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 2wf7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKAVLFDLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVWLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.996 176.300 -0.506 0.000 1.140 1 M CA 0.000 55.171 55.300 -0.215 0.000 0.988 1 M CB 0.000 32.398 32.600 -0.337 0.000 1.302 2 F N 1.906 121.105 119.950 -1.252 0.000 2.553 2 F HA 0.440 4.868 4.527 -0.165 0.000 0.356 2 F C 0.369 175.861 175.800 -0.514 0.000 1.142 2 F CA 0.132 57.429 58.000 -1.171 0.000 1.322 2 F CB 0.304 38.320 39.000 -1.639 0.000 1.126 2 F HN 0.679 nan 8.300 nan 0.000 0.599 3 K N 1.629 121.902 120.400 -0.211 0.000 2.373 3 K HA 0.556 4.776 4.320 -0.167 0.000 0.200 3 K C -0.369 176.208 176.600 -0.038 0.000 1.054 3 K CA 0.164 56.362 56.287 -0.148 0.000 1.065 3 K CB 0.928 33.379 32.500 -0.081 0.000 0.886 3 K HN 0.778 nan 8.250 nan 0.000 0.546 4 A N 0.665 123.516 122.820 0.053 0.000 2.594 4 A HA 0.607 4.827 4.320 -0.167 0.000 0.295 4 A C -1.379 176.266 177.584 0.101 0.000 1.071 4 A CA -0.606 51.481 52.037 0.083 0.000 0.685 4 A CB 1.689 20.731 19.000 0.071 0.000 1.285 4 A HN -0.090 nan 8.150 nan 0.000 0.405 5 V N 1.830 121.795 119.914 0.086 0.000 2.487 5 V HA 0.483 4.502 4.120 -0.167 0.000 0.298 5 V C -0.619 175.510 176.094 0.059 0.000 1.028 5 V CA -0.318 61.954 62.300 -0.047 0.000 0.860 5 V CB 1.393 33.122 31.823 -0.157 0.000 0.991 5 V HN 0.697 nan 8.190 nan 0.000 0.427 6 L N 5.087 126.318 121.223 0.013 0.000 2.276 6 L HA 0.562 4.802 4.340 -0.167 0.000 0.286 6 L C -1.020 175.963 176.870 0.190 0.000 1.024 6 L CA -0.154 54.817 54.840 0.219 0.000 0.826 6 L CB 0.830 43.099 42.059 0.350 0.000 1.211 6 L HN 0.439 nan 8.230 nan 0.000 0.422 7 F N 1.237 121.315 119.950 0.213 0.000 2.405 7 F HA 0.227 4.648 4.527 -0.176 0.000 0.355 7 F C 0.793 176.699 175.800 0.177 0.000 1.121 7 F CA -0.522 57.600 58.000 0.204 0.000 1.112 7 F CB 1.055 40.223 39.000 0.279 0.000 1.126 7 F HN 0.458 nan 8.300 nan 0.000 0.481 8 D N 2.654 123.256 120.400 0.337 0.000 2.361 8 D HA 0.055 4.594 4.640 -0.167 0.000 0.239 8 D C 0.606 177.063 176.300 0.262 0.000 1.200 8 D CA 0.136 54.285 54.000 0.249 0.000 0.915 8 D CB 0.914 41.871 40.800 0.260 0.000 1.170 8 D HN 0.560 nan 8.370 nan 0.000 0.444 9 L N 1.027 122.350 121.223 0.167 0.000 2.416 9 L HA 0.192 4.432 4.340 -0.167 0.000 0.188 9 L C -0.103 176.849 176.870 0.137 0.000 1.145 9 L CA -0.048 54.870 54.840 0.130 0.000 0.826 9 L CB 0.032 42.123 42.059 0.054 0.000 1.064 9 L HN 0.388 nan 8.230 nan 0.000 0.490 10 D N 0.983 121.467 120.400 0.140 0.000 2.401 10 D HA 0.239 4.779 4.640 -0.167 0.000 0.254 10 D C 0.846 177.257 176.300 0.184 0.000 1.192 10 D CA 1.080 55.176 54.000 0.160 0.000 0.885 10 D CB 1.060 42.002 40.800 0.238 0.000 1.147 10 D HN 0.625 nan 8.370 nan 0.000 0.478 11 G N 1.294 110.202 108.800 0.180 0.000 2.179 11 G HA2 -0.300 3.560 3.960 -0.167 0.000 0.260 11 G HA3 -0.300 3.560 3.960 -0.167 0.000 0.260 11 G C 0.815 175.977 174.900 0.437 0.000 0.977 11 G CA 0.361 45.645 45.100 0.308 0.000 0.641 11 G HN 0.476 nan 8.290 nan 0.000 0.533 12 V N -0.239 119.899 119.914 0.374 0.000 3.029 12 V HA 0.334 4.354 4.120 -0.167 0.000 0.230 12 V C 2.376 178.767 176.094 0.495 0.000 1.254 12 V CA 1.226 63.808 62.300 0.471 0.000 1.276 12 V CB -0.094 31.967 31.823 0.397 0.000 1.080 12 V HN 0.275 nan 8.190 nan 0.000 0.495 13 I N -0.367 120.378 120.570 0.292 0.000 2.584 13 I HA 0.055 4.125 4.170 -0.167 0.000 0.255 13 I C 1.095 177.184 176.117 -0.048 0.000 1.145 13 I CA 1.363 62.775 61.300 0.186 0.000 1.462 13 I CB 0.499 38.570 38.000 0.118 0.000 1.102 13 I HN 0.377 nan 8.210 nan 0.000 0.433 14 T N -1.575 112.785 114.554 -0.323 0.000 2.739 14 T HA 0.103 4.353 4.350 -0.167 0.000 0.303 14 T C -1.148 173.046 174.700 -0.842 0.000 1.389 14 T CA -0.616 61.043 62.100 -0.734 0.000 1.001 14 T CB 1.597 70.253 68.868 -0.354 0.000 1.436 14 T HN -0.091 nan 8.240 nan 0.000 0.500 15 D N 0.743 120.708 120.400 -0.725 0.000 2.504 15 D HA 0.147 4.687 4.640 -0.167 0.000 0.243 15 D C 1.699 177.992 176.300 -0.011 0.000 1.203 15 D CA 0.640 54.506 54.000 -0.223 0.000 0.847 15 D CB -0.147 40.685 40.800 0.052 0.000 0.973 15 D HN 0.583 nan 8.370 nan 0.000 0.490 16 T N -3.690 110.795 114.554 -0.115 0.000 3.085 16 T HA 0.089 4.338 4.350 -0.167 0.000 0.263 16 T C 1.991 176.833 174.700 0.237 0.000 1.127 16 T CA 0.477 62.532 62.100 -0.076 0.000 1.103 16 T CB 0.127 68.928 68.868 -0.112 0.000 0.921 16 T HN 0.093 nan 8.240 nan 0.000 0.510 17 A N 2.031 125.012 122.820 0.269 0.000 1.940 17 A HA -0.122 4.097 4.320 -0.167 0.000 0.219 17 A C 2.307 180.127 177.584 0.394 0.000 1.176 17 A CA 1.902 54.142 52.037 0.337 0.000 0.631 17 A CB -0.775 18.377 19.000 0.252 0.000 0.814 17 A HN 0.533 nan 8.150 nan 0.000 0.446 18 E N -0.833 119.601 120.200 0.389 0.000 2.077 18 E HA -0.195 4.054 4.350 -0.167 0.000 0.193 18 E C 1.632 178.513 176.600 0.468 0.000 0.989 18 E CA 1.678 58.338 56.400 0.433 0.000 0.800 18 E CB -0.467 29.457 29.700 0.373 0.000 0.746 18 E HN 0.682 nan 8.360 nan 0.000 0.452 19 Y N -0.112 120.312 120.300 0.206 0.000 2.200 19 Y HA -0.138 4.306 4.550 -0.177 0.000 0.290 19 Y C 2.562 178.570 175.900 0.181 0.000 1.137 19 Y CA 1.551 59.748 58.100 0.161 0.000 1.163 19 Y CB -0.735 37.799 38.460 0.123 0.000 0.988 19 Y HN 0.273 nan 8.280 nan 0.000 0.518 20 H N -1.443 117.862 119.070 0.391 0.000 2.352 20 H HA -0.198 4.255 4.556 -0.170 0.000 0.299 20 H C 2.172 177.677 175.328 0.295 0.000 1.097 20 H CA 1.724 57.857 56.048 0.141 0.000 1.311 20 H CB -0.846 28.974 29.762 0.096 0.000 1.377 20 H HN 0.362 nan 8.280 nan 0.000 0.504 21 F N 2.162 122.324 119.950 0.353 0.000 2.075 21 F HA -0.175 4.253 4.527 -0.166 0.000 0.297 21 F C 2.512 178.453 175.800 0.234 0.000 1.113 21 F CA 1.380 59.560 58.000 0.299 0.000 1.218 21 F CB -0.306 38.830 39.000 0.225 0.000 0.984 21 F HN -0.103 nan 8.300 nan 0.000 0.472 22 R N 0.243 120.669 120.500 -0.124 0.000 2.081 22 R HA -0.112 4.127 4.340 -0.167 0.000 0.235 22 R C 2.470 178.672 176.300 -0.163 0.000 1.131 22 R CA 1.323 57.247 56.100 -0.294 0.000 0.960 22 R CB -0.911 29.300 30.300 -0.149 0.000 0.856 22 R HN 0.425 nan 8.270 nan 0.000 0.436 23 A N 0.188 122.973 122.820 -0.057 0.000 1.898 23 A HA -0.150 4.069 4.320 -0.167 0.000 0.216 23 A C 1.813 179.327 177.584 -0.117 0.000 1.181 23 A CA 0.899 52.870 52.037 -0.110 0.000 0.620 23 A CB -0.795 18.128 19.000 -0.129 0.000 0.819 23 A HN 0.450 nan 8.150 nan 0.000 0.442 24 W N 0.030 121.346 121.300 0.027 0.000 2.388 24 W HA -0.084 4.473 4.660 -0.172 0.000 0.294 24 W C 2.413 178.927 176.519 -0.008 0.000 1.212 24 W CA 1.357 58.722 57.345 0.034 0.000 1.271 24 W CB 0.109 29.631 29.460 0.103 0.000 1.126 24 W HN 0.285 nan 8.180 nan 0.000 0.535 25 K N 0.639 121.118 120.400 0.133 0.000 2.057 25 K HA -0.165 4.054 4.320 -0.167 0.000 0.206 25 K C 2.171 178.768 176.600 -0.005 0.000 1.050 25 K CA 1.541 57.832 56.287 0.006 0.000 0.935 25 K CB -0.376 31.963 32.500 -0.268 0.000 0.715 25 K HN 0.066 nan 8.250 nan 0.000 0.439 26 A N 1.424 124.217 122.820 -0.045 0.000 1.908 26 A HA -0.174 4.045 4.320 -0.167 0.000 0.218 26 A C 2.085 179.668 177.584 -0.002 0.000 1.181 26 A CA 1.466 53.479 52.037 -0.039 0.000 0.627 26 A CB -0.638 18.323 19.000 -0.064 0.000 0.818 26 A HN 0.400 nan 8.150 nan 0.000 0.445 27 L N -0.412 120.828 121.223 0.029 0.000 2.017 27 L HA -0.060 4.180 4.340 -0.167 0.000 0.208 27 L C 2.780 179.700 176.870 0.083 0.000 1.073 27 L CA 2.100 56.974 54.840 0.057 0.000 0.745 27 L CB -0.630 41.486 42.059 0.096 0.000 0.894 27 L HN 0.354 nan 8.230 nan 0.000 0.432 28 A N -0.703 122.190 122.820 0.123 0.000 1.892 28 A HA -0.273 3.946 4.320 -0.167 0.000 0.218 28 A C 2.171 179.776 177.584 0.035 0.000 1.188 28 A CA 2.119 54.205 52.037 0.082 0.000 0.631 28 A CB -0.740 18.310 19.000 0.084 0.000 0.822 28 A HN 0.628 nan 8.150 nan 0.000 0.447 29 E N -0.540 119.674 120.200 0.023 0.000 2.150 29 E HA -0.189 4.061 4.350 -0.167 0.000 0.193 29 E C 1.945 178.547 176.600 0.004 0.000 0.985 29 E CA 1.129 57.533 56.400 0.006 0.000 0.814 29 E CB -0.195 29.503 29.700 -0.003 0.000 0.752 29 E HN 0.741 nan 8.360 nan 0.000 0.466 30 E N 0.623 120.827 120.200 0.006 0.000 2.160 30 E HA -0.171 4.079 4.350 -0.167 0.000 0.195 30 E C 1.952 178.556 176.600 0.007 0.000 0.991 30 E CA 1.034 57.436 56.400 0.003 0.000 0.810 30 E CB -0.164 29.536 29.700 0.000 0.000 0.742 30 E HN 0.442 nan 8.360 nan 0.000 0.466 31 I N -3.982 116.596 120.570 0.013 0.000 3.861 31 I HA 0.387 4.456 4.170 -0.167 0.000 0.329 31 I C 0.942 177.064 176.117 0.008 0.000 1.321 31 I CA 0.253 61.561 61.300 0.013 0.000 1.126 31 I CB 0.321 38.334 38.000 0.021 0.000 1.018 31 I HN 0.048 nan 8.210 nan 0.000 0.407 32 G N 2.332 111.134 108.800 0.003 0.000 2.137 32 G HA2 -0.227 3.633 3.960 -0.167 0.000 0.237 32 G HA3 -0.227 3.633 3.960 -0.167 0.000 0.237 32 G C -0.131 174.763 174.900 -0.010 0.000 1.002 32 G CA 0.082 45.180 45.100 -0.003 0.000 0.702 32 G HN 0.499 nan 8.290 nan 0.000 0.515 33 I N 0.507 121.069 120.570 -0.012 0.000 2.355 33 I HA 0.317 4.386 4.170 -0.167 0.000 0.288 33 I C 0.245 176.342 176.117 -0.035 0.000 0.999 33 I CA -0.949 60.332 61.300 -0.032 0.000 1.163 33 I CB 1.479 39.456 38.000 -0.038 0.000 1.316 33 I HN -0.058 nan 8.210 nan 0.000 0.454 34 N N 4.349 123.022 118.700 -0.045 0.000 2.203 34 N HA 0.095 4.734 4.740 -0.167 0.000 0.207 34 N C 1.510 176.992 175.510 -0.046 0.000 1.130 34 N CA 0.110 53.142 53.050 -0.031 0.000 0.861 34 N CB 1.087 39.563 38.487 -0.018 0.000 1.005 34 N HN 0.777 nan 8.380 nan 0.000 0.507 35 G N -0.096 108.632 108.800 -0.119 0.000 2.920 35 G HA2 0.011 3.870 3.960 -0.167 0.000 0.208 35 G HA3 0.011 3.870 3.960 -0.167 0.000 0.208 35 G C 0.385 175.171 174.900 -0.188 0.000 1.159 35 G CA 0.051 45.039 45.100 -0.187 0.000 0.784 35 G HN 0.094 nan 8.290 nan 0.000 0.535 36 V N 3.109 122.991 119.914 -0.054 0.000 2.229 36 V HA 0.193 4.213 4.120 -0.167 0.000 0.245 36 V C -0.182 176.122 176.094 0.350 0.000 1.243 36 V CA -0.665 61.753 62.300 0.196 0.000 1.176 36 V CB -0.383 31.587 31.823 0.246 0.000 1.323 36 V HN 0.441 nan 8.190 nan 0.000 0.499 37 D N 3.048 123.661 120.400 0.355 0.000 2.569 37 D HA 0.326 4.865 4.640 -0.167 0.000 0.266 37 D C 1.101 177.563 176.300 0.270 0.000 1.164 37 D CA -1.035 53.184 54.000 0.364 0.000 1.071 37 D CB 0.957 41.879 40.800 0.203 0.000 1.183 37 D HN 0.008 nan 8.370 nan 0.000 0.613 38 R N -0.948 119.581 120.500 0.047 0.000 2.096 38 R HA -0.169 4.071 4.340 -0.167 0.000 0.235 38 R C 2.107 178.334 176.300 -0.122 0.000 1.127 38 R CA 1.566 57.493 56.100 -0.288 0.000 0.968 38 R CB -0.243 29.905 30.300 -0.255 0.000 0.861 38 R HN 0.625 nan 8.270 nan 0.000 0.440 39 Q N 0.144 119.946 119.800 0.002 0.000 2.020 39 Q HA -0.210 4.030 4.340 -0.167 0.000 0.202 39 Q C 1.890 177.923 176.000 0.054 0.000 0.982 39 Q CA 1.614 57.431 55.803 0.023 0.000 0.838 39 Q CB -0.168 28.603 28.738 0.054 0.000 0.899 39 Q HN 0.281 nan 8.270 nan 0.000 0.423 40 F N 1.904 121.853 119.950 -0.001 0.000 2.171 40 F HA -0.195 4.232 4.527 -0.167 0.000 0.300 40 F C 1.988 177.790 175.800 0.003 0.000 1.090 40 F CA 1.764 59.770 58.000 0.011 0.000 1.293 40 F CB -0.485 38.539 39.000 0.039 0.000 1.013 40 F HN 0.216 nan 8.300 nan 0.000 0.486 41 N N 0.369 119.067 118.700 -0.004 0.000 2.364 41 N HA -0.189 4.450 4.740 -0.167 0.000 0.183 41 N C 1.467 176.870 175.510 -0.177 0.000 1.022 41 N CA 1.035 54.038 53.050 -0.077 0.000 0.883 41 N CB -0.122 38.328 38.487 -0.063 0.000 0.965 41 N HN 0.375 nan 8.380 nan 0.000 0.438 42 E N 0.846 120.939 120.200 -0.177 0.000 2.209 42 E HA -0.175 4.075 4.350 -0.167 0.000 0.196 42 E C 1.561 178.046 176.600 -0.191 0.000 0.993 42 E CA 0.864 57.176 56.400 -0.146 0.000 0.819 42 E CB -0.142 29.495 29.700 -0.106 0.000 0.745 42 E HN 0.638 nan 8.360 nan 0.000 0.477 43 Q N -0.286 119.315 119.800 -0.333 0.000 2.378 43 Q HA 0.067 4.307 4.340 -0.167 0.000 0.205 43 Q C 2.068 177.864 176.000 -0.341 0.000 0.954 43 Q CA 0.377 55.961 55.803 -0.365 0.000 0.901 43 Q CB 0.220 28.627 28.738 -0.551 0.000 0.981 43 Q HN 0.269 nan 8.270 nan 0.000 0.483 44 L N 0.117 121.141 121.223 -0.332 0.000 2.354 44 L HA 0.084 4.323 4.340 -0.167 0.000 0.212 44 L C 0.450 177.247 176.870 -0.122 0.000 1.091 44 L CA 0.121 54.817 54.840 -0.241 0.000 0.828 44 L CB 0.083 42.010 42.059 -0.219 0.000 0.973 44 L HN -0.006 nan 8.230 nan 0.000 0.461 45 K N 0.776 121.130 120.400 -0.076 0.000 2.489 45 K HA 0.181 4.401 4.320 -0.167 0.000 0.278 45 K C 1.119 177.705 176.600 -0.023 0.000 1.000 45 K CA 0.761 57.037 56.287 -0.017 0.000 1.012 45 K CB 0.411 32.916 32.500 0.008 0.000 0.903 45 K HN 0.241 nan 8.250 nan 0.000 0.485 46 G N 1.029 109.825 108.800 -0.007 0.000 2.253 46 G HA2 -0.262 3.598 3.960 -0.167 0.000 0.251 46 G HA3 -0.262 3.598 3.960 -0.167 0.000 0.251 46 G C 0.182 175.072 174.900 -0.016 0.000 0.998 46 G CA 0.095 45.201 45.100 0.009 0.000 0.621 46 G HN 0.428 nan 8.290 nan 0.000 0.524 47 V N 2.439 122.323 119.914 -0.050 0.000 2.607 47 V HA 0.592 4.611 4.120 -0.167 0.000 0.289 47 V C 1.381 177.444 176.094 -0.052 0.000 1.053 47 V CA 0.036 62.301 62.300 -0.058 0.000 0.996 47 V CB 1.520 33.281 31.823 -0.103 0.000 0.995 47 V HN 1.018 nan 8.190 nan 0.000 0.476 48 S N 4.928 120.615 115.700 -0.023 0.000 2.587 48 S HA 0.108 4.477 4.470 -0.167 0.000 0.260 48 S C 1.240 175.868 174.600 0.046 0.000 1.353 48 S CA 0.168 58.373 58.200 0.008 0.000 0.995 48 S CB 0.494 63.711 63.200 0.027 0.000 0.912 48 S HN 0.723 nan 8.310 nan 0.000 0.568 49 R N 0.513 121.082 120.500 0.114 0.000 2.080 49 R HA -0.137 4.103 4.340 -0.167 0.000 0.236 49 R C 1.999 178.434 176.300 0.225 0.000 1.137 49 R CA 2.077 58.340 56.100 0.271 0.000 0.943 49 R CB -0.529 29.901 30.300 0.217 0.000 0.846 49 R HN 0.819 nan 8.270 nan 0.000 0.431 50 E N 0.333 120.642 120.200 0.182 0.000 2.107 50 E HA -0.129 4.121 4.350 -0.167 0.000 0.191 50 E C 1.620 178.340 176.600 0.200 0.000 0.982 50 E CA 1.346 57.902 56.400 0.260 0.000 0.809 50 E CB -0.084 29.817 29.700 0.335 0.000 0.756 50 E HN 0.352 nan 8.360 nan 0.000 0.459 51 D N -0.355 120.096 120.400 0.085 0.000 2.178 51 D HA -0.065 4.475 4.640 -0.167 0.000 0.202 51 D C 1.826 178.072 176.300 -0.089 0.000 0.974 51 D CA 0.843 54.855 54.000 0.020 0.000 0.841 51 D CB -0.196 40.602 40.800 -0.004 0.000 0.953 51 D HN 0.004 nan 8.370 nan 0.000 0.478 52 S N 0.511 116.079 115.700 -0.220 0.000 2.356 52 S HA -0.124 4.246 4.470 -0.167 0.000 0.223 52 S C 1.838 176.035 174.600 -0.671 0.000 1.032 52 S CA 0.392 58.262 58.200 -0.551 0.000 1.005 52 S CB -0.265 62.370 63.200 -0.943 0.000 0.867 52 S HN 0.175 nan 8.310 nan 0.000 0.449 53 L N 1.973 122.820 121.223 -0.626 0.000 2.042 53 L HA -0.114 4.126 4.340 -0.167 0.000 0.210 53 L C 2.317 179.125 176.870 -0.104 0.000 1.076 53 L CA 1.894 56.490 54.840 -0.406 0.000 0.749 53 L CB -0.919 40.935 42.059 -0.342 0.000 0.893 53 L HN 0.176 nan 8.230 nan 0.000 0.432 54 Q N -0.074 119.773 119.800 0.078 0.000 2.084 54 Q HA -0.210 4.030 4.340 -0.167 0.000 0.202 54 Q C 2.230 178.271 176.000 0.068 0.000 0.978 54 Q CA 1.851 57.758 55.803 0.173 0.000 0.844 54 Q CB -0.152 28.696 28.738 0.184 0.000 0.898 54 Q HN 0.500 nan 8.270 nan 0.000 0.426 55 K N -0.363 120.044 120.400 0.012 0.000 2.097 55 K HA -0.111 4.109 4.320 -0.167 0.000 0.206 55 K C 2.060 178.751 176.600 0.151 0.000 1.049 55 K CA 1.431 57.760 56.287 0.070 0.000 0.933 55 K CB -0.186 32.323 32.500 0.015 0.000 0.717 55 K HN 0.288 nan 8.250 nan 0.000 0.442 56 I N 1.082 121.687 120.570 0.059 0.000 2.202 56 I HA -0.289 3.781 4.170 -0.167 0.000 0.242 56 I C 2.171 178.284 176.117 -0.006 0.000 1.091 56 I CA 1.133 62.450 61.300 0.029 0.000 1.368 56 I CB -0.230 37.754 38.000 -0.027 0.000 1.058 56 I HN 0.103 nan 8.210 nan 0.000 0.410 57 L N 0.235 121.471 121.223 0.022 0.000 2.042 57 L HA -0.249 3.991 4.340 -0.167 0.000 0.210 57 L C 2.111 178.999 176.870 0.030 0.000 1.076 57 L CA 1.290 56.153 54.840 0.039 0.000 0.749 57 L CB -0.727 41.389 42.059 0.096 0.000 0.893 57 L HN 0.261 nan 8.230 nan 0.000 0.432 58 D N -0.065 120.361 120.400 0.045 0.000 2.144 58 D HA -0.161 4.378 4.640 -0.167 0.000 0.200 58 D C 2.069 178.380 176.300 0.020 0.000 0.978 58 D CA 0.847 54.871 54.000 0.039 0.000 0.833 58 D CB -0.186 40.647 40.800 0.055 0.000 0.961 58 D HN 0.125 nan 8.370 nan 0.000 0.470 59 L N 0.798 122.023 121.223 0.003 0.000 2.043 59 L HA -0.167 4.072 4.340 -0.167 0.000 0.212 59 L C 1.797 178.614 176.870 -0.088 0.000 1.075 59 L CA 1.988 56.777 54.840 -0.085 0.000 0.752 59 L CB -0.418 41.440 42.059 -0.334 0.000 0.891 59 L HN -0.006 nan 8.230 nan 0.000 0.432 60 A N -2.023 120.757 122.820 -0.068 0.000 2.308 60 A HA 0.112 4.332 4.320 -0.167 0.000 0.217 60 A C 0.570 178.142 177.584 -0.020 0.000 1.216 60 A CA 0.493 52.501 52.037 -0.049 0.000 0.864 60 A CB -0.247 18.726 19.000 -0.046 0.000 0.902 60 A HN 0.601 nan 8.150 nan 0.000 0.499 61 D N -0.763 119.632 120.400 -0.007 0.000 2.870 61 D HA -0.167 4.372 4.640 -0.167 0.000 0.228 61 D C 0.118 176.424 176.300 0.011 0.000 1.147 61 D CA 1.420 55.423 54.000 0.004 0.000 0.757 61 D CB -1.215 39.585 40.800 0.000 0.000 1.091 61 D HN 0.698 nan 8.370 nan 0.000 0.429 62 K N 0.577 120.987 120.400 0.017 0.000 2.130 62 K HA 0.378 4.598 4.320 -0.167 0.000 0.268 62 K C -0.216 176.409 176.600 0.043 0.000 0.983 62 K CA -0.495 55.807 56.287 0.025 0.000 0.893 62 K CB 0.929 33.443 32.500 0.024 0.000 1.066 62 K HN -0.262 nan 8.250 nan 0.000 0.450 63 K N 3.628 124.053 120.400 0.042 0.000 2.592 63 K HA 0.166 4.386 4.320 -0.167 0.000 0.212 63 K C -0.934 175.700 176.600 0.056 0.000 1.013 63 K CA -0.571 55.744 56.287 0.047 0.000 1.034 63 K CB 1.098 33.615 32.500 0.028 0.000 1.292 63 K HN 0.458 nan 8.250 nan 0.000 0.521 64 V N 0.162 120.129 119.914 0.089 0.000 2.997 64 V HA 0.601 4.620 4.120 -0.167 0.000 0.311 64 V C 0.412 176.563 176.094 0.095 0.000 1.066 64 V CA -0.777 61.581 62.300 0.097 0.000 1.039 64 V CB 1.581 33.481 31.823 0.129 0.000 1.081 64 V HN 0.651 nan 8.190 nan 0.000 0.467 65 S N 2.195 117.944 115.700 0.082 0.000 2.584 65 S HA 0.476 4.846 4.470 -0.167 0.000 0.270 65 S C 1.371 176.031 174.600 0.099 0.000 1.346 65 S CA 0.026 58.267 58.200 0.068 0.000 1.018 65 S CB 0.984 64.216 63.200 0.053 0.000 0.899 65 S HN 1.859 nan 8.310 nan 0.000 0.542 66 A N 0.898 123.754 122.820 0.060 0.000 1.908 66 A HA -0.149 4.071 4.320 -0.167 0.000 0.218 66 A C 2.165 179.821 177.584 0.120 0.000 1.181 66 A CA 1.826 53.901 52.037 0.062 0.000 0.627 66 A CB -1.212 17.793 19.000 0.008 0.000 0.818 66 A HN 1.031 nan 8.150 nan 0.000 0.445 67 E N -0.373 119.880 120.200 0.088 0.000 2.077 67 E HA -0.261 3.989 4.350 -0.167 0.000 0.193 67 E C 2.028 178.689 176.600 0.102 0.000 0.989 67 E CA 1.431 57.881 56.400 0.083 0.000 0.800 67 E CB -0.189 29.543 29.700 0.054 0.000 0.746 67 E HN 0.763 nan 8.360 nan 0.000 0.452 68 E N -0.482 119.781 120.200 0.106 0.000 2.106 68 E HA -0.193 4.056 4.350 -0.167 0.000 0.192 68 E C 1.882 178.559 176.600 0.130 0.000 0.984 68 E CA 0.925 57.383 56.400 0.097 0.000 0.806 68 E CB -0.260 29.490 29.700 0.083 0.000 0.750 68 E HN 0.341 nan 8.360 nan 0.000 0.458 69 F N 1.757 121.730 119.950 0.038 0.000 2.095 69 F HA -0.230 4.197 4.527 -0.167 0.000 0.298 69 F C 2.335 178.171 175.800 0.059 0.000 1.104 69 F CA 2.040 60.070 58.000 0.051 0.000 1.232 69 F CB -0.079 38.946 39.000 0.041 0.000 0.987 69 F HN -0.115 nan 8.300 nan 0.000 0.475 70 K N 0.172 120.757 120.400 0.308 0.000 2.057 70 K HA -0.250 3.970 4.320 -0.167 0.000 0.207 70 K C 2.286 178.927 176.600 0.067 0.000 1.049 70 K CA 1.653 58.055 56.287 0.191 0.000 0.931 70 K CB -0.390 32.208 32.500 0.162 0.000 0.714 70 K HN 0.281 nan 8.250 nan 0.000 0.440 71 E N 1.067 121.298 120.200 0.052 0.000 2.077 71 E HA -0.179 4.071 4.350 -0.167 0.000 0.193 71 E C 2.072 178.664 176.600 -0.013 0.000 0.989 71 E CA 1.066 57.477 56.400 0.019 0.000 0.800 71 E CB -0.100 29.614 29.700 0.023 0.000 0.746 71 E HN 0.366 nan 8.360 nan 0.000 0.452 72 L N 0.294 121.496 121.223 -0.036 0.000 2.046 72 L HA -0.157 4.083 4.340 -0.167 0.000 0.208 72 L C 2.759 179.588 176.870 -0.068 0.000 1.077 72 L CA 1.225 56.032 54.840 -0.056 0.000 0.747 72 L CB -0.542 41.470 42.059 -0.077 0.000 0.896 72 L HN 0.104 nan 8.230 nan 0.000 0.432 73 A N 0.079 122.835 122.820 -0.107 0.000 1.902 73 A HA -0.263 3.957 4.320 -0.167 0.000 0.217 73 A C 2.395 179.949 177.584 -0.050 0.000 1.181 73 A CA 2.039 54.049 52.037 -0.046 0.000 0.623 73 A CB -0.456 18.522 19.000 -0.036 0.000 0.818 73 A HN 0.349 nan 8.150 nan 0.000 0.443 74 K N -0.473 119.909 120.400 -0.031 0.000 2.057 74 K HA -0.156 4.064 4.320 -0.167 0.000 0.206 74 K C 2.336 178.903 176.600 -0.055 0.000 1.050 74 K CA 1.352 57.621 56.287 -0.029 0.000 0.935 74 K CB -0.217 32.278 32.500 -0.008 0.000 0.715 74 K HN 0.427 nan 8.250 nan 0.000 0.439 75 R N 0.940 121.404 120.500 -0.059 0.000 2.083 75 R HA -0.157 4.082 4.340 -0.167 0.000 0.237 75 R C 2.388 178.621 176.300 -0.110 0.000 1.137 75 R CA 1.659 57.719 56.100 -0.068 0.000 0.951 75 R CB -0.166 30.102 30.300 -0.053 0.000 0.851 75 R HN 0.053 nan 8.270 nan 0.000 0.434 76 K N 0.733 121.026 120.400 -0.178 0.000 2.057 76 K HA -0.203 4.017 4.320 -0.167 0.000 0.207 76 K C 1.656 178.106 176.600 -0.251 0.000 1.049 76 K CA 2.046 58.139 56.287 -0.323 0.000 0.931 76 K CB -0.433 31.638 32.500 -0.715 0.000 0.714 76 K HN 0.139 nan 8.250 nan 0.000 0.440 77 N N 1.294 119.886 118.700 -0.180 0.000 2.120 77 N HA -0.144 4.495 4.740 -0.167 0.000 0.188 77 N C 1.306 176.805 175.510 -0.019 0.000 1.024 77 N CA 1.813 54.827 53.050 -0.061 0.000 0.852 77 N CB -0.166 38.304 38.487 -0.029 0.000 1.003 77 N HN 0.164 nan 8.380 nan 0.000 0.424 78 D N -0.345 120.023 120.400 -0.053 0.000 2.123 78 D HA -0.156 4.383 4.640 -0.167 0.000 0.196 78 D C 1.562 177.825 176.300 -0.061 0.000 0.992 78 D CA 0.798 54.764 54.000 -0.057 0.000 0.833 78 D CB -0.607 40.160 40.800 -0.055 0.000 0.954 78 D HN 0.364 nan 8.370 nan 0.000 0.455 79 N N -0.111 118.552 118.700 -0.062 0.000 2.084 79 N HA -0.215 4.424 4.740 -0.167 0.000 0.190 79 N C 1.811 177.295 175.510 -0.045 0.000 1.030 79 N CA 0.999 54.012 53.050 -0.061 0.000 0.849 79 N CB -0.534 37.908 38.487 -0.075 0.000 1.012 79 N HN 0.188 nan 8.380 nan 0.000 0.423 80 Y N 0.714 120.926 120.300 -0.146 0.000 2.128 80 Y HA -0.157 4.289 4.550 -0.172 0.000 0.284 80 Y C 2.181 178.029 175.900 -0.087 0.000 1.154 80 Y CA 1.604 59.625 58.100 -0.131 0.000 1.149 80 Y CB -0.557 37.789 38.460 -0.189 0.000 0.976 80 Y HN -0.045 nan 8.280 nan 0.000 0.505 81 V N 0.697 120.505 119.914 -0.176 0.000 2.407 81 V HA -0.311 3.709 4.120 -0.167 0.000 0.248 81 V C 2.288 178.244 176.094 -0.229 0.000 1.055 81 V CA 2.267 64.410 62.300 -0.261 0.000 1.049 81 V CB -0.577 31.133 31.823 -0.190 0.000 0.662 81 V HN 0.353 nan 8.190 nan 0.000 0.455 82 K N -0.554 119.753 120.400 -0.154 0.000 2.057 82 K HA -0.142 4.078 4.320 -0.167 0.000 0.207 82 K C 2.187 178.729 176.600 -0.096 0.000 1.049 82 K CA 1.619 57.841 56.287 -0.108 0.000 0.931 82 K CB -0.267 32.184 32.500 -0.081 0.000 0.714 82 K HN 0.393 nan 8.250 nan 0.000 0.440 83 M N 0.720 120.248 119.600 -0.120 0.000 2.149 83 M HA -0.156 4.224 4.480 -0.167 0.000 0.261 83 M C 2.085 178.411 176.300 0.042 0.000 1.064 83 M CA 1.551 56.821 55.300 -0.051 0.000 1.102 83 M CB -0.452 32.133 32.600 -0.026 0.000 1.369 83 M HN 0.231 nan 8.290 nan 0.000 0.408 84 I N -2.589 117.903 120.570 -0.130 0.000 3.684 84 I HA -0.020 4.050 4.170 -0.167 0.000 0.304 84 I C 1.656 177.798 176.117 0.042 0.000 1.278 84 I CA 0.090 61.321 61.300 -0.116 0.000 1.272 84 I CB -0.365 37.423 38.000 -0.354 0.000 1.029 84 I HN 0.161 nan 8.210 nan 0.000 0.458 85 Q N 1.619 121.454 119.800 0.058 0.000 2.170 85 Q HA -0.166 4.074 4.340 -0.167 0.000 0.203 85 Q C 1.016 177.060 176.000 0.073 0.000 0.976 85 Q CA 1.524 57.404 55.803 0.129 0.000 0.858 85 Q CB -0.281 28.496 28.738 0.066 0.000 0.907 85 Q HN 0.616 nan 8.270 nan 0.000 0.433 86 D N -0.221 120.204 120.400 0.041 0.000 2.339 86 D HA 0.044 4.584 4.640 -0.167 0.000 0.217 86 D C -0.020 176.280 176.300 0.001 0.000 1.050 86 D CA -0.050 53.963 54.000 0.021 0.000 0.856 86 D CB 0.434 41.250 40.800 0.027 0.000 0.922 86 D HN -0.067 nan 8.370 nan 0.000 0.518 87 V N 1.355 121.253 119.914 -0.026 0.000 2.694 87 V HA 0.115 4.135 4.120 -0.167 0.000 0.306 87 V C 0.886 176.923 176.094 -0.095 0.000 1.054 87 V CA 0.338 62.589 62.300 -0.081 0.000 1.161 87 V CB 0.863 32.586 31.823 -0.166 0.000 0.916 87 V HN 0.250 nan 8.190 nan 0.000 0.490 88 S N 4.348 120.002 115.700 -0.076 0.000 2.720 88 S HA 0.584 4.953 4.470 -0.167 0.000 0.287 88 S C -2.448 172.120 174.600 -0.054 0.000 1.168 88 S CA -1.270 56.890 58.200 -0.066 0.000 0.832 88 S CB 1.952 65.130 63.200 -0.036 0.000 1.166 88 S HN 0.352 nan 8.310 nan 0.000 0.493 89 P HA 0.076 nan 4.420 nan 0.000 0.221 89 P C 1.341 178.638 177.300 -0.006 0.000 1.145 89 P CA 1.734 64.823 63.100 -0.019 0.000 0.795 89 P CB -0.247 31.451 31.700 -0.004 0.000 0.775 90 A N -0.318 122.501 122.820 -0.002 0.000 2.121 90 A HA -0.160 4.060 4.320 -0.167 0.000 0.218 90 A C 1.710 179.306 177.584 0.020 0.000 1.154 90 A CA 1.471 53.516 52.037 0.013 0.000 0.679 90 A CB -0.937 18.072 19.000 0.015 0.000 0.795 90 A HN 0.117 nan 8.150 nan 0.000 0.458 91 D N -0.326 120.073 120.400 -0.002 0.000 2.339 91 D HA 0.114 4.653 4.640 -0.167 0.000 0.217 91 D C 0.198 176.478 176.300 -0.033 0.000 1.050 91 D CA 0.126 54.119 54.000 -0.013 0.000 0.856 91 D CB 0.170 40.940 40.800 -0.051 0.000 0.922 91 D HN 0.167 nan 8.370 nan 0.000 0.518 92 V N 1.811 121.720 119.914 -0.008 0.000 2.673 92 V HA -0.098 3.922 4.120 -0.167 0.000 0.303 92 V C 0.655 176.822 176.094 0.121 0.000 1.046 92 V CA -0.052 62.257 62.300 0.015 0.000 1.126 92 V CB -0.159 31.676 31.823 0.020 0.000 0.934 92 V HN 0.135 nan 8.190 nan 0.000 0.487 93 Y N 5.796 126.131 120.300 0.059 0.000 2.457 93 Y HA 0.120 4.683 4.550 0.021 0.000 0.341 93 Y C -1.316 174.623 175.900 0.064 0.000 1.240 93 Y CA -1.922 56.221 58.100 0.071 0.000 1.437 93 Y CB 0.865 39.388 38.460 0.105 0.000 1.328 93 Y HN 0.474 nan 8.280 nan 0.000 0.588 94 P HA -0.034 nan 4.420 nan 0.000 0.266 94 P C 0.579 177.939 177.300 0.099 0.000 1.195 94 P CA 1.218 64.375 63.100 0.095 0.000 0.768 94 P CB 0.879 32.595 31.700 0.027 0.000 0.838 95 G N 2.807 111.655 108.800 0.080 0.000 2.320 95 G HA2 -0.297 3.563 3.960 -0.167 0.000 0.242 95 G HA3 -0.297 3.563 3.960 -0.167 0.000 0.242 95 G C 0.982 175.958 174.900 0.126 0.000 1.033 95 G CA 0.215 45.371 45.100 0.095 0.000 0.620 95 G HN 0.448 nan 8.290 nan 0.000 0.517 96 I N 0.484 121.146 120.570 0.154 0.000 2.202 96 I HA -0.000 4.070 4.170 -0.167 0.000 0.242 96 I C 2.717 178.835 176.117 0.002 0.000 1.091 96 I CA 1.781 63.175 61.300 0.157 0.000 1.368 96 I CB -1.108 37.016 38.000 0.206 0.000 1.058 96 I HN 0.337 nan 8.210 nan 0.000 0.410 97 L N 0.918 122.110 121.223 -0.050 0.000 2.046 97 L HA -0.231 4.008 4.340 -0.167 0.000 0.208 97 L C 2.526 179.277 176.870 -0.198 0.000 1.077 97 L CA 1.886 56.611 54.840 -0.192 0.000 0.747 97 L CB -0.850 41.134 42.059 -0.125 0.000 0.896 97 L HN 0.174 nan 8.230 nan 0.000 0.432 98 Q N -0.905 118.851 119.800 -0.073 0.000 2.119 98 Q HA -0.186 4.053 4.340 -0.167 0.000 0.201 98 Q C 2.078 178.064 176.000 -0.024 0.000 0.972 98 Q CA 1.879 57.657 55.803 -0.041 0.000 0.847 98 Q CB -0.531 28.208 28.738 0.001 0.000 0.903 98 Q HN 0.522 nan 8.270 nan 0.000 0.433 99 L N -0.379 120.853 121.223 0.015 0.000 2.017 99 L HA -0.133 4.107 4.340 -0.167 0.000 0.208 99 L C 1.891 178.771 176.870 0.015 0.000 1.073 99 L CA 1.727 56.608 54.840 0.068 0.000 0.745 99 L CB -0.616 41.543 42.059 0.166 0.000 0.894 99 L HN 0.355 nan 8.230 nan 0.000 0.432 100 L N -0.665 120.489 121.223 -0.115 0.000 2.012 100 L HA -0.260 3.980 4.340 -0.167 0.000 0.210 100 L C 2.618 179.404 176.870 -0.141 0.000 1.073 100 L CA 1.717 56.413 54.840 -0.240 0.000 0.748 100 L CB -0.637 41.056 42.059 -0.610 0.000 0.891 100 L HN 0.249 nan 8.230 nan 0.000 0.431 101 K N -0.210 120.089 120.400 -0.168 0.000 2.057 101 K HA -0.176 4.044 4.320 -0.167 0.000 0.207 101 K C 1.757 178.374 176.600 0.028 0.000 1.049 101 K CA 1.616 57.908 56.287 0.008 0.000 0.931 101 K CB -0.183 32.320 32.500 0.005 0.000 0.714 101 K HN 0.265 nan 8.250 nan 0.000 0.440 102 D N 0.879 121.287 120.400 0.013 0.000 2.144 102 D HA -0.098 4.442 4.640 -0.167 0.000 0.200 102 D C 1.947 178.262 176.300 0.025 0.000 0.978 102 D CA 0.864 54.879 54.000 0.025 0.000 0.833 102 D CB -0.156 40.666 40.800 0.037 0.000 0.961 102 D HN 0.104 nan 8.370 nan 0.000 0.470 103 L N 0.508 121.753 121.223 0.037 0.000 2.012 103 L HA -0.150 4.090 4.340 -0.167 0.000 0.210 103 L C 2.609 179.484 176.870 0.009 0.000 1.073 103 L CA 1.218 56.079 54.840 0.035 0.000 0.748 103 L CB -0.278 41.826 42.059 0.074 0.000 0.891 103 L HN -0.042 nan 8.230 nan 0.000 0.431 104 R N -0.662 119.852 120.500 0.024 0.000 2.096 104 R HA -0.115 4.124 4.340 -0.167 0.000 0.235 104 R C 2.465 178.768 176.300 0.005 0.000 1.127 104 R CA 1.500 57.612 56.100 0.020 0.000 0.968 104 R CB -0.439 29.897 30.300 0.060 0.000 0.861 104 R HN 0.255 nan 8.270 nan 0.000 0.440 105 S N 0.909 116.615 115.700 0.011 0.000 2.399 105 S HA -0.047 4.323 4.470 -0.167 0.000 0.231 105 S C 1.267 175.854 174.600 -0.021 0.000 1.022 105 S CA 0.962 59.162 58.200 -0.001 0.000 0.983 105 S CB -0.117 63.087 63.200 0.006 0.000 0.803 105 S HN 0.374 nan 8.310 nan 0.000 0.480 106 N N 0.774 119.453 118.700 -0.035 0.000 2.268 106 N HA 0.111 4.751 4.740 -0.167 0.000 0.204 106 N C -0.507 174.949 175.510 -0.088 0.000 1.124 106 N CA 0.114 53.123 53.050 -0.068 0.000 0.838 106 N CB 0.282 38.714 38.487 -0.091 0.000 0.994 106 N HN 0.340 nan 8.380 nan 0.000 0.489 107 K N 0.509 120.872 120.400 -0.062 0.000 3.117 107 K HA -0.158 4.061 4.320 -0.167 0.000 0.269 107 K C -0.593 175.958 176.600 -0.082 0.000 1.098 107 K CA 0.551 56.801 56.287 -0.062 0.000 0.785 107 K CB -1.587 30.876 32.500 -0.062 0.000 1.242 107 K HN 0.300 nan 8.250 nan 0.000 0.491 108 I N 1.803 122.325 120.570 -0.081 0.000 2.331 108 I HA 0.130 4.199 4.170 -0.167 0.000 0.292 108 I C 0.777 176.883 176.117 -0.019 0.000 0.998 108 I CA -0.854 60.397 61.300 -0.082 0.000 1.267 108 I CB 0.990 38.925 38.000 -0.107 0.000 1.386 108 I HN -0.083 nan 8.210 nan 0.000 0.476 109 K N 6.635 127.031 120.400 -0.008 0.000 2.355 109 K HA 0.425 4.644 4.320 -0.167 0.000 0.270 109 K C -0.481 176.147 176.600 0.046 0.000 1.003 109 K CA -0.015 56.280 56.287 0.013 0.000 0.957 109 K CB 1.035 33.545 32.500 0.017 0.000 0.939 109 K HN 0.498 nan 8.250 nan 0.000 0.482 110 I N 1.441 122.023 120.570 0.020 0.000 2.447 110 I HA 0.324 4.393 4.170 -0.167 0.000 0.287 110 I C -0.486 175.675 176.117 0.074 0.000 1.023 110 I CA -0.666 60.634 61.300 0.001 0.000 1.083 110 I CB 1.955 39.787 38.000 -0.281 0.000 1.245 110 I HN 0.520 nan 8.210 nan 0.000 0.434 111 A N 6.124 129.099 122.820 0.259 0.000 2.414 111 A HA 0.785 5.005 4.320 -0.167 0.000 0.306 111 A C -1.402 176.490 177.584 0.514 0.000 1.054 111 A CA -0.562 51.685 52.037 0.350 0.000 0.724 111 A CB 1.678 20.807 19.000 0.215 0.000 1.267 111 A HN 0.602 nan 8.150 nan 0.000 0.418 112 L N 2.053 123.534 121.223 0.430 0.000 2.281 112 L HA 0.633 4.873 4.340 -0.167 0.000 0.285 112 L C 0.557 177.467 176.870 0.065 0.000 1.074 112 L CA 0.431 55.400 54.840 0.215 0.000 0.817 112 L CB 1.325 43.303 42.059 -0.135 0.000 1.168 112 L HN 0.825 nan 8.230 nan 0.000 0.434 113 A N 3.666 126.483 122.820 -0.004 0.000 3.215 113 A HA 0.508 4.728 4.320 -0.167 0.000 0.320 113 A C -0.027 177.381 177.584 -0.294 0.000 1.084 113 A CA -0.283 51.582 52.037 -0.288 0.000 0.969 113 A CB 0.014 18.585 19.000 -0.714 0.000 1.064 113 A HN 0.589 nan 8.150 nan 0.000 0.513 114 S N -0.003 115.615 115.700 -0.136 0.000 2.525 114 S HA 0.571 4.941 4.470 -0.167 0.000 0.290 114 S C 1.220 175.774 174.600 -0.077 0.000 1.152 114 S CA 0.151 58.303 58.200 -0.080 0.000 1.072 114 S CB 1.354 64.537 63.200 -0.029 0.000 1.027 114 S HN 1.035 nan 8.310 nan 0.000 0.500 115 A N 3.287 126.074 122.820 -0.056 0.000 2.168 115 A HA 0.190 4.410 4.320 -0.167 0.000 0.215 115 A C 1.245 178.818 177.584 -0.017 0.000 1.152 115 A CA 0.510 52.524 52.037 -0.038 0.000 0.716 115 A CB -0.427 18.552 19.000 -0.034 0.000 0.794 115 A HN 0.721 nan 8.150 nan 0.000 0.465 116 S N -0.289 115.409 115.700 -0.003 0.000 2.499 116 S HA 0.237 4.607 4.470 -0.167 0.000 0.275 116 S C 0.895 175.521 174.600 0.043 0.000 1.257 116 S CA -0.461 57.758 58.200 0.033 0.000 1.050 116 S CB 0.531 63.786 63.200 0.092 0.000 0.937 116 S HN 0.447 nan 8.310 nan 0.000 0.490 117 K N 3.479 123.909 120.400 0.051 0.000 2.362 117 K HA 0.040 4.259 4.320 -0.167 0.000 0.200 117 K C 0.957 177.601 176.600 0.072 0.000 1.046 117 K CA 0.616 56.932 56.287 0.049 0.000 0.952 117 K CB -0.001 32.524 32.500 0.042 0.000 0.753 117 K HN 0.540 nan 8.250 nan 0.000 0.466 118 N N 0.475 119.247 118.700 0.121 0.000 2.398 118 N HA -0.020 4.619 4.740 -0.167 0.000 0.188 118 N C 1.492 177.107 175.510 0.174 0.000 1.122 118 N CA 0.325 53.479 53.050 0.174 0.000 0.866 118 N CB 0.499 39.156 38.487 0.282 0.000 0.970 118 N HN 0.255 nan 8.380 nan 0.000 0.462 119 G N 2.627 111.484 108.800 0.095 0.000 2.459 119 G HA2 -0.186 3.674 3.960 -0.167 0.000 0.217 119 G HA3 -0.186 3.674 3.960 -0.167 0.000 0.217 119 G C -0.728 174.163 174.900 -0.014 0.000 1.183 119 G CA 0.575 45.690 45.100 0.024 0.000 0.776 119 G HN 0.302 nan 8.290 nan 0.000 0.552 120 P HA -0.105 nan 4.420 nan 0.000 0.215 120 P C 1.595 178.908 177.300 0.022 0.000 1.153 120 P CA 0.654 63.744 63.100 -0.016 0.000 0.853 120 P CB -0.136 31.571 31.700 0.011 0.000 0.788 121 F N 0.121 120.042 119.950 -0.049 0.000 2.095 121 F HA -0.173 4.253 4.527 -0.168 0.000 0.298 121 F C 1.965 177.727 175.800 -0.063 0.000 1.104 121 F CA 1.484 59.455 58.000 -0.048 0.000 1.232 121 F CB -0.964 38.013 39.000 -0.038 0.000 0.987 121 F HN -0.252 nan 8.300 nan 0.000 0.475 122 L N -0.209 120.966 121.223 -0.079 0.000 2.046 122 L HA -0.241 3.998 4.340 -0.167 0.000 0.208 122 L C 2.496 179.231 176.870 -0.225 0.000 1.077 122 L CA 1.170 55.895 54.840 -0.191 0.000 0.747 122 L CB -0.707 41.322 42.059 -0.050 0.000 0.896 122 L HN 0.224 nan 8.230 nan 0.000 0.432 123 L N -0.853 120.259 121.223 -0.185 0.000 2.083 123 L HA -0.188 4.052 4.340 -0.167 0.000 0.209 123 L C 2.703 179.481 176.870 -0.152 0.000 1.083 123 L CA 0.996 55.730 54.840 -0.176 0.000 0.752 123 L CB -0.576 41.337 42.059 -0.243 0.000 0.899 123 L HN 0.304 nan 8.230 nan 0.000 0.433 124 E N 0.081 120.166 120.200 -0.191 0.000 2.072 124 E HA -0.160 4.090 4.350 -0.167 0.000 0.191 124 E C 2.329 178.784 176.600 -0.241 0.000 0.985 124 E CA 0.778 57.066 56.400 -0.187 0.000 0.801 124 E CB -0.154 29.437 29.700 -0.182 0.000 0.750 124 E HN 0.346 nan 8.360 nan 0.000 0.452 125 R N 0.192 120.452 120.500 -0.399 0.000 2.117 125 R HA -0.041 4.199 4.340 -0.167 0.000 0.243 125 R C 2.135 178.316 176.300 -0.199 0.000 1.143 125 R CA 1.056 56.937 56.100 -0.365 0.000 0.968 125 R CB -0.478 29.529 30.300 -0.487 0.000 0.863 125 R HN 0.293 nan 8.270 nan 0.000 0.444 126 M N 0.490 119.993 119.600 -0.162 0.000 2.495 126 M HA 0.064 4.443 4.480 -0.167 0.000 0.237 126 M C -0.400 175.882 176.300 -0.030 0.000 1.131 126 M CA -0.049 55.198 55.300 -0.088 0.000 1.032 126 M CB 0.053 32.604 32.600 -0.081 0.000 1.513 126 M HN -0.005 nan 8.290 nan 0.000 0.488 127 N N 0.933 119.613 118.700 -0.034 0.000 2.740 127 N HA -0.174 4.466 4.740 -0.167 0.000 0.248 127 N C -0.044 175.535 175.510 0.114 0.000 1.062 127 N CA 0.672 53.733 53.050 0.019 0.000 0.704 127 N CB -1.618 36.884 38.487 0.026 0.000 0.968 127 N HN 0.433 nan 8.380 nan 0.000 0.547 128 L N -1.742 119.551 121.223 0.118 0.000 2.731 128 L HA 0.116 4.355 4.340 -0.167 0.000 0.240 128 L C 1.687 178.746 176.870 0.315 0.000 1.120 128 L CA 0.222 55.238 54.840 0.292 0.000 0.913 128 L CB 0.146 42.337 42.059 0.221 0.000 1.213 128 L HN 0.105 nan 8.230 nan 0.000 0.515 129 T N 0.338 114.963 114.554 0.119 0.000 2.699 129 T HA -0.176 4.074 4.350 -0.167 0.000 0.268 129 T C 1.867 176.639 174.700 0.120 0.000 1.036 129 T CA 1.710 63.864 62.100 0.090 0.000 1.147 129 T CB -0.381 68.486 68.868 -0.002 0.000 0.862 129 T HN 0.533 nan 8.240 nan 0.000 0.446 130 G N -0.519 108.269 108.800 -0.020 0.000 2.559 130 G HA2 -0.137 3.723 3.960 -0.167 0.000 0.216 130 G HA3 -0.137 3.723 3.960 -0.167 0.000 0.216 130 G C 0.994 175.727 174.900 -0.278 0.000 1.126 130 G CA 0.163 45.161 45.100 -0.171 0.000 0.778 130 G HN 0.547 nan 8.290 nan 0.000 0.543 131 Y N -0.929 119.395 120.300 0.039 0.000 2.519 131 Y HA 0.303 4.757 4.550 -0.161 0.000 0.287 131 Y C 0.477 176.223 175.900 -0.257 0.000 1.128 131 Y CA -0.416 57.613 58.100 -0.118 0.000 1.282 131 Y CB 0.138 38.472 38.460 -0.210 0.000 1.027 131 Y HN 0.019 nan 8.280 nan 0.000 0.551 132 F N 1.033 121.001 119.950 0.029 0.000 2.411 132 F HA 0.137 4.561 4.527 -0.172 0.000 0.350 132 F C 1.068 176.869 175.800 0.002 0.000 1.114 132 F CA -0.880 57.125 58.000 0.008 0.000 1.135 132 F CB 0.763 39.755 39.000 -0.013 0.000 1.120 132 F HN 0.034 nan 8.300 nan 0.000 0.495 133 D N 2.230 122.682 120.400 0.087 0.000 2.234 133 D HA 0.124 4.664 4.640 -0.167 0.000 0.205 133 D C 0.498 176.853 176.300 0.091 0.000 0.962 133 D CA 0.773 54.812 54.000 0.064 0.000 0.855 133 D CB 0.405 41.221 40.800 0.027 0.000 0.951 133 D HN 0.445 nan 8.370 nan 0.000 0.500 134 A N 0.074 122.986 122.820 0.153 0.000 2.604 134 A HA 0.631 4.850 4.320 -0.167 0.000 0.295 134 A C -1.475 176.206 177.584 0.162 0.000 1.067 134 A CA -0.609 51.502 52.037 0.123 0.000 0.683 134 A CB 1.359 20.409 19.000 0.083 0.000 1.281 134 A HN 0.009 nan 8.150 nan 0.000 0.407 135 I N 1.656 122.273 120.570 0.079 0.000 2.411 135 I HA 0.489 4.559 4.170 -0.167 0.000 0.284 135 I C 0.589 176.718 176.117 0.021 0.000 1.012 135 I CA -0.546 60.769 61.300 0.025 0.000 1.119 135 I CB 1.812 39.790 38.000 -0.038 0.000 1.261 135 I HN 0.802 nan 8.210 nan 0.000 0.448 136 A N 4.606 127.437 122.820 0.017 0.000 2.451 136 A HA 0.125 4.345 4.320 -0.167 0.000 0.266 136 A C -0.071 177.508 177.584 -0.009 0.000 1.119 136 A CA -0.150 51.893 52.037 0.009 0.000 0.786 136 A CB 0.056 19.052 19.000 -0.006 0.000 1.061 136 A HN 0.697 nan 8.150 nan 0.000 0.503 137 D N 4.301 124.703 120.400 0.004 0.000 2.339 137 D HA 0.176 4.716 4.640 -0.167 0.000 0.256 137 D C -1.284 175.014 176.300 -0.003 0.000 1.214 137 D CA -1.826 52.175 54.000 0.001 0.000 0.877 137 D CB 1.119 41.925 40.800 0.011 0.000 1.111 137 D HN 0.272 nan 8.370 nan 0.000 0.478 138 P HA -0.029 nan 4.420 nan 0.000 0.233 138 P C 0.805 178.106 177.300 0.002 0.000 1.167 138 P CA 0.368 63.462 63.100 -0.012 0.000 0.770 138 P CB 0.246 31.937 31.700 -0.015 0.000 0.837 139 A N 0.293 123.119 122.820 0.009 0.000 2.119 139 A HA -0.081 4.138 4.320 -0.167 0.000 0.216 139 A C 2.157 179.749 177.584 0.013 0.000 1.152 139 A CA 0.939 52.984 52.037 0.014 0.000 0.708 139 A CB -0.590 18.420 19.000 0.017 0.000 0.805 139 A HN 0.047 nan 8.150 nan 0.000 0.460 140 E N 0.215 120.422 120.200 0.011 0.000 2.170 140 E HA 0.003 4.253 4.350 -0.167 0.000 0.191 140 E C 1.040 177.646 176.600 0.011 0.000 0.981 140 E CA 0.833 57.240 56.400 0.013 0.000 0.830 140 E CB -0.470 29.240 29.700 0.018 0.000 0.775 140 E HN 0.541 nan 8.360 nan 0.000 0.470 141 V N -0.701 119.218 119.914 0.008 0.000 2.843 141 V HA 0.246 4.266 4.120 -0.167 0.000 0.305 141 V C 1.223 177.322 176.094 0.008 0.000 1.065 141 V CA 0.371 62.675 62.300 0.007 0.000 1.116 141 V CB 1.254 33.080 31.823 0.005 0.000 0.968 141 V HN 0.061 nan 8.190 nan 0.000 0.487 142 A N 2.881 125.705 122.820 0.008 0.000 2.067 142 A HA 0.665 4.884 4.320 -0.167 0.000 0.217 142 A C 1.234 178.824 177.584 0.009 0.000 1.156 142 A CA 0.919 52.961 52.037 0.007 0.000 0.683 142 A CB -0.319 18.684 19.000 0.005 0.000 0.808 142 A HN 1.956 nan 8.150 nan 0.000 0.455 143 A N -0.122 122.705 122.820 0.012 0.000 2.427 143 A HA 0.624 4.844 4.320 -0.167 0.000 0.298 143 A C 0.029 177.624 177.584 0.018 0.000 1.036 143 A CA 0.102 52.148 52.037 0.015 0.000 0.701 143 A CB 0.941 19.951 19.000 0.016 0.000 1.250 143 A HN 0.719 nan 8.150 nan 0.000 0.412 144 S N 1.620 117.330 115.700 0.017 0.000 2.730 144 S HA 0.605 4.974 4.470 -0.167 0.000 0.284 144 S C -0.097 174.520 174.600 0.028 0.000 1.153 144 S CA -0.808 57.401 58.200 0.016 0.000 0.995 144 S CB 0.514 63.721 63.200 0.011 0.000 1.058 144 S HN 0.648 nan 8.310 nan 0.000 0.552 145 K N 1.932 122.353 120.400 0.036 0.000 2.524 145 K HA 0.106 4.325 4.320 -0.167 0.000 0.279 145 K C -1.651 174.968 176.600 0.032 0.000 0.993 145 K CA -0.887 55.436 56.287 0.061 0.000 1.030 145 K CB 0.071 32.621 32.500 0.083 0.000 0.891 145 K HN 0.506 nan 8.250 nan 0.000 0.488 146 P HA 0.004 nan 4.420 nan 0.000 0.253 146 P C -0.350 176.984 177.300 0.057 0.000 1.260 146 P CA 0.146 63.274 63.100 0.047 0.000 0.800 146 P CB 0.297 32.008 31.700 0.020 0.000 1.162 147 A N 2.729 125.580 122.820 0.053 0.000 2.483 147 A HA 0.234 4.453 4.320 -0.167 0.000 0.238 147 A C -1.075 176.569 177.584 0.099 0.000 1.070 147 A CA -0.883 51.188 52.037 0.057 0.000 0.770 147 A CB -0.323 18.702 19.000 0.041 0.000 1.008 147 A HN 0.064 nan 8.150 nan 0.000 0.497 148 P HA -0.023 nan 4.420 nan 0.000 0.241 148 P C 0.030 177.432 177.300 0.171 0.000 1.191 148 P CA 0.659 63.855 63.100 0.160 0.000 0.771 148 P CB 0.114 31.874 31.700 0.101 0.000 0.929 149 D N 0.546 121.006 120.400 0.100 0.000 2.133 149 D HA -0.192 4.347 4.640 -0.167 0.000 0.195 149 D C 1.791 178.125 176.300 0.055 0.000 0.997 149 D CA 0.982 55.022 54.000 0.066 0.000 0.840 149 D CB -0.957 39.865 40.800 0.037 0.000 0.947 149 D HN 0.137 nan 8.370 nan 0.000 0.452 150 I N -0.555 120.025 120.570 0.017 0.000 2.315 150 I HA -0.184 3.885 4.170 -0.167 0.000 0.248 150 I C 1.632 177.661 176.117 -0.147 0.000 1.117 150 I CA 1.102 62.346 61.300 -0.094 0.000 1.404 150 I CB -0.140 37.745 38.000 -0.192 0.000 1.071 150 I HN -0.074 nan 8.210 nan 0.000 0.419 151 F N 0.069 120.049 119.950 0.050 0.000 2.163 151 F HA -0.103 4.322 4.527 -0.171 0.000 0.297 151 F C 2.298 178.135 175.800 0.063 0.000 1.094 151 F CA 1.360 59.393 58.000 0.055 0.000 1.290 151 F CB -0.491 38.533 39.000 0.041 0.000 1.017 151 F HN -0.029 nan 8.300 nan 0.000 0.483 152 I N -0.063 120.639 120.570 0.220 0.000 2.208 152 I HA -0.333 3.737 4.170 -0.167 0.000 0.245 152 I C 2.646 178.846 176.117 0.138 0.000 1.097 152 I CA 1.276 62.667 61.300 0.152 0.000 1.363 152 I CB -0.775 37.287 38.000 0.104 0.000 1.051 152 I HN 0.107 nan 8.210 nan 0.000 0.413 153 A N 0.703 123.585 122.820 0.104 0.000 1.902 153 A HA -0.130 4.090 4.320 -0.167 0.000 0.217 153 A C 2.554 180.215 177.584 0.129 0.000 1.181 153 A CA 1.778 53.882 52.037 0.111 0.000 0.623 153 A CB -0.807 18.229 19.000 0.060 0.000 0.818 153 A HN 0.430 nan 8.150 nan 0.000 0.443 154 A N -0.053 122.822 122.820 0.091 0.000 1.877 154 A HA 0.146 4.366 4.320 -0.167 0.000 0.216 154 A C 2.524 180.184 177.584 0.126 0.000 1.186 154 A CA 2.180 54.274 52.037 0.096 0.000 0.620 154 A CB -1.067 17.976 19.000 0.072 0.000 0.822 154 A HN 1.045 nan 8.150 nan 0.000 0.443 155 A N -0.859 122.052 122.820 0.151 0.000 1.877 155 A HA -0.187 4.032 4.320 -0.167 0.000 0.216 155 A C 2.038 179.698 177.584 0.128 0.000 1.186 155 A CA 2.161 54.282 52.037 0.139 0.000 0.620 155 A CB -0.970 18.120 19.000 0.151 0.000 0.822 155 A HN 0.792 nan 8.150 nan 0.000 0.443 156 H N 0.133 119.242 119.070 0.065 0.000 2.387 156 H HA 0.011 4.466 4.556 -0.168 0.000 0.299 156 H C 2.008 177.363 175.328 0.046 0.000 1.099 156 H CA 1.853 57.931 56.048 0.051 0.000 1.315 156 H CB -0.273 29.515 29.762 0.044 0.000 1.380 156 H HN 0.378 nan 8.280 nan 0.000 0.513 157 A N 0.327 123.127 122.820 -0.034 0.000 2.070 157 A HA -0.046 4.174 4.320 -0.167 0.000 0.220 157 A C 2.135 179.667 177.584 -0.085 0.000 1.159 157 A CA 1.585 53.571 52.037 -0.086 0.000 0.656 157 A CB -0.578 18.440 19.000 0.030 0.000 0.800 157 A HN 0.514 nan 8.150 nan 0.000 0.453 158 V N -4.522 115.367 119.914 -0.041 0.000 3.376 158 V HA 0.569 4.589 4.120 -0.167 0.000 0.313 158 V C 1.093 177.163 176.094 -0.040 0.000 1.393 158 V CA 0.393 62.679 62.300 -0.023 0.000 1.125 158 V CB -0.818 31.019 31.823 0.024 0.000 1.037 158 V HN 1.375 nan 8.190 nan 0.000 0.440 159 G N 0.347 109.097 108.800 -0.084 0.000 2.198 159 G HA2 -0.182 3.677 3.960 -0.167 0.000 0.260 159 G HA3 -0.182 3.677 3.960 -0.167 0.000 0.260 159 G C -0.095 174.805 174.900 -0.000 0.000 1.025 159 G CA 0.330 45.394 45.100 -0.060 0.000 0.769 159 G HN 0.985 nan 8.290 nan 0.000 0.507 160 V N 0.005 119.935 119.914 0.027 0.000 2.604 160 V HA 0.826 4.845 4.120 -0.167 0.000 0.305 160 V C 0.770 176.912 176.094 0.080 0.000 1.043 160 V CA -0.633 61.695 62.300 0.048 0.000 0.888 160 V CB 1.791 33.639 31.823 0.042 0.000 0.995 160 V HN 1.196 nan 8.190 nan 0.000 0.429 161 A N 5.720 128.590 122.820 0.083 0.000 2.511 161 A HA 0.438 4.657 4.320 -0.167 0.000 0.242 161 A C -1.425 176.225 177.584 0.110 0.000 1.069 161 A CA -0.752 51.343 52.037 0.098 0.000 0.763 161 A CB -0.027 19.028 19.000 0.091 0.000 1.001 161 A HN 0.726 nan 8.150 nan 0.000 0.498 162 P HA -0.204 nan 4.420 nan 0.000 0.216 162 P C 1.664 179.039 177.300 0.126 0.000 1.150 162 P CA 2.121 65.290 63.100 0.116 0.000 0.843 162 P CB 0.018 31.779 31.700 0.103 0.000 0.787 163 S N -1.316 114.458 115.700 0.123 0.000 2.507 163 S HA -0.095 4.274 4.470 -0.167 0.000 0.235 163 S C 1.305 176.073 174.600 0.281 0.000 0.988 163 S CA 0.927 59.216 58.200 0.148 0.000 0.944 163 S CB -0.758 62.501 63.200 0.099 0.000 0.762 163 S HN 0.101 nan 8.310 nan 0.000 0.526 164 E N 1.316 121.669 120.200 0.255 0.000 2.496 164 E HA 0.378 4.628 4.350 -0.167 0.000 0.200 164 E C -0.575 176.108 176.600 0.139 0.000 1.016 164 E CA -0.056 56.520 56.400 0.292 0.000 0.962 164 E CB 0.727 30.526 29.700 0.165 0.000 1.071 164 E HN 0.422 nan 8.360 nan 0.000 0.457 165 S N 0.265 116.074 115.700 0.182 0.000 2.566 165 S HA 0.584 4.953 4.470 -0.167 0.000 0.298 165 S C 0.120 174.752 174.600 0.054 0.000 1.083 165 S CA -0.606 57.634 58.200 0.066 0.000 0.978 165 S CB 1.887 65.139 63.200 0.087 0.000 1.073 165 S HN 0.078 nan 8.310 nan 0.000 0.491 166 I N 1.641 122.130 120.570 -0.135 0.000 2.412 166 I HA 0.535 4.604 4.170 -0.167 0.000 0.296 166 I C 0.602 176.601 176.117 -0.196 0.000 0.987 166 I CA -0.484 60.691 61.300 -0.208 0.000 1.180 166 I CB 1.636 39.327 38.000 -0.515 0.000 1.340 166 I HN 0.713 nan 8.210 nan 0.000 0.455 167 G N 6.729 115.412 108.800 -0.195 0.000 2.415 167 G HA2 0.704 4.563 3.960 -0.167 0.000 0.327 167 G HA3 0.704 4.563 3.960 -0.167 0.000 0.327 167 G C -0.957 173.808 174.900 -0.224 0.000 1.182 167 G CA -0.523 44.458 45.100 -0.197 0.000 0.924 167 G HN 0.426 nan 8.290 nan 0.000 0.470 168 L N 1.999 123.097 121.223 -0.209 0.000 2.305 168 L HA 0.622 4.862 4.340 -0.167 0.000 0.284 168 L C -0.376 176.523 176.870 0.047 0.000 1.013 168 L CA -0.740 53.971 54.840 -0.215 0.000 0.819 168 L CB 1.827 43.519 42.059 -0.612 0.000 1.227 168 L HN 0.330 nan 8.230 nan 0.000 0.417 169 E N 2.047 122.322 120.200 0.124 0.000 2.390 169 E HA 0.169 4.418 4.350 -0.167 0.000 0.277 169 E C -0.915 175.789 176.600 0.173 0.000 0.939 169 E CA -0.302 56.197 56.400 0.166 0.000 0.769 169 E CB 2.795 32.560 29.700 0.109 0.000 1.251 169 E HN 0.699 nan 8.360 nan 0.000 0.450 170 D N -0.626 119.873 120.400 0.165 0.000 2.433 170 D HA 0.012 4.551 4.640 -0.167 0.000 0.211 170 D C 0.160 176.510 176.300 0.083 0.000 1.114 170 D CA -0.077 54.001 54.000 0.130 0.000 0.837 170 D CB 0.393 41.290 40.800 0.162 0.000 0.984 170 D HN 0.164 nan 8.370 nan 0.000 0.505 171 S N -0.941 114.804 115.700 0.076 0.000 2.566 171 S HA 0.310 4.680 4.470 -0.167 0.000 0.298 171 S C 0.927 175.540 174.600 0.021 0.000 1.083 171 S CA -0.637 57.588 58.200 0.042 0.000 0.978 171 S CB 2.724 65.953 63.200 0.048 0.000 1.073 171 S HN -0.095 nan 8.310 nan 0.000 0.491 172 Q N 1.254 121.051 119.800 -0.005 0.000 2.061 172 Q HA -0.109 4.131 4.340 -0.167 0.000 0.204 172 Q C 2.444 178.440 176.000 -0.008 0.000 0.984 172 Q CA 1.890 57.683 55.803 -0.016 0.000 0.846 172 Q CB -0.596 28.121 28.738 -0.035 0.000 0.902 172 Q HN 0.945 nan 8.270 nan 0.000 0.421 173 A N 0.784 123.601 122.820 -0.005 0.000 1.902 173 A HA -0.113 4.106 4.320 -0.167 0.000 0.217 173 A C 2.284 179.897 177.584 0.049 0.000 1.181 173 A CA 1.663 53.706 52.037 0.010 0.000 0.623 173 A CB -1.156 17.845 19.000 0.002 0.000 0.818 173 A HN 0.492 nan 8.150 nan 0.000 0.443 174 G N -0.209 108.638 108.800 0.078 0.000 2.408 174 G HA2 -0.099 3.760 3.960 -0.167 0.000 0.217 174 G HA3 -0.099 3.760 3.960 -0.167 0.000 0.217 174 G C 1.398 176.314 174.900 0.027 0.000 1.150 174 G CA 0.959 46.150 45.100 0.152 0.000 0.776 174 G HN 0.354 nan 8.290 nan 0.000 0.542 175 I N 0.819 121.383 120.570 -0.011 0.000 2.226 175 I HA -0.172 3.898 4.170 -0.167 0.000 0.245 175 I C 2.711 178.778 176.117 -0.083 0.000 1.100 175 I CA 1.392 62.651 61.300 -0.068 0.000 1.374 175 I CB -0.894 37.084 38.000 -0.038 0.000 1.057 175 I HN 0.240 nan 8.210 nan 0.000 0.413 176 Q N 1.255 121.031 119.800 -0.041 0.000 2.084 176 Q HA -0.095 4.144 4.340 -0.167 0.000 0.202 176 Q C 2.255 178.234 176.000 -0.034 0.000 0.978 176 Q CA 2.219 58.001 55.803 -0.034 0.000 0.844 176 Q CB -0.322 28.408 28.738 -0.013 0.000 0.898 176 Q HN 0.449 nan 8.270 nan 0.000 0.426 177 A N 0.146 122.965 122.820 -0.002 0.000 1.908 177 A HA -0.163 4.056 4.320 -0.167 0.000 0.218 177 A C 2.134 179.655 177.584 -0.106 0.000 1.181 177 A CA 1.587 53.656 52.037 0.054 0.000 0.627 177 A CB -0.772 18.386 19.000 0.264 0.000 0.818 177 A HN 0.477 nan 8.150 nan 0.000 0.445 178 I N -0.573 119.761 120.570 -0.394 0.000 2.179 178 I HA -0.287 3.783 4.170 -0.167 0.000 0.242 178 I C 2.492 178.464 176.117 -0.241 0.000 1.088 178 I CA 1.696 62.654 61.300 -0.569 0.000 1.357 178 I CB -0.335 37.270 38.000 -0.659 0.000 1.051 178 I HN 0.280 nan 8.210 nan 0.000 0.409 179 K N 0.583 120.886 120.400 -0.162 0.000 2.044 179 K HA -0.232 3.987 4.320 -0.167 0.000 0.210 179 K C 1.574 178.137 176.600 -0.061 0.000 1.049 179 K CA 1.884 58.114 56.287 -0.095 0.000 0.927 179 K CB -0.251 32.207 32.500 -0.071 0.000 0.713 179 K HN 0.289 nan 8.250 nan 0.000 0.443 180 D N -0.204 120.170 120.400 -0.044 0.000 2.347 180 D HA -0.065 4.475 4.640 -0.167 0.000 0.215 180 D C 1.832 178.135 176.300 0.005 0.000 0.976 180 D CA 0.885 54.877 54.000 -0.013 0.000 0.884 180 D CB 0.088 40.889 40.800 0.002 0.000 0.915 180 D HN 0.217 nan 8.370 nan 0.000 0.526 181 S N -0.898 114.803 115.700 0.001 0.000 2.461 181 S HA 0.142 4.512 4.470 -0.167 0.000 0.228 181 S C 1.857 176.473 174.600 0.028 0.000 1.005 181 S CA 1.056 59.279 58.200 0.038 0.000 0.942 181 S CB 0.345 63.589 63.200 0.074 0.000 0.776 181 S HN 0.269 nan 8.310 nan 0.000 0.514 182 G N 0.757 109.556 108.800 -0.001 0.000 2.213 182 G HA2 -0.069 3.790 3.960 -0.167 0.000 0.226 182 G HA3 -0.069 3.790 3.960 -0.167 0.000 0.226 182 G C 0.322 175.230 174.900 0.013 0.000 0.992 182 G CA 0.008 45.111 45.100 0.006 0.000 0.632 182 G HN 1.226 nan 8.290 nan 0.000 0.511 183 A N -0.206 122.615 122.820 0.002 0.000 2.327 183 A HA 0.733 4.952 4.320 -0.167 0.000 0.255 183 A C 0.217 177.785 177.584 -0.028 0.000 1.099 183 A CA 0.282 52.328 52.037 0.016 0.000 0.801 183 A CB 0.690 19.679 19.000 -0.018 0.000 1.062 183 A HN 1.400 nan 8.150 nan 0.000 0.496 184 L N 2.405 123.641 121.223 0.021 0.000 2.264 184 L HA 0.480 4.720 4.340 -0.167 0.000 0.289 184 L C -2.168 174.651 176.870 -0.085 0.000 1.044 184 L CA -1.784 53.041 54.840 -0.023 0.000 0.807 184 L CB 1.240 43.332 42.059 0.055 0.000 1.192 184 L HN 0.418 nan 8.230 nan 0.000 0.425 185 P HA 0.330 nan 4.420 nan 0.000 0.288 185 P C -1.075 176.187 177.300 -0.064 0.000 1.267 185 P CA -0.157 62.870 63.100 -0.121 0.000 0.815 185 P CB 1.257 32.884 31.700 -0.122 0.000 0.989 186 I N 2.093 122.643 120.570 -0.034 0.000 2.439 186 I HA 0.391 4.461 4.170 -0.167 0.000 0.283 186 I C 0.837 177.058 176.117 0.174 0.000 1.023 186 I CA -0.642 60.710 61.300 0.087 0.000 1.100 186 I CB 1.980 40.077 38.000 0.161 0.000 1.238 186 I HN 0.323 nan 8.210 nan 0.000 0.445 187 G N 4.419 113.297 108.800 0.131 0.000 2.476 187 G HA2 0.513 4.372 3.960 -0.167 0.000 0.286 187 G HA3 0.513 4.372 3.960 -0.167 0.000 0.286 187 G C -1.046 173.918 174.900 0.106 0.000 1.177 187 G CA -0.421 44.752 45.100 0.122 0.000 0.870 187 G HN 0.366 nan 8.290 nan 0.000 0.528 188 V N 1.443 121.410 119.914 0.088 0.000 2.444 188 V HA 0.888 4.907 4.120 -0.167 0.000 0.294 188 V C 0.419 176.495 176.094 -0.030 0.000 1.022 188 V CA 1.082 63.351 62.300 -0.052 0.000 0.850 188 V CB 0.872 32.625 31.823 -0.118 0.000 0.992 188 V HN 1.870 nan 8.190 nan 0.000 0.426 189 G N 6.774 115.528 108.800 -0.077 0.000 2.334 189 G HA2 0.119 3.979 3.960 -0.167 0.000 0.249 189 G HA3 0.119 3.979 3.960 -0.167 0.000 0.249 189 G C -1.175 173.684 174.900 -0.068 0.000 1.327 189 G CA -0.895 44.172 45.100 -0.056 0.000 0.979 189 G HN 0.769 nan 8.290 nan 0.000 0.471 190 R N 1.421 121.891 120.500 -0.049 0.000 2.312 190 R HA 0.398 4.638 4.340 -0.167 0.000 0.311 190 R C -1.581 174.695 176.300 -0.041 0.000 1.004 190 R CA -1.406 54.664 56.100 -0.049 0.000 0.902 190 R CB 2.182 32.458 30.300 -0.040 0.000 1.073 190 R HN 0.303 nan 8.270 nan 0.000 0.457 191 P HA -0.155 nan 4.420 nan 0.000 0.219 191 P C 0.253 177.537 177.300 -0.028 0.000 1.146 191 P CA 1.217 64.297 63.100 -0.033 0.000 0.808 191 P CB 0.409 32.089 31.700 -0.034 0.000 0.779 192 E N -0.001 120.182 120.200 -0.028 0.000 2.160 192 E HA -0.165 4.084 4.350 -0.167 0.000 0.195 192 E C 1.669 178.255 176.600 -0.025 0.000 0.991 192 E CA 1.373 57.758 56.400 -0.024 0.000 0.810 192 E CB -0.519 29.167 29.700 -0.023 0.000 0.742 192 E HN 0.357 nan 8.360 nan 0.000 0.466 193 D N -0.856 119.527 120.400 -0.028 0.000 2.262 193 D HA 0.054 4.593 4.640 -0.167 0.000 0.212 193 D C 1.639 177.923 176.300 -0.027 0.000 0.964 193 D CA 0.611 54.594 54.000 -0.029 0.000 0.875 193 D CB 0.253 41.034 40.800 -0.032 0.000 0.996 193 D HN 0.183 nan 8.370 nan 0.000 0.497 194 L N -0.306 120.902 121.223 -0.023 0.000 2.590 194 L HA 0.339 4.579 4.340 -0.167 0.000 0.227 194 L C 0.844 177.702 176.870 -0.020 0.000 1.099 194 L CA 0.011 54.840 54.840 -0.019 0.000 0.872 194 L CB 0.504 42.556 42.059 -0.012 0.000 1.088 194 L HN 0.019 nan 8.230 nan 0.000 0.479 195 G N 1.378 110.165 108.800 -0.022 0.000 2.587 195 G HA2 -0.166 3.694 3.960 -0.167 0.000 0.686 195 G HA3 -0.166 3.694 3.960 -0.167 0.000 0.686 195 G C -0.502 174.386 174.900 -0.021 0.000 1.236 195 G CA -0.143 44.944 45.100 -0.022 0.000 0.820 195 G HN 0.247 nan 8.290 nan 0.000 0.645 196 D N -0.689 119.699 120.400 -0.020 0.000 2.342 196 D HA 0.105 4.645 4.640 -0.167 0.000 0.221 196 D C 1.034 177.322 176.300 -0.019 0.000 1.101 196 D CA 0.978 54.966 54.000 -0.019 0.000 0.837 196 D CB 0.201 40.990 40.800 -0.018 0.000 0.938 196 D HN 0.541 nan 8.370 nan 0.000 0.508 197 D N 0.605 120.992 120.400 -0.021 0.000 2.398 197 D HA 0.023 4.563 4.640 -0.167 0.000 0.210 197 D C 0.971 177.254 176.300 -0.028 0.000 1.094 197 D CA -0.252 53.733 54.000 -0.025 0.000 0.839 197 D CB 0.469 41.254 40.800 -0.027 0.000 0.963 197 D HN 0.329 nan 8.370 nan 0.000 0.506 198 I N -1.721 118.835 120.570 -0.024 0.000 3.206 198 I HA 0.494 4.563 4.170 -0.167 0.000 0.313 198 I C -0.361 175.753 176.117 -0.006 0.000 1.103 198 I CA -1.334 59.952 61.300 -0.023 0.000 0.985 198 I CB 1.456 39.439 38.000 -0.028 0.000 1.240 198 I HN -0.377 nan 8.210 nan 0.000 0.464 199 V N 4.245 124.163 119.914 0.006 0.000 2.521 199 V HA 0.226 4.246 4.120 -0.167 0.000 0.286 199 V C 0.344 176.476 176.094 0.064 0.000 1.034 199 V CA 0.091 62.421 62.300 0.050 0.000 1.045 199 V CB 0.392 32.258 31.823 0.072 0.000 0.974 199 V HN 0.368 nan 8.190 nan 0.000 0.480 200 I N 5.944 126.539 120.570 0.042 0.000 2.545 200 I HA 0.525 4.594 4.170 -0.167 0.000 0.292 200 I C -0.149 175.922 176.117 -0.078 0.000 1.040 200 I CA -0.533 60.765 61.300 -0.003 0.000 1.068 200 I CB 2.008 39.989 38.000 -0.032 0.000 1.251 200 I HN 0.475 nan 8.210 nan 0.000 0.424 201 V N 4.500 124.317 119.914 -0.161 0.000 2.815 201 V HA 0.643 4.662 4.120 -0.167 0.000 0.314 201 V C -2.189 173.673 176.094 -0.387 0.000 1.064 201 V CA -1.550 60.506 62.300 -0.405 0.000 0.952 201 V CB 1.884 33.400 31.823 -0.511 0.000 1.020 201 V HN 0.557 nan 8.190 nan 0.000 0.439 202 P HA 0.128 nan 4.420 nan 0.000 0.230 202 P C -0.249 176.919 177.300 -0.220 0.000 1.168 202 P CA 1.035 63.969 63.100 -0.276 0.000 0.793 202 P CB 0.021 31.578 31.700 -0.238 0.000 0.851 203 D N -3.572 116.689 120.400 -0.232 0.000 2.639 203 D HA 0.125 4.665 4.640 -0.167 0.000 0.271 203 D C 0.606 176.752 176.300 -0.257 0.000 1.254 203 D CA -0.602 53.268 54.000 -0.217 0.000 0.810 203 D CB 0.023 40.734 40.800 -0.148 0.000 1.351 203 D HN -0.279 nan 8.370 nan 0.000 0.427 204 T N -2.349 112.032 114.554 -0.288 0.000 3.072 204 T HA -0.088 4.162 4.350 -0.167 0.000 0.266 204 T C 1.759 176.419 174.700 -0.067 0.000 1.127 204 T CA 1.030 62.997 62.100 -0.222 0.000 1.107 204 T CB -0.634 68.253 68.868 0.032 0.000 0.910 204 T HN 0.491 nan 8.240 nan 0.000 0.513 205 S N 1.452 117.104 115.700 -0.080 0.000 2.419 205 S HA -0.239 4.130 4.470 -0.167 0.000 0.235 205 S C 1.838 176.351 174.600 -0.144 0.000 1.019 205 S CA 0.788 58.936 58.200 -0.086 0.000 0.982 205 S CB -1.044 62.074 63.200 -0.137 0.000 0.789 205 S HN 0.722 nan 8.310 nan 0.000 0.490 206 H N -0.304 118.645 119.070 -0.202 0.000 2.524 206 H HA 0.061 4.502 4.556 -0.192 0.000 0.282 206 H C -0.132 175.160 175.328 -0.059 0.000 1.016 206 H CA 0.683 56.568 56.048 -0.272 0.000 1.270 206 H CB -0.182 29.298 29.762 -0.471 0.000 1.394 206 H HN 0.597 nan 8.280 nan 0.000 0.568 207 Y N 2.774 123.146 120.300 0.119 0.000 2.568 207 Y HA 0.035 4.500 4.550 -0.142 0.000 0.338 207 Y C 0.763 176.748 175.900 0.142 0.000 1.245 207 Y CA -0.779 57.422 58.100 0.168 0.000 1.667 207 Y CB -0.059 38.486 38.460 0.142 0.000 1.568 207 Y HN 0.017 nan 8.280 nan 0.000 0.471 208 T N -1.636 113.107 114.554 0.316 0.000 2.925 208 T HA 0.183 4.433 4.350 -0.167 0.000 0.285 208 T C 0.728 175.566 174.700 0.230 0.000 1.021 208 T CA -1.018 61.212 62.100 0.217 0.000 1.042 208 T CB 1.874 70.837 68.868 0.158 0.000 1.037 208 T HN 0.407 nan 8.240 nan 0.000 0.481 209 L N 1.400 122.727 121.223 0.173 0.000 2.079 209 L HA -0.092 4.147 4.340 -0.167 0.000 0.210 209 L C 2.507 179.490 176.870 0.188 0.000 1.081 209 L CA 1.924 56.871 54.840 0.180 0.000 0.752 209 L CB -1.082 41.053 42.059 0.128 0.000 0.896 209 L HN 0.823 nan 8.230 nan 0.000 0.433 210 E N -0.644 119.657 120.200 0.168 0.000 2.070 210 E HA -0.330 3.920 4.350 -0.167 0.000 0.197 210 E C 2.242 178.975 176.600 0.221 0.000 1.004 210 E CA 1.924 58.423 56.400 0.165 0.000 0.805 210 E CB -1.303 28.481 29.700 0.139 0.000 0.744 210 E HN 0.557 nan 8.360 nan 0.000 0.451 211 F N 1.379 121.393 119.950 0.107 0.000 2.206 211 F HA -0.050 4.384 4.527 -0.156 0.000 0.298 211 F C 2.085 177.956 175.800 0.119 0.000 1.090 211 F CA 0.589 58.657 58.000 0.114 0.000 1.323 211 F CB -0.195 38.882 39.000 0.128 0.000 1.028 211 F HN -0.105 nan 8.300 nan 0.000 0.492 212 L N 0.730 121.972 121.223 0.031 0.000 2.042 212 L HA -0.231 4.009 4.340 -0.167 0.000 0.210 212 L C 2.349 179.230 176.870 0.018 0.000 1.076 212 L CA 1.797 56.554 54.840 -0.139 0.000 0.749 212 L CB -1.042 40.910 42.059 -0.179 0.000 0.893 212 L HN 0.056 nan 8.230 nan 0.000 0.432 213 K N -0.776 119.752 120.400 0.213 0.000 2.057 213 K HA -0.221 3.999 4.320 -0.167 0.000 0.207 213 K C 2.074 178.765 176.600 0.151 0.000 1.049 213 K CA 1.407 57.855 56.287 0.267 0.000 0.931 213 K CB -0.187 32.421 32.500 0.181 0.000 0.714 213 K HN 0.359 nan 8.250 nan 0.000 0.440 214 E N 0.886 121.113 120.200 0.045 0.000 2.070 214 E HA -0.208 4.041 4.350 -0.167 0.000 0.197 214 E C 1.918 178.471 176.600 -0.080 0.000 1.004 214 E CA 1.461 57.862 56.400 0.001 0.000 0.805 214 E CB 0.123 29.845 29.700 0.036 0.000 0.744 214 E HN 0.043 nan 8.360 nan 0.000 0.451 215 V N 0.823 120.581 119.914 -0.261 0.000 2.307 215 V HA -0.227 3.793 4.120 -0.167 0.000 0.245 215 V C 2.086 178.150 176.094 -0.050 0.000 1.045 215 V CA 1.814 63.964 62.300 -0.249 0.000 1.024 215 V CB -0.798 30.756 31.823 -0.449 0.000 0.651 215 V HN 0.542 nan 8.190 nan 0.000 0.449 216 W N 0.095 121.314 121.300 -0.136 0.000 2.358 216 W HA -0.158 4.400 4.660 -0.170 0.000 0.303 216 W C 2.115 178.629 176.519 -0.008 0.000 1.208 216 W CA 1.390 58.714 57.345 -0.035 0.000 1.274 216 W CB -0.060 29.479 29.460 0.131 0.000 1.138 216 W HN 0.193 nan 8.180 nan 0.000 0.515 217 L N 0.179 121.504 121.223 0.170 0.000 2.093 217 L HA -0.102 4.138 4.340 -0.167 0.000 0.208 217 L C 0.819 177.673 176.870 -0.027 0.000 1.085 217 L CA 1.982 56.867 54.840 0.074 0.000 0.755 217 L CB -1.114 41.005 42.059 0.100 0.000 0.904 217 L HN 0.178 nan 8.230 nan 0.000 0.435 218 Q N 0.000 119.775 119.800 -0.041 0.000 2.315 218 Q HA 0.000 4.240 4.340 -0.167 0.000 0.214 218 Q CA 0.000 55.761 55.803 -0.069 0.000 1.022 218 Q CB 0.000 28.684 28.738 -0.090 0.000 1.108 218 Q HN 0.000 nan 8.270 nan 0.000 0.481