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 3mx9_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQINPNQ SSKFKHRLRL TFYVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDSG SVSQYVLSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXSNKEFL DATA SEQUENCE LYLAGFVDSD GSIIAQIKPR QSNKFKHQLS LTFAVTQKTQ RRWFLDKLVD DATA SEQUENCE EIGVGYVYDS GSVSDYRLSE IKPLHNFLTQ LQPFLKLKQK QANLVLKIIE DATA SEQUENCE QLPSAKESPD KFLEVCTWVD QIAALNDSKT RKTTSETVRA VLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.462 175.510 -0.081 0.000 1.280 2 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 2 N CB 0.000 38.491 38.487 0.007 0.000 1.341 3 T N 1.112 115.574 114.554 -0.154 0.000 2.884 3 T HA 0.190 4.539 4.350 -0.002 0.000 0.298 3 T C 0.597 175.013 174.700 -0.473 0.000 0.998 3 T CA -0.033 61.870 62.100 -0.328 0.000 1.124 3 T CB 1.278 69.853 68.868 -0.487 0.000 0.931 3 T HN 0.201 nan 8.240 nan 0.000 0.531 4 K N 2.404 122.594 120.400 -0.350 0.000 2.183 4 K HA 0.321 4.640 4.320 -0.002 0.000 0.274 4 K C -1.212 175.212 176.600 -0.293 0.000 1.009 4 K CA -0.613 55.520 56.287 -0.257 0.000 0.888 4 K CB 0.498 32.947 32.500 -0.086 0.000 1.078 4 K HN 0.513 nan 8.250 nan 0.000 0.459 5 Y N 2.210 122.573 120.300 0.106 0.000 2.334 5 Y HA 0.203 4.752 4.550 -0.001 0.000 0.328 5 Y C 0.454 176.445 175.900 0.151 0.000 1.130 5 Y CA -0.924 57.252 58.100 0.126 0.000 1.163 5 Y CB 0.802 39.446 38.460 0.307 0.000 1.207 5 Y HN 0.579 nan 8.280 nan 0.000 0.471 6 N N 2.470 121.332 118.700 0.271 0.000 2.407 6 N HA -0.062 4.677 4.740 -0.002 0.000 0.250 6 N C 1.196 176.860 175.510 0.256 0.000 1.236 6 N CA 0.073 53.248 53.050 0.207 0.000 0.879 6 N CB 0.704 39.279 38.487 0.147 0.000 1.088 6 N HN 0.688 nan 8.380 nan 0.000 0.450 7 K N 2.231 122.724 120.400 0.154 0.000 2.026 7 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 7 K C 0.919 177.494 176.600 -0.042 0.000 1.048 7 K CA 1.333 57.657 56.287 0.062 0.000 0.929 7 K CB 0.126 32.657 32.500 0.050 0.000 0.713 7 K HN 0.531 nan 8.250 nan 0.000 0.439 8 E N -0.350 119.867 120.200 0.028 0.000 2.110 8 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 8 E C 1.835 178.482 176.600 0.077 0.000 0.988 8 E CA 1.181 57.593 56.400 0.020 0.000 0.804 8 E CB -0.202 29.535 29.700 0.062 0.000 0.745 8 E HN 0.325 nan 8.360 nan 0.000 0.458 9 F N 1.385 121.337 119.950 0.004 0.000 2.134 9 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 9 F C 1.892 177.718 175.800 0.044 0.000 1.097 9 F CA 1.252 59.268 58.000 0.027 0.000 1.264 9 F CB -0.135 38.890 39.000 0.042 0.000 1.001 9 F HN -0.104 nan 8.300 nan 0.000 0.479 10 L N -0.507 120.689 121.223 -0.045 0.000 2.201 10 L HA -0.184 4.155 4.340 -0.002 0.000 0.212 10 L C 2.273 178.987 176.870 -0.259 0.000 1.105 10 L CA 0.119 54.861 54.840 -0.162 0.000 0.775 10 L CB -0.614 41.503 42.059 0.096 0.000 0.913 10 L HN 0.230 nan 8.230 nan 0.000 0.440 11 L N -1.020 119.991 121.223 -0.353 0.000 2.023 11 L HA -0.219 4.120 4.340 -0.002 0.000 0.205 11 L C 2.414 179.249 176.870 -0.058 0.000 1.073 11 L CA 1.839 56.498 54.840 -0.301 0.000 0.745 11 L CB -1.241 40.642 42.059 -0.294 0.000 0.900 11 L HN 0.207 nan 8.230 nan 0.000 0.435 12 Y N -0.272 119.934 120.300 -0.156 0.000 2.097 12 Y HA -0.295 4.254 4.550 -0.002 0.000 0.282 12 Y C 2.528 178.370 175.900 -0.096 0.000 1.152 12 Y CA 1.750 59.787 58.100 -0.106 0.000 1.136 12 Y CB -0.254 38.166 38.460 -0.067 0.000 0.975 12 Y HN 0.138 nan 8.280 nan 0.000 0.498 13 L N 0.881 122.100 121.223 -0.006 0.000 2.079 13 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 13 L C 2.405 179.266 176.870 -0.014 0.000 1.081 13 L CA 2.065 56.864 54.840 -0.067 0.000 0.752 13 L CB -1.358 40.469 42.059 -0.387 0.000 0.896 13 L HN 0.335 nan 8.230 nan 0.000 0.433 14 A N -0.811 122.001 122.820 -0.013 0.000 1.972 14 A HA -0.030 4.289 4.320 -0.002 0.000 0.219 14 A C 2.319 179.926 177.584 0.039 0.000 1.169 14 A CA 1.419 53.522 52.037 0.110 0.000 0.635 14 A CB -1.370 17.797 19.000 0.278 0.000 0.810 14 A HN 0.516 nan 8.150 nan 0.000 0.446 15 G N -1.523 107.102 108.800 -0.292 0.000 2.394 15 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.214 15 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.214 15 G C 1.446 176.193 174.900 -0.255 0.000 1.176 15 G CA 0.981 45.664 45.100 -0.695 0.000 0.786 15 G HN 0.435 nan 8.290 nan 0.000 0.533 16 F N 0.963 120.674 119.950 -0.398 0.000 2.171 16 F HA -0.064 4.462 4.527 -0.002 0.000 0.300 16 F C 2.735 178.478 175.800 -0.095 0.000 1.090 16 F CA 1.092 58.931 58.000 -0.269 0.000 1.293 16 F CB -0.041 38.840 39.000 -0.198 0.000 1.013 16 F HN -0.000 nan 8.300 nan 0.000 0.486 17 V N 0.104 120.127 119.914 0.181 0.000 2.295 17 V HA -0.305 3.814 4.120 -0.002 0.000 0.246 17 V C 2.054 178.207 176.094 0.097 0.000 1.049 17 V CA 2.202 64.630 62.300 0.213 0.000 1.024 17 V CB -0.624 31.424 31.823 0.375 0.000 0.648 17 V HN 0.247 nan 8.190 nan 0.000 0.447 18 D N 0.341 120.804 120.400 0.105 0.000 2.158 18 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 18 D C 2.018 178.351 176.300 0.055 0.000 0.995 18 D CA 1.722 55.800 54.000 0.131 0.000 0.846 18 D CB -0.496 40.440 40.800 0.226 0.000 0.941 18 D HN 0.493 nan 8.370 nan 0.000 0.456 19 G N 0.255 108.964 108.800 -0.152 0.000 2.547 19 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.214 19 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.214 19 G C 1.136 175.754 174.900 -0.469 0.000 1.254 19 G CA 0.540 45.314 45.100 -0.544 0.000 0.817 19 G HN 0.098 nan 8.290 nan 0.000 0.551 20 D N 0.482 120.535 120.400 -0.577 0.000 2.349 20 D HA 0.198 4.837 4.640 -0.002 0.000 0.214 20 D C 1.377 177.556 176.300 -0.203 0.000 1.063 20 D CA 0.173 53.908 54.000 -0.441 0.000 0.847 20 D CB 0.471 40.890 40.800 -0.635 0.000 0.933 20 D HN 0.261 nan 8.370 nan 0.000 0.513 21 G N -0.455 108.281 108.800 -0.106 0.000 2.547 21 G HA2 0.436 4.395 3.960 -0.002 0.000 0.291 21 G HA3 0.436 4.395 3.960 -0.002 0.000 0.291 21 G C -0.561 174.343 174.900 0.006 0.000 1.211 21 G CA -0.215 44.881 45.100 -0.007 0.000 0.950 21 G HN 0.025 nan 8.290 nan 0.000 0.504 22 S N -1.038 114.686 115.700 0.040 0.000 2.572 22 S HA 0.520 4.989 4.470 -0.002 0.000 0.274 22 S C -0.914 173.805 174.600 0.198 0.000 1.150 22 S CA -0.583 57.671 58.200 0.089 0.000 0.944 22 S CB 0.783 64.007 63.200 0.040 0.000 1.071 22 S HN 0.430 nan 8.310 nan 0.000 0.479 23 I N 5.435 126.128 120.570 0.204 0.000 2.382 23 I HA 0.522 4.691 4.170 -0.002 0.000 0.286 23 I C -0.831 175.392 176.117 0.178 0.000 1.002 23 I CA -0.472 60.972 61.300 0.240 0.000 1.135 23 I CB 1.341 39.476 38.000 0.224 0.000 1.288 23 I HN 0.482 nan 8.210 nan 0.000 0.448 24 I N 5.227 125.913 120.570 0.193 0.000 2.647 24 I HA 0.701 4.870 4.170 -0.002 0.000 0.295 24 I C -0.311 175.890 176.117 0.141 0.000 1.078 24 I CA -0.614 60.782 61.300 0.161 0.000 1.048 24 I CB 2.316 40.441 38.000 0.208 0.000 1.239 24 I HN 0.583 nan 8.210 nan 0.000 0.421 25 A N 5.534 128.421 122.820 0.111 0.000 2.356 25 A HA 0.821 5.140 4.320 -0.002 0.000 0.310 25 A C -1.097 176.533 177.584 0.076 0.000 1.075 25 A CA -0.496 51.599 52.037 0.097 0.000 0.746 25 A CB 1.523 20.579 19.000 0.094 0.000 1.221 25 A HN 0.719 nan 8.150 nan 0.000 0.443 26 Q N 1.049 120.893 119.800 0.072 0.000 2.397 26 Q HA 0.572 4.911 4.340 -0.002 0.000 0.275 26 Q C -1.361 174.668 176.000 0.049 0.000 1.090 26 Q CA -0.569 55.270 55.803 0.060 0.000 0.809 26 Q CB 2.786 31.571 28.738 0.078 0.000 1.362 26 Q HN 0.709 nan 8.270 nan 0.000 0.431 27 I N 2.252 122.840 120.570 0.029 0.000 2.307 27 I HA 0.230 4.399 4.170 -0.002 0.000 0.289 27 I C -0.535 175.639 176.117 0.096 0.000 1.021 27 I CA -0.707 60.615 61.300 0.037 0.000 1.224 27 I CB 0.546 38.505 38.000 -0.069 0.000 1.376 27 I HN 0.346 nan 8.210 nan 0.000 0.470 28 N N 8.382 127.177 118.700 0.159 0.000 2.408 28 N HA 0.256 4.995 4.740 -0.002 0.000 0.257 28 N C -2.503 173.175 175.510 0.279 0.000 1.064 28 N CA -1.565 51.590 53.050 0.175 0.000 0.952 28 N CB 0.713 39.282 38.487 0.137 0.000 1.093 28 N HN 0.197 nan 8.380 nan 0.000 0.490 29 P HA -0.041 nan 4.420 nan 0.000 0.260 29 P C -0.278 177.079 177.300 0.096 0.000 1.172 29 P CA 0.691 63.937 63.100 0.245 0.000 0.760 29 P CB 0.292 32.087 31.700 0.158 0.000 0.773 30 N N 2.536 121.232 118.700 -0.008 0.000 2.697 30 N HA 0.047 4.786 4.740 -0.002 0.000 0.271 30 N C 0.576 176.041 175.510 -0.074 0.000 1.149 30 N CA -0.306 52.736 53.050 -0.015 0.000 0.939 30 N CB 0.938 39.445 38.487 0.034 0.000 1.534 30 N HN 0.058 nan 8.380 nan 0.000 0.556 31 Q N 0.935 120.699 119.800 -0.061 0.000 2.079 31 Q HA -0.002 4.337 4.340 -0.002 0.000 0.200 31 Q C 1.150 177.107 176.000 -0.071 0.000 0.974 31 Q CA 1.384 57.144 55.803 -0.071 0.000 0.840 31 Q CB -0.180 28.528 28.738 -0.049 0.000 0.898 31 Q HN 0.631 nan 8.270 nan 0.000 0.430 32 S N 1.251 116.919 115.700 -0.054 0.000 2.370 32 S HA -0.066 4.403 4.470 -0.002 0.000 0.226 32 S C 0.981 175.532 174.600 -0.082 0.000 1.033 32 S CA 0.343 58.509 58.200 -0.056 0.000 1.011 32 S CB -0.190 62.988 63.200 -0.037 0.000 0.852 32 S HN 0.250 nan 8.310 nan 0.000 0.457 33 S N 1.726 117.379 115.700 -0.078 0.000 2.558 33 S HA -0.006 4.463 4.470 -0.002 0.000 0.293 33 S C 1.266 175.744 174.600 -0.203 0.000 1.292 33 S CA -0.162 57.974 58.200 -0.108 0.000 1.063 33 S CB 0.576 63.745 63.200 -0.051 0.000 0.831 33 S HN 0.413 nan 8.310 nan 0.000 0.499 34 K N 1.601 121.808 120.400 -0.322 0.000 2.107 34 K HA -0.183 4.136 4.320 -0.002 0.000 0.211 34 K C 0.079 176.304 176.600 -0.625 0.000 1.049 34 K CA 1.731 57.687 56.287 -0.552 0.000 0.927 34 K CB -0.148 31.854 32.500 -0.830 0.000 0.714 34 K HN 0.633 nan 8.250 nan 0.000 0.452 35 F N 0.276 120.048 119.950 -0.297 0.000 2.850 35 F HA 0.268 4.794 4.527 -0.002 0.000 0.306 35 F C 0.936 176.537 175.800 -0.333 0.000 1.162 35 F CA 0.353 58.120 58.000 -0.390 0.000 1.327 35 F CB 0.485 39.014 39.000 -0.784 0.000 0.953 35 F HN 0.092 nan 8.300 nan 0.000 0.507 36 K N -0.302 119.997 120.400 -0.170 0.000 3.274 36 K HA -0.241 4.078 4.320 -0.002 0.000 0.305 36 K C -0.244 176.079 176.600 -0.462 0.000 1.225 36 K CA 1.932 58.048 56.287 -0.284 0.000 0.904 36 K CB -3.079 29.227 32.500 -0.324 0.000 1.227 36 K HN 0.578 nan 8.250 nan 0.000 0.453 37 H N -1.370 117.722 119.070 0.036 0.000 2.996 37 H HA 0.704 5.259 4.556 -0.001 0.000 0.368 37 H C -0.777 174.687 175.328 0.227 0.000 1.185 37 H CA -0.903 55.241 56.048 0.160 0.000 1.160 37 H CB 1.820 31.765 29.762 0.305 0.000 1.820 37 H HN 0.330 nan 8.280 nan 0.000 0.547 38 R N 2.821 123.535 120.500 0.357 0.000 2.513 38 R HA 0.350 4.689 4.340 -0.002 0.000 0.301 38 R C -1.327 175.111 176.300 0.231 0.000 0.968 38 R CA -0.665 55.593 56.100 0.264 0.000 0.872 38 R CB 1.013 31.408 30.300 0.158 0.000 1.177 38 R HN 0.588 nan 8.270 nan 0.000 0.444 39 L N 5.095 126.440 121.223 0.203 0.000 2.276 39 L HA 0.509 4.848 4.340 -0.002 0.000 0.286 39 L C 0.682 177.614 176.870 0.103 0.000 1.061 39 L CA -0.432 54.476 54.840 0.113 0.000 0.807 39 L CB 0.956 43.043 42.059 0.047 0.000 1.177 39 L HN 0.375 nan 8.230 nan 0.000 0.429 40 R N 4.197 124.753 120.500 0.094 0.000 2.494 40 R HA 0.689 5.028 4.340 -0.002 0.000 0.305 40 R C -1.214 175.143 176.300 0.094 0.000 0.959 40 R CA -0.834 55.322 56.100 0.093 0.000 0.864 40 R CB 2.138 32.495 30.300 0.095 0.000 1.159 40 R HN 0.509 nan 8.270 nan 0.000 0.446 41 L N 2.187 123.467 121.223 0.096 0.000 2.333 41 L HA 0.560 4.899 4.340 -0.002 0.000 0.280 41 L C -0.394 176.532 176.870 0.093 0.000 1.004 41 L CA -0.588 54.316 54.840 0.107 0.000 0.820 41 L CB 2.212 44.342 42.059 0.119 0.000 1.247 41 L HN 0.549 nan 8.230 nan 0.000 0.416 42 T N 1.761 116.375 114.554 0.100 0.000 2.912 42 T HA 0.474 4.823 4.350 -0.002 0.000 0.299 42 T C -1.132 173.631 174.700 0.105 0.000 1.052 42 T CA -0.481 61.627 62.100 0.012 0.000 0.996 42 T CB 1.959 70.743 68.868 -0.140 0.000 1.070 42 T HN 0.300 nan 8.240 nan 0.000 0.465 43 F N 3.112 123.007 119.950 -0.091 0.000 2.436 43 F HA 0.748 5.274 4.527 -0.002 0.000 0.340 43 F C -1.774 173.971 175.800 -0.091 0.000 1.113 43 F CA -1.046 56.977 58.000 0.039 0.000 1.022 43 F CB 0.766 39.870 39.000 0.175 0.000 1.128 43 F HN 0.528 nan 8.300 nan 0.000 0.466 44 Y N 3.990 123.910 120.300 -0.633 0.000 2.499 44 Y HA 0.694 5.243 4.550 -0.002 0.000 0.347 44 Y C -1.035 174.512 175.900 -0.588 0.000 0.987 44 Y CA -1.058 56.731 58.100 -0.518 0.000 1.044 44 Y CB 2.401 40.715 38.460 -0.245 0.000 1.245 44 Y HN 0.414 nan 8.280 nan 0.000 0.461 45 V N 2.717 122.557 119.914 -0.123 0.000 2.482 45 V HA 0.387 4.506 4.120 -0.002 0.000 0.295 45 V C -0.562 175.584 176.094 0.088 0.000 1.026 45 V CA -0.789 61.517 62.300 0.011 0.000 0.856 45 V CB 1.778 33.678 31.823 0.128 0.000 1.001 45 V HN 0.836 nan 8.190 nan 0.000 0.424 46 T N 4.563 119.135 114.554 0.031 0.000 2.875 46 T HA 0.729 5.078 4.350 -0.002 0.000 0.284 46 T C -0.542 174.158 174.700 -0.000 0.000 0.995 46 T CA -0.431 61.669 62.100 0.000 0.000 1.060 46 T CB 1.668 70.493 68.868 -0.071 0.000 0.967 46 T HN 0.678 nan 8.240 nan 0.000 0.476 47 Q N 1.008 120.804 119.800 -0.007 0.000 2.479 47 Q HA 0.315 4.654 4.340 -0.002 0.000 0.276 47 Q C -1.212 174.763 176.000 -0.042 0.000 0.989 47 Q CA -0.724 55.055 55.803 -0.040 0.000 0.864 47 Q CB 1.529 30.239 28.738 -0.047 0.000 1.444 47 Q HN 0.546 nan 8.270 nan 0.000 0.388 48 K N 0.760 121.128 120.400 -0.054 0.000 2.524 48 K HA 0.007 4.326 4.320 -0.002 0.000 0.279 48 K C 0.170 176.759 176.600 -0.019 0.000 0.993 48 K CA 0.936 57.203 56.287 -0.033 0.000 1.030 48 K CB 0.511 32.992 32.500 -0.031 0.000 0.891 48 K HN 0.776 nan 8.250 nan 0.000 0.488 49 T N 2.705 117.261 114.554 0.003 0.000 2.849 49 T HA -0.207 4.142 4.350 -0.002 0.000 0.270 49 T C 1.581 176.305 174.700 0.041 0.000 1.066 49 T CA 1.416 63.530 62.100 0.023 0.000 1.130 49 T CB -0.080 68.807 68.868 0.032 0.000 0.864 49 T HN 0.685 nan 8.240 nan 0.000 0.481 50 Q N 0.812 120.639 119.800 0.044 0.000 2.368 50 Q HA -0.085 4.254 4.340 -0.002 0.000 0.210 50 Q C 1.329 177.404 176.000 0.125 0.000 0.982 50 Q CA 1.133 56.986 55.803 0.083 0.000 0.884 50 Q CB 0.066 28.845 28.738 0.069 0.000 0.933 50 Q HN 0.414 nan 8.270 nan 0.000 0.460 51 R N -0.239 120.269 120.500 0.013 0.000 2.662 51 R HA 0.156 4.495 4.340 -0.002 0.000 0.396 51 R C 1.388 177.467 176.300 -0.368 0.000 1.096 51 R CA -0.137 55.847 56.100 -0.193 0.000 1.081 51 R CB 0.351 30.495 30.300 -0.261 0.000 1.382 51 R HN 0.175 nan 8.270 nan 0.000 0.580 52 R N 1.608 122.053 120.500 -0.091 0.000 2.193 52 R HA -0.125 4.214 4.340 -0.002 0.000 0.229 52 R C 1.550 177.852 176.300 0.003 0.000 1.110 52 R CA 1.364 57.447 56.100 -0.027 0.000 0.988 52 R CB -0.214 30.120 30.300 0.057 0.000 0.871 52 R HN 0.473 nan 8.270 nan 0.000 0.458 53 W N -0.002 121.363 121.300 0.108 0.000 2.325 53 W HA -0.262 4.396 4.660 -0.002 0.000 0.299 53 W C 1.410 177.980 176.519 0.086 0.000 1.215 53 W CA 0.406 57.800 57.345 0.082 0.000 1.244 53 W CB -1.291 28.208 29.460 0.065 0.000 1.140 53 W HN 0.022 nan 8.180 nan 0.000 0.523 54 F N 2.158 121.599 119.950 -0.848 0.000 2.095 54 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 54 F C 2.502 178.101 175.800 -0.334 0.000 1.104 54 F CA 2.492 59.998 58.000 -0.824 0.000 1.232 54 F CB -0.577 37.701 39.000 -1.205 0.000 0.987 54 F HN -0.260 nan 8.300 nan 0.000 0.475 55 L N -0.547 120.657 121.223 -0.030 0.000 2.217 55 L HA -0.159 4.180 4.340 -0.002 0.000 0.211 55 L C 1.918 178.802 176.870 0.024 0.000 1.107 55 L CA 0.868 55.722 54.840 0.023 0.000 0.783 55 L CB -0.770 41.357 42.059 0.113 0.000 0.919 55 L HN 0.083 nan 8.230 nan 0.000 0.442 56 D N 0.322 120.749 120.400 0.044 0.000 2.149 56 D HA -0.145 4.494 4.640 -0.002 0.000 0.201 56 D C 2.129 178.445 176.300 0.026 0.000 0.972 56 D CA 0.887 54.934 54.000 0.078 0.000 0.835 56 D CB 0.096 40.970 40.800 0.124 0.000 0.966 56 D HN 0.210 nan 8.370 nan 0.000 0.476 57 K N 0.637 121.024 120.400 -0.022 0.000 2.009 57 K HA -0.121 4.198 4.320 -0.002 0.000 0.210 57 K C 2.362 178.872 176.600 -0.149 0.000 1.049 57 K CA 0.692 56.930 56.287 -0.082 0.000 0.929 57 K CB -0.263 32.147 32.500 -0.150 0.000 0.714 57 K HN 0.099 nan 8.250 nan 0.000 0.440 58 L N 0.589 121.652 121.223 -0.267 0.000 1.997 58 L HA -0.282 4.057 4.340 -0.002 0.000 0.216 58 L C 2.422 179.136 176.870 -0.259 0.000 1.074 58 L CA 1.374 56.005 54.840 -0.349 0.000 0.763 58 L CB -0.717 40.942 42.059 -0.667 0.000 0.890 58 L HN 0.061 nan 8.230 nan 0.000 0.434 59 V N 0.036 119.896 119.914 -0.090 0.000 2.370 59 V HA -0.373 3.746 4.120 -0.002 0.000 0.252 59 V C 2.139 178.266 176.094 0.055 0.000 1.068 59 V CA 2.306 64.693 62.300 0.144 0.000 1.061 59 V CB -0.571 31.377 31.823 0.208 0.000 0.656 59 V HN 0.545 nan 8.190 nan 0.000 0.455 60 D N -0.592 119.807 120.400 -0.002 0.000 2.162 60 D HA -0.106 4.533 4.640 -0.002 0.000 0.205 60 D C 2.184 178.452 176.300 -0.053 0.000 0.964 60 D CA 1.177 55.169 54.000 -0.013 0.000 0.847 60 D CB -0.006 40.784 40.800 -0.017 0.000 0.988 60 D HN 0.555 nan 8.370 nan 0.000 0.480 61 E N -0.154 119.979 120.200 -0.112 0.000 2.072 61 E HA -0.072 4.277 4.350 -0.002 0.000 0.190 61 E C 2.276 178.759 176.600 -0.194 0.000 0.982 61 E CA 0.675 56.932 56.400 -0.238 0.000 0.803 61 E CB 0.079 29.581 29.700 -0.329 0.000 0.755 61 E HN 0.399 nan 8.360 nan 0.000 0.453 62 I N -0.196 120.301 120.570 -0.121 0.000 2.500 62 I HA -0.043 4.127 4.170 -0.002 0.000 0.252 62 I C 1.709 177.907 176.117 0.134 0.000 1.142 62 I CA 0.869 62.127 61.300 -0.069 0.000 1.451 62 I CB -0.160 37.664 38.000 -0.293 0.000 1.093 62 I HN 0.319 nan 8.210 nan 0.000 0.430 63 G N 1.214 110.058 108.800 0.073 0.000 2.157 63 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.248 63 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.248 63 G C 0.027 174.987 174.900 0.101 0.000 0.979 63 G CA 0.216 45.366 45.100 0.085 0.000 0.650 63 G HN 0.315 nan 8.290 nan 0.000 0.529 64 V N -1.255 118.736 119.914 0.128 0.000 3.242 64 V HA 0.886 5.005 4.120 -0.002 0.000 0.298 64 V C 0.581 176.769 176.094 0.157 0.000 1.352 64 V CA 1.275 63.651 62.300 0.127 0.000 1.052 64 V CB 1.772 33.663 31.823 0.112 0.000 1.101 64 V HN 2.398 nan 8.190 nan 0.000 0.446 65 G N 2.254 111.105 108.800 0.086 0.000 2.610 65 G HA2 0.149 4.108 3.960 -0.002 0.000 0.304 65 G HA3 0.149 4.108 3.960 -0.002 0.000 0.304 65 G C -1.337 173.569 174.900 0.010 0.000 1.309 65 G CA 0.453 45.499 45.100 -0.091 0.000 0.906 65 G HN 2.386 nan 8.290 nan 0.000 0.521 66 Y N -3.750 116.371 120.300 -0.297 0.000 2.689 66 Y HA 0.792 5.341 4.550 -0.001 0.000 0.333 66 Y C -0.511 175.309 175.900 -0.134 0.000 1.190 66 Y CA -1.439 56.581 58.100 -0.133 0.000 1.063 66 Y CB 1.145 39.554 38.460 -0.086 0.000 1.294 66 Y HN 0.886 nan 8.280 nan 0.000 0.466 67 V N 2.469 122.482 119.914 0.165 0.000 2.448 67 V HA 0.675 4.794 4.120 -0.002 0.000 0.295 67 V C -0.590 175.621 176.094 0.195 0.000 1.025 67 V CA -0.766 61.606 62.300 0.121 0.000 0.859 67 V CB 1.441 33.352 31.823 0.146 0.000 0.988 67 V HN 0.881 nan 8.190 nan 0.000 0.431 68 R N 1.938 122.530 120.500 0.154 0.000 2.832 68 R HA 0.842 5.181 4.340 -0.002 0.000 0.271 68 R C -1.319 175.042 176.300 0.101 0.000 0.996 68 R CA -0.818 55.377 56.100 0.159 0.000 0.977 68 R CB 1.553 31.981 30.300 0.212 0.000 1.168 68 R HN 0.519 nan 8.270 nan 0.000 0.482 69 D N -0.389 120.061 120.400 0.083 0.000 2.228 69 D HA 0.440 5.079 4.640 -0.002 0.000 0.247 69 D C -0.718 175.610 176.300 0.048 0.000 0.995 69 D CA -0.466 53.569 54.000 0.059 0.000 0.903 69 D CB 1.850 42.680 40.800 0.051 0.000 1.205 69 D HN 0.510 nan 8.370 nan 0.000 0.459 70 S N 0.955 116.674 115.700 0.032 0.000 2.472 70 S HA 0.502 4.971 4.470 -0.002 0.000 0.191 70 S C 0.617 175.225 174.600 0.014 0.000 1.244 70 S CA -0.090 58.123 58.200 0.021 0.000 1.227 70 S CB 0.680 63.888 63.200 0.013 0.000 1.381 70 S HN 0.828 nan 8.310 nan 0.000 0.394 71 G N 2.963 111.774 108.800 0.018 0.000 3.377 71 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.304 71 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.304 71 G C 1.333 176.242 174.900 0.014 0.000 1.366 71 G CA 0.960 46.068 45.100 0.015 0.000 1.020 71 G HN 1.159 nan 8.290 nan 0.000 0.621 72 S N -0.439 115.266 115.700 0.007 0.000 2.458 72 S HA 0.547 5.016 4.470 -0.002 0.000 0.223 72 S C 0.845 175.447 174.600 0.002 0.000 1.019 72 S CA 1.254 59.457 58.200 0.006 0.000 0.937 72 S CB 0.515 63.714 63.200 -0.001 0.000 0.788 72 S HN 1.255 nan 8.310 nan 0.000 0.511 73 V N 1.862 121.775 119.914 -0.001 0.000 2.555 73 V HA 0.624 4.743 4.120 -0.002 0.000 0.302 73 V C -0.316 175.782 176.094 0.006 0.000 1.038 73 V CA -0.514 61.782 62.300 -0.007 0.000 0.887 73 V CB 1.953 33.761 31.823 -0.025 0.000 0.991 73 V HN 0.405 nan 8.190 nan 0.000 0.434 74 S N 3.358 119.065 115.700 0.012 0.000 2.726 74 S HA 0.745 5.214 4.470 -0.002 0.000 0.308 74 S C -1.003 173.623 174.600 0.042 0.000 1.115 74 S CA -0.789 57.432 58.200 0.034 0.000 0.965 74 S CB 1.934 65.161 63.200 0.045 0.000 1.145 74 S HN 0.736 nan 8.310 nan 0.000 0.532 75 Q N 0.289 120.130 119.800 0.068 0.000 2.309 75 Q HA 0.331 4.670 4.340 -0.002 0.000 0.273 75 Q C -2.000 174.041 176.000 0.069 0.000 1.040 75 Q CA -0.601 55.256 55.803 0.090 0.000 0.834 75 Q CB 2.534 31.353 28.738 0.136 0.000 1.345 75 Q HN 0.725 nan 8.270 nan 0.000 0.414 76 Y N 2.102 122.369 120.300 -0.054 0.000 2.308 76 Y HA 0.565 5.114 4.550 -0.001 0.000 0.329 76 Y C -1.091 174.626 175.900 -0.306 0.000 1.111 76 Y CA -0.285 57.725 58.100 -0.151 0.000 1.179 76 Y CB 0.892 39.295 38.460 -0.095 0.000 1.201 76 Y HN 0.342 nan 8.280 nan 0.000 0.483 77 V N 7.297 126.441 119.914 -1.284 0.000 2.686 77 V HA 0.451 4.571 4.120 -0.002 0.000 0.306 77 V C -1.455 173.925 176.094 -1.190 0.000 1.065 77 V CA -0.919 60.653 62.300 -1.213 0.000 0.894 77 V CB 1.547 32.632 31.823 -1.229 0.000 1.004 77 V HN 0.663 nan 8.190 nan 0.000 0.424 78 L N 4.240 125.086 121.223 -0.629 0.000 2.406 78 L HA 0.690 5.029 4.340 -0.002 0.000 0.270 78 L C 0.600 177.404 176.870 -0.111 0.000 0.982 78 L CA 0.590 55.274 54.840 -0.261 0.000 0.843 78 L CB 2.113 44.206 42.059 0.058 0.000 1.225 78 L HN 0.790 nan 8.230 nan 0.000 0.412 79 S N 1.142 116.799 115.700 -0.073 0.000 2.604 79 S HA 0.224 4.693 4.470 -0.002 0.000 0.235 79 S C 0.490 175.125 174.600 0.059 0.000 1.043 79 S CA -0.254 57.949 58.200 0.004 0.000 0.997 79 S CB -0.146 63.053 63.200 -0.001 0.000 0.956 79 S HN 0.647 nan 8.310 nan 0.000 0.535 80 E N 1.511 121.750 120.200 0.065 0.000 2.417 80 E HA 0.164 4.513 4.350 -0.002 0.000 0.261 80 E C 0.607 177.266 176.600 0.097 0.000 1.000 80 E CA -0.096 56.352 56.400 0.079 0.000 0.919 80 E CB 0.326 30.073 29.700 0.078 0.000 0.955 80 E HN 0.393 nan 8.360 nan 0.000 0.455 81 I N 4.774 125.401 120.570 0.094 0.000 2.163 81 I HA -0.291 3.878 4.170 -0.002 0.000 0.240 81 I C 2.754 178.950 176.117 0.131 0.000 1.081 81 I CA 1.803 63.170 61.300 0.111 0.000 1.353 81 I CB -0.527 37.527 38.000 0.090 0.000 1.054 81 I HN 0.641 nan 8.210 nan 0.000 0.407 82 K N 1.227 121.689 120.400 0.104 0.000 1.991 82 K HA -0.177 4.142 4.320 -0.002 0.000 0.212 82 K C 0.076 176.775 176.600 0.166 0.000 1.049 82 K CA 2.106 58.458 56.287 0.107 0.000 0.932 82 K CB -2.520 30.024 32.500 0.074 0.000 0.717 82 K HN 0.308 nan 8.250 nan 0.000 0.441 83 P HA -0.117 nan 4.420 nan 0.000 0.216 83 P C 1.570 179.017 177.300 0.245 0.000 1.150 83 P CA 0.856 64.071 63.100 0.190 0.000 0.837 83 P CB -0.036 31.754 31.700 0.149 0.000 0.786 84 L N -0.952 120.401 121.223 0.216 0.000 2.046 84 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 84 L C 2.445 179.467 176.870 0.254 0.000 1.077 84 L CA 1.957 56.942 54.840 0.241 0.000 0.747 84 L CB -1.440 40.736 42.059 0.195 0.000 0.896 84 L HN 0.084 nan 8.230 nan 0.000 0.432 85 H N -0.882 118.273 119.070 0.142 0.000 2.357 85 H HA -0.154 4.401 4.556 -0.001 0.000 0.301 85 H C 2.013 177.409 175.328 0.113 0.000 1.082 85 H CA 1.707 57.818 56.048 0.106 0.000 1.342 85 H CB 0.075 29.887 29.762 0.084 0.000 1.389 85 H HN 0.492 nan 8.280 nan 0.000 0.511 86 N N 0.063 118.941 118.700 0.297 0.000 2.120 86 N HA -0.182 4.557 4.740 -0.002 0.000 0.188 86 N C 1.923 177.592 175.510 0.265 0.000 1.024 86 N CA 1.436 54.639 53.050 0.255 0.000 0.852 86 N CB -0.564 38.074 38.487 0.252 0.000 1.003 86 N HN 0.256 nan 8.380 nan 0.000 0.424 87 F N 0.730 120.775 119.950 0.159 0.000 2.098 87 F HA 0.109 4.635 4.527 -0.002 0.000 0.294 87 F C 1.832 177.622 175.800 -0.017 0.000 1.107 87 F CA 1.118 59.198 58.000 0.133 0.000 1.234 87 F CB -0.481 38.523 39.000 0.006 0.000 1.002 87 F HN 0.045 nan 8.300 nan 0.000 0.472 88 L N -0.452 120.619 121.223 -0.253 0.000 2.141 88 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 88 L C 2.349 179.029 176.870 -0.317 0.000 1.094 88 L CA 1.593 56.198 54.840 -0.392 0.000 0.763 88 L CB -1.106 40.844 42.059 -0.183 0.000 0.908 88 L HN 0.171 nan 8.230 nan 0.000 0.437 89 T N -0.568 113.824 114.554 -0.271 0.000 2.699 89 T HA -0.265 4.084 4.350 -0.002 0.000 0.268 89 T C 1.840 176.441 174.700 -0.165 0.000 1.036 89 T CA 1.519 63.475 62.100 -0.241 0.000 1.147 89 T CB -0.124 68.606 68.868 -0.231 0.000 0.862 89 T HN 0.434 nan 8.240 nan 0.000 0.446 90 Q N -0.369 119.365 119.800 -0.111 0.000 2.331 90 Q HA 0.169 4.508 4.340 -0.002 0.000 0.203 90 Q C 2.091 178.047 176.000 -0.074 0.000 0.944 90 Q CA 0.524 56.313 55.803 -0.023 0.000 0.892 90 Q CB -0.029 28.815 28.738 0.178 0.000 0.983 90 Q HN 0.338 nan 8.270 nan 0.000 0.482 91 L N 0.678 121.739 121.223 -0.271 0.000 2.253 91 L HA -0.090 4.249 4.340 -0.002 0.000 0.205 91 L C 2.144 178.920 176.870 -0.158 0.000 1.078 91 L CA 1.198 55.891 54.840 -0.244 0.000 0.805 91 L CB -0.067 41.592 42.059 -0.668 0.000 0.963 91 L HN 0.081 nan 8.230 nan 0.000 0.459 92 Q N 0.082 119.747 119.800 -0.225 0.000 2.181 92 Q HA -0.093 4.246 4.340 -0.002 0.000 0.205 92 Q C -0.898 174.974 176.000 -0.213 0.000 0.980 92 Q CA 1.745 57.443 55.803 -0.175 0.000 0.862 92 Q CB -2.495 26.144 28.738 -0.165 0.000 0.905 92 Q HN 0.321 nan 8.270 nan 0.000 0.429 93 P HA -0.060 nan 4.420 nan 0.000 0.225 93 P C 0.005 176.978 177.300 -0.545 0.000 1.148 93 P CA 0.924 63.707 63.100 -0.527 0.000 0.779 93 P CB -0.057 31.170 31.700 -0.788 0.000 0.780 94 F N -1.992 117.942 119.950 -0.026 0.000 2.720 94 F HA 0.214 4.741 4.527 -0.002 0.000 0.301 94 F C 1.205 177.035 175.800 0.051 0.000 1.103 94 F CA -0.529 57.474 58.000 0.005 0.000 1.291 94 F CB -0.700 38.328 39.000 0.046 0.000 1.086 94 F HN -0.253 nan 8.300 nan 0.000 0.592 95 L N 1.062 122.383 121.223 0.163 0.000 2.461 95 L HA 0.113 4.452 4.340 -0.002 0.000 0.272 95 L C 1.208 178.150 176.870 0.121 0.000 1.197 95 L CA 0.314 55.260 54.840 0.177 0.000 0.836 95 L CB 0.808 42.924 42.059 0.096 0.000 1.105 95 L HN 0.102 nan 8.230 nan 0.000 0.477 96 K N 1.944 122.450 120.400 0.178 0.000 2.424 96 K HA 0.214 4.534 4.320 -0.002 0.000 0.200 96 K C 1.511 178.243 176.600 0.219 0.000 1.279 96 K CA 0.165 56.555 56.287 0.171 0.000 0.918 96 K CB 0.450 33.066 32.500 0.193 0.000 1.287 96 K HN 0.468 nan 8.250 nan 0.000 0.502 97 L N 1.075 122.388 121.223 0.150 0.000 2.221 97 L HA 0.062 4.401 4.340 -0.002 0.000 0.202 97 L C 1.324 178.258 176.870 0.106 0.000 1.074 97 L CA 0.971 55.875 54.840 0.106 0.000 0.795 97 L CB 0.044 42.064 42.059 -0.065 0.000 0.960 97 L HN 0.012 nan 8.230 nan 0.000 0.458 98 K N -0.057 120.402 120.400 0.098 0.000 2.493 98 K HA 0.044 4.363 4.320 -0.002 0.000 0.207 98 K C 1.341 177.980 176.600 0.065 0.000 1.033 98 K CA -0.124 56.215 56.287 0.086 0.000 1.161 98 K CB 0.590 33.153 32.500 0.105 0.000 0.873 98 K HN 0.230 nan 8.250 nan 0.000 0.491 99 Q N 1.896 121.728 119.800 0.052 0.000 2.079 99 Q HA -0.140 4.199 4.340 -0.002 0.000 0.200 99 Q C 1.409 177.402 176.000 -0.012 0.000 0.974 99 Q CA 1.512 57.321 55.803 0.010 0.000 0.840 99 Q CB 0.250 28.988 28.738 -0.001 0.000 0.898 99 Q HN 0.211 nan 8.270 nan 0.000 0.430 100 K N -0.009 120.387 120.400 -0.005 0.000 2.032 100 K HA -0.227 4.092 4.320 -0.002 0.000 0.209 100 K C 2.195 178.786 176.600 -0.015 0.000 1.048 100 K CA 1.778 58.051 56.287 -0.023 0.000 0.927 100 K CB -0.063 32.426 32.500 -0.019 0.000 0.712 100 K HN 0.195 nan 8.250 nan 0.000 0.441 101 Q N 0.547 120.357 119.800 0.016 0.000 2.002 101 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 101 Q C 2.154 178.171 176.000 0.028 0.000 0.988 101 Q CA 2.049 57.873 55.803 0.036 0.000 0.843 101 Q CB -0.578 28.200 28.738 0.067 0.000 0.908 101 Q HN 0.376 nan 8.270 nan 0.000 0.420 102 A N 1.398 124.232 122.820 0.022 0.000 1.882 102 A HA -0.356 3.964 4.320 -0.002 0.000 0.220 102 A C 1.886 179.448 177.584 -0.037 0.000 1.253 102 A CA 2.286 54.318 52.037 -0.008 0.000 0.664 102 A CB -1.125 17.848 19.000 -0.046 0.000 0.838 102 A HN 0.417 nan 8.150 nan 0.000 0.460 103 N N -0.103 118.560 118.700 -0.060 0.000 2.149 103 N HA -0.099 4.640 4.740 -0.002 0.000 0.188 103 N C 1.632 177.088 175.510 -0.090 0.000 1.019 103 N CA 1.397 54.395 53.050 -0.087 0.000 0.857 103 N CB -0.540 37.886 38.487 -0.101 0.000 0.997 103 N HN 0.562 nan 8.380 nan 0.000 0.426 104 L N 0.061 121.241 121.223 -0.072 0.000 2.093 104 L HA -0.069 4.270 4.340 -0.002 0.000 0.208 104 L C 2.074 178.951 176.870 0.013 0.000 1.085 104 L CA 0.631 55.424 54.840 -0.078 0.000 0.755 104 L CB -0.280 41.759 42.059 -0.034 0.000 0.904 104 L HN -0.022 nan 8.230 nan 0.000 0.435 105 V N 0.093 120.034 119.914 0.045 0.000 2.626 105 V HA -0.238 3.881 4.120 -0.002 0.000 0.252 105 V C 2.264 178.417 176.094 0.098 0.000 1.067 105 V CA 1.313 63.667 62.300 0.091 0.000 1.081 105 V CB -0.171 31.710 31.823 0.097 0.000 0.686 105 V HN 0.352 nan 8.190 nan 0.000 0.468 106 L N 0.047 121.296 121.223 0.043 0.000 2.131 106 L HA -0.089 4.250 4.340 -0.002 0.000 0.206 106 L C 2.924 179.867 176.870 0.122 0.000 1.087 106 L CA 1.660 56.541 54.840 0.070 0.000 0.767 106 L CB -0.890 41.120 42.059 -0.081 0.000 0.917 106 L HN 0.381 nan 8.230 nan 0.000 0.441 107 K N 1.010 121.424 120.400 0.024 0.000 2.002 107 K HA -0.148 4.171 4.320 -0.002 0.000 0.209 107 K C 1.803 178.515 176.600 0.187 0.000 1.048 107 K CA 1.859 58.135 56.287 -0.019 0.000 0.930 107 K CB -1.257 31.039 32.500 -0.340 0.000 0.714 107 K HN 0.250 nan 8.250 nan 0.000 0.438 108 I N 0.447 121.190 120.570 0.288 0.000 2.145 108 I HA -0.299 3.870 4.170 -0.002 0.000 0.244 108 I C 2.596 178.855 176.117 0.235 0.000 1.075 108 I CA 1.704 63.232 61.300 0.380 0.000 1.332 108 I CB -0.298 37.875 38.000 0.288 0.000 1.033 108 I HN 0.274 nan 8.210 nan 0.000 0.410 109 I N 0.361 121.051 120.570 0.200 0.000 2.286 109 I HA -0.266 3.903 4.170 -0.002 0.000 0.248 109 I C 2.361 178.550 176.117 0.120 0.000 1.115 109 I CA 1.512 62.912 61.300 0.167 0.000 1.392 109 I CB -0.279 37.856 38.000 0.225 0.000 1.065 109 I HN 0.274 nan 8.210 nan 0.000 0.418 110 E N 0.018 120.298 120.200 0.134 0.000 2.158 110 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 110 E C 1.759 178.422 176.600 0.106 0.000 0.982 110 E CA 0.560 57.007 56.400 0.079 0.000 0.823 110 E CB 0.033 29.788 29.700 0.091 0.000 0.766 110 E HN 0.394 nan 8.360 nan 0.000 0.468 111 Q N 0.418 120.321 119.800 0.173 0.000 2.415 111 Q HA 0.063 4.402 4.340 -0.002 0.000 0.206 111 Q C 1.930 178.002 176.000 0.121 0.000 0.946 111 Q CA 0.181 56.091 55.803 0.178 0.000 0.951 111 Q CB 0.300 29.229 28.738 0.317 0.000 1.026 111 Q HN 0.393 nan 8.270 nan 0.000 0.510 112 L N 0.721 122.010 121.223 0.109 0.000 1.955 112 L HA -0.184 4.155 4.340 -0.002 0.000 0.213 112 L C -0.549 176.381 176.870 0.100 0.000 1.072 112 L CA 1.590 56.488 54.840 0.097 0.000 0.755 112 L CB -1.665 40.449 42.059 0.091 0.000 0.888 112 L HN 0.127 nan 8.230 nan 0.000 0.432 113 P HA -0.199 nan 4.420 nan 0.000 0.218 113 P C 1.633 178.987 177.300 0.089 0.000 1.154 113 P CA 1.806 64.951 63.100 0.075 0.000 0.872 113 P CB 0.009 31.741 31.700 0.054 0.000 0.790 114 S N -0.543 115.210 115.700 0.089 0.000 2.355 114 S HA -0.100 4.369 4.470 -0.002 0.000 0.222 114 S C 2.113 176.789 174.600 0.125 0.000 1.031 114 S CA 1.223 59.478 58.200 0.092 0.000 0.993 114 S CB -1.181 62.066 63.200 0.079 0.000 0.859 114 S HN 0.173 nan 8.310 nan 0.000 0.453 115 A N 1.707 124.605 122.820 0.130 0.000 1.948 115 A HA -0.115 4.205 4.320 -0.002 0.000 0.220 115 A C 2.178 180.014 177.584 0.419 0.000 1.177 115 A CA 2.202 54.359 52.037 0.200 0.000 0.636 115 A CB -1.038 18.026 19.000 0.106 0.000 0.815 115 A HN 0.557 nan 8.150 nan 0.000 0.449 116 K N -1.258 119.333 120.400 0.320 0.000 2.459 116 K HA 0.344 4.663 4.320 -0.002 0.000 0.193 116 K C 1.182 177.913 176.600 0.217 0.000 1.030 116 K CA 1.550 58.011 56.287 0.289 0.000 1.026 116 K CB -1.023 31.563 32.500 0.143 0.000 0.809 116 K HN 0.851 nan 8.250 nan 0.000 0.504 117 E N 0.086 120.425 120.200 0.231 0.000 2.736 117 E HA 0.507 4.856 4.350 -0.002 0.000 0.208 117 E C -0.053 176.679 176.600 0.220 0.000 0.996 117 E CA 0.215 56.720 56.400 0.175 0.000 1.104 117 E CB -0.136 29.626 29.700 0.102 0.000 1.111 117 E HN 0.489 nan 8.360 nan 0.000 0.455 118 S N -0.661 115.253 115.700 0.357 0.000 2.658 118 S HA 0.359 4.828 4.470 -0.002 0.000 0.312 118 S C -2.684 171.848 174.600 -0.112 0.000 1.006 118 S CA -0.249 58.061 58.200 0.183 0.000 0.855 118 S CB 1.711 64.960 63.200 0.082 0.000 1.053 118 S HN -0.033 nan 8.310 nan 0.000 0.455 119 P HA 0.009 nan 4.420 nan 0.000 0.218 119 P C 0.462 177.550 177.300 -0.354 0.000 1.149 119 P CA 1.139 63.770 63.100 -0.783 0.000 0.817 119 P CB 0.111 31.562 31.700 -0.415 0.000 0.785 120 D N -0.879 119.418 120.400 -0.172 0.000 2.137 120 D HA -0.068 4.571 4.640 -0.002 0.000 0.202 120 D C 2.306 178.552 176.300 -0.089 0.000 0.970 120 D CA 1.526 55.464 54.000 -0.103 0.000 0.837 120 D CB -0.764 39.999 40.800 -0.062 0.000 0.981 120 D HN 0.088 nan 8.370 nan 0.000 0.475 121 K N 0.640 121.005 120.400 -0.059 0.000 2.057 121 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 121 K C 1.973 178.509 176.600 -0.106 0.000 1.049 121 K CA 1.145 57.395 56.287 -0.061 0.000 0.931 121 K CB -1.519 30.985 32.500 0.007 0.000 0.714 121 K HN 0.213 nan 8.250 nan 0.000 0.440 122 F N 1.563 121.389 119.950 -0.207 0.000 2.065 122 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 122 F C 2.765 178.415 175.800 -0.251 0.000 1.112 122 F CA 2.435 60.313 58.000 -0.204 0.000 1.212 122 F CB -0.459 38.376 39.000 -0.275 0.000 0.975 122 F HN 0.216 nan 8.300 nan 0.000 0.476 123 L N 0.081 121.267 121.223 -0.063 0.000 1.990 123 L HA -0.243 4.096 4.340 -0.002 0.000 0.213 123 L C 2.312 179.002 176.870 -0.300 0.000 1.072 123 L CA 2.730 57.489 54.840 -0.134 0.000 0.755 123 L CB -1.898 40.111 42.059 -0.083 0.000 0.889 123 L HN 0.466 nan 8.230 nan 0.000 0.432 124 E N -0.517 119.484 120.200 -0.332 0.000 2.070 124 E HA -0.201 4.148 4.350 -0.002 0.000 0.197 124 E C 2.152 178.158 176.600 -0.990 0.000 1.004 124 E CA 1.875 57.990 56.400 -0.475 0.000 0.805 124 E CB -0.232 29.251 29.700 -0.361 0.000 0.744 124 E HN 0.491 nan 8.360 nan 0.000 0.451 125 V N 0.483 119.749 119.914 -1.081 0.000 2.332 125 V HA -0.343 3.776 4.120 -0.002 0.000 0.248 125 V C 2.514 178.145 176.094 -0.771 0.000 1.055 125 V CA 1.740 63.271 62.300 -1.282 0.000 1.038 125 V CB -0.543 30.813 31.823 -0.778 0.000 0.651 125 V HN 0.572 nan 8.190 nan 0.000 0.450 126 C N 0.718 119.646 119.300 -0.621 0.000 2.409 126 C HA -0.131 4.328 4.460 -0.002 0.000 0.284 126 C C 3.008 177.856 174.990 -0.236 0.000 1.354 126 C CA 1.591 60.373 59.018 -0.393 0.000 1.787 126 C CB -1.483 26.042 27.740 -0.357 0.000 1.900 126 C HN 0.791 nan 8.230 nan 0.000 0.520 127 T N -2.901 111.484 114.554 -0.282 0.000 3.085 127 T HA -0.078 4.271 4.350 -0.002 0.000 0.263 127 T C 1.347 176.120 174.700 0.122 0.000 1.127 127 T CA 0.703 62.750 62.100 -0.088 0.000 1.103 127 T CB -0.278 68.553 68.868 -0.062 0.000 0.921 127 T HN 0.599 nan 8.240 nan 0.000 0.510 128 W N 1.001 122.268 121.300 -0.055 0.000 2.494 128 W HA 0.292 4.951 4.660 -0.001 0.000 0.286 128 W C 2.264 178.765 176.519 -0.031 0.000 1.218 128 W CA -0.913 56.409 57.345 -0.038 0.000 1.313 128 W CB -1.242 28.196 29.460 -0.036 0.000 1.105 128 W HN 0.147 nan 8.180 nan 0.000 0.561 129 V N 0.980 120.983 119.914 0.149 0.000 2.343 129 V HA -0.292 3.827 4.120 -0.002 0.000 0.247 129 V C 2.046 178.175 176.094 0.059 0.000 1.051 129 V CA 2.259 64.603 62.300 0.074 0.000 1.036 129 V CB -0.878 30.945 31.823 -0.001 0.000 0.654 129 V HN -0.041 nan 8.190 nan 0.000 0.451 130 D N -0.142 120.283 120.400 0.042 0.000 2.103 130 D HA -0.223 4.416 4.640 -0.002 0.000 0.190 130 D C 2.343 178.677 176.300 0.056 0.000 0.997 130 D CA 1.660 55.682 54.000 0.037 0.000 0.833 130 D CB -0.374 40.443 40.800 0.028 0.000 0.961 130 D HN 0.526 nan 8.370 nan 0.000 0.447 131 Q N -0.015 119.836 119.800 0.084 0.000 2.045 131 Q HA -0.156 4.183 4.340 -0.002 0.000 0.206 131 Q C 2.572 178.607 176.000 0.058 0.000 0.991 131 Q CA 1.029 56.876 55.803 0.072 0.000 0.851 131 Q CB -0.215 28.576 28.738 0.089 0.000 0.911 131 Q HN 0.388 nan 8.270 nan 0.000 0.418 132 I N 0.668 121.280 120.570 0.071 0.000 2.151 132 I HA -0.328 3.841 4.170 -0.002 0.000 0.243 132 I C 2.455 178.604 176.117 0.054 0.000 1.080 132 I CA 1.157 62.495 61.300 0.063 0.000 1.339 132 I CB -0.560 37.488 38.000 0.079 0.000 1.039 132 I HN 0.203 nan 8.210 nan 0.000 0.409 133 A N 0.676 123.527 122.820 0.051 0.000 1.972 133 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 133 A C 2.540 180.144 177.584 0.033 0.000 1.169 133 A CA 1.773 53.833 52.037 0.040 0.000 0.635 133 A CB -0.694 18.326 19.000 0.033 0.000 0.810 133 A HN 0.462 nan 8.150 nan 0.000 0.446 134 A N -0.198 122.643 122.820 0.034 0.000 1.930 134 A HA -0.010 4.309 4.320 -0.002 0.000 0.217 134 A C 2.127 179.730 177.584 0.032 0.000 1.175 134 A CA 1.398 53.453 52.037 0.030 0.000 0.627 134 A CB -0.547 18.471 19.000 0.029 0.000 0.815 134 A HN 0.474 nan 8.150 nan 0.000 0.443 135 L N -0.192 121.052 121.223 0.036 0.000 2.083 135 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 135 L C 0.488 177.383 176.870 0.042 0.000 1.083 135 L CA 0.336 55.200 54.840 0.040 0.000 0.752 135 L CB -0.662 41.421 42.059 0.040 0.000 0.899 135 L HN 0.332 nan 8.230 nan 0.000 0.433 136 N N 0.255 118.978 118.700 0.038 0.000 2.424 136 N HA 0.010 4.749 4.740 -0.002 0.000 0.257 136 N C -0.226 175.296 175.510 0.020 0.000 1.250 136 N CA -0.184 52.884 53.050 0.030 0.000 0.946 136 N CB 0.312 38.818 38.487 0.031 0.000 1.175 136 N HN -0.053 nan 8.380 nan 0.000 0.477 137 D N -0.136 120.268 120.400 0.008 0.000 2.826 137 D HA -0.049 4.590 4.640 -0.002 0.000 0.229 137 D C 0.110 176.407 176.300 -0.005 0.000 1.091 137 D CA 0.398 54.398 54.000 -0.000 0.000 1.061 137 D CB -0.718 40.073 40.800 -0.014 0.000 1.155 137 D HN 0.194 nan 8.370 nan 0.000 0.450 138 S N 0.180 115.883 115.700 0.004 0.000 2.549 138 S HA 0.372 4.841 4.470 -0.002 0.000 0.283 138 S C 1.034 175.634 174.600 -0.001 0.000 1.320 138 S CA 0.149 58.350 58.200 0.002 0.000 1.058 138 S CB 0.802 64.009 63.200 0.011 0.000 0.882 138 S HN 0.501 nan 8.310 nan 0.000 0.498 139 K N 1.261 121.657 120.400 -0.006 0.000 2.601 139 K HA 0.197 4.516 4.320 -0.002 0.000 0.214 139 K C 0.895 177.492 176.600 -0.005 0.000 1.628 139 K CA 0.565 56.848 56.287 -0.006 0.000 1.036 139 K CB -0.156 32.337 32.500 -0.012 0.000 1.352 139 K HN 0.832 nan 8.250 nan 0.000 0.607 140 T N -1.754 112.796 114.554 -0.006 0.000 3.231 140 T HA 0.350 4.700 4.350 -0.002 0.000 0.292 140 T C 0.284 174.986 174.700 0.003 0.000 1.001 140 T CA -0.287 61.811 62.100 -0.003 0.000 0.920 140 T CB -0.241 68.622 68.868 -0.009 0.000 1.140 140 T HN 0.342 nan 8.240 nan 0.000 0.525 141 R N 1.050 121.554 120.500 0.006 0.000 2.401 141 R HA 0.523 4.862 4.340 -0.002 0.000 0.299 141 R C 1.155 177.462 176.300 0.012 0.000 1.064 141 R CA 0.574 56.681 56.100 0.011 0.000 1.000 141 R CB 0.485 30.792 30.300 0.011 0.000 0.973 141 R HN 0.343 nan 8.270 nan 0.000 0.438 142 K N 2.362 122.772 120.400 0.017 0.000 2.216 142 K HA 0.085 4.404 4.320 -0.002 0.000 0.207 142 K C 0.555 177.166 176.600 0.019 0.000 1.041 142 K CA 1.131 57.429 56.287 0.020 0.000 0.966 142 K CB -0.438 32.078 32.500 0.027 0.000 0.955 142 K HN 0.671 nan 8.250 nan 0.000 0.468 143 T N 2.957 117.523 114.554 0.020 0.000 2.727 143 T HA 0.387 4.736 4.350 -0.002 0.000 0.295 143 T C 0.220 174.904 174.700 -0.026 0.000 0.915 143 T CA 0.150 62.253 62.100 0.004 0.000 1.066 143 T CB 0.661 69.540 68.868 0.018 0.000 0.891 143 T HN 0.666 nan 8.240 nan 0.000 0.516 144 T N -0.831 113.700 114.554 -0.037 0.000 2.919 144 T HA 0.440 4.789 4.350 -0.002 0.000 0.282 144 T C 1.790 176.443 174.700 -0.078 0.000 1.020 144 T CA -0.265 61.809 62.100 -0.045 0.000 0.994 144 T CB 1.327 70.183 68.868 -0.020 0.000 1.180 144 T HN 0.353 nan 8.240 nan 0.000 0.566 145 S N -0.213 115.442 115.700 -0.074 0.000 2.382 145 S HA -0.181 4.288 4.470 -0.002 0.000 0.228 145 S C 1.824 176.392 174.600 -0.053 0.000 1.027 145 S CA 1.551 59.699 58.200 -0.087 0.000 0.991 145 S CB -0.886 62.258 63.200 -0.092 0.000 0.823 145 S HN 0.842 nan 8.310 nan 0.000 0.469 146 E N 1.623 121.803 120.200 -0.033 0.000 2.118 146 E HA -0.109 4.240 4.350 -0.002 0.000 0.195 146 E C 1.975 178.574 176.600 -0.002 0.000 0.992 146 E CA 2.031 58.423 56.400 -0.013 0.000 0.804 146 E CB -1.057 28.639 29.700 -0.006 0.000 0.741 146 E HN 0.611 nan 8.360 nan 0.000 0.458 147 T N -0.194 114.353 114.554 -0.010 0.000 2.708 147 T HA -0.132 4.217 4.350 -0.002 0.000 0.266 147 T C 1.847 176.572 174.700 0.042 0.000 1.037 147 T CA 1.469 63.577 62.100 0.014 0.000 1.146 147 T CB -0.378 68.491 68.868 0.001 0.000 0.865 147 T HN 0.049 nan 8.240 nan 0.000 0.435 148 V N 1.345 121.231 119.914 -0.046 0.000 2.546 148 V HA -0.132 3.987 4.120 -0.002 0.000 0.254 148 V C 1.464 177.627 176.094 0.115 0.000 1.076 148 V CA 1.225 63.538 62.300 0.021 0.000 1.087 148 V CB -0.793 31.029 31.823 -0.001 0.000 0.674 148 V HN 0.407 nan 8.190 nan 0.000 0.470 149 R N 0.824 121.357 120.500 0.054 0.000 3.152 149 R HA 0.383 4.722 4.340 -0.002 0.000 0.209 149 R C 0.061 176.393 176.300 0.054 0.000 1.649 149 R CA 0.392 56.516 56.100 0.040 0.000 1.185 149 R CB -0.317 29.993 30.300 0.016 0.000 1.258 149 R HN 0.525 nan 8.270 nan 0.000 0.656 197 N N 0.989 119.720 118.700 0.052 0.000 2.395 197 N HA 0.077 4.816 4.740 -0.002 0.000 0.175 197 N C 1.575 177.137 175.510 0.087 0.000 1.029 197 N CA 0.624 53.734 53.050 0.101 0.000 0.897 197 N CB -0.050 38.482 38.487 0.074 0.000 0.991 197 N HN 0.366 nan 8.380 nan 0.000 0.441 198 K N 0.884 121.288 120.400 0.006 0.000 2.228 198 K HA -0.007 4.313 4.320 -0.002 0.000 0.202 198 K C 1.326 177.803 176.600 -0.205 0.000 1.051 198 K CA 0.658 56.865 56.287 -0.134 0.000 0.960 198 K CB 0.232 32.705 32.500 -0.045 0.000 0.743 198 K HN 0.270 nan 8.250 nan 0.000 0.458 199 E N -0.346 119.817 120.200 -0.062 0.000 2.107 199 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 199 E C 1.695 178.304 176.600 0.014 0.000 0.982 199 E CA 0.879 57.252 56.400 -0.045 0.000 0.809 199 E CB -0.084 29.623 29.700 0.012 0.000 0.756 199 E HN 0.282 nan 8.360 nan 0.000 0.459 200 F N 1.363 121.263 119.950 -0.084 0.000 2.187 200 F HA -0.020 4.505 4.527 -0.003 0.000 0.295 200 F C 1.842 177.626 175.800 -0.027 0.000 1.091 200 F CA 0.896 58.873 58.000 -0.039 0.000 1.308 200 F CB -0.097 38.875 39.000 -0.047 0.000 1.030 200 F HN -0.140 nan 8.300 nan 0.000 0.487 201 L N 0.007 121.002 121.223 -0.380 0.000 2.201 201 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 201 L C 2.392 178.944 176.870 -0.531 0.000 1.105 201 L CA 0.824 55.341 54.840 -0.539 0.000 0.775 201 L CB -0.603 41.204 42.059 -0.420 0.000 0.913 201 L HN 0.272 nan 8.230 nan 0.000 0.440 202 L N -1.608 119.301 121.223 -0.524 0.000 2.044 202 L HA -0.239 4.100 4.340 -0.002 0.000 0.205 202 L C 2.573 179.392 176.870 -0.086 0.000 1.075 202 L CA 1.317 55.978 54.840 -0.299 0.000 0.747 202 L CB -0.517 41.399 42.059 -0.238 0.000 0.903 202 L HN 0.208 nan 8.230 nan 0.000 0.435 203 Y N 0.149 120.332 120.300 -0.196 0.000 2.242 203 Y HA -0.261 4.288 4.550 -0.002 0.000 0.291 203 Y C 2.321 178.149 175.900 -0.120 0.000 1.137 203 Y CA 1.406 59.430 58.100 -0.126 0.000 1.181 203 Y CB 0.064 38.485 38.460 -0.066 0.000 0.989 203 Y HN 0.068 nan 8.280 nan 0.000 0.527 204 L N 0.843 122.009 121.223 -0.095 0.000 2.109 204 L HA 0.042 4.381 4.340 -0.002 0.000 0.207 204 L C 2.392 179.234 176.870 -0.045 0.000 1.086 204 L CA 1.914 56.682 54.840 -0.119 0.000 0.760 204 L CB -1.341 40.451 42.059 -0.444 0.000 0.910 204 L HN 0.259 nan 8.230 nan 0.000 0.437 205 A N -0.368 122.422 122.820 -0.050 0.000 1.940 205 A HA -0.110 4.209 4.320 -0.002 0.000 0.219 205 A C 2.311 179.889 177.584 -0.011 0.000 1.176 205 A CA 1.673 53.767 52.037 0.095 0.000 0.631 205 A CB -1.508 17.660 19.000 0.280 0.000 0.814 205 A HN 0.531 nan 8.150 nan 0.000 0.446 206 G N -1.611 106.985 108.800 -0.340 0.000 2.404 206 G HA2 -0.154 3.806 3.960 -0.002 0.000 0.214 206 G HA3 -0.154 3.806 3.960 -0.002 0.000 0.214 206 G C 1.439 176.160 174.900 -0.297 0.000 1.189 206 G CA 0.993 45.674 45.100 -0.699 0.000 0.789 206 G HN 0.429 nan 8.290 nan 0.000 0.533 207 F N 1.154 120.841 119.950 -0.437 0.000 2.171 207 F HA -0.078 4.448 4.527 -0.003 0.000 0.300 207 F C 2.737 178.452 175.800 -0.142 0.000 1.090 207 F CA 1.099 58.922 58.000 -0.295 0.000 1.293 207 F CB -0.107 38.781 39.000 -0.187 0.000 1.013 207 F HN 0.000 nan 8.300 nan 0.000 0.486 208 V N -0.142 119.815 119.914 0.072 0.000 2.307 208 V HA -0.281 3.838 4.120 -0.002 0.000 0.245 208 V C 2.066 178.169 176.094 0.015 0.000 1.045 208 V CA 2.128 64.495 62.300 0.110 0.000 1.024 208 V CB -0.643 31.385 31.823 0.342 0.000 0.651 208 V HN 0.212 nan 8.190 nan 0.000 0.449 209 D N 0.212 120.648 120.400 0.059 0.000 2.221 209 D HA -0.112 4.527 4.640 -0.002 0.000 0.204 209 D C 2.354 178.622 176.300 -0.054 0.000 0.982 209 D CA 1.741 55.815 54.000 0.122 0.000 0.857 209 D CB 0.003 41.011 40.800 0.347 0.000 0.934 209 D HN 0.632 nan 8.370 nan 0.000 0.475 210 S N -0.153 115.310 115.700 -0.394 0.000 2.310 210 S HA -0.025 4.445 4.470 -0.002 0.000 0.205 210 S C 1.307 175.550 174.600 -0.594 0.000 1.020 210 S CA 0.332 58.042 58.200 -0.816 0.000 0.939 210 S CB -0.130 62.290 63.200 -1.299 0.000 0.919 210 S HN -0.092 nan 8.310 nan 0.000 0.501 211 D N 2.145 122.118 120.400 -0.713 0.000 2.325 211 D HA 0.392 5.031 4.640 -0.002 0.000 0.225 211 D C 0.659 176.728 176.300 -0.387 0.000 1.096 211 D CA 0.193 53.830 54.000 -0.605 0.000 0.844 211 D CB 0.264 40.543 40.800 -0.869 0.000 0.925 211 D HN 0.491 nan 8.370 nan 0.000 0.513 212 G N -0.754 107.876 108.800 -0.283 0.000 2.705 212 G HA2 0.526 4.485 3.960 -0.002 0.000 0.299 212 G HA3 0.526 4.485 3.960 -0.002 0.000 0.299 212 G C -0.905 173.935 174.900 -0.101 0.000 1.315 212 G CA -0.481 44.522 45.100 -0.161 0.000 1.045 212 G HN 0.011 nan 8.290 nan 0.000 0.517 213 S N -1.109 114.546 115.700 -0.076 0.000 2.592 213 S HA 0.466 4.935 4.470 -0.002 0.000 0.275 213 S C -1.263 173.370 174.600 0.055 0.000 1.169 213 S CA -0.643 57.545 58.200 -0.020 0.000 0.958 213 S CB 0.721 63.888 63.200 -0.055 0.000 1.095 213 S HN 0.474 nan 8.310 nan 0.000 0.471 214 I N 5.615 126.259 120.570 0.123 0.000 2.354 214 I HA 0.487 4.656 4.170 -0.002 0.000 0.286 214 I C -0.760 175.425 176.117 0.114 0.000 1.007 214 I CA -0.496 60.913 61.300 0.181 0.000 1.167 214 I CB 1.194 39.325 38.000 0.219 0.000 1.320 214 I HN 0.519 nan 8.210 nan 0.000 0.458 215 I N 5.546 126.178 120.570 0.104 0.000 2.530 215 I HA 0.725 4.894 4.170 -0.002 0.000 0.297 215 I C -0.086 176.078 176.117 0.078 0.000 1.011 215 I CA -0.532 60.810 61.300 0.070 0.000 1.107 215 I CB 2.112 40.138 38.000 0.042 0.000 1.285 215 I HN 0.563 nan 8.210 nan 0.000 0.436 216 A N 5.445 128.304 122.820 0.066 0.000 2.359 216 A HA 0.794 5.114 4.320 -0.002 0.000 0.303 216 A C -0.977 176.636 177.584 0.048 0.000 1.066 216 A CA -0.513 51.563 52.037 0.065 0.000 0.730 216 A CB 1.293 20.338 19.000 0.076 0.000 1.211 216 A HN 0.724 nan 8.150 nan 0.000 0.439 217 Q N 0.980 120.807 119.800 0.045 0.000 2.394 217 Q HA 0.625 4.964 4.340 -0.002 0.000 0.273 217 Q C -1.339 174.689 176.000 0.046 0.000 1.089 217 Q CA -0.565 55.263 55.803 0.041 0.000 0.812 217 Q CB 2.870 31.632 28.738 0.039 0.000 1.353 217 Q HN 0.714 nan 8.270 nan 0.000 0.438 218 I N 2.064 122.666 120.570 0.053 0.000 2.328 218 I HA 0.288 4.457 4.170 -0.002 0.000 0.287 218 I C -0.574 175.636 176.117 0.155 0.000 1.012 218 I CA -0.447 60.907 61.300 0.091 0.000 1.195 218 I CB 0.831 38.853 38.000 0.037 0.000 1.350 218 I HN 0.245 nan 8.210 nan 0.000 0.464 219 K N 7.609 128.116 120.400 0.178 0.000 2.316 219 K HA 0.403 4.722 4.320 -0.002 0.000 0.267 219 K C -2.542 174.155 176.600 0.162 0.000 1.025 219 K CA -1.851 54.525 56.287 0.148 0.000 0.896 219 K CB 1.035 33.585 32.500 0.083 0.000 1.124 219 K HN 0.156 nan 8.250 nan 0.000 0.451 220 P HA -0.065 nan 4.420 nan 0.000 0.258 220 P C -0.832 176.401 177.300 -0.112 0.000 1.172 220 P CA 0.421 63.468 63.100 -0.089 0.000 0.762 220 P CB 0.409 32.096 31.700 -0.022 0.000 0.764 221 R N 3.282 123.668 120.500 -0.190 0.000 2.522 221 R HA 0.103 4.442 4.340 -0.002 0.000 0.273 221 R C 0.752 176.980 176.300 -0.121 0.000 1.133 221 R CA -0.480 55.556 56.100 -0.107 0.000 0.969 221 R CB 1.020 31.291 30.300 -0.048 0.000 1.235 221 R HN 0.293 nan 8.270 nan 0.000 0.433 222 Q N 0.851 120.596 119.800 -0.091 0.000 2.020 222 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 222 Q C 1.546 177.504 176.000 -0.071 0.000 0.982 222 Q CA 2.344 58.100 55.803 -0.080 0.000 0.838 222 Q CB -0.097 28.607 28.738 -0.057 0.000 0.899 222 Q HN 0.771 nan 8.270 nan 0.000 0.423 223 S N 0.335 115.999 115.700 -0.061 0.000 2.507 223 S HA -0.044 4.426 4.470 -0.002 0.000 0.235 223 S C 0.889 175.443 174.600 -0.075 0.000 0.988 223 S CA -0.018 58.147 58.200 -0.058 0.000 0.944 223 S CB -0.250 62.922 63.200 -0.047 0.000 0.762 223 S HN 0.210 nan 8.310 nan 0.000 0.526 224 N N 1.798 120.448 118.700 -0.085 0.000 2.492 224 N HA 0.150 4.889 4.740 -0.002 0.000 0.262 224 N C 1.516 176.927 175.510 -0.164 0.000 1.202 224 N CA 0.620 53.601 53.050 -0.116 0.000 0.926 224 N CB 0.937 39.372 38.487 -0.087 0.000 1.078 224 N HN 0.513 nan 8.380 nan 0.000 0.454 225 K N 3.010 123.246 120.400 -0.273 0.000 2.034 225 K HA -0.176 4.143 4.320 -0.002 0.000 0.214 225 K C 0.996 177.447 176.600 -0.250 0.000 1.051 225 K CA 1.718 57.781 56.287 -0.372 0.000 0.931 225 K CB -0.689 31.390 32.500 -0.700 0.000 0.715 225 K HN 0.529 nan 8.250 nan 0.000 0.446 226 F N -0.025 119.734 119.950 -0.317 0.000 2.730 226 F HA 0.366 4.901 4.527 0.013 0.000 0.295 226 F C 1.767 177.449 175.800 -0.197 0.000 1.143 226 F CA -0.281 57.499 58.000 -0.367 0.000 1.367 226 F CB -0.199 38.309 39.000 -0.819 0.000 0.970 226 F HN 0.527 nan 8.300 nan 0.000 0.514 227 K N -0.660 119.718 120.400 -0.036 0.000 3.529 227 K HA -0.293 4.026 4.320 -0.002 0.000 0.313 227 K C -0.241 176.175 176.600 -0.307 0.000 1.316 227 K CA 2.087 58.293 56.287 -0.135 0.000 0.988 227 K CB -2.957 29.466 32.500 -0.128 0.000 1.252 227 K HN 0.621 nan 8.250 nan 0.000 0.438 228 H N -1.542 117.549 119.070 0.036 0.000 2.851 228 H HA 0.660 5.214 4.556 -0.002 0.000 0.372 228 H C -0.531 174.933 175.328 0.226 0.000 1.158 228 H CA -0.450 55.691 56.048 0.155 0.000 1.159 228 H CB 2.007 31.942 29.762 0.287 0.000 1.757 228 H HN 0.381 nan 8.280 nan 0.000 0.546 229 Q N 2.414 122.394 119.800 0.301 0.000 2.333 229 Q HA 0.398 4.737 4.340 -0.002 0.000 0.268 229 Q C -1.582 174.541 176.000 0.205 0.000 1.007 229 Q CA -0.612 55.328 55.803 0.227 0.000 0.810 229 Q CB 0.938 29.743 28.738 0.112 0.000 1.264 229 Q HN 0.609 nan 8.270 nan 0.000 0.452 230 L N 2.339 123.675 121.223 0.188 0.000 2.397 230 L HA 0.495 4.834 4.340 -0.002 0.000 0.271 230 L C 0.009 176.926 176.870 0.079 0.000 1.148 230 L CA -0.342 54.553 54.840 0.092 0.000 0.825 230 L CB 1.259 43.334 42.059 0.027 0.000 1.117 230 L HN 0.629 nan 8.230 nan 0.000 0.456 231 S N 3.326 119.064 115.700 0.063 0.000 2.677 231 S HA 0.648 5.117 4.470 -0.002 0.000 0.283 231 S C -0.853 173.786 174.600 0.064 0.000 1.159 231 S CA -0.600 57.637 58.200 0.061 0.000 1.001 231 S CB 0.766 63.996 63.200 0.050 0.000 1.032 231 S HN 0.419 nan 8.310 nan 0.000 0.487 232 L N 3.516 124.786 121.223 0.077 0.000 2.334 232 L HA 0.756 5.095 4.340 -0.002 0.000 0.276 232 L C -0.399 176.533 176.870 0.102 0.000 1.014 232 L CA -0.614 54.283 54.840 0.096 0.000 0.815 232 L CB 2.375 44.502 42.059 0.114 0.000 1.268 232 L HN 0.546 nan 8.230 nan 0.000 0.428 233 T N 1.582 116.207 114.554 0.118 0.000 3.032 233 T HA 0.352 4.701 4.350 -0.002 0.000 0.312 233 T C -1.238 173.578 174.700 0.194 0.000 1.078 233 T CA -0.442 61.730 62.100 0.121 0.000 1.028 233 T CB 1.567 70.468 68.868 0.055 0.000 1.091 233 T HN 0.283 nan 8.240 nan 0.000 0.457 234 F N 3.371 123.359 119.950 0.063 0.000 2.404 234 F HA 0.771 5.296 4.527 -0.004 0.000 0.354 234 F C -0.345 175.507 175.800 0.086 0.000 1.122 234 F CA -0.772 57.286 58.000 0.096 0.000 1.080 234 F CB 0.429 39.497 39.000 0.113 0.000 1.131 234 F HN 0.731 nan 8.300 nan 0.000 0.471 235 A N 5.331 127.804 122.820 -0.579 0.000 2.435 235 A HA 0.841 5.160 4.320 -0.002 0.000 0.304 235 A C -1.871 175.408 177.584 -0.508 0.000 1.064 235 A CA -0.701 51.068 52.037 -0.446 0.000 0.727 235 A CB 1.695 20.587 19.000 -0.181 0.000 1.284 235 A HN 0.612 nan 8.150 nan 0.000 0.415 236 V N 1.276 121.049 119.914 -0.235 0.000 2.638 236 V HA 0.645 4.764 4.120 -0.002 0.000 0.306 236 V C -0.167 175.938 176.094 0.017 0.000 1.052 236 V CA -0.405 61.846 62.300 -0.080 0.000 0.885 236 V CB 2.104 33.986 31.823 0.100 0.000 0.999 236 V HN 0.976 nan 8.190 nan 0.000 0.424 237 T N 3.926 118.464 114.554 -0.027 0.000 2.888 237 T HA 0.769 5.118 4.350 -0.002 0.000 0.284 237 T C -0.866 173.830 174.700 -0.006 0.000 1.017 237 T CA -0.580 61.509 62.100 -0.018 0.000 1.022 237 T CB 1.747 70.577 68.868 -0.064 0.000 1.013 237 T HN 0.638 nan 8.240 nan 0.000 0.465 238 Q N 1.349 121.154 119.800 0.009 0.000 2.403 238 Q HA 0.298 4.637 4.340 -0.002 0.000 0.267 238 Q C -1.142 174.850 176.000 -0.014 0.000 0.991 238 Q CA -0.638 55.162 55.803 -0.005 0.000 0.906 238 Q CB 1.475 30.232 28.738 0.031 0.000 1.422 238 Q HN 0.596 nan 8.270 nan 0.000 0.400 239 K N 1.070 121.453 120.400 -0.029 0.000 2.578 239 K HA -0.070 4.249 4.320 -0.002 0.000 0.279 239 K C 0.179 176.778 176.600 -0.002 0.000 0.983 239 K CA 1.198 57.477 56.287 -0.014 0.000 1.078 239 K CB 0.453 32.944 32.500 -0.015 0.000 0.852 239 K HN 0.768 nan 8.250 nan 0.000 0.490 240 T N 3.133 117.696 114.554 0.015 0.000 2.929 240 T HA -0.183 4.166 4.350 -0.002 0.000 0.271 240 T C 1.487 176.217 174.700 0.050 0.000 1.085 240 T CA 1.605 63.724 62.100 0.030 0.000 1.125 240 T CB -0.102 68.788 68.868 0.036 0.000 0.874 240 T HN 0.742 nan 8.240 nan 0.000 0.494 241 Q N 0.941 120.775 119.800 0.058 0.000 2.436 241 Q HA 0.026 4.365 4.340 -0.002 0.000 0.209 241 Q C 1.470 177.569 176.000 0.166 0.000 0.965 241 Q CA 0.874 56.743 55.803 0.109 0.000 0.910 241 Q CB -0.109 28.687 28.738 0.097 0.000 0.980 241 Q HN 0.344 nan 8.270 nan 0.000 0.491 242 R N 0.291 120.806 120.500 0.025 0.000 2.633 242 R HA 0.253 4.592 4.340 -0.002 0.000 0.348 242 R C 1.302 177.358 176.300 -0.407 0.000 1.100 242 R CA -0.276 55.682 56.100 -0.238 0.000 1.068 242 R CB 0.237 30.375 30.300 -0.270 0.000 1.351 242 R HN 0.187 nan 8.270 nan 0.000 0.575 243 R N 1.585 122.017 120.500 -0.114 0.000 2.127 243 R HA -0.148 4.191 4.340 -0.002 0.000 0.238 243 R C 1.681 177.949 176.300 -0.052 0.000 1.134 243 R CA 1.835 57.911 56.100 -0.041 0.000 0.975 243 R CB -0.073 30.259 30.300 0.053 0.000 0.865 243 R HN 0.500 nan 8.270 nan 0.000 0.447 244 W N -0.421 120.939 121.300 0.099 0.000 2.387 244 W HA -0.216 4.443 4.660 -0.001 0.000 0.272 244 W C 1.253 177.827 176.519 0.092 0.000 1.224 244 W CA 0.147 57.536 57.345 0.074 0.000 1.210 244 W CB -0.933 28.562 29.460 0.058 0.000 1.125 244 W HN 0.083 nan 8.180 nan 0.000 0.572 245 F N 1.717 121.132 119.950 -0.892 0.000 2.219 245 F HA 0.069 4.596 4.527 -0.001 0.000 0.294 245 F C 2.360 177.945 175.800 -0.358 0.000 1.086 245 F CA 1.387 58.879 58.000 -0.846 0.000 1.330 245 F CB -0.536 37.691 39.000 -1.288 0.000 1.047 245 F HN -0.302 nan 8.300 nan 0.000 0.495 246 L N -0.027 121.140 121.223 -0.093 0.000 2.217 246 L HA -0.149 4.190 4.340 -0.002 0.000 0.211 246 L C 1.855 178.696 176.870 -0.047 0.000 1.107 246 L CA 0.787 55.607 54.840 -0.034 0.000 0.783 246 L CB -0.741 41.379 42.059 0.103 0.000 0.919 246 L HN 0.099 nan 8.230 nan 0.000 0.442 247 D N 0.847 121.228 120.400 -0.031 0.000 2.097 247 D HA -0.168 4.471 4.640 -0.002 0.000 0.197 247 D C 2.463 178.731 176.300 -0.054 0.000 0.984 247 D CA 1.827 55.827 54.000 0.001 0.000 0.826 247 D CB -0.005 40.829 40.800 0.056 0.000 0.973 247 D HN 0.271 nan 8.370 nan 0.000 0.460 248 K N 1.309 121.646 120.400 -0.105 0.000 2.113 248 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 248 K C 2.372 178.840 176.600 -0.220 0.000 1.047 248 K CA 1.072 57.266 56.287 -0.155 0.000 0.928 248 K CB -1.262 31.114 32.500 -0.207 0.000 0.716 248 K HN 0.202 nan 8.250 nan 0.000 0.446 249 L N 0.311 121.348 121.223 -0.310 0.000 1.989 249 L HA -0.191 4.148 4.340 -0.002 0.000 0.211 249 L C 2.614 179.338 176.870 -0.243 0.000 1.071 249 L CA 1.291 55.933 54.840 -0.329 0.000 0.749 249 L CB -0.783 40.937 42.059 -0.566 0.000 0.890 249 L HN 0.224 nan 8.230 nan 0.000 0.431 250 V N 0.218 120.055 119.914 -0.128 0.000 2.317 250 V HA -0.351 3.768 4.120 -0.002 0.000 0.251 250 V C 2.161 178.230 176.094 -0.043 0.000 1.065 250 V CA 2.138 64.451 62.300 0.021 0.000 1.049 250 V CB -0.656 31.205 31.823 0.064 0.000 0.651 250 V HN 0.484 nan 8.190 nan 0.000 0.450 251 D N -0.339 120.016 120.400 -0.075 0.000 2.117 251 D HA -0.139 4.500 4.640 -0.002 0.000 0.198 251 D C 2.224 178.449 176.300 -0.124 0.000 0.982 251 D CA 1.366 55.314 54.000 -0.087 0.000 0.828 251 D CB -0.170 40.577 40.800 -0.089 0.000 0.967 251 D HN 0.577 nan 8.370 nan 0.000 0.464 252 E N -0.113 119.983 120.200 -0.172 0.000 2.170 252 E HA 0.064 4.413 4.350 -0.002 0.000 0.191 252 E C 2.201 178.681 176.600 -0.200 0.000 0.981 252 E CA 0.203 56.423 56.400 -0.300 0.000 0.830 252 E CB 0.250 29.661 29.700 -0.482 0.000 0.775 252 E HN 0.259 nan 8.360 nan 0.000 0.470 253 I N -0.499 120.050 120.570 -0.034 0.000 2.716 253 I HA 0.002 4.171 4.170 -0.002 0.000 0.259 253 I C 1.826 177.977 176.117 0.056 0.000 1.172 253 I CA 0.862 62.221 61.300 0.098 0.000 1.478 253 I CB 0.038 38.070 38.000 0.054 0.000 1.104 253 I HN 0.325 nan 8.210 nan 0.000 0.439 254 G N 1.090 109.890 108.800 -0.000 0.000 2.317 254 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.227 254 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.227 254 G C 0.435 175.325 174.900 -0.016 0.000 1.042 254 G CA 0.206 45.302 45.100 -0.007 0.000 0.623 254 G HN 0.373 nan 8.290 nan 0.000 0.509 255 V N -2.373 117.544 119.914 0.005 0.000 3.158 255 V HA 1.034 5.154 4.120 -0.002 0.000 0.311 255 V C 0.753 176.823 176.094 -0.039 0.000 1.181 255 V CA 0.258 62.526 62.300 -0.053 0.000 1.054 255 V CB 1.330 33.136 31.823 -0.029 0.000 1.085 255 V HN 2.446 nan 8.190 nan 0.000 0.446 256 G N 0.088 108.700 108.800 -0.313 0.000 2.655 256 G HA2 0.087 4.046 3.960 -0.002 0.000 0.680 256 G HA3 0.087 4.046 3.960 -0.002 0.000 0.680 256 G C -1.529 172.933 174.900 -0.731 0.000 1.302 256 G CA -0.095 44.722 45.100 -0.472 0.000 0.872 256 G HN 1.762 nan 8.290 nan 0.000 0.540 257 Y N -2.092 118.020 120.300 -0.315 0.000 2.609 257 Y HA 0.640 5.187 4.550 -0.005 0.000 0.342 257 Y C 0.320 175.945 175.900 -0.459 0.000 1.058 257 Y CA -1.181 56.699 58.100 -0.367 0.000 1.055 257 Y CB 2.208 40.327 38.460 -0.568 0.000 1.292 257 Y HN 0.503 nan 8.280 nan 0.000 0.476 258 V N 2.242 122.005 119.914 -0.251 0.000 2.370 258 V HA 0.362 4.481 4.120 -0.002 0.000 0.283 258 V C -1.230 174.652 176.094 -0.354 0.000 1.023 258 V CA -0.912 61.287 62.300 -0.168 0.000 0.857 258 V CB 0.428 32.250 31.823 -0.003 0.000 0.985 258 V HN 0.569 nan 8.190 nan 0.000 0.443 259 Y N 1.997 122.320 120.300 0.038 0.000 2.429 259 Y HA 0.583 5.131 4.550 -0.004 0.000 0.342 259 Y C 0.101 176.009 175.900 0.013 0.000 1.004 259 Y CA -1.060 57.048 58.100 0.013 0.000 1.075 259 Y CB 1.472 39.923 38.460 -0.015 0.000 1.214 259 Y HN 0.538 nan 8.280 nan 0.000 0.455 260 D N 0.819 121.312 120.400 0.155 0.000 2.217 260 D HA 0.585 5.224 4.640 -0.002 0.000 0.248 260 D C -0.865 175.480 176.300 0.075 0.000 1.008 260 D CA -0.456 53.599 54.000 0.091 0.000 0.914 260 D CB 1.988 42.826 40.800 0.063 0.000 1.182 260 D HN 0.362 nan 8.370 nan 0.000 0.451 261 S N -0.229 115.499 115.700 0.047 0.000 2.586 261 S HA 0.506 4.975 4.470 -0.002 0.000 0.296 261 S C 0.320 174.930 174.600 0.017 0.000 1.120 261 S CA 0.163 58.380 58.200 0.028 0.000 0.927 261 S CB 0.450 63.661 63.200 0.018 0.000 1.114 261 S HN 0.814 nan 8.310 nan 0.000 0.453 262 G N 3.959 112.766 108.800 0.012 0.000 2.651 262 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.315 262 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.315 262 G C 0.973 175.880 174.900 0.012 0.000 1.258 262 G CA 1.249 46.353 45.100 0.008 0.000 1.002 262 G HN 2.061 nan 8.290 nan 0.000 0.551 263 S N -0.163 115.541 115.700 0.008 0.000 2.577 263 S HA 0.524 4.993 4.470 -0.002 0.000 0.219 263 S C 0.730 175.336 174.600 0.010 0.000 0.962 263 S CA 0.965 59.170 58.200 0.010 0.000 0.921 263 S CB -0.051 63.152 63.200 0.004 0.000 0.789 263 S HN 2.129 nan 8.310 nan 0.000 0.497 264 V N -2.067 117.853 119.914 0.011 0.000 3.113 264 V HA 0.925 5.044 4.120 -0.002 0.000 0.316 264 V C -0.715 175.396 176.094 0.028 0.000 1.125 264 V CA -0.738 61.569 62.300 0.012 0.000 1.026 264 V CB 1.740 33.562 31.823 -0.002 0.000 1.080 264 V HN 0.194 nan 8.190 nan 0.000 0.444 265 S N 0.903 116.624 115.700 0.035 0.000 2.599 265 S HA 0.727 5.197 4.470 -0.002 0.000 0.287 265 S C -1.557 173.086 174.600 0.072 0.000 1.105 265 S CA -0.624 57.612 58.200 0.061 0.000 0.899 265 S CB 1.770 65.004 63.200 0.057 0.000 1.100 265 S HN 0.938 nan 8.310 nan 0.000 0.482 266 D N 0.787 121.252 120.400 0.109 0.000 2.481 266 D HA 0.341 4.980 4.640 -0.002 0.000 0.244 266 D C -1.357 175.040 176.300 0.162 0.000 1.057 266 D CA -0.346 53.724 54.000 0.116 0.000 0.848 266 D CB 1.280 42.141 40.800 0.102 0.000 1.388 266 D HN 0.488 nan 8.370 nan 0.000 0.475 267 Y N 1.885 122.205 120.300 0.033 0.000 2.313 267 Y HA 0.444 4.995 4.550 0.001 0.000 0.332 267 Y C -0.288 175.622 175.900 0.017 0.000 1.071 267 Y CA -0.117 57.998 58.100 0.025 0.000 1.169 267 Y CB 0.657 39.118 38.460 0.002 0.000 1.192 267 Y HN 0.164 nan 8.280 nan 0.000 0.487 268 R N 5.210 125.372 120.500 -0.564 0.000 2.750 268 R HA 0.658 4.997 4.340 -0.002 0.000 0.281 268 R C -2.163 173.880 176.300 -0.428 0.000 0.972 268 R CA -1.276 54.633 56.100 -0.319 0.000 0.912 268 R CB 2.038 32.362 30.300 0.040 0.000 1.187 268 R HN 0.674 nan 8.270 nan 0.000 0.464 269 L N 1.178 122.325 121.223 -0.127 0.000 2.491 269 L HA 0.376 4.715 4.340 -0.002 0.000 0.267 269 L C -0.662 176.270 176.870 0.103 0.000 0.971 269 L CA 0.402 55.245 54.840 0.004 0.000 0.857 269 L CB 2.246 44.365 42.059 0.100 0.000 1.226 269 L HN 0.609 nan 8.230 nan 0.000 0.408 270 S N 1.648 117.407 115.700 0.098 0.000 2.649 270 S HA 0.239 4.708 4.470 -0.002 0.000 0.246 270 S C -0.131 174.530 174.600 0.102 0.000 1.057 270 S CA -0.253 58.007 58.200 0.099 0.000 1.051 270 S CB 0.301 63.545 63.200 0.073 0.000 1.018 270 S HN 0.721 nan 8.310 nan 0.000 0.569 271 E N 1.673 121.937 120.200 0.105 0.000 2.351 271 E HA 0.168 4.517 4.350 -0.002 0.000 0.266 271 E C 0.592 177.255 176.600 0.104 0.000 1.031 271 E CA -0.081 56.378 56.400 0.099 0.000 0.911 271 E CB 0.466 30.225 29.700 0.098 0.000 0.986 271 E HN 0.284 nan 8.360 nan 0.000 0.446 272 I N 2.723 123.351 120.570 0.098 0.000 2.236 272 I HA -0.392 3.777 4.170 -0.002 0.000 0.249 272 I C 2.631 178.822 176.117 0.123 0.000 1.102 272 I CA 2.092 63.457 61.300 0.108 0.000 1.365 272 I CB -0.623 37.427 38.000 0.083 0.000 1.051 272 I HN 0.605 nan 8.210 nan 0.000 0.420 273 K N 1.135 121.595 120.400 0.100 0.000 1.974 273 K HA -0.049 4.270 4.320 -0.002 0.000 0.211 273 K C 0.119 176.805 176.600 0.144 0.000 1.039 273 K CA 1.243 57.592 56.287 0.102 0.000 0.947 273 K CB -2.303 30.239 32.500 0.070 0.000 0.735 273 K HN 0.193 nan 8.250 nan 0.000 0.441 274 P HA -0.219 nan 4.420 nan 0.000 0.220 274 P C 1.591 178.994 177.300 0.171 0.000 1.155 274 P CA 1.317 64.495 63.100 0.129 0.000 0.880 274 P CB -0.094 31.660 31.700 0.090 0.000 0.790 275 L N -1.140 120.182 121.223 0.165 0.000 1.989 275 L HA -0.212 4.127 4.340 -0.002 0.000 0.211 275 L C 2.502 179.502 176.870 0.215 0.000 1.071 275 L CA 1.999 56.952 54.840 0.189 0.000 0.749 275 L CB -1.655 40.508 42.059 0.173 0.000 0.890 275 L HN 0.097 nan 8.230 nan 0.000 0.431 276 H N -0.394 118.745 119.070 0.115 0.000 2.352 276 H HA -0.199 4.357 4.556 0.000 0.000 0.299 276 H C 2.120 177.498 175.328 0.084 0.000 1.097 276 H CA 1.845 57.946 56.048 0.089 0.000 1.311 276 H CB -0.140 29.664 29.762 0.071 0.000 1.377 276 H HN 0.529 nan 8.280 nan 0.000 0.504 277 N N 0.498 119.337 118.700 0.232 0.000 2.069 277 N HA -0.202 4.537 4.740 -0.002 0.000 0.191 277 N C 2.146 177.718 175.510 0.103 0.000 1.031 277 N CA 1.517 54.665 53.050 0.163 0.000 0.852 277 N CB -0.737 37.851 38.487 0.168 0.000 1.018 277 N HN 0.322 nan 8.380 nan 0.000 0.423 278 F N 1.634 121.579 119.950 -0.009 0.000 2.075 278 F HA 0.002 4.528 4.527 -0.001 0.000 0.297 278 F C 2.358 178.092 175.800 -0.109 0.000 1.113 278 F CA 1.076 59.043 58.000 -0.055 0.000 1.218 278 F CB -0.471 38.474 39.000 -0.091 0.000 0.984 278 F HN -0.003 nan 8.300 nan 0.000 0.472 279 L N -0.379 120.800 121.223 -0.075 0.000 2.131 279 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 279 L C 2.262 178.984 176.870 -0.246 0.000 1.092 279 L CA 1.632 56.353 54.840 -0.199 0.000 0.759 279 L CB -1.145 40.881 42.059 -0.055 0.000 0.903 279 L HN 0.202 nan 8.230 nan 0.000 0.435 280 T N -1.042 113.369 114.554 -0.238 0.000 2.746 280 T HA -0.210 4.139 4.350 -0.002 0.000 0.267 280 T C 1.906 176.501 174.700 -0.176 0.000 1.039 280 T CA 1.212 63.182 62.100 -0.217 0.000 1.142 280 T CB -0.105 68.648 68.868 -0.191 0.000 0.866 280 T HN 0.395 nan 8.240 nan 0.000 0.444 281 Q N -0.029 119.665 119.800 -0.177 0.000 2.079 281 Q HA 0.037 4.376 4.340 -0.002 0.000 0.200 281 Q C 2.233 178.149 176.000 -0.139 0.000 0.974 281 Q CA 0.944 56.668 55.803 -0.131 0.000 0.840 281 Q CB -0.196 28.475 28.738 -0.111 0.000 0.898 281 Q HN 0.330 nan 8.270 nan 0.000 0.430 282 L N 0.842 121.869 121.223 -0.326 0.000 2.446 282 L HA -0.094 4.245 4.340 -0.002 0.000 0.219 282 L C 2.165 178.971 176.870 -0.107 0.000 1.116 282 L CA 1.212 55.899 54.840 -0.255 0.000 0.844 282 L CB -0.128 41.523 42.059 -0.680 0.000 0.970 282 L HN 0.121 nan 8.230 nan 0.000 0.457 283 Q N 0.054 119.748 119.800 -0.178 0.000 2.167 283 Q HA -0.037 4.302 4.340 -0.002 0.000 0.202 283 Q C -0.836 175.052 176.000 -0.186 0.000 0.970 283 Q CA 1.539 57.258 55.803 -0.141 0.000 0.855 283 Q CB -2.024 26.630 28.738 -0.140 0.000 0.911 283 Q HN 0.293 nan 8.270 nan 0.000 0.438 284 P HA -0.054 nan 4.420 nan 0.000 0.225 284 P C -0.051 176.935 177.300 -0.523 0.000 1.148 284 P CA 0.979 63.759 63.100 -0.534 0.000 0.779 284 P CB -0.054 31.130 31.700 -0.860 0.000 0.780 285 F N -2.171 117.762 119.950 -0.029 0.000 2.678 285 F HA 0.215 4.741 4.527 -0.002 0.000 0.305 285 F C 1.099 176.945 175.800 0.077 0.000 1.090 285 F CA -0.386 57.620 58.000 0.011 0.000 1.272 285 F CB -0.540 38.473 39.000 0.021 0.000 1.060 285 F HN -0.244 nan 8.300 nan 0.000 0.576 286 L N 0.746 122.082 121.223 0.189 0.000 2.417 286 L HA 0.215 4.554 4.340 -0.002 0.000 0.268 286 L C 1.156 178.127 176.870 0.168 0.000 1.158 286 L CA 0.088 55.062 54.840 0.223 0.000 0.819 286 L CB 1.128 43.278 42.059 0.151 0.000 1.112 286 L HN 0.062 nan 8.230 nan 0.000 0.458 287 K N 1.792 122.340 120.400 0.247 0.000 2.403 287 K HA 0.225 4.544 4.320 -0.002 0.000 0.199 287 K C 1.470 178.268 176.600 0.330 0.000 1.199 287 K CA 0.243 56.672 56.287 0.238 0.000 0.924 287 K CB 0.463 33.089 32.500 0.210 0.000 1.137 287 K HN 0.475 nan 8.250 nan 0.000 0.510 288 L N 0.715 122.111 121.223 0.288 0.000 2.253 288 L HA 0.085 4.424 4.340 -0.002 0.000 0.205 288 L C 1.157 178.134 176.870 0.177 0.000 1.078 288 L CA 0.863 55.844 54.840 0.235 0.000 0.805 288 L CB 0.112 42.233 42.059 0.104 0.000 0.963 288 L HN -0.025 nan 8.230 nan 0.000 0.459 289 K N -0.244 120.250 120.400 0.157 0.000 2.593 289 K HA 0.108 4.427 4.320 -0.002 0.000 0.208 289 K C 1.227 177.885 176.600 0.097 0.000 1.051 289 K CA -0.138 56.222 56.287 0.123 0.000 1.111 289 K CB 0.720 33.301 32.500 0.135 0.000 0.849 289 K HN 0.166 nan 8.250 nan 0.000 0.479 290 Q N 1.212 121.062 119.800 0.082 0.000 2.119 290 Q HA -0.125 4.214 4.340 -0.002 0.000 0.201 290 Q C 1.237 177.241 176.000 0.008 0.000 0.972 290 Q CA 1.523 57.347 55.803 0.034 0.000 0.847 290 Q CB 0.273 29.019 28.738 0.014 0.000 0.903 290 Q HN 0.171 nan 8.270 nan 0.000 0.433 291 K N 0.067 120.475 120.400 0.013 0.000 2.002 291 K HA -0.217 4.102 4.320 -0.002 0.000 0.209 291 K C 2.115 178.713 176.600 -0.003 0.000 1.048 291 K CA 1.779 58.061 56.287 -0.009 0.000 0.930 291 K CB -0.017 32.481 32.500 -0.004 0.000 0.714 291 K HN 0.113 nan 8.250 nan 0.000 0.438 292 Q N 0.208 120.026 119.800 0.029 0.000 2.077 292 Q HA -0.181 4.158 4.340 -0.002 0.000 0.206 292 Q C 2.108 178.135 176.000 0.044 0.000 0.989 292 Q CA 2.010 57.840 55.803 0.045 0.000 0.853 292 Q CB -0.385 28.396 28.738 0.072 0.000 0.907 292 Q HN 0.402 nan 8.270 nan 0.000 0.418 293 A N 1.068 123.913 122.820 0.042 0.000 1.883 293 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 293 A C 1.837 179.411 177.584 -0.017 0.000 1.186 293 A CA 1.793 53.846 52.037 0.027 0.000 0.624 293 A CB -0.634 18.371 19.000 0.009 0.000 0.822 293 A HN 0.343 nan 8.150 nan 0.000 0.444 294 N N 0.233 118.907 118.700 -0.043 0.000 2.058 294 N HA -0.100 4.639 4.740 -0.002 0.000 0.191 294 N C 1.758 177.219 175.510 -0.080 0.000 1.037 294 N CA 1.401 54.407 53.050 -0.075 0.000 0.848 294 N CB -0.611 37.821 38.487 -0.091 0.000 1.021 294 N HN 0.481 nan 8.380 nan 0.000 0.422 295 L N 0.821 121.996 121.223 -0.079 0.000 2.051 295 L HA -0.187 4.152 4.340 -0.002 0.000 0.214 295 L C 2.265 179.135 176.870 0.001 0.000 1.076 295 L CA 0.995 55.782 54.840 -0.087 0.000 0.758 295 L CB -0.443 41.590 42.059 -0.043 0.000 0.890 295 L HN 0.004 nan 8.230 nan 0.000 0.433 296 V N -0.209 119.728 119.914 0.037 0.000 2.515 296 V HA -0.247 3.872 4.120 -0.002 0.000 0.250 296 V C 2.274 178.429 176.094 0.101 0.000 1.058 296 V CA 1.381 63.733 62.300 0.087 0.000 1.064 296 V CB -0.156 31.727 31.823 0.100 0.000 0.675 296 V HN 0.345 nan 8.190 nan 0.000 0.461 297 L N -0.220 121.030 121.223 0.045 0.000 2.109 297 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 297 L C 2.521 179.472 176.870 0.135 0.000 1.086 297 L CA 1.681 56.563 54.840 0.069 0.000 0.760 297 L CB -0.563 41.438 42.059 -0.097 0.000 0.910 297 L HN 0.276 nan 8.230 nan 0.000 0.437 298 K N 0.865 121.282 120.400 0.029 0.000 2.097 298 K HA -0.146 4.173 4.320 -0.002 0.000 0.205 298 K C 2.056 178.770 176.600 0.189 0.000 1.050 298 K CA 1.194 57.470 56.287 -0.019 0.000 0.938 298 K CB 0.012 32.316 32.500 -0.327 0.000 0.718 298 K HN 0.236 nan 8.250 nan 0.000 0.442 299 I N 0.885 121.611 120.570 0.260 0.000 2.163 299 I HA -0.262 3.907 4.170 -0.002 0.000 0.240 299 I C 2.266 178.530 176.117 0.244 0.000 1.081 299 I CA 1.092 62.622 61.300 0.384 0.000 1.353 299 I CB -0.207 37.970 38.000 0.295 0.000 1.054 299 I HN 0.151 nan 8.210 nan 0.000 0.407 300 I N 0.816 121.510 120.570 0.206 0.000 2.264 300 I HA -0.294 3.875 4.170 -0.002 0.000 0.248 300 I C 2.231 178.418 176.117 0.116 0.000 1.111 300 I CA 1.587 62.988 61.300 0.168 0.000 1.382 300 I CB -0.337 37.805 38.000 0.237 0.000 1.060 300 I HN 0.284 nan 8.210 nan 0.000 0.418 301 E N 0.031 120.317 120.200 0.143 0.000 2.274 301 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 301 E C 1.448 178.114 176.600 0.110 0.000 0.996 301 E CA 0.603 57.056 56.400 0.087 0.000 0.840 301 E CB 0.128 29.894 29.700 0.111 0.000 0.772 301 E HN 0.400 nan 8.360 nan 0.000 0.491 302 Q N -0.120 119.784 119.800 0.172 0.000 2.198 302 Q HA 0.174 4.513 4.340 -0.002 0.000 0.209 302 Q C 1.705 177.764 176.000 0.098 0.000 0.848 302 Q CA -0.014 55.885 55.803 0.161 0.000 0.974 302 Q CB 0.565 29.466 28.738 0.271 0.000 1.115 302 Q HN 0.344 nan 8.270 nan 0.000 0.494 303 L N 0.847 122.124 121.223 0.089 0.000 1.989 303 L HA -0.167 4.172 4.340 -0.002 0.000 0.211 303 L C -0.574 176.337 176.870 0.070 0.000 1.071 303 L CA 1.540 56.423 54.840 0.071 0.000 0.749 303 L CB -1.671 40.428 42.059 0.068 0.000 0.890 303 L HN 0.138 nan 8.230 nan 0.000 0.431 304 P HA -0.219 nan 4.420 nan 0.000 0.214 304 P C 1.650 178.986 177.300 0.059 0.000 1.172 304 P CA 2.215 65.344 63.100 0.048 0.000 0.925 304 P CB -0.123 31.600 31.700 0.039 0.000 0.793 305 S N -1.404 114.335 115.700 0.065 0.000 2.515 305 S HA 0.109 4.578 4.470 -0.002 0.000 0.231 305 S C 1.909 176.565 174.600 0.094 0.000 0.987 305 S CA 0.773 59.015 58.200 0.070 0.000 0.936 305 S CB -0.922 62.316 63.200 0.063 0.000 0.766 305 S HN 0.150 nan 8.310 nan 0.000 0.528 306 A N 1.842 124.724 122.820 0.104 0.000 1.935 306 A HA 0.317 4.636 4.320 -0.002 0.000 0.214 306 A C 2.165 179.938 177.584 0.316 0.000 1.178 306 A CA 1.151 53.290 52.037 0.171 0.000 0.640 306 A CB -0.947 18.100 19.000 0.079 0.000 0.825 306 A HN 0.596 nan 8.150 nan 0.000 0.447 307 K N -0.385 120.128 120.400 0.188 0.000 2.569 307 K HA 0.371 4.690 4.320 -0.002 0.000 0.193 307 K C 1.342 177.956 176.600 0.022 0.000 1.026 307 K CA 1.502 57.837 56.287 0.079 0.000 1.093 307 K CB -1.288 31.227 32.500 0.024 0.000 0.849 307 K HN 0.774 nan 8.250 nan 0.000 0.509 308 E N -0.019 120.259 120.200 0.129 0.000 2.256 308 E HA 0.198 4.547 4.350 -0.002 0.000 0.198 308 E C 1.122 177.855 176.600 0.222 0.000 0.908 308 E CA 0.683 57.153 56.400 0.116 0.000 0.915 308 E CB 0.269 30.021 29.700 0.086 0.000 0.890 308 E HN 0.744 nan 8.360 nan 0.000 0.484 309 S N -0.592 115.283 115.700 0.293 0.000 2.536 309 S HA 0.552 5.021 4.470 -0.002 0.000 0.287 309 S C -2.609 172.082 174.600 0.152 0.000 1.101 309 S CA -1.195 57.147 58.200 0.237 0.000 0.950 309 S CB 2.293 65.552 63.200 0.099 0.000 1.056 309 S HN -0.034 nan 8.310 nan 0.000 0.481 310 P HA 0.024 nan 4.420 nan 0.000 0.225 310 P C 0.129 177.256 177.300 -0.288 0.000 1.148 310 P CA 0.954 63.594 63.100 -0.767 0.000 0.779 310 P CB 0.048 31.348 31.700 -0.667 0.000 0.780 311 D N -0.222 120.103 120.400 -0.124 0.000 2.106 311 D HA -0.083 4.556 4.640 -0.002 0.000 0.203 311 D C 2.371 178.634 176.300 -0.062 0.000 0.977 311 D CA 1.715 55.668 54.000 -0.079 0.000 0.844 311 D CB -0.970 39.801 40.800 -0.050 0.000 1.002 311 D HN 0.056 nan 8.370 nan 0.000 0.461 312 K N 0.678 121.066 120.400 -0.020 0.000 2.103 312 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 312 K C 2.041 178.597 176.600 -0.073 0.000 1.048 312 K CA 1.347 57.602 56.287 -0.053 0.000 0.930 312 K CB -1.526 30.982 32.500 0.013 0.000 0.716 312 K HN 0.226 nan 8.250 nan 0.000 0.444 313 F N 0.385 120.295 119.950 -0.068 0.000 2.102 313 F HA -0.063 4.460 4.527 -0.006 0.000 0.298 313 F C 2.072 177.791 175.800 -0.135 0.000 1.105 313 F CA 1.536 59.523 58.000 -0.022 0.000 1.239 313 F CB -0.106 39.017 39.000 0.204 0.000 0.991 313 F HN 0.154 nan 8.300 nan 0.000 0.474 314 L N 0.619 121.854 121.223 0.019 0.000 2.141 314 L HA -0.136 4.203 4.340 -0.002 0.000 0.209 314 L C 2.225 178.961 176.870 -0.223 0.000 1.094 314 L CA 1.876 56.666 54.840 -0.083 0.000 0.763 314 L CB -1.028 40.991 42.059 -0.066 0.000 0.908 314 L HN 0.347 nan 8.230 nan 0.000 0.437 315 E N -1.016 119.009 120.200 -0.292 0.000 2.072 315 E HA -0.150 4.199 4.350 -0.002 0.000 0.190 315 E C 2.037 178.113 176.600 -0.873 0.000 0.982 315 E CA 1.249 57.386 56.400 -0.438 0.000 0.803 315 E CB 0.051 29.523 29.700 -0.380 0.000 0.755 315 E HN 0.368 nan 8.360 nan 0.000 0.453 316 V N 0.598 119.952 119.914 -0.932 0.000 2.594 316 V HA -0.280 3.840 4.120 -0.002 0.000 0.253 316 V C 2.350 178.111 176.094 -0.554 0.000 1.069 316 V CA 1.331 63.012 62.300 -1.031 0.000 1.082 316 V CB -0.359 31.058 31.823 -0.675 0.000 0.680 316 V HN 0.531 nan 8.190 nan 0.000 0.469 317 C N 0.410 119.427 119.300 -0.471 0.000 2.435 317 C HA -0.119 4.340 4.460 -0.002 0.000 0.279 317 C C 3.102 178.003 174.990 -0.149 0.000 1.321 317 C CA 1.604 60.449 59.018 -0.289 0.000 1.752 317 C CB -1.175 26.410 27.740 -0.259 0.000 1.959 317 C HN 0.784 nan 8.230 nan 0.000 0.500 318 T N -2.243 112.213 114.554 -0.162 0.000 2.951 318 T HA -0.136 4.213 4.350 -0.002 0.000 0.268 318 T C 1.485 176.290 174.700 0.174 0.000 1.073 318 T CA 1.015 63.109 62.100 -0.010 0.000 1.134 318 T CB -0.326 68.542 68.868 -0.000 0.000 0.884 318 T HN 0.570 nan 8.240 nan 0.000 0.479 319 W N 1.328 122.601 121.300 -0.044 0.000 2.381 319 W HA 0.142 4.801 4.660 -0.002 0.000 0.301 319 W C 2.465 178.968 176.519 -0.026 0.000 1.205 319 W CA -0.645 56.682 57.345 -0.030 0.000 1.285 319 W CB -1.404 28.038 29.460 -0.030 0.000 1.133 319 W HN 0.151 nan 8.180 nan 0.000 0.521 320 V N 0.977 120.993 119.914 0.169 0.000 2.392 320 V HA -0.292 3.827 4.120 -0.002 0.000 0.249 320 V C 1.992 178.127 176.094 0.068 0.000 1.059 320 V CA 2.279 64.630 62.300 0.086 0.000 1.051 320 V CB -0.889 30.944 31.823 0.018 0.000 0.658 320 V HN 0.007 nan 8.190 nan 0.000 0.455 321 D N -0.300 120.135 120.400 0.059 0.000 2.144 321 D HA -0.188 4.451 4.640 -0.002 0.000 0.199 321 D C 2.327 178.662 176.300 0.057 0.000 0.984 321 D CA 1.246 55.273 54.000 0.046 0.000 0.834 321 D CB -0.224 40.597 40.800 0.036 0.000 0.955 321 D HN 0.552 nan 8.370 nan 0.000 0.465 322 Q N 0.037 119.886 119.800 0.082 0.000 2.079 322 Q HA -0.030 4.309 4.340 -0.002 0.000 0.200 322 Q C 2.501 178.533 176.000 0.053 0.000 0.974 322 Q CA 0.628 56.470 55.803 0.066 0.000 0.840 322 Q CB 0.044 28.825 28.738 0.071 0.000 0.898 322 Q HN 0.331 nan 8.270 nan 0.000 0.430 323 I N 0.786 121.394 120.570 0.063 0.000 2.163 323 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 323 I C 2.404 178.550 176.117 0.049 0.000 1.085 323 I CA 1.158 62.492 61.300 0.057 0.000 1.347 323 I CB -0.472 37.569 38.000 0.069 0.000 1.044 323 I HN 0.192 nan 8.210 nan 0.000 0.408 324 A N 0.653 123.500 122.820 0.045 0.000 1.930 324 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 324 A C 2.558 180.162 177.584 0.032 0.000 1.175 324 A CA 1.619 53.678 52.037 0.036 0.000 0.627 324 A CB -0.704 18.314 19.000 0.030 0.000 0.815 324 A HN 0.441 nan 8.150 nan 0.000 0.443 325 A N 0.148 122.989 122.820 0.034 0.000 1.883 325 A HA -0.118 4.202 4.320 -0.002 0.000 0.217 325 A C 2.151 179.756 177.584 0.035 0.000 1.186 325 A CA 1.616 53.672 52.037 0.032 0.000 0.624 325 A CB -0.701 18.319 19.000 0.032 0.000 0.822 325 A HN 0.488 nan 8.150 nan 0.000 0.444 326 L N -0.341 120.905 121.223 0.039 0.000 2.083 326 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 326 L C 0.764 177.662 176.870 0.045 0.000 1.083 326 L CA 0.462 55.328 54.840 0.045 0.000 0.752 326 L CB -0.885 41.201 42.059 0.045 0.000 0.899 326 L HN 0.350 nan 8.230 nan 0.000 0.433 327 N N 0.270 118.993 118.700 0.039 0.000 2.288 327 N HA -0.011 4.728 4.740 -0.002 0.000 0.237 327 N C -0.086 175.436 175.510 0.021 0.000 1.311 327 N CA 0.007 53.075 53.050 0.030 0.000 0.909 327 N CB 0.163 38.666 38.487 0.026 0.000 1.167 327 N HN -0.030 nan 8.380 nan 0.000 0.476 328 D N -0.201 120.204 120.400 0.008 0.000 2.845 328 D HA -0.006 4.633 4.640 -0.002 0.000 0.235 328 D C -0.127 176.173 176.300 -0.000 0.000 1.158 328 D CA 0.193 54.194 54.000 0.002 0.000 0.990 328 D CB -0.457 40.336 40.800 -0.013 0.000 1.094 328 D HN 0.199 nan 8.370 nan 0.000 0.486 329 S N 0.658 116.363 115.700 0.007 0.000 2.548 329 S HA 0.167 4.637 4.470 -0.002 0.000 0.277 329 S C 1.008 175.610 174.600 0.004 0.000 1.315 329 S CA 0.005 58.209 58.200 0.007 0.000 1.050 329 S CB 1.297 64.505 63.200 0.013 0.000 0.918 329 S HN 0.237 nan 8.310 nan 0.000 0.497 330 K N 1.278 121.678 120.400 0.001 0.000 2.598 330 K HA 0.138 4.457 4.320 -0.002 0.000 0.214 330 K C 0.713 177.312 176.600 -0.000 0.000 1.575 330 K CA 0.536 56.823 56.287 -0.001 0.000 1.042 330 K CB 0.728 33.225 32.500 -0.006 0.000 1.338 330 K HN 0.700 nan 8.250 nan 0.000 0.590 331 T N -1.744 112.810 114.554 0.000 0.000 3.339 331 T HA 0.324 4.673 4.350 -0.002 0.000 0.292 331 T C -0.102 174.601 174.700 0.005 0.000 1.012 331 T CA -0.579 61.521 62.100 0.001 0.000 0.937 331 T CB 0.078 68.944 68.868 -0.003 0.000 1.164 331 T HN -0.074 nan 8.240 nan 0.000 0.509 332 R N 0.710 121.215 120.500 0.008 0.000 2.442 332 R HA 0.543 4.882 4.340 -0.002 0.000 0.291 332 R C 1.065 177.374 176.300 0.015 0.000 1.069 332 R CA 0.578 56.685 56.100 0.012 0.000 1.022 332 R CB 0.641 30.949 30.300 0.014 0.000 0.976 332 R HN 0.399 nan 8.270 nan 0.000 0.443 333 K N 2.046 122.458 120.400 0.020 0.000 2.313 333 K HA 0.094 4.413 4.320 -0.002 0.000 0.215 333 K C 0.551 177.170 176.600 0.031 0.000 1.109 333 K CA 0.892 57.194 56.287 0.024 0.000 0.895 333 K CB -0.429 32.086 32.500 0.026 0.000 1.234 333 K HN 0.635 nan 8.250 nan 0.000 0.463 334 T N 2.977 117.556 114.554 0.043 0.000 2.727 334 T HA 0.385 4.734 4.350 -0.002 0.000 0.295 334 T C 0.233 174.944 174.700 0.018 0.000 0.915 334 T CA 0.276 62.407 62.100 0.052 0.000 1.066 334 T CB 0.581 69.511 68.868 0.103 0.000 0.891 334 T HN 0.702 nan 8.240 nan 0.000 0.516 335 T N -0.812 113.739 114.554 -0.004 0.000 2.841 335 T HA 0.462 4.811 4.350 -0.002 0.000 0.276 335 T C 1.781 176.445 174.700 -0.060 0.000 1.003 335 T CA -0.183 61.904 62.100 -0.022 0.000 0.995 335 T CB 1.220 70.083 68.868 -0.008 0.000 1.260 335 T HN 0.333 nan 8.240 nan 0.000 0.581 336 S N -0.468 115.197 115.700 -0.058 0.000 2.387 336 S HA -0.008 4.461 4.470 -0.002 0.000 0.226 336 S C 2.300 176.859 174.600 -0.068 0.000 1.026 336 S CA 1.398 59.548 58.200 -0.082 0.000 0.972 336 S CB -1.535 61.621 63.200 -0.074 0.000 0.814 336 S HN 1.068 nan 8.310 nan 0.000 0.477 337 E N 1.647 121.822 120.200 -0.041 0.000 2.118 337 E HA -0.137 4.212 4.350 -0.002 0.000 0.195 337 E C 2.031 178.616 176.600 -0.026 0.000 0.992 337 E CA 1.992 58.375 56.400 -0.027 0.000 0.804 337 E CB -2.135 27.557 29.700 -0.013 0.000 0.741 337 E HN 0.778 nan 8.360 nan 0.000 0.458 338 T N 0.460 114.996 114.554 -0.030 0.000 2.652 338 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 338 T C 2.143 176.818 174.700 -0.041 0.000 1.039 338 T CA 1.717 63.809 62.100 -0.012 0.000 1.153 338 T CB -0.482 68.388 68.868 0.003 0.000 0.863 338 T HN 0.290 nan 8.240 nan 0.000 0.428 339 V N 1.402 121.216 119.914 -0.168 0.000 2.828 339 V HA -0.101 4.018 4.120 -0.002 0.000 0.260 339 V C 2.272 178.337 176.094 -0.049 0.000 1.101 339 V CA 1.274 63.440 62.300 -0.222 0.000 1.123 339 V CB -0.729 30.944 31.823 -0.250 0.000 0.704 339 V HN 0.339 nan 8.190 nan 0.000 0.493 340 R N 0.172 120.649 120.500 -0.038 0.000 2.328 340 R HA 0.103 4.442 4.340 -0.002 0.000 0.200 340 R C 1.812 178.108 176.300 -0.007 0.000 0.983 340 R CA 0.596 56.681 56.100 -0.026 0.000 1.062 340 R CB -0.154 30.129 30.300 -0.028 0.000 0.956 340 R HN 0.502 nan 8.270 nan 0.000 0.479 341 A N -0.045 122.787 122.820 0.019 0.000 2.235 341 A HA -0.008 4.311 4.320 -0.002 0.000 0.208 341 A C 1.720 179.323 177.584 0.033 0.000 1.172 341 A CA 0.239 52.297 52.037 0.033 0.000 0.786 341 A CB 0.013 19.050 19.000 0.062 0.000 0.804 341 A HN 0.253 nan 8.150 nan 0.000 0.479 342 V N -0.515 119.411 119.914 0.020 0.000 3.078 342 V HA -0.176 3.943 4.120 -0.002 0.000 0.265 342 V C 2.617 178.690 176.094 -0.035 0.000 1.122 342 V CA 1.697 63.991 62.300 -0.009 0.000 1.141 342 V CB -0.320 31.463 31.823 -0.067 0.000 0.735 342 V HN 0.635 nan 8.190 nan 0.000 0.498 343 L N -0.400 120.807 121.223 -0.027 0.000 2.265 343 L HA 0.104 4.443 4.340 -0.002 0.000 0.215 343 L C 1.472 178.332 176.870 -0.016 0.000 1.117 343 L CA 2.186 57.010 54.840 -0.028 0.000 0.782 343 L CB -2.180 39.866 42.059 -0.022 0.000 0.914 343 L HN 0.632 nan 8.230 nan 0.000 0.441 344 D N 0.000 120.396 120.400 -0.006 0.000 6.856 344 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 344 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 344 D CB 0.000 40.804 40.800 0.006 0.000 0.688 344 D HN 0.000 nan 8.370 nan 0.000 0.683