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 3lmx_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.164 121.735 120.570 0.002 0.000 2.517 2 I HA 0.149 4.319 4.170 -0.000 0.000 0.285 2 I C 0.704 176.822 176.117 0.002 0.000 1.106 2 I CA 0.397 61.698 61.300 0.002 0.000 1.402 2 I CB -0.392 37.609 38.000 0.002 0.000 1.399 2 I HN 0.267 nan 8.210 nan 0.000 0.535 3 E N 6.987 127.188 120.200 0.002 0.000 2.176 3 E HA 0.498 4.848 4.350 -0.000 0.000 0.267 3 E C -0.578 176.023 176.600 0.002 0.000 0.893 3 E CA -0.714 55.687 56.400 0.002 0.000 0.761 3 E CB 2.477 32.178 29.700 0.001 0.000 1.133 3 E HN 0.414 nan 8.360 nan 0.000 0.409 4 L N 2.066 123.291 121.223 0.002 0.000 2.567 4 L HA 0.374 4.714 4.340 -0.000 0.000 0.238 4 L C 0.548 177.419 176.870 0.002 0.000 1.168 4 L CA -0.982 53.859 54.840 0.002 0.000 0.817 4 L CB 0.225 42.286 42.059 0.003 0.000 1.409 4 L HN 0.346 nan 8.230 nan 0.000 0.502 5 L N 1.649 122.873 121.223 0.002 0.000 2.514 5 L HA 0.101 4.441 4.340 -0.000 0.000 0.280 5 L C -1.825 175.046 176.870 0.002 0.000 1.223 5 L CA -1.431 53.410 54.840 0.001 0.000 0.864 5 L CB -0.462 41.597 42.059 0.001 0.000 1.118 5 L HN 0.400 nan 8.230 nan 0.000 0.494 6 P HA 0.071 nan 4.420 nan 0.000 0.275 6 P C -0.558 176.744 177.300 0.004 0.000 1.227 6 P CA -0.433 62.669 63.100 0.002 0.000 0.781 6 P CB 0.797 32.498 31.700 0.002 0.000 0.906 7 E N 1.234 121.437 120.200 0.005 0.000 2.413 7 E HA 0.047 4.397 4.350 -0.000 0.000 0.263 7 E C -0.311 176.294 176.600 0.009 0.000 1.015 7 E CA -0.117 56.288 56.400 0.009 0.000 0.916 7 E CB 0.371 30.078 29.700 0.012 0.000 0.947 7 E HN 0.356 nan 8.360 nan 0.000 0.440 8 T N 6.608 121.169 114.554 0.011 0.000 2.866 8 T HA 0.053 4.403 4.350 -0.000 0.000 0.293 8 T C -2.063 172.647 174.700 0.017 0.000 1.005 8 T CA -0.881 61.226 62.100 0.012 0.000 1.162 8 T CB 0.204 69.079 68.868 0.012 0.000 0.968 8 T HN 0.399 nan 8.240 nan 0.000 0.530 9 P HA 0.153 nan 4.420 nan 0.000 0.271 9 P C 0.009 177.324 177.300 0.025 0.000 1.216 9 P CA -0.379 62.729 63.100 0.014 0.000 0.776 9 P CB 0.639 32.344 31.700 0.007 0.000 0.881 10 S N 1.921 117.640 115.700 0.031 0.000 2.579 10 S HA 0.119 4.589 4.470 -0.000 0.000 0.275 10 S C -0.155 174.469 174.600 0.041 0.000 1.345 10 S CA -0.191 58.041 58.200 0.054 0.000 1.031 10 S CB -0.110 63.123 63.200 0.055 0.000 0.892 10 S HN 0.361 nan 8.310 nan 0.000 0.529 11 Q N 1.144 120.977 119.800 0.056 0.000 2.456 11 Q HA 0.274 4.614 4.340 -0.000 0.000 0.283 11 Q C -0.345 175.693 176.000 0.063 0.000 1.084 11 Q CA -0.625 55.203 55.803 0.042 0.000 0.801 11 Q CB 1.525 30.281 28.738 0.030 0.000 1.434 11 Q HN 0.783 nan 8.270 nan 0.000 0.419 12 T N 0.099 114.681 114.554 0.046 0.000 2.946 12 T HA 0.079 4.429 4.350 -0.000 0.000 0.312 12 T C 1.181 175.919 174.700 0.063 0.000 1.066 12 T CA 0.803 62.937 62.100 0.057 0.000 1.138 12 T CB 0.390 69.274 68.868 0.026 0.000 1.014 12 T HN 0.624 nan 8.240 nan 0.000 0.544 13 A N 3.892 126.770 122.820 0.096 0.000 2.067 13 A HA 0.439 4.759 4.320 -0.000 0.000 0.219 13 A C 1.492 179.069 177.584 -0.011 0.000 1.158 13 A CA 1.031 53.091 52.037 0.037 0.000 0.661 13 A CB -1.413 17.627 19.000 0.068 0.000 0.801 13 A HN 2.023 nan 8.150 nan 0.000 0.452 14 G N -1.259 107.538 108.800 -0.005 0.000 2.846 14 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.660 14 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.660 14 G C -1.301 173.530 174.900 -0.114 0.000 1.464 14 G CA -0.144 44.922 45.100 -0.057 0.000 0.891 14 G HN 0.243 nan 8.290 nan 0.000 0.552 15 P HA 0.052 nan 4.420 nan 0.000 0.236 15 P C 0.603 177.758 177.300 -0.242 0.000 1.177 15 P CA 1.188 64.098 63.100 -0.315 0.000 0.773 15 P CB 0.039 31.388 31.700 -0.585 0.000 0.878 16 Y N -1.341 119.008 120.300 0.082 0.000 2.524 16 Y HA 0.142 4.692 4.550 0.000 0.000 0.266 16 Y C 2.253 178.166 175.900 0.022 0.000 1.180 16 Y CA -0.812 57.347 58.100 0.099 0.000 1.244 16 Y CB -1.071 37.413 38.460 0.041 0.000 1.125 16 Y HN -0.224 nan 8.280 nan 0.000 0.524 17 V N 0.364 120.259 119.914 -0.033 0.000 2.527 17 V HA -0.369 3.751 4.120 -0.000 0.000 0.255 17 V C 1.739 177.640 176.094 -0.323 0.000 1.081 17 V CA 2.401 64.540 62.300 -0.269 0.000 1.092 17 V CB -0.286 31.280 31.823 -0.429 0.000 0.673 17 V HN 0.537 nan 8.190 nan 0.000 0.470 18 H N -0.488 118.577 119.070 -0.009 0.000 2.491 18 H HA -0.017 4.539 4.556 -0.000 0.000 0.290 18 H C 2.075 177.389 175.328 -0.024 0.000 1.050 18 H CA 1.835 57.885 56.048 0.003 0.000 1.309 18 H CB -0.283 29.555 29.762 0.127 0.000 1.392 18 H HN 0.459 nan 8.280 nan 0.000 0.554 19 I N 0.008 120.642 120.570 0.107 0.000 2.179 19 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 19 I C 2.647 178.746 176.117 -0.030 0.000 1.088 19 I CA 1.514 62.837 61.300 0.038 0.000 1.357 19 I CB -0.339 37.683 38.000 0.037 0.000 1.051 19 I HN 0.406 nan 8.210 nan 0.000 0.409 20 G N 0.003 108.757 108.800 -0.076 0.000 2.453 20 G HA2 0.024 3.984 3.960 -0.000 0.000 0.215 20 G HA3 0.024 3.984 3.960 -0.000 0.000 0.215 20 G C 1.483 176.294 174.900 -0.148 0.000 1.147 20 G CA 0.314 45.345 45.100 -0.114 0.000 0.802 20 G HN 0.301 nan 8.290 nan 0.000 0.535 21 L N -1.185 119.909 121.223 -0.216 0.000 3.076 21 L HA 0.446 4.786 4.340 -0.000 0.000 0.271 21 L C 0.830 177.661 176.870 -0.065 0.000 1.152 21 L CA 0.256 54.942 54.840 -0.257 0.000 0.996 21 L CB 0.923 42.534 42.059 -0.746 0.000 1.453 21 L HN 0.159 nan 8.230 nan 0.000 0.571 22 A N 0.078 122.863 122.820 -0.059 0.000 3.266 22 A HA 0.454 4.774 4.320 -0.000 0.000 0.310 22 A C 0.381 177.904 177.584 -0.102 0.000 1.066 22 A CA -0.286 51.724 52.037 -0.046 0.000 0.839 22 A CB 0.278 19.453 19.000 0.292 0.000 1.192 22 A HN 0.052 nan 8.150 nan 0.000 0.496 23 L N 0.402 121.523 121.223 -0.169 0.000 1.994 23 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 23 L C 2.421 179.225 176.870 -0.110 0.000 1.071 23 L CA 2.446 57.224 54.840 -0.104 0.000 0.745 23 L CB -0.489 41.513 42.059 -0.095 0.000 0.892 23 L HN 0.828 nan 8.230 nan 0.000 0.431 24 E N -0.257 119.825 120.200 -0.196 0.000 2.068 24 E HA -0.354 3.996 4.350 -0.000 0.000 0.207 24 E C 2.166 178.706 176.600 -0.100 0.000 1.032 24 E CA 1.751 58.055 56.400 -0.161 0.000 0.839 24 E CB -0.183 29.372 29.700 -0.242 0.000 0.758 24 E HN 0.466 nan 8.360 nan 0.000 0.457 25 A N 0.740 123.488 122.820 -0.119 0.000 1.978 25 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 25 A C 2.347 179.924 177.584 -0.012 0.000 1.170 25 A CA 1.795 53.779 52.037 -0.089 0.000 0.636 25 A CB -0.745 18.199 19.000 -0.093 0.000 0.810 25 A HN 0.454 nan 8.150 nan 0.000 0.448 26 A N -1.671 121.184 122.820 0.059 0.000 2.070 26 A HA 0.292 4.612 4.320 -0.000 0.000 0.220 26 A C 1.992 179.621 177.584 0.075 0.000 1.159 26 A CA 1.676 53.782 52.037 0.114 0.000 0.656 26 A CB -0.948 18.121 19.000 0.116 0.000 0.800 26 A HN 1.989 nan 8.150 nan 0.000 0.453 27 G N -1.678 107.144 108.800 0.038 0.000 2.134 27 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.209 27 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.209 27 G C -0.321 174.581 174.900 0.003 0.000 0.993 27 G CA 0.128 45.242 45.100 0.023 0.000 0.669 27 G HN 0.524 nan 8.290 nan 0.000 0.519 28 N N 0.496 119.191 118.700 -0.008 0.000 2.432 28 N HA 0.683 5.423 4.740 -0.000 0.000 0.292 28 N C -2.604 172.888 175.510 -0.030 0.000 1.193 28 N CA -1.706 51.334 53.050 -0.018 0.000 0.878 28 N CB 1.076 39.554 38.487 -0.016 0.000 1.252 28 N HN -0.013 nan 8.380 nan 0.000 0.520 29 P HA 0.110 nan 4.420 nan 0.000 0.269 29 P C -0.361 176.915 177.300 -0.039 0.000 1.209 29 P CA -0.080 63.002 63.100 -0.030 0.000 0.776 29 P CB 0.251 31.938 31.700 -0.022 0.000 0.876 30 T N 0.566 115.093 114.554 -0.044 0.000 2.918 30 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 30 T C 0.358 175.041 174.700 -0.028 0.000 1.001 30 T CA -0.922 61.148 62.100 -0.049 0.000 1.041 30 T CB 1.044 69.872 68.868 -0.065 0.000 1.028 30 T HN 0.197 nan 8.240 nan 0.000 0.511 31 R N 0.520 121.008 120.500 -0.021 0.000 2.541 31 R HA 0.305 4.645 4.340 -0.000 0.000 0.263 31 R C 0.951 177.254 176.300 0.005 0.000 1.112 31 R CA -0.824 55.273 56.100 -0.006 0.000 1.170 31 R CB 0.244 30.544 30.300 -0.000 0.000 1.167 31 R HN 0.627 nan 8.270 nan 0.000 0.582 32 D N 0.815 121.223 120.400 0.013 0.000 2.182 32 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 32 D C -0.066 176.255 176.300 0.036 0.000 0.986 32 D CA 1.663 55.675 54.000 0.021 0.000 0.847 32 D CB 0.274 41.086 40.800 0.021 0.000 0.942 32 D HN 0.353 nan 8.370 nan 0.000 0.467 33 Q N 0.548 120.376 119.800 0.047 0.000 2.292 33 Q HA 0.311 4.651 4.340 -0.000 0.000 0.270 33 Q C -0.786 175.272 176.000 0.096 0.000 1.024 33 Q CA -0.494 55.357 55.803 0.081 0.000 0.768 33 Q CB 2.579 31.374 28.738 0.095 0.000 1.250 33 Q HN -0.031 nan 8.270 nan 0.000 0.447 34 E N 2.508 122.783 120.200 0.125 0.000 2.238 34 E HA 0.433 4.783 4.350 -0.000 0.000 0.267 34 E C -0.464 176.294 176.600 0.263 0.000 0.887 34 E CA -0.801 55.684 56.400 0.141 0.000 0.769 34 E CB 2.333 32.071 29.700 0.062 0.000 1.187 34 E HN 0.547 nan 8.360 nan 0.000 0.416 35 I N 2.776 123.507 120.570 0.268 0.000 2.347 35 I HA 0.191 4.361 4.170 -0.000 0.000 0.294 35 I C 0.412 176.816 176.117 0.480 0.000 1.090 35 I CA 0.008 61.506 61.300 0.331 0.000 1.314 35 I CB 0.471 38.553 38.000 0.137 0.000 1.423 35 I HN 0.309 nan 8.210 nan 0.000 0.503 36 W N 5.953 127.354 121.300 0.168 0.000 4.144 36 W HA 0.182 4.842 4.660 0.000 0.000 0.424 36 W C 0.264 176.832 176.519 0.082 0.000 1.350 36 W CA -0.483 56.930 57.345 0.114 0.000 0.963 36 W CB 1.180 30.710 29.460 0.117 0.000 2.002 36 W HN 0.495 nan 8.180 nan 0.000 0.639 37 N N 1.031 119.508 118.700 -0.371 0.000 2.203 37 N HA 0.109 4.849 4.740 -0.000 0.000 0.207 37 N C -0.524 174.984 175.510 -0.003 0.000 1.130 37 N CA -0.043 52.782 53.050 -0.376 0.000 0.861 37 N CB -0.014 38.089 38.487 -0.640 0.000 1.005 37 N HN 0.166 nan 8.380 nan 0.000 0.507 38 R N 0.735 121.291 120.500 0.095 0.000 2.280 38 R HA 0.305 4.645 4.340 -0.000 0.000 0.326 38 R C 0.209 176.532 176.300 0.038 0.000 1.080 38 R CA -0.465 55.708 56.100 0.121 0.000 1.002 38 R CB 0.928 31.291 30.300 0.105 0.000 1.136 38 R HN 0.007 nan 8.270 nan 0.000 0.509 39 L N 1.639 122.851 121.223 -0.019 0.000 2.341 39 L HA 0.156 4.496 4.340 -0.000 0.000 0.214 39 L C 0.816 177.538 176.870 -0.247 0.000 1.115 39 L CA 0.979 55.688 54.840 -0.217 0.000 0.820 39 L CB 0.155 42.015 42.059 -0.331 0.000 0.944 39 L HN 0.510 nan 8.230 nan 0.000 0.452 40 A N -0.634 122.199 122.820 0.021 0.000 2.343 40 A HA 0.510 4.830 4.320 -0.000 0.000 0.316 40 A C -0.150 177.534 177.584 0.167 0.000 1.104 40 A CA -0.676 51.461 52.037 0.166 0.000 0.768 40 A CB 0.694 19.819 19.000 0.209 0.000 1.213 40 A HN 0.014 nan 8.150 nan 0.000 0.456 41 K N 2.569 123.060 120.400 0.151 0.000 2.319 41 K HA 0.183 4.502 4.320 -0.000 0.000 0.265 41 K C -1.553 175.166 176.600 0.199 0.000 1.000 41 K CA -1.424 54.941 56.287 0.130 0.000 0.943 41 K CB 0.602 33.153 32.500 0.085 0.000 0.950 41 K HN 0.341 nan 8.250 nan 0.000 0.485 42 P HA -0.217 nan 4.420 nan 0.000 0.218 42 P C 0.252 177.534 177.300 -0.029 0.000 1.152 42 P CA 1.432 64.531 63.100 -0.002 0.000 0.857 42 P CB 0.215 31.898 31.700 -0.028 0.000 0.787 43 D N -1.057 119.374 120.400 0.052 0.000 2.219 43 D HA 0.011 4.651 4.640 -0.000 0.000 0.205 43 D C 0.890 177.266 176.300 0.126 0.000 0.970 43 D CA 0.469 54.501 54.000 0.054 0.000 0.851 43 D CB -0.754 40.073 40.800 0.045 0.000 0.943 43 D HN 0.070 nan 8.370 nan 0.000 0.488 44 A N 1.817 124.775 122.820 0.231 0.000 2.561 44 A HA 0.192 4.512 4.320 -0.000 0.000 0.234 44 A C -2.030 175.671 177.584 0.194 0.000 1.055 44 A CA -0.681 51.474 52.037 0.197 0.000 0.756 44 A CB -0.226 18.895 19.000 0.202 0.000 0.986 44 A HN 0.034 nan 8.150 nan 0.000 0.505 45 P HA 0.467 nan 4.420 nan 0.000 0.272 45 P C 0.493 177.736 177.300 -0.095 0.000 1.223 45 P CA 1.234 64.328 63.100 -0.010 0.000 0.784 45 P CB 0.823 32.483 31.700 -0.066 0.000 0.923 46 G N 0.856 109.622 108.800 -0.055 0.000 2.498 46 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.651 46 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.651 46 G C -1.134 173.751 174.900 -0.026 0.000 1.284 46 G CA -0.714 44.317 45.100 -0.114 0.000 0.950 46 G HN 0.690 nan 8.290 nan 0.000 0.511 47 E N 0.527 120.683 120.200 -0.073 0.000 2.129 47 E HA 0.250 4.600 4.350 -0.000 0.000 0.283 47 E C 0.077 176.679 176.600 0.003 0.000 1.080 47 E CA -0.493 55.913 56.400 0.009 0.000 0.867 47 E CB -0.009 29.674 29.700 -0.028 0.000 1.056 47 E HN 0.484 nan 8.360 nan 0.000 0.404 48 H N 5.645 124.719 119.070 0.007 0.000 2.848 48 H HA 0.183 4.739 4.556 0.000 0.000 0.317 48 H C 0.373 175.745 175.328 0.074 0.000 1.046 48 H CA 0.166 56.243 56.048 0.049 0.000 1.470 48 H CB 0.392 30.189 29.762 0.058 0.000 1.483 48 H HN 0.474 nan 8.280 nan 0.000 0.548 49 I N 0.830 121.498 120.570 0.163 0.000 2.865 49 I HA 0.367 4.537 4.170 -0.000 0.000 0.302 49 I C -1.304 174.914 176.117 0.168 0.000 1.140 49 I CA -1.360 60.051 61.300 0.185 0.000 1.021 49 I CB 2.308 40.471 38.000 0.272 0.000 1.233 49 I HN 0.246 nan 8.210 nan 0.000 0.427 50 L N 5.192 126.495 121.223 0.135 0.000 2.307 50 L HA 0.644 4.984 4.340 -0.000 0.000 0.282 50 L C -1.189 175.739 176.870 0.097 0.000 1.051 50 L CA -0.179 54.683 54.840 0.037 0.000 0.804 50 L CB 1.374 43.425 42.059 -0.014 0.000 1.197 50 L HN 0.614 nan 8.230 nan 0.000 0.431 51 L N 6.216 127.477 121.223 0.064 0.000 2.346 51 L HA 0.737 5.076 4.340 -0.000 0.000 0.274 51 L C -0.709 176.110 176.870 -0.086 0.000 1.007 51 L CA -0.781 54.141 54.840 0.138 0.000 0.818 51 L CB 1.782 44.037 42.059 0.327 0.000 1.284 51 L HN 0.708 nan 8.230 nan 0.000 0.424 52 L N 0.025 121.008 121.223 -0.400 0.000 2.622 52 L HA 1.088 5.428 4.340 -0.000 0.000 0.258 52 L C -0.889 175.278 176.870 -1.172 0.000 0.996 52 L CA -0.410 53.853 54.840 -0.960 0.000 0.858 52 L CB 2.371 44.150 42.059 -0.467 0.000 1.449 52 L HN 0.627 nan 8.230 nan 0.000 0.411 53 G N 0.496 108.349 108.800 -1.579 0.000 2.523 53 G HA2 0.539 4.499 3.960 -0.000 0.000 0.291 53 G HA3 0.539 4.499 3.960 -0.000 0.000 0.291 53 G C -2.346 172.142 174.900 -0.687 0.000 1.450 53 G CA -0.584 43.964 45.100 -0.920 0.000 0.790 53 G HN 0.740 nan 8.290 nan 0.000 0.496 54 Q N -1.156 118.511 119.800 -0.221 0.000 2.433 54 Q HA 0.718 5.058 4.340 -0.000 0.000 0.279 54 Q C -1.161 174.755 176.000 -0.140 0.000 1.105 54 Q CA -1.008 54.687 55.803 -0.179 0.000 0.815 54 Q CB 3.342 31.944 28.738 -0.227 0.000 1.403 54 Q HN 0.401 nan 8.270 nan 0.000 0.435 55 V N 1.715 121.467 119.914 -0.270 0.000 2.531 55 V HA 0.464 4.584 4.120 -0.000 0.000 0.301 55 V C -1.475 174.406 176.094 -0.355 0.000 1.034 55 V CA -0.749 61.474 62.300 -0.129 0.000 0.865 55 V CB 1.021 32.881 31.823 0.063 0.000 0.995 55 V HN 0.627 nan 8.190 nan 0.000 0.424 56 Y N 2.421 122.762 120.300 0.067 0.000 2.446 56 Y HA 0.580 5.130 4.550 -0.000 0.000 0.345 56 Y C 0.257 176.185 175.900 0.047 0.000 0.984 56 Y CA -1.025 57.104 58.100 0.048 0.000 1.058 56 Y CB 1.687 40.153 38.460 0.010 0.000 1.220 56 Y HN 0.826 nan 8.280 nan 0.000 0.455 57 D N 0.087 120.602 120.400 0.192 0.000 2.506 57 D HA 0.246 4.886 4.640 -0.000 0.000 0.272 57 D C 1.283 177.634 176.300 0.085 0.000 1.214 57 D CA -0.606 53.466 54.000 0.120 0.000 1.067 57 D CB 0.601 41.465 40.800 0.106 0.000 1.117 57 D HN 0.639 nan 8.370 nan 0.000 0.578 58 G N -1.117 107.713 108.800 0.050 0.000 2.598 58 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 58 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 58 G C 0.893 175.778 174.900 -0.024 0.000 1.131 58 G CA 0.019 45.130 45.100 0.018 0.000 0.785 58 G HN 0.445 nan 8.290 nan 0.000 0.539 59 N N 0.411 119.081 118.700 -0.050 0.000 2.353 59 N HA 0.096 4.836 4.740 -0.000 0.000 0.185 59 N C 1.665 176.934 175.510 -0.400 0.000 1.098 59 N CA 0.864 53.808 53.050 -0.178 0.000 0.872 59 N CB 0.536 38.965 38.487 -0.097 0.000 0.970 59 N HN 0.377 nan 8.380 nan 0.000 0.467 60 G N 0.571 109.240 108.800 -0.219 0.000 2.141 60 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.231 60 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.231 60 G C -0.314 174.586 174.900 -0.000 0.000 0.984 60 G CA -0.227 44.782 45.100 -0.152 0.000 0.660 60 G HN 0.390 nan 8.290 nan 0.000 0.525 61 H N -0.318 118.875 119.070 0.206 0.000 2.472 61 H HA 0.536 5.092 4.556 0.000 0.000 0.335 61 H C 1.064 176.477 175.328 0.141 0.000 1.136 61 H CA -0.783 55.371 56.048 0.177 0.000 1.264 61 H CB 1.090 30.909 29.762 0.095 0.000 1.486 61 H HN 0.174 nan 8.280 nan 0.000 0.517 62 L N 1.761 123.095 121.223 0.185 0.000 2.490 62 L HA -0.019 4.321 4.340 -0.000 0.000 0.274 62 L C 0.241 177.125 176.870 0.023 0.000 1.201 62 L CA -0.201 54.607 54.840 -0.054 0.000 0.869 62 L CB 0.350 42.375 42.059 -0.057 0.000 1.123 62 L HN 0.249 nan 8.230 nan 0.000 0.484 63 V N 5.298 125.201 119.914 -0.018 0.000 2.322 63 V HA 0.157 4.277 4.120 -0.000 0.000 0.258 63 V C 1.108 177.260 176.094 0.096 0.000 1.074 63 V CA -0.131 62.201 62.300 0.054 0.000 0.909 63 V CB 0.472 32.328 31.823 0.055 0.000 1.090 63 V HN 0.693 nan 8.190 nan 0.000 0.486 64 R N 1.930 122.515 120.500 0.143 0.000 2.310 64 R HA 0.047 4.387 4.340 -0.000 0.000 0.202 64 R C 0.364 176.899 176.300 0.391 0.000 0.933 64 R CA 0.480 56.720 56.100 0.233 0.000 1.054 64 R CB 0.195 30.648 30.300 0.256 0.000 0.985 64 R HN 0.835 nan 8.270 nan 0.000 0.489 65 D N -1.093 119.513 120.400 0.344 0.000 2.670 65 D HA 0.076 4.716 4.640 -0.000 0.000 0.255 65 D C -0.420 176.085 176.300 0.343 0.000 1.286 65 D CA -0.325 53.962 54.000 0.478 0.000 0.830 65 D CB 0.353 41.373 40.800 0.367 0.000 1.065 65 D HN -0.267 nan 8.370 nan 0.000 0.486 66 S N 0.350 116.217 115.700 0.278 0.000 2.580 66 S HA 0.461 4.931 4.470 -0.000 0.000 0.274 66 S C -0.619 174.151 174.600 0.284 0.000 1.329 66 S CA -0.549 57.786 58.200 0.226 0.000 1.036 66 S CB 0.596 63.896 63.200 0.167 0.000 0.919 66 S HN 0.401 nan 8.310 nan 0.000 0.515 67 F N 2.425 122.420 119.950 0.076 0.000 2.547 67 F HA 0.673 5.200 4.527 0.000 0.000 0.316 67 F C -1.912 173.933 175.800 0.075 0.000 1.121 67 F CA -1.045 56.981 58.000 0.045 0.000 0.911 67 F CB 0.716 39.705 39.000 -0.019 0.000 1.179 67 F HN 0.306 nan 8.300 nan 0.000 0.443 68 L N 5.260 126.022 121.223 -0.768 0.000 2.365 68 L HA 0.532 4.872 4.340 -0.000 0.000 0.273 68 L C -0.851 175.513 176.870 -0.843 0.000 1.000 68 L CA -0.462 53.983 54.840 -0.658 0.000 0.819 68 L CB 2.205 43.839 42.059 -0.710 0.000 1.284 68 L HN 0.569 nan 8.230 nan 0.000 0.418 69 E N 2.114 122.033 120.200 -0.468 0.000 2.212 69 E HA 0.726 5.076 4.350 -0.000 0.000 0.268 69 E C -1.159 175.294 176.600 -0.245 0.000 0.902 69 E CA -0.880 55.275 56.400 -0.408 0.000 0.779 69 E CB 2.999 32.662 29.700 -0.062 0.000 1.172 69 E HN 0.383 nan 8.360 nan 0.000 0.409 70 V N -0.749 118.955 119.914 -0.350 0.000 3.001 70 V HA 0.683 4.803 4.120 -0.000 0.000 0.314 70 V C -1.179 175.000 176.094 0.142 0.000 1.099 70 V CA -0.873 61.359 62.300 -0.112 0.000 0.989 70 V CB 2.429 34.132 31.823 -0.201 0.000 1.040 70 V HN 0.868 nan 8.190 nan 0.000 0.434 71 W N 4.723 126.059 121.300 0.060 0.000 3.326 71 W HA 0.632 5.292 4.660 -0.000 0.000 0.333 71 W C -1.678 174.985 176.519 0.241 0.000 1.108 71 W CA -0.446 57.036 57.345 0.229 0.000 1.245 71 W CB 2.040 31.669 29.460 0.281 0.000 1.331 71 W HN 1.034 nan 8.180 nan 0.000 0.464 72 Q N 3.778 123.511 119.800 -0.113 0.000 2.418 72 Q HA 0.765 5.105 4.340 -0.000 0.000 0.282 72 Q C -1.115 174.455 176.000 -0.717 0.000 1.044 72 Q CA -0.961 54.674 55.803 -0.280 0.000 0.813 72 Q CB 2.128 30.775 28.738 -0.152 0.000 1.428 72 Q HN 0.396 nan 8.270 nan 0.000 0.402 73 A N 1.568 123.711 122.820 -1.129 0.000 2.406 73 A HA 0.332 4.652 4.320 -0.000 0.000 0.243 73 A C -0.117 177.063 177.584 -0.672 0.000 1.082 73 A CA 0.203 51.534 52.037 -1.178 0.000 0.786 73 A CB -0.090 18.303 19.000 -1.012 0.000 1.029 73 A HN 0.884 nan 8.150 nan 0.000 0.495 74 D N 0.360 120.354 120.400 -0.677 0.000 2.398 74 D HA 0.353 4.993 4.640 -0.000 0.000 0.264 74 D C 1.131 177.024 176.300 -0.678 0.000 1.263 74 D CA 0.224 53.613 54.000 -1.019 0.000 1.037 74 D CB 0.179 40.403 40.800 -0.959 0.000 1.101 74 D HN 0.456 nan 8.370 nan 0.000 0.551 75 A N -0.400 122.041 122.820 -0.631 0.000 2.019 75 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 75 A C 1.468 178.870 177.584 -0.304 0.000 1.164 75 A CA 1.000 52.789 52.037 -0.414 0.000 0.644 75 A CB -0.679 18.114 19.000 -0.345 0.000 0.805 75 A HN 0.544 nan 8.150 nan 0.000 0.449 76 N N -0.454 118.071 118.700 -0.291 0.000 2.322 76 N HA 0.170 4.910 4.740 -0.000 0.000 0.194 76 N C 0.999 176.384 175.510 -0.208 0.000 1.126 76 N CA 0.866 53.791 53.050 -0.208 0.000 0.845 76 N CB 0.238 38.627 38.487 -0.162 0.000 0.976 76 N HN 0.590 nan 8.380 nan 0.000 0.475 77 G N 1.018 109.649 108.800 -0.281 0.000 2.176 77 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 77 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 77 G C -0.382 174.355 174.900 -0.271 0.000 1.024 77 G CA -0.023 44.908 45.100 -0.282 0.000 0.755 77 G HN 0.423 nan 8.290 nan 0.000 0.507 78 E N -0.758 119.264 120.200 -0.297 0.000 2.166 78 E HA 0.467 4.817 4.350 -0.000 0.000 0.275 78 E C -0.739 175.675 176.600 -0.311 0.000 0.941 78 E CA -0.973 55.306 56.400 -0.202 0.000 0.784 78 E CB 1.097 30.734 29.700 -0.106 0.000 1.115 78 E HN 0.268 nan 8.360 nan 0.000 0.399 79 Y N 2.224 122.451 120.300 -0.121 0.000 2.486 79 Y HA 0.004 4.553 4.550 -0.000 0.000 0.348 79 Y C 0.477 176.353 175.900 -0.040 0.000 1.000 79 Y CA -0.191 57.792 58.100 -0.196 0.000 1.253 79 Y CB 0.603 38.975 38.460 -0.147 0.000 1.140 79 Y HN 0.221 nan 8.280 nan 0.000 0.526 80 Q N 4.291 124.141 119.800 0.084 0.000 2.472 80 Q HA 0.022 4.362 4.340 -0.000 0.000 0.227 80 Q C 0.412 176.615 176.000 0.339 0.000 1.156 80 Q CA -0.108 55.810 55.803 0.192 0.000 0.924 80 Q CB 0.506 29.369 28.738 0.208 0.000 1.354 80 Q HN 0.794 nan 8.270 nan 0.000 0.525 81 D N 0.262 120.911 120.400 0.414 0.000 2.289 81 D HA -0.055 4.585 4.640 -0.000 0.000 0.207 81 D C 0.319 176.804 176.300 0.307 0.000 0.966 81 D CA 0.084 54.387 54.000 0.506 0.000 0.868 81 D CB 0.236 41.282 40.800 0.410 0.000 0.943 81 D HN 0.263 nan 8.370 nan 0.000 0.514 82 A N 0.792 123.744 122.820 0.220 0.000 2.915 82 A HA 0.176 4.496 4.320 -0.000 0.000 0.292 82 A C -0.657 177.024 177.584 0.162 0.000 1.632 82 A CA -0.566 51.567 52.037 0.160 0.000 1.337 82 A CB -1.375 17.689 19.000 0.107 0.000 1.111 82 A HN 0.273 nan 8.150 nan 0.000 0.569 83 Y N 2.875 123.233 120.300 0.096 0.000 2.620 83 Y HA 0.256 4.806 4.550 -0.000 0.000 0.330 83 Y C 0.302 176.246 175.900 0.074 0.000 1.186 83 Y CA 1.140 59.300 58.100 0.100 0.000 1.467 83 Y CB 0.311 38.826 38.460 0.093 0.000 1.262 83 Y HN 0.705 nan 8.280 nan 0.000 0.550 84 N N 5.330 123.763 118.700 -0.445 0.000 2.635 84 N HA 0.076 4.816 4.740 -0.000 0.000 0.260 84 N C -0.731 174.587 175.510 -0.320 0.000 1.078 84 N CA -0.526 52.397 53.050 -0.211 0.000 1.012 84 N CB 0.807 39.252 38.487 -0.071 0.000 1.677 84 N HN 0.788 nan 8.380 nan 0.000 0.514 85 L N 1.518 122.642 121.223 -0.164 0.000 2.552 85 L HA 0.127 4.467 4.340 -0.000 0.000 0.227 85 L C 1.284 178.116 176.870 -0.063 0.000 1.146 85 L CA 0.602 55.378 54.840 -0.107 0.000 0.858 85 L CB 0.067 42.133 42.059 0.010 0.000 0.969 85 L HN 0.508 nan 8.230 nan 0.000 0.451 86 E N -0.386 119.781 120.200 -0.054 0.000 2.447 86 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 86 E C 0.182 176.765 176.600 -0.029 0.000 1.028 86 E CA -0.033 56.352 56.400 -0.026 0.000 0.876 86 E CB 0.053 29.748 29.700 -0.009 0.000 0.885 86 E HN 0.398 nan 8.360 nan 0.000 0.500 87 N N 1.083 119.746 118.700 -0.061 0.000 2.454 87 N HA 0.005 4.745 4.740 -0.000 0.000 0.254 87 N C 0.921 176.427 175.510 -0.008 0.000 1.228 87 N CA 0.356 53.383 53.050 -0.038 0.000 0.900 87 N CB 1.150 39.591 38.487 -0.076 0.000 1.089 87 N HN 0.002 nan 8.380 nan 0.000 0.449 88 A N 2.067 124.911 122.820 0.040 0.000 1.978 88 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 88 A C 0.467 178.140 177.584 0.148 0.000 1.170 88 A CA 1.269 53.357 52.037 0.085 0.000 0.636 88 A CB -0.264 18.791 19.000 0.090 0.000 0.810 88 A HN 0.602 nan 8.150 nan 0.000 0.448 89 F N -0.356 119.571 119.950 -0.038 0.000 2.573 89 F HA 0.470 4.997 4.527 0.000 0.000 0.316 89 F C -1.371 174.399 175.800 -0.051 0.000 1.148 89 F CA -1.295 56.674 58.000 -0.052 0.000 0.940 89 F CB 1.352 40.304 39.000 -0.080 0.000 1.214 89 F HN -0.059 nan 8.300 nan 0.000 0.448 90 N N 3.541 121.701 118.700 -0.900 0.000 2.400 90 N HA 0.193 4.933 4.740 -0.000 0.000 0.288 90 N C 0.166 175.153 175.510 -0.871 0.000 1.024 90 N CA -0.224 52.477 53.050 -0.581 0.000 0.894 90 N CB 2.139 40.429 38.487 -0.329 0.000 1.173 90 N HN 0.612 nan 8.380 nan 0.000 0.487 91 S N 1.006 116.556 115.700 -0.251 0.000 2.481 91 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 91 S C 0.280 174.984 174.600 0.172 0.000 0.996 91 S CA 0.531 58.652 58.200 -0.131 0.000 0.942 91 S CB -0.086 62.869 63.200 -0.409 0.000 0.768 91 S HN 0.524 nan 8.310 nan 0.000 0.520 92 F N 0.802 120.937 119.950 0.308 0.000 2.480 92 F HA 0.681 5.208 4.527 -0.000 0.000 0.329 92 F C 0.301 176.244 175.800 0.238 0.000 1.091 92 F CA -0.380 57.881 58.000 0.434 0.000 0.972 92 F CB 1.323 40.623 39.000 0.500 0.000 1.150 92 F HN 0.006 nan 8.300 nan 0.000 0.467 93 G N 4.346 112.695 108.800 -0.750 0.000 2.649 93 G HA2 0.667 4.627 3.960 -0.000 0.000 0.290 93 G HA3 0.667 4.627 3.960 -0.000 0.000 0.290 93 G C -1.954 172.419 174.900 -0.879 0.000 1.426 93 G CA -1.128 43.618 45.100 -0.590 0.000 0.794 93 G HN 0.696 nan 8.290 nan 0.000 0.483 94 R N -0.855 119.311 120.500 -0.557 0.000 2.698 94 R HA 0.786 5.126 4.340 -0.000 0.000 0.275 94 R C -1.122 174.671 176.300 -0.845 0.000 1.001 94 R CA -0.729 55.028 56.100 -0.572 0.000 0.896 94 R CB 2.545 32.792 30.300 -0.089 0.000 1.218 94 R HN 0.667 nan 8.270 nan 0.000 0.462 95 T N -0.160 113.876 114.554 -0.863 0.000 2.787 95 T HA 0.826 5.175 4.350 -0.000 0.000 0.297 95 T C -1.822 172.673 174.700 -0.341 0.000 1.221 95 T CA -0.449 61.088 62.100 -0.939 0.000 1.006 95 T CB 1.903 70.430 68.868 -0.568 0.000 1.328 95 T HN 0.696 nan 8.240 nan 0.000 0.509 96 A N 1.294 124.141 122.820 0.044 0.000 2.572 96 A HA 0.755 5.074 4.320 -0.000 0.000 0.295 96 A C -0.037 177.722 177.584 0.292 0.000 1.072 96 A CA -0.499 51.724 52.037 0.310 0.000 0.691 96 A CB 1.211 20.581 19.000 0.618 0.000 1.291 96 A HN 1.157 nan 8.150 nan 0.000 0.404 97 T N 0.355 115.072 114.554 0.271 0.000 2.884 97 T HA 0.484 4.834 4.350 -0.000 0.000 0.298 97 T C 0.674 175.375 174.700 0.002 0.000 0.998 97 T CA 0.360 62.579 62.100 0.199 0.000 1.124 97 T CB 0.198 69.187 68.868 0.202 0.000 0.931 97 T HN 1.437 nan 8.240 nan 0.000 0.531 98 T N 1.124 115.658 114.554 -0.035 0.000 2.932 98 T HA 0.153 4.503 4.350 -0.000 0.000 0.312 98 T C 0.616 175.241 174.700 -0.125 0.000 1.071 98 T CA -0.564 61.436 62.100 -0.167 0.000 1.128 98 T CB 0.026 68.875 68.868 -0.033 0.000 0.984 98 T HN 0.432 nan 8.240 nan 0.000 0.549 99 F N 1.271 121.247 119.950 0.043 0.000 2.367 99 F HA 0.078 4.605 4.527 -0.000 0.000 0.298 99 F C 2.246 178.061 175.800 0.025 0.000 1.094 99 F CA 0.490 58.505 58.000 0.026 0.000 1.409 99 F CB -0.684 38.315 39.000 -0.001 0.000 1.064 99 F HN 0.713 nan 8.300 nan 0.000 0.528 100 D N 0.425 120.920 120.400 0.159 0.000 2.085 100 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 100 D C 1.965 178.309 176.300 0.073 0.000 0.981 100 D CA 1.555 55.618 54.000 0.104 0.000 0.834 100 D CB -0.883 39.964 40.800 0.077 0.000 0.992 100 D HN 0.171 nan 8.370 nan 0.000 0.457 101 A N -0.787 122.064 122.820 0.052 0.000 2.220 101 A HA 0.538 4.858 4.320 -0.000 0.000 0.211 101 A C 1.825 179.421 177.584 0.019 0.000 1.176 101 A CA 0.718 52.774 52.037 0.032 0.000 0.834 101 A CB -0.263 18.746 19.000 0.014 0.000 0.868 101 A HN 0.669 nan 8.150 nan 0.000 0.488 102 G N -0.222 108.599 108.800 0.035 0.000 2.221 102 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 102 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 102 G C -0.122 174.775 174.900 -0.005 0.000 1.041 102 G CA 0.597 45.713 45.100 0.027 0.000 0.807 102 G HN 0.764 nan 8.290 nan 0.000 0.502 103 E N 0.263 120.458 120.200 -0.009 0.000 2.199 103 E HA 0.531 4.881 4.350 -0.000 0.000 0.265 103 E C 0.664 177.259 176.600 -0.009 0.000 0.882 103 E CA -1.441 54.908 56.400 -0.085 0.000 0.759 103 E CB 0.943 30.575 29.700 -0.113 0.000 1.148 103 E HN 0.423 nan 8.360 nan 0.000 0.412 104 W N 3.122 124.416 121.300 -0.010 0.000 2.509 104 W HA 0.617 5.277 4.660 -0.000 0.000 0.351 104 W C -0.934 175.562 176.519 -0.039 0.000 1.107 104 W CA -0.844 56.486 57.345 -0.024 0.000 1.264 104 W CB 0.795 30.227 29.460 -0.046 0.000 1.312 104 W HN 0.485 nan 8.180 nan 0.000 0.608 105 T N 0.024 114.726 114.554 0.247 0.000 2.900 105 T HA 0.762 5.112 4.350 -0.000 0.000 0.295 105 T C -1.196 173.586 174.700 0.138 0.000 1.044 105 T CA -0.890 61.257 62.100 0.077 0.000 0.995 105 T CB 2.206 71.046 68.868 -0.046 0.000 1.072 105 T HN 0.506 nan 8.240 nan 0.000 0.473 106 L N 2.140 123.392 121.223 0.048 0.000 2.408 106 L HA 0.496 4.836 4.340 -0.000 0.000 0.268 106 L C -0.510 176.235 176.870 -0.208 0.000 0.986 106 L CA -1.036 53.782 54.840 -0.037 0.000 0.820 106 L CB 2.222 44.318 42.059 0.061 0.000 1.303 106 L HN 0.738 nan 8.230 nan 0.000 0.411 107 H N 1.561 120.671 119.070 0.066 0.000 2.581 107 H HA 0.450 5.006 4.556 -0.000 0.000 0.308 107 H C -0.435 174.940 175.328 0.079 0.000 1.040 107 H CA -0.105 55.997 56.048 0.089 0.000 1.231 107 H CB 2.072 31.890 29.762 0.092 0.000 1.396 107 H HN 0.538 nan 8.280 nan 0.000 0.467 108 T N 1.706 116.358 114.554 0.163 0.000 2.618 108 T HA 0.482 4.832 4.350 -0.000 0.000 0.293 108 T C -0.876 173.853 174.700 0.048 0.000 1.093 108 T CA -0.437 61.749 62.100 0.143 0.000 1.061 108 T CB 1.162 70.112 68.868 0.136 0.000 1.498 108 T HN 0.371 nan 8.240 nan 0.000 0.494 109 V N 0.040 119.961 119.914 0.013 0.000 2.960 109 V HA 0.734 4.854 4.120 -0.000 0.000 0.315 109 V C -0.297 175.687 176.094 -0.183 0.000 1.087 109 V CA -1.083 61.096 62.300 -0.200 0.000 0.982 109 V CB 1.556 33.121 31.823 -0.429 0.000 1.039 109 V HN 0.929 nan 8.190 nan 0.000 0.437 110 K N 3.510 123.758 120.400 -0.254 0.000 2.379 110 K HA 0.368 4.688 4.320 -0.000 0.000 0.284 110 K C -2.335 174.031 176.600 -0.390 0.000 1.044 110 K CA -1.524 54.520 56.287 -0.405 0.000 0.974 110 K CB 0.783 32.979 32.500 -0.506 0.000 0.962 110 K HN 0.690 nan 8.250 nan 0.000 0.474 111 P HA 0.070 nan 4.420 nan 0.000 0.275 111 P C -0.205 176.892 177.300 -0.337 0.000 1.227 111 P CA -0.339 62.540 63.100 -0.368 0.000 0.781 111 P CB 1.111 32.610 31.700 -0.336 0.000 0.906 112 G N 1.586 110.185 108.800 -0.335 0.000 2.580 112 G HA2 0.358 4.318 3.960 -0.000 0.000 0.278 112 G HA3 0.358 4.318 3.960 -0.000 0.000 0.278 112 G C -0.457 174.317 174.900 -0.210 0.000 1.212 112 G CA -0.564 44.387 45.100 -0.248 0.000 0.939 112 G HN 0.366 nan 8.290 nan 0.000 0.513 113 V N -0.221 119.615 119.914 -0.129 0.000 2.649 113 V HA 0.359 4.479 4.120 -0.000 0.000 0.292 113 V C 0.252 176.314 176.094 -0.053 0.000 1.055 113 V CA -0.211 62.053 62.300 -0.060 0.000 1.023 113 V CB 1.265 33.074 31.823 -0.023 0.000 0.992 113 V HN 0.451 nan 8.190 nan 0.000 0.480 114 V N 4.002 123.920 119.914 0.008 0.000 2.864 114 V HA 0.538 4.658 4.120 -0.000 0.000 0.314 114 V C -0.287 175.852 176.094 0.076 0.000 1.073 114 V CA -1.178 61.150 62.300 0.047 0.000 0.956 114 V CB 2.270 34.167 31.823 0.124 0.000 1.023 114 V HN 0.821 nan 8.190 nan 0.000 0.435 115 N N 2.647 121.382 118.700 0.059 0.000 2.508 115 N HA 0.307 5.047 4.740 -0.000 0.000 0.285 115 N C -0.152 175.383 175.510 0.041 0.000 1.144 115 N CA -0.497 52.579 53.050 0.044 0.000 0.978 115 N CB 0.917 39.420 38.487 0.026 0.000 1.180 115 N HN 0.923 nan 8.380 nan 0.000 0.484 116 N N -0.148 118.562 118.700 0.018 0.000 2.285 116 N HA 0.112 4.852 4.740 -0.000 0.000 0.262 116 N C 0.636 176.144 175.510 -0.005 0.000 1.299 116 N CA -0.225 52.822 53.050 -0.006 0.000 0.930 116 N CB -0.045 38.424 38.487 -0.029 0.000 1.157 116 N HN 0.440 nan 8.380 nan 0.000 0.532 117 A N -1.234 121.576 122.820 -0.016 0.000 2.066 117 A HA 0.208 4.528 4.320 -0.000 0.000 0.218 117 A C 1.916 179.496 177.584 -0.006 0.000 1.157 117 A CA 1.361 53.392 52.037 -0.011 0.000 0.670 117 A CB -1.085 17.905 19.000 -0.017 0.000 0.804 117 A HN 0.851 nan 8.150 nan 0.000 0.453 118 A N -1.779 121.036 122.820 -0.008 0.000 2.238 118 A HA 0.422 4.742 4.320 -0.000 0.000 0.208 118 A C 1.723 179.306 177.584 -0.001 0.000 1.177 118 A CA 1.144 53.178 52.037 -0.005 0.000 0.804 118 A CB -0.759 18.236 19.000 -0.007 0.000 0.823 118 A HN 1.746 nan 8.150 nan 0.000 0.482 119 G N -1.711 107.090 108.800 0.002 0.000 2.175 119 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 119 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 119 G C 0.143 175.046 174.900 0.005 0.000 0.982 119 G CA 0.064 45.167 45.100 0.005 0.000 0.641 119 G HN 0.805 nan 8.290 nan 0.000 0.527 120 V N 2.223 122.140 119.914 0.004 0.000 2.461 120 V HA 0.420 4.540 4.120 -0.000 0.000 0.275 120 V C -1.538 174.564 176.094 0.013 0.000 1.047 120 V CA -1.537 60.766 62.300 0.005 0.000 0.955 120 V CB 1.272 33.094 31.823 -0.000 0.000 0.988 120 V HN 0.119 nan 8.190 nan 0.000 0.471 121 P HA 0.171 nan 4.420 nan 0.000 0.268 121 P C -0.342 176.986 177.300 0.047 0.000 1.204 121 P CA 0.236 63.355 63.100 0.032 0.000 0.768 121 P CB 0.404 32.119 31.700 0.025 0.000 0.842 122 M N 1.959 121.606 119.600 0.079 0.000 2.409 122 M HA 0.513 4.993 4.480 -0.000 0.000 0.329 122 M C 0.581 176.993 176.300 0.188 0.000 1.180 122 M CA -0.845 54.525 55.300 0.116 0.000 1.053 122 M CB 1.536 34.194 32.600 0.097 0.000 1.586 122 M HN 0.290 nan 8.290 nan 0.000 0.461 123 A N 2.699 125.683 122.820 0.274 0.000 2.425 123 A HA 0.449 4.769 4.320 -0.000 0.000 0.242 123 A C -2.411 175.395 177.584 0.371 0.000 1.077 123 A CA -1.222 51.007 52.037 0.319 0.000 0.781 123 A CB -0.791 18.435 19.000 0.377 0.000 1.020 123 A HN 0.441 nan 8.150 nan 0.000 0.494 124 P HA 0.068 nan 4.420 nan 0.000 0.261 124 P C -0.575 176.823 177.300 0.163 0.000 1.173 124 P CA 1.134 64.312 63.100 0.130 0.000 0.760 124 P CB 0.133 31.855 31.700 0.037 0.000 0.783 125 H N 1.828 120.813 119.070 -0.141 0.000 3.037 125 H HA 0.524 5.080 4.556 -0.000 0.000 0.355 125 H C -1.433 173.746 175.328 -0.248 0.000 1.263 125 H CA -1.050 54.723 56.048 -0.458 0.000 1.129 125 H CB 0.862 30.057 29.762 -0.946 0.000 1.861 125 H HN 0.173 nan 8.280 nan 0.000 0.546 126 I N 2.449 122.854 120.570 -0.275 0.000 2.389 126 I HA 0.147 4.317 4.170 -0.000 0.000 0.288 126 I C -0.334 175.757 176.117 -0.044 0.000 0.999 126 I CA -0.803 60.398 61.300 -0.165 0.000 1.129 126 I CB 1.494 39.395 38.000 -0.166 0.000 1.288 126 I HN 0.399 nan 8.210 nan 0.000 0.444 127 N N 7.796 126.568 118.700 0.120 0.000 2.497 127 N HA 0.459 5.199 4.740 -0.000 0.000 0.271 127 N C -0.666 174.966 175.510 0.204 0.000 1.142 127 N CA 0.111 53.304 53.050 0.239 0.000 0.965 127 N CB 1.905 40.608 38.487 0.360 0.000 1.077 127 N HN 0.444 nan 8.380 nan 0.000 0.462 128 I N 0.744 121.442 120.570 0.214 0.000 2.608 128 I HA 0.199 4.369 4.170 -0.000 0.000 0.295 128 I C -0.275 175.956 176.117 0.190 0.000 1.049 128 I CA -0.569 60.803 61.300 0.120 0.000 1.063 128 I CB 1.984 40.013 38.000 0.048 0.000 1.248 128 I HN 0.232 nan 8.210 nan 0.000 0.424 129 S N 5.759 121.510 115.700 0.084 0.000 2.552 129 S HA 0.538 5.008 4.470 -0.000 0.000 0.314 129 S C -0.858 173.610 174.600 -0.220 0.000 1.099 129 S CA -0.430 57.749 58.200 -0.036 0.000 1.070 129 S CB 1.515 64.745 63.200 0.049 0.000 0.998 129 S HN 0.388 nan 8.310 nan 0.000 0.474 130 L N 4.465 125.486 121.223 -0.336 0.000 2.282 130 L HA 0.744 5.084 4.340 -0.000 0.000 0.288 130 L C -1.709 174.904 176.870 -0.428 0.000 1.033 130 L CA -0.095 54.587 54.840 -0.264 0.000 0.807 130 L CB 0.140 42.111 42.059 -0.147 0.000 1.209 130 L HN 0.490 nan 8.230 nan 0.000 0.423 131 F N 4.338 124.297 119.950 0.015 0.000 2.532 131 F HA 0.911 5.438 4.527 0.000 0.000 0.321 131 F C 0.284 176.134 175.800 0.082 0.000 1.089 131 F CA -0.136 57.918 58.000 0.090 0.000 0.926 131 F CB 2.068 41.210 39.000 0.237 0.000 1.168 131 F HN 0.738 nan 8.300 nan 0.000 0.459 132 A N 1.909 124.849 122.820 0.201 0.000 2.567 132 A HA 0.576 4.896 4.320 -0.000 0.000 0.291 132 A C -0.970 176.656 177.584 0.070 0.000 1.048 132 A CA -1.078 51.037 52.037 0.130 0.000 0.661 132 A CB 1.094 20.154 19.000 0.099 0.000 1.288 132 A HN 0.822 nan 8.150 nan 0.000 0.424 133 R N 0.250 120.772 120.500 0.037 0.000 2.538 133 R HA 0.296 4.636 4.340 -0.000 0.000 0.273 133 R C 1.311 177.614 176.300 0.005 0.000 0.967 133 R CA 2.290 58.388 56.100 -0.002 0.000 1.101 133 R CB -0.102 30.174 30.300 -0.039 0.000 0.908 133 R HN 2.484 nan 8.270 nan 0.000 0.411 134 G N 3.749 112.547 108.800 -0.004 0.000 2.205 134 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.261 134 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.261 134 G C 0.226 175.114 174.900 -0.018 0.000 0.980 134 G CA 0.315 45.411 45.100 -0.007 0.000 0.632 134 G HN 0.584 nan 8.290 nan 0.000 0.533 135 I N 1.847 122.407 120.570 -0.017 0.000 2.307 135 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 135 I C 0.946 177.044 176.117 -0.032 0.000 1.054 135 I CA -0.854 60.416 61.300 -0.050 0.000 1.218 135 I CB 1.052 39.008 38.000 -0.073 0.000 1.398 135 I HN -0.047 nan 8.210 nan 0.000 0.475 136 N N 5.265 123.937 118.700 -0.047 0.000 2.171 136 N HA 0.063 4.803 4.740 -0.000 0.000 0.184 136 N C 0.335 175.830 175.510 -0.023 0.000 1.021 136 N CA 1.235 54.269 53.050 -0.026 0.000 0.854 136 N CB 0.709 39.175 38.487 -0.034 0.000 0.994 136 N HN 0.524 nan 8.380 nan 0.000 0.426 137 I N 1.427 121.944 120.570 -0.089 0.000 2.582 137 I HA 0.102 4.272 4.170 -0.000 0.000 0.292 137 I C -0.290 175.645 176.117 -0.304 0.000 1.066 137 I CA -0.910 60.309 61.300 -0.136 0.000 1.053 137 I CB 1.553 39.444 38.000 -0.181 0.000 1.241 137 I HN 0.137 nan 8.210 nan 0.000 0.421 138 H N 6.562 125.403 119.070 -0.381 0.000 2.771 138 H HA 0.262 4.818 4.556 -0.000 0.000 0.364 138 H C -1.343 173.572 175.328 -0.688 0.000 1.133 138 H CA -0.365 55.259 56.048 -0.706 0.000 1.423 138 H CB 0.612 29.507 29.762 -1.444 0.000 1.425 138 H HN 0.474 nan 8.280 nan 0.000 0.606 139 L N 3.196 124.036 121.223 -0.639 0.000 2.282 139 L HA 0.216 4.556 4.340 -0.000 0.000 0.288 139 L C 0.354 177.022 176.870 -0.337 0.000 1.033 139 L CA -0.607 53.864 54.840 -0.614 0.000 0.807 139 L CB 0.921 42.397 42.059 -0.972 0.000 1.209 139 L HN 0.552 nan 8.230 nan 0.000 0.423 140 H N 1.573 120.651 119.070 0.013 0.000 2.467 140 H HA 0.515 5.071 4.556 0.000 0.000 0.331 140 H C -0.215 175.381 175.328 0.448 0.000 1.120 140 H CA -0.086 56.120 56.048 0.263 0.000 1.270 140 H CB 2.273 32.227 29.762 0.319 0.000 1.466 140 H HN 0.536 nan 8.280 nan 0.000 0.504 141 T N 1.744 116.656 114.554 0.597 0.000 2.665 141 T HA 0.475 4.825 4.350 -0.000 0.000 0.303 141 T C -1.165 173.829 174.700 0.489 0.000 1.334 141 T CA -0.800 61.593 62.100 0.489 0.000 1.011 141 T CB 1.632 70.709 68.868 0.347 0.000 1.573 141 T HN 0.635 nan 8.240 nan 0.000 0.492 142 R N 0.903 121.648 120.500 0.409 0.000 2.686 142 R HA 0.596 4.936 4.340 -0.000 0.000 0.283 142 R C -1.227 174.967 176.300 -0.176 0.000 0.978 142 R CA -0.824 55.367 56.100 0.151 0.000 0.897 142 R CB 2.099 32.505 30.300 0.177 0.000 1.192 142 R HN 0.548 nan 8.270 nan 0.000 0.457 143 L N 3.536 124.430 121.223 -0.549 0.000 2.257 143 L HA 0.451 4.791 4.340 -0.000 0.000 0.290 143 L C -1.330 175.054 176.870 -0.811 0.000 1.044 143 L CA -0.421 53.813 54.840 -1.008 0.000 0.810 143 L CB 0.307 41.677 42.059 -1.148 0.000 1.193 143 L HN 0.564 nan 8.230 nan 0.000 0.425 144 Y N 3.899 123.865 120.300 -0.556 0.000 2.596 144 Y HA 0.555 5.105 4.550 -0.000 0.000 0.326 144 Y C -0.563 174.958 175.900 -0.631 0.000 1.167 144 Y CA -0.340 57.497 58.100 -0.439 0.000 1.246 144 Y CB 1.480 39.881 38.460 -0.099 0.000 1.347 144 Y HN 0.359 nan 8.280 nan 0.000 0.515 145 F N 0.435 120.424 119.950 0.065 0.000 2.520 145 F HA 0.222 4.749 4.527 -0.000 0.000 0.322 145 F C 0.700 176.562 175.800 0.104 0.000 1.103 145 F CA -1.143 56.826 58.000 -0.050 0.000 0.926 145 F CB 1.292 40.108 39.000 -0.308 0.000 1.154 145 F HN 0.536 nan 8.300 nan 0.000 0.453 146 D N -0.219 120.395 120.400 0.356 0.000 2.347 146 D HA -0.132 4.508 4.640 -0.000 0.000 0.215 146 D C 0.687 177.121 176.300 0.224 0.000 0.976 146 D CA 0.655 54.805 54.000 0.249 0.000 0.884 146 D CB -0.445 40.483 40.800 0.213 0.000 0.915 146 D HN 0.554 nan 8.370 nan 0.000 0.526 147 D N 0.017 120.588 120.400 0.286 0.000 2.336 147 D HA -0.019 4.620 4.640 -0.000 0.000 0.228 147 D C 0.340 176.726 176.300 0.143 0.000 1.120 147 D CA -0.047 54.069 54.000 0.195 0.000 0.839 147 D CB -0.115 40.811 40.800 0.210 0.000 0.932 147 D HN 0.078 nan 8.370 nan 0.000 0.509 148 E N 0.156 120.452 120.200 0.160 0.000 2.869 148 E HA 0.305 4.655 4.350 -0.000 0.000 0.207 148 E C 1.257 177.918 176.600 0.102 0.000 0.986 148 E CA -0.261 56.212 56.400 0.123 0.000 1.131 148 E CB 0.884 30.681 29.700 0.162 0.000 1.098 148 E HN 0.282 nan 8.360 nan 0.000 0.459 149 A N 0.894 123.764 122.820 0.084 0.000 1.927 149 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 149 A C 2.113 179.719 177.584 0.036 0.000 1.185 149 A CA 1.635 53.705 52.037 0.055 0.000 0.639 149 A CB -0.241 18.788 19.000 0.047 0.000 0.820 149 A HN 0.259 nan 8.150 nan 0.000 0.451 150 Q N -1.142 118.679 119.800 0.035 0.000 2.046 150 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 150 Q C 2.556 178.571 176.000 0.025 0.000 0.975 150 Q CA 1.295 57.112 55.803 0.024 0.000 0.836 150 Q CB -0.378 28.372 28.738 0.020 0.000 0.896 150 Q HN 0.699 nan 8.270 nan 0.000 0.428 151 A N 1.790 124.634 122.820 0.040 0.000 1.883 151 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 151 A C 1.778 179.389 177.584 0.045 0.000 1.186 151 A CA 1.735 53.803 52.037 0.052 0.000 0.624 151 A CB -0.584 18.463 19.000 0.078 0.000 0.822 151 A HN 0.316 nan 8.150 nan 0.000 0.444 152 N N 0.525 119.247 118.700 0.037 0.000 2.120 152 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 152 N C 1.822 177.286 175.510 -0.076 0.000 1.024 152 N CA 1.551 54.572 53.050 -0.047 0.000 0.852 152 N CB -0.674 37.780 38.487 -0.055 0.000 1.003 152 N HN 0.476 nan 8.380 nan 0.000 0.424 153 A N 0.853 123.653 122.820 -0.033 0.000 2.024 153 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 153 A C 1.766 179.332 177.584 -0.029 0.000 1.164 153 A CA 1.419 53.437 52.037 -0.032 0.000 0.643 153 A CB -0.187 18.805 19.000 -0.013 0.000 0.806 153 A HN 0.292 nan 8.150 nan 0.000 0.451 154 K N -1.628 118.761 120.400 -0.019 0.000 2.373 154 K HA 0.175 4.495 4.320 -0.000 0.000 0.202 154 K C -0.124 176.468 176.600 -0.013 0.000 1.025 154 K CA -0.329 55.951 56.287 -0.012 0.000 1.115 154 K CB 0.265 32.765 32.500 0.000 0.000 0.858 154 K HN 0.357 nan 8.250 nan 0.000 0.525 155 C N 3.701 122.983 119.300 -0.030 0.000 2.627 155 C HA 0.144 4.604 4.460 -0.000 0.000 0.404 155 C C -0.909 174.060 174.990 -0.036 0.000 1.340 155 C CA -1.934 57.072 59.018 -0.020 0.000 1.758 155 C CB 0.396 28.103 27.740 -0.054 0.000 2.501 155 C HN 0.367 nan 8.230 nan 0.000 0.588 156 P HA -0.075 nan 4.420 nan 0.000 0.226 156 P C 1.336 178.608 177.300 -0.047 0.000 1.153 156 P CA 1.262 64.344 63.100 -0.031 0.000 0.777 156 P CB 0.140 31.824 31.700 -0.026 0.000 0.794 157 V N 0.119 119.995 119.914 -0.062 0.000 2.426 157 V HA -0.106 4.014 4.120 -0.000 0.000 0.242 157 V C 2.764 178.835 176.094 -0.038 0.000 1.036 157 V CA 0.980 63.223 62.300 -0.094 0.000 1.044 157 V CB -1.057 30.659 31.823 -0.179 0.000 0.688 157 V HN -0.014 nan 8.190 nan 0.000 0.462 158 L N 0.675 121.852 121.223 -0.077 0.000 2.081 158 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 158 L C 2.219 179.060 176.870 -0.049 0.000 1.080 158 L CA 1.524 56.295 54.840 -0.116 0.000 0.754 158 L CB -0.627 41.225 42.059 -0.344 0.000 0.893 158 L HN 0.430 nan 8.230 nan 0.000 0.433 159 N N -0.140 118.531 118.700 -0.048 0.000 2.573 159 N HA -0.084 4.656 4.740 -0.000 0.000 0.187 159 N C 1.668 177.178 175.510 0.000 0.000 1.107 159 N CA 0.734 53.769 53.050 -0.025 0.000 0.918 159 N CB -0.072 38.399 38.487 -0.026 0.000 0.966 159 N HN 0.377 nan 8.380 nan 0.000 0.448 160 L N 0.292 121.526 121.223 0.017 0.000 2.418 160 L HA 0.145 4.485 4.340 -0.000 0.000 0.218 160 L C 0.384 177.298 176.870 0.072 0.000 1.125 160 L CA 0.176 55.040 54.840 0.041 0.000 0.835 160 L CB -0.013 42.071 42.059 0.041 0.000 0.953 160 L HN 0.019 nan 8.230 nan 0.000 0.454 161 I N 0.449 121.068 120.570 0.081 0.000 2.436 161 I HA -0.083 4.087 4.170 -0.000 0.000 0.289 161 I C 1.476 177.608 176.117 0.026 0.000 1.083 161 I CA 0.194 61.533 61.300 0.066 0.000 1.372 161 I CB 0.943 38.978 38.000 0.058 0.000 1.408 161 I HN 0.160 nan 8.210 nan 0.000 0.516 162 E N 4.775 124.988 120.200 0.022 0.000 2.077 162 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 162 E C 0.358 176.958 176.600 0.001 0.000 0.989 162 E CA 1.025 57.432 56.400 0.011 0.000 0.800 162 E CB 0.377 30.084 29.700 0.012 0.000 0.746 162 E HN 0.533 nan 8.360 nan 0.000 0.452 163 Q N 0.061 119.858 119.800 -0.004 0.000 2.303 163 Q HA 0.141 4.481 4.340 -0.000 0.000 0.257 163 Q C -1.954 174.036 176.000 -0.016 0.000 0.941 163 Q CA -2.065 53.731 55.803 -0.011 0.000 0.931 163 Q CB 1.369 30.099 28.738 -0.015 0.000 1.215 163 Q HN 0.091 nan 8.270 nan 0.000 0.437 164 P HA -0.266 nan 4.420 nan 0.000 0.218 164 P C 1.200 178.486 177.300 -0.023 0.000 1.154 164 P CA 1.476 64.563 63.100 -0.021 0.000 0.872 164 P CB 0.356 32.046 31.700 -0.017 0.000 0.790 165 Q N -0.641 119.146 119.800 -0.022 0.000 2.170 165 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 165 Q C 2.128 178.108 176.000 -0.034 0.000 0.976 165 Q CA 1.303 57.091 55.803 -0.025 0.000 0.858 165 Q CB -0.069 28.654 28.738 -0.024 0.000 0.907 165 Q HN 0.234 nan 8.270 nan 0.000 0.433 166 R N -0.403 120.074 120.500 -0.038 0.000 2.119 166 R HA 0.007 4.347 4.340 -0.000 0.000 0.222 166 R C 2.280 178.548 176.300 -0.053 0.000 1.088 166 R CA 0.603 56.671 56.100 -0.055 0.000 0.984 166 R CB -0.096 30.169 30.300 -0.058 0.000 0.884 166 R HN 0.220 nan 8.270 nan 0.000 0.447 167 R N 1.127 121.603 120.500 -0.039 0.000 2.117 167 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 167 R C 1.940 178.223 176.300 -0.028 0.000 1.143 167 R CA 1.685 57.760 56.100 -0.042 0.000 0.968 167 R CB -0.161 30.106 30.300 -0.055 0.000 0.863 167 R HN 0.358 nan 8.270 nan 0.000 0.444 168 E N -0.491 119.697 120.200 -0.019 0.000 2.204 168 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 168 E C 1.913 178.528 176.600 0.026 0.000 0.990 168 E CA 1.632 58.035 56.400 0.004 0.000 0.821 168 E CB -0.108 29.589 29.700 -0.004 0.000 0.750 168 E HN 0.493 nan 8.360 nan 0.000 0.477 169 T N -0.706 113.845 114.554 -0.004 0.000 2.946 169 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 169 T C 1.587 176.355 174.700 0.114 0.000 1.104 169 T CA 0.755 62.845 62.100 -0.016 0.000 1.114 169 T CB -0.111 68.693 68.868 -0.106 0.000 0.867 169 T HN 0.107 nan 8.240 nan 0.000 0.513 170 L N 0.421 121.750 121.223 0.178 0.000 2.628 170 L HA 0.379 4.719 4.340 -0.000 0.000 0.229 170 L C -0.011 177.070 176.870 0.353 0.000 1.137 170 L CA -0.193 54.863 54.840 0.361 0.000 0.909 170 L CB 0.117 42.336 42.059 0.266 0.000 1.137 170 L HN 0.280 nan 8.230 nan 0.000 0.470 171 I N 1.022 121.756 120.570 0.273 0.000 2.330 171 I HA 0.312 4.482 4.170 -0.000 0.000 0.286 171 I C 0.720 176.985 176.117 0.246 0.000 1.025 171 I CA -0.351 61.063 61.300 0.190 0.000 1.197 171 I CB 1.055 39.126 38.000 0.119 0.000 1.358 171 I HN -0.089 nan 8.210 nan 0.000 0.467 172 A N 6.835 129.767 122.820 0.187 0.000 2.445 172 A HA 0.218 4.538 4.320 -0.000 0.000 0.242 172 A C 0.379 178.148 177.584 0.308 0.000 1.075 172 A CA -0.322 51.884 52.037 0.282 0.000 0.777 172 A CB 0.397 19.469 19.000 0.119 0.000 1.013 172 A HN 0.737 nan 8.150 nan 0.000 0.493 173 K N 2.053 122.624 120.400 0.286 0.000 2.234 173 K HA 0.231 4.551 4.320 -0.000 0.000 0.277 173 K C 0.158 176.873 176.600 0.192 0.000 1.038 173 K CA -0.490 55.928 56.287 0.218 0.000 0.888 173 K CB 0.517 33.089 32.500 0.120 0.000 1.091 173 K HN 0.775 nan 8.250 nan 0.000 0.467 174 R N 3.676 124.256 120.500 0.133 0.000 2.537 174 R HA 0.091 4.431 4.340 -0.000 0.000 0.280 174 R C -0.450 175.753 176.300 -0.160 0.000 1.058 174 R CA 0.131 56.086 56.100 -0.241 0.000 1.057 174 R CB -0.031 30.123 30.300 -0.243 0.000 0.973 174 R HN 0.927 nan 8.270 nan 0.000 0.438 175 C N 0.448 119.614 119.300 -0.223 0.000 3.251 175 C HA 0.604 5.064 4.460 -0.000 0.000 0.376 175 C C -1.524 173.386 174.990 -0.133 0.000 1.791 175 C CA -1.058 57.888 59.018 -0.121 0.000 1.163 175 C CB 1.589 29.289 27.740 -0.065 0.000 2.128 175 C HN 0.798 nan 8.230 nan 0.000 0.429 176 E N 0.054 120.207 120.200 -0.079 0.000 2.275 176 E HA 0.639 4.989 4.350 -0.000 0.000 0.270 176 E C -1.703 174.875 176.600 -0.037 0.000 0.882 176 E CA -0.483 55.882 56.400 -0.059 0.000 0.758 176 E CB 2.524 32.196 29.700 -0.046 0.000 1.195 176 E HN 0.525 nan 8.360 nan 0.000 0.419 177 V N 2.768 122.667 119.914 -0.025 0.000 2.540 177 V HA 0.127 4.247 4.120 -0.000 0.000 0.302 177 V C 0.134 176.231 176.094 0.005 0.000 1.035 177 V CA -0.638 61.655 62.300 -0.012 0.000 0.873 177 V CB 1.669 33.483 31.823 -0.014 0.000 0.992 177 V HN 0.829 nan 8.190 nan 0.000 0.428 178 D N 4.233 124.638 120.400 0.008 0.000 2.713 178 D HA -0.238 4.402 4.640 -0.000 0.000 0.231 178 D C 1.336 177.643 176.300 0.011 0.000 1.173 178 D CA 1.446 55.454 54.000 0.014 0.000 0.628 178 D CB -0.556 40.260 40.800 0.027 0.000 1.033 178 D HN 1.400 nan 8.370 nan 0.000 0.419 179 G N -0.773 108.028 108.800 0.002 0.000 2.184 179 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 179 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 179 G C 0.309 175.209 174.900 -0.001 0.000 0.975 179 G CA 0.679 45.778 45.100 -0.002 0.000 0.642 179 G HN 0.317 nan 8.290 nan 0.000 0.536 180 K N 1.132 121.535 120.400 0.005 0.000 2.123 180 K HA 0.544 4.864 4.320 -0.000 0.000 0.259 180 K C 0.443 177.037 176.600 -0.010 0.000 0.960 180 K CA -0.448 55.847 56.287 0.013 0.000 0.872 180 K CB 0.970 33.496 32.500 0.044 0.000 1.079 180 K HN 0.102 nan 8.250 nan 0.000 0.440 181 T N 1.692 116.237 114.554 -0.014 0.000 2.871 181 T HA 0.300 4.650 4.350 -0.000 0.000 0.296 181 T C 0.028 174.696 174.700 -0.053 0.000 0.998 181 T CA 0.076 62.136 62.100 -0.066 0.000 1.162 181 T CB 0.229 69.073 68.868 -0.039 0.000 0.947 181 T HN 0.601 nan 8.240 nan 0.000 0.536 182 A N 3.341 126.065 122.820 -0.160 0.000 2.566 182 A HA 0.798 5.118 4.320 -0.000 0.000 0.292 182 A C -1.858 175.586 177.584 -0.234 0.000 1.112 182 A CA -0.880 51.114 52.037 -0.071 0.000 0.707 182 A CB 1.389 20.360 19.000 -0.047 0.000 1.302 182 A HN 0.728 nan 8.150 nan 0.000 0.409 183 Y N -0.175 120.182 120.300 0.094 0.000 2.442 183 Y HA 0.648 5.198 4.550 0.000 0.000 0.344 183 Y C 0.230 176.173 175.900 0.072 0.000 0.976 183 Y CA -0.496 57.677 58.100 0.123 0.000 1.040 183 Y CB 2.061 40.657 38.460 0.226 0.000 1.228 183 Y HN 0.799 nan 8.280 nan 0.000 0.451 184 R N 3.136 123.761 120.500 0.208 0.000 2.294 184 R HA 0.545 4.885 4.340 -0.000 0.000 0.319 184 R C -2.013 174.426 176.300 0.231 0.000 0.984 184 R CA -0.460 55.704 56.100 0.107 0.000 0.861 184 R CB 0.612 30.928 30.300 0.026 0.000 1.104 184 R HN 0.654 nan 8.270 nan 0.000 0.451 185 F N 4.911 124.875 119.950 0.024 0.000 2.691 185 F HA 0.337 4.864 4.527 -0.000 0.000 0.371 185 F C -1.109 174.792 175.800 0.167 0.000 1.159 185 F CA -1.099 56.975 58.000 0.123 0.000 1.174 185 F CB 0.752 39.882 39.000 0.216 0.000 1.419 185 F HN 0.550 nan 8.300 nan 0.000 0.514 186 D N 5.361 125.641 120.400 -0.201 0.000 2.345 186 D HA 0.329 4.969 4.640 -0.000 0.000 0.247 186 D C 0.115 176.192 176.300 -0.372 0.000 1.108 186 D CA 0.434 54.348 54.000 -0.143 0.000 0.894 186 D CB 1.866 42.691 40.800 0.041 0.000 1.203 186 D HN 0.391 nan 8.370 nan 0.000 0.430 187 I N 1.915 122.422 120.570 -0.106 0.000 2.404 187 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 187 I C 0.296 176.490 176.117 0.128 0.000 0.992 187 I CA -0.699 60.559 61.300 -0.070 0.000 1.149 187 I CB 1.408 39.456 38.000 0.079 0.000 1.315 187 I HN -0.043 nan 8.210 nan 0.000 0.446 188 R N 5.817 126.364 120.500 0.078 0.000 2.337 188 R HA 0.456 4.796 4.340 -0.000 0.000 0.319 188 R C 0.692 177.101 176.300 0.182 0.000 0.954 188 R CA -0.420 55.760 56.100 0.134 0.000 0.840 188 R CB 1.508 31.824 30.300 0.027 0.000 1.164 188 R HN 0.658 nan 8.270 nan 0.000 0.472 189 I N 0.912 121.623 120.570 0.236 0.000 2.394 189 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 189 I C 0.865 177.125 176.117 0.239 0.000 1.136 189 I CA 1.288 62.767 61.300 0.299 0.000 1.425 189 I CB 0.125 38.200 38.000 0.126 0.000 1.079 189 I HN 0.511 nan 8.210 nan 0.000 0.425 190 Q N -0.079 119.800 119.800 0.131 0.000 2.340 190 Q HA 0.471 4.811 4.340 -0.000 0.000 0.276 190 Q C -0.374 175.648 176.000 0.037 0.000 1.048 190 Q CA 0.129 55.980 55.803 0.079 0.000 0.832 190 Q CB 2.196 30.968 28.738 0.057 0.000 1.373 190 Q HN 0.294 nan 8.270 nan 0.000 0.409 191 G N 2.454 111.264 108.800 0.017 0.000 2.466 191 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 191 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 191 G C -0.837 174.048 174.900 -0.024 0.000 1.237 191 G CA -0.162 44.934 45.100 -0.007 0.000 0.954 191 G HN 0.710 nan 8.290 nan 0.000 0.580 192 E N 1.571 121.748 120.200 -0.039 0.000 2.366 192 E HA 0.390 4.740 4.350 -0.000 0.000 0.266 192 E C 1.383 177.945 176.600 -0.065 0.000 1.015 192 E CA 1.094 57.464 56.400 -0.051 0.000 0.906 192 E CB -0.135 29.530 29.700 -0.058 0.000 0.979 192 E HN 2.305 nan 8.360 nan 0.000 0.443 193 G N 4.044 112.805 108.800 -0.066 0.000 2.153 193 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.252 193 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.252 193 G C 0.168 175.014 174.900 -0.089 0.000 0.994 193 G CA 0.606 45.659 45.100 -0.080 0.000 0.698 193 G HN 0.704 nan 8.290 nan 0.000 0.521 194 E N 1.202 121.359 120.200 -0.072 0.000 2.820 194 E HA 0.198 4.548 4.350 -0.000 0.000 0.251 194 E C 0.777 177.263 176.600 -0.190 0.000 0.944 194 E CA 0.579 56.933 56.400 -0.078 0.000 0.955 194 E CB 0.148 29.827 29.700 -0.036 0.000 0.904 194 E HN 0.286 nan 8.360 nan 0.000 0.513 195 T N 3.459 117.831 114.554 -0.302 0.000 2.940 195 T HA 0.035 4.385 4.350 -0.000 0.000 0.309 195 T C -0.002 174.164 174.700 -0.890 0.000 1.056 195 T CA -0.609 61.159 62.100 -0.553 0.000 1.137 195 T CB 0.862 69.355 68.868 -0.627 0.000 0.976 195 T HN 0.272 nan 8.240 nan 0.000 0.547 196 V N 4.361 123.884 119.914 -0.651 0.000 2.585 196 V HA 0.216 4.336 4.120 -0.000 0.000 0.296 196 V C -0.273 175.261 176.094 -0.934 0.000 1.035 196 V CA 0.295 62.215 62.300 -0.634 0.000 1.084 196 V CB -0.427 31.122 31.823 -0.457 0.000 0.953 196 V HN 0.611 nan 8.190 nan 0.000 0.483 197 F N 4.663 124.407 119.950 -0.344 0.000 2.546 197 F HA 0.699 5.226 4.527 -0.000 0.000 0.320 197 F C -0.249 175.401 175.800 -0.250 0.000 1.076 197 F CA -0.993 56.835 58.000 -0.287 0.000 0.928 197 F CB 1.513 40.442 39.000 -0.118 0.000 1.189 197 F HN 0.236 nan 8.300 nan 0.000 0.465 198 F N 0.714 120.868 119.950 0.339 0.000 2.507 198 F HA 0.454 4.981 4.527 0.000 0.000 0.327 198 F C -0.152 175.724 175.800 0.128 0.000 1.068 198 F CA -1.089 57.060 58.000 0.249 0.000 0.965 198 F CB 1.385 40.600 39.000 0.359 0.000 1.192 198 F HN 0.279 nan 8.300 nan 0.000 0.476 199 D N 1.427 122.003 120.400 0.294 0.000 2.481 199 D HA 0.632 5.272 4.640 -0.000 0.000 0.244 199 D C -1.125 175.215 176.300 0.068 0.000 1.057 199 D CA -0.108 53.900 54.000 0.013 0.000 0.848 199 D CB 1.329 42.149 40.800 0.033 0.000 1.388 199 D HN 0.259 nan 8.370 nan 0.000 0.475 200 F N 0.000 119.917 119.950 -0.055 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.948 58.000 -0.086 0.000 1.383 200 F CB 0.000 38.913 39.000 -0.146 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574