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 3ij5_1_C DATA FIRST_RESID 4 DATA SEQUENCE TAYIDTCYGP VADDVIQRAA NIRLLICDVD GVMSDGLIYM GNQGEELKAF DATA SEQUENCE NVRDGYGIRC LITSDIDVAI ITGRRAKLLE DRANTLGITH LYQGQSDKLV DATA SEQUENCE AYHELLATLQ CQPEQVAYIG DDLIDWPVMA QVGLSVAVAD AHPLLLPKAH DATA SEQUENCE YVTRIKGGRG AVREVCDLIL LAQDKLEGA 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.711 174.700 0.019 0.000 1.109 4 T CA 0.000 62.105 62.100 0.009 0.000 1.349 4 T CB 0.000 68.876 68.868 0.014 0.000 0.612 5 A N 2.510 125.274 122.820 -0.093 0.000 2.301 5 A HA 0.835 5.155 4.320 0.000 0.000 0.312 5 A C -1.349 176.118 177.584 -0.195 0.000 1.182 5 A CA -0.390 51.621 52.037 -0.044 0.000 0.826 5 A CB 0.334 19.314 19.000 -0.034 0.000 1.134 5 A HN 0.743 nan 8.150 nan 0.000 0.501 6 Y N 0.819 121.134 120.300 0.025 0.000 2.485 6 Y HA 0.606 5.156 4.550 0.000 0.000 0.345 6 Y C 0.041 175.957 175.900 0.026 0.000 0.998 6 Y CA -0.498 57.621 58.100 0.031 0.000 1.059 6 Y CB 2.105 40.588 38.460 0.039 0.000 1.234 6 Y HN 0.510 nan 8.280 nan 0.000 0.461 7 I N 2.745 123.419 120.570 0.174 0.000 2.433 7 I HA 0.232 4.402 4.170 0.000 0.000 0.292 7 I C -0.868 175.322 176.117 0.122 0.000 1.001 7 I CA -0.943 60.422 61.300 0.107 0.000 1.119 7 I CB 1.331 39.364 38.000 0.054 0.000 1.289 7 I HN 0.519 nan 8.210 nan 0.000 0.438 8 D N 4.261 124.717 120.400 0.093 0.000 2.414 8 D HA 0.278 4.918 4.640 0.000 0.000 0.242 8 D C 0.200 176.546 176.300 0.077 0.000 1.129 8 D CA 0.511 54.560 54.000 0.081 0.000 0.885 8 D CB 1.257 42.090 40.800 0.054 0.000 1.198 8 D HN 0.650 nan 8.370 nan 0.000 0.437 9 T N -2.430 112.178 114.554 0.090 0.000 2.865 9 T HA 0.243 4.593 4.350 0.000 0.000 0.294 9 T C 1.325 176.060 174.700 0.058 0.000 1.119 9 T CA -0.808 61.350 62.100 0.096 0.000 1.007 9 T CB 0.761 69.729 68.868 0.166 0.000 1.225 9 T HN 0.547 nan 8.240 nan 0.000 0.515 10 C N -0.337 118.956 119.300 -0.011 0.000 2.443 10 C HA 0.149 4.609 4.460 0.000 0.000 0.290 10 C C 1.439 176.255 174.990 -0.290 0.000 1.476 10 C CA -0.035 58.880 59.018 -0.173 0.000 1.772 10 C CB -2.392 25.186 27.740 -0.269 0.000 1.714 10 C HN 0.790 nan 8.230 nan 0.000 0.562 11 Y N 1.845 122.187 120.300 0.070 0.000 2.467 11 Y HA 0.485 5.035 4.550 -0.000 0.000 0.250 11 Y C 1.565 177.519 175.900 0.090 0.000 1.155 11 Y CA 0.714 58.866 58.100 0.088 0.000 1.249 11 Y CB -0.065 38.473 38.460 0.129 0.000 1.146 11 Y HN 0.639 nan 8.280 nan 0.000 0.524 12 G N 0.087 108.999 108.800 0.185 0.000 2.408 12 G HA2 -0.079 3.881 3.960 0.000 0.000 0.682 12 G HA3 -0.079 3.881 3.960 0.000 0.000 0.682 12 G C -3.164 171.831 174.900 0.157 0.000 1.303 12 G CA -1.559 43.622 45.100 0.136 0.000 0.966 12 G HN -0.175 nan 8.290 nan 0.000 0.560 13 P HA 0.469 nan 4.420 nan 0.000 0.268 13 P C -0.306 177.177 177.300 0.305 0.000 1.205 13 P CA -0.256 62.950 63.100 0.177 0.000 0.771 13 P CB 1.309 33.039 31.700 0.050 0.000 0.858 14 V N 2.453 122.564 119.914 0.328 0.000 2.588 14 V HA 0.560 4.680 4.120 0.000 0.000 0.304 14 V C 0.320 176.528 176.094 0.191 0.000 1.042 14 V CA -1.097 61.371 62.300 0.280 0.000 0.877 14 V CB 1.649 33.521 31.823 0.081 0.000 0.996 14 V HN 0.691 nan 8.190 nan 0.000 0.425 15 A N 2.364 125.208 122.820 0.040 0.000 2.498 15 A HA 0.141 4.462 4.320 0.000 0.000 0.239 15 A C 1.275 178.729 177.584 -0.216 0.000 1.068 15 A CA 0.254 52.043 52.037 -0.413 0.000 0.766 15 A CB -0.030 18.759 19.000 -0.351 0.000 1.003 15 A HN 0.975 nan 8.150 nan 0.000 0.497 16 D N 0.975 121.228 120.400 -0.245 0.000 2.149 16 D HA -0.204 4.436 4.640 0.000 0.000 0.198 16 D C 1.384 177.619 176.300 -0.109 0.000 0.990 16 D CA 1.998 55.919 54.000 -0.133 0.000 0.839 16 D CB -0.084 40.647 40.800 -0.114 0.000 0.948 16 D HN 0.768 nan 8.370 nan 0.000 0.460 17 D N -0.803 119.525 120.400 -0.120 0.000 2.133 17 D HA -0.149 4.491 4.640 0.000 0.000 0.195 17 D C 2.019 178.264 176.300 -0.092 0.000 0.997 17 D CA 1.453 55.398 54.000 -0.092 0.000 0.840 17 D CB -0.052 40.703 40.800 -0.076 0.000 0.947 17 D HN 0.132 nan 8.370 nan 0.000 0.452 18 V N 0.694 120.560 119.914 -0.080 0.000 2.427 18 V HA -0.172 3.948 4.120 0.000 0.000 0.248 18 V C 2.464 178.491 176.094 -0.112 0.000 1.051 18 V CA 0.888 63.138 62.300 -0.084 0.000 1.048 18 V CB -0.374 31.414 31.823 -0.058 0.000 0.666 18 V HN 0.320 nan 8.190 nan 0.000 0.456 19 I N 0.111 120.621 120.570 -0.100 0.000 2.179 19 I HA -0.204 3.966 4.170 0.000 0.000 0.242 19 I C 2.675 178.749 176.117 -0.072 0.000 1.088 19 I CA 1.545 62.795 61.300 -0.084 0.000 1.357 19 I CB -1.256 36.708 38.000 -0.059 0.000 1.051 19 I HN 0.380 nan 8.210 nan 0.000 0.409 20 Q N 0.642 120.399 119.800 -0.071 0.000 2.084 20 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 20 Q C 2.342 178.301 176.000 -0.069 0.000 0.978 20 Q CA 1.369 57.135 55.803 -0.062 0.000 0.844 20 Q CB -0.487 28.215 28.738 -0.060 0.000 0.898 20 Q HN 0.539 nan 8.270 nan 0.000 0.426 21 R N 0.424 120.868 120.500 -0.092 0.000 2.073 21 R HA -0.061 4.279 4.340 0.000 0.000 0.234 21 R C 2.305 178.562 176.300 -0.071 0.000 1.134 21 R CA 1.265 57.303 56.100 -0.104 0.000 0.952 21 R CB -0.495 29.703 30.300 -0.170 0.000 0.850 21 R HN 0.246 nan 8.270 nan 0.000 0.433 22 A N 1.351 124.128 122.820 -0.072 0.000 1.978 22 A HA -0.118 4.202 4.320 0.000 0.000 0.220 22 A C 2.347 179.907 177.584 -0.041 0.000 1.170 22 A CA 1.646 53.649 52.037 -0.057 0.000 0.636 22 A CB -0.589 18.363 19.000 -0.081 0.000 0.810 22 A HN 0.412 nan 8.150 nan 0.000 0.448 23 A N -0.011 122.784 122.820 -0.042 0.000 2.070 23 A HA -0.145 4.175 4.320 0.000 0.000 0.220 23 A C 1.635 179.205 177.584 -0.024 0.000 1.159 23 A CA 1.586 53.605 52.037 -0.030 0.000 0.656 23 A CB -0.426 18.556 19.000 -0.030 0.000 0.800 23 A HN 0.549 nan 8.150 nan 0.000 0.453 24 N N -0.072 118.612 118.700 -0.026 0.000 2.280 24 N HA 0.107 4.847 4.740 0.000 0.000 0.192 24 N C -0.015 175.487 175.510 -0.012 0.000 1.109 24 N CA 0.049 53.087 53.050 -0.019 0.000 0.855 24 N CB 0.162 38.635 38.487 -0.022 0.000 0.974 24 N HN 0.284 nan 8.380 nan 0.000 0.482 25 I N 1.514 122.077 120.570 -0.011 0.000 2.598 25 I HA 0.007 4.177 4.170 0.000 0.000 0.284 25 I C 1.389 177.504 176.117 -0.003 0.000 1.140 25 I CA 0.421 61.720 61.300 -0.002 0.000 1.420 25 I CB 0.645 38.645 38.000 0.001 0.000 1.387 25 I HN -0.064 nan 8.210 nan 0.000 0.553 26 R N 4.245 124.745 120.500 -0.000 0.000 2.394 26 R HA 0.309 4.649 4.340 0.000 0.000 0.220 26 R C -0.499 175.798 176.300 -0.005 0.000 0.887 26 R CA -0.152 55.945 56.100 -0.004 0.000 1.034 26 R CB 0.634 30.929 30.300 -0.008 0.000 1.179 26 R HN 0.477 nan 8.270 nan 0.000 0.561 27 L N 0.967 122.191 121.223 0.002 0.000 2.470 27 L HA 0.462 4.802 4.340 0.000 0.000 0.268 27 L C -1.796 175.084 176.870 0.016 0.000 0.964 27 L CA -0.977 53.864 54.840 0.001 0.000 0.839 27 L CB 1.878 43.930 42.059 -0.013 0.000 1.276 27 L HN -0.150 nan 8.230 nan 0.000 0.403 28 L N 6.213 127.441 121.223 0.008 0.000 2.287 28 L HA 0.673 5.013 4.340 0.000 0.000 0.287 28 L C -1.124 175.733 176.870 -0.023 0.000 1.022 28 L CA -0.001 54.839 54.840 0.000 0.000 0.814 28 L CB 1.093 43.148 42.059 -0.006 0.000 1.217 28 L HN 0.580 nan 8.230 nan 0.000 0.420 29 I N 4.770 125.302 120.570 -0.063 0.000 2.378 29 I HA 0.407 4.577 4.170 0.000 0.000 0.291 29 I C -0.734 175.146 176.117 -0.394 0.000 0.992 29 I CA -0.461 60.744 61.300 -0.159 0.000 1.154 29 I CB 1.462 39.408 38.000 -0.090 0.000 1.315 29 I HN 0.543 nan 8.210 nan 0.000 0.448 30 C N 3.909 123.031 119.300 -0.296 0.000 2.456 30 C HA 0.418 4.878 4.460 0.000 0.000 0.325 30 C C 0.203 175.042 174.990 -0.252 0.000 1.217 30 C CA -0.503 58.337 59.018 -0.296 0.000 1.687 30 C CB 1.431 29.108 27.740 -0.106 0.000 2.270 30 C HN 0.704 nan 8.230 nan 0.000 0.499 31 D N 0.601 120.867 120.400 -0.224 0.000 2.411 31 D HA 0.445 5.085 4.640 0.000 0.000 0.251 31 D C 0.629 176.944 176.300 0.025 0.000 1.201 31 D CA -0.272 53.707 54.000 -0.035 0.000 0.996 31 D CB 1.085 41.924 40.800 0.065 0.000 1.101 31 D HN 0.200 nan 8.370 nan 0.000 0.504 32 V N 0.035 119.993 119.914 0.074 0.000 2.695 32 V HA 0.077 4.197 4.120 0.000 0.000 0.230 32 V C 0.230 176.380 176.094 0.092 0.000 1.110 32 V CA 0.403 62.772 62.300 0.114 0.000 1.159 32 V CB -0.424 31.492 31.823 0.155 0.000 0.875 32 V HN 0.569 nan 8.190 nan 0.000 0.502 33 D N 1.219 121.661 120.400 0.070 0.000 2.401 33 D HA 0.337 4.977 4.640 0.000 0.000 0.254 33 D C 1.136 177.461 176.300 0.041 0.000 1.192 33 D CA 1.423 55.447 54.000 0.039 0.000 0.885 33 D CB 1.001 41.820 40.800 0.031 0.000 1.147 33 D HN 0.615 nan 8.370 nan 0.000 0.478 34 G N 1.327 110.145 108.800 0.029 0.000 2.217 34 G HA2 -0.305 3.655 3.960 0.000 0.000 0.246 34 G HA3 -0.305 3.655 3.960 0.000 0.000 0.246 34 G C 0.879 175.804 174.900 0.042 0.000 0.990 34 G CA 0.275 45.394 45.100 0.033 0.000 0.627 34 G HN 0.475 nan 8.290 nan 0.000 0.522 35 V N 0.376 120.320 119.914 0.051 0.000 2.870 35 V HA 0.325 4.445 4.120 0.000 0.000 0.232 35 V C 2.445 178.580 176.094 0.069 0.000 1.161 35 V CA 1.777 64.109 62.300 0.054 0.000 1.204 35 V CB -0.184 31.666 31.823 0.046 0.000 1.003 35 V HN 0.284 nan 8.190 nan 0.000 0.499 36 M N 0.715 120.374 119.600 0.099 0.000 2.541 36 M HA 0.142 4.622 4.480 0.000 0.000 0.252 36 M C 0.760 177.136 176.300 0.127 0.000 1.125 36 M CA 0.461 55.860 55.300 0.165 0.000 1.091 36 M CB 0.202 32.977 32.600 0.292 0.000 1.420 36 M HN 0.531 nan 8.290 nan 0.000 0.486 37 S N -0.911 114.813 115.700 0.039 0.000 2.740 37 S HA 0.293 4.763 4.470 0.000 0.000 0.300 37 S C -0.079 174.520 174.600 -0.001 0.000 1.147 37 S CA -0.796 57.384 58.200 -0.034 0.000 0.871 37 S CB 1.300 64.423 63.200 -0.128 0.000 1.173 37 S HN 0.267 nan 8.310 nan 0.000 0.510 38 D N -0.914 119.483 120.400 -0.004 0.000 2.325 38 D HA 0.257 4.897 4.640 0.000 0.000 0.234 38 D C 1.316 177.612 176.300 -0.006 0.000 1.122 38 D CA 0.509 54.512 54.000 0.005 0.000 0.850 38 D CB -0.590 40.218 40.800 0.012 0.000 0.921 38 D HN 1.407 nan 8.370 nan 0.000 0.513 39 G N -0.026 108.766 108.800 -0.013 0.000 2.176 39 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 39 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 39 G C 0.008 174.880 174.900 -0.047 0.000 0.979 39 G CA 0.187 45.276 45.100 -0.018 0.000 0.641 39 G HN 0.405 nan 8.290 nan 0.000 0.530 40 L N 0.592 121.774 121.223 -0.068 0.000 2.357 40 L HA 0.705 5.045 4.340 0.000 0.000 0.273 40 L C 0.583 177.368 176.870 -0.142 0.000 1.080 40 L CA -0.915 53.833 54.840 -0.155 0.000 0.803 40 L CB 1.399 43.303 42.059 -0.257 0.000 1.174 40 L HN 0.045 nan 8.230 nan 0.000 0.443 41 I N 1.906 122.353 120.570 -0.204 0.000 2.436 41 I HA 0.292 4.462 4.170 0.000 0.000 0.289 41 I C -1.110 174.887 176.117 -0.199 0.000 1.010 41 I CA -0.563 60.677 61.300 -0.099 0.000 1.098 41 I CB 1.539 39.506 38.000 -0.055 0.000 1.266 41 I HN 0.377 nan 8.210 nan 0.000 0.434 42 Y N 6.326 126.606 120.300 -0.032 0.000 2.326 42 Y HA 0.577 5.127 4.550 0.000 0.000 0.337 42 Y C 0.129 176.021 175.900 -0.012 0.000 1.023 42 Y CA -0.484 57.603 58.100 -0.022 0.000 1.143 42 Y CB 1.382 39.827 38.460 -0.025 0.000 1.183 42 Y HN 0.364 nan 8.280 nan 0.000 0.485 43 M N 2.688 122.341 119.600 0.090 0.000 2.465 43 M HA 0.621 5.101 4.480 0.000 0.000 0.316 43 M C 0.117 176.452 176.300 0.058 0.000 1.121 43 M CA -0.607 54.729 55.300 0.059 0.000 0.934 43 M CB 2.346 34.960 32.600 0.023 0.000 1.692 43 M HN 0.807 nan 8.290 nan 0.000 0.444 44 G N 0.446 109.275 108.800 0.049 0.000 2.568 44 G HA2 0.346 4.306 3.960 0.000 0.000 0.313 44 G HA3 0.346 4.306 3.960 0.000 0.000 0.313 44 G C 0.083 174.999 174.900 0.027 0.000 1.227 44 G CA -0.595 44.529 45.100 0.040 0.000 0.979 44 G HN 0.723 nan 8.290 nan 0.000 0.486 45 N N -0.275 118.438 118.700 0.023 0.000 2.453 45 N HA -0.062 4.678 4.740 0.000 0.000 0.183 45 N C 1.327 176.847 175.510 0.016 0.000 1.041 45 N CA 0.667 53.727 53.050 0.017 0.000 0.900 45 N CB 0.329 38.824 38.487 0.015 0.000 0.961 45 N HN 0.393 nan 8.380 nan 0.000 0.443 46 Q N -0.614 119.196 119.800 0.017 0.000 2.204 46 Q HA 0.274 4.614 4.340 0.000 0.000 0.209 46 Q C 0.783 176.794 176.000 0.017 0.000 0.861 46 Q CA -0.100 55.713 55.803 0.015 0.000 0.971 46 Q CB 0.352 29.099 28.738 0.014 0.000 1.095 46 Q HN 0.338 nan 8.270 nan 0.000 0.486 47 G N 1.822 110.634 108.800 0.020 0.000 2.159 47 G HA2 -0.260 3.700 3.960 0.000 0.000 0.256 47 G HA3 -0.260 3.700 3.960 0.000 0.000 0.256 47 G C 0.158 175.074 174.900 0.026 0.000 0.977 47 G CA 0.426 45.538 45.100 0.021 0.000 0.652 47 G HN 0.434 nan 8.290 nan 0.000 0.531 48 E N 0.823 121.040 120.200 0.029 0.000 2.390 48 E HA 0.475 4.825 4.350 0.000 0.000 0.261 48 E C -0.110 176.517 176.600 0.045 0.000 1.076 48 E CA 0.062 56.482 56.400 0.033 0.000 0.905 48 E CB 1.447 31.164 29.700 0.029 0.000 0.984 48 E HN 0.567 nan 8.360 nan 0.000 0.427 49 E N 2.451 122.681 120.200 0.050 0.000 2.275 49 E HA 0.455 4.805 4.350 0.000 0.000 0.270 49 E C -1.357 175.284 176.600 0.069 0.000 0.882 49 E CA -0.623 55.817 56.400 0.066 0.000 0.758 49 E CB 1.264 30.998 29.700 0.057 0.000 1.195 49 E HN 0.517 nan 8.360 nan 0.000 0.419 50 L N 2.928 124.210 121.223 0.097 0.000 2.333 50 L HA 0.662 5.002 4.340 0.000 0.000 0.263 50 L C -0.483 176.436 176.870 0.082 0.000 1.014 50 L CA -0.970 53.900 54.840 0.050 0.000 0.820 50 L CB 2.256 44.278 42.059 -0.062 0.000 1.352 50 L HN 0.420 nan 8.230 nan 0.000 0.421 51 K N 0.875 121.254 120.400 -0.035 0.000 2.498 51 K HA 0.790 5.110 4.320 0.000 0.000 0.254 51 K C -1.606 174.767 176.600 -0.378 0.000 0.933 51 K CA -0.573 55.611 56.287 -0.172 0.000 0.806 51 K CB 2.465 34.789 32.500 -0.295 0.000 1.301 51 K HN 0.706 nan 8.250 nan 0.000 0.432 52 A N 3.648 126.243 122.820 -0.376 0.000 2.288 52 A HA 0.688 5.008 4.320 0.000 0.000 0.320 52 A C -1.278 176.040 177.584 -0.443 0.000 1.217 52 A CA -0.501 51.352 52.037 -0.306 0.000 0.840 52 A CB 0.045 18.973 19.000 -0.121 0.000 1.179 52 A HN 0.512 nan 8.150 nan 0.000 0.504 53 F N 1.265 121.231 119.950 0.028 0.000 2.523 53 F HA 0.432 4.959 4.527 -0.000 0.000 0.329 53 F C 0.680 176.499 175.800 0.031 0.000 1.061 53 F CA -0.820 57.199 58.000 0.032 0.000 0.967 53 F CB 1.545 40.561 39.000 0.028 0.000 1.218 53 F HN 0.578 nan 8.300 nan 0.000 0.480 54 N N 0.805 119.651 118.700 0.243 0.000 2.419 54 N HA 0.193 4.933 4.740 0.000 0.000 0.277 54 N C 0.612 176.205 175.510 0.138 0.000 1.006 54 N CA -0.067 53.072 53.050 0.150 0.000 0.923 54 N CB 1.878 40.436 38.487 0.119 0.000 1.140 54 N HN 0.442 nan 8.380 nan 0.000 0.488 55 V N 5.068 125.047 119.914 0.108 0.000 2.407 55 V HA -0.200 3.920 4.120 0.000 0.000 0.248 55 V C 2.375 178.534 176.094 0.109 0.000 1.055 55 V CA 1.634 63.991 62.300 0.095 0.000 1.049 55 V CB -0.384 31.479 31.823 0.067 0.000 0.662 55 V HN 0.672 nan 8.190 nan 0.000 0.455 56 R N -0.203 120.359 120.500 0.103 0.000 2.120 56 R HA -0.153 4.187 4.340 0.000 0.000 0.234 56 R C 2.051 178.449 176.300 0.164 0.000 1.123 56 R CA 1.546 57.722 56.100 0.127 0.000 0.975 56 R CB -0.396 29.967 30.300 0.105 0.000 0.866 56 R HN 0.529 nan 8.270 nan 0.000 0.446 57 D N -0.230 120.250 120.400 0.133 0.000 2.117 57 D HA -0.096 4.544 4.640 0.000 0.000 0.197 57 D C 1.905 178.266 176.300 0.101 0.000 0.987 57 D CA 1.491 55.560 54.000 0.116 0.000 0.829 57 D CB -0.494 40.373 40.800 0.111 0.000 0.961 57 D HN 0.349 nan 8.370 nan 0.000 0.460 58 G N -0.255 108.605 108.800 0.100 0.000 2.440 58 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 58 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 58 G C 1.624 176.576 174.900 0.087 0.000 1.154 58 G CA 0.784 45.924 45.100 0.067 0.000 0.767 58 G HN 0.309 nan 8.290 nan 0.000 0.552 59 Y N 1.915 122.228 120.300 0.022 0.000 2.181 59 Y HA -0.013 4.538 4.550 0.000 0.000 0.288 59 Y C 2.773 178.688 175.900 0.025 0.000 1.146 59 Y CA 1.598 59.711 58.100 0.022 0.000 1.164 59 Y CB -0.517 37.960 38.460 0.029 0.000 0.982 59 Y HN 0.125 nan 8.280 nan 0.000 0.515 60 G N 0.470 109.325 108.800 0.091 0.000 2.446 60 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 60 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 60 G C 1.747 176.609 174.900 -0.062 0.000 1.168 60 G CA 1.363 46.471 45.100 0.013 0.000 0.771 60 G HN 0.496 nan 8.290 nan 0.000 0.551 61 I N 0.219 120.769 120.570 -0.034 0.000 2.163 61 I HA -0.187 3.983 4.170 0.000 0.000 0.243 61 I C 3.072 179.140 176.117 -0.082 0.000 1.085 61 I CA 1.111 62.385 61.300 -0.043 0.000 1.347 61 I CB -0.183 37.801 38.000 -0.026 0.000 1.044 61 I HN 0.105 nan 8.210 nan 0.000 0.408 62 R N -0.259 120.168 120.500 -0.121 0.000 2.096 62 R HA -0.149 4.191 4.340 0.000 0.000 0.235 62 R C 2.415 178.600 176.300 -0.192 0.000 1.127 62 R CA 1.606 57.619 56.100 -0.145 0.000 0.968 62 R CB -0.678 29.534 30.300 -0.147 0.000 0.861 62 R HN 0.427 nan 8.270 nan 0.000 0.440 63 C N 0.818 119.943 119.300 -0.292 0.000 2.429 63 C HA -0.069 4.391 4.460 0.000 0.000 0.277 63 C C 2.627 177.541 174.990 -0.126 0.000 1.262 63 C CA 0.567 59.433 59.018 -0.253 0.000 1.733 63 C CB -0.892 26.669 27.740 -0.298 0.000 2.010 63 C HN 0.436 nan 8.230 nan 0.000 0.483 64 L N 0.379 121.546 121.223 -0.093 0.000 1.994 64 L HA -0.156 4.184 4.340 0.000 0.000 0.208 64 L C 2.463 179.308 176.870 -0.042 0.000 1.071 64 L CA 1.655 56.464 54.840 -0.051 0.000 0.745 64 L CB -0.601 41.439 42.059 -0.032 0.000 0.892 64 L HN 0.344 nan 8.230 nan 0.000 0.431 65 I N -0.010 120.533 120.570 -0.045 0.000 2.208 65 I HA -0.303 3.867 4.170 0.000 0.000 0.245 65 I C 2.637 178.734 176.117 -0.034 0.000 1.097 65 I CA 2.014 63.296 61.300 -0.031 0.000 1.363 65 I CB -0.637 37.344 38.000 -0.031 0.000 1.051 65 I HN 0.452 nan 8.210 nan 0.000 0.413 66 T N -3.228 111.295 114.554 -0.051 0.000 3.035 66 T HA -0.008 4.342 4.350 0.000 0.000 0.268 66 T C 1.510 176.189 174.700 -0.035 0.000 1.109 66 T CA 0.850 62.923 62.100 -0.045 0.000 1.119 66 T CB -0.202 68.632 68.868 -0.058 0.000 0.900 66 T HN 0.131 nan 8.240 nan 0.000 0.503 67 S N 1.504 117.182 115.700 -0.037 0.000 2.660 67 S HA 0.178 4.648 4.470 0.000 0.000 0.227 67 S C -0.159 174.430 174.600 -0.017 0.000 0.948 67 S CA -0.258 57.927 58.200 -0.026 0.000 0.948 67 S CB -0.277 62.906 63.200 -0.028 0.000 0.779 67 S HN 0.492 nan 8.310 nan 0.000 0.487 68 D N 0.901 121.292 120.400 -0.014 0.000 2.907 68 D HA -0.148 4.492 4.640 0.000 0.000 0.226 68 D C -0.511 175.786 176.300 -0.004 0.000 1.141 68 D CA 0.710 54.706 54.000 -0.006 0.000 0.779 68 D CB -1.549 39.248 40.800 -0.005 0.000 1.095 68 D HN 0.431 nan 8.370 nan 0.000 0.430 69 I N 0.921 121.488 120.570 -0.006 0.000 2.410 69 I HA 0.140 4.310 4.170 0.000 0.000 0.286 69 I C 0.536 176.656 176.117 0.005 0.000 1.009 69 I CA -0.764 60.535 61.300 -0.003 0.000 1.111 69 I CB 1.542 39.538 38.000 -0.008 0.000 1.262 69 I HN -0.252 nan 8.210 nan 0.000 0.443 70 D N 5.501 125.909 120.400 0.014 0.000 2.399 70 D HA 0.217 4.857 4.640 0.000 0.000 0.241 70 D C -0.415 175.905 176.300 0.032 0.000 1.133 70 D CA 0.316 54.338 54.000 0.037 0.000 0.890 70 D CB 2.178 42.996 40.800 0.030 0.000 1.201 70 D HN 0.063 nan 8.370 nan 0.000 0.432 71 V N 1.223 121.175 119.914 0.063 0.000 2.525 71 V HA 0.604 4.724 4.120 0.000 0.000 0.299 71 V C 0.028 176.175 176.094 0.088 0.000 1.034 71 V CA -0.665 61.661 62.300 0.044 0.000 0.863 71 V CB 1.554 33.388 31.823 0.018 0.000 0.999 71 V HN 0.701 nan 8.190 nan 0.000 0.423 72 A N 5.615 128.477 122.820 0.069 0.000 2.386 72 A HA 0.989 5.309 4.320 0.000 0.000 0.308 72 A C -1.017 176.613 177.584 0.077 0.000 1.128 72 A CA -0.703 51.410 52.037 0.126 0.000 0.789 72 A CB 1.498 20.589 19.000 0.152 0.000 1.325 72 A HN 0.726 nan 8.150 nan 0.000 0.437 73 I N 0.782 121.430 120.570 0.130 0.000 2.498 73 I HA 0.443 4.613 4.170 0.000 0.000 0.290 73 I C -1.168 175.057 176.117 0.180 0.000 1.032 73 I CA -0.225 61.132 61.300 0.095 0.000 1.073 73 I CB 1.908 39.952 38.000 0.073 0.000 1.251 73 I HN 0.451 nan 8.210 nan 0.000 0.426 74 I N 4.706 125.350 120.570 0.123 0.000 2.468 74 I HA 0.403 4.573 4.170 0.000 0.000 0.285 74 I C -0.420 175.777 176.117 0.134 0.000 1.039 74 I CA -0.266 61.133 61.300 0.165 0.000 1.074 74 I CB 2.192 40.274 38.000 0.138 0.000 1.228 74 I HN 0.480 nan 8.210 nan 0.000 0.436 75 T N 2.692 117.330 114.554 0.140 0.000 2.903 75 T HA 0.481 4.831 4.350 0.000 0.000 0.299 75 T C 0.842 175.606 174.700 0.105 0.000 1.093 75 T CA -0.169 61.999 62.100 0.115 0.000 1.002 75 T CB 1.831 70.763 68.868 0.107 0.000 1.127 75 T HN 0.716 nan 8.240 nan 0.000 0.488 76 G N 2.172 111.024 108.800 0.086 0.000 2.551 76 G HA2 0.119 4.079 3.960 0.000 0.000 0.216 76 G HA3 0.119 4.079 3.960 0.000 0.000 0.216 76 G C 0.715 175.654 174.900 0.065 0.000 1.137 76 G CA 0.138 45.280 45.100 0.071 0.000 0.798 76 G HN 0.626 nan 8.290 nan 0.000 0.536 77 R N -0.602 119.938 120.500 0.067 0.000 2.541 77 R HA 0.640 4.980 4.340 0.000 0.000 0.263 77 R C -0.298 176.041 176.300 0.066 0.000 1.112 77 R CA -0.566 55.570 56.100 0.060 0.000 1.170 77 R CB 0.758 31.093 30.300 0.058 0.000 1.167 77 R HN 0.048 nan 8.270 nan 0.000 0.582 78 R N 0.011 120.547 120.500 0.059 0.000 2.515 78 R HA 0.549 4.889 4.340 0.000 0.000 0.291 78 R C -2.120 174.212 176.300 0.055 0.000 1.046 78 R CA -0.279 55.855 56.100 0.056 0.000 0.914 78 R CB 1.882 32.211 30.300 0.048 0.000 1.191 78 R HN 0.751 nan 8.270 nan 0.000 0.435 79 A N 3.613 126.470 122.820 0.061 0.000 2.540 79 A HA 0.238 4.558 4.320 0.000 0.000 0.297 79 A C -0.174 177.446 177.584 0.060 0.000 1.056 79 A CA -0.771 51.304 52.037 0.062 0.000 0.700 79 A CB 1.900 20.947 19.000 0.078 0.000 1.280 79 A HN 0.894 nan 8.150 nan 0.000 0.398 80 K N 1.272 121.701 120.400 0.048 0.000 2.209 80 K HA -0.153 4.167 4.320 0.000 0.000 0.204 80 K C 1.657 178.286 176.600 0.049 0.000 1.048 80 K CA 2.092 58.402 56.287 0.037 0.000 0.940 80 K CB -0.563 31.954 32.500 0.027 0.000 0.729 80 K HN 0.805 nan 8.250 nan 0.000 0.451 81 L N -0.429 120.841 121.223 0.077 0.000 2.131 81 L HA -0.098 4.242 4.340 0.000 0.000 0.210 81 L C 1.953 178.902 176.870 0.132 0.000 1.092 81 L CA 1.314 56.222 54.840 0.113 0.000 0.759 81 L CB -0.819 41.330 42.059 0.149 0.000 0.903 81 L HN 0.067 nan 8.230 nan 0.000 0.435 82 L N -0.085 121.217 121.223 0.133 0.000 2.109 82 L HA -0.042 4.298 4.340 0.000 0.000 0.207 82 L C 2.459 179.327 176.870 -0.003 0.000 1.086 82 L CA 1.483 56.387 54.840 0.107 0.000 0.760 82 L CB -0.682 41.462 42.059 0.142 0.000 0.910 82 L HN 0.402 nan 8.230 nan 0.000 0.437 83 E N -0.488 119.715 120.200 0.004 0.000 2.077 83 E HA -0.227 4.123 4.350 0.000 0.000 0.193 83 E C 1.700 178.272 176.600 -0.047 0.000 0.989 83 E CA 1.382 57.766 56.400 -0.026 0.000 0.800 83 E CB -0.167 29.523 29.700 -0.017 0.000 0.746 83 E HN 0.526 nan 8.360 nan 0.000 0.452 84 D N 0.370 120.750 120.400 -0.033 0.000 2.104 84 D HA -0.170 4.470 4.640 0.000 0.000 0.194 84 D C 1.979 178.221 176.300 -0.097 0.000 0.994 84 D CA 1.042 55.016 54.000 -0.044 0.000 0.830 84 D CB -0.211 40.582 40.800 -0.010 0.000 0.959 84 D HN -0.045 nan 8.370 nan 0.000 0.452 85 R N 1.245 121.645 120.500 -0.167 0.000 2.073 85 R HA -0.036 4.304 4.340 0.000 0.000 0.234 85 R C 2.013 178.152 176.300 -0.269 0.000 1.134 85 R CA 1.897 57.786 56.100 -0.352 0.000 0.952 85 R CB -0.943 28.828 30.300 -0.882 0.000 0.850 85 R HN 0.087 nan 8.270 nan 0.000 0.433 86 A N 0.928 123.628 122.820 -0.201 0.000 1.892 86 A HA -0.227 4.093 4.320 0.000 0.000 0.218 86 A C 1.919 179.437 177.584 -0.109 0.000 1.188 86 A CA 2.005 53.961 52.037 -0.136 0.000 0.631 86 A CB -0.825 18.119 19.000 -0.093 0.000 0.822 86 A HN 0.508 nan 8.150 nan 0.000 0.447 87 N N -0.118 118.524 118.700 -0.096 0.000 2.120 87 N HA -0.142 4.598 4.740 0.000 0.000 0.188 87 N C 1.955 177.421 175.510 -0.073 0.000 1.024 87 N CA 2.228 55.232 53.050 -0.077 0.000 0.852 87 N CB -0.954 37.496 38.487 -0.063 0.000 1.003 87 N HN 0.740 nan 8.380 nan 0.000 0.424 88 T N -1.044 113.460 114.554 -0.084 0.000 2.881 88 T HA -0.005 4.345 4.350 0.000 0.000 0.270 88 T C 1.881 176.540 174.700 -0.067 0.000 1.068 88 T CA 0.712 62.770 62.100 -0.069 0.000 1.131 88 T CB -0.328 68.496 68.868 -0.072 0.000 0.871 88 T HN 0.134 nan 8.240 nan 0.000 0.479 89 L N 0.356 121.527 121.223 -0.086 0.000 2.567 89 L HA 0.386 4.726 4.340 0.000 0.000 0.225 89 L C 2.018 178.852 176.870 -0.060 0.000 1.119 89 L CA 0.367 55.164 54.840 -0.073 0.000 0.871 89 L CB -0.441 41.564 42.059 -0.090 0.000 1.036 89 L HN 0.566 nan 8.230 nan 0.000 0.459 90 G N 1.200 109.963 108.800 -0.062 0.000 2.147 90 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 90 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 90 G C 0.185 175.048 174.900 -0.061 0.000 1.005 90 G CA -0.214 44.852 45.100 -0.058 0.000 0.713 90 G HN 0.287 nan 8.290 nan 0.000 0.515 91 I N 1.483 122.014 120.570 -0.065 0.000 2.416 91 I HA 0.285 4.455 4.170 0.000 0.000 0.288 91 I C 1.740 177.797 176.117 -0.100 0.000 1.051 91 I CA 0.619 61.886 61.300 -0.055 0.000 1.375 91 I CB 1.276 39.251 38.000 -0.041 0.000 1.407 91 I HN 0.269 nan 8.210 nan 0.000 0.516 92 T N 0.918 115.372 114.554 -0.167 0.000 3.010 92 T HA 0.146 4.496 4.350 0.000 0.000 0.257 92 T C 0.583 175.033 174.700 -0.417 0.000 1.020 92 T CA 0.113 62.032 62.100 -0.301 0.000 0.938 92 T CB -0.039 68.602 68.868 -0.379 0.000 1.049 92 T HN 0.439 nan 8.240 nan 0.000 0.522 93 H N 1.232 120.274 119.070 -0.046 0.000 2.643 93 H HA 0.556 5.112 4.556 0.000 0.000 0.259 93 H C -1.215 174.087 175.328 -0.043 0.000 1.298 93 H CA -0.847 55.175 56.048 -0.044 0.000 1.301 93 H CB 1.069 30.876 29.762 0.075 0.000 1.422 93 H HN 0.178 nan 8.280 nan 0.000 0.521 94 L N 3.473 124.628 121.223 -0.114 0.000 2.349 94 L HA 0.355 4.695 4.340 0.000 0.000 0.278 94 L C -1.620 175.115 176.870 -0.224 0.000 0.996 94 L CA -0.728 54.070 54.840 -0.070 0.000 0.825 94 L CB 0.944 42.963 42.059 -0.066 0.000 1.243 94 L HN 0.247 nan 8.230 nan 0.000 0.412 95 Y N 4.111 124.445 120.300 0.057 0.000 2.376 95 Y HA 0.527 5.077 4.550 0.000 0.000 0.326 95 Y C 0.068 176.000 175.900 0.054 0.000 0.970 95 Y CA -0.478 57.656 58.100 0.057 0.000 1.248 95 Y CB 1.336 39.836 38.460 0.068 0.000 1.117 95 Y HN 0.544 nan 8.280 nan 0.000 0.476 96 Q N 0.750 120.637 119.800 0.146 0.000 2.204 96 Q HA 0.497 4.838 4.340 0.000 0.000 0.254 96 Q C 0.710 176.776 176.000 0.110 0.000 0.981 96 Q CA -0.482 55.389 55.803 0.113 0.000 0.897 96 Q CB 1.820 30.602 28.738 0.073 0.000 1.273 96 Q HN 0.960 nan 8.270 nan 0.000 0.464 97 G N 1.548 110.402 108.800 0.089 0.000 2.283 97 G HA2 -0.239 3.721 3.960 0.000 0.000 0.280 97 G HA3 -0.239 3.721 3.960 0.000 0.000 0.280 97 G C -0.229 174.721 174.900 0.084 0.000 1.029 97 G CA 0.146 45.291 45.100 0.076 0.000 0.840 97 G HN 0.357 nan 8.290 nan 0.000 0.505 98 Q N 0.248 120.106 119.800 0.098 0.000 2.349 98 Q HA 0.418 4.758 4.340 0.000 0.000 0.254 98 Q C 1.561 177.600 176.000 0.064 0.000 0.980 98 Q CA 0.443 56.301 55.803 0.091 0.000 0.924 98 Q CB 1.371 30.173 28.738 0.106 0.000 1.209 98 Q HN 0.573 nan 8.270 nan 0.000 0.445 99 S N 1.312 117.043 115.700 0.051 0.000 2.362 99 S HA -0.066 4.404 4.470 0.000 0.000 0.221 99 S C 0.584 175.202 174.600 0.029 0.000 1.032 99 S CA 0.496 58.719 58.200 0.038 0.000 0.973 99 S CB 0.168 63.388 63.200 0.032 0.000 0.849 99 S HN 0.493 nan 8.310 nan 0.000 0.465 100 D N 1.265 121.681 120.400 0.027 0.000 2.443 100 D HA 0.347 4.987 4.640 0.000 0.000 0.221 100 D C 0.529 176.835 176.300 0.010 0.000 1.097 100 D CA -0.354 53.656 54.000 0.016 0.000 0.865 100 D CB 1.068 41.880 40.800 0.021 0.000 1.034 100 D HN 0.195 nan 8.370 nan 0.000 0.511 101 K N 2.570 122.967 120.400 -0.005 0.000 2.280 101 K HA -0.040 4.280 4.320 0.000 0.000 0.202 101 K C 1.716 178.294 176.600 -0.036 0.000 1.047 101 K CA 0.593 56.873 56.287 -0.012 0.000 0.942 101 K CB 0.266 32.766 32.500 -0.001 0.000 0.739 101 K HN 0.492 nan 8.250 nan 0.000 0.457 102 L N 0.556 121.756 121.223 -0.039 0.000 2.131 102 L HA -0.187 4.153 4.340 0.000 0.000 0.210 102 L C 2.271 179.196 176.870 0.093 0.000 1.092 102 L CA 0.769 55.606 54.840 -0.005 0.000 0.759 102 L CB -0.498 41.593 42.059 0.054 0.000 0.903 102 L HN -0.028 nan 8.230 nan 0.000 0.435 103 V N 0.179 120.138 119.914 0.074 0.000 2.255 103 V HA -0.333 3.787 4.120 0.000 0.000 0.247 103 V C 2.765 178.838 176.094 -0.035 0.000 1.051 103 V CA 2.015 64.356 62.300 0.067 0.000 1.018 103 V CB -0.936 30.913 31.823 0.043 0.000 0.641 103 V HN 0.504 nan 8.190 nan 0.000 0.445 104 A N -0.956 121.761 122.820 -0.172 0.000 1.902 104 A HA -0.264 4.056 4.320 0.000 0.000 0.217 104 A C 2.173 179.530 177.584 -0.378 0.000 1.181 104 A CA 2.076 53.791 52.037 -0.538 0.000 0.623 104 A CB -0.807 17.691 19.000 -0.837 0.000 0.818 104 A HN 0.672 nan 8.150 nan 0.000 0.443 105 Y N 0.527 120.641 120.300 -0.310 0.000 2.097 105 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 105 Y C 2.474 178.221 175.900 -0.255 0.000 1.152 105 Y CA 2.322 60.254 58.100 -0.280 0.000 1.136 105 Y CB -0.571 37.689 38.460 -0.334 0.000 0.975 105 Y HN 0.500 nan 8.280 nan 0.000 0.498 106 H N -0.065 118.845 119.070 -0.266 0.000 2.421 106 H HA -0.131 4.425 4.556 0.000 0.000 0.298 106 H C 2.176 177.356 175.328 -0.246 0.000 1.087 106 H CA 1.636 57.489 56.048 -0.325 0.000 1.330 106 H CB -0.248 29.435 29.762 -0.132 0.000 1.388 106 H HN 0.616 nan 8.280 nan 0.000 0.526 107 E N 0.958 121.109 120.200 -0.081 0.000 2.072 107 E HA -0.100 4.250 4.350 0.000 0.000 0.191 107 E C 2.245 178.805 176.600 -0.067 0.000 0.985 107 E CA 0.331 56.706 56.400 -0.042 0.000 0.801 107 E CB 0.061 29.765 29.700 0.007 0.000 0.750 107 E HN 0.326 nan 8.360 nan 0.000 0.452 108 L N 0.707 121.843 121.223 -0.145 0.000 2.083 108 L HA -0.200 4.140 4.340 0.000 0.000 0.209 108 L C 2.568 179.328 176.870 -0.183 0.000 1.083 108 L CA 0.795 55.547 54.840 -0.147 0.000 0.752 108 L CB -0.356 41.611 42.059 -0.154 0.000 0.899 108 L HN 0.266 nan 8.230 nan 0.000 0.433 109 L N -0.547 120.513 121.223 -0.271 0.000 2.042 109 L HA -0.233 4.107 4.340 0.000 0.000 0.210 109 L C 2.849 179.642 176.870 -0.129 0.000 1.076 109 L CA 1.311 56.010 54.840 -0.236 0.000 0.749 109 L CB -0.757 41.107 42.059 -0.326 0.000 0.893 109 L HN 0.271 nan 8.230 nan 0.000 0.432 110 A N -0.440 122.321 122.820 -0.099 0.000 1.840 110 A HA -0.165 4.155 4.320 0.000 0.000 0.214 110 A C 2.356 179.920 177.584 -0.034 0.000 1.198 110 A CA 2.101 54.106 52.037 -0.052 0.000 0.608 110 A CB -0.988 17.993 19.000 -0.032 0.000 0.839 110 A HN 0.336 nan 8.150 nan 0.000 0.443 111 T N 0.656 115.197 114.554 -0.022 0.000 2.635 111 T HA -0.141 4.209 4.350 0.000 0.000 0.267 111 T C 1.464 176.157 174.700 -0.011 0.000 1.040 111 T CA 1.729 63.833 62.100 0.006 0.000 1.156 111 T CB -0.397 68.498 68.868 0.046 0.000 0.863 111 T HN 0.328 nan 8.240 nan 0.000 0.430 112 L N 0.953 122.141 121.223 -0.058 0.000 2.629 112 L HA 0.163 4.503 4.340 0.000 0.000 0.230 112 L C 0.171 177.015 176.870 -0.044 0.000 1.151 112 L CA -0.152 54.653 54.840 -0.057 0.000 0.924 112 L CB -0.293 41.699 42.059 -0.113 0.000 1.137 112 L HN 0.170 nan 8.230 nan 0.000 0.457 113 Q N -0.005 119.771 119.800 -0.041 0.000 2.431 113 Q HA -0.254 4.086 4.340 0.000 0.000 0.344 113 Q C -0.332 175.645 176.000 -0.039 0.000 1.384 113 Q CA 0.679 56.461 55.803 -0.035 0.000 0.984 113 Q CB -1.984 26.741 28.738 -0.021 0.000 1.204 113 Q HN 0.489 nan 8.270 nan 0.000 0.392 114 C N 0.726 119.992 119.300 -0.056 0.000 2.454 114 C HA 0.509 4.969 4.460 0.000 0.000 0.336 114 C C 0.175 175.135 174.990 -0.051 0.000 1.189 114 C CA -0.534 58.453 59.018 -0.052 0.000 1.877 114 C CB 1.589 29.289 27.740 -0.066 0.000 2.348 114 C HN 0.446 nan 8.230 nan 0.000 0.508 115 Q N 3.076 122.860 119.800 -0.027 0.000 2.214 115 Q HA 0.290 4.630 4.340 0.000 0.000 0.251 115 Q C -1.738 174.268 176.000 0.010 0.000 0.936 115 Q CA -1.775 54.020 55.803 -0.013 0.000 0.894 115 Q CB 1.336 30.071 28.738 -0.004 0.000 1.252 115 Q HN 0.490 nan 8.270 nan 0.000 0.448 116 P HA -0.210 nan 4.420 nan 0.000 0.216 116 P C 0.945 178.294 177.300 0.080 0.000 1.153 116 P CA 1.441 64.606 63.100 0.108 0.000 0.858 116 P CB 0.282 32.058 31.700 0.128 0.000 0.789 117 E N 0.271 120.496 120.200 0.042 0.000 2.409 117 E HA -0.199 4.151 4.350 0.000 0.000 0.198 117 E C 1.194 177.804 176.600 0.017 0.000 1.024 117 E CA 1.075 57.489 56.400 0.022 0.000 0.861 117 E CB -0.889 28.813 29.700 0.004 0.000 0.788 117 E HN 0.440 nan 8.360 nan 0.000 0.521 118 Q N 0.604 120.417 119.800 0.022 0.000 2.280 118 Q HA 0.202 4.542 4.340 0.000 0.000 0.201 118 Q C -0.248 175.770 176.000 0.030 0.000 0.890 118 Q CA -0.086 55.726 55.803 0.015 0.000 0.947 118 Q CB 1.228 29.967 28.738 0.003 0.000 1.081 118 Q HN 0.033 nan 8.270 nan 0.000 0.502 119 V N 0.705 120.656 119.914 0.061 0.000 2.513 119 V HA 0.680 4.800 4.120 0.000 0.000 0.299 119 V C -0.346 175.808 176.094 0.100 0.000 1.035 119 V CA -0.841 61.516 62.300 0.094 0.000 0.889 119 V CB 1.572 33.502 31.823 0.179 0.000 0.988 119 V HN 0.132 nan 8.190 nan 0.000 0.440 120 A N 4.032 126.910 122.820 0.097 0.000 2.355 120 A HA 0.852 5.172 4.320 0.000 0.000 0.324 120 A C -1.563 176.109 177.584 0.147 0.000 1.117 120 A CA -0.573 51.531 52.037 0.113 0.000 0.785 120 A CB 1.255 20.299 19.000 0.072 0.000 1.254 120 A HN 0.904 nan 8.150 nan 0.000 0.453 121 Y N 1.636 121.954 120.300 0.031 0.000 2.386 121 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 121 Y C -1.072 174.851 175.900 0.038 0.000 1.002 121 Y CA -0.702 57.405 58.100 0.011 0.000 1.068 121 Y CB 1.523 39.949 38.460 -0.058 0.000 1.203 121 Y HN 0.581 nan 8.280 nan 0.000 0.443 122 I N 6.335 126.860 120.570 -0.076 0.000 2.330 122 I HA 0.596 4.766 4.170 0.000 0.000 0.289 122 I C 0.406 176.582 176.117 0.098 0.000 1.001 122 I CA -0.425 60.912 61.300 0.061 0.000 1.193 122 I CB 1.206 39.206 38.000 0.000 0.000 1.345 122 I HN 0.758 nan 8.210 nan 0.000 0.461 123 G N 3.522 112.491 108.800 0.283 0.000 2.685 123 G HA2 0.461 4.421 3.960 0.000 0.000 0.298 123 G HA3 0.461 4.421 3.960 0.000 0.000 0.298 123 G C -0.253 174.749 174.900 0.169 0.000 1.277 123 G CA -0.326 44.956 45.100 0.303 0.000 0.986 123 G HN 0.675 nan 8.290 nan 0.000 0.487 124 D N -1.707 118.780 120.400 0.145 0.000 2.453 124 D HA 0.126 4.766 4.640 0.000 0.000 0.256 124 D C -0.554 175.811 176.300 0.108 0.000 1.152 124 D CA 0.109 54.172 54.000 0.105 0.000 0.818 124 D CB 1.042 41.891 40.800 0.080 0.000 1.259 124 D HN 0.253 nan 8.370 nan 0.000 0.531 125 D N -0.359 120.102 120.400 0.103 0.000 2.610 125 D HA 0.312 4.952 4.640 0.000 0.000 0.271 125 D C 1.425 177.743 176.300 0.030 0.000 1.174 125 D CA -0.645 53.390 54.000 0.059 0.000 0.949 125 D CB 1.677 42.501 40.800 0.039 0.000 1.430 125 D HN -0.154 nan 8.370 nan 0.000 0.467 126 L N 1.018 122.206 121.223 -0.059 0.000 2.127 126 L HA -0.136 4.204 4.340 0.000 0.000 0.211 126 L C 2.262 179.148 176.870 0.027 0.000 1.089 126 L CA 0.814 55.630 54.840 -0.040 0.000 0.757 126 L CB -0.557 41.419 42.059 -0.137 0.000 0.899 126 L HN 0.560 nan 8.230 nan 0.000 0.434 127 I N -1.979 118.598 120.570 0.011 0.000 2.700 127 I HA -0.208 3.962 4.170 0.000 0.000 0.261 127 I C 1.435 177.556 176.117 0.007 0.000 1.219 127 I CA 1.563 62.872 61.300 0.015 0.000 1.463 127 I CB -1.120 36.891 38.000 0.018 0.000 1.092 127 I HN 0.257 nan 8.210 nan 0.000 0.452 128 D N 0.286 120.706 120.400 0.032 0.000 2.289 128 D HA -0.138 4.502 4.640 0.000 0.000 0.207 128 D C 1.912 178.099 176.300 -0.189 0.000 0.966 128 D CA 0.468 54.440 54.000 -0.047 0.000 0.868 128 D CB -0.321 40.561 40.800 0.136 0.000 0.943 128 D HN 0.606 nan 8.370 nan 0.000 0.514 129 W N 2.215 123.388 121.300 -0.210 0.000 2.338 129 W HA -0.118 4.542 4.660 -0.000 0.000 0.304 129 W C -1.234 175.129 176.519 -0.260 0.000 1.212 129 W CA 0.981 58.193 57.345 -0.221 0.000 1.264 129 W CB -0.952 28.421 29.460 -0.146 0.000 1.142 129 W HN 0.026 nan 8.180 nan 0.000 0.512 130 P HA -0.218 nan 4.420 nan 0.000 0.216 130 P C 1.797 178.706 177.300 -0.652 0.000 1.153 130 P CA 2.128 64.951 63.100 -0.462 0.000 0.858 130 P CB -0.286 31.274 31.700 -0.234 0.000 0.789 131 V N -1.256 118.227 119.914 -0.718 0.000 2.323 131 V HA -0.205 3.915 4.120 0.000 0.000 0.244 131 V C 2.432 177.930 176.094 -0.994 0.000 1.041 131 V CA 1.755 63.486 62.300 -0.947 0.000 1.025 131 V CB -1.171 30.058 31.823 -0.989 0.000 0.656 131 V HN 0.057 nan 8.190 nan 0.000 0.451 132 M N 0.339 119.339 119.600 -1.001 0.000 2.144 132 M HA -0.204 4.276 4.480 0.000 0.000 0.260 132 M C 2.297 178.045 176.300 -0.919 0.000 1.067 132 M CA 2.148 56.995 55.300 -0.755 0.000 1.095 132 M CB -0.642 31.695 32.600 -0.438 0.000 1.365 132 M HN 0.399 nan 8.290 nan 0.000 0.406 133 A N -0.152 121.788 122.820 -1.468 0.000 2.076 133 A HA -0.193 4.127 4.320 0.000 0.000 0.220 133 A C 1.941 179.173 177.584 -0.586 0.000 1.160 133 A CA 1.509 52.761 52.037 -1.308 0.000 0.653 133 A CB -0.482 17.710 19.000 -1.346 0.000 0.801 133 A HN 0.652 nan 8.150 nan 0.000 0.455 134 Q N -0.580 118.902 119.800 -0.530 0.000 2.352 134 Q HA 0.178 4.518 4.340 0.000 0.000 0.212 134 Q C 0.647 176.553 176.000 -0.158 0.000 0.888 134 Q CA 0.343 55.970 55.803 -0.293 0.000 0.934 134 Q CB 0.286 28.847 28.738 -0.295 0.000 1.093 134 Q HN 0.648 nan 8.270 nan 0.000 0.523 135 V N -2.790 117.015 119.914 -0.182 0.000 3.170 135 V HA 0.509 4.629 4.120 0.000 0.000 0.309 135 V C 1.284 177.434 176.094 0.093 0.000 1.071 135 V CA 0.063 62.356 62.300 -0.012 0.000 1.063 135 V CB 0.878 32.699 31.823 -0.002 0.000 1.123 135 V HN 0.137 nan 8.190 nan 0.000 0.464 136 G N 0.500 109.348 108.800 0.079 0.000 2.421 136 G HA2 0.044 4.004 3.960 0.000 0.000 0.217 136 G HA3 0.044 4.004 3.960 0.000 0.000 0.217 136 G C 0.321 175.216 174.900 -0.008 0.000 1.143 136 G CA 1.053 46.169 45.100 0.026 0.000 0.784 136 G HN 0.794 nan 8.290 nan 0.000 0.541 137 L N 1.752 123.048 121.223 0.121 0.000 2.485 137 L HA 0.495 4.835 4.340 0.000 0.000 0.260 137 L C -0.043 177.024 176.870 0.329 0.000 0.998 137 L CA -0.953 54.014 54.840 0.210 0.000 0.883 137 L CB 1.564 43.672 42.059 0.083 0.000 1.196 137 L HN 0.051 nan 8.230 nan 0.000 0.443 138 S N 3.388 119.401 115.700 0.522 0.000 2.513 138 S HA 0.836 5.306 4.470 0.000 0.000 0.276 138 S C -0.328 174.423 174.600 0.252 0.000 1.254 138 S CA -0.609 57.726 58.200 0.224 0.000 1.053 138 S CB 1.578 64.770 63.200 -0.013 0.000 0.958 138 S HN 0.362 nan 8.310 nan 0.000 0.491 139 V N 2.081 122.139 119.914 0.240 0.000 2.588 139 V HA 0.783 4.903 4.120 0.000 0.000 0.304 139 V C 0.082 176.277 176.094 0.168 0.000 1.042 139 V CA -0.728 61.705 62.300 0.222 0.000 0.877 139 V CB 1.518 33.480 31.823 0.233 0.000 0.996 139 V HN 1.203 nan 8.190 nan 0.000 0.425 140 A N 4.081 126.959 122.820 0.097 0.000 2.317 140 A HA 0.844 5.164 4.320 0.000 0.000 0.327 140 A C -0.123 177.466 177.584 0.008 0.000 1.178 140 A CA -0.579 51.496 52.037 0.064 0.000 0.817 140 A CB 1.462 20.483 19.000 0.035 0.000 1.189 140 A HN 1.381 nan 8.150 nan 0.000 0.489 141 V N 0.562 120.490 119.914 0.023 0.000 3.096 141 V HA 0.459 4.579 4.120 0.000 0.000 0.306 141 V C 1.495 177.571 176.094 -0.031 0.000 1.088 141 V CA 0.300 62.598 62.300 -0.004 0.000 1.129 141 V CB 0.074 31.908 31.823 0.019 0.000 1.014 141 V HN 1.487 nan 8.190 nan 0.000 0.486 142 A N 2.463 125.255 122.820 -0.046 0.000 1.927 142 A HA -0.195 4.125 4.320 0.000 0.000 0.220 142 A C 1.434 178.996 177.584 -0.037 0.000 1.185 142 A CA 2.111 54.116 52.037 -0.052 0.000 0.639 142 A CB -0.884 18.093 19.000 -0.038 0.000 0.820 142 A HN 1.212 nan 8.150 nan 0.000 0.451 143 D N -0.883 119.505 120.400 -0.021 0.000 2.615 143 D HA 0.520 5.160 4.640 0.000 0.000 0.236 143 D C 0.343 176.638 176.300 -0.008 0.000 1.233 143 D CA 0.261 54.249 54.000 -0.020 0.000 0.829 143 D CB -0.688 40.104 40.800 -0.014 0.000 1.024 143 D HN 0.417 nan 8.370 nan 0.000 0.490 144 A N 0.469 123.291 122.820 0.002 0.000 2.366 144 A HA 0.120 4.440 4.320 0.000 0.000 0.250 144 A C 0.466 178.072 177.584 0.037 0.000 1.099 144 A CA -0.387 51.672 52.037 0.037 0.000 0.794 144 A CB -0.020 19.008 19.000 0.047 0.000 1.056 144 A HN 0.514 nan 8.150 nan 0.000 0.499 145 H N 1.652 120.714 119.070 -0.013 0.000 3.094 145 H HA 0.001 4.557 4.556 0.000 0.000 0.320 145 H C -1.381 173.921 175.328 -0.043 0.000 1.000 145 H CA -0.561 55.472 56.048 -0.025 0.000 1.413 145 H CB 0.852 30.601 29.762 -0.022 0.000 1.405 145 H HN 0.296 nan 8.280 nan 0.000 0.586 146 P HA -0.185 nan 4.420 nan 0.000 0.217 146 P C 1.817 179.102 177.300 -0.025 0.000 1.148 146 P CA 1.083 64.083 63.100 -0.167 0.000 0.834 146 P CB 0.218 31.768 31.700 -0.249 0.000 0.783 147 L N -1.821 119.513 121.223 0.186 0.000 2.217 147 L HA -0.102 4.238 4.340 0.000 0.000 0.211 147 L C 2.492 179.328 176.870 -0.057 0.000 1.107 147 L CA 0.586 55.478 54.840 0.087 0.000 0.783 147 L CB -0.704 41.426 42.059 0.118 0.000 0.919 147 L HN -0.015 nan 8.230 nan 0.000 0.442 148 L N -0.502 120.718 121.223 -0.004 0.000 2.209 148 L HA -0.077 4.263 4.340 0.000 0.000 0.207 148 L C 2.249 179.049 176.870 -0.117 0.000 1.094 148 L CA 1.310 56.089 54.840 -0.102 0.000 0.790 148 L CB -0.212 41.853 42.059 0.009 0.000 0.932 148 L HN 0.069 nan 8.230 nan 0.000 0.447 149 L N 0.613 121.796 121.223 -0.067 0.000 1.978 149 L HA -0.204 4.136 4.340 0.000 0.000 0.218 149 L C -0.225 176.592 176.870 -0.088 0.000 1.075 149 L CA 1.801 56.600 54.840 -0.069 0.000 0.767 149 L CB -2.316 39.706 42.059 -0.061 0.000 0.890 149 L HN 0.316 nan 8.230 nan 0.000 0.434 150 P HA -0.080 nan 4.420 nan 0.000 0.242 150 P C 0.919 178.132 177.300 -0.144 0.000 1.197 150 P CA 1.085 64.124 63.100 -0.103 0.000 0.765 150 P CB 0.033 31.675 31.700 -0.097 0.000 0.936 151 K N -0.420 119.828 120.400 -0.252 0.000 2.314 151 K HA 0.219 4.539 4.320 0.000 0.000 0.198 151 K C 1.203 177.723 176.600 -0.133 0.000 1.045 151 K CA 0.026 56.076 56.287 -0.395 0.000 0.988 151 K CB 0.107 31.936 32.500 -1.119 0.000 0.783 151 K HN 0.060 nan 8.250 nan 0.000 0.484 152 A N 0.813 123.610 122.820 -0.038 0.000 2.351 152 A HA 0.118 4.438 4.320 0.000 0.000 0.257 152 A C 0.129 177.738 177.584 0.042 0.000 1.087 152 A CA -0.188 51.880 52.037 0.052 0.000 0.798 152 A CB 0.094 19.147 19.000 0.089 0.000 1.033 152 A HN 0.273 nan 8.150 nan 0.000 0.488 153 H N -0.783 118.396 119.070 0.181 0.000 2.423 153 H HA 0.014 4.570 4.556 0.000 0.000 0.297 153 H C -0.402 175.059 175.328 0.223 0.000 1.075 153 H CA 2.251 58.397 56.048 0.163 0.000 1.342 153 H CB 0.037 29.883 29.762 0.139 0.000 1.395 153 H HN 0.636 nan 8.280 nan 0.000 0.530 154 Y N 0.112 120.516 120.300 0.173 0.000 2.470 154 Y HA 0.398 4.948 4.550 -0.000 0.000 0.341 154 Y C -1.661 174.287 175.900 0.079 0.000 1.021 154 Y CA -1.368 56.800 58.100 0.114 0.000 1.025 154 Y CB 1.384 39.905 38.460 0.101 0.000 1.266 154 Y HN -0.301 nan 8.280 nan 0.000 0.448 155 V N 5.479 125.060 119.914 -0.555 0.000 2.370 155 V HA 0.351 4.471 4.120 0.000 0.000 0.283 155 V C 0.028 175.611 176.094 -0.852 0.000 1.023 155 V CA -0.516 61.500 62.300 -0.473 0.000 0.857 155 V CB 1.592 33.269 31.823 -0.244 0.000 0.985 155 V HN 0.892 nan 8.190 nan 0.000 0.443 156 T N 2.689 116.934 114.554 -0.514 0.000 2.898 156 T HA 0.239 4.589 4.350 0.000 0.000 0.301 156 T C 1.007 175.580 174.700 -0.213 0.000 1.049 156 T CA -0.303 61.583 62.100 -0.358 0.000 1.095 156 T CB 1.033 69.834 68.868 -0.110 0.000 0.976 156 T HN 0.502 nan 8.240 nan 0.000 0.539 157 R N 0.646 121.082 120.500 -0.106 0.000 2.119 157 R HA 0.267 4.607 4.340 0.000 0.000 0.222 157 R C 0.602 176.911 176.300 0.015 0.000 1.088 157 R CA 0.553 56.647 56.100 -0.009 0.000 0.984 157 R CB -0.229 30.134 30.300 0.105 0.000 0.884 157 R HN 0.609 nan 8.270 nan 0.000 0.447 158 I N 1.727 122.304 120.570 0.011 0.000 2.472 158 I HA 0.114 4.284 4.170 0.000 0.000 0.290 158 I C 0.365 176.490 176.117 0.012 0.000 1.016 158 I CA -0.620 60.702 61.300 0.037 0.000 1.348 158 I CB 1.055 39.095 38.000 0.067 0.000 1.417 158 I HN 0.054 nan 8.210 nan 0.000 0.521 159 K N 2.989 123.402 120.400 0.022 0.000 2.180 159 K HA 0.330 4.650 4.320 0.000 0.000 0.251 159 K C 0.613 177.227 176.600 0.024 0.000 1.014 159 K CA -0.416 55.880 56.287 0.015 0.000 0.913 159 K CB 0.406 32.915 32.500 0.015 0.000 1.008 159 K HN 0.830 nan 8.250 nan 0.000 0.490 160 G N -0.396 108.417 108.800 0.022 0.000 2.353 160 G HA2 0.297 4.257 3.960 0.000 0.000 0.239 160 G HA3 0.297 4.257 3.960 0.000 0.000 0.239 160 G C 0.896 175.817 174.900 0.035 0.000 1.295 160 G CA 0.228 45.346 45.100 0.031 0.000 0.884 160 G HN 0.767 nan 8.290 nan 0.000 0.537 161 G N 1.875 110.703 108.800 0.047 0.000 2.184 161 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 161 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 161 G C 1.280 176.213 174.900 0.056 0.000 0.975 161 G CA 0.624 45.754 45.100 0.050 0.000 0.642 161 G HN 0.714 nan 8.290 nan 0.000 0.536 162 R N -0.182 120.352 120.500 0.055 0.000 2.437 162 R HA 0.442 4.782 4.340 0.000 0.000 0.257 162 R C 1.577 177.923 176.300 0.076 0.000 0.927 162 R CA 0.844 56.980 56.100 0.060 0.000 1.078 162 R CB 0.436 30.767 30.300 0.051 0.000 1.161 162 R HN 1.397 nan 8.270 nan 0.000 0.529 163 G N 0.020 108.868 108.800 0.079 0.000 2.148 163 G HA2 -0.173 3.787 3.960 0.000 0.000 0.120 163 G HA3 -0.173 3.787 3.960 0.000 0.000 0.120 163 G C 0.790 175.730 174.900 0.066 0.000 1.034 163 G CA 0.085 45.242 45.100 0.094 0.000 0.710 163 G HN 0.287 nan 8.290 nan 0.000 0.495 164 A N -0.330 122.516 122.820 0.044 0.000 1.969 164 A HA 0.345 4.665 4.320 0.000 0.000 0.218 164 A C 2.482 180.074 177.584 0.014 0.000 1.169 164 A CA 2.386 54.430 52.037 0.012 0.000 0.635 164 A CB -0.219 18.791 19.000 0.017 0.000 0.810 164 A HN 1.027 nan 8.150 nan 0.000 0.445 165 V N 0.057 119.995 119.914 0.039 0.000 2.379 165 V HA -0.194 3.926 4.120 0.000 0.000 0.245 165 V C 2.633 178.751 176.094 0.040 0.000 1.044 165 V CA 2.172 64.495 62.300 0.038 0.000 1.036 165 V CB -0.771 31.081 31.823 0.047 0.000 0.664 165 V HN 0.636 nan 8.190 nan 0.000 0.453 166 R N 1.023 121.563 120.500 0.066 0.000 2.105 166 R HA -0.210 4.130 4.340 0.000 0.000 0.239 166 R C 2.188 178.532 176.300 0.073 0.000 1.135 166 R CA 2.209 58.371 56.100 0.102 0.000 0.967 166 R CB -0.674 29.721 30.300 0.159 0.000 0.861 166 R HN 0.672 nan 8.270 nan 0.000 0.442 167 E N -0.615 119.557 120.200 -0.045 0.000 2.058 167 E HA -0.158 4.192 4.350 0.000 0.000 0.194 167 E C 1.681 178.182 176.600 -0.165 0.000 0.997 167 E CA 1.806 57.992 56.400 -0.357 0.000 0.801 167 E CB 0.018 29.351 29.700 -0.612 0.000 0.746 167 E HN 0.234 nan 8.360 nan 0.000 0.450 168 V N 0.536 120.420 119.914 -0.050 0.000 2.358 168 V HA -0.305 3.816 4.120 0.000 0.000 0.246 168 V C 2.574 178.665 176.094 -0.006 0.000 1.047 168 V CA 1.565 63.860 62.300 -0.008 0.000 1.035 168 V CB -0.495 31.349 31.823 0.036 0.000 0.658 168 V HN 0.546 nan 8.190 nan 0.000 0.452 169 C N 0.312 119.620 119.300 0.014 0.000 2.413 169 C HA -0.174 4.286 4.460 0.000 0.000 0.276 169 C C 2.554 177.568 174.990 0.039 0.000 1.236 169 C CA 1.015 60.046 59.018 0.023 0.000 1.735 169 C CB -1.067 26.691 27.740 0.030 0.000 2.031 169 C HN 0.597 nan 8.230 nan 0.000 0.474 170 D N 0.540 120.990 120.400 0.083 0.000 2.117 170 D HA -0.108 4.532 4.640 0.000 0.000 0.197 170 D C 1.915 178.267 176.300 0.085 0.000 0.987 170 D CA 0.906 54.985 54.000 0.131 0.000 0.829 170 D CB -0.591 40.382 40.800 0.288 0.000 0.961 170 D HN 0.375 nan 8.370 nan 0.000 0.460 171 L N 0.863 122.106 121.223 0.033 0.000 2.017 171 L HA -0.096 4.244 4.340 0.000 0.000 0.208 171 L C 2.172 179.021 176.870 -0.036 0.000 1.073 171 L CA 1.345 56.166 54.840 -0.031 0.000 0.745 171 L CB -0.544 41.422 42.059 -0.155 0.000 0.894 171 L HN -0.035 nan 8.230 nan 0.000 0.432 172 I N -0.809 119.742 120.570 -0.031 0.000 2.127 172 I HA -0.363 3.807 4.170 0.000 0.000 0.241 172 I C 2.433 178.543 176.117 -0.011 0.000 1.075 172 I CA 1.742 63.027 61.300 -0.024 0.000 1.334 172 I CB -0.424 37.567 38.000 -0.015 0.000 1.040 172 I HN 0.285 nan 8.210 nan 0.000 0.405 173 L N -0.228 120.997 121.223 0.003 0.000 2.046 173 L HA -0.229 4.111 4.340 0.000 0.000 0.208 173 L C 2.562 179.439 176.870 0.012 0.000 1.077 173 L CA 0.878 55.723 54.840 0.008 0.000 0.747 173 L CB -0.590 41.479 42.059 0.016 0.000 0.896 173 L HN 0.289 nan 8.230 nan 0.000 0.432 174 L N 0.418 121.653 121.223 0.020 0.000 2.017 174 L HA -0.162 4.178 4.340 0.000 0.000 0.208 174 L C 2.600 179.473 176.870 0.005 0.000 1.073 174 L CA 2.095 56.947 54.840 0.021 0.000 0.745 174 L CB -0.742 41.337 42.059 0.033 0.000 0.894 174 L HN 0.145 nan 8.230 nan 0.000 0.432 175 A N -1.398 121.417 122.820 -0.009 0.000 2.019 175 A HA -0.178 4.142 4.320 0.000 0.000 0.219 175 A C 1.977 179.552 177.584 -0.014 0.000 1.164 175 A CA 1.545 53.570 52.037 -0.019 0.000 0.644 175 A CB -0.451 18.527 19.000 -0.036 0.000 0.805 175 A HN 0.715 nan 8.150 nan 0.000 0.449 176 Q N -0.597 119.197 119.800 -0.010 0.000 2.204 176 Q HA 0.107 4.447 4.340 0.000 0.000 0.209 176 Q C -0.800 175.198 176.000 -0.003 0.000 0.861 176 Q CA -0.089 55.709 55.803 -0.008 0.000 0.971 176 Q CB 0.423 29.156 28.738 -0.009 0.000 1.095 176 Q HN 0.492 nan 8.270 nan 0.000 0.486 177 D N 1.045 121.445 120.400 0.000 0.000 2.751 177 D HA -0.193 4.447 4.640 0.000 0.000 0.233 177 D C 0.057 176.360 176.300 0.006 0.000 1.149 177 D CA 1.187 55.190 54.000 0.004 0.000 0.682 177 D CB -0.670 40.131 40.800 0.002 0.000 1.068 177 D HN 0.374 nan 8.370 nan 0.000 0.429 178 K N -0.777 119.627 120.400 0.006 0.000 2.402 178 K HA 0.162 4.482 4.320 0.000 0.000 0.204 178 K C 1.631 178.239 176.600 0.014 0.000 1.056 178 K CA -0.455 55.836 56.287 0.006 0.000 1.069 178 K CB 0.723 33.223 32.500 -0.001 0.000 0.888 178 K HN 0.013 nan 8.250 nan 0.000 0.546 179 L N 2.203 123.439 121.223 0.022 0.000 1.988 179 L HA -0.095 4.245 4.340 0.000 0.000 0.207 179 L C 2.283 179.178 176.870 0.042 0.000 1.071 179 L CA 1.974 56.836 54.840 0.037 0.000 0.744 179 L CB -0.270 41.816 42.059 0.045 0.000 0.893 179 L HN 0.191 nan 8.230 nan 0.000 0.433 180 E N -0.827 119.393 120.200 0.033 0.000 2.097 180 E HA -0.222 4.128 4.350 0.000 0.000 0.196 180 E C 1.699 178.319 176.600 0.033 0.000 1.000 180 E CA 1.284 57.703 56.400 0.032 0.000 0.804 180 E CB -0.469 29.245 29.700 0.023 0.000 0.740 180 E HN 0.595 nan 8.360 nan 0.000 0.454 181 G N -0.207 108.609 108.800 0.026 0.000 3.233 181 G HA2 0.359 4.319 3.960 0.000 0.000 0.227 181 G HA3 0.359 4.319 3.960 0.000 0.000 0.227 181 G C 0.192 175.106 174.900 0.023 0.000 1.175 181 G CA 0.279 45.393 45.100 0.023 0.000 0.781 181 G HN 0.372 nan 8.290 nan 0.000 0.542 182 A N 0.000 122.838 122.820 0.030 0.000 2.254 182 A HA 0.000 4.320 4.320 0.000 0.000 0.244 182 A CA 0.000 52.046 52.037 0.015 0.000 0.836 182 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486