2.667 200 L HA 0.468 4.808 4.340 0.000 0.000 0.232 200 L C 1.368 178.170 176.870 -0.113 0.000 1.138 200 L CA -0.037 54.480 54.840 -0.538 0.000 0.921 200 L CB -0.389 41.045 42.059 -1.043 0.000 1.180 200 L HN 0.302 nan 8.230 nan 0.000 0.487 201 A N -1.179 121.691 122.820 0.082 0.000 3.658 201 A HA 0.269 4.589 4.320 0.000 0.000 0.188 201 A C 0.540 178.240 177.584 0.195 0.000 1.601 201 A CA -0.258 51.896 52.037 0.195 0.000 1.765 201 A CB -0.401 18.712 19.000 0.188 0.000 1.546 201 A HN 0.223 nan 8.150 nan 0.000 0.555 202 H N 0.000 119.126 119.070 0.094 0.000 2.539 202 H HA 0.000 4.556 4.556 0.000 0.000 0.296 202 H CA 0.000 56.104 56.048 0.093 0.000 1.023 202 H CB 0.000 29.803 29.762 0.068 0.000 1.292 202 H HN 0.000 nan 8.280 nan 0.000 0.496