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 3cp7_1_A DATA FIRST_RESID 3 DATA SEQUENCE PADSPHIGKV FFSTNQGDFV cSANIVASAN QSTVATAGHc LHDGNGGQFA DATA SEQUENCE RNFVFAPAYD YGESEHGVWA AEELVTSAEW ANRGDFEHDY AFAVLETKGG DATA SEQUENCE TTVQQQVGTA SPIAFNQPRG QYYSAYGYPA AAPFNGQELH ScHGTATNDP DATA SEQUENCE MGSSTQGIPc NMTGGSSGGP WFLGNGTGGA QNSTNSYGYT FLPNVMFGPY DATA SEQUENCE FGSGAQQNYN YASTTN 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.323 177.300 0.038 0.000 1.155 3 P CA 0.000 63.128 63.100 0.047 0.000 0.800 3 P CB 0.000 31.790 31.700 0.149 0.000 0.726 4 A N 0.391 123.235 122.820 0.041 0.000 2.019 4 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 4 A C 1.620 179.220 177.584 0.027 0.000 1.164 4 A CA 2.093 54.155 52.037 0.042 0.000 0.644 4 A CB -0.606 18.413 19.000 0.033 0.000 0.805 4 A HN 0.275 nan 8.150 nan 0.000 0.449 5 D N -0.281 120.119 120.400 0.000 0.000 2.347 5 D HA 0.002 4.641 4.640 -0.001 0.000 0.215 5 D C 0.507 176.775 176.300 -0.054 0.000 0.976 5 D CA 1.210 55.202 54.000 -0.014 0.000 0.884 5 D CB 0.072 40.863 40.800 -0.015 0.000 0.915 5 D HN 0.505 nan 8.370 nan 0.000 0.526 6 S N -0.247 115.382 115.700 -0.118 0.000 2.407 6 S HA 0.245 4.714 4.470 -0.001 0.000 0.166 6 S C -2.124 172.246 174.600 -0.383 0.000 1.445 6 S CA -0.909 57.093 58.200 -0.329 0.000 1.260 6 S CB 1.657 64.587 63.200 -0.450 0.000 1.401 6 S HN -0.135 nan 8.310 nan 0.000 0.379 7 P HA -0.088 nan 4.420 nan 0.000 0.230 7 P C 1.011 178.310 177.300 -0.001 0.000 1.158 7 P CA 1.019 64.111 63.100 -0.013 0.000 0.769 7 P CB -0.448 31.308 31.700 0.095 0.000 0.807 8 H N -0.797 118.322 119.070 0.081 0.000 2.457 8 H HA 0.084 4.639 4.556 -0.001 0.000 0.294 8 H C 1.043 176.551 175.328 0.299 0.000 1.064 8 H CA 0.022 56.157 56.048 0.145 0.000 1.330 8 H CB -1.257 28.560 29.762 0.092 0.000 1.395 8 H HN 0.097 nan 8.280 nan 0.000 0.541 9 I N 1.502 122.076 120.570 0.007 0.000 2.428 9 I HA 0.455 4.624 4.170 -0.001 0.000 0.289 9 I C 0.750 177.048 176.117 0.303 0.000 1.019 9 I CA 0.003 61.447 61.300 0.240 0.000 1.351 9 I CB 1.569 39.634 38.000 0.109 0.000 1.412 9 I HN 0.468 nan 8.210 nan 0.000 0.513 10 G N 4.464 113.507 108.800 0.406 0.000 2.682 10 G HA2 0.418 4.377 3.960 -0.001 0.000 0.290 10 G HA3 0.418 4.377 3.960 -0.001 0.000 0.290 10 G C -1.788 173.031 174.900 -0.135 0.000 1.425 10 G CA -0.730 44.331 45.100 -0.063 0.000 0.807 10 G HN 0.533 nan 8.290 nan 0.000 0.482 11 K N -0.290 119.703 120.400 -0.678 0.000 2.110 11 K HA 0.681 5.001 4.320 -0.001 0.000 0.263 11 K C -0.919 175.402 176.600 -0.465 0.000 0.975 11 K CA -0.512 55.284 56.287 -0.818 0.000 0.895 11 K CB 1.755 33.366 32.500 -1.481 0.000 1.060 11 K HN 0.212 nan 8.250 nan 0.000 0.448 12 V N 4.619 124.270 119.914 -0.438 0.000 2.555 12 V HA 0.473 4.592 4.120 -0.001 0.000 0.302 12 V C -1.036 174.741 176.094 -0.528 0.000 1.038 12 V CA -0.709 61.385 62.300 -0.344 0.000 0.887 12 V CB 1.171 32.821 31.823 -0.288 0.000 0.991 12 V HN 0.607 nan 8.190 nan 0.000 0.434 13 F N 5.286 125.122 119.950 -0.191 0.000 2.508 13 F HA 0.848 5.375 4.527 -0.001 0.000 0.325 13 F C -0.203 175.617 175.800 0.033 0.000 1.090 13 F CA -0.738 57.201 58.000 -0.102 0.000 0.945 13 F CB 1.786 40.724 39.000 -0.103 0.000 1.156 13 F HN 0.537 nan 8.300 nan 0.000 0.463 14 F N -1.205 118.822 119.950 0.127 0.000 2.741 14 F HA 0.851 5.377 4.527 -0.001 0.000 0.313 14 F C -1.276 174.671 175.800 0.246 0.000 1.153 14 F CA -1.066 57.037 58.000 0.172 0.000 0.931 14 F CB 1.417 40.525 39.000 0.180 0.000 1.335 14 F HN 0.241 nan 8.300 nan 0.000 0.460 15 S N -0.003 115.928 115.700 0.385 0.000 2.570 15 S HA 0.845 5.315 4.470 -0.001 0.000 0.286 15 S C -0.676 174.171 174.600 0.411 0.000 1.099 15 S CA -0.267 58.102 58.200 0.281 0.000 0.913 15 S CB 2.094 65.400 63.200 0.177 0.000 1.085 15 S HN 1.054 nan 8.310 nan 0.000 0.480 16 T N -0.911 113.868 114.554 0.377 0.000 2.716 16 T HA 0.447 4.797 4.350 -0.001 0.000 0.286 16 T C 0.412 175.246 174.700 0.223 0.000 1.052 16 T CA -0.760 61.521 62.100 0.301 0.000 1.024 16 T CB 0.496 69.535 68.868 0.286 0.000 1.349 16 T HN 0.258 nan 8.240 nan 0.000 0.525 17 N N -0.054 118.744 118.700 0.163 0.000 2.364 17 N HA -0.069 4.671 4.740 -0.001 0.000 0.183 17 N C 1.480 177.074 175.510 0.140 0.000 1.022 17 N CA 0.918 54.042 53.050 0.123 0.000 0.883 17 N CB -0.409 38.130 38.487 0.086 0.000 0.965 17 N HN 0.643 nan 8.380 nan 0.000 0.438 18 Q N -0.173 119.757 119.800 0.217 0.000 2.360 18 Q HA 0.261 4.601 4.340 -0.001 0.000 0.202 18 Q C 0.482 176.618 176.000 0.227 0.000 0.915 18 Q CA 0.217 56.171 55.803 0.252 0.000 0.943 18 Q CB 0.298 29.235 28.738 0.332 0.000 1.064 18 Q HN 0.325 nan 8.270 nan 0.000 0.511 19 G N -0.612 108.300 108.800 0.187 0.000 2.280 19 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.277 19 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.277 19 G C -1.752 173.040 174.900 -0.179 0.000 1.288 19 G CA -0.550 44.508 45.100 -0.070 0.000 1.075 19 G HN 0.104 nan 8.290 nan 0.000 0.480 20 D N 0.375 120.503 120.400 -0.454 0.000 2.168 20 D HA 0.751 5.391 4.640 -0.001 0.000 0.246 20 D C -0.549 175.247 176.300 -0.840 0.000 1.050 20 D CA 0.317 54.069 54.000 -0.414 0.000 0.857 20 D CB 1.367 42.036 40.800 -0.218 0.000 1.169 20 D HN 0.246 nan 8.370 nan 0.000 0.453 21 F N 0.049 119.701 119.950 -0.497 0.000 2.640 21 F HA 0.566 5.092 4.527 -0.001 0.000 0.324 21 F C -0.106 175.325 175.800 -0.615 0.000 1.077 21 F CA -1.155 56.465 58.000 -0.635 0.000 0.965 21 F CB 1.779 40.183 39.000 -0.993 0.000 1.351 21 F HN 0.011 nan 8.300 nan 0.000 0.487 22 V N 0.848 120.659 119.914 -0.172 0.000 2.962 22 V HA 0.786 4.905 4.120 -0.001 0.000 0.313 22 V C -1.202 174.898 176.094 0.010 0.000 1.099 22 V CA -0.463 61.712 62.300 -0.209 0.000 0.971 22 V CB 1.776 33.385 31.823 -0.357 0.000 1.028 22 V HN 0.981 nan 8.190 nan 0.000 0.430 23 c N 2.112 120.687 118.600 -0.042 0.000 3.275 23 c HA 0.876 5.446 4.570 -0.001 0.000 0.373 23 c C -0.117 173.947 174.090 -0.044 0.000 1.934 23 c CA -0.282 56.068 56.329 0.035 0.000 1.228 23 c CB 2.107 44.688 42.510 0.119 0.000 2.317 23 c HN 0.973 nan 8.230 nan 0.000 0.437 24 S N -0.587 115.133 115.700 0.034 0.000 2.661 24 S HA 0.965 5.434 4.470 -0.001 0.000 0.285 24 S C -0.841 173.856 174.600 0.162 0.000 1.138 24 S CA 0.034 58.307 58.200 0.121 0.000 0.855 24 S CB 1.854 65.166 63.200 0.187 0.000 1.136 24 S HN 1.320 nan 8.310 nan 0.000 0.484 25 A N 1.180 124.175 122.820 0.292 0.000 2.536 25 A HA 0.858 5.178 4.320 -0.001 0.000 0.293 25 A C -1.752 176.014 177.584 0.303 0.000 1.119 25 A CA -0.729 51.445 52.037 0.228 0.000 0.654 25 A CB 1.329 20.420 19.000 0.152 0.000 1.291 25 A HN 0.700 nan 8.150 nan 0.000 0.439 26 N N -0.589 118.177 118.700 0.112 0.000 2.406 26 N HA 0.502 5.242 4.740 -0.001 0.000 0.283 26 N C -1.507 174.052 175.510 0.081 0.000 1.074 26 N CA -0.465 52.714 53.050 0.214 0.000 0.916 26 N CB 1.076 39.722 38.487 0.265 0.000 1.639 26 N HN 0.600 nan 8.380 nan 0.000 0.485 27 I N 2.763 123.415 120.570 0.137 0.000 2.587 27 I HA 0.131 4.301 4.170 -0.001 0.000 0.284 27 I C 0.280 176.460 176.117 0.104 0.000 1.134 27 I CA -0.468 60.865 61.300 0.054 0.000 1.410 27 I CB 0.156 38.201 38.000 0.076 0.000 1.392 27 I HN 0.283 nan 8.210 nan 0.000 0.545 28 V N 3.721 123.697 119.914 0.104 0.000 2.581 28 V HA 0.761 4.881 4.120 -0.001 0.000 0.303 28 V C 0.504 176.666 176.094 0.113 0.000 1.041 28 V CA -1.075 61.299 62.300 0.123 0.000 0.907 28 V CB 1.436 33.374 31.823 0.192 0.000 0.994 28 V HN 0.793 nan 8.190 nan 0.000 0.442 29 A N 3.761 126.629 122.820 0.081 0.000 2.567 29 A HA 0.564 4.883 4.320 -0.001 0.000 0.240 29 A C 0.673 178.350 177.584 0.156 0.000 1.053 29 A CA 0.754 52.839 52.037 0.078 0.000 0.755 29 A CB -0.665 18.366 19.000 0.052 0.000 0.978 29 A HN 2.076 nan 8.150 nan 0.000 0.507 30 S N 0.892 116.635 115.700 0.073 0.000 2.537 30 S HA 0.650 5.119 4.470 -0.001 0.000 0.270 30 S C 0.609 175.187 174.600 -0.036 0.000 1.142 30 S CA -0.137 58.070 58.200 0.013 0.000 0.870 30 S CB 1.427 64.604 63.200 -0.038 0.000 1.112 30 S HN 1.802 nan 8.310 nan 0.000 0.466 31 A N 2.385 125.158 122.820 -0.078 0.000 1.917 31 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 31 A C 1.838 179.381 177.584 -0.067 0.000 1.182 31 A CA 2.286 54.282 52.037 -0.070 0.000 0.633 31 A CB -1.318 17.628 19.000 -0.091 0.000 0.819 31 A HN 1.071 nan 8.150 nan 0.000 0.448 32 N N -1.379 117.266 118.700 -0.092 0.000 2.521 32 N HA -0.065 4.674 4.740 -0.001 0.000 0.188 32 N C 0.282 175.764 175.510 -0.048 0.000 1.146 32 N CA 0.947 53.953 53.050 -0.073 0.000 0.893 32 N CB -0.254 38.175 38.487 -0.098 0.000 0.975 32 N HN 0.441 nan 8.380 nan 0.000 0.451 33 Q N -1.462 118.310 119.800 -0.046 0.000 2.468 33 Q HA -0.156 4.183 4.340 -0.001 0.000 0.256 33 Q C -0.451 175.516 176.000 -0.055 0.000 0.984 33 Q CA 1.204 56.983 55.803 -0.039 0.000 1.110 33 Q CB -2.580 26.143 28.738 -0.024 0.000 1.527 33 Q HN 0.575 nan 8.270 nan 0.000 0.535 34 S N -1.035 114.632 115.700 -0.055 0.000 3.009 34 S HA 0.152 4.621 4.470 -0.001 0.000 0.254 34 S C 0.015 174.582 174.600 -0.056 0.000 1.004 34 S CA -0.181 57.988 58.200 -0.051 0.000 1.119 34 S CB 1.227 64.421 63.200 -0.010 0.000 1.075 34 S HN 0.219 nan 8.310 nan 0.000 0.618 35 T N 3.000 117.523 114.554 -0.052 0.000 2.779 35 T HA 0.573 4.922 4.350 -0.001 0.000 0.280 35 T C -0.142 174.556 174.700 -0.003 0.000 0.987 35 T CA -0.523 61.568 62.100 -0.014 0.000 0.966 35 T CB 1.598 70.464 68.868 -0.004 0.000 0.933 35 T HN 0.181 nan 8.240 nan 0.000 0.442 36 V N 0.745 120.637 119.914 -0.036 0.000 2.581 36 V HA 0.973 5.093 4.120 -0.001 0.000 0.303 36 V C 0.058 176.199 176.094 0.079 0.000 1.041 36 V CA -1.406 60.834 62.300 -0.100 0.000 0.907 36 V CB 1.153 32.675 31.823 -0.502 0.000 0.994 36 V HN 0.995 nan 8.190 nan 0.000 0.442 37 A N 3.000 125.876 122.820 0.093 0.000 2.327 37 A HA 0.840 5.159 4.320 -0.001 0.000 0.283 37 A C 0.204 177.719 177.584 -0.114 0.000 1.127 37 A CA 0.190 52.192 52.037 -0.058 0.000 0.810 37 A CB 1.191 20.235 19.000 0.074 0.000 1.066 37 A HN 1.408 nan 8.150 nan 0.000 0.492 38 T N -0.309 114.110 114.554 -0.226 0.000 2.645 38 T HA 0.639 4.988 4.350 -0.001 0.000 0.300 38 T C -0.602 173.963 174.700 -0.226 0.000 1.210 38 T CA 0.278 62.292 62.100 -0.144 0.000 1.034 38 T CB 0.910 69.766 68.868 -0.020 0.000 1.537 38 T HN 1.636 nan 8.240 nan 0.000 0.492 39 A N 0.050 122.707 122.820 -0.273 0.000 2.316 39 A HA 0.636 4.956 4.320 -0.001 0.000 0.284 39 A C 1.532 178.808 177.584 -0.514 0.000 1.115 39 A CA 0.270 52.065 52.037 -0.404 0.000 0.812 39 A CB 0.245 18.909 19.000 -0.560 0.000 1.064 39 A HN 1.088 nan 8.150 nan 0.000 0.489 40 G N 0.576 108.991 108.800 -0.642 0.000 2.469 40 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.219 40 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.219 40 G C 1.257 175.664 174.900 -0.822 0.000 1.150 40 G CA 1.390 46.019 45.100 -0.785 0.000 0.763 40 G HN 1.060 nan 8.290 nan 0.000 0.561 41 H N -0.863 117.582 119.070 -1.042 0.000 2.546 41 H HA 0.047 4.602 4.556 -0.001 0.000 0.277 41 H C 1.648 176.828 175.328 -0.247 0.000 1.004 41 H CA 0.995 56.763 56.048 -0.467 0.000 1.231 41 H CB -0.662 28.859 29.762 -0.402 0.000 1.382 41 H HN 0.304 nan 8.280 nan 0.000 0.580 42 c N 1.101 119.339 118.600 -0.604 0.000 2.562 42 c HA 0.080 4.649 4.570 -0.001 0.000 0.266 42 c C 1.778 175.502 174.090 -0.609 0.000 1.382 42 c CA 0.163 56.160 56.329 -0.554 0.000 1.742 42 c CB -0.782 41.533 42.510 -0.326 0.000 1.812 42 c HN 0.732 nan 8.230 nan 0.000 0.559 43 L N -3.954 117.074 121.223 -0.326 0.000 3.360 43 L HA 0.540 4.879 4.340 -0.001 0.000 0.303 43 L C -0.000 176.882 176.870 0.021 0.000 1.218 43 L CA 0.527 55.275 54.840 -0.152 0.000 1.059 43 L CB -0.730 41.239 42.059 -0.149 0.000 1.468 43 L HN 0.232 nan 8.230 nan 0.000 0.614 44 H N 0.192 119.210 119.070 -0.086 0.000 3.038 44 H HA 0.303 4.859 4.556 -0.001 0.000 0.362 44 H C -0.597 174.806 175.328 0.124 0.000 1.167 44 H CA -0.262 55.736 56.048 -0.083 0.000 1.197 44 H CB 2.224 31.847 29.762 -0.233 0.000 1.840 44 H HN -0.058 nan 8.280 nan 0.000 0.540 45 D N 2.624 122.856 120.400 -0.280 0.000 2.218 45 D HA 0.043 4.683 4.640 -0.001 0.000 0.204 45 D C 1.385 177.700 176.300 0.024 0.000 0.976 45 D CA 1.711 55.667 54.000 -0.073 0.000 0.853 45 D CB 0.201 40.872 40.800 -0.214 0.000 0.939 45 D HN 0.888 nan 8.370 nan 0.000 0.481 46 G N 0.727 109.550 108.800 0.038 0.000 2.545 46 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.216 46 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.216 46 G C -0.152 174.530 174.900 -0.363 0.000 1.314 46 G CA -0.306 44.422 45.100 -0.620 0.000 0.906 46 G HN 0.278 nan 8.290 nan 0.000 0.563 47 N N 1.982 120.406 118.700 -0.459 0.000 2.315 47 N HA 0.398 5.138 4.740 -0.001 0.000 0.270 47 N C 1.646 177.052 175.510 -0.173 0.000 1.329 47 N CA 2.332 55.210 53.050 -0.286 0.000 0.860 47 N CB -0.099 38.225 38.487 -0.273 0.000 1.095 47 N HN 2.297 nan 8.380 nan 0.000 0.487 48 G N 1.535 110.262 108.800 -0.121 0.000 2.184 48 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.264 48 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.264 48 G C 0.563 175.417 174.900 -0.077 0.000 0.975 48 G CA 0.575 45.626 45.100 -0.082 0.000 0.642 48 G HN 0.917 nan 8.290 nan 0.000 0.536 49 G N -0.919 107.818 108.800 -0.106 0.000 2.702 49 G HA2 0.764 4.724 3.960 -0.001 0.000 0.254 49 G HA3 0.764 4.724 3.960 -0.001 0.000 0.254 49 G C -0.020 174.719 174.900 -0.269 0.000 1.380 49 G CA 0.341 45.338 45.100 -0.171 0.000 1.042 49 G HN 1.095 nan 8.290 nan 0.000 0.557 50 Q N -1.814 117.737 119.800 -0.416 0.000 2.892 50 Q HA 0.596 4.935 4.340 -0.001 0.000 0.307 50 Q C -1.333 174.290 176.000 -0.630 0.000 1.039 50 Q CA -0.904 54.666 55.803 -0.388 0.000 0.792 50 Q CB 1.366 30.071 28.738 -0.056 0.000 1.504 50 Q HN 0.317 nan 8.270 nan 0.000 0.487 51 F N 1.061 120.900 119.950 -0.184 0.000 2.450 51 F HA 0.444 4.971 4.527 -0.001 0.000 0.339 51 F C 0.880 176.678 175.800 -0.003 0.000 1.146 51 F CA 0.089 58.057 58.000 -0.054 0.000 1.267 51 F CB 0.786 39.827 39.000 0.069 0.000 1.178 51 F HN 0.712 nan 8.300 nan 0.000 0.585 52 A N 3.692 126.644 122.820 0.220 0.000 2.466 52 A HA 0.371 4.691 4.320 -0.001 0.000 0.238 52 A C 0.243 178.019 177.584 0.320 0.000 1.074 52 A CA -0.304 51.897 52.037 0.273 0.000 0.774 52 A CB 0.216 19.316 19.000 0.167 0.000 1.015 52 A HN 0.827 nan 8.150 nan 0.000 0.498 53 R N 0.979 121.686 120.500 0.345 0.000 2.604 53 R HA 0.348 4.688 4.340 -0.001 0.000 0.287 53 R C -0.414 176.077 176.300 0.320 0.000 0.970 53 R CA -0.860 55.407 56.100 0.279 0.000 0.946 53 R CB 0.758 31.185 30.300 0.212 0.000 1.127 53 R HN 0.842 nan 8.270 nan 0.000 0.473 54 N N 1.241 120.098 118.700 0.263 0.000 2.727 54 N HA -0.256 4.484 4.740 -0.001 0.000 0.249 54 N C -0.788 174.928 175.510 0.343 0.000 1.048 54 N CA 0.809 54.010 53.050 0.252 0.000 0.714 54 N CB -1.220 37.374 38.487 0.179 0.000 0.959 54 N HN 0.518 nan 8.380 nan 0.000 0.544 55 F N 0.533 120.629 119.950 0.243 0.000 2.541 55 F HA 0.251 4.777 4.527 -0.001 0.000 0.378 55 F C 0.403 176.363 175.800 0.266 0.000 1.068 55 F CA -0.110 58.054 58.000 0.273 0.000 1.199 55 F CB 0.556 39.666 39.000 0.184 0.000 1.091 55 F HN -0.104 nan 8.300 nan 0.000 0.555 56 V N 7.951 127.954 119.914 0.148 0.000 2.789 56 V HA 0.367 4.486 4.120 -0.001 0.000 0.311 56 V C -1.090 175.147 176.094 0.238 0.000 1.073 56 V CA -1.011 61.453 62.300 0.273 0.000 0.921 56 V CB 1.979 33.934 31.823 0.220 0.000 1.009 56 V HN 0.640 nan 8.190 nan 0.000 0.426 57 F N 3.558 123.655 119.950 0.245 0.000 2.482 57 F HA 0.795 5.322 4.527 -0.001 0.000 0.331 57 F C 0.129 176.106 175.800 0.295 0.000 1.115 57 F CA -0.549 57.579 58.000 0.213 0.000 0.955 57 F CB 1.480 40.650 39.000 0.283 0.000 1.136 57 F HN 0.541 nan 8.300 nan 0.000 0.452 58 A N 7.730 130.287 122.820 -0.439 0.000 2.508 58 A HA 0.573 4.892 4.320 -0.001 0.000 0.336 58 A C -2.860 174.389 177.584 -0.559 0.000 1.360 58 A CA -1.822 50.072 52.037 -0.238 0.000 0.841 58 A CB -0.154 18.936 19.000 0.150 0.000 1.136 58 A HN 0.447 nan 8.150 nan 0.000 0.489 59 P HA 0.255 nan 4.420 nan 0.000 0.268 59 P C 0.734 178.034 177.300 -0.000 0.000 1.204 59 P CA 1.384 64.288 63.100 -0.326 0.000 0.768 59 P CB 0.956 32.605 31.700 -0.084 0.000 0.842 60 A N 2.062 124.921 122.820 0.066 0.000 2.826 60 A HA -0.279 4.041 4.320 -0.001 0.000 0.274 60 A C 0.288 177.976 177.584 0.174 0.000 1.443 60 A CA 0.362 52.494 52.037 0.157 0.000 0.833 60 A CB -2.861 16.248 19.000 0.182 0.000 1.023 60 A HN 0.568 nan 8.150 nan 0.000 0.600 61 Y N 0.600 120.896 120.300 -0.007 0.000 2.904 61 Y HA 0.298 4.848 4.550 -0.001 0.000 0.336 61 Y C 0.587 176.577 175.900 0.149 0.000 1.263 61 Y CA 1.653 59.727 58.100 -0.044 0.000 1.547 61 Y CB 0.401 38.633 38.460 -0.380 0.000 1.272 61 Y HN 0.483 nan 8.280 nan 0.000 0.596 62 D N 5.251 125.539 120.400 -0.188 0.000 2.318 62 D HA 0.078 4.718 4.640 -0.001 0.000 0.233 62 D C -1.354 174.933 176.300 -0.022 0.000 1.348 62 D CA -0.544 53.484 54.000 0.046 0.000 0.983 62 D CB -0.473 40.393 40.800 0.109 0.000 1.416 62 D HN 0.578 nan 8.370 nan 0.000 0.558 63 Y N 1.404 121.640 120.300 -0.108 0.000 3.108 63 Y HA -0.076 4.474 4.550 -0.001 0.000 0.208 63 Y C 0.950 176.674 175.900 -0.293 0.000 1.245 63 Y CA 1.722 59.770 58.100 -0.088 0.000 1.171 63 Y CB -1.064 37.390 38.460 -0.009 0.000 1.331 63 Y HN 0.791 nan 8.280 nan 0.000 0.534 64 G N -0.709 107.608 108.800 -0.805 0.000 2.392 64 G HA2 0.164 4.124 3.960 -0.001 0.000 0.677 64 G HA3 0.164 4.124 3.960 -0.001 0.000 0.677 64 G C -0.456 173.912 174.900 -0.887 0.000 1.334 64 G CA -0.699 43.987 45.100 -0.689 0.000 0.961 64 G HN 0.624 nan 8.290 nan 0.000 0.616 65 E N -0.326 119.673 120.200 -0.334 0.000 2.436 65 E HA 0.451 4.800 4.350 -0.001 0.000 0.262 65 E C 0.992 177.523 176.600 -0.115 0.000 1.063 65 E CA 0.249 56.582 56.400 -0.112 0.000 0.944 65 E CB 0.792 30.506 29.700 0.022 0.000 0.950 65 E HN 1.145 nan 8.360 nan 0.000 0.444 66 S N 1.143 116.823 115.700 -0.033 0.000 2.666 66 S HA 0.002 4.471 4.470 -0.001 0.000 0.279 66 S C 1.175 175.747 174.600 -0.046 0.000 1.149 66 S CA -0.182 57.996 58.200 -0.038 0.000 1.020 66 S CB 1.088 64.293 63.200 0.009 0.000 1.127 66 S HN 0.778 nan 8.310 nan 0.000 0.537 67 E N 0.562 120.681 120.200 -0.136 0.000 2.267 67 E HA -0.245 4.105 4.350 -0.001 0.000 0.197 67 E C 1.109 177.644 176.600 -0.108 0.000 0.998 67 E CA 1.386 57.691 56.400 -0.159 0.000 0.830 67 E CB -0.793 28.767 29.700 -0.234 0.000 0.751 67 E HN 0.799 nan 8.360 nan 0.000 0.491 68 H N 1.036 120.184 119.070 0.130 0.000 2.547 68 H HA 0.187 4.742 4.556 -0.001 0.000 0.272 68 H C 1.515 177.054 175.328 0.352 0.000 0.989 68 H CA 0.842 57.037 56.048 0.246 0.000 1.214 68 H CB 0.026 29.920 29.762 0.220 0.000 1.389 68 H HN 0.399 nan 8.280 nan 0.000 0.577 69 G N 0.423 109.386 108.800 0.272 0.000 2.562 69 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.250 69 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.250 69 G C -0.614 174.431 174.900 0.241 0.000 1.269 69 G CA -0.023 45.174 45.100 0.162 0.000 0.919 69 G HN 0.407 nan 8.290 nan 0.000 0.574 70 V N 0.051 120.014 119.914 0.082 0.000 2.656 70 V HA 0.786 4.906 4.120 -0.001 0.000 0.307 70 V C -1.382 174.734 176.094 0.036 0.000 1.051 70 V CA -0.757 61.639 62.300 0.160 0.000 0.893 70 V CB 1.673 33.533 31.823 0.061 0.000 0.999 70 V HN 0.893 nan 8.190 nan 0.000 0.426 71 W N 4.785 126.194 121.300 0.181 0.000 2.538 71 W HA 0.787 5.446 4.660 -0.001 0.000 0.322 71 W C 0.220 176.890 176.519 0.252 0.000 1.028 71 W CA -0.395 57.082 57.345 0.220 0.000 1.228 71 W CB 1.803 31.440 29.460 0.295 0.000 1.356 71 W HN 0.775 nan 8.180 nan 0.000 0.452 72 A N 2.450 125.465 122.820 0.325 0.000 2.354 72 A HA 0.769 5.088 4.320 -0.001 0.000 0.269 72 A C 0.222 178.001 177.584 0.325 0.000 1.109 72 A CA -0.443 51.772 52.037 0.298 0.000 0.800 72 A CB 0.265 19.369 19.000 0.173 0.000 1.045 72 A HN 0.789 nan 8.150 nan 0.000 0.489 73 A N 1.275 124.302 122.820 0.344 0.000 2.425 73 A HA 0.440 4.760 4.320 -0.001 0.000 0.249 73 A C 0.686 178.334 177.584 0.107 0.000 1.084 73 A CA -0.031 52.127 52.037 0.201 0.000 0.781 73 A CB 0.095 19.149 19.000 0.090 0.000 1.019 73 A HN 0.925 nan 8.150 nan 0.000 0.490 74 E N 0.602 120.832 120.200 0.050 0.000 2.206 74 E HA 0.050 4.399 4.350 -0.001 0.000 0.195 74 E C -0.504 176.065 176.600 -0.052 0.000 0.935 74 E CA 0.501 56.907 56.400 0.009 0.000 0.875 74 E CB 0.337 30.047 29.700 0.017 0.000 0.841 74 E HN 0.797 nan 8.360 nan 0.000 0.477 75 E N 0.956 121.107 120.200 -0.081 0.000 2.244 75 E HA 0.317 4.666 4.350 -0.001 0.000 0.260 75 E C -1.260 175.249 176.600 -0.151 0.000 0.884 75 E CA -0.099 56.223 56.400 -0.130 0.000 0.777 75 E CB 1.888 31.512 29.700 -0.126 0.000 1.197 75 E HN -0.013 nan 8.360 nan 0.000 0.416 76 L N 2.877 123.986 121.223 -0.190 0.000 2.290 76 L HA 0.472 4.811 4.340 -0.001 0.000 0.284 76 L C -0.584 176.302 176.870 0.027 0.000 1.078 76 L CA -0.959 53.804 54.840 -0.127 0.000 0.815 76 L CB 0.794 42.831 42.059 -0.036 0.000 1.162 76 L HN 0.278 nan 8.230 nan 0.000 0.435 77 V N 2.211 122.176 119.914 0.085 0.000 2.305 77 V HA 0.197 4.317 4.120 -0.001 0.000 0.275 77 V C 0.324 176.544 176.094 0.210 0.000 1.020 77 V CA -0.416 61.996 62.300 0.187 0.000 0.811 77 V CB 1.196 33.130 31.823 0.185 0.000 1.031 77 V HN 0.803 nan 8.190 nan 0.000 0.439 78 T N 3.196 117.882 114.554 0.221 0.000 2.913 78 T HA 0.402 4.751 4.350 -0.001 0.000 0.287 78 T C 0.684 175.424 174.700 0.066 0.000 1.008 78 T CA -0.039 62.118 62.100 0.095 0.000 1.067 78 T CB 1.123 69.988 68.868 -0.006 0.000 0.996 78 T HN 0.903 nan 8.240 nan 0.000 0.513 79 S N 3.111 118.809 115.700 -0.004 0.000 2.573 79 S HA 0.357 4.827 4.470 -0.001 0.000 0.277 79 S C 1.673 176.223 174.600 -0.083 0.000 1.346 79 S CA -0.206 57.967 58.200 -0.046 0.000 1.034 79 S CB 0.629 63.661 63.200 -0.280 0.000 0.879 79 S HN 0.944 nan 8.310 nan 0.000 0.528 80 A N 2.076 124.833 122.820 -0.106 0.000 1.898 80 A HA -0.022 4.298 4.320 -0.001 0.000 0.216 80 A C 1.997 179.476 177.584 -0.175 0.000 1.181 80 A CA 1.569 53.521 52.037 -0.142 0.000 0.620 80 A CB -1.004 17.916 19.000 -0.133 0.000 0.819 80 A HN 0.910 nan 8.150 nan 0.000 0.442 81 E N -0.949 119.142 120.200 -0.181 0.000 2.107 81 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 81 E C 1.730 178.243 176.600 -0.144 0.000 0.982 81 E CA 0.887 57.194 56.400 -0.155 0.000 0.809 81 E CB -0.294 29.321 29.700 -0.142 0.000 0.756 81 E HN 0.814 nan 8.360 nan 0.000 0.459 82 W N 1.439 122.586 121.300 -0.256 0.000 2.354 82 W HA -0.164 4.496 4.660 -0.001 0.000 0.315 82 W C 2.116 178.450 176.519 -0.309 0.000 1.206 82 W CA 1.817 58.987 57.345 -0.292 0.000 1.290 82 W CB -0.325 28.947 29.460 -0.315 0.000 1.152 82 W HN 0.162 nan 8.180 nan 0.000 0.489 83 A N 1.014 123.566 122.820 -0.446 0.000 1.940 83 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 83 A C 1.820 179.096 177.584 -0.512 0.000 1.176 83 A CA 1.858 53.449 52.037 -0.743 0.000 0.631 83 A CB -1.078 17.435 19.000 -0.811 0.000 0.814 83 A HN 0.481 nan 8.150 nan 0.000 0.446 84 N N -1.307 117.167 118.700 -0.377 0.000 2.395 84 N HA 0.022 4.762 4.740 -0.001 0.000 0.175 84 N C 1.182 176.523 175.510 -0.282 0.000 1.029 84 N CA 0.822 53.712 53.050 -0.268 0.000 0.897 84 N CB 0.146 38.517 38.487 -0.193 0.000 0.991 84 N HN 0.514 nan 8.380 nan 0.000 0.441 85 R N -0.975 119.308 120.500 -0.361 0.000 2.539 85 R HA 0.178 4.517 4.340 -0.001 0.000 0.342 85 R C 0.507 176.518 176.300 -0.481 0.000 0.941 85 R CA 0.292 56.197 56.100 -0.326 0.000 1.146 85 R CB 1.113 31.290 30.300 -0.205 0.000 1.541 85 R HN 0.023 nan 8.270 nan 0.000 0.525 86 G N 2.550 110.840 108.800 -0.851 0.000 2.249 86 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.273 86 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.273 86 G C -0.488 173.939 174.900 -0.788 0.000 1.036 86 G CA 0.579 44.839 45.100 -1.400 0.000 0.824 86 G HN 0.347 nan 8.290 nan 0.000 0.504 87 D N -0.642 119.553 120.400 -0.342 0.000 2.344 87 D HA 0.319 4.959 4.640 -0.001 0.000 0.253 87 D C 1.289 177.661 176.300 0.121 0.000 1.255 87 D CA -0.729 53.246 54.000 -0.042 0.000 0.894 87 D CB -0.173 40.664 40.800 0.062 0.000 1.067 87 D HN 0.158 nan 8.370 nan 0.000 0.492 88 F N 1.865 121.923 119.950 0.180 0.000 2.451 88 F HA -0.068 4.459 4.527 -0.001 0.000 0.299 88 F C 2.160 178.017 175.800 0.096 0.000 1.101 88 F CA 0.584 58.665 58.000 0.135 0.000 1.436 88 F CB 0.095 39.004 39.000 -0.151 0.000 1.074 88 F HN 0.458 nan 8.300 nan 0.000 0.553 89 E N -0.914 119.398 120.200 0.187 0.000 2.333 89 E HA -0.167 4.182 4.350 -0.001 0.000 0.198 89 E C 0.479 176.896 176.600 -0.305 0.000 1.007 89 E CA 0.847 57.230 56.400 -0.028 0.000 0.845 89 E CB -0.137 29.498 29.700 -0.109 0.000 0.766 89 E HN 0.540 nan 8.360 nan 0.000 0.507 90 H N -0.340 118.780 119.070 0.083 0.000 2.562 90 H HA 0.086 4.642 4.556 -0.001 0.000 0.249 90 H C -0.478 174.527 175.328 -0.537 0.000 1.195 90 H CA -0.187 55.686 56.048 -0.291 0.000 0.938 90 H CB 0.192 29.790 29.762 -0.273 0.000 1.891 90 H HN -0.015 nan 8.280 nan 0.000 0.595 91 D N 1.748 122.045 120.400 -0.172 0.000 2.801 91 D HA 0.028 4.668 4.640 -0.001 0.000 0.232 91 D C -0.236 175.886 176.300 -0.297 0.000 1.128 91 D CA -0.180 53.599 54.000 -0.367 0.000 1.003 91 D CB -0.791 39.853 40.800 -0.259 0.000 1.110 91 D HN 0.391 nan 8.370 nan 0.000 0.477 92 Y N -1.149 119.062 120.300 -0.149 0.000 2.605 92 Y HA 0.853 5.403 4.550 -0.001 0.000 0.343 92 Y C -0.677 175.051 175.900 -0.287 0.000 1.036 92 Y CA -1.575 56.400 58.100 -0.209 0.000 1.065 92 Y CB 1.134 39.539 38.460 -0.093 0.000 1.288 92 Y HN 0.041 nan 8.280 nan 0.000 0.481 93 A N 1.078 123.738 122.820 -0.267 0.000 2.540 93 A HA 0.791 5.111 4.320 -0.001 0.000 0.291 93 A C -2.418 174.747 177.584 -0.698 0.000 1.083 93 A CA -0.944 50.914 52.037 -0.298 0.000 0.650 93 A CB 0.921 19.803 19.000 -0.197 0.000 1.292 93 A HN 0.661 nan 8.150 nan 0.000 0.435 94 F N -0.438 119.518 119.950 0.010 0.000 2.565 94 F HA 0.739 5.266 4.527 -0.001 0.000 0.313 94 F C 0.481 176.201 175.800 -0.133 0.000 1.091 94 F CA -0.177 57.803 58.000 -0.032 0.000 0.915 94 F CB 2.589 41.596 39.000 0.011 0.000 1.208 94 F HN 0.887 nan 8.300 nan 0.000 0.453 95 A N 2.001 124.793 122.820 -0.047 0.000 2.331 95 A HA 0.788 5.108 4.320 -0.001 0.000 0.320 95 A C -1.324 176.207 177.584 -0.087 0.000 1.138 95 A CA -0.725 51.186 52.037 -0.210 0.000 0.790 95 A CB 1.044 19.698 19.000 -0.577 0.000 1.206 95 A HN 0.537 nan 8.150 nan 0.000 0.470 96 V N 4.362 124.227 119.914 -0.082 0.000 2.364 96 V HA 0.304 4.423 4.120 -0.001 0.000 0.272 96 V C 0.126 176.223 176.094 0.005 0.000 1.036 96 V CA -0.130 62.141 62.300 -0.049 0.000 0.880 96 V CB 0.633 32.407 31.823 -0.082 0.000 0.991 96 V HN 0.764 nan 8.190 nan 0.000 0.460 97 L N 3.977 125.237 121.223 0.062 0.000 2.416 97 L HA 0.508 4.848 4.340 -0.001 0.000 0.262 97 L C 0.900 177.899 176.870 0.216 0.000 1.093 97 L CA -0.742 54.211 54.840 0.187 0.000 0.801 97 L CB 0.961 43.188 42.059 0.280 0.000 1.191 97 L HN 0.778 nan 8.230 nan 0.000 0.459 98 E N -0.034 120.336 120.200 0.282 0.000 2.442 98 E HA 0.091 4.440 4.350 -0.001 0.000 0.260 98 E C -0.949 175.859 176.600 0.346 0.000 1.148 98 E CA -0.403 56.140 56.400 0.237 0.000 0.976 98 E CB 0.373 30.175 29.700 0.169 0.000 0.967 98 E HN 0.424 nan 8.360 nan 0.000 0.454 99 T N 1.795 116.484 114.554 0.224 0.000 2.824 99 T HA 0.280 4.629 4.350 -0.001 0.000 0.280 99 T C -0.501 174.275 174.700 0.125 0.000 0.995 99 T CA -0.820 61.428 62.100 0.247 0.000 1.009 99 T CB 0.941 69.900 68.868 0.151 0.000 0.955 99 T HN 0.315 nan 8.240 nan 0.000 0.452 100 K N 1.862 122.322 120.400 0.100 0.000 2.334 100 K HA 0.480 4.800 4.320 -0.001 0.000 0.265 100 K C 0.868 177.477 176.600 0.015 0.000 1.039 100 K CA -0.520 55.733 56.287 -0.055 0.000 0.920 100 K CB 1.289 33.616 32.500 -0.287 0.000 1.160 100 K HN 0.919 nan 8.250 nan 0.000 0.451 101 G N 2.207 111.012 108.800 0.009 0.000 2.356 101 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.296 101 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.296 101 G C 0.796 175.723 174.900 0.045 0.000 1.022 101 G CA 0.659 45.771 45.100 0.020 0.000 0.961 101 G HN 1.042 nan 8.290 nan 0.000 0.510 102 G N -2.419 106.416 108.800 0.059 0.000 2.199 102 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.254 102 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.254 102 G C 0.418 175.379 174.900 0.101 0.000 0.982 102 G CA 0.794 45.935 45.100 0.068 0.000 0.632 102 G HN 1.733 nan 8.290 nan 0.000 0.529 103 T N 2.397 117.038 114.554 0.146 0.000 2.744 103 T HA 0.565 4.915 4.350 -0.001 0.000 0.291 103 T C 0.678 175.581 174.700 0.339 0.000 0.957 103 T CA 0.393 62.623 62.100 0.216 0.000 1.002 103 T CB 1.536 70.557 68.868 0.255 0.000 0.919 103 T HN 0.787 nan 8.240 nan 0.000 0.468 104 T N -0.059 114.626 114.554 0.218 0.000 2.874 104 T HA 0.302 4.651 4.350 -0.001 0.000 0.281 104 T C 1.516 176.168 174.700 -0.081 0.000 0.994 104 T CA -0.815 61.376 62.100 0.151 0.000 1.015 104 T CB 1.266 70.163 68.868 0.048 0.000 1.028 104 T HN 0.220 nan 8.240 nan 0.000 0.523 105 V N 1.031 120.663 119.914 -0.471 0.000 2.407 105 V HA -0.152 3.967 4.120 -0.001 0.000 0.248 105 V C 2.787 178.625 176.094 -0.427 0.000 1.055 105 V CA 2.312 64.019 62.300 -0.988 0.000 1.049 105 V CB -0.771 30.404 31.823 -1.080 0.000 0.662 105 V HN 1.041 nan 8.190 nan 0.000 0.455 106 Q N -1.459 118.207 119.800 -0.224 0.000 2.119 106 Q HA -0.207 4.132 4.340 -0.001 0.000 0.201 106 Q C 2.307 178.260 176.000 -0.078 0.000 0.972 106 Q CA 1.432 57.162 55.803 -0.122 0.000 0.847 106 Q CB -0.024 28.672 28.738 -0.070 0.000 0.903 106 Q HN 0.603 nan 8.270 nan 0.000 0.433 107 Q N 0.101 119.873 119.800 -0.047 0.000 2.079 107 Q HA -0.202 4.137 4.340 -0.001 0.000 0.200 107 Q C 1.951 177.967 176.000 0.027 0.000 0.974 107 Q CA 1.489 57.296 55.803 0.006 0.000 0.840 107 Q CB -0.136 28.627 28.738 0.042 0.000 0.898 107 Q HN 0.371 nan 8.270 nan 0.000 0.430 108 Q N 0.457 120.273 119.800 0.027 0.000 2.030 108 Q HA -0.108 4.231 4.340 -0.001 0.000 0.204 108 Q C 1.945 177.945 176.000 -0.000 0.000 0.986 108 Q CA 1.797 57.663 55.803 0.106 0.000 0.843 108 Q CB -0.225 28.640 28.738 0.211 0.000 0.904 108 Q HN 0.171 nan 8.270 nan 0.000 0.420 109 V N -0.825 118.975 119.914 -0.191 0.000 2.719 109 V HA 0.115 4.235 4.120 -0.001 0.000 0.252 109 V C 1.612 177.650 176.094 -0.093 0.000 1.065 109 V CA 1.235 63.334 62.300 -0.334 0.000 1.086 109 V CB -0.431 31.173 31.823 -0.364 0.000 0.700 109 V HN 0.688 nan 8.190 nan 0.000 0.467 110 G N -0.146 108.628 108.800 -0.043 0.000 2.176 110 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.253 110 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.253 110 G C 0.330 175.228 174.900 -0.004 0.000 0.979 110 G CA 0.550 45.650 45.100 -0.000 0.000 0.641 110 G HN 0.751 nan 8.290 nan 0.000 0.530 111 T N -1.511 113.034 114.554 -0.015 0.000 2.749 111 T HA 0.874 5.223 4.350 -0.001 0.000 0.310 111 T C -1.145 173.540 174.700 -0.026 0.000 1.496 111 T CA 0.914 63.004 62.100 -0.017 0.000 1.006 111 T CB 1.276 70.145 68.868 0.002 0.000 1.457 111 T HN 2.013 nan 8.240 nan 0.000 0.497 112 A N 1.073 123.846 122.820 -0.077 0.000 2.608 112 A HA 0.729 5.049 4.320 -0.001 0.000 0.292 112 A C -0.735 176.720 177.584 -0.214 0.000 1.066 112 A CA -0.643 51.337 52.037 -0.096 0.000 0.676 112 A CB 1.366 20.348 19.000 -0.031 0.000 1.277 112 A HN 0.765 nan 8.150 nan 0.000 0.413 113 S N 2.301 117.864 115.700 -0.228 0.000 2.565 113 S HA 0.589 5.059 4.470 -0.001 0.000 0.276 113 S C -2.329 172.232 174.600 -0.064 0.000 1.326 113 S CA -0.666 57.418 58.200 -0.193 0.000 1.045 113 S CB 0.492 63.703 63.200 0.018 0.000 0.918 113 S HN 0.571 nan 8.310 nan 0.000 0.505 114 P HA 0.359 nan 4.420 nan 0.000 0.272 114 P C -0.654 176.608 177.300 -0.063 0.000 1.240 114 P CA -0.417 62.651 63.100 -0.052 0.000 0.791 114 P CB 0.522 32.192 31.700 -0.051 0.000 0.978 115 I N -0.274 120.198 120.570 -0.164 0.000 2.582 115 I HA 0.686 4.855 4.170 -0.001 0.000 0.292 115 I C -1.402 174.417 176.117 -0.497 0.000 1.066 115 I CA -0.976 60.128 61.300 -0.326 0.000 1.053 115 I CB 1.802 39.532 38.000 -0.450 0.000 1.241 115 I HN 0.387 nan 8.210 nan 0.000 0.421 116 A N 6.307 128.762 122.820 -0.609 0.000 2.401 116 A HA 0.882 5.202 4.320 -0.001 0.000 0.310 116 A C -1.723 175.400 177.584 -0.769 0.000 1.075 116 A CA -0.346 51.389 52.037 -0.503 0.000 0.746 116 A CB 1.053 19.943 19.000 -0.183 0.000 1.277 116 A HN 0.582 nan 8.150 nan 0.000 0.425 117 F N 0.186 120.139 119.950 0.005 0.000 2.620 117 F HA 0.497 5.023 4.527 -0.001 0.000 0.320 117 F C 0.762 176.560 175.800 -0.003 0.000 1.069 117 F CA -0.837 57.150 58.000 -0.022 0.000 0.953 117 F CB 1.323 40.287 39.000 -0.060 0.000 1.322 117 F HN 0.591 nan 8.300 nan 0.000 0.479 118 N N 1.154 119.961 118.700 0.179 0.000 2.727 118 N HA -0.167 4.572 4.740 -0.001 0.000 0.249 118 N C -0.776 174.866 175.510 0.220 0.000 1.048 118 N CA 0.436 53.632 53.050 0.244 0.000 0.714 118 N CB -0.647 37.977 38.487 0.230 0.000 0.959 118 N HN 0.517 nan 8.380 nan 0.000 0.544 119 Q N -0.306 119.597 119.800 0.172 0.000 2.193 119 Q HA 0.517 4.857 4.340 -0.001 0.000 0.246 119 Q C -1.890 174.271 176.000 0.268 0.000 0.959 119 Q CA -1.405 54.497 55.803 0.164 0.000 0.904 119 Q CB 0.334 29.125 28.738 0.088 0.000 1.238 119 Q HN 0.093 nan 8.270 nan 0.000 0.469 120 P HA 0.071 nan 4.420 nan 0.000 0.268 120 P C -0.371 177.086 177.300 0.263 0.000 1.208 120 P CA 0.139 63.356 63.100 0.195 0.000 0.777 120 P CB 0.576 32.346 31.700 0.118 0.000 0.875 121 R N 0.938 121.581 120.500 0.237 0.000 2.615 121 R HA 0.423 4.762 4.340 -0.001 0.000 0.270 121 R C 1.099 177.513 176.300 0.191 0.000 1.081 121 R CA 0.398 56.643 56.100 0.243 0.000 1.154 121 R CB -0.157 30.230 30.300 0.146 0.000 1.063 121 R HN 0.824 nan 8.270 nan 0.000 0.519 122 G N 0.767 109.699 108.800 0.220 0.000 2.147 122 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 122 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 122 G C 0.029 175.008 174.900 0.131 0.000 1.005 122 G CA -0.173 45.028 45.100 0.168 0.000 0.713 122 G HN 0.435 nan 8.290 nan 0.000 0.515 123 Q N -1.304 118.567 119.800 0.118 0.000 2.318 123 Q HA 0.423 4.763 4.340 -0.001 0.000 0.222 123 Q C -0.038 175.883 176.000 -0.133 0.000 1.003 123 Q CA -0.613 55.152 55.803 -0.064 0.000 0.936 123 Q CB 0.906 29.491 28.738 -0.256 0.000 1.204 123 Q HN 0.418 nan 8.270 nan 0.000 0.524 124 Y N 0.571 120.701 120.300 -0.284 0.000 2.304 124 Y HA 0.235 4.785 4.550 -0.001 0.000 0.328 124 Y C -1.220 174.440 175.900 -0.399 0.000 1.123 124 Y CA -0.086 57.884 58.100 -0.217 0.000 1.218 124 Y CB 0.443 38.832 38.460 -0.117 0.000 1.207 124 Y HN 0.396 nan 8.280 nan 0.000 0.495 125 Y N 1.915 121.852 120.300 -0.605 0.000 2.536 125 Y HA 0.510 5.060 4.550 -0.001 0.000 0.347 125 Y C -0.310 175.238 175.900 -0.585 0.000 1.000 125 Y CA -1.039 56.790 58.100 -0.452 0.000 1.051 125 Y CB 2.289 40.424 38.460 -0.541 0.000 1.259 125 Y HN 0.418 nan 8.280 nan 0.000 0.468 126 S N 1.657 117.324 115.700 -0.055 0.000 2.530 126 S HA 0.785 5.255 4.470 -0.001 0.000 0.322 126 S C -0.740 173.703 174.600 -0.262 0.000 1.085 126 S CA -0.748 57.352 58.200 -0.166 0.000 1.096 126 S CB 0.925 64.347 63.200 0.370 0.000 0.988 126 S HN 0.690 nan 8.310 nan 0.000 0.466 127 A N 3.213 125.577 122.820 -0.761 0.000 2.337 127 A HA 0.866 5.186 4.320 -0.001 0.000 0.329 127 A C -1.456 175.683 177.584 -0.742 0.000 1.146 127 A CA -0.523 51.130 52.037 -0.639 0.000 0.800 127 A CB 0.643 19.089 19.000 -0.922 0.000 1.220 127 A HN 0.737 nan 8.150 nan 0.000 0.472 128 Y N -0.022 120.169 120.300 -0.182 0.000 2.545 128 Y HA 0.722 5.272 4.550 -0.001 0.000 0.348 128 Y C 0.729 176.560 175.900 -0.114 0.000 1.002 128 Y CA 0.169 58.194 58.100 -0.126 0.000 1.039 128 Y CB 2.873 41.333 38.460 -0.001 0.000 1.271 128 Y HN 1.140 nan 8.280 nan 0.000 0.467 129 G N -0.138 108.643 108.800 -0.032 0.000 2.430 129 G HA2 0.343 4.302 3.960 -0.001 0.000 0.300 129 G HA3 0.343 4.302 3.960 -0.001 0.000 0.300 129 G C -2.470 172.294 174.900 -0.227 0.000 1.330 129 G CA -0.851 44.224 45.100 -0.043 0.000 0.813 129 G HN 0.349 nan 8.290 nan 0.000 0.487 130 Y N 1.962 122.224 120.300 -0.064 0.000 2.902 130 Y HA 0.375 4.924 4.550 -0.001 0.000 0.353 130 Y C -1.872 173.950 175.900 -0.131 0.000 1.116 130 Y CA -1.916 56.132 58.100 -0.086 0.000 1.222 130 Y CB 1.284 39.657 38.460 -0.145 0.000 1.302 130 Y HN 0.193 nan 8.280 nan 0.000 0.590 131 P HA 0.069 nan 4.420 nan 0.000 0.268 131 P C 0.175 177.471 177.300 -0.007 0.000 1.205 131 P CA 0.358 63.346 63.100 -0.186 0.000 0.771 131 P CB 1.977 33.277 31.700 -0.666 0.000 0.858 132 A N 2.179 125.026 122.820 0.045 0.000 2.456 132 A HA 0.520 4.839 4.320 -0.001 0.000 0.237 132 A C 0.914 178.554 177.584 0.093 0.000 1.217 132 A CA 0.247 52.324 52.037 0.066 0.000 0.962 132 A CB 0.052 19.055 19.000 0.006 0.000 1.079 132 A HN 0.619 nan 8.150 nan 0.000 0.536 133 A N 0.299 123.190 122.820 0.118 0.000 2.303 133 A HA 0.721 5.041 4.320 -0.001 0.000 0.317 133 A C 0.699 178.354 177.584 0.118 0.000 1.149 133 A CA 0.031 52.128 52.037 0.101 0.000 0.822 133 A CB 0.191 19.242 19.000 0.085 0.000 1.131 133 A HN 1.471 nan 8.150 nan 0.000 0.493 134 A N 2.596 125.442 122.820 0.043 0.000 2.603 134 A HA 0.380 4.700 4.320 -0.001 0.000 0.235 134 A C -1.397 176.127 177.584 -0.100 0.000 1.035 134 A CA -0.024 51.992 52.037 -0.034 0.000 0.755 134 A CB -0.393 18.587 19.000 -0.033 0.000 0.954 134 A HN 0.632 nan 8.150 nan 0.000 0.511 135 P HA 0.294 nan 4.420 nan 0.000 0.243 135 P C -0.801 176.135 177.300 -0.606 0.000 1.672 135 P CA 0.124 62.964 63.100 -0.433 0.000 1.000 135 P CB -0.266 31.131 31.700 -0.507 0.000 1.562 136 F N 1.405 121.312 119.950 -0.072 0.000 2.541 136 F HA 0.359 4.886 4.527 -0.001 0.000 0.331 136 F C 1.486 177.280 175.800 -0.011 0.000 1.057 136 F CA -0.858 57.096 58.000 -0.077 0.000 0.975 136 F CB 0.949 39.852 39.000 -0.162 0.000 1.246 136 F HN -0.186 nan 8.300 nan 0.000 0.484 137 N N -0.718 118.115 118.700 0.222 0.000 2.159 137 N HA 0.240 4.979 4.740 -0.001 0.000 0.217 137 N C 1.007 176.570 175.510 0.089 0.000 1.223 137 N CA 0.297 53.424 53.050 0.128 0.000 0.896 137 N CB 0.903 39.465 38.487 0.124 0.000 1.064 137 N HN 0.854 nan 8.380 nan 0.000 0.518 138 G N 0.260 109.126 108.800 0.110 0.000 2.205 138 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.261 138 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.261 138 G C 0.823 175.776 174.900 0.089 0.000 0.980 138 G CA 0.571 45.707 45.100 0.060 0.000 0.632 138 G HN 0.353 nan 8.290 nan 0.000 0.533 139 Q N 0.373 120.192 119.800 0.032 0.000 2.384 139 Q HA 0.230 4.569 4.340 -0.001 0.000 0.207 139 Q C 0.813 176.822 176.000 0.015 0.000 0.904 139 Q CA 0.704 56.451 55.803 -0.092 0.000 0.933 139 Q CB 0.625 28.804 28.738 -0.932 0.000 1.077 139 Q HN 0.799 nan 8.270 nan 0.000 0.522 140 E N 0.511 120.789 120.200 0.130 0.000 2.256 140 E HA 0.356 4.706 4.350 -0.001 0.000 0.267 140 E C -1.126 175.342 176.600 -0.219 0.000 0.892 140 E CA -0.984 55.445 56.400 0.049 0.000 0.775 140 E CB 2.211 31.948 29.700 0.061 0.000 1.207 140 E HN -0.093 nan 8.360 nan 0.000 0.420 141 L N 3.622 124.581 121.223 -0.440 0.000 2.313 141 L HA 0.181 4.521 4.340 -0.001 0.000 0.282 141 L C -0.728 175.845 176.870 -0.496 0.000 1.092 141 L CA 0.321 54.757 54.840 -0.673 0.000 0.831 141 L CB -0.047 41.753 42.059 -0.432 0.000 1.159 141 L HN 0.503 nan 8.230 nan 0.000 0.442 142 H N 2.493 121.385 119.070 -0.295 0.000 2.737 142 H HA 0.721 5.276 4.556 -0.001 0.000 0.358 142 H C -0.593 174.578 175.328 -0.262 0.000 1.187 142 H CA -0.414 55.499 56.048 -0.225 0.000 1.221 142 H CB 2.097 31.634 29.762 -0.377 0.000 1.799 142 H HN 0.692 nan 8.280 nan 0.000 0.568 143 S N 0.201 115.790 115.700 -0.185 0.000 2.595 143 S HA 0.660 5.130 4.470 -0.001 0.000 0.281 143 S C -0.858 173.427 174.600 -0.525 0.000 1.117 143 S CA -0.646 57.201 58.200 -0.589 0.000 0.873 143 S CB 1.413 64.176 63.200 -0.728 0.000 1.108 143 S HN 0.622 nan 8.310 nan 0.000 0.477 144 c N 0.931 119.025 118.600 -0.844 0.000 2.898 144 c HA 0.854 5.424 4.570 -0.001 0.000 0.304 144 c C -1.154 172.312 174.090 -1.041 0.000 1.237 144 c CA -0.550 55.376 56.329 -0.672 0.000 1.529 144 c CB 1.093 43.287 42.510 -0.527 0.000 2.021 144 c HN 1.096 nan 8.230 nan 0.000 0.474 145 H N -0.356 118.498 119.070 -0.359 0.000 2.865 145 H HA 0.744 5.299 4.556 -0.001 0.000 0.362 145 H C 0.127 175.201 175.328 -0.424 0.000 1.114 145 H CA 0.481 56.285 56.048 -0.406 0.000 1.208 145 H CB 1.911 31.570 29.762 -0.171 0.000 1.727 145 H HN 1.189 nan 8.280 nan 0.000 0.534 146 G N 0.377 108.801 108.800 -0.627 0.000 2.316 146 G HA2 0.316 4.276 3.960 -0.001 0.000 0.296 146 G HA3 0.316 4.276 3.960 -0.001 0.000 0.296 146 G C -1.269 173.385 174.900 -0.411 0.000 1.399 146 G CA -0.944 43.921 45.100 -0.391 0.000 0.833 146 G HN 0.513 nan 8.290 nan 0.000 0.565 147 T N 1.085 115.598 114.554 -0.069 0.000 2.817 147 T HA 0.617 4.967 4.350 -0.001 0.000 0.293 147 T C 0.794 175.503 174.700 0.014 0.000 0.964 147 T CA 0.642 62.764 62.100 0.037 0.000 1.085 147 T CB 1.249 70.191 68.868 0.123 0.000 0.921 147 T HN 1.271 nan 8.240 nan 0.000 0.502 148 A N 3.597 126.484 122.820 0.112 0.000 2.425 148 A HA 0.578 4.897 4.320 -0.001 0.000 0.249 148 A C 0.868 178.528 177.584 0.127 0.000 1.084 148 A CA -0.481 51.643 52.037 0.145 0.000 0.781 148 A CB -0.030 19.192 19.000 0.370 0.000 1.019 148 A HN 0.882 nan 8.150 nan 0.000 0.490 149 T N 0.231 114.847 114.554 0.102 0.000 2.907 149 T HA 0.479 4.829 4.350 -0.001 0.000 0.290 149 T C -0.182 174.623 174.700 0.176 0.000 1.066 149 T CA -0.974 61.199 62.100 0.122 0.000 1.012 149 T CB 0.719 69.644 68.868 0.095 0.000 1.184 149 T HN 0.634 nan 8.240 nan 0.000 0.522 150 N N 1.160 119.965 118.700 0.176 0.000 2.508 150 N HA 0.187 4.926 4.740 -0.001 0.000 0.264 150 N C -0.552 175.132 175.510 0.290 0.000 1.216 150 N CA -0.498 52.672 53.050 0.201 0.000 0.943 150 N CB 0.385 38.956 38.487 0.140 0.000 1.113 150 N HN 0.728 nan 8.380 nan 0.000 0.447 151 D N 2.158 122.750 120.400 0.321 0.000 2.520 151 D HA -0.031 4.609 4.640 -0.001 0.000 0.243 151 D C -1.381 175.051 176.300 0.220 0.000 1.160 151 D CA -1.523 52.676 54.000 0.330 0.000 0.877 151 D CB 0.742 41.671 40.800 0.215 0.000 1.150 151 D HN 0.351 nan 8.370 nan 0.000 0.494 152 P HA -0.151 nan 4.420 nan 0.000 0.222 152 P C 1.286 178.601 177.300 0.024 0.000 1.147 152 P CA 0.985 64.161 63.100 0.126 0.000 0.790 152 P CB 0.103 31.902 31.700 0.166 0.000 0.780 153 M N -1.985 117.614 119.600 -0.002 0.000 2.595 153 M HA 0.158 4.637 4.480 -0.001 0.000 0.248 153 M C 1.364 177.679 176.300 0.025 0.000 1.119 153 M CA 1.188 56.471 55.300 -0.028 0.000 1.079 153 M CB -0.524 32.061 32.600 -0.026 0.000 1.472 153 M HN 0.112 nan 8.290 nan 0.000 0.501 154 G N 1.133 109.969 108.800 0.059 0.000 2.175 154 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.244 154 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.244 154 G C 0.384 175.327 174.900 0.071 0.000 0.982 154 G CA 0.471 45.606 45.100 0.059 0.000 0.641 154 G HN 0.578 nan 8.290 nan 0.000 0.527 155 S N -0.139 115.618 115.700 0.095 0.000 2.641 155 S HA 0.597 5.067 4.470 -0.001 0.000 0.261 155 S C 1.835 176.500 174.600 0.108 0.000 1.257 155 S CA 0.925 59.187 58.200 0.104 0.000 0.983 155 S CB 1.360 64.640 63.200 0.133 0.000 0.990 155 S HN 1.541 nan 8.310 nan 0.000 0.572 156 S N -0.289 115.470 115.700 0.098 0.000 2.607 156 S HA 0.077 4.547 4.470 -0.001 0.000 0.224 156 S C 1.030 175.719 174.600 0.150 0.000 0.969 156 S CA 0.265 58.514 58.200 0.082 0.000 0.927 156 S CB -1.487 61.740 63.200 0.046 0.000 0.772 156 S HN 1.080 nan 8.310 nan 0.000 0.533 157 T N 0.057 114.724 114.554 0.189 0.000 2.748 157 T HA 0.377 4.727 4.350 -0.001 0.000 0.304 157 T C -0.308 174.551 174.700 0.266 0.000 1.041 157 T CA -0.506 61.727 62.100 0.223 0.000 1.033 157 T CB 0.432 69.469 68.868 0.282 0.000 0.995 157 T HN 0.481 nan 8.240 nan 0.000 0.536 158 Q N -0.435 119.514 119.800 0.248 0.000 2.413 158 Q HA 0.622 4.962 4.340 -0.001 0.000 0.276 158 Q C -0.377 175.773 176.000 0.249 0.000 1.099 158 Q CA -1.291 54.683 55.803 0.286 0.000 0.814 158 Q CB 2.534 31.426 28.738 0.257 0.000 1.379 158 Q HN 0.995 nan 8.270 nan 0.000 0.436 159 G N 1.110 109.922 108.800 0.020 0.000 2.448 159 G HA2 0.744 4.703 3.960 -0.001 0.000 0.324 159 G HA3 0.744 4.703 3.960 -0.001 0.000 0.324 159 G C -0.720 173.974 174.900 -0.343 0.000 1.203 159 G CA -0.609 44.120 45.100 -0.619 0.000 0.954 159 G HN 0.593 nan 8.290 nan 0.000 0.480 160 I N -0.843 119.440 120.570 -0.479 0.000 2.785 160 I HA 0.668 4.837 4.170 -0.001 0.000 0.302 160 I C -2.604 173.271 176.117 -0.404 0.000 1.069 160 I CA -3.295 57.730 61.300 -0.457 0.000 1.045 160 I CB 2.868 40.437 38.000 -0.720 0.000 1.236 160 I HN 0.197 nan 8.210 nan 0.000 0.429 161 P HA 0.086 nan 4.420 nan 0.000 0.267 161 P C -0.815 176.330 177.300 -0.259 0.000 1.209 161 P CA 0.087 63.053 63.100 -0.223 0.000 0.763 161 P CB 0.558 32.173 31.700 -0.143 0.000 0.816 162 c N 4.711 123.178 118.600 -0.222 0.000 3.094 162 c HA 0.258 4.828 4.570 -0.001 0.000 0.414 162 c C 0.712 174.717 174.090 -0.142 0.000 0.993 162 c CA -0.545 55.649 56.329 -0.225 0.000 1.217 162 c CB 0.560 42.883 42.510 -0.313 0.000 1.603 162 c HN 0.711 nan 8.230 nan 0.000 0.564 163 N N 4.617 123.265 118.700 -0.086 0.000 2.270 163 N HA 0.129 4.869 4.740 -0.001 0.000 0.198 163 N C 0.173 175.713 175.510 0.050 0.000 1.117 163 N CA -0.057 52.996 53.050 0.005 0.000 0.845 163 N CB -0.039 38.488 38.487 0.067 0.000 0.980 163 N HN 0.771 nan 8.380 nan 0.000 0.486 164 M N 1.041 120.573 119.600 -0.114 0.000 2.248 164 M HA 0.095 4.575 4.480 -0.001 0.000 0.337 164 M C 0.578 176.819 176.300 -0.099 0.000 1.121 164 M CA 0.123 55.271 55.300 -0.253 0.000 1.155 164 M CB 0.877 33.264 32.600 -0.356 0.000 1.514 164 M HN 0.211 nan 8.290 nan 0.000 0.452 165 T N -0.545 113.967 114.554 -0.071 0.000 2.889 165 T HA 0.620 4.970 4.350 -0.001 0.000 0.278 165 T C 0.536 175.245 174.700 0.015 0.000 0.995 165 T CA -0.832 61.291 62.100 0.038 0.000 0.966 165 T CB 0.966 69.930 68.868 0.160 0.000 1.237 165 T HN 0.781 nan 8.240 nan 0.000 0.591 166 G N -1.315 107.517 108.800 0.054 0.000 2.287 166 G HA2 0.380 4.340 3.960 -0.001 0.000 0.235 166 G HA3 0.380 4.340 3.960 -0.001 0.000 0.235 166 G C 1.129 176.065 174.900 0.059 0.000 1.258 166 G CA 0.023 45.169 45.100 0.075 0.000 0.884 166 G HN 1.944 nan 8.290 nan 0.000 0.518 167 G N 0.652 109.495 108.800 0.071 0.000 2.284 167 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 167 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 167 G C 1.732 176.647 174.900 0.025 0.000 1.009 167 G CA 0.875 45.994 45.100 0.032 0.000 0.625 167 G HN 1.873 nan 8.290 nan 0.000 0.501 168 S N 0.491 116.193 115.700 0.004 0.000 2.489 168 S HA 0.383 4.853 4.470 -0.001 0.000 0.228 168 S C 1.241 175.852 174.600 0.019 0.000 0.995 168 S CA 1.209 59.400 58.200 -0.016 0.000 0.934 168 S CB 0.048 63.188 63.200 -0.099 0.000 0.771 168 S HN 0.842 nan 8.310 nan 0.000 0.522 169 S N 1.292 117.024 115.700 0.054 0.000 2.558 169 S HA 0.446 4.916 4.470 -0.001 0.000 0.291 169 S C 1.456 176.031 174.600 -0.041 0.000 1.306 169 S CA 0.527 58.753 58.200 0.043 0.000 1.056 169 S CB 0.298 63.588 63.200 0.151 0.000 0.836 169 S HN 1.108 nan 8.310 nan 0.000 0.504 170 G N 1.990 110.732 108.800 -0.097 0.000 2.253 170 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.251 170 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.251 170 G C 0.439 175.321 174.900 -0.030 0.000 0.998 170 G CA -0.079 44.961 45.100 -0.100 0.000 0.621 170 G HN 1.157 nan 8.290 nan 0.000 0.524 171 G N 1.355 110.162 108.800 0.012 0.000 2.554 171 G HA2 0.509 4.469 3.960 -0.001 0.000 0.238 171 G HA3 0.509 4.469 3.960 -0.001 0.000 0.238 171 G C -1.678 173.220 174.900 -0.002 0.000 1.259 171 G CA 0.021 45.153 45.100 0.052 0.000 0.843 171 G HN 0.372 nan 8.290 nan 0.000 0.582 172 P HA 0.139 nan 4.420 nan 0.000 0.278 172 P C -1.086 176.064 177.300 -0.250 0.000 1.238 172 P CA -0.490 62.429 63.100 -0.302 0.000 0.794 172 P CB 1.018 32.332 31.700 -0.644 0.000 0.955 173 W N 2.932 123.854 121.300 -0.630 0.000 2.349 173 W HA 0.416 5.076 4.660 -0.000 0.000 0.309 173 W C -0.362 175.911 176.519 -0.409 0.000 1.083 173 W CA -0.205 56.835 57.345 -0.508 0.000 1.224 173 W CB 0.035 29.109 29.460 -0.645 0.000 1.256 173 W HN 0.213 nan 8.180 nan 0.000 0.461 174 F N 3.535 123.675 119.950 0.317 0.000 2.421 174 F HA 0.407 4.933 4.527 -0.001 0.000 0.337 174 F C 0.654 176.600 175.800 0.242 0.000 1.105 174 F CA -1.169 56.977 58.000 0.243 0.000 1.049 174 F CB 0.825 39.945 39.000 0.200 0.000 1.139 174 F HN -0.179 nan 8.300 nan 0.000 0.479 175 L N 3.469 124.872 121.223 0.300 0.000 2.540 175 L HA 0.334 4.673 4.340 -0.001 0.000 0.276 175 L C 0.921 177.848 176.870 0.094 0.000 1.212 175 L CA 0.643 55.489 54.840 0.010 0.000 0.893 175 L CB -0.443 41.598 42.059 -0.030 0.000 1.138 175 L HN 0.985 nan 8.230 nan 0.000 0.491 176 G N 3.525 112.377 108.800 0.087 0.000 2.615 176 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 176 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 176 G C -0.592 174.511 174.900 0.339 0.000 1.339 176 G CA -0.649 44.574 45.100 0.206 0.000 0.884 176 G HN 0.642 nan 8.290 nan 0.000 0.559 177 N N 1.709 120.561 118.700 0.253 0.000 2.419 177 N HA 0.589 5.328 4.740 -0.001 0.000 0.277 177 N C 0.620 176.260 175.510 0.217 0.000 1.006 177 N CA 1.465 54.686 53.050 0.284 0.000 0.923 177 N CB 1.107 39.682 38.487 0.147 0.000 1.140 177 N HN 2.206 nan 8.380 nan 0.000 0.488 178 G N 1.326 110.325 108.800 0.332 0.000 2.549 178 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.404 178 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.404 178 G C 0.515 175.540 174.900 0.208 0.000 1.292 178 G CA 0.030 45.301 45.100 0.284 0.000 0.935 178 G HN 0.516 nan 8.290 nan 0.000 0.512 179 T N -2.311 112.183 114.554 -0.100 0.000 3.107 179 T HA 0.406 4.756 4.350 -0.001 0.000 0.249 179 T C 2.003 176.246 174.700 -0.761 0.000 1.096 179 T CA 1.408 63.182 62.100 -0.543 0.000 1.012 179 T CB 0.515 69.074 68.868 -0.516 0.000 0.977 179 T HN 1.782 nan 8.240 nan 0.000 0.527 180 G N 0.680 109.238 108.800 -0.403 0.000 2.887 180 G HA2 0.469 4.429 3.960 -0.001 0.000 0.211 180 G HA3 0.469 4.429 3.960 -0.001 0.000 0.211 180 G C 0.774 175.500 174.900 -0.291 0.000 1.152 180 G CA -0.056 44.848 45.100 -0.326 0.000 0.769 180 G HN 0.700 nan 8.290 nan 0.000 0.541 181 G N -0.050 108.612 108.800 -0.230 0.000 2.653 181 G HA2 0.494 4.453 3.960 -0.001 0.000 0.265 181 G HA3 0.494 4.453 3.960 -0.001 0.000 0.265 181 G C 0.266 175.184 174.900 0.030 0.000 1.237 181 G CA 0.167 45.240 45.100 -0.044 0.000 0.946 181 G HN 0.502 nan 8.290 nan 0.000 0.522 182 A N -0.498 122.371 122.820 0.083 0.000 2.440 182 A HA 0.421 4.740 4.320 -0.001 0.000 0.251 182 A C 0.577 178.303 177.584 0.237 0.000 1.089 182 A CA -0.161 51.934 52.037 0.096 0.000 0.779 182 A CB 0.265 19.266 19.000 0.002 0.000 1.022 182 A HN 0.708 nan 8.150 nan 0.000 0.492 183 Q N 1.032 120.974 119.800 0.235 0.000 2.313 183 Q HA 0.160 4.499 4.340 -0.001 0.000 0.266 183 Q C 0.080 176.012 176.000 -0.113 0.000 0.989 183 Q CA 0.406 56.263 55.803 0.090 0.000 0.890 183 Q CB 0.287 29.055 28.738 0.050 0.000 1.200 183 Q HN 0.805 nan 8.270 nan 0.000 0.396 184 N N 1.127 119.673 118.700 -0.256 0.000 2.081 184 N HA 0.175 4.915 4.740 -0.001 0.000 0.230 184 N C -1.485 173.336 175.510 -1.148 0.000 1.351 184 N CA 0.114 52.897 53.050 -0.445 0.000 0.840 184 N CB 1.164 39.643 38.487 -0.014 0.000 1.189 184 N HN 0.436 nan 8.380 nan 0.000 0.503 185 S N -2.103 112.754 115.700 -1.405 0.000 2.680 185 S HA 0.585 5.055 4.470 -0.001 0.000 0.276 185 S C -1.820 172.048 174.600 -1.219 0.000 1.189 185 S CA -0.388 56.731 58.200 -1.802 0.000 0.909 185 S CB 0.916 63.156 63.200 -1.600 0.000 1.227 185 S HN -0.061 nan 8.310 nan 0.000 0.501 186 T N 1.994 115.870 114.554 -1.130 0.000 2.923 186 T HA 0.491 4.840 4.350 -0.001 0.000 0.311 186 T C -1.572 172.710 174.700 -0.696 0.000 1.183 186 T CA -0.688 61.028 62.100 -0.640 0.000 1.020 186 T CB 1.011 69.710 68.868 -0.283 0.000 1.165 186 T HN 0.567 nan 8.240 nan 0.000 0.482 187 N N 1.823 120.379 118.700 -0.239 0.000 2.440 187 N HA 0.106 4.845 4.740 -0.001 0.000 0.265 187 N C 0.658 176.128 175.510 -0.066 0.000 1.239 187 N CA 0.224 53.255 53.050 -0.031 0.000 0.909 187 N CB 1.496 40.022 38.487 0.066 0.000 1.066 187 N HN 0.564 nan 8.380 nan 0.000 0.474 188 S N 2.354 118.029 115.700 -0.042 0.000 3.039 188 S HA 0.158 4.627 4.470 -0.001 0.000 0.251 188 S C -0.490 174.272 174.600 0.270 0.000 1.064 188 S CA 0.040 58.328 58.200 0.147 0.000 0.822 188 S CB 0.135 63.443 63.200 0.181 0.000 0.802 188 S HN 0.641 nan 8.310 nan 0.000 0.519 189 Y N -1.498 118.782 120.300 -0.032 0.000 2.713 189 Y HA 0.743 5.293 4.550 -0.001 0.000 0.335 189 Y C -0.404 175.411 175.900 -0.142 0.000 1.222 189 Y CA -0.851 57.141 58.100 -0.180 0.000 1.061 189 Y CB 0.497 38.647 38.460 -0.517 0.000 1.314 189 Y HN 0.169 nan 8.280 nan 0.000 0.453 190 G N 0.019 108.771 108.800 -0.080 0.000 2.788 190 G HA2 0.583 4.543 3.960 -0.001 0.000 0.293 190 G HA3 0.583 4.543 3.960 -0.001 0.000 0.293 190 G C -2.407 172.353 174.900 -0.233 0.000 1.305 190 G CA -1.100 43.927 45.100 -0.121 0.000 1.005 190 G HN 0.544 nan 8.290 nan 0.000 0.496 191 Y N -0.369 119.860 120.300 -0.118 0.000 2.387 191 Y HA 0.331 4.880 4.550 -0.001 0.000 0.336 191 Y C 2.033 177.703 175.900 -0.382 0.000 1.067 191 Y CA -0.134 57.728 58.100 -0.397 0.000 1.114 191 Y CB 2.070 39.888 38.460 -1.071 0.000 1.208 191 Y HN 0.647 nan 8.280 nan 0.000 0.458 192 T N -1.586 112.942 114.554 -0.044 0.000 2.803 192 T HA -0.254 4.096 4.350 -0.001 0.000 0.269 192 T C 1.310 176.030 174.700 0.035 0.000 1.052 192 T CA 1.735 63.846 62.100 0.019 0.000 1.136 192 T CB -0.743 68.183 68.868 0.097 0.000 0.864 192 T HN 0.652 nan 8.240 nan 0.000 0.467 193 F N 0.040 120.063 119.950 0.122 0.000 2.780 193 F HA 0.572 5.098 4.527 -0.001 0.000 0.299 193 F C 0.588 176.447 175.800 0.099 0.000 1.146 193 F CA -0.906 57.141 58.000 0.079 0.000 1.428 193 F CB -0.159 38.859 39.000 0.031 0.000 1.115 193 F HN 0.064 nan 8.300 nan 0.000 0.583 194 L N 3.962 125.062 121.223 -0.205 0.000 2.457 194 L HA 0.583 4.923 4.340 -0.001 0.000 0.252 194 L C -2.617 174.248 176.870 -0.008 0.000 1.132 194 L CA -2.796 52.020 54.840 -0.039 0.000 0.938 194 L CB 0.273 42.287 42.059 -0.076 0.000 1.246 194 L HN -0.196 nan 8.230 nan 0.000 0.476 195 P HA 0.169 nan 4.420 nan 0.000 0.269 195 P C -0.333 176.961 177.300 -0.009 0.000 1.209 195 P CA 0.251 63.355 63.100 0.006 0.000 0.776 195 P CB 0.322 32.033 31.700 0.019 0.000 0.876 196 N N -1.823 116.861 118.700 -0.028 0.000 2.747 196 N HA -0.112 4.628 4.740 -0.001 0.000 0.249 196 N C -0.961 174.486 175.510 -0.104 0.000 1.107 196 N CA 0.033 53.050 53.050 -0.054 0.000 0.707 196 N CB -1.245 37.220 38.487 -0.036 0.000 1.054 196 N HN 0.140 nan 8.380 nan 0.000 0.555 197 V N 0.912 120.749 119.914 -0.129 0.000 2.531 197 V HA 0.510 4.629 4.120 -0.001 0.000 0.301 197 V C -0.103 175.776 176.094 -0.359 0.000 1.034 197 V CA -0.639 61.500 62.300 -0.268 0.000 0.865 197 V CB 1.804 33.476 31.823 -0.251 0.000 0.995 197 V HN 0.188 nan 8.190 nan 0.000 0.424 198 M N 5.662 124.995 119.600 -0.445 0.000 2.238 198 M HA 0.684 5.163 4.480 -0.001 0.000 0.350 198 M C -1.459 174.539 176.300 -0.503 0.000 1.138 198 M CA 0.010 55.101 55.300 -0.349 0.000 1.040 198 M CB 0.895 33.383 32.600 -0.187 0.000 1.639 198 M HN 0.415 nan 8.290 nan 0.000 0.451 199 F N 2.559 122.275 119.950 -0.390 0.000 2.422 199 F HA 0.804 5.330 4.527 -0.001 0.000 0.333 199 F C 0.865 176.372 175.800 -0.488 0.000 1.095 199 F CA -0.411 57.282 58.000 -0.510 0.000 1.038 199 F CB 1.927 40.194 39.000 -1.223 0.000 1.156 199 F HN 0.665 nan 8.300 nan 0.000 0.483 200 G N 2.320 110.847 108.800 -0.454 0.000 2.620 200 G HA2 0.650 4.610 3.960 -0.001 0.000 0.301 200 G HA3 0.650 4.610 3.960 -0.001 0.000 0.301 200 G C -3.237 171.360 174.900 -0.505 0.000 1.347 200 G CA -1.849 42.723 45.100 -0.881 0.000 0.971 200 G HN 0.262 nan 8.290 nan 0.000 0.488 201 P HA 0.127 nan 4.420 nan 0.000 0.274 201 P C -0.962 176.364 177.300 0.042 0.000 1.231 201 P CA -0.384 62.741 63.100 0.042 0.000 0.790 201 P CB 1.037 32.902 31.700 0.274 0.000 0.951 202 Y N 1.939 122.279 120.300 0.067 0.000 2.544 202 Y HA 0.146 4.696 4.550 -0.001 0.000 0.330 202 Y C -0.112 175.956 175.900 0.281 0.000 1.136 202 Y CA -0.092 58.075 58.100 0.113 0.000 1.417 202 Y CB -0.034 38.495 38.460 0.113 0.000 1.229 202 Y HN 0.138 nan 8.280 nan 0.000 0.532 203 F N 6.290 125.844 119.950 -0.660 0.000 2.462 203 F HA 0.324 4.851 4.527 -0.001 0.000 0.354 203 F C 0.754 176.285 175.800 -0.447 0.000 1.192 203 F CA -0.634 57.104 58.000 -0.437 0.000 1.173 203 F CB -0.010 38.782 39.000 -0.346 0.000 1.402 203 F HN 0.655 nan 8.300 nan 0.000 0.595 204 G N 0.868 109.667 108.800 -0.001 0.000 2.940 204 G HA2 0.280 4.240 3.960 -0.001 0.000 0.164 204 G HA3 0.280 4.240 3.960 -0.001 0.000 0.164 204 G C 0.836 175.794 174.900 0.098 0.000 1.326 204 G CA 0.122 45.344 45.100 0.203 0.000 1.020 204 G HN 0.384 nan 8.290 nan 0.000 0.586 205 S N -0.802 114.969 115.700 0.118 0.000 2.428 205 S HA 0.026 4.495 4.470 -0.001 0.000 0.230 205 S C 2.311 176.888 174.600 -0.040 0.000 1.014 205 S CA 1.459 59.660 58.200 0.002 0.000 0.957 205 S CB -0.534 62.691 63.200 0.041 0.000 0.784 205 S HN 0.828 nan 8.310 nan 0.000 0.499 206 G N 1.866 110.711 108.800 0.076 0.000 2.433 206 G HA2 0.044 4.004 3.960 -0.001 0.000 0.216 206 G HA3 0.044 4.004 3.960 -0.001 0.000 0.216 206 G C 1.700 176.617 174.900 0.027 0.000 1.186 206 G CA 0.814 45.984 45.100 0.117 0.000 0.779 206 G HN 0.746 nan 8.290 nan 0.000 0.543 207 A N 0.214 122.911 122.820 -0.205 0.000 1.902 207 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 207 A C 2.301 179.537 177.584 -0.580 0.000 1.181 207 A CA 2.145 53.788 52.037 -0.656 0.000 0.623 207 A CB -0.541 17.713 19.000 -1.244 0.000 0.818 207 A HN 0.487 nan 8.150 nan 0.000 0.443 208 Q N -0.666 118.589 119.800 -0.910 0.000 2.050 208 Q HA -0.238 4.101 4.340 -0.001 0.000 0.202 208 Q C 2.207 177.852 176.000 -0.591 0.000 0.980 208 Q CA 1.858 56.775 55.803 -1.477 0.000 0.840 208 Q CB -0.170 27.865 28.738 -1.171 0.000 0.898 208 Q HN 0.791 nan 8.270 nan 0.000 0.424 209 Q N -0.224 119.381 119.800 -0.325 0.000 2.167 209 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 209 Q C 1.814 177.752 176.000 -0.103 0.000 0.970 209 Q CA 1.189 56.888 55.803 -0.174 0.000 0.855 209 Q CB -0.043 28.626 28.738 -0.116 0.000 0.911 209 Q HN 0.342 nan 8.270 nan 0.000 0.438 210 N N 0.265 118.941 118.700 -0.040 0.000 2.142 210 N HA -0.204 4.536 4.740 -0.001 0.000 0.186 210 N C 1.471 176.928 175.510 -0.088 0.000 1.023 210 N CA 1.167 54.277 53.050 0.099 0.000 0.852 210 N CB -0.232 38.457 38.487 0.336 0.000 0.998 210 N HN 0.338 nan 8.380 nan 0.000 0.424 211 Y N 0.957 120.980 120.300 -0.462 0.000 2.145 211 Y HA -0.154 4.396 4.550 -0.001 0.000 0.286 211 Y C 1.829 177.435 175.900 -0.490 0.000 1.145 211 Y CA 2.055 59.610 58.100 -0.908 0.000 1.148 211 Y CB -0.626 37.455 38.460 -0.632 0.000 0.981 211 Y HN 0.199 nan 8.280 nan 0.000 0.507 212 N N -1.101 117.305 118.700 -0.490 0.000 2.104 212 N HA -0.294 4.445 4.740 -0.001 0.000 0.190 212 N C 1.698 177.003 175.510 -0.342 0.000 1.024 212 N CA 1.518 54.304 53.050 -0.439 0.000 0.853 212 N CB -0.498 37.873 38.487 -0.193 0.000 1.008 212 N HN 0.519 nan 8.380 nan 0.000 0.424 213 Y N 1.371 121.469 120.300 -0.336 0.000 2.133 213 Y HA -0.128 4.421 4.550 -0.001 0.000 0.287 213 Y C 2.436 178.178 175.900 -0.263 0.000 1.134 213 Y CA 1.442 59.398 58.100 -0.240 0.000 1.133 213 Y CB -0.195 38.173 38.460 -0.154 0.000 0.987 213 Y HN 0.023 nan 8.280 nan 0.000 0.502 214 A N -0.108 122.465 122.820 -0.412 0.000 1.933 214 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 214 A C 2.297 179.607 177.584 -0.456 0.000 1.175 214 A CA 2.004 53.777 52.037 -0.440 0.000 0.628 214 A CB -1.311 17.529 19.000 -0.266 0.000 0.814 214 A HN 0.602 nan 8.150 nan 0.000 0.444 215 S N -0.674 114.674 115.700 -0.586 0.000 2.555 215 S HA -0.058 4.412 4.470 -0.001 0.000 0.230 215 S C 1.349 175.732 174.600 -0.361 0.000 0.978 215 S CA 1.471 59.363 58.200 -0.514 0.000 0.934 215 S CB -0.767 61.925 63.200 -0.846 0.000 0.766 215 S HN 0.748 nan 8.310 nan 0.000 0.533 216 T N -2.611 111.728 114.554 -0.359 0.000 3.044 216 T HA 0.364 4.714 4.350 -0.001 0.000 0.260 216 T C 1.044 175.594 174.700 -0.250 0.000 1.019 216 T CA 0.657 62.602 62.100 -0.258 0.000 0.921 216 T CB 0.455 69.195 68.868 -0.214 0.000 1.053 216 T HN 0.735 nan 8.240 nan 0.000 0.533 217 T N -2.458 111.900 114.554 -0.327 0.000 5.147 217 T HA 0.036 4.386 4.350 -0.001 0.000 0.270 217 T C -0.386 174.135 174.700 -0.300 0.000 2.083 217 T CA -0.011 61.931 62.100 -0.263 0.000 2.745 217 T CB -0.930 67.844 68.868 -0.157 0.000 0.526 217 T HN 0.377 nan 8.240 nan 0.000 0.513 218 N N 0.000 118.409 118.700 -0.486 0.000 1.763 218 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 218 N CA 0.000 52.636 53.050 -0.690 0.000 0.885 218 N CB 0.000 37.877 38.487 -1.017 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667