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 3mel_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRVLLVAGGN PSDWPTIEPA TYDYFVGIDR GCLHLLEADL PLQLAVGDFD DATA SEQUENCE SLSREEYHFV QETTETLIQA PAEKDDTDTQ LALQEALQRF PQAEXTIIGA DATA SEQUENCE TGGRIDHLLA NLWLPFEPRF QGVLRQIRLC DRQNSIQYYA PGSYIVPKEP DATA SEQUENCE DKEYLAYCCL TPVENLTLRR SKYLLTNQDV PYPTSYASNE FIEEAAAFSF DATA SEQUENCE DAGXIAVIQS KDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.624 174.600 0.040 0.000 1.055 2 S CA 0.000 58.241 58.200 0.069 0.000 1.107 2 S CB 0.000 63.286 63.200 0.143 0.000 0.593 3 R N 0.774 121.288 120.500 0.024 0.000 2.686 3 R HA 0.832 5.172 4.340 -0.000 0.000 0.286 3 R C -1.404 174.896 176.300 -0.001 0.000 0.969 3 R CA -0.994 55.126 56.100 0.033 0.000 0.898 3 R CB 2.264 32.592 30.300 0.048 0.000 1.183 3 R HN 0.525 nan 8.270 nan 0.000 0.456 4 V N 3.255 123.122 119.914 -0.078 0.000 2.604 4 V HA 0.428 4.548 4.120 -0.000 0.000 0.305 4 V C -0.930 174.935 176.094 -0.383 0.000 1.043 4 V CA -0.948 61.206 62.300 -0.243 0.000 0.888 4 V CB 1.992 33.652 31.823 -0.272 0.000 0.995 4 V HN 0.504 nan 8.190 nan 0.000 0.429 5 L N 5.534 126.335 121.223 -0.704 0.000 2.305 5 L HA 0.731 5.071 4.340 -0.000 0.000 0.284 5 L C -1.106 175.416 176.870 -0.580 0.000 1.013 5 L CA 0.019 54.292 54.840 -0.945 0.000 0.819 5 L CB 1.272 42.285 42.059 -1.743 0.000 1.227 5 L HN 0.515 nan 8.230 nan 0.000 0.417 6 L N 5.833 126.806 121.223 -0.418 0.000 2.329 6 L HA 0.668 5.008 4.340 -0.000 0.000 0.279 6 L C -0.642 176.086 176.870 -0.237 0.000 1.014 6 L CA -0.539 54.142 54.840 -0.264 0.000 0.814 6 L CB 2.014 43.962 42.059 -0.184 0.000 1.257 6 L HN 0.285 nan 8.230 nan 0.000 0.424 7 V N 2.361 122.187 119.914 -0.146 0.000 2.357 7 V HA 0.717 4.837 4.120 -0.000 0.000 0.281 7 V C 0.488 176.597 176.094 0.025 0.000 1.015 7 V CA -0.709 61.555 62.300 -0.059 0.000 0.827 7 V CB 0.962 32.786 31.823 0.001 0.000 1.018 7 V HN 0.927 nan 8.190 nan 0.000 0.432 8 A N 3.582 126.423 122.820 0.036 0.000 2.262 8 A HA 0.631 4.951 4.320 -0.000 0.000 0.273 8 A C 1.560 179.217 177.584 0.120 0.000 1.202 8 A CA 0.388 52.443 52.037 0.030 0.000 0.811 8 A CB 0.037 19.036 19.000 -0.002 0.000 1.159 8 A HN 1.051 nan 8.150 nan 0.000 0.505 9 G N -0.888 107.949 108.800 0.062 0.000 3.233 9 G HA2 0.408 4.368 3.960 -0.000 0.000 0.227 9 G HA3 0.408 4.368 3.960 -0.000 0.000 0.227 9 G C 0.727 175.769 174.900 0.236 0.000 1.175 9 G CA 0.541 45.689 45.100 0.079 0.000 0.781 9 G HN 1.085 nan 8.290 nan 0.000 0.542 10 G N 0.316 109.245 108.800 0.215 0.000 2.690 10 G HA2 0.167 4.127 3.960 -0.000 0.000 0.239 10 G HA3 0.167 4.127 3.960 -0.000 0.000 0.239 10 G C 0.124 175.068 174.900 0.073 0.000 1.233 10 G CA -0.482 44.706 45.100 0.147 0.000 0.847 10 G HN 0.280 nan 8.290 nan 0.000 0.588 11 N N 0.932 119.595 118.700 -0.063 0.000 2.468 11 N HA 0.131 4.871 4.740 -0.000 0.000 0.265 11 N C -1.336 173.894 175.510 -0.468 0.000 1.199 11 N CA -1.865 51.024 53.050 -0.268 0.000 0.928 11 N CB 1.344 39.724 38.487 -0.179 0.000 1.059 11 N HN -0.018 nan 8.380 nan 0.000 0.467 12 P HA -0.050 nan 4.420 nan 0.000 0.223 12 P C 0.858 177.674 177.300 -0.806 0.000 1.144 12 P CA 0.924 63.032 63.100 -1.653 0.000 0.783 12 P CB 0.242 30.901 31.700 -1.736 0.000 0.771 13 S N -0.420 115.011 115.700 -0.447 0.000 2.419 13 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 13 S C 1.069 175.610 174.600 -0.098 0.000 1.019 13 S CA 1.312 59.383 58.200 -0.214 0.000 0.982 13 S CB -0.657 62.448 63.200 -0.159 0.000 0.789 13 S HN 0.284 nan 8.310 nan 0.000 0.490 14 D N -0.610 119.740 120.400 -0.083 0.000 2.368 14 D HA 0.105 4.745 4.640 -0.000 0.000 0.218 14 D C -0.265 176.141 176.300 0.176 0.000 1.112 14 D CA -0.161 53.861 54.000 0.037 0.000 0.834 14 D CB 0.035 40.852 40.800 0.029 0.000 0.953 14 D HN 0.287 nan 8.370 nan 0.000 0.505 15 W N 2.344 123.635 121.300 -0.015 0.000 2.137 15 W HA 0.202 4.862 4.660 0.000 0.000 0.344 15 W C -1.837 174.682 176.519 0.001 0.000 1.286 15 W CA -2.192 55.149 57.345 -0.007 0.000 1.240 15 W CB -0.552 28.907 29.460 -0.003 0.000 1.141 15 W HN -0.087 nan 8.180 nan 0.000 0.579 16 P HA 0.070 nan 4.420 nan 0.000 0.274 16 P C -0.225 177.150 177.300 0.124 0.000 1.256 16 P CA -0.239 62.924 63.100 0.105 0.000 0.795 16 P CB 0.359 32.081 31.700 0.037 0.000 1.038 17 T N 1.647 116.255 114.554 0.091 0.000 2.817 17 T HA 0.193 4.543 4.350 -0.000 0.000 0.295 17 T C 0.341 175.086 174.700 0.075 0.000 0.958 17 T CA 0.354 62.508 62.100 0.089 0.000 1.157 17 T CB -0.609 68.294 68.868 0.059 0.000 0.898 17 T HN 0.257 nan 8.240 nan 0.000 0.536 18 I N 3.281 123.907 120.570 0.094 0.000 2.412 18 I HA 0.501 4.671 4.170 -0.000 0.000 0.296 18 I C -0.386 175.794 176.117 0.105 0.000 0.987 18 I CA -0.888 60.474 61.300 0.103 0.000 1.180 18 I CB 1.557 39.596 38.000 0.064 0.000 1.340 18 I HN 0.495 nan 8.210 nan 0.000 0.455 19 E N 8.390 128.633 120.200 0.071 0.000 2.114 19 E HA 0.369 4.719 4.350 -0.000 0.000 0.266 19 E C -2.054 174.557 176.600 0.019 0.000 0.896 19 E CA -1.777 54.637 56.400 0.024 0.000 0.750 19 E CB 1.785 31.457 29.700 -0.046 0.000 1.121 19 E HN 0.429 nan 8.360 nan 0.000 0.413 20 P HA -0.148 nan 4.420 nan 0.000 0.217 20 P C 0.965 178.402 177.300 0.228 0.000 1.151 20 P CA 0.949 64.273 63.100 0.373 0.000 0.828 20 P CB 0.275 32.172 31.700 0.329 0.000 0.788 21 A N 0.107 122.975 122.820 0.081 0.000 1.971 21 A HA -0.290 4.030 4.320 -0.000 0.000 0.222 21 A C 2.312 179.864 177.584 -0.053 0.000 1.182 21 A CA 2.875 54.929 52.037 0.029 0.000 0.649 21 A CB -2.131 16.866 19.000 -0.004 0.000 0.818 21 A HN 0.388 nan 8.150 nan 0.000 0.458 22 T N -3.691 110.724 114.554 -0.231 0.000 2.995 22 T HA 0.030 4.380 4.350 -0.000 0.000 0.269 22 T C 0.406 174.797 174.700 -0.516 0.000 1.091 22 T CA 0.548 62.391 62.100 -0.428 0.000 1.128 22 T CB -0.429 68.069 68.868 -0.617 0.000 0.891 22 T HN 0.329 nan 8.240 nan 0.000 0.492 23 Y N 1.359 121.609 120.300 -0.083 0.000 2.361 23 Y HA 0.493 5.043 4.550 -0.000 0.000 0.332 23 Y C 0.745 176.625 175.900 -0.034 0.000 1.101 23 Y CA -1.828 56.138 58.100 -0.224 0.000 1.137 23 Y CB 1.199 39.231 38.460 -0.713 0.000 1.207 23 Y HN 0.064 nan 8.280 nan 0.000 0.463 24 D N 1.228 121.696 120.400 0.114 0.000 2.398 24 D HA 0.024 4.664 4.640 -0.000 0.000 0.210 24 D C -0.985 175.469 176.300 0.257 0.000 1.094 24 D CA 0.646 54.757 54.000 0.186 0.000 0.839 24 D CB 0.428 41.326 40.800 0.162 0.000 0.963 24 D HN 0.446 nan 8.370 nan 0.000 0.506 25 Y N 0.108 120.368 120.300 -0.066 0.000 2.357 25 Y HA 0.261 4.811 4.550 0.000 0.000 0.319 25 Y C -2.045 173.747 175.900 -0.179 0.000 1.225 25 Y CA -1.153 56.880 58.100 -0.113 0.000 1.095 25 Y CB 0.495 38.556 38.460 -0.665 0.000 1.302 25 Y HN -0.306 nan 8.280 nan 0.000 0.429 26 F N 5.624 125.283 119.950 -0.486 0.000 2.467 26 F HA 0.724 5.251 4.527 -0.000 0.000 0.336 26 F C -0.593 174.920 175.800 -0.479 0.000 1.123 26 F CA -1.256 56.505 58.000 -0.400 0.000 0.964 26 F CB 1.744 40.589 39.000 -0.258 0.000 1.136 26 F HN 0.152 nan 8.300 nan 0.000 0.447 27 V N 2.704 122.483 119.914 -0.225 0.000 2.444 27 V HA 0.631 4.751 4.120 -0.000 0.000 0.294 27 V C 0.215 176.256 176.094 -0.089 0.000 1.022 27 V CA -0.804 61.393 62.300 -0.172 0.000 0.850 27 V CB 1.468 33.214 31.823 -0.129 0.000 0.992 27 V HN 0.892 nan 8.190 nan 0.000 0.426 28 G N 4.461 113.242 108.800 -0.032 0.000 2.367 28 G HA2 0.732 4.692 3.960 -0.000 0.000 0.314 28 G HA3 0.732 4.692 3.960 -0.000 0.000 0.314 28 G C -0.775 174.133 174.900 0.012 0.000 1.130 28 G CA -0.508 44.600 45.100 0.014 0.000 0.864 28 G HN 0.639 nan 8.290 nan 0.000 0.486 29 I N 2.316 122.873 120.570 -0.021 0.000 2.411 29 I HA 0.231 4.401 4.170 -0.000 0.000 0.284 29 I C 0.121 176.149 176.117 -0.147 0.000 1.012 29 I CA -0.473 60.771 61.300 -0.094 0.000 1.119 29 I CB 1.643 39.585 38.000 -0.097 0.000 1.261 29 I HN 0.549 nan 8.210 nan 0.000 0.448 30 D N 2.953 123.152 120.400 -0.335 0.000 3.740 30 D HA -0.334 4.306 4.640 -0.000 0.000 0.147 30 D C 1.493 177.765 176.300 -0.047 0.000 0.885 30 D CA 1.842 55.617 54.000 -0.374 0.000 1.051 30 D CB -0.151 40.463 40.800 -0.310 0.000 0.480 30 D HN 0.629 nan 8.370 nan 0.000 0.469 31 R N 0.424 120.868 120.500 -0.093 0.000 2.285 31 R HA 0.078 4.418 4.340 -0.000 0.000 0.213 31 R C 2.143 178.234 176.300 -0.349 0.000 1.068 31 R CA 1.672 57.681 56.100 -0.151 0.000 1.004 31 R CB -0.610 29.595 30.300 -0.159 0.000 0.873 31 R HN 0.388 nan 8.270 nan 0.000 0.467 32 G N -0.501 108.193 108.800 -0.177 0.000 2.471 32 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 32 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 32 G C 1.361 176.286 174.900 0.042 0.000 1.125 32 G CA 0.755 45.828 45.100 -0.045 0.000 0.775 32 G HN 0.394 nan 8.290 nan 0.000 0.548 33 C N 0.314 119.641 119.300 0.045 0.000 2.413 33 C HA 0.003 4.463 4.460 -0.000 0.000 0.276 33 C C 2.858 177.895 174.990 0.077 0.000 1.248 33 C CA 0.668 59.737 59.018 0.085 0.000 1.742 33 C CB -1.012 26.829 27.740 0.168 0.000 2.017 33 C HN 0.457 nan 8.230 nan 0.000 0.481 34 L N -0.534 120.725 121.223 0.059 0.000 2.109 34 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 34 L C 2.454 179.459 176.870 0.226 0.000 1.086 34 L CA 1.585 56.506 54.840 0.136 0.000 0.760 34 L CB -0.947 41.185 42.059 0.122 0.000 0.910 34 L HN 0.519 nan 8.230 nan 0.000 0.437 35 H N -0.310 118.857 119.070 0.162 0.000 2.387 35 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 35 H C 2.419 177.926 175.328 0.298 0.000 1.099 35 H CA 0.934 57.086 56.048 0.175 0.000 1.315 35 H CB 0.068 29.947 29.762 0.195 0.000 1.380 35 H HN 0.242 nan 8.280 nan 0.000 0.513 36 L N 0.406 121.872 121.223 0.406 0.000 2.017 36 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 36 L C 2.229 179.215 176.870 0.194 0.000 1.073 36 L CA 1.078 56.094 54.840 0.294 0.000 0.745 36 L CB -0.214 41.942 42.059 0.161 0.000 0.894 36 L HN 0.301 nan 8.230 nan 0.000 0.432 37 L N -0.460 120.859 121.223 0.160 0.000 2.109 37 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 37 L C 2.412 179.391 176.870 0.182 0.000 1.086 37 L CA 1.069 55.995 54.840 0.144 0.000 0.760 37 L CB -0.584 41.569 42.059 0.156 0.000 0.910 37 L HN 0.396 nan 8.230 nan 0.000 0.437 38 E N 0.942 121.262 120.200 0.200 0.000 2.511 38 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 38 E C 1.311 177.980 176.600 0.115 0.000 1.066 38 E CA 0.727 57.216 56.400 0.147 0.000 0.871 38 E CB 0.122 29.903 29.700 0.134 0.000 0.863 38 E HN 0.379 nan 8.360 nan 0.000 0.520 39 A N 1.413 124.326 122.820 0.154 0.000 2.535 39 A HA 0.103 4.423 4.320 -0.000 0.000 0.273 39 A C 0.334 177.992 177.584 0.123 0.000 1.267 39 A CA 0.077 52.209 52.037 0.158 0.000 0.940 39 A CB 0.123 19.299 19.000 0.293 0.000 1.101 39 A HN 0.210 nan 8.150 nan 0.000 0.521 40 D N -0.829 119.625 120.400 0.091 0.000 2.911 40 D HA -0.150 4.490 4.640 -0.000 0.000 0.227 40 D C -0.184 176.118 176.300 0.003 0.000 1.164 40 D CA 0.912 54.941 54.000 0.049 0.000 0.782 40 D CB -1.094 39.731 40.800 0.042 0.000 1.094 40 D HN 0.495 nan 8.370 nan 0.000 0.425 41 L N -0.308 120.912 121.223 -0.004 0.000 2.358 41 L HA 0.528 4.868 4.340 -0.000 0.000 0.268 41 L C -1.748 174.975 176.870 -0.246 0.000 1.032 41 L CA -1.755 53.003 54.840 -0.136 0.000 0.805 41 L CB 1.125 43.156 42.059 -0.047 0.000 1.253 41 L HN -0.202 nan 8.230 nan 0.000 0.452 42 P HA 0.230 nan 4.420 nan 0.000 0.274 42 P C -1.331 175.803 177.300 -0.277 0.000 1.246 42 P CA -0.353 62.477 63.100 -0.452 0.000 0.795 42 P CB 0.696 31.997 31.700 -0.665 0.000 1.006 43 L N 1.295 122.408 121.223 -0.183 0.000 2.504 43 L HA 0.292 4.632 4.340 -0.000 0.000 0.265 43 L C 0.253 177.036 176.870 -0.145 0.000 0.975 43 L CA 0.468 55.232 54.840 -0.127 0.000 0.864 43 L CB 1.292 43.277 42.059 -0.123 0.000 1.212 43 L HN 0.265 nan 8.230 nan 0.000 0.416 44 Q N 3.542 123.224 119.800 -0.196 0.000 2.316 44 Q HA 0.380 4.720 4.340 -0.000 0.000 0.235 44 Q C -0.778 175.110 176.000 -0.186 0.000 0.863 44 Q CA -0.015 55.661 55.803 -0.212 0.000 0.939 44 Q CB 1.373 29.924 28.738 -0.311 0.000 1.108 44 Q HN 0.518 nan 8.270 nan 0.000 0.522 45 L N 0.360 121.456 121.223 -0.212 0.000 2.482 45 L HA 0.673 5.013 4.340 -0.000 0.000 0.269 45 L C -1.846 175.027 176.870 0.005 0.000 0.967 45 L CA -0.663 54.146 54.840 -0.051 0.000 0.851 45 L CB 1.745 43.808 42.059 0.007 0.000 1.242 45 L HN -0.074 nan 8.230 nan 0.000 0.404 46 A N 5.108 127.977 122.820 0.081 0.000 2.287 46 A HA 0.852 5.172 4.320 -0.000 0.000 0.317 46 A C -1.243 176.553 177.584 0.354 0.000 1.220 46 A CA -0.462 51.702 52.037 0.212 0.000 0.835 46 A CB 1.117 20.228 19.000 0.184 0.000 1.180 46 A HN 0.569 nan 8.150 nan 0.000 0.500 47 V N 1.312 121.386 119.914 0.266 0.000 2.789 47 V HA 0.971 5.091 4.120 -0.000 0.000 0.311 47 V C 0.529 176.424 176.094 -0.332 0.000 1.073 47 V CA 0.207 62.559 62.300 0.085 0.000 0.921 47 V CB 1.145 32.988 31.823 0.032 0.000 1.009 47 V HN 2.015 nan 8.190 nan 0.000 0.426 48 G N 3.504 112.080 108.800 -0.373 0.000 2.340 48 G HA2 0.198 4.158 3.960 -0.000 0.000 0.282 48 G HA3 0.198 4.158 3.960 -0.000 0.000 0.282 48 G C -0.621 174.009 174.900 -0.451 0.000 1.312 48 G CA 0.155 44.884 45.100 -0.618 0.000 0.942 48 G HN 0.839 nan 8.290 nan 0.000 0.495 49 D N -1.988 118.182 120.400 -0.384 0.000 2.417 49 D HA 0.333 4.973 4.640 -0.000 0.000 0.207 49 D C 1.093 177.351 176.300 -0.070 0.000 1.075 49 D CA 0.287 54.217 54.000 -0.116 0.000 0.851 49 D CB -0.022 40.729 40.800 -0.082 0.000 0.976 49 D HN 0.670 nan 8.370 nan 0.000 0.505 50 F N 1.007 120.857 119.950 -0.167 0.000 3.034 50 F HA -0.243 4.284 4.527 -0.000 0.000 0.286 50 F C 0.874 176.537 175.800 -0.229 0.000 0.804 50 F CA 0.700 58.556 58.000 -0.241 0.000 1.161 50 F CB -2.042 36.649 39.000 -0.515 0.000 1.317 50 F HN 0.147 nan 8.300 nan 0.000 0.453 51 D N -0.333 120.034 120.400 -0.056 0.000 2.269 51 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 51 D C 2.017 178.308 176.300 -0.015 0.000 0.963 51 D CA 1.256 55.233 54.000 -0.038 0.000 0.864 51 D CB -0.669 40.110 40.800 -0.034 0.000 0.936 51 D HN 0.402 nan 8.370 nan 0.000 0.505 52 S N -0.729 114.962 115.700 -0.015 0.000 2.481 52 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 52 S C 0.596 175.216 174.600 0.034 0.000 0.996 52 S CA -0.362 57.841 58.200 0.004 0.000 0.942 52 S CB -0.469 62.724 63.200 -0.012 0.000 0.768 52 S HN 0.101 nan 8.310 nan 0.000 0.520 53 L N 3.014 124.272 121.223 0.059 0.000 2.334 53 L HA 0.457 4.797 4.340 -0.000 0.000 0.277 53 L C 0.779 177.701 176.870 0.088 0.000 1.075 53 L CA -0.137 54.763 54.840 0.100 0.000 0.804 53 L CB 1.389 43.559 42.059 0.185 0.000 1.174 53 L HN 0.276 nan 8.230 nan 0.000 0.438 54 S N 2.057 117.817 115.700 0.100 0.000 2.589 54 S HA 0.184 4.654 4.470 -0.000 0.000 0.265 54 S C 1.168 175.847 174.600 0.133 0.000 1.342 54 S CA -0.298 57.957 58.200 0.092 0.000 1.005 54 S CB 0.532 63.778 63.200 0.077 0.000 0.909 54 S HN 0.611 nan 8.310 nan 0.000 0.555 55 R N 0.379 120.946 120.500 0.113 0.000 2.152 55 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 55 R C 2.357 178.755 176.300 0.164 0.000 1.117 55 R CA 1.711 57.900 56.100 0.147 0.000 0.981 55 R CB -0.247 30.110 30.300 0.095 0.000 0.870 55 R HN 0.919 nan 8.270 nan 0.000 0.451 56 E N 0.526 120.798 120.200 0.119 0.000 2.122 56 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 56 E C 1.346 178.054 176.600 0.180 0.000 0.977 56 E CA 0.776 57.242 56.400 0.109 0.000 0.820 56 E CB 0.276 30.003 29.700 0.046 0.000 0.770 56 E HN 0.334 nan 8.360 nan 0.000 0.462 57 E N -0.449 119.863 120.200 0.186 0.000 2.107 57 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 57 E C 1.568 178.330 176.600 0.271 0.000 0.982 57 E CA 0.761 57.304 56.400 0.238 0.000 0.809 57 E CB -0.105 29.713 29.700 0.197 0.000 0.756 57 E HN 0.292 nan 8.360 nan 0.000 0.459 58 Y N 0.506 120.857 120.300 0.084 0.000 2.509 58 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 58 Y C 1.988 177.875 175.900 -0.021 0.000 1.133 58 Y CA 1.089 59.172 58.100 -0.029 0.000 1.283 58 Y CB -0.092 38.344 38.460 -0.040 0.000 1.001 58 Y HN 0.149 nan 8.280 nan 0.000 0.555 59 H N -1.215 117.821 119.070 -0.057 0.000 2.372 59 H HA -0.154 4.402 4.556 -0.000 0.000 0.301 59 H C 1.803 177.094 175.328 -0.061 0.000 1.065 59 H CA 1.494 57.471 56.048 -0.119 0.000 1.364 59 H CB -0.477 29.277 29.762 -0.013 0.000 1.406 59 H HN 0.398 nan 8.280 nan 0.000 0.521 60 F N 1.374 121.305 119.950 -0.031 0.000 2.234 60 F HA -0.091 4.436 4.527 0.000 0.000 0.299 60 F C 2.078 177.801 175.800 -0.129 0.000 1.087 60 F CA 0.811 58.779 58.000 -0.053 0.000 1.340 60 F CB -0.576 38.436 39.000 0.020 0.000 1.031 60 F HN -0.053 nan 8.300 nan 0.000 0.500 61 V N 0.033 119.756 119.914 -0.320 0.000 3.041 61 V HA -0.197 3.923 4.120 -0.000 0.000 0.260 61 V C 2.173 177.992 176.094 -0.458 0.000 1.105 61 V CA 1.747 63.795 62.300 -0.420 0.000 1.125 61 V CB -0.479 31.204 31.823 -0.234 0.000 0.730 61 V HN 0.425 nan 8.190 nan 0.000 0.479 62 Q N -0.636 118.849 119.800 -0.525 0.000 2.250 62 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 62 Q C 2.153 177.920 176.000 -0.389 0.000 0.941 62 Q CA 0.692 56.184 55.803 -0.519 0.000 0.872 62 Q CB 0.259 28.595 28.738 -0.671 0.000 0.965 62 Q HN 0.526 nan 8.270 nan 0.000 0.480 63 E N -0.239 119.728 120.200 -0.388 0.000 2.076 63 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 63 E C 1.917 178.378 176.600 -0.232 0.000 0.979 63 E CA 1.495 57.732 56.400 -0.272 0.000 0.807 63 E CB -0.211 29.369 29.700 -0.200 0.000 0.761 63 E HN 0.299 nan 8.360 nan 0.000 0.454 64 T N 0.859 115.219 114.554 -0.324 0.000 2.770 64 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 64 T C 1.404 175.964 174.700 -0.233 0.000 1.039 64 T CA 1.246 63.161 62.100 -0.309 0.000 1.142 64 T CB -0.332 68.218 68.868 -0.531 0.000 0.868 64 T HN 0.182 nan 8.240 nan 0.000 0.435 65 T N 1.728 116.137 114.554 -0.241 0.000 2.716 65 T HA -0.046 4.304 4.350 -0.000 0.000 0.335 65 T C 1.292 175.923 174.700 -0.115 0.000 1.081 65 T CA 0.529 62.532 62.100 -0.161 0.000 1.073 65 T CB 0.471 69.257 68.868 -0.137 0.000 0.993 65 T HN 0.608 nan 8.240 nan 0.000 0.547 66 E N -0.250 119.910 120.200 -0.067 0.000 2.465 66 E HA 0.183 4.533 4.350 -0.000 0.000 0.209 66 E C -0.082 176.522 176.600 0.006 0.000 0.951 66 E CA -0.266 56.117 56.400 -0.028 0.000 0.997 66 E CB 0.523 30.224 29.700 0.003 0.000 1.025 66 E HN 0.446 nan 8.360 nan 0.000 0.500 67 T N 1.814 116.380 114.554 0.021 0.000 2.879 67 T HA 0.420 4.770 4.350 -0.000 0.000 0.290 67 T C -1.394 173.329 174.700 0.038 0.000 0.993 67 T CA -0.657 61.472 62.100 0.049 0.000 0.975 67 T CB 1.954 70.892 68.868 0.116 0.000 0.981 67 T HN 0.058 nan 8.240 nan 0.000 0.439 68 L N 4.684 125.923 121.223 0.026 0.000 2.287 68 L HA 0.628 4.968 4.340 -0.000 0.000 0.287 68 L C -0.991 175.942 176.870 0.104 0.000 1.022 68 L CA -0.540 54.326 54.840 0.042 0.000 0.814 68 L CB 0.486 42.522 42.059 -0.039 0.000 1.217 68 L HN 0.665 nan 8.230 nan 0.000 0.420 69 I N 5.572 126.247 120.570 0.174 0.000 2.388 69 I HA 0.278 4.448 4.170 -0.000 0.000 0.281 69 I C -0.259 176.027 176.117 0.283 0.000 1.046 69 I CA -0.333 61.076 61.300 0.182 0.000 1.187 69 I CB 1.071 39.157 38.000 0.143 0.000 1.351 69 I HN 0.612 nan 8.210 nan 0.000 0.472 70 Q N 6.163 126.127 119.800 0.273 0.000 2.296 70 Q HA 0.669 5.009 4.340 -0.000 0.000 0.257 70 Q C -1.157 174.953 176.000 0.183 0.000 0.942 70 Q CA -0.400 55.605 55.803 0.338 0.000 0.939 70 Q CB 1.809 30.746 28.738 0.331 0.000 1.198 70 Q HN 0.759 nan 8.270 nan 0.000 0.429 71 A N 5.210 128.108 122.820 0.131 0.000 2.350 71 A HA 0.780 5.100 4.320 -0.000 0.000 0.318 71 A C -2.596 175.013 177.584 0.041 0.000 1.132 71 A CA -1.806 50.271 52.037 0.066 0.000 0.811 71 A CB 1.058 20.081 19.000 0.038 0.000 1.313 71 A HN 0.655 nan 8.150 nan 0.000 0.454 72 P HA 0.246 nan 4.420 nan 0.000 0.268 72 P C 0.708 178.011 177.300 0.005 0.000 1.204 72 P CA 0.496 63.608 63.100 0.020 0.000 0.768 72 P CB 0.968 32.680 31.700 0.021 0.000 0.842 73 A N 2.829 125.648 122.820 -0.001 0.000 2.024 73 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 73 A C 1.111 178.695 177.584 0.000 0.000 1.164 73 A CA 1.382 53.414 52.037 -0.009 0.000 0.643 73 A CB -0.763 18.232 19.000 -0.009 0.000 0.806 73 A HN 0.570 nan 8.150 nan 0.000 0.451 74 E N 0.541 120.745 120.200 0.007 0.000 1.993 74 E HA 0.409 4.759 4.350 -0.000 0.000 0.271 74 E C -0.629 175.979 176.600 0.013 0.000 1.008 74 E CA -0.194 56.212 56.400 0.011 0.000 0.814 74 E CB 0.010 29.716 29.700 0.011 0.000 1.098 74 E HN 0.571 nan 8.360 nan 0.000 0.407 75 K N 1.998 122.407 120.400 0.015 0.000 2.522 75 K HA 0.437 4.757 4.320 -0.000 0.000 0.275 75 K C -0.257 176.357 176.600 0.024 0.000 1.006 75 K CA -0.952 55.345 56.287 0.018 0.000 0.890 75 K CB 0.971 33.481 32.500 0.017 0.000 1.475 75 K HN -0.086 nan 8.250 nan 0.000 0.441 76 D N 0.783 121.197 120.400 0.025 0.000 2.097 76 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 76 D C -0.308 176.018 176.300 0.044 0.000 0.984 76 D CA 1.488 55.507 54.000 0.031 0.000 0.826 76 D CB -0.087 40.728 40.800 0.025 0.000 0.973 76 D HN 0.475 nan 8.370 nan 0.000 0.460 77 D N 0.799 121.224 120.400 0.041 0.000 2.382 77 D HA 0.074 4.714 4.640 -0.000 0.000 0.245 77 D C 0.405 176.734 176.300 0.047 0.000 1.120 77 D CA 0.140 54.172 54.000 0.053 0.000 0.890 77 D CB 0.780 41.609 40.800 0.049 0.000 1.201 77 D HN 0.034 nan 8.370 nan 0.000 0.433 78 T N -0.767 113.823 114.554 0.060 0.000 2.898 78 T HA 0.052 4.402 4.350 -0.000 0.000 0.301 78 T C 0.898 175.588 174.700 -0.016 0.000 1.049 78 T CA -0.757 61.359 62.100 0.026 0.000 1.095 78 T CB 0.873 69.757 68.868 0.027 0.000 0.976 78 T HN 0.091 nan 8.240 nan 0.000 0.539 79 D N 1.516 121.873 120.400 -0.072 0.000 2.149 79 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 79 D C 2.152 178.407 176.300 -0.074 0.000 1.001 79 D CA 1.711 55.649 54.000 -0.103 0.000 0.849 79 D CB -0.604 40.087 40.800 -0.182 0.000 0.939 79 D HN 0.736 nan 8.370 nan 0.000 0.449 80 T N 0.523 115.030 114.554 -0.079 0.000 2.821 80 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 80 T C 1.973 176.672 174.700 -0.002 0.000 1.046 80 T CA 0.909 62.974 62.100 -0.060 0.000 1.139 80 T CB -0.096 68.721 68.868 -0.086 0.000 0.871 80 T HN 0.247 nan 8.240 nan 0.000 0.454 81 Q N 0.106 119.937 119.800 0.051 0.000 2.084 81 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 81 Q C 2.287 178.398 176.000 0.185 0.000 0.978 81 Q CA 1.100 57.003 55.803 0.168 0.000 0.844 81 Q CB -0.303 28.548 28.738 0.188 0.000 0.898 81 Q HN 0.302 nan 8.270 nan 0.000 0.426 82 L N 0.613 121.894 121.223 0.096 0.000 1.994 82 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 82 L C 2.177 179.101 176.870 0.089 0.000 1.071 82 L CA 2.244 57.134 54.840 0.084 0.000 0.745 82 L CB -1.007 41.075 42.059 0.039 0.000 0.892 82 L HN 0.144 nan 8.230 nan 0.000 0.431 83 A N -0.686 122.163 122.820 0.049 0.000 1.908 83 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 83 A C 2.267 179.887 177.584 0.061 0.000 1.181 83 A CA 2.086 54.149 52.037 0.044 0.000 0.627 83 A CB -1.111 17.887 19.000 -0.004 0.000 0.818 83 A HN 0.515 nan 8.150 nan 0.000 0.445 84 L N -0.320 120.931 121.223 0.047 0.000 2.017 84 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 84 L C 2.506 179.473 176.870 0.162 0.000 1.073 84 L CA 2.723 57.573 54.840 0.017 0.000 0.745 84 L CB -0.841 41.105 42.059 -0.190 0.000 0.894 84 L HN 0.593 nan 8.230 nan 0.000 0.432 85 Q N -1.026 118.956 119.800 0.303 0.000 2.084 85 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 85 Q C 2.050 178.153 176.000 0.171 0.000 0.978 85 Q CA 1.700 57.678 55.803 0.293 0.000 0.844 85 Q CB -0.008 28.852 28.738 0.203 0.000 0.898 85 Q HN 0.513 nan 8.270 nan 0.000 0.426 86 E N 0.144 120.429 120.200 0.142 0.000 2.058 86 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 86 E C 1.848 178.542 176.600 0.156 0.000 0.997 86 E CA 1.293 57.771 56.400 0.131 0.000 0.801 86 E CB -0.360 29.416 29.700 0.128 0.000 0.746 86 E HN 0.476 nan 8.360 nan 0.000 0.450 87 A N 0.943 123.864 122.820 0.168 0.000 1.930 87 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 87 A C 2.376 180.074 177.584 0.189 0.000 1.175 87 A CA 0.887 53.046 52.037 0.202 0.000 0.627 87 A CB -0.642 18.448 19.000 0.149 0.000 0.815 87 A HN 0.182 nan 8.150 nan 0.000 0.443 88 L N -0.616 120.697 121.223 0.150 0.000 2.275 88 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 88 L C 2.787 179.728 176.870 0.119 0.000 1.119 88 L CA 1.369 56.295 54.840 0.143 0.000 0.790 88 L CB -0.294 41.856 42.059 0.152 0.000 0.919 88 L HN 0.610 nan 8.230 nan 0.000 0.443 89 Q N 0.240 120.105 119.800 0.109 0.000 2.170 89 Q HA -0.211 4.129 4.340 -0.000 0.000 0.203 89 Q C 2.128 178.137 176.000 0.015 0.000 0.976 89 Q CA 1.445 57.284 55.803 0.060 0.000 0.858 89 Q CB 0.183 28.956 28.738 0.059 0.000 0.907 89 Q HN 0.414 nan 8.270 nan 0.000 0.433 90 R N -1.609 118.916 120.500 0.040 0.000 2.223 90 R HA 0.117 4.457 4.340 -0.000 0.000 0.198 90 R C -0.165 175.897 176.300 -0.398 0.000 0.984 90 R CA 0.309 56.335 56.100 -0.124 0.000 1.018 90 R CB 0.658 30.949 30.300 -0.015 0.000 0.945 90 R HN 0.077 nan 8.270 nan 0.000 0.479 91 F N -0.258 119.616 119.950 -0.125 0.000 2.708 91 F HA 0.310 4.837 4.527 0.000 0.000 0.344 91 F C -1.965 173.806 175.800 -0.048 0.000 1.447 91 F CA -1.864 56.072 58.000 -0.107 0.000 1.140 91 F CB 1.888 40.806 39.000 -0.136 0.000 1.657 91 F HN -0.167 nan 8.300 nan 0.000 0.598 92 P HA -0.090 nan 4.420 nan 0.000 0.234 92 P C 0.567 177.905 177.300 0.063 0.000 1.167 92 P CA 1.292 64.428 63.100 0.061 0.000 0.763 92 P CB 0.220 31.933 31.700 0.023 0.000 0.835 93 Q N -1.669 118.173 119.800 0.070 0.000 2.189 93 Q HA 0.338 4.677 4.340 -0.000 0.000 0.223 93 Q C 0.414 176.453 176.000 0.064 0.000 0.828 93 Q CA -0.374 55.462 55.803 0.055 0.000 0.967 93 Q CB 0.781 29.542 28.738 0.039 0.000 1.139 93 Q HN 0.086 nan 8.270 nan 0.000 0.497 94 A N 1.304 124.181 122.820 0.096 0.000 2.322 94 A HA 0.230 4.550 4.320 -0.000 0.000 0.269 94 A C 0.030 177.632 177.584 0.030 0.000 1.094 94 A CA -0.327 51.757 52.037 0.078 0.000 0.807 94 A CB 0.667 19.733 19.000 0.109 0.000 1.047 94 A HN 0.212 nan 8.150 nan 0.000 0.487 98 I N 5.145 125.616 120.570 -0.164 0.000 2.328 98 I HA 0.546 4.716 4.170 -0.000 0.000 0.287 98 I C 0.318 176.347 176.117 -0.147 0.000 1.012 98 I CA -0.906 60.297 61.300 -0.162 0.000 1.195 98 I CB 0.849 38.777 38.000 -0.119 0.000 1.350 98 I HN 0.597 nan 8.210 nan 0.000 0.464 99 I N 1.861 122.312 120.570 -0.199 0.000 2.863 99 I HA 0.879 5.049 4.170 -0.000 0.000 0.311 99 I C 0.964 177.067 176.117 -0.023 0.000 1.026 99 I CA -0.509 60.694 61.300 -0.160 0.000 1.077 99 I CB 1.990 39.765 38.000 -0.375 0.000 1.262 99 I HN 0.722 nan 8.210 nan 0.000 0.461 100 G N 2.697 111.596 108.800 0.164 0.000 2.159 100 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.256 100 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.256 100 G C 0.500 175.487 174.900 0.145 0.000 0.977 100 G CA 0.125 45.412 45.100 0.313 0.000 0.652 100 G HN 1.415 nan 8.290 nan 0.000 0.531 101 A N 0.879 123.739 122.820 0.066 0.000 3.135 101 A HA 0.640 4.960 4.320 -0.000 0.000 0.253 101 A C 1.534 179.136 177.584 0.031 0.000 1.638 101 A CA 1.461 53.510 52.037 0.019 0.000 1.295 101 A CB -0.605 18.386 19.000 -0.015 0.000 1.106 101 A HN 1.403 nan 8.150 nan 0.000 0.648 102 T N -5.000 109.586 114.554 0.053 0.000 3.091 102 T HA 0.216 4.566 4.350 -0.000 0.000 0.277 102 T C 1.601 176.324 174.700 0.038 0.000 0.996 102 T CA 0.746 62.875 62.100 0.047 0.000 0.897 102 T CB 0.259 69.166 68.868 0.064 0.000 1.109 102 T HN 0.433 nan 8.240 nan 0.000 0.534 103 G N 1.772 110.597 108.800 0.041 0.000 2.532 103 G HA2 0.183 4.143 3.960 -0.000 0.000 0.222 103 G HA3 0.183 4.143 3.960 -0.000 0.000 0.222 103 G C 1.436 176.360 174.900 0.040 0.000 1.102 103 G CA 0.499 45.625 45.100 0.043 0.000 0.742 103 G HN 1.500 nan 8.290 nan 0.000 0.577 104 G N -1.375 107.446 108.800 0.036 0.000 2.213 104 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.226 104 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.226 104 G C 0.463 175.375 174.900 0.021 0.000 0.992 104 G CA 0.198 45.311 45.100 0.023 0.000 0.632 104 G HN 0.664 nan 8.290 nan 0.000 0.511 105 R N 0.490 121.017 120.500 0.046 0.000 2.234 105 R HA 0.609 4.949 4.340 -0.000 0.000 0.324 105 R C 1.767 178.066 176.300 -0.001 0.000 1.054 105 R CA -0.377 55.736 56.100 0.023 0.000 0.912 105 R CB 0.386 30.715 30.300 0.048 0.000 1.030 105 R HN 0.300 nan 8.270 nan 0.000 0.455 106 I N 2.336 122.883 120.570 -0.038 0.000 2.617 106 I HA -0.195 3.975 4.170 -0.000 0.000 0.256 106 I C 1.264 177.325 176.117 -0.094 0.000 1.167 106 I CA 0.601 61.866 61.300 -0.058 0.000 1.469 106 I CB -0.272 37.697 38.000 -0.052 0.000 1.098 106 I HN 0.674 nan 8.210 nan 0.000 0.436 107 D N 0.522 120.854 120.400 -0.113 0.000 2.123 107 D HA -0.264 4.376 4.640 -0.000 0.000 0.196 107 D C 1.857 178.085 176.300 -0.120 0.000 0.992 107 D CA 1.837 55.753 54.000 -0.141 0.000 0.833 107 D CB -0.856 39.834 40.800 -0.184 0.000 0.954 107 D HN 0.457 nan 8.370 nan 0.000 0.455 108 H N -0.656 118.382 119.070 -0.054 0.000 2.395 108 H HA 0.049 4.605 4.556 -0.000 0.000 0.299 108 H C 2.082 177.358 175.328 -0.087 0.000 1.070 108 H CA 0.643 56.659 56.048 -0.053 0.000 1.356 108 H CB 0.059 29.802 29.762 -0.032 0.000 1.401 108 H HN 0.053 nan 8.280 nan 0.000 0.524 109 L N 0.920 122.155 121.223 0.020 0.000 1.971 109 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 109 L C 1.863 178.624 176.870 -0.181 0.000 1.072 109 L CA 1.675 56.478 54.840 -0.062 0.000 0.758 109 L CB -0.607 41.410 42.059 -0.071 0.000 0.889 109 L HN 0.248 nan 8.230 nan 0.000 0.433 110 L N -0.618 120.410 121.223 -0.325 0.000 2.201 110 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 110 L C 2.692 179.208 176.870 -0.591 0.000 1.105 110 L CA 0.860 55.247 54.840 -0.755 0.000 0.775 110 L CB -1.031 40.403 42.059 -1.040 0.000 0.913 110 L HN 0.428 nan 8.230 nan 0.000 0.440 111 A N 0.664 123.372 122.820 -0.186 0.000 1.883 111 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 111 A C 2.115 179.728 177.584 0.050 0.000 1.186 111 A CA 2.132 54.195 52.037 0.043 0.000 0.624 111 A CB -0.520 18.565 19.000 0.142 0.000 0.822 111 A HN 0.429 nan 8.150 nan 0.000 0.444 112 N N -0.394 118.299 118.700 -0.013 0.000 2.109 112 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 112 N C 1.526 177.039 175.510 0.004 0.000 1.034 112 N CA 1.355 54.401 53.050 -0.007 0.000 0.846 112 N CB -0.668 37.806 38.487 -0.021 0.000 1.010 112 N HN 0.362 nan 8.380 nan 0.000 0.425 113 L N -0.122 121.065 121.223 -0.059 0.000 2.349 113 L HA -0.083 4.257 4.340 -0.000 0.000 0.220 113 L C 0.665 177.619 176.870 0.140 0.000 1.130 113 L CA 1.176 56.028 54.840 0.020 0.000 0.791 113 L CB -0.326 41.628 42.059 -0.175 0.000 0.918 113 L HN 0.272 nan 8.230 nan 0.000 0.444 114 W N -1.616 119.763 121.300 0.131 0.000 2.991 114 W HA 0.279 4.939 4.660 -0.000 0.000 0.391 114 W C 1.614 178.197 176.519 0.106 0.000 1.054 114 W CA -0.750 56.724 57.345 0.216 0.000 1.856 114 W CB -0.634 29.047 29.460 0.368 0.000 1.132 114 W HN 0.122 nan 8.180 nan 0.000 0.601 115 L N 2.164 123.463 121.223 0.126 0.000 1.978 115 L HA -0.234 4.106 4.340 -0.000 0.000 0.218 115 L C 0.239 177.160 176.870 0.085 0.000 1.075 115 L CA 1.992 56.879 54.840 0.078 0.000 0.767 115 L CB -1.912 40.048 42.059 -0.164 0.000 0.890 115 L HN -0.228 nan 8.230 nan 0.000 0.434 116 P HA -0.237 nan 4.420 nan 0.000 0.218 116 P C 1.482 178.739 177.300 -0.072 0.000 1.146 116 P CA 1.714 64.661 63.100 -0.255 0.000 0.820 116 P CB -0.205 31.093 31.700 -0.670 0.000 0.778 117 F N 0.631 120.604 119.950 0.038 0.000 2.216 117 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 117 F C 1.410 177.241 175.800 0.053 0.000 1.085 117 F CA 0.466 58.494 58.000 0.047 0.000 1.326 117 F CB -1.135 37.884 39.000 0.031 0.000 1.027 117 F HN -0.050 nan 8.300 nan 0.000 0.497 118 E N 1.508 121.876 120.200 0.280 0.000 2.415 118 E HA -0.050 4.300 4.350 -0.000 0.000 0.263 118 E C -1.709 174.911 176.600 0.033 0.000 0.995 118 E CA -1.281 55.198 56.400 0.131 0.000 0.915 118 E CB 0.161 29.918 29.700 0.096 0.000 0.951 118 E HN 0.061 nan 8.360 nan 0.000 0.449 119 P HA -0.226 nan 4.420 nan 0.000 0.218 119 P C 1.138 178.391 177.300 -0.078 0.000 1.146 119 P CA 1.343 64.430 63.100 -0.021 0.000 0.813 119 P CB 0.026 31.709 31.700 -0.028 0.000 0.778 120 R N -2.006 118.361 120.500 -0.222 0.000 2.323 120 R HA 0.080 4.420 4.340 -0.000 0.000 0.198 120 R C 0.612 176.706 176.300 -0.344 0.000 0.988 120 R CA 0.966 56.864 56.100 -0.338 0.000 1.041 120 R CB -0.530 29.460 30.300 -0.516 0.000 0.926 120 R HN 0.140 nan 8.270 nan 0.000 0.476 121 F N 0.035 119.990 119.950 0.007 0.000 2.834 121 F HA 0.275 4.802 4.527 0.000 0.000 0.332 121 F C 2.223 178.007 175.800 -0.026 0.000 1.056 121 F CA -0.788 57.204 58.000 -0.013 0.000 1.178 121 F CB -0.292 38.690 39.000 -0.030 0.000 1.037 121 F HN -0.111 nan 8.300 nan 0.000 0.580 122 Q N 0.742 120.632 119.800 0.149 0.000 2.096 122 Q HA -0.196 4.144 4.340 -0.000 0.000 0.208 122 Q C 2.316 178.358 176.000 0.069 0.000 0.993 122 Q CA 2.062 57.916 55.803 0.085 0.000 0.862 122 Q CB -0.699 28.084 28.738 0.075 0.000 0.915 122 Q HN 0.500 nan 8.270 nan 0.000 0.416 123 G N -0.067 108.775 108.800 0.069 0.000 2.535 123 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.218 123 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.218 123 G C 0.969 175.903 174.900 0.057 0.000 1.122 123 G CA 1.129 46.262 45.100 0.056 0.000 0.769 123 G HN 0.375 nan 8.290 nan 0.000 0.549 124 V N -1.477 118.479 119.914 0.070 0.000 2.841 124 V HA 0.404 4.524 4.120 -0.000 0.000 0.363 124 V C 1.485 177.586 176.094 0.012 0.000 1.330 124 V CA -0.134 62.195 62.300 0.048 0.000 1.207 124 V CB -0.074 31.789 31.823 0.066 0.000 1.318 124 V HN 0.115 nan 8.190 nan 0.000 0.603 125 L N -1.887 119.335 121.223 -0.002 0.000 2.131 125 L HA 0.233 4.573 4.340 -0.000 0.000 0.210 125 L C 2.335 179.182 176.870 -0.037 0.000 1.092 125 L CA 1.569 56.383 54.840 -0.044 0.000 0.759 125 L CB -1.027 41.003 42.059 -0.048 0.000 0.903 125 L HN 0.324 nan 8.230 nan 0.000 0.435 126 R N 0.178 120.643 120.500 -0.059 0.000 2.285 126 R HA -0.012 4.327 4.340 -0.000 0.000 0.213 126 R C 1.993 178.244 176.300 -0.083 0.000 1.068 126 R CA 1.182 57.210 56.100 -0.120 0.000 1.004 126 R CB -0.451 29.802 30.300 -0.078 0.000 0.873 126 R HN 0.668 nan 8.270 nan 0.000 0.467 127 Q N -1.127 118.648 119.800 -0.042 0.000 2.356 127 Q HA 0.222 4.562 4.340 -0.000 0.000 0.205 127 Q C -0.332 175.646 176.000 -0.037 0.000 0.901 127 Q CA 0.091 55.876 55.803 -0.030 0.000 0.938 127 Q CB 0.786 29.518 28.738 -0.009 0.000 1.081 127 Q HN 0.226 nan 8.270 nan 0.000 0.517 128 I N 1.277 121.832 120.570 -0.026 0.000 2.336 128 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 128 I C -0.422 175.720 176.117 0.042 0.000 0.991 128 I CA -0.534 60.754 61.300 -0.020 0.000 1.227 128 I CB 1.176 39.130 38.000 -0.077 0.000 1.366 128 I HN -0.187 nan 8.210 nan 0.000 0.466 129 R N 5.582 126.076 120.500 -0.010 0.000 2.686 129 R HA 0.737 5.077 4.340 -0.000 0.000 0.283 129 R C -1.622 174.655 176.300 -0.038 0.000 0.978 129 R CA -0.552 55.529 56.100 -0.030 0.000 0.897 129 R CB 1.867 32.138 30.300 -0.049 0.000 1.192 129 R HN 0.485 nan 8.270 nan 0.000 0.457 130 L N 2.263 123.461 121.223 -0.042 0.000 2.362 130 L HA 0.686 5.026 4.340 -0.000 0.000 0.275 130 L C -0.961 175.878 176.870 -0.051 0.000 0.998 130 L CA -0.657 54.158 54.840 -0.043 0.000 0.820 130 L CB 2.021 44.072 42.059 -0.014 0.000 1.270 130 L HN 0.602 nan 8.230 nan 0.000 0.415 131 C N 1.098 120.370 119.300 -0.046 0.000 2.797 131 C HA 0.642 5.102 4.460 -0.000 0.000 0.306 131 C C -0.598 174.393 174.990 0.003 0.000 1.207 131 C CA -0.885 58.116 59.018 -0.028 0.000 1.507 131 C CB 1.906 29.625 27.740 -0.035 0.000 2.028 131 C HN 0.735 nan 8.230 nan 0.000 0.475 132 D N -0.681 119.733 120.400 0.023 0.000 2.477 132 D HA 0.436 5.076 4.640 -0.000 0.000 0.234 132 D C 0.930 177.269 176.300 0.065 0.000 1.048 132 D CA -0.784 53.249 54.000 0.054 0.000 0.959 132 D CB 1.159 41.982 40.800 0.038 0.000 1.408 132 D HN 0.489 nan 8.370 nan 0.000 0.496 133 R N 0.148 120.700 120.500 0.087 0.000 2.140 133 R HA -0.223 4.117 4.340 -0.000 0.000 0.250 133 R C 1.033 177.365 176.300 0.053 0.000 1.150 133 R CA 1.971 58.115 56.100 0.075 0.000 0.966 133 R CB 0.124 30.464 30.300 0.066 0.000 0.869 133 R HN 0.505 nan 8.270 nan 0.000 0.445 134 Q N -1.237 118.591 119.800 0.047 0.000 2.317 134 Q HA 0.179 4.519 4.340 -0.000 0.000 0.220 134 Q C -0.343 175.683 176.000 0.043 0.000 0.873 134 Q CA -0.038 55.793 55.803 0.047 0.000 0.936 134 Q CB 0.944 29.709 28.738 0.044 0.000 1.105 134 Q HN 0.259 nan 8.270 nan 0.000 0.520 135 N N 0.271 118.989 118.700 0.030 0.000 2.242 135 N HA 0.293 5.033 4.740 -0.000 0.000 0.292 135 N C -1.590 173.919 175.510 -0.001 0.000 1.125 135 N CA -0.123 52.935 53.050 0.014 0.000 0.783 135 N CB 2.348 40.835 38.487 -0.000 0.000 1.558 135 N HN -0.157 nan 8.380 nan 0.000 0.472 136 S N 1.685 117.375 115.700 -0.016 0.000 2.668 136 S HA 0.591 5.061 4.470 -0.000 0.000 0.277 136 S C -1.303 173.253 174.600 -0.073 0.000 1.170 136 S CA -0.613 57.566 58.200 -0.034 0.000 0.994 136 S CB 0.260 63.451 63.200 -0.016 0.000 1.051 136 S HN 0.405 nan 8.310 nan 0.000 0.484 137 I N 4.082 124.581 120.570 -0.119 0.000 2.406 137 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 137 I C -0.041 175.888 176.117 -0.315 0.000 0.999 137 I CA -0.518 60.644 61.300 -0.231 0.000 1.124 137 I CB 1.984 39.825 38.000 -0.264 0.000 1.289 137 I HN 0.524 nan 8.210 nan 0.000 0.441 138 Q N 4.414 123.993 119.800 -0.368 0.000 2.394 138 Q HA 0.528 4.868 4.340 -0.000 0.000 0.273 138 Q C -1.779 173.898 176.000 -0.539 0.000 1.089 138 Q CA -0.894 54.690 55.803 -0.365 0.000 0.812 138 Q CB 3.227 31.866 28.738 -0.165 0.000 1.353 138 Q HN 0.444 nan 8.270 nan 0.000 0.438 139 Y N 0.497 120.631 120.300 -0.278 0.000 2.409 139 Y HA 0.478 5.028 4.550 0.000 0.000 0.339 139 Y C -0.955 174.693 175.900 -0.421 0.000 1.033 139 Y CA -0.509 57.467 58.100 -0.207 0.000 1.094 139 Y CB 1.259 39.631 38.460 -0.146 0.000 1.210 139 Y HN 0.463 nan 8.280 nan 0.000 0.456 140 Y N 0.691 121.136 120.300 0.243 0.000 2.421 140 Y HA 0.686 5.236 4.550 -0.000 0.000 0.339 140 Y C 0.027 176.173 175.900 0.409 0.000 0.996 140 Y CA -1.247 56.992 58.100 0.232 0.000 1.046 140 Y CB 1.757 40.431 38.460 0.356 0.000 1.226 140 Y HN 0.726 nan 8.280 nan 0.000 0.445 141 A N 3.628 126.696 122.820 0.414 0.000 2.252 141 A HA 0.747 5.067 4.320 -0.000 0.000 0.305 141 A C -2.736 174.942 177.584 0.157 0.000 1.097 141 A CA -2.117 50.134 52.037 0.357 0.000 0.849 141 A CB 0.069 19.184 19.000 0.192 0.000 1.142 141 A HN 0.492 nan 8.150 nan 0.000 0.499 142 P HA 0.314 nan 4.420 nan 0.000 0.260 142 P C 0.397 177.414 177.300 -0.472 0.000 1.185 142 P CA 1.388 63.981 63.100 -0.846 0.000 0.763 142 P CB 0.433 31.931 31.700 -0.338 0.000 0.776 143 G N 1.444 109.839 108.800 -0.676 0.000 2.435 143 G HA2 0.476 4.435 3.960 -0.000 0.000 0.296 143 G HA3 0.476 4.435 3.960 -0.000 0.000 0.296 143 G C -1.581 172.704 174.900 -1.025 0.000 1.240 143 G CA -0.430 44.254 45.100 -0.694 0.000 0.872 143 G HN 0.285 nan 8.290 nan 0.000 0.480 144 S N -0.544 114.370 115.700 -1.309 0.000 2.557 144 S HA 0.799 5.269 4.470 -0.000 0.000 0.291 144 S C -1.762 172.139 174.600 -1.165 0.000 1.116 144 S CA -0.367 57.234 58.200 -0.998 0.000 0.992 144 S CB 1.369 64.267 63.200 -0.503 0.000 1.028 144 S HN 0.493 nan 8.310 nan 0.000 0.484 145 Y N 1.348 121.384 120.300 -0.440 0.000 2.562 145 Y HA 0.607 5.157 4.550 -0.000 0.000 0.345 145 Y C -0.042 175.784 175.900 -0.123 0.000 1.045 145 Y CA -1.464 56.449 58.100 -0.312 0.000 1.028 145 Y CB 1.082 39.216 38.460 -0.544 0.000 1.297 145 Y HN 0.665 nan 8.280 nan 0.000 0.463 146 I N -0.289 120.396 120.570 0.192 0.000 2.412 146 I HA 0.785 4.955 4.170 -0.000 0.000 0.296 146 I C -1.145 175.135 176.117 0.272 0.000 0.987 146 I CA -1.103 60.318 61.300 0.201 0.000 1.180 146 I CB 1.657 39.743 38.000 0.144 0.000 1.340 146 I HN 0.268 nan 8.210 nan 0.000 0.455 147 V N 6.218 126.322 119.914 0.317 0.000 2.284 147 V HA 0.356 4.476 4.120 -0.000 0.000 0.274 147 V C -2.312 173.979 176.094 0.329 0.000 1.023 147 V CA -1.530 60.980 62.300 0.351 0.000 0.808 147 V CB 0.904 32.961 31.823 0.390 0.000 1.035 147 V HN 0.680 nan 8.190 nan 0.000 0.445 148 P HA 0.150 nan 4.420 nan 0.000 0.271 148 P C -0.249 176.986 177.300 -0.108 0.000 1.220 148 P CA -0.281 62.847 63.100 0.048 0.000 0.768 148 P CB 0.582 32.300 31.700 0.031 0.000 0.848 149 K N 3.437 123.562 120.400 -0.459 0.000 2.401 149 K HA 0.038 4.358 4.320 -0.000 0.000 0.278 149 K C -0.160 176.213 176.600 -0.379 0.000 1.018 149 K CA -0.019 55.744 56.287 -0.874 0.000 0.981 149 K CB 0.322 31.998 32.500 -1.373 0.000 0.933 149 K HN 0.444 nan 8.250 nan 0.000 0.477 150 E N 5.443 125.488 120.200 -0.258 0.000 2.259 150 E HA 0.035 4.385 4.350 -0.000 0.000 0.281 150 E C -1.847 174.669 176.600 -0.141 0.000 1.037 150 E CA -1.973 54.345 56.400 -0.136 0.000 0.854 150 E CB 1.073 30.736 29.700 -0.061 0.000 1.051 150 E HN 0.491 nan 8.360 nan 0.000 0.409 151 P HA -0.204 nan 4.420 nan 0.000 0.216 151 P C 0.815 178.070 177.300 -0.074 0.000 1.150 151 P CA 1.230 64.272 63.100 -0.097 0.000 0.837 151 P CB 0.143 31.801 31.700 -0.070 0.000 0.786 152 D N -1.739 118.629 120.400 -0.053 0.000 2.340 152 D HA -0.030 4.610 4.640 -0.000 0.000 0.220 152 D C 0.182 176.462 176.300 -0.033 0.000 1.039 152 D CA 0.456 54.435 54.000 -0.035 0.000 0.866 152 D CB -0.012 40.779 40.800 -0.016 0.000 0.913 152 D HN 0.046 nan 8.370 nan 0.000 0.523 153 K N 0.664 121.037 120.400 -0.044 0.000 2.156 153 K HA 0.311 4.631 4.320 -0.000 0.000 0.254 153 K C 0.525 177.087 176.600 -0.063 0.000 0.950 153 K CA -0.467 55.805 56.287 -0.024 0.000 0.849 153 K CB 2.159 34.670 32.500 0.018 0.000 1.100 153 K HN 0.016 nan 8.250 nan 0.000 0.434 154 E N 0.473 120.587 120.200 -0.143 0.000 2.372 154 E HA 0.061 4.411 4.350 -0.000 0.000 0.201 154 E C -0.345 176.004 176.600 -0.417 0.000 0.938 154 E CA 0.430 56.599 56.400 -0.384 0.000 0.944 154 E CB 0.297 29.551 29.700 -0.742 0.000 0.937 154 E HN 0.376 nan 8.360 nan 0.000 0.495 155 Y N 0.149 120.516 120.300 0.110 0.000 2.549 155 Y HA 0.525 5.075 4.550 -0.000 0.000 0.339 155 Y C -0.462 175.476 175.900 0.063 0.000 1.053 155 Y CA -1.373 56.775 58.100 0.081 0.000 1.105 155 Y CB 1.363 39.847 38.460 0.041 0.000 1.258 155 Y HN -0.109 nan 8.280 nan 0.000 0.478 156 L N 1.730 123.031 121.223 0.130 0.000 2.381 156 L HA 0.976 5.316 4.340 -0.000 0.000 0.268 156 L C -1.252 175.539 176.870 -0.133 0.000 0.997 156 L CA -0.757 54.020 54.840 -0.106 0.000 0.818 156 L CB 1.822 43.602 42.059 -0.466 0.000 1.310 156 L HN 0.708 nan 8.230 nan 0.000 0.416 157 A N 3.400 126.050 122.820 -0.283 0.000 2.488 157 A HA 0.685 5.005 4.320 -0.000 0.000 0.298 157 A C -2.092 175.218 177.584 -0.457 0.000 1.044 157 A CA -0.346 51.561 52.037 -0.217 0.000 0.693 157 A CB 0.953 19.888 19.000 -0.108 0.000 1.272 157 A HN 0.581 nan 8.150 nan 0.000 0.402 158 Y N 0.830 121.074 120.300 -0.094 0.000 2.478 158 Y HA 0.383 4.933 4.550 -0.000 0.000 0.329 158 Y C 0.016 175.914 175.900 -0.003 0.000 0.967 158 Y CA -0.446 57.568 58.100 -0.143 0.000 1.255 158 Y CB 1.407 39.713 38.460 -0.257 0.000 1.103 158 Y HN 0.642 nan 8.280 nan 0.000 0.497 159 C N 3.327 122.650 119.300 0.038 0.000 2.225 159 C HA 0.348 4.808 4.460 -0.000 0.000 0.328 159 C C 0.255 175.288 174.990 0.071 0.000 1.187 159 C CA -1.144 57.902 59.018 0.046 0.000 1.665 159 C CB -1.274 26.473 27.740 0.011 0.000 2.253 159 C HN 0.856 nan 8.230 nan 0.000 0.497 160 C N 4.837 124.185 119.300 0.079 0.000 2.442 160 C HA 0.154 4.614 4.460 -0.000 0.000 0.362 160 C C 1.813 176.883 174.990 0.134 0.000 1.242 160 C CA -0.367 58.695 59.018 0.074 0.000 1.741 160 C CB -1.114 26.657 27.740 0.053 0.000 2.378 160 C HN 0.901 nan 8.230 nan 0.000 0.549 161 L N 2.687 124.033 121.223 0.205 0.000 2.313 161 L HA 0.039 4.379 4.340 -0.000 0.000 0.214 161 L C 1.546 178.602 176.870 0.309 0.000 1.119 161 L CA 0.957 55.997 54.840 0.334 0.000 0.809 161 L CB -0.558 41.776 42.059 0.459 0.000 0.933 161 L HN 0.855 nan 8.230 nan 0.000 0.449 162 T N -4.515 110.185 114.554 0.243 0.000 2.865 162 T HA 0.485 4.835 4.350 -0.000 0.000 0.294 162 T C -2.862 171.912 174.700 0.123 0.000 1.119 162 T CA -2.268 59.942 62.100 0.184 0.000 1.007 162 T CB 1.774 70.781 68.868 0.232 0.000 1.225 162 T HN -0.345 nan 8.240 nan 0.000 0.515 163 P HA 0.288 nan 4.420 nan 0.000 0.261 163 P C -0.733 176.617 177.300 0.084 0.000 1.183 163 P CA -0.237 62.904 63.100 0.068 0.000 0.761 163 P CB 0.282 32.027 31.700 0.075 0.000 0.785 164 V N 4.098 124.046 119.914 0.057 0.000 2.732 164 V HA 0.325 4.445 4.120 -0.000 0.000 0.310 164 V C 0.378 176.529 176.094 0.094 0.000 1.053 164 V CA -0.485 61.865 62.300 0.084 0.000 0.957 164 V CB 1.829 33.641 31.823 -0.018 0.000 1.018 164 V HN 0.487 nan 8.190 nan 0.000 0.452 165 E N 2.309 122.604 120.200 0.157 0.000 2.222 165 E HA 0.361 4.711 4.350 -0.000 0.000 0.267 165 E C -0.486 176.199 176.600 0.141 0.000 0.884 165 E CA -0.697 55.776 56.400 0.123 0.000 0.764 165 E CB 1.226 30.992 29.700 0.110 0.000 1.169 165 E HN 0.689 nan 8.360 nan 0.000 0.413 166 N N 2.258 121.008 118.700 0.083 0.000 2.671 166 N HA -0.201 4.539 4.740 -0.000 0.000 0.261 166 N C -1.623 173.943 175.510 0.094 0.000 1.053 166 N CA 0.146 53.235 53.050 0.066 0.000 0.732 166 N CB -0.745 37.776 38.487 0.056 0.000 0.887 166 N HN 0.320 nan 8.380 nan 0.000 0.546 167 L N 1.553 122.808 121.223 0.053 0.000 2.282 167 L HA 0.504 4.844 4.340 -0.000 0.000 0.287 167 L C -0.143 176.702 176.870 -0.043 0.000 1.075 167 L CA -0.045 54.816 54.840 0.035 0.000 0.839 167 L CB 0.621 42.637 42.059 -0.072 0.000 1.219 167 L HN 0.266 nan 8.230 nan 0.000 0.434 168 T N 6.541 121.095 114.554 -0.001 0.000 2.859 168 T HA 0.631 4.981 4.350 -0.000 0.000 0.281 168 T C -0.761 173.907 174.700 -0.053 0.000 1.005 168 T CA -0.435 61.639 62.100 -0.045 0.000 1.025 168 T CB 1.359 70.211 68.868 -0.028 0.000 0.977 168 T HN 0.626 nan 8.240 nan 0.000 0.458 169 L N 2.629 123.791 121.223 -0.103 0.000 2.661 169 L HA 0.604 4.944 4.340 -0.000 0.000 0.263 169 L C -1.238 175.583 176.870 -0.081 0.000 0.956 169 L CA -0.724 54.031 54.840 -0.141 0.000 0.918 169 L CB 1.126 42.932 42.059 -0.422 0.000 1.280 169 L HN 0.457 nan 8.230 nan 0.000 0.416 170 R N 3.163 123.655 120.500 -0.013 0.000 3.006 170 R HA 0.612 4.952 4.340 -0.000 0.000 0.235 170 R C 0.098 176.416 176.300 0.030 0.000 1.362 170 R CA -0.698 55.403 56.100 0.002 0.000 1.067 170 R CB 0.904 31.208 30.300 0.006 0.000 1.396 170 R HN 0.709 nan 8.270 nan 0.000 0.504 171 R N -0.666 119.851 120.500 0.028 0.000 3.932 171 R HA -0.143 4.197 4.340 -0.000 0.000 0.318 171 R C -0.274 176.047 176.300 0.036 0.000 1.219 171 R CA 1.000 57.128 56.100 0.047 0.000 0.889 171 R CB -1.841 28.511 30.300 0.086 0.000 1.309 171 R HN 0.515 nan 8.270 nan 0.000 0.537 172 S N 0.289 115.988 115.700 -0.001 0.000 2.758 172 S HA 0.293 4.763 4.470 -0.000 0.000 0.292 172 S C 0.946 175.515 174.600 -0.052 0.000 1.131 172 S CA -1.043 57.135 58.200 -0.036 0.000 0.997 172 S CB 1.902 65.096 63.200 -0.010 0.000 1.111 172 S HN 0.143 nan 8.310 nan 0.000 0.552 173 K N 0.268 120.616 120.400 -0.088 0.000 2.469 173 K HA 0.151 4.471 4.320 -0.000 0.000 0.201 173 K C -1.417 174.862 176.600 -0.535 0.000 1.028 173 K CA 0.321 56.452 56.287 -0.261 0.000 1.170 173 K CB -0.067 32.275 32.500 -0.263 0.000 0.874 173 K HN 0.589 nan 8.250 nan 0.000 0.507 174 Y N -0.694 119.599 120.300 -0.012 0.000 2.465 174 Y HA 0.295 4.845 4.550 -0.000 0.000 0.323 174 Y C -0.779 175.088 175.900 -0.055 0.000 1.191 174 Y CA -0.920 57.168 58.100 -0.019 0.000 1.082 174 Y CB 1.192 39.652 38.460 -0.001 0.000 1.334 174 Y HN -0.215 nan 8.280 nan 0.000 0.449 175 L N 4.041 125.324 121.223 0.100 0.000 2.341 175 L HA 0.778 5.118 4.340 -0.000 0.000 0.267 175 L C -0.952 175.873 176.870 -0.076 0.000 1.009 175 L CA -1.060 53.771 54.840 -0.016 0.000 0.819 175 L CB 2.359 44.407 42.059 -0.018 0.000 1.323 175 L HN 0.463 nan 8.230 nan 0.000 0.425 176 L N 0.725 121.854 121.223 -0.157 0.000 2.333 176 L HA 0.761 5.101 4.340 -0.000 0.000 0.263 176 L C -0.395 176.399 176.870 -0.127 0.000 1.014 176 L CA -0.517 54.213 54.840 -0.184 0.000 0.820 176 L CB 2.414 44.268 42.059 -0.342 0.000 1.352 176 L HN 0.632 nan 8.230 nan 0.000 0.421 177 T N -0.361 114.137 114.554 -0.092 0.000 3.293 177 T HA 0.286 4.636 4.350 -0.000 0.000 0.320 177 T C -0.239 174.435 174.700 -0.044 0.000 0.995 177 T CA -0.502 61.561 62.100 -0.061 0.000 1.041 177 T CB 0.443 69.286 68.868 -0.042 0.000 1.058 177 T HN 0.715 nan 8.240 nan 0.000 0.453 178 N N 1.356 120.035 118.700 -0.035 0.000 2.747 178 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 178 N C -0.212 175.289 175.510 -0.016 0.000 1.107 178 N CA 0.759 53.800 53.050 -0.016 0.000 0.707 178 N CB -0.665 37.815 38.487 -0.012 0.000 1.054 178 N HN 0.843 nan 8.380 nan 0.000 0.555 179 Q N 1.625 121.404 119.800 -0.036 0.000 2.297 179 Q HA 0.193 4.533 4.340 -0.000 0.000 0.267 179 Q C -0.864 175.129 176.000 -0.011 0.000 1.006 179 Q CA 0.301 56.080 55.803 -0.039 0.000 0.896 179 Q CB 0.599 29.276 28.738 -0.102 0.000 1.186 179 Q HN 0.021 nan 8.270 nan 0.000 0.392 180 D N 2.552 122.953 120.400 0.001 0.000 2.256 180 D HA 0.308 4.948 4.640 -0.000 0.000 0.250 180 D C -1.068 175.227 176.300 -0.008 0.000 1.093 180 D CA -0.167 53.839 54.000 0.009 0.000 0.882 180 D CB 1.341 42.151 40.800 0.016 0.000 1.185 180 D HN 0.273 nan 8.370 nan 0.000 0.437 181 V N 5.321 125.224 119.914 -0.018 0.000 2.325 181 V HA 0.203 4.323 4.120 -0.000 0.000 0.280 181 V C -1.729 174.278 176.094 -0.146 0.000 1.016 181 V CA -1.255 60.993 62.300 -0.086 0.000 0.818 181 V CB 1.751 33.571 31.823 -0.005 0.000 1.019 181 V HN 0.427 nan 8.190 nan 0.000 0.434 182 P HA 0.063 nan 4.420 nan 0.000 0.229 182 P C -0.518 176.814 177.300 0.054 0.000 1.160 182 P CA 0.892 63.956 63.100 -0.061 0.000 0.777 182 P CB 0.001 31.741 31.700 0.067 0.000 0.814 183 Y N -6.276 114.041 120.300 0.030 0.000 2.713 183 Y HA 0.619 5.169 4.550 -0.000 0.000 0.335 183 Y C -3.170 172.743 175.900 0.022 0.000 1.222 183 Y CA -3.788 54.325 58.100 0.022 0.000 1.061 183 Y CB -0.728 37.737 38.460 0.007 0.000 1.314 183 Y HN -0.425 nan 8.280 nan 0.000 0.453 184 P HA 0.082 nan 4.420 nan 0.000 0.257 184 P C -0.753 176.596 177.300 0.081 0.000 1.162 184 P CA 0.970 64.155 63.100 0.141 0.000 0.762 184 P CB 0.296 32.104 31.700 0.180 0.000 0.753 185 T N 1.638 116.159 114.554 -0.054 0.000 3.032 185 T HA 0.315 4.665 4.350 -0.000 0.000 0.312 185 T C -0.638 173.898 174.700 -0.273 0.000 1.078 185 T CA -0.533 61.427 62.100 -0.232 0.000 1.028 185 T CB 1.258 69.831 68.868 -0.492 0.000 1.091 185 T HN 0.085 nan 8.240 nan 0.000 0.457 186 S N 2.709 118.245 115.700 -0.272 0.000 2.488 186 S HA 0.392 4.862 4.470 -0.000 0.000 0.310 186 S C -0.817 173.647 174.600 -0.226 0.000 1.093 186 S CA -0.646 57.453 58.200 -0.169 0.000 1.129 186 S CB -0.337 62.813 63.200 -0.082 0.000 0.989 186 S HN 0.545 nan 8.310 nan 0.000 0.479 187 Y N 3.545 123.828 120.300 -0.028 0.000 2.620 187 Y HA 0.444 4.994 4.550 -0.000 0.000 0.352 187 Y C 0.851 176.728 175.900 -0.037 0.000 1.140 187 Y CA -0.283 57.796 58.100 -0.035 0.000 1.529 187 Y CB -0.182 38.272 38.460 -0.011 0.000 1.321 187 Y HN 0.697 nan 8.280 nan 0.000 0.501 188 A N 0.804 123.640 122.820 0.027 0.000 2.288 188 A HA 0.687 5.007 4.320 -0.000 0.000 0.328 188 A C 0.861 178.419 177.584 -0.044 0.000 1.123 188 A CA -0.289 51.733 52.037 -0.026 0.000 0.861 188 A CB 0.518 19.474 19.000 -0.073 0.000 1.272 188 A HN 0.691 nan 8.150 nan 0.000 0.490 189 S N -0.467 115.193 115.700 -0.066 0.000 3.380 189 S HA -0.156 4.314 4.470 -0.000 0.000 0.300 189 S C 0.380 175.065 174.600 0.143 0.000 1.255 189 S CA 0.984 59.143 58.200 -0.069 0.000 0.963 189 S CB -2.009 61.082 63.200 -0.180 0.000 1.106 189 S HN 0.949 nan 8.310 nan 0.000 0.629 190 N N 1.919 120.711 118.700 0.152 0.000 2.371 190 N HA 0.301 5.041 4.740 -0.000 0.000 0.243 190 N C 0.028 175.666 175.510 0.213 0.000 1.287 190 N CA 0.455 53.655 53.050 0.250 0.000 0.911 190 N CB 0.489 39.076 38.487 0.167 0.000 1.142 190 N HN 0.564 nan 8.380 nan 0.000 0.451 191 E N -0.029 120.256 120.200 0.143 0.000 2.369 191 E HA 0.305 4.655 4.350 -0.000 0.000 0.270 191 E C -0.895 175.671 176.600 -0.057 0.000 0.909 191 E CA -0.642 55.799 56.400 0.069 0.000 0.775 191 E CB 1.299 31.064 29.700 0.108 0.000 1.270 191 E HN 0.355 nan 8.360 nan 0.000 0.445 192 F N 1.861 121.831 119.950 0.034 0.000 2.443 192 F HA 0.149 4.676 4.527 -0.000 0.000 0.353 192 F C 1.573 177.374 175.800 0.003 0.000 1.101 192 F CA -0.056 57.958 58.000 0.024 0.000 1.226 192 F CB 0.531 39.537 39.000 0.011 0.000 1.140 192 F HN 0.460 nan 8.300 nan 0.000 0.557 193 I N -1.944 118.730 120.570 0.174 0.000 3.339 193 I HA 0.263 4.433 4.170 -0.000 0.000 0.285 193 I C 0.448 176.628 176.117 0.104 0.000 1.201 193 I CA 0.281 61.639 61.300 0.096 0.000 1.434 193 I CB -0.031 37.990 38.000 0.035 0.000 1.152 193 I HN 0.476 nan 8.210 nan 0.000 0.443 194 E N 1.244 121.534 120.200 0.151 0.000 3.032 194 E HA 0.250 4.600 4.350 -0.000 0.000 0.229 194 E C 0.290 176.944 176.600 0.089 0.000 0.857 194 E CA -0.621 55.842 56.400 0.105 0.000 1.257 194 E CB 0.542 30.300 29.700 0.097 0.000 1.676 194 E HN 0.069 nan 8.360 nan 0.000 0.480 195 E N -0.520 119.698 120.200 0.031 0.000 2.474 195 E HA 0.264 4.614 4.350 -0.000 0.000 0.195 195 E C -0.414 176.141 176.600 -0.075 0.000 1.039 195 E CA -0.009 56.346 56.400 -0.075 0.000 0.881 195 E CB 1.145 30.808 29.700 -0.062 0.000 0.970 195 E HN 0.351 nan 8.360 nan 0.000 0.486 196 A N 0.360 123.255 122.820 0.124 0.000 2.549 196 A HA 0.765 5.085 4.320 -0.000 0.000 0.297 196 A C -0.965 176.855 177.584 0.393 0.000 1.061 196 A CA -0.206 51.978 52.037 0.245 0.000 0.690 196 A CB 1.608 20.697 19.000 0.148 0.000 1.287 196 A HN 0.065 nan 8.150 nan 0.000 0.402 197 A N 0.311 123.423 122.820 0.486 0.000 2.309 197 A HA 1.041 5.361 4.320 -0.000 0.000 0.317 197 A C 0.045 177.793 177.584 0.274 0.000 1.134 197 A CA -0.140 52.070 52.037 0.287 0.000 0.866 197 A CB 1.372 20.433 19.000 0.102 0.000 1.329 197 A HN 2.610 nan 8.150 nan 0.000 0.477 198 A N -0.640 122.321 122.820 0.235 0.000 2.556 198 A HA 0.933 5.253 4.320 -0.000 0.000 0.294 198 A C -0.949 176.811 177.584 0.294 0.000 1.091 198 A CA -0.211 51.969 52.037 0.237 0.000 0.704 198 A CB 0.997 20.060 19.000 0.106 0.000 1.300 198 A HN 2.182 nan 8.150 nan 0.000 0.406 199 F N -0.862 119.101 119.950 0.021 0.000 2.744 199 F HA 0.769 5.296 4.527 -0.000 0.000 0.311 199 F C -0.613 175.202 175.800 0.024 0.000 1.144 199 F CA -0.153 57.817 58.000 -0.049 0.000 0.938 199 F CB 1.008 39.896 39.000 -0.186 0.000 1.292 199 F HN 1.035 nan 8.300 nan 0.000 0.444 200 S N 1.294 116.978 115.700 -0.026 0.000 2.596 200 S HA 0.928 5.398 4.470 -0.000 0.000 0.270 200 S C -1.340 173.417 174.600 0.260 0.000 1.155 200 S CA -0.654 57.478 58.200 -0.113 0.000 0.827 200 S CB 2.311 65.372 63.200 -0.231 0.000 1.130 200 S HN 1.777 nan 8.310 nan 0.000 0.467 201 F N -1.236 118.692 119.950 -0.037 0.000 2.770 201 F HA 0.671 5.198 4.527 0.000 0.000 0.313 201 F C -1.081 174.739 175.800 0.033 0.000 1.154 201 F CA -0.998 57.026 58.000 0.040 0.000 0.923 201 F CB 0.475 39.556 39.000 0.136 0.000 1.301 201 F HN 0.415 nan 8.300 nan 0.000 0.449 202 D N 1.047 121.517 120.400 0.117 0.000 2.380 202 D HA 0.455 5.095 4.640 -0.000 0.000 0.212 202 D C 0.095 176.437 176.300 0.071 0.000 1.021 202 D CA 1.057 55.062 54.000 0.008 0.000 0.884 202 D CB 1.220 42.041 40.800 0.036 0.000 1.001 202 D HN 0.786 nan 8.370 nan 0.000 0.506 203 A N -0.322 122.656 122.820 0.262 0.000 2.547 203 A HA 0.686 5.006 4.320 -0.000 0.000 0.297 203 A C 0.133 177.962 177.584 0.410 0.000 1.056 203 A CA -0.023 52.172 52.037 0.264 0.000 0.688 203 A CB 1.497 20.597 19.000 0.167 0.000 1.282 203 A HN 0.286 nan 8.150 nan 0.000 0.400 207 A N 4.679 127.547 122.820 0.080 0.000 2.277 207 A HA 0.732 5.052 4.320 -0.000 0.000 0.318 207 A C -0.581 176.921 177.584 -0.135 0.000 1.339 207 A CA -0.513 51.473 52.037 -0.085 0.000 0.875 207 A CB 0.718 19.650 19.000 -0.113 0.000 1.158 207 A HN 0.402 nan 8.150 nan 0.000 0.514 208 V N 4.368 124.218 119.914 -0.105 0.000 2.508 208 V HA 0.210 4.330 4.120 -0.000 0.000 0.281 208 V C 0.119 176.082 176.094 -0.219 0.000 1.041 208 V CA 0.502 62.654 62.300 -0.247 0.000 1.016 208 V CB 0.555 32.303 31.823 -0.125 0.000 0.984 208 V HN 0.698 nan 8.190 nan 0.000 0.478 209 I N 5.243 125.670 120.570 -0.240 0.000 2.436 209 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 209 I C -0.257 175.809 176.117 -0.086 0.000 1.010 209 I CA -0.471 60.742 61.300 -0.145 0.000 1.098 209 I CB 1.921 39.851 38.000 -0.117 0.000 1.266 209 I HN 0.568 nan 8.210 nan 0.000 0.434 210 Q N 4.868 124.658 119.800 -0.017 0.000 2.316 210 Q HA 0.641 4.981 4.340 -0.000 0.000 0.264 210 Q C -0.859 175.184 176.000 0.070 0.000 0.987 210 Q CA -0.656 55.186 55.803 0.065 0.000 0.852 210 Q CB 2.624 31.429 28.738 0.111 0.000 1.287 210 Q HN 0.804 nan 8.270 nan 0.000 0.448 211 S N 1.349 117.126 115.700 0.129 0.000 2.671 211 S HA 0.829 5.299 4.470 -0.000 0.000 0.277 211 S C -1.190 173.536 174.600 0.209 0.000 1.165 211 S CA -1.006 57.279 58.200 0.141 0.000 0.822 211 S CB 2.274 65.551 63.200 0.128 0.000 1.150 211 S HN 0.670 nan 8.310 nan 0.000 0.479 212 K N -0.421 120.097 120.400 0.197 0.000 2.578 212 K HA 0.564 4.884 4.320 -0.000 0.000 0.287 212 K C -1.917 174.798 176.600 0.193 0.000 1.010 212 K CA -0.862 55.544 56.287 0.197 0.000 0.889 212 K CB 0.878 33.416 32.500 0.063 0.000 1.514 212 K HN 0.444 nan 8.250 nan 0.000 0.424 213 D N 0.979 121.493 120.400 0.191 0.000 2.383 213 D HA 0.220 4.860 4.640 -0.000 0.000 0.248 213 D C -0.313 176.033 176.300 0.077 0.000 1.170 213 D CA -0.182 53.902 54.000 0.140 0.000 0.977 213 D CB 1.037 41.930 40.800 0.156 0.000 1.120 213 D HN 0.398 nan 8.370 nan 0.000 0.481 214 K N 0.000 120.434 120.400 0.057 0.000 2.780 214 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 214 K CA 0.000 56.309 56.287 0.037 0.000 0.838 214 K CB 0.000 32.516 32.500 0.026 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543