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 3h1w_1_A DATA FIRST_RESID -1 DATA SEQUENCE ASMQKLINSV QNYAWGSKTA LTELYGIANP QQQPMAELWM GAHPKSSSRI DATA SEQUENCE TXXXGETVSL RDAIEKNKTA MLGEAVANRF GELPFLFKVL CAAQPLSIQV DATA SEQUENCE HPNKRNSEIG FAKENAAGIP MDAAERNYKD PNHKPELVFA LTPFLAMNAF DATA SEQUENCE REFSDIVSLL QPVAGAHSAI AHFLQVPNAE RLSQLFASLL NMQGEEKSRA DATA SEQUENCE LAVLKAALNS QQGEPWQTIR VISEYYPDDS GLFSPLLLNV VKLNPGEAMF DATA SEQUENCE LFAETPHAYL QGVALEVMAN SDNVLRAGLT PKYIDIPELV ANVKFEPKPA DATA SEQUENCE GELLTAPVKS GAELDFPIPV DDFAFSLHDL ALQETSIGQH SAAILFCVEG DATA SEQUENCE EAVLRKDEQR LVLKPGESAF IGADESPVNA SGTGRLARVY NKL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.609 177.584 0.042 0.000 1.274 -1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 -1 A CB 0.000 19.019 19.000 0.031 0.000 0.831 0 S N 0.302 116.019 115.700 0.028 0.000 2.383 0 S HA -0.037 4.436 4.470 0.004 0.000 0.229 0 S C 0.824 175.441 174.600 0.029 0.000 1.030 0 S CA 1.778 59.992 58.200 0.023 0.000 1.002 0 S CB -0.351 62.850 63.200 0.003 0.000 0.829 0 S HN 0.632 nan 8.310 nan 0.000 0.467 1 M N 2.197 121.815 119.600 0.030 0.000 2.243 1 M HA 0.322 4.805 4.480 0.004 0.000 0.324 1 M C -1.067 175.276 176.300 0.070 0.000 1.031 1 M CA -0.445 54.877 55.300 0.037 0.000 0.949 1 M CB 1.968 34.572 32.600 0.007 0.000 1.615 1 M HN 0.041 nan 8.290 nan 0.000 0.430 2 Q N 2.717 122.592 119.800 0.125 0.000 2.348 2 Q HA 0.423 4.766 4.340 0.004 0.000 0.265 2 Q C -1.093 174.980 176.000 0.122 0.000 0.998 2 Q CA -0.667 55.212 55.803 0.126 0.000 0.831 2 Q CB 2.030 30.863 28.738 0.158 0.000 1.251 2 Q HN 0.598 nan 8.270 nan 0.000 0.456 3 K N 3.548 123.993 120.400 0.076 0.000 2.451 3 K HA 0.168 4.491 4.320 0.004 0.000 0.280 3 K C -0.659 175.984 176.600 0.072 0.000 1.020 3 K CA -0.128 56.199 56.287 0.066 0.000 1.008 3 K CB 0.488 33.011 32.500 0.037 0.000 0.917 3 K HN 0.594 nan 8.250 nan 0.000 0.478 4 L N 5.932 127.207 121.223 0.086 0.000 2.312 4 L HA 0.343 4.686 4.340 0.004 0.000 0.281 4 L C -0.012 176.890 176.870 0.053 0.000 1.070 4 L CA -0.650 54.240 54.840 0.083 0.000 0.805 4 L CB 1.093 43.226 42.059 0.123 0.000 1.174 4 L HN 0.564 nan 8.230 nan 0.000 0.434 5 I N 3.760 124.353 120.570 0.038 0.000 2.304 5 I HA 0.239 4.412 4.170 0.004 0.000 0.291 5 I C -0.314 175.820 176.117 0.028 0.000 1.018 5 I CA -0.321 60.993 61.300 0.024 0.000 1.260 5 I CB 0.664 38.670 38.000 0.010 0.000 1.390 5 I HN 0.574 nan 8.210 nan 0.000 0.475 6 N N 4.265 122.981 118.700 0.026 0.000 2.361 6 N HA 0.363 5.106 4.740 0.004 0.000 0.302 6 N C -0.806 174.702 175.510 -0.004 0.000 1.074 6 N CA -0.567 52.505 53.050 0.037 0.000 0.850 6 N CB 2.126 40.643 38.487 0.050 0.000 1.228 6 N HN 0.401 nan 8.380 nan 0.000 0.491 7 S N 0.410 116.104 115.700 -0.011 0.000 2.545 7 S HA 0.321 4.794 4.470 0.004 0.000 0.275 7 S C 0.217 174.692 174.600 -0.210 0.000 1.299 7 S CA -0.654 57.467 58.200 -0.131 0.000 1.048 7 S CB 0.860 63.936 63.200 -0.207 0.000 0.938 7 S HN 0.227 nan 8.310 nan 0.000 0.496 8 V N 4.407 124.167 119.914 -0.256 0.000 2.357 8 V HA 0.273 4.396 4.120 0.004 0.000 0.284 8 V C -0.182 175.629 176.094 -0.471 0.000 1.018 8 V CA -0.793 61.326 62.300 -0.301 0.000 0.841 8 V CB 1.428 33.136 31.823 -0.192 0.000 0.991 8 V HN 0.722 nan 8.190 nan 0.000 0.437 9 Q N 3.483 122.875 119.800 -0.680 0.000 2.314 9 Q HA 0.272 4.615 4.340 0.004 0.000 0.257 9 Q C -0.121 175.357 176.000 -0.870 0.000 0.975 9 Q CA 0.057 55.275 55.803 -0.974 0.000 0.933 9 Q CB 0.761 28.595 28.738 -1.506 0.000 1.195 9 Q HN 0.690 nan 8.270 nan 0.000 0.426 10 N N 3.053 121.362 118.700 -0.650 0.000 3.250 10 N HA 0.075 4.818 4.740 0.004 0.000 0.307 10 N C -0.990 174.286 175.510 -0.391 0.000 1.355 10 N CA -0.129 52.657 53.050 -0.440 0.000 1.192 10 N CB 0.123 38.449 38.487 -0.268 0.000 1.478 10 N HN 0.334 nan 8.380 nan 0.000 0.543 11 Y N 0.599 120.625 120.300 -0.456 0.000 2.480 11 Y HA 0.086 4.638 4.550 0.004 0.000 0.338 11 Y C 1.632 177.224 175.900 -0.515 0.000 1.220 11 Y CA -1.048 56.732 58.100 -0.535 0.000 1.430 11 Y CB 0.420 38.337 38.460 -0.904 0.000 1.311 11 Y HN 0.246 nan 8.280 nan 0.000 0.575 12 A N 3.939 126.700 122.820 -0.097 0.000 1.986 12 A HA -0.188 4.134 4.320 0.004 0.000 0.220 12 A C 1.685 179.291 177.584 0.036 0.000 1.171 12 A CA 1.648 53.678 52.037 -0.011 0.000 0.640 12 A CB -0.962 18.088 19.000 0.083 0.000 0.811 12 A HN 0.965 nan 8.150 nan 0.000 0.451 13 W N -0.186 121.177 121.300 0.104 0.000 3.180 13 W HA 0.361 5.024 4.660 0.004 0.000 0.254 13 W C 0.515 177.078 176.519 0.073 0.000 1.318 13 W CA -0.300 57.087 57.345 0.070 0.000 1.608 13 W CB -1.023 28.472 29.460 0.058 0.000 1.124 13 W HN 0.270 nan 8.180 nan 0.000 0.694 14 G N 1.627 110.343 108.800 -0.140 0.000 2.606 14 G HA2 0.204 4.166 3.960 0.004 0.000 0.252 14 G HA3 0.204 4.166 3.960 0.004 0.000 0.252 14 G C -0.452 174.460 174.900 0.020 0.000 1.206 14 G CA -0.418 44.612 45.100 -0.118 0.000 0.861 14 G HN 0.064 nan 8.290 nan 0.000 0.561 15 S N -0.803 114.924 115.700 0.045 0.000 2.545 15 S HA 0.187 4.659 4.470 0.004 0.000 0.275 15 S C 1.286 175.889 174.600 0.005 0.000 1.299 15 S CA -0.570 57.656 58.200 0.044 0.000 1.048 15 S CB 0.844 64.080 63.200 0.061 0.000 0.938 15 S HN 0.527 nan 8.310 nan 0.000 0.496 16 K N 2.064 122.468 120.400 0.006 0.000 2.439 16 K HA -0.002 4.321 4.320 0.004 0.000 0.197 16 K C 1.509 178.106 176.600 -0.006 0.000 1.041 16 K CA 1.294 57.576 56.287 -0.008 0.000 0.970 16 K CB 0.051 32.549 32.500 -0.003 0.000 0.773 16 K HN 0.841 nan 8.250 nan 0.000 0.479 17 T N -4.217 110.339 114.554 0.002 0.000 2.980 17 T HA 0.272 4.625 4.350 0.004 0.000 0.252 17 T C 2.002 176.697 174.700 -0.008 0.000 0.962 17 T CA 0.193 62.291 62.100 -0.002 0.000 0.932 17 T CB 0.210 69.079 68.868 0.000 0.000 1.188 17 T HN 0.016 nan 8.240 nan 0.000 0.500 18 A N 2.453 125.273 122.820 -0.000 0.000 1.859 18 A HA 0.085 4.407 4.320 0.004 0.000 0.217 18 A C 2.283 179.839 177.584 -0.048 0.000 1.198 18 A CA 1.744 53.771 52.037 -0.017 0.000 0.629 18 A CB -1.174 17.838 19.000 0.021 0.000 0.830 18 A HN 0.507 nan 8.150 nan 0.000 0.446 19 L N -0.726 120.504 121.223 0.012 0.000 2.131 19 L HA -0.162 4.181 4.340 0.004 0.000 0.210 19 L C 2.764 179.663 176.870 0.048 0.000 1.092 19 L CA 1.673 56.560 54.840 0.078 0.000 0.759 19 L CB -0.888 41.253 42.059 0.136 0.000 0.903 19 L HN 0.410 nan 8.230 nan 0.000 0.435 20 T N -0.773 113.789 114.554 0.014 0.000 2.737 20 T HA -0.167 4.186 4.350 0.004 0.000 0.265 20 T C 1.716 176.402 174.700 -0.024 0.000 1.038 20 T CA 1.324 63.429 62.100 0.008 0.000 1.144 20 T CB -0.141 68.728 68.868 0.001 0.000 0.866 20 T HN 0.407 nan 8.240 nan 0.000 0.434 21 E N 0.840 121.007 120.200 -0.054 0.000 2.051 21 E HA -0.042 4.311 4.350 0.004 0.000 0.192 21 E C 2.255 178.776 176.600 -0.133 0.000 0.991 21 E CA 0.880 57.237 56.400 -0.072 0.000 0.799 21 E CB -0.274 29.386 29.700 -0.068 0.000 0.748 21 E HN 0.385 nan 8.360 nan 0.000 0.449 22 L N -0.621 120.437 121.223 -0.275 0.000 2.044 22 L HA -0.138 4.205 4.340 0.004 0.000 0.205 22 L C 1.591 178.203 176.870 -0.430 0.000 1.075 22 L CA 1.032 55.542 54.840 -0.549 0.000 0.747 22 L CB 0.000 41.377 42.059 -1.137 0.000 0.903 22 L HN 0.193 nan 8.230 nan 0.000 0.435 23 Y N -1.530 118.784 120.300 0.024 0.000 2.471 23 Y HA 0.370 4.923 4.550 0.005 0.000 0.249 23 Y C 1.564 177.465 175.900 0.002 0.000 1.116 23 Y CA -0.197 57.910 58.100 0.012 0.000 1.240 23 Y CB 0.246 38.725 38.460 0.033 0.000 1.251 23 Y HN 0.131 nan 8.280 nan 0.000 0.527 24 G N 1.207 110.073 108.800 0.110 0.000 2.143 24 G HA2 -0.302 3.661 3.960 0.004 0.000 0.248 24 G HA3 -0.302 3.661 3.960 0.004 0.000 0.248 24 G C 0.101 175.040 174.900 0.066 0.000 0.991 24 G CA 0.029 45.169 45.100 0.066 0.000 0.689 24 G HN 0.303 nan 8.290 nan 0.000 0.522 25 I N 1.599 122.224 120.570 0.093 0.000 2.533 25 I HA 0.366 4.539 4.170 0.004 0.000 0.284 25 I C 1.304 177.439 176.117 0.031 0.000 1.109 25 I CA 0.196 61.536 61.300 0.067 0.000 1.412 25 I CB 0.985 39.041 38.000 0.094 0.000 1.396 25 I HN 0.374 nan 8.210 nan 0.000 0.543 26 A N 5.601 128.430 122.820 0.015 0.000 2.488 26 A HA 0.178 4.501 4.320 0.004 0.000 0.249 26 A C 0.339 177.918 177.584 -0.008 0.000 1.083 26 A CA -0.026 52.013 52.037 0.002 0.000 0.768 26 A CB -0.025 18.974 19.000 -0.003 0.000 1.017 26 A HN 0.769 nan 8.150 nan 0.000 0.496 27 N N 2.381 121.075 118.700 -0.011 0.000 2.651 27 N HA 0.230 4.973 4.740 0.004 0.000 0.277 27 N C -2.002 173.497 175.510 -0.018 0.000 1.787 27 N CA -1.100 51.938 53.050 -0.020 0.000 0.818 27 N CB 0.938 39.412 38.487 -0.021 0.000 1.316 27 N HN 0.298 nan 8.380 nan 0.000 0.503 28 P HA -0.126 nan 4.420 nan 0.000 0.218 28 P C 0.646 177.936 177.300 -0.017 0.000 1.149 28 P CA 1.127 64.218 63.100 -0.015 0.000 0.817 28 P CB 0.486 32.178 31.700 -0.014 0.000 0.785 29 Q N -0.738 119.049 119.800 -0.022 0.000 2.472 29 Q HA 0.005 4.348 4.340 0.004 0.000 0.208 29 Q C 0.530 176.516 176.000 -0.024 0.000 0.958 29 Q CA 0.415 56.204 55.803 -0.024 0.000 0.932 29 Q CB -0.395 28.325 28.738 -0.030 0.000 1.007 29 Q HN 0.319 nan 8.270 nan 0.000 0.508 30 Q N 0.851 120.637 119.800 -0.024 0.000 2.463 30 Q HA -0.179 4.164 4.340 0.004 0.000 0.299 30 Q C -0.284 175.699 176.000 -0.028 0.000 1.353 30 Q CA 0.748 56.538 55.803 -0.022 0.000 0.828 30 Q CB -1.972 26.758 28.738 -0.014 0.000 1.157 30 Q HN 0.687 nan 8.270 nan 0.000 0.436 31 Q N -0.073 119.702 119.800 -0.042 0.000 2.306 31 Q HA 0.602 4.945 4.340 0.004 0.000 0.241 31 Q C -2.233 173.727 176.000 -0.066 0.000 0.948 31 Q CA -1.964 53.804 55.803 -0.057 0.000 0.886 31 Q CB 0.972 29.665 28.738 -0.076 0.000 1.227 31 Q HN -0.041 nan 8.270 nan 0.000 0.457 32 P HA 0.066 nan 4.420 nan 0.000 0.271 32 P C -0.954 176.254 177.300 -0.154 0.000 1.220 32 P CA 0.333 63.378 63.100 -0.092 0.000 0.768 32 P CB 0.511 32.157 31.700 -0.091 0.000 0.848 33 M N 2.987 122.505 119.600 -0.138 0.000 2.023 33 M HA 0.377 4.859 4.480 0.004 0.000 0.325 33 M C 0.884 177.068 176.300 -0.193 0.000 0.963 33 M CA -0.582 54.614 55.300 -0.174 0.000 0.928 33 M CB 1.977 34.519 32.600 -0.098 0.000 1.429 33 M HN 0.346 nan 8.290 nan 0.000 0.404 34 A N 3.088 125.688 122.820 -0.367 0.000 1.901 34 A HA 0.199 4.521 4.320 0.004 0.000 0.210 34 A C 0.473 177.972 177.584 -0.141 0.000 1.208 34 A CA 0.823 52.572 52.037 -0.481 0.000 0.644 34 A CB 0.410 18.661 19.000 -1.248 0.000 0.863 34 A HN 0.735 nan 8.150 nan 0.000 0.454 35 E N -0.942 119.165 120.200 -0.155 0.000 2.292 35 E HA 0.481 4.834 4.350 0.004 0.000 0.272 35 E C -1.925 174.672 176.600 -0.004 0.000 0.881 35 E CA -0.779 55.672 56.400 0.085 0.000 0.754 35 E CB 2.264 32.191 29.700 0.379 0.000 1.201 35 E HN 0.194 nan 8.360 nan 0.000 0.425 36 L N 3.032 124.305 121.223 0.084 0.000 2.265 36 L HA 0.453 4.795 4.340 0.004 0.000 0.289 36 L C -1.590 175.399 176.870 0.198 0.000 1.033 36 L CA -0.324 54.545 54.840 0.048 0.000 0.814 36 L CB 0.257 42.313 42.059 -0.004 0.000 1.203 36 L HN 0.463 nan 8.230 nan 0.000 0.423 37 W N 6.598 127.836 121.300 -0.104 0.000 2.390 37 W HA 0.548 5.210 4.660 0.004 0.000 0.312 37 W C -0.562 175.926 176.519 -0.052 0.000 1.123 37 W CA -0.976 56.324 57.345 -0.075 0.000 1.202 37 W CB 1.091 30.521 29.460 -0.050 0.000 1.251 37 W HN 0.391 nan 8.180 nan 0.000 0.511 38 M N 4.320 124.005 119.600 0.141 0.000 2.046 38 M HA 0.630 5.113 4.480 0.004 0.000 0.309 38 M C 0.498 176.930 176.300 0.220 0.000 0.935 38 M CA -0.044 55.350 55.300 0.158 0.000 0.915 38 M CB 1.457 34.117 32.600 0.099 0.000 1.474 38 M HN 0.575 nan 8.290 nan 0.000 0.415 39 G N 1.799 110.710 108.800 0.186 0.000 2.404 39 G HA2 0.507 4.470 3.960 0.004 0.000 0.253 39 G HA3 0.507 4.470 3.960 0.004 0.000 0.253 39 G C -1.761 173.179 174.900 0.067 0.000 1.253 39 G CA -0.072 45.108 45.100 0.134 0.000 0.917 39 G HN 0.617 nan 8.290 nan 0.000 0.480 40 A N -0.388 122.440 122.820 0.014 0.000 2.674 40 A HA 0.542 4.865 4.320 0.004 0.000 0.286 40 A C 0.223 177.825 177.584 0.030 0.000 0.980 40 A CA -0.109 51.924 52.037 -0.006 0.000 1.028 40 A CB -0.491 18.452 19.000 -0.096 0.000 1.199 40 A HN 0.856 nan 8.150 nan 0.000 0.499 41 H N 2.011 121.093 119.070 0.020 0.000 2.928 41 H HA 0.076 4.635 4.556 0.005 0.000 0.338 41 H C -1.531 173.858 175.328 0.102 0.000 1.047 41 H CA -0.440 55.632 56.048 0.040 0.000 1.435 41 H CB 1.391 31.177 29.762 0.041 0.000 1.428 41 H HN 0.198 nan 8.280 nan 0.000 0.590 42 P HA -0.115 nan 4.420 nan 0.000 0.222 42 P C 0.997 178.415 177.300 0.197 0.000 1.147 42 P CA 0.905 64.015 63.100 0.016 0.000 0.790 42 P CB 0.480 32.130 31.700 -0.084 0.000 0.780 43 K N -0.485 120.215 120.400 0.501 0.000 2.305 43 K HA 0.113 4.435 4.320 0.004 0.000 0.199 43 K C 0.736 177.504 176.600 0.281 0.000 1.047 43 K CA 0.510 57.041 56.287 0.407 0.000 0.976 43 K CB -0.033 32.755 32.500 0.479 0.000 0.765 43 K HN 0.016 nan 8.250 nan 0.000 0.474 44 S N 0.444 116.363 115.700 0.365 0.000 2.828 44 S HA 0.060 4.533 4.470 0.004 0.000 0.149 44 S C -1.005 173.757 174.600 0.271 0.000 0.924 44 S CA -0.418 57.899 58.200 0.196 0.000 1.044 44 S CB 0.082 63.260 63.200 -0.036 0.000 1.595 44 S HN 0.132 nan 8.310 nan 0.000 0.454 45 S N 2.343 118.152 115.700 0.182 0.000 2.576 45 S HA 0.562 5.035 4.470 0.004 0.000 0.276 45 S C 0.689 175.349 174.600 0.100 0.000 1.339 45 S CA -0.034 58.250 58.200 0.140 0.000 1.039 45 S CB 0.661 63.898 63.200 0.061 0.000 0.902 45 S HN 0.700 nan 8.310 nan 0.000 0.516 46 S N 3.037 118.793 115.700 0.094 0.000 2.580 46 S HA 0.301 4.774 4.470 0.004 0.000 0.266 46 S C 0.243 174.850 174.600 0.011 0.000 1.354 46 S CA -0.280 57.955 58.200 0.059 0.000 1.008 46 S CB 0.194 63.438 63.200 0.073 0.000 0.898 46 S HN 0.707 nan 8.310 nan 0.000 0.555 47 R N 0.498 121.002 120.500 0.006 0.000 2.854 47 R HA 0.723 5.066 4.340 0.004 0.000 0.271 47 R C -0.476 175.818 176.300 -0.010 0.000 0.996 47 R CA -0.770 55.323 56.100 -0.011 0.000 0.961 47 R CB 1.253 31.550 30.300 -0.005 0.000 1.182 47 R HN 0.685 nan 8.270 nan 0.000 0.479 48 I N -2.645 117.913 120.570 -0.019 0.000 2.934 48 I HA 0.616 4.788 4.170 0.004 0.000 0.306 48 I C -0.526 175.591 176.117 -0.000 0.000 1.110 48 I CA -0.794 60.504 61.300 -0.004 0.000 1.019 48 I CB 2.573 40.564 38.000 -0.016 0.000 1.227 48 I HN 0.339 nan 8.210 nan 0.000 0.434 54 E N 0.353 120.554 120.200 0.002 0.000 2.248 54 E HA 0.806 5.158 4.350 0.004 0.000 0.272 54 E C 0.153 176.752 176.600 -0.001 0.000 1.008 54 E CA -0.630 55.770 56.400 -0.000 0.000 0.856 54 E CB 1.257 30.956 29.700 -0.001 0.000 1.120 54 E HN 0.436 nan 8.360 nan 0.000 0.397 55 T N 1.242 115.794 114.554 -0.003 0.000 2.779 55 T HA 0.421 4.773 4.350 0.004 0.000 0.296 55 T C -0.440 174.255 174.700 -0.008 0.000 0.938 55 T CA 0.014 62.111 62.100 -0.005 0.000 1.119 55 T CB 0.317 69.182 68.868 -0.005 0.000 0.891 55 T HN 0.509 nan 8.240 nan 0.000 0.526 56 V N 3.664 123.571 119.914 -0.012 0.000 2.914 56 V HA 0.662 4.785 4.120 0.004 0.000 0.314 56 V C 0.077 176.155 176.094 -0.027 0.000 1.084 56 V CA -0.847 61.443 62.300 -0.018 0.000 0.963 56 V CB 2.437 34.248 31.823 -0.020 0.000 1.025 56 V HN 0.883 nan 8.190 nan 0.000 0.432 57 S N 4.226 119.910 115.700 -0.027 0.000 2.533 57 S HA 0.080 4.553 4.470 0.004 0.000 0.282 57 S C 0.925 175.484 174.600 -0.068 0.000 1.304 57 S CA 0.132 58.313 58.200 -0.033 0.000 1.063 57 S CB 0.737 63.926 63.200 -0.019 0.000 0.881 57 S HN 0.858 nan 8.310 nan 0.000 0.493 58 L N 6.000 127.165 121.223 -0.097 0.000 2.042 58 L HA -0.028 4.315 4.340 0.004 0.000 0.210 58 L C 2.532 179.292 176.870 -0.183 0.000 1.076 58 L CA 1.993 56.714 54.840 -0.199 0.000 0.749 58 L CB -0.779 41.124 42.059 -0.260 0.000 0.893 58 L HN 0.887 nan 8.230 nan 0.000 0.432 59 R N -0.595 119.839 120.500 -0.109 0.000 2.083 59 R HA -0.189 4.153 4.340 0.004 0.000 0.237 59 R C 1.930 178.189 176.300 -0.068 0.000 1.137 59 R CA 1.968 58.017 56.100 -0.084 0.000 0.951 59 R CB -0.348 29.926 30.300 -0.044 0.000 0.851 59 R HN 0.428 nan 8.270 nan 0.000 0.434 60 D N 0.110 120.479 120.400 -0.051 0.000 2.149 60 D HA -0.150 4.493 4.640 0.004 0.000 0.198 60 D C 1.689 177.963 176.300 -0.044 0.000 0.990 60 D CA 1.537 55.515 54.000 -0.037 0.000 0.839 60 D CB -0.272 40.512 40.800 -0.026 0.000 0.948 60 D HN 0.400 nan 8.370 nan 0.000 0.460 61 A N 0.557 123.337 122.820 -0.066 0.000 1.898 61 A HA -0.117 4.205 4.320 0.004 0.000 0.216 61 A C 2.377 179.927 177.584 -0.056 0.000 1.181 61 A CA 0.828 52.826 52.037 -0.064 0.000 0.620 61 A CB -0.656 18.287 19.000 -0.097 0.000 0.819 61 A HN 0.194 nan 8.150 nan 0.000 0.442 62 I N -0.786 119.731 120.570 -0.087 0.000 2.226 62 I HA -0.242 3.930 4.170 0.004 0.000 0.245 62 I C 2.523 178.629 176.117 -0.018 0.000 1.100 62 I CA 1.766 63.036 61.300 -0.049 0.000 1.374 62 I CB -0.301 37.652 38.000 -0.079 0.000 1.057 62 I HN 0.501 nan 8.210 nan 0.000 0.413 63 E N 1.507 121.691 120.200 -0.026 0.000 2.153 63 E HA -0.254 4.099 4.350 0.004 0.000 0.194 63 E C 2.291 178.890 176.600 -0.003 0.000 0.988 63 E CA 1.835 58.228 56.400 -0.013 0.000 0.811 63 E CB 0.041 29.731 29.700 -0.016 0.000 0.746 63 E HN 0.418 nan 8.360 nan 0.000 0.466 64 K N 0.438 120.835 120.400 -0.004 0.000 2.365 64 K HA 0.053 4.376 4.320 0.004 0.000 0.197 64 K C 0.586 177.192 176.600 0.011 0.000 1.042 64 K CA 1.092 57.381 56.287 0.002 0.000 0.987 64 K CB -0.144 32.356 32.500 -0.000 0.000 0.779 64 K HN 0.214 nan 8.250 nan 0.000 0.484 65 N N 0.015 118.725 118.700 0.016 0.000 2.673 65 N HA 0.140 4.882 4.740 0.004 0.000 0.265 65 N C -0.314 175.220 175.510 0.040 0.000 1.709 65 N CA -0.233 52.834 53.050 0.029 0.000 0.792 65 N CB 1.288 39.796 38.487 0.035 0.000 1.286 65 N HN 0.233 nan 8.380 nan 0.000 0.506 66 K N 0.327 120.748 120.400 0.034 0.000 2.026 66 K HA -0.046 4.277 4.320 0.004 0.000 0.208 66 K C 1.524 178.159 176.600 0.058 0.000 1.048 66 K CA 1.503 57.816 56.287 0.043 0.000 0.929 66 K CB 0.121 32.642 32.500 0.034 0.000 0.713 66 K HN 0.137 nan 8.250 nan 0.000 0.439 67 T N 1.116 115.700 114.554 0.049 0.000 2.746 67 T HA -0.144 4.209 4.350 0.004 0.000 0.267 67 T C 1.988 176.725 174.700 0.062 0.000 1.039 67 T CA 1.392 63.523 62.100 0.052 0.000 1.142 67 T CB -0.256 68.636 68.868 0.039 0.000 0.866 67 T HN 0.323 nan 8.240 nan 0.000 0.444 68 A N 1.682 124.538 122.820 0.060 0.000 1.902 68 A HA -0.041 4.282 4.320 0.004 0.000 0.217 68 A C 2.361 179.999 177.584 0.091 0.000 1.181 68 A CA 1.433 53.509 52.037 0.066 0.000 0.623 68 A CB -0.531 18.503 19.000 0.058 0.000 0.818 68 A HN 0.404 nan 8.150 nan 0.000 0.443 69 M N -1.084 118.586 119.600 0.118 0.000 2.287 69 M HA 0.097 4.579 4.480 0.004 0.000 0.266 69 M C 1.894 178.314 176.300 0.201 0.000 1.079 69 M CA 1.117 56.536 55.300 0.198 0.000 1.146 69 M CB -0.543 32.192 32.600 0.225 0.000 1.374 69 M HN 0.342 nan 8.290 nan 0.000 0.435 70 L N -0.574 120.739 121.223 0.150 0.000 2.408 70 L HA 0.307 4.650 4.340 0.004 0.000 0.215 70 L C 0.891 177.837 176.870 0.126 0.000 1.081 70 L CA 0.127 55.051 54.840 0.140 0.000 0.840 70 L CB -0.287 41.840 42.059 0.113 0.000 1.002 70 L HN 0.464 nan 8.230 nan 0.000 0.468 71 G N -0.254 108.610 108.800 0.107 0.000 2.690 71 G HA2 -0.128 3.834 3.960 0.004 0.000 0.686 71 G HA3 -0.128 3.834 3.960 0.004 0.000 0.686 71 G C 0.367 175.319 174.900 0.088 0.000 1.277 71 G CA -0.075 45.087 45.100 0.102 0.000 0.799 71 G HN 0.139 nan 8.290 nan 0.000 0.613 72 E N -0.068 120.173 120.200 0.069 0.000 2.051 72 E HA 0.124 4.477 4.350 0.004 0.000 0.192 72 E C 3.073 179.700 176.600 0.044 0.000 0.991 72 E CA 3.182 59.609 56.400 0.046 0.000 0.799 72 E CB -0.763 28.953 29.700 0.027 0.000 0.748 72 E HN 2.323 nan 8.360 nan 0.000 0.449 73 A N 0.312 123.164 122.820 0.053 0.000 1.873 73 A HA -0.084 4.239 4.320 0.004 0.000 0.218 73 A C 2.752 180.386 177.584 0.082 0.000 1.193 73 A CA 2.322 54.389 52.037 0.051 0.000 0.629 73 A CB -0.797 18.245 19.000 0.070 0.000 0.826 73 A HN 0.542 nan 8.150 nan 0.000 0.447 74 V N -0.394 119.611 119.914 0.152 0.000 2.379 74 V HA -0.171 3.952 4.120 0.004 0.000 0.245 74 V C 3.039 179.240 176.094 0.178 0.000 1.044 74 V CA 1.778 64.230 62.300 0.253 0.000 1.036 74 V CB -1.188 30.781 31.823 0.243 0.000 0.664 74 V HN 0.642 nan 8.190 nan 0.000 0.453 75 A N 0.529 123.413 122.820 0.106 0.000 1.940 75 A HA -0.278 4.044 4.320 0.004 0.000 0.219 75 A C 2.197 179.799 177.584 0.030 0.000 1.176 75 A CA 2.115 54.193 52.037 0.068 0.000 0.631 75 A CB -0.746 18.286 19.000 0.053 0.000 0.814 75 A HN 0.597 nan 8.150 nan 0.000 0.446 76 N N -0.273 118.430 118.700 0.005 0.000 2.039 76 N HA -0.166 4.577 4.740 0.004 0.000 0.193 76 N C 1.870 177.310 175.510 -0.116 0.000 1.044 76 N CA 1.406 54.430 53.050 -0.043 0.000 0.847 76 N CB -0.296 38.164 38.487 -0.044 0.000 1.030 76 N HN 0.318 nan 8.380 nan 0.000 0.422 77 R N -0.805 119.571 120.500 -0.207 0.000 2.090 77 R HA 0.001 4.344 4.340 0.004 0.000 0.228 77 R C 1.517 177.408 176.300 -0.682 0.000 1.110 77 R CA 0.965 56.739 56.100 -0.545 0.000 0.973 77 R CB -0.405 29.351 30.300 -0.907 0.000 0.869 77 R HN 0.359 nan 8.270 nan 0.000 0.440 78 F N -1.929 118.016 119.950 -0.009 0.000 2.699 78 F HA 0.298 4.828 4.527 0.005 0.000 0.295 78 F C 1.498 177.285 175.800 -0.021 0.000 1.052 78 F CA 0.439 58.429 58.000 -0.017 0.000 1.239 78 F CB -0.029 38.961 39.000 -0.016 0.000 1.018 78 F HN 0.182 nan 8.300 nan 0.000 0.627 79 G N 1.168 110.049 108.800 0.135 0.000 2.155 79 G HA2 -0.259 3.704 3.960 0.004 0.000 0.257 79 G HA3 -0.259 3.704 3.960 0.004 0.000 0.257 79 G C 0.047 174.982 174.900 0.059 0.000 0.983 79 G CA 0.685 45.828 45.100 0.071 0.000 0.676 79 G HN 0.550 nan 8.290 nan 0.000 0.528 80 E N -2.176 118.068 120.200 0.073 0.000 2.427 80 E HA 0.506 4.859 4.350 0.004 0.000 0.279 80 E C -0.795 175.774 176.600 -0.051 0.000 1.120 80 E CA -1.310 55.091 56.400 0.002 0.000 0.869 80 E CB 0.264 29.950 29.700 -0.024 0.000 1.393 80 E HN 0.634 nan 8.360 nan 0.000 0.443 81 L N 2.443 123.582 121.223 -0.141 0.000 2.562 81 L HA 0.176 4.519 4.340 0.004 0.000 0.271 81 L C -1.791 174.829 176.870 -0.417 0.000 1.167 81 L CA -1.052 53.589 54.840 -0.332 0.000 0.917 81 L CB 0.499 42.335 42.059 -0.372 0.000 1.187 81 L HN 0.478 nan 8.230 nan 0.000 0.482 82 P HA 0.086 nan 4.420 nan 0.000 0.257 82 P C -0.921 176.252 177.300 -0.213 0.000 1.325 82 P CA 0.212 63.046 63.100 -0.443 0.000 0.850 82 P CB -0.386 30.807 31.700 -0.846 0.000 1.324 83 F N -1.719 118.158 119.950 -0.121 0.000 2.613 83 F HA 0.707 5.237 4.527 0.005 0.000 0.310 83 F C -1.577 174.136 175.800 -0.144 0.000 1.085 83 F CA -1.998 55.907 58.000 -0.158 0.000 0.945 83 F CB 0.989 39.858 39.000 -0.219 0.000 1.298 83 F HN -0.343 nan 8.300 nan 0.000 0.455 84 L N 3.201 124.450 121.223 0.042 0.000 2.362 84 L HA 0.672 5.015 4.340 0.004 0.000 0.275 84 L C -2.002 174.870 176.870 0.002 0.000 0.998 84 L CA -0.769 54.061 54.840 -0.017 0.000 0.820 84 L CB 1.657 43.584 42.059 -0.220 0.000 1.270 84 L HN 0.700 nan 8.230 nan 0.000 0.415 85 F N 4.990 124.865 119.950 -0.125 0.000 2.449 85 F HA 0.625 5.155 4.527 0.004 0.000 0.342 85 F C -0.754 174.932 175.800 -0.191 0.000 1.127 85 F CA -0.955 56.933 58.000 -0.188 0.000 0.975 85 F CB 1.098 40.041 39.000 -0.096 0.000 1.146 85 F HN 0.498 nan 8.300 nan 0.000 0.444 86 K N 4.615 124.904 120.400 -0.184 0.000 2.328 86 K HA 0.679 5.002 4.320 0.004 0.000 0.246 86 K C -1.373 175.013 176.600 -0.357 0.000 0.955 86 K CA -1.172 54.981 56.287 -0.222 0.000 0.817 86 K CB 2.803 35.272 32.500 -0.052 0.000 1.208 86 K HN 0.294 nan 8.250 nan 0.000 0.432 87 V N 3.142 122.890 119.914 -0.276 0.000 2.407 87 V HA 0.229 4.352 4.120 0.004 0.000 0.278 87 V C -0.638 175.475 176.094 0.032 0.000 1.037 87 V CA -0.780 61.422 62.300 -0.164 0.000 0.900 87 V CB 0.854 32.615 31.823 -0.103 0.000 0.983 87 V HN 0.467 nan 8.190 nan 0.000 0.459 88 L N 5.206 126.467 121.223 0.064 0.000 2.296 88 L HA 0.504 4.847 4.340 0.004 0.000 0.286 88 L C -0.277 176.743 176.870 0.250 0.000 1.023 88 L CA 0.109 55.084 54.840 0.224 0.000 0.812 88 L CB 1.401 43.583 42.059 0.206 0.000 1.223 88 L HN 0.732 nan 8.230 nan 0.000 0.421 89 C N 3.940 123.438 119.300 0.329 0.000 2.317 89 C HA 0.687 5.150 4.460 0.004 0.000 0.306 89 C C 0.697 175.930 174.990 0.405 0.000 1.087 89 C CA -1.281 57.905 59.018 0.280 0.000 1.529 89 C CB -0.176 27.663 27.740 0.165 0.000 1.880 89 C HN 0.833 nan 8.230 nan 0.000 0.417 90 A N 1.925 124.971 122.820 0.377 0.000 2.527 90 A HA 0.579 4.902 4.320 0.004 0.000 0.313 90 A C 1.237 178.928 177.584 0.179 0.000 1.410 90 A CA 0.189 52.423 52.037 0.328 0.000 1.060 90 A CB 0.135 19.226 19.000 0.152 0.000 1.137 90 A HN 1.049 nan 8.150 nan 0.000 0.542 91 A N 2.394 125.343 122.820 0.214 0.000 2.123 91 A HA 0.184 4.507 4.320 0.004 0.000 0.214 91 A C 0.960 178.545 177.584 0.002 0.000 1.152 91 A CA 0.821 52.925 52.037 0.110 0.000 0.728 91 A CB 0.074 19.151 19.000 0.128 0.000 0.814 91 A HN 0.783 nan 8.150 nan 0.000 0.464 92 Q N -0.773 118.995 119.800 -0.052 0.000 2.451 92 Q HA 0.421 4.764 4.340 0.004 0.000 0.281 92 Q C -2.929 172.885 176.000 -0.310 0.000 1.099 92 Q CA -2.524 53.023 55.803 -0.426 0.000 0.806 92 Q CB 1.926 30.457 28.738 -0.344 0.000 1.419 92 Q HN 0.007 nan 8.270 nan 0.000 0.427 93 P HA 0.102 nan 4.420 nan 0.000 0.271 93 P C -0.960 176.283 177.300 -0.094 0.000 1.216 93 P CA 0.181 63.183 63.100 -0.165 0.000 0.776 93 P CB 0.527 32.201 31.700 -0.042 0.000 0.881 94 L N 0.877 121.971 121.223 -0.215 0.000 2.331 94 L HA 0.503 4.846 4.340 0.004 0.000 0.268 94 L C 0.882 177.551 176.870 -0.334 0.000 1.015 94 L CA -1.032 53.614 54.840 -0.323 0.000 0.807 94 L CB 1.065 42.808 42.059 -0.527 0.000 1.293 94 L HN 0.351 nan 8.230 nan 0.000 0.451 95 S N 0.118 115.610 115.700 -0.347 0.000 2.579 95 S HA 0.371 4.843 4.470 0.004 0.000 0.275 95 S C -0.205 174.159 174.600 -0.393 0.000 1.345 95 S CA -0.654 57.330 58.200 -0.360 0.000 1.031 95 S CB 0.244 63.279 63.200 -0.276 0.000 0.892 95 S HN 0.369 nan 8.310 nan 0.000 0.529 96 I N 2.155 122.500 120.570 -0.376 0.000 2.496 96 I HA 0.188 4.361 4.170 0.004 0.000 0.285 96 I C 0.668 176.527 176.117 -0.429 0.000 1.080 96 I CA 0.049 61.114 61.300 -0.390 0.000 1.404 96 I CB 0.267 38.094 38.000 -0.287 0.000 1.403 96 I HN 0.638 nan 8.210 nan 0.000 0.539 97 Q N 4.826 124.239 119.800 -0.644 0.000 2.387 97 Q HA 0.722 5.065 4.340 0.004 0.000 0.273 97 Q C -1.366 174.165 176.000 -0.782 0.000 1.089 97 Q CA -0.906 54.485 55.803 -0.687 0.000 0.824 97 Q CB 3.436 31.721 28.738 -0.756 0.000 1.367 97 Q HN 0.410 nan 8.270 nan 0.000 0.443 98 V N 1.732 121.337 119.914 -0.514 0.000 2.638 98 V HA 0.303 4.426 4.120 0.004 0.000 0.306 98 V C -1.082 174.835 176.094 -0.294 0.000 1.052 98 V CA -0.900 61.186 62.300 -0.358 0.000 0.885 98 V CB 1.820 33.528 31.823 -0.192 0.000 0.999 98 V HN 0.719 nan 8.190 nan 0.000 0.424 99 H N 4.187 123.280 119.070 0.039 0.000 2.556 99 H HA 0.406 4.965 4.556 0.005 0.000 0.310 99 H C -2.566 172.796 175.328 0.057 0.000 1.057 99 H CA -2.503 53.585 56.048 0.066 0.000 1.264 99 H CB 1.646 31.508 29.762 0.167 0.000 1.404 99 H HN 0.377 nan 8.280 nan 0.000 0.462 100 P HA -0.070 nan 4.420 nan 0.000 0.270 100 P C 0.411 177.784 177.300 0.122 0.000 1.223 100 P CA -0.312 62.876 63.100 0.146 0.000 0.785 100 P CB 0.773 32.630 31.700 0.260 0.000 0.923 101 N N 1.180 119.903 118.700 0.038 0.000 2.294 101 N HA 0.012 4.755 4.740 0.004 0.000 0.248 101 N C 1.063 176.635 175.510 0.102 0.000 1.300 101 N CA -0.088 52.949 53.050 -0.022 0.000 0.925 101 N CB 0.084 38.548 38.487 -0.038 0.000 1.188 101 N HN 0.319 nan 8.380 nan 0.000 0.512 102 K N -0.108 120.355 120.400 0.106 0.000 2.009 102 K HA -0.223 4.099 4.320 0.004 0.000 0.210 102 K C 2.065 178.719 176.600 0.090 0.000 1.049 102 K CA 1.349 57.708 56.287 0.121 0.000 0.929 102 K CB -0.151 32.409 32.500 0.100 0.000 0.714 102 K HN 0.595 nan 8.250 nan 0.000 0.440 103 R N 0.350 120.891 120.500 0.068 0.000 2.080 103 R HA -0.138 4.205 4.340 0.004 0.000 0.236 103 R C 1.837 178.174 176.300 0.062 0.000 1.137 103 R CA 2.062 58.196 56.100 0.056 0.000 0.943 103 R CB -0.214 30.113 30.300 0.043 0.000 0.846 103 R HN 0.296 nan 8.270 nan 0.000 0.431 104 N N -0.002 118.747 118.700 0.082 0.000 2.331 104 N HA -0.056 4.687 4.740 0.004 0.000 0.180 104 N C 1.682 177.265 175.510 0.123 0.000 1.019 104 N CA 1.125 54.231 53.050 0.092 0.000 0.881 104 N CB -0.059 38.502 38.487 0.124 0.000 0.972 104 N HN 0.161 nan 8.380 nan 0.000 0.435 105 S N 1.274 117.096 115.700 0.204 0.000 2.356 105 S HA -0.104 4.368 4.470 0.004 0.000 0.223 105 S C 1.739 176.427 174.600 0.146 0.000 1.032 105 S CA 0.980 59.352 58.200 0.287 0.000 1.005 105 S CB -0.112 63.237 63.200 0.249 0.000 0.867 105 S HN 0.413 nan 8.310 nan 0.000 0.449 106 E N 0.719 120.974 120.200 0.091 0.000 2.058 106 E HA -0.158 4.194 4.350 0.004 0.000 0.194 106 E C 2.010 178.651 176.600 0.070 0.000 0.997 106 E CA 1.351 57.803 56.400 0.085 0.000 0.801 106 E CB -0.336 29.399 29.700 0.058 0.000 0.746 106 E HN 0.476 nan 8.360 nan 0.000 0.450 107 I N 0.645 121.213 120.570 -0.004 0.000 2.142 107 I HA -0.207 3.966 4.170 0.004 0.000 0.240 107 I C 2.580 178.579 176.117 -0.196 0.000 1.078 107 I CA 1.364 62.626 61.300 -0.064 0.000 1.343 107 I CB -0.569 37.399 38.000 -0.053 0.000 1.046 107 I HN 0.175 nan 8.210 nan 0.000 0.405 108 G N 0.191 108.697 108.800 -0.491 0.000 2.408 108 G HA2 -0.277 3.685 3.960 0.004 0.000 0.217 108 G HA3 -0.277 3.685 3.960 0.004 0.000 0.217 108 G C 1.609 176.171 174.900 -0.564 0.000 1.150 108 G CA 0.291 44.732 45.100 -1.098 0.000 0.776 108 G HN 0.282 nan 8.290 nan 0.000 0.542 109 F N 2.483 122.226 119.950 -0.345 0.000 2.095 109 F HA -0.037 4.493 4.527 0.004 0.000 0.298 109 F C 2.784 178.556 175.800 -0.046 0.000 1.104 109 F CA 1.478 59.458 58.000 -0.034 0.000 1.232 109 F CB -0.317 38.709 39.000 0.044 0.000 0.987 109 F HN 0.223 nan 8.300 nan 0.000 0.475 110 A N -0.075 122.745 122.820 -0.001 0.000 1.930 110 A HA -0.178 4.145 4.320 0.004 0.000 0.217 110 A C 2.253 179.772 177.584 -0.108 0.000 1.175 110 A CA 1.702 53.698 52.037 -0.068 0.000 0.627 110 A CB -0.652 18.354 19.000 0.009 0.000 0.815 110 A HN 0.444 nan 8.150 nan 0.000 0.443 111 K N -0.267 120.067 120.400 -0.110 0.000 2.032 111 K HA -0.166 4.157 4.320 0.004 0.000 0.209 111 K C 1.970 178.523 176.600 -0.079 0.000 1.048 111 K CA 1.737 57.972 56.287 -0.087 0.000 0.927 111 K CB -0.183 32.261 32.500 -0.094 0.000 0.712 111 K HN 0.618 nan 8.250 nan 0.000 0.441 112 E N 0.368 120.512 120.200 -0.093 0.000 2.107 112 E HA -0.108 4.245 4.350 0.004 0.000 0.191 112 E C 1.787 178.317 176.600 -0.118 0.000 0.982 112 E CA 0.585 56.949 56.400 -0.060 0.000 0.809 112 E CB -0.005 29.701 29.700 0.009 0.000 0.756 112 E HN 0.268 nan 8.360 nan 0.000 0.459 113 N N 1.221 119.788 118.700 -0.222 0.000 2.084 113 N HA -0.135 4.608 4.740 0.004 0.000 0.190 113 N C 1.796 177.233 175.510 -0.122 0.000 1.030 113 N CA 1.357 54.271 53.050 -0.227 0.000 0.849 113 N CB -0.397 37.882 38.487 -0.346 0.000 1.012 113 N HN 0.117 nan 8.380 nan 0.000 0.423 114 A N 0.894 123.656 122.820 -0.097 0.000 1.933 114 A HA 0.021 4.344 4.320 0.004 0.000 0.218 114 A C 2.203 179.762 177.584 -0.041 0.000 1.175 114 A CA 1.869 53.871 52.037 -0.057 0.000 0.628 114 A CB -0.725 18.249 19.000 -0.044 0.000 0.814 114 A HN 0.322 nan 8.150 nan 0.000 0.444 115 A N -1.754 121.043 122.820 -0.040 0.000 2.209 115 A HA 0.372 4.695 4.320 0.004 0.000 0.212 115 A C 1.866 179.438 177.584 -0.021 0.000 1.158 115 A CA 1.309 53.332 52.037 -0.022 0.000 0.742 115 A CB -1.040 17.954 19.000 -0.011 0.000 0.790 115 A HN 1.954 nan 8.150 nan 0.000 0.472 116 G N -0.667 108.112 108.800 -0.034 0.000 2.147 116 G HA2 -0.232 3.731 3.960 0.004 0.000 0.244 116 G HA3 -0.232 3.731 3.960 0.004 0.000 0.244 116 G C 0.079 174.968 174.900 -0.019 0.000 1.005 116 G CA 0.187 45.270 45.100 -0.029 0.000 0.713 116 G HN 0.538 nan 8.290 nan 0.000 0.515 117 I N 1.556 122.115 120.570 -0.019 0.000 2.587 117 I HA 0.158 4.330 4.170 0.004 0.000 0.284 117 I C -1.432 174.686 176.117 0.001 0.000 1.134 117 I CA -1.659 59.642 61.300 0.002 0.000 1.410 117 I CB 0.494 38.506 38.000 0.019 0.000 1.392 117 I HN -0.069 nan 8.210 nan 0.000 0.545 118 P HA 0.008 nan 4.420 nan 0.000 0.267 118 P C 0.503 177.828 177.300 0.041 0.000 1.200 118 P CA -0.280 62.834 63.100 0.024 0.000 0.772 118 P CB 0.580 32.299 31.700 0.032 0.000 0.855 119 M N 2.605 122.235 119.600 0.050 0.000 2.213 119 M HA -0.150 4.333 4.480 0.004 0.000 0.263 119 M C 0.560 176.923 176.300 0.106 0.000 1.062 119 M CA 1.793 57.143 55.300 0.083 0.000 1.105 119 M CB -0.723 31.936 32.600 0.098 0.000 1.385 119 M HN 0.278 nan 8.290 nan 0.000 0.417 120 D N -0.908 119.550 120.400 0.096 0.000 2.427 120 D HA 0.312 4.955 4.640 0.004 0.000 0.224 120 D C 0.126 176.480 176.300 0.090 0.000 1.157 120 D CA -0.028 54.038 54.000 0.110 0.000 0.828 120 D CB -0.811 40.060 40.800 0.117 0.000 0.974 120 D HN 0.239 nan 8.370 nan 0.000 0.498 121 A N 0.245 123.111 122.820 0.077 0.000 2.340 121 A HA 0.618 4.940 4.320 0.004 0.000 0.268 121 A C 1.613 179.238 177.584 0.069 0.000 1.100 121 A CA -0.023 52.053 52.037 0.065 0.000 0.803 121 A CB 0.851 19.884 19.000 0.054 0.000 1.043 121 A HN 0.199 nan 8.150 nan 0.000 0.488 122 A N 0.909 123.766 122.820 0.061 0.000 1.972 122 A HA -0.073 4.250 4.320 0.004 0.000 0.219 122 A C 1.517 179.138 177.584 0.062 0.000 1.169 122 A CA 1.983 54.055 52.037 0.059 0.000 0.635 122 A CB -0.471 18.560 19.000 0.052 0.000 0.810 122 A HN 0.820 nan 8.150 nan 0.000 0.446 123 E N -0.596 119.643 120.200 0.064 0.000 2.418 123 E HA -0.019 4.334 4.350 0.004 0.000 0.197 123 E C 0.980 177.632 176.600 0.087 0.000 1.026 123 E CA 0.336 56.780 56.400 0.073 0.000 0.862 123 E CB -0.194 29.544 29.700 0.064 0.000 0.799 123 E HN 0.477 nan 8.360 nan 0.000 0.518 124 R N 1.326 121.878 120.500 0.086 0.000 2.248 124 R HA 0.166 4.509 4.340 0.004 0.000 0.328 124 R C 0.244 176.606 176.300 0.104 0.000 1.067 124 R CA 0.112 56.276 56.100 0.106 0.000 0.924 124 R CB 0.122 30.484 30.300 0.103 0.000 1.013 124 R HN -0.058 nan 8.270 nan 0.000 0.454 125 N N 2.656 121.432 118.700 0.126 0.000 2.414 125 N HA -0.012 4.731 4.740 0.004 0.000 0.177 125 N C -0.754 174.703 175.510 -0.087 0.000 1.062 125 N CA 0.559 53.609 53.050 -0.000 0.000 0.890 125 N CB 0.386 38.832 38.487 -0.069 0.000 1.070 125 N HN 0.463 nan 8.380 nan 0.000 0.454 126 Y N 0.613 121.001 120.300 0.146 0.000 2.356 126 Y HA 0.352 4.905 4.550 0.005 0.000 0.334 126 Y C 0.868 176.959 175.900 0.319 0.000 0.958 126 Y CA -0.484 57.746 58.100 0.216 0.000 1.196 126 Y CB 1.685 40.292 38.460 0.244 0.000 1.137 126 Y HN -0.270 nan 8.280 nan 0.000 0.485 127 K N 1.271 121.907 120.400 0.394 0.000 2.413 127 K HA 0.148 4.470 4.320 0.004 0.000 0.204 127 K C -0.631 176.123 176.600 0.256 0.000 1.041 127 K CA 0.073 56.602 56.287 0.404 0.000 1.082 127 K CB 0.979 33.619 32.500 0.234 0.000 0.871 127 K HN 0.510 nan 8.250 nan 0.000 0.535 128 D N 0.370 120.792 120.400 0.036 0.000 2.990 128 D HA 0.106 4.749 4.640 0.004 0.000 0.227 128 D C -2.463 173.533 176.300 -0.506 0.000 1.249 128 D CA -1.696 52.069 54.000 -0.393 0.000 0.891 128 D CB 2.442 43.148 40.800 -0.157 0.000 1.647 128 D HN -0.222 nan 8.370 nan 0.000 0.530 129 P HA 0.034 nan 4.420 nan 0.000 0.247 129 P C 0.025 177.248 177.300 -0.128 0.000 1.225 129 P CA 0.204 63.057 63.100 -0.412 0.000 0.768 129 P CB 0.452 31.910 31.700 -0.404 0.000 1.020 130 N N -0.203 118.434 118.700 -0.105 0.000 2.381 130 N HA 0.101 4.844 4.740 0.004 0.000 0.294 130 N C -1.061 174.483 175.510 0.057 0.000 1.216 130 N CA -0.585 52.461 53.050 -0.007 0.000 0.803 130 N CB 1.374 39.845 38.487 -0.026 0.000 1.372 130 N HN 0.017 nan 8.380 nan 0.000 0.500 131 H N 1.886 120.965 119.070 0.016 0.000 2.742 131 H HA 0.158 4.716 4.556 0.004 0.000 0.302 131 H C -0.735 174.584 175.328 -0.014 0.000 1.069 131 H CA 0.088 56.145 56.048 0.016 0.000 1.446 131 H CB 0.559 30.346 29.762 0.042 0.000 1.462 131 H HN 0.225 nan 8.280 nan 0.000 0.499 132 K N 7.894 127.943 120.400 -0.586 0.000 2.263 132 K HA 0.275 4.598 4.320 0.004 0.000 0.272 132 K C -2.498 173.656 176.600 -0.745 0.000 1.033 132 K CA -1.866 54.120 56.287 -0.502 0.000 0.884 132 K CB 1.873 34.210 32.500 -0.271 0.000 1.107 132 K HN 0.582 nan 8.250 nan 0.000 0.460 133 P HA 0.146 nan 4.420 nan 0.000 0.274 133 P C -0.817 176.399 177.300 -0.140 0.000 1.246 133 P CA -0.185 62.692 63.100 -0.371 0.000 0.795 133 P CB 1.069 32.754 31.700 -0.024 0.000 1.006 134 E N 0.576 120.593 120.200 -0.305 0.000 2.347 134 E HA 0.457 4.809 4.350 0.004 0.000 0.285 134 E C -2.108 174.396 176.600 -0.159 0.000 0.925 134 E CA -0.787 55.533 56.400 -0.133 0.000 0.779 134 E CB 1.476 31.041 29.700 -0.224 0.000 1.233 134 E HN 0.252 nan 8.360 nan 0.000 0.414 135 L N 4.930 126.128 121.223 -0.040 0.000 2.362 135 L HA 0.616 4.958 4.340 0.004 0.000 0.275 135 L C -1.705 175.042 176.870 -0.205 0.000 0.998 135 L CA -0.752 54.051 54.840 -0.062 0.000 0.820 135 L CB 1.743 43.780 42.059 -0.036 0.000 1.270 135 L HN 0.406 nan 8.230 nan 0.000 0.415 136 V N 6.149 125.954 119.914 -0.181 0.000 2.495 136 V HA 0.580 4.702 4.120 0.004 0.000 0.298 136 V C -1.431 174.493 176.094 -0.282 0.000 1.031 136 V CA -0.450 61.679 62.300 -0.285 0.000 0.871 136 V CB 1.583 33.212 31.823 -0.323 0.000 0.988 136 V HN 0.694 nan 8.190 nan 0.000 0.432 137 F N 6.750 126.390 119.950 -0.518 0.000 2.499 137 F HA 0.814 5.344 4.527 0.006 0.000 0.333 137 F C 0.259 175.836 175.800 -0.372 0.000 1.138 137 F CA -0.527 57.218 58.000 -0.425 0.000 0.945 137 F CB 1.333 40.040 39.000 -0.489 0.000 1.181 137 F HN 0.712 nan 8.300 nan 0.000 0.435 138 A N 6.850 129.213 122.820 -0.761 0.000 2.450 138 A HA 0.408 4.731 4.320 0.004 0.000 0.255 138 A C 0.195 177.503 177.584 -0.460 0.000 1.096 138 A CA -0.244 51.456 52.037 -0.563 0.000 0.778 138 A CB 0.360 19.168 19.000 -0.321 0.000 1.031 138 A HN 1.057 nan 8.150 nan 0.000 0.494 139 L N 1.747 122.867 121.223 -0.171 0.000 2.362 139 L HA 0.123 4.466 4.340 0.004 0.000 0.204 139 L C 1.471 178.352 176.870 0.019 0.000 1.060 139 L CA 1.150 56.003 54.840 0.022 0.000 0.827 139 L CB -0.143 42.008 42.059 0.154 0.000 1.027 139 L HN 0.886 nan 8.230 nan 0.000 0.474 140 T N -3.479 111.088 114.554 0.022 0.000 2.927 140 T HA 0.498 4.851 4.350 0.004 0.000 0.286 140 T C -2.744 171.993 174.700 0.062 0.000 1.040 140 T CA -2.311 59.813 62.100 0.039 0.000 1.010 140 T CB 1.510 70.408 68.868 0.050 0.000 1.177 140 T HN -0.302 nan 8.240 nan 0.000 0.546 141 P HA 0.249 nan 4.420 nan 0.000 0.262 141 P C -1.406 175.973 177.300 0.133 0.000 1.182 141 P CA 0.076 63.217 63.100 0.068 0.000 0.761 141 P CB -0.064 31.659 31.700 0.038 0.000 0.795 142 F N 4.838 124.754 119.950 -0.056 0.000 2.553 142 F HA 0.442 4.972 4.527 0.005 0.000 0.335 142 F C -1.151 174.621 175.800 -0.046 0.000 1.148 142 F CA -1.159 56.801 58.000 -0.067 0.000 0.963 142 F CB 0.954 39.884 39.000 -0.116 0.000 1.217 142 F HN 0.050 nan 8.300 nan 0.000 0.441 143 L N 6.018 126.988 121.223 -0.422 0.000 2.292 143 L HA 0.881 5.223 4.340 0.004 0.000 0.284 143 L C -0.779 175.832 176.870 -0.432 0.000 1.065 143 L CA 0.074 54.732 54.840 -0.302 0.000 0.806 143 L CB 0.821 42.756 42.059 -0.208 0.000 1.175 143 L HN 0.730 nan 8.230 nan 0.000 0.431 144 A N 5.392 128.100 122.820 -0.187 0.000 2.602 144 A HA 0.814 5.137 4.320 0.004 0.000 0.290 144 A C -1.264 176.305 177.584 -0.026 0.000 1.114 144 A CA -0.783 51.212 52.037 -0.070 0.000 0.683 144 A CB 1.370 20.454 19.000 0.141 0.000 1.281 144 A HN 0.639 nan 8.150 nan 0.000 0.416 145 M N 1.230 120.821 119.600 -0.015 0.000 2.508 145 M HA 0.502 4.985 4.480 0.004 0.000 0.327 145 M C -0.749 175.554 176.300 0.006 0.000 1.160 145 M CA -0.599 54.680 55.300 -0.035 0.000 0.980 145 M CB 1.945 34.489 32.600 -0.094 0.000 1.693 145 M HN 0.699 nan 8.290 nan 0.000 0.452 146 N N 1.921 120.612 118.700 -0.015 0.000 2.572 146 N HA 0.654 5.397 4.740 0.004 0.000 0.287 146 N C -1.442 174.030 175.510 -0.064 0.000 1.136 146 N CA 0.435 53.484 53.050 -0.002 0.000 0.900 146 N CB 1.382 39.905 38.487 0.060 0.000 1.484 146 N HN 1.005 nan 8.380 nan 0.000 0.526 147 A N 1.035 123.757 122.820 -0.163 0.000 2.477 147 A HA -0.098 4.225 4.320 0.004 0.000 0.685 147 A C -0.918 176.495 177.584 -0.286 0.000 0.171 147 A CA -0.251 51.646 52.037 -0.233 0.000 0.050 147 A CB -1.453 17.502 19.000 -0.074 0.000 3.966 147 A HN 0.494 nan 8.150 nan 0.000 0.547 148 F N 1.280 121.178 119.950 -0.087 0.000 2.471 148 F HA 0.451 4.980 4.527 0.004 0.000 0.353 148 F C 1.684 177.443 175.800 -0.068 0.000 1.113 148 F CA 0.619 58.578 58.000 -0.069 0.000 1.262 148 F CB 0.674 39.635 39.000 -0.065 0.000 1.146 148 F HN 0.645 nan 8.300 nan 0.000 0.578 149 R N 1.595 122.193 120.500 0.163 0.000 2.707 149 R HA 0.137 4.479 4.340 0.004 0.000 0.270 149 R C -0.044 176.273 176.300 0.028 0.000 1.083 149 R CA -0.727 55.419 56.100 0.077 0.000 1.182 149 R CB 0.290 30.641 30.300 0.086 0.000 1.084 149 R HN 0.605 nan 8.270 nan 0.000 0.528 150 E N 1.110 121.301 120.200 -0.015 0.000 2.481 150 E HA -0.124 4.228 4.350 0.004 0.000 0.263 150 E C 0.482 177.116 176.600 0.057 0.000 0.992 150 E CA 0.025 56.380 56.400 -0.074 0.000 0.938 150 E CB 0.212 29.900 29.700 -0.021 0.000 0.933 150 E HN 0.384 nan 8.360 nan 0.000 0.453 151 F N 1.392 121.415 119.950 0.122 0.000 2.120 151 F HA -0.256 4.273 4.527 0.004 0.000 0.300 151 F C 2.768 178.666 175.800 0.162 0.000 1.095 151 F CA 1.633 59.744 58.000 0.184 0.000 1.249 151 F CB -1.130 37.953 39.000 0.140 0.000 0.995 151 F HN 0.473 nan 8.300 nan 0.000 0.480 152 S N -0.771 115.093 115.700 0.273 0.000 2.399 152 S HA -0.208 4.264 4.470 0.004 0.000 0.231 152 S C 1.901 176.600 174.600 0.165 0.000 1.022 152 S CA 1.345 59.651 58.200 0.177 0.000 0.983 152 S CB -0.580 62.690 63.200 0.116 0.000 0.803 152 S HN 0.375 nan 8.310 nan 0.000 0.480 153 D N 1.806 122.300 120.400 0.157 0.000 2.097 153 D HA 0.002 4.645 4.640 0.004 0.000 0.197 153 D C 1.778 178.178 176.300 0.166 0.000 0.984 153 D CA 1.221 55.300 54.000 0.133 0.000 0.826 153 D CB -0.408 40.449 40.800 0.096 0.000 0.973 153 D HN 0.527 nan 8.370 nan 0.000 0.460 154 I N -0.205 120.502 120.570 0.228 0.000 2.226 154 I HA -0.234 3.939 4.170 0.004 0.000 0.245 154 I C 2.509 178.809 176.117 0.304 0.000 1.100 154 I CA 0.429 61.878 61.300 0.249 0.000 1.374 154 I CB -0.203 37.974 38.000 0.294 0.000 1.057 154 I HN -0.058 nan 8.210 nan 0.000 0.413 155 V N 0.492 120.617 119.914 0.351 0.000 2.252 155 V HA -0.329 3.794 4.120 0.004 0.000 0.249 155 V C 2.574 178.792 176.094 0.207 0.000 1.056 155 V CA 2.447 64.911 62.300 0.274 0.000 1.022 155 V CB -0.675 31.245 31.823 0.162 0.000 0.641 155 V HN 0.405 nan 8.190 nan 0.000 0.445 156 S N -0.114 115.692 115.700 0.177 0.000 2.370 156 S HA -0.147 4.325 4.470 0.004 0.000 0.226 156 S C 1.848 176.577 174.600 0.215 0.000 1.033 156 S CA 1.595 59.895 58.200 0.167 0.000 1.011 156 S CB -0.382 62.905 63.200 0.145 0.000 0.852 156 S HN 0.473 nan 8.310 nan 0.000 0.457 157 L N 0.550 121.898 121.223 0.209 0.000 2.217 157 L HA 0.063 4.406 4.340 0.004 0.000 0.211 157 L C 1.894 178.941 176.870 0.295 0.000 1.107 157 L CA 0.745 55.723 54.840 0.229 0.000 0.783 157 L CB -0.330 41.761 42.059 0.052 0.000 0.919 157 L HN 0.281 nan 8.230 nan 0.000 0.442 158 L N -1.198 120.179 121.223 0.258 0.000 2.446 158 L HA -0.057 4.286 4.340 0.004 0.000 0.219 158 L C 2.420 179.445 176.870 0.258 0.000 1.116 158 L CA 0.305 55.309 54.840 0.273 0.000 0.844 158 L CB -0.232 41.978 42.059 0.253 0.000 0.970 158 L HN 0.283 nan 8.230 nan 0.000 0.457 159 Q N 0.536 120.471 119.800 0.227 0.000 2.077 159 Q HA -0.207 4.135 4.340 0.004 0.000 0.206 159 Q C -0.479 175.616 176.000 0.157 0.000 0.989 159 Q CA 1.771 57.675 55.803 0.169 0.000 0.853 159 Q CB -1.014 27.805 28.738 0.134 0.000 0.907 159 Q HN 0.416 nan 8.270 nan 0.000 0.418 160 P HA -0.106 nan 4.420 nan 0.000 0.225 160 P C 0.447 177.832 177.300 0.141 0.000 1.148 160 P CA 1.146 64.309 63.100 0.105 0.000 0.779 160 P CB 0.109 31.820 31.700 0.018 0.000 0.780 161 V N -5.859 114.195 119.914 0.233 0.000 2.988 161 V HA 0.570 4.692 4.120 0.004 0.000 0.356 161 V C 1.622 177.850 176.094 0.224 0.000 1.380 161 V CA 0.151 62.606 62.300 0.258 0.000 1.184 161 V CB -0.560 31.505 31.823 0.404 0.000 1.204 161 V HN -0.078 nan 8.190 nan 0.000 0.530 162 A N 1.590 124.513 122.820 0.171 0.000 1.986 162 A HA 0.012 4.335 4.320 0.004 0.000 0.220 162 A C 2.135 179.789 177.584 0.117 0.000 1.171 162 A CA 2.153 54.275 52.037 0.141 0.000 0.640 162 A CB -0.851 18.216 19.000 0.111 0.000 0.811 162 A HN 0.934 nan 8.150 nan 0.000 0.451 163 G N -1.494 107.371 108.800 0.108 0.000 2.813 163 G HA2 0.251 4.214 3.960 0.004 0.000 0.209 163 G HA3 0.251 4.214 3.960 0.004 0.000 0.209 163 G C 1.396 176.353 174.900 0.095 0.000 1.150 163 G CA 0.918 46.067 45.100 0.082 0.000 0.785 163 G HN 0.705 nan 8.290 nan 0.000 0.535 164 A N -0.599 122.309 122.820 0.147 0.000 1.969 164 A HA 0.085 4.407 4.320 0.004 0.000 0.218 164 A C 1.032 178.703 177.584 0.145 0.000 1.169 164 A CA 0.976 53.121 52.037 0.180 0.000 0.635 164 A CB -0.139 19.054 19.000 0.321 0.000 0.810 164 A HN 0.415 nan 8.150 nan 0.000 0.445 165 H N -1.857 117.205 119.070 -0.013 0.000 3.112 165 H HA 0.193 4.752 4.556 0.004 0.000 0.347 165 H C 0.897 176.211 175.328 -0.023 0.000 1.188 165 H CA 0.235 56.252 56.048 -0.051 0.000 1.240 165 H CB 1.380 31.057 29.762 -0.143 0.000 1.920 165 H HN 0.189 nan 8.280 nan 0.000 0.535 166 S N 2.337 117.911 115.700 -0.210 0.000 2.399 166 S HA -0.141 4.331 4.470 0.004 0.000 0.231 166 S C 2.007 176.690 174.600 0.139 0.000 1.022 166 S CA 0.972 59.148 58.200 -0.040 0.000 0.983 166 S CB -0.263 62.858 63.200 -0.132 0.000 0.803 166 S HN 0.580 nan 8.310 nan 0.000 0.480 167 A N 1.862 124.894 122.820 0.353 0.000 1.972 167 A HA 0.071 4.393 4.320 0.004 0.000 0.219 167 A C 2.161 179.869 177.584 0.207 0.000 1.169 167 A CA 1.391 53.574 52.037 0.243 0.000 0.635 167 A CB -0.771 18.300 19.000 0.119 0.000 0.810 167 A HN 0.603 nan 8.150 nan 0.000 0.446 168 I N -0.448 120.224 120.570 0.170 0.000 2.202 168 I HA -0.247 3.926 4.170 0.004 0.000 0.242 168 I C 2.985 179.222 176.117 0.200 0.000 1.091 168 I CA 1.007 62.400 61.300 0.155 0.000 1.368 168 I CB -0.363 37.703 38.000 0.111 0.000 1.058 168 I HN 0.343 nan 8.210 nan 0.000 0.410 169 A N 0.088 123.004 122.820 0.160 0.000 1.908 169 A HA -0.320 4.003 4.320 0.004 0.000 0.218 169 A C 2.183 179.844 177.584 0.127 0.000 1.181 169 A CA 2.186 54.297 52.037 0.123 0.000 0.627 169 A CB -1.030 18.023 19.000 0.088 0.000 0.818 169 A HN 0.512 nan 8.150 nan 0.000 0.445 170 H N -1.567 117.539 119.070 0.060 0.000 2.319 170 H HA -0.173 4.386 4.556 0.004 0.000 0.299 170 H C 1.676 177.023 175.328 0.032 0.000 1.092 170 H CA 2.274 58.342 56.048 0.033 0.000 1.302 170 H CB -0.424 29.362 29.762 0.039 0.000 1.373 170 H HN 0.486 nan 8.280 nan 0.000 0.497 171 F N 0.431 120.368 119.950 -0.023 0.000 2.146 171 F HA -0.124 4.405 4.527 0.004 0.000 0.298 171 F C 2.034 177.764 175.800 -0.118 0.000 1.096 171 F CA 1.250 59.183 58.000 -0.112 0.000 1.275 171 F CB -0.464 38.501 39.000 -0.057 0.000 1.008 171 F HN 0.153 nan 8.300 nan 0.000 0.480 172 L N 0.003 121.199 121.223 -0.045 0.000 2.127 172 L HA -0.265 4.078 4.340 0.004 0.000 0.211 172 L C 2.480 179.215 176.870 -0.224 0.000 1.089 172 L CA 1.467 56.228 54.840 -0.132 0.000 0.757 172 L CB -0.823 41.260 42.059 0.041 0.000 0.899 172 L HN 0.290 nan 8.230 nan 0.000 0.434 173 Q N -0.792 118.885 119.800 -0.205 0.000 2.079 173 Q HA -0.063 4.279 4.340 0.004 0.000 0.200 173 Q C 0.103 175.938 176.000 -0.275 0.000 0.974 173 Q CA 0.911 56.594 55.803 -0.199 0.000 0.840 173 Q CB 0.332 28.963 28.738 -0.178 0.000 0.898 173 Q HN 0.278 nan 8.270 nan 0.000 0.430 174 V N 2.255 121.931 119.914 -0.397 0.000 2.443 174 V HA 0.202 4.325 4.120 0.004 0.000 0.272 174 V C -2.533 173.185 176.094 -0.627 0.000 1.002 174 V CA -1.382 60.671 62.300 -0.413 0.000 0.840 174 V CB 1.422 33.045 31.823 -0.333 0.000 1.042 174 V HN 0.075 nan 8.190 nan 0.000 0.446 175 P HA 0.208 nan 4.420 nan 0.000 0.252 175 P C -0.715 175.970 177.300 -1.026 0.000 1.727 175 P CA 0.248 62.555 63.100 -1.321 0.000 1.134 175 P CB 0.046 31.151 31.700 -0.992 0.000 1.876 176 N N 0.727 118.930 118.700 -0.828 0.000 2.701 176 N HA 0.473 5.216 4.740 0.004 0.000 0.290 176 N C 0.949 176.139 175.510 -0.533 0.000 1.338 176 N CA -1.069 51.551 53.050 -0.718 0.000 0.799 176 N CB 0.171 38.455 38.487 -0.338 0.000 1.491 176 N HN -0.065 nan 8.380 nan 0.000 0.540 177 A N -0.379 122.319 122.820 -0.204 0.000 1.902 177 A HA -0.191 4.132 4.320 0.004 0.000 0.217 177 A C 1.814 179.346 177.584 -0.086 0.000 1.181 177 A CA 1.803 53.860 52.037 0.033 0.000 0.623 177 A CB -1.071 18.033 19.000 0.174 0.000 0.818 177 A HN 0.878 nan 8.150 nan 0.000 0.443 178 E N -0.122 120.023 120.200 -0.092 0.000 2.051 178 E HA -0.223 4.130 4.350 0.004 0.000 0.192 178 E C 2.166 178.694 176.600 -0.121 0.000 0.991 178 E CA 1.202 57.541 56.400 -0.103 0.000 0.799 178 E CB -0.155 29.509 29.700 -0.061 0.000 0.748 178 E HN 0.608 nan 8.360 nan 0.000 0.449 179 R N -0.054 120.403 120.500 -0.071 0.000 2.153 179 R HA -0.053 4.290 4.340 0.004 0.000 0.218 179 R C 2.491 178.833 176.300 0.070 0.000 1.072 179 R CA 0.514 56.641 56.100 0.045 0.000 0.990 179 R CB -0.250 30.058 30.300 0.013 0.000 0.889 179 R HN 0.214 nan 8.270 nan 0.000 0.452 180 L N 0.811 122.028 121.223 -0.011 0.000 2.017 180 L HA -0.159 4.183 4.340 0.004 0.000 0.208 180 L C 2.338 178.914 176.870 -0.490 0.000 1.073 180 L CA 1.852 56.521 54.840 -0.285 0.000 0.745 180 L CB -0.824 41.093 42.059 -0.237 0.000 0.894 180 L HN 0.018 nan 8.230 nan 0.000 0.432 181 S N -1.145 114.076 115.700 -0.798 0.000 2.359 181 S HA -0.270 4.202 4.470 0.004 0.000 0.224 181 S C 1.957 176.264 174.600 -0.489 0.000 1.035 181 S CA 1.711 59.133 58.200 -1.296 0.000 1.018 181 S CB -0.244 62.275 63.200 -1.135 0.000 0.876 181 S HN 0.679 nan 8.310 nan 0.000 0.448 182 Q N -0.038 119.605 119.800 -0.261 0.000 2.124 182 Q HA -0.102 4.241 4.340 0.004 0.000 0.202 182 Q C 2.198 178.148 176.000 -0.084 0.000 0.977 182 Q CA 1.526 57.262 55.803 -0.111 0.000 0.850 182 Q CB -0.327 28.396 28.738 -0.024 0.000 0.901 182 Q HN 0.503 nan 8.270 nan 0.000 0.429 183 L N -0.131 121.042 121.223 -0.083 0.000 2.027 183 L HA -0.134 4.208 4.340 0.004 0.000 0.206 183 L C 1.988 178.807 176.870 -0.084 0.000 1.074 183 L CA 1.639 56.422 54.840 -0.096 0.000 0.745 183 L CB -0.727 41.243 42.059 -0.148 0.000 0.898 183 L HN 0.136 nan 8.230 nan 0.000 0.433 184 F N 0.439 120.282 119.950 -0.177 0.000 2.095 184 F HA -0.234 4.296 4.527 0.004 0.000 0.298 184 F C 2.337 178.097 175.800 -0.067 0.000 1.104 184 F CA 1.917 59.888 58.000 -0.048 0.000 1.232 184 F CB -0.651 38.433 39.000 0.140 0.000 0.987 184 F HN 0.188 nan 8.300 nan 0.000 0.475 185 A N -0.918 121.926 122.820 0.040 0.000 1.902 185 A HA -0.154 4.168 4.320 0.004 0.000 0.217 185 A C 2.354 179.851 177.584 -0.145 0.000 1.181 185 A CA 1.981 53.989 52.037 -0.049 0.000 0.623 185 A CB -1.218 17.779 19.000 -0.005 0.000 0.818 185 A HN 0.418 nan 8.150 nan 0.000 0.443 186 S N -0.100 115.498 115.700 -0.171 0.000 2.356 186 S HA -0.094 4.379 4.470 0.004 0.000 0.223 186 S C 1.855 176.221 174.600 -0.390 0.000 1.032 186 S CA 1.441 59.490 58.200 -0.253 0.000 1.005 186 S CB -0.473 62.561 63.200 -0.277 0.000 0.867 186 S HN 0.501 nan 8.310 nan 0.000 0.449 187 L N 1.045 122.015 121.223 -0.422 0.000 1.994 187 L HA -0.116 4.227 4.340 0.004 0.000 0.208 187 L C 2.286 178.969 176.870 -0.313 0.000 1.071 187 L CA 1.180 55.756 54.840 -0.439 0.000 0.745 187 L CB -0.599 41.210 42.059 -0.417 0.000 0.892 187 L HN 0.284 nan 8.230 nan 0.000 0.431 188 L N -0.285 120.742 121.223 -0.327 0.000 2.131 188 L HA -0.214 4.129 4.340 0.004 0.000 0.210 188 L C 1.867 178.631 176.870 -0.176 0.000 1.092 188 L CA 1.059 55.735 54.840 -0.273 0.000 0.759 188 L CB -0.456 41.395 42.059 -0.346 0.000 0.903 188 L HN 0.337 nan 8.230 nan 0.000 0.435 189 N N -0.473 118.132 118.700 -0.159 0.000 2.398 189 N HA 0.060 4.803 4.740 0.004 0.000 0.188 189 N C 0.402 175.874 175.510 -0.064 0.000 1.122 189 N CA 0.008 53.003 53.050 -0.092 0.000 0.866 189 N CB 0.091 38.538 38.487 -0.067 0.000 0.970 189 N HN 0.114 nan 8.380 nan 0.000 0.462 190 M N 0.792 120.337 119.600 -0.092 0.000 2.248 190 M HA 0.030 4.513 4.480 0.004 0.000 0.345 190 M C -0.190 176.111 176.300 0.002 0.000 1.243 190 M CA 0.623 55.902 55.300 -0.034 0.000 1.090 190 M CB 0.575 33.146 32.600 -0.048 0.000 1.683 190 M HN 0.058 nan 8.290 nan 0.000 0.450 191 Q N 1.678 121.494 119.800 0.027 0.000 2.375 191 Q HA 0.563 4.906 4.340 0.004 0.000 0.271 191 Q C 0.466 176.486 176.000 0.035 0.000 1.074 191 Q CA 0.061 55.881 55.803 0.029 0.000 0.808 191 Q CB 1.964 30.718 28.738 0.026 0.000 1.327 191 Q HN 0.974 nan 8.270 nan 0.000 0.441 192 G N 2.535 111.355 108.800 0.033 0.000 2.651 192 G HA2 -0.408 3.555 3.960 0.004 0.000 0.315 192 G HA3 -0.408 3.555 3.960 0.004 0.000 0.315 192 G C 0.764 175.685 174.900 0.036 0.000 1.258 192 G CA 0.802 45.921 45.100 0.032 0.000 1.002 192 G HN 0.680 nan 8.290 nan 0.000 0.551 193 E N 0.540 120.759 120.200 0.031 0.000 2.150 193 E HA -0.072 4.281 4.350 0.004 0.000 0.193 193 E C 2.305 178.929 176.600 0.040 0.000 0.985 193 E CA 0.950 57.369 56.400 0.032 0.000 0.814 193 E CB -0.102 29.611 29.700 0.022 0.000 0.752 193 E HN 0.671 nan 8.360 nan 0.000 0.466 194 E N 1.809 122.034 120.200 0.042 0.000 2.058 194 E HA -0.270 4.083 4.350 0.004 0.000 0.194 194 E C 2.097 178.753 176.600 0.094 0.000 0.997 194 E CA 1.325 57.761 56.400 0.061 0.000 0.801 194 E CB 0.044 29.785 29.700 0.069 0.000 0.746 194 E HN 0.044 nan 8.360 nan 0.000 0.450 195 K N 0.314 120.762 120.400 0.079 0.000 2.057 195 K HA -0.120 4.203 4.320 0.004 0.000 0.206 195 K C 2.383 179.046 176.600 0.105 0.000 1.050 195 K CA 1.595 57.934 56.287 0.087 0.000 0.935 195 K CB -0.149 32.388 32.500 0.062 0.000 0.715 195 K HN 0.173 nan 8.250 nan 0.000 0.439 196 S N 0.470 116.219 115.700 0.081 0.000 2.402 196 S HA -0.162 4.311 4.470 0.004 0.000 0.229 196 S C 2.106 176.757 174.600 0.086 0.000 1.021 196 S CA 0.843 59.089 58.200 0.076 0.000 0.974 196 S CB -0.295 62.937 63.200 0.053 0.000 0.800 196 S HN 0.355 nan 8.310 nan 0.000 0.484 197 R N 1.432 121.982 120.500 0.083 0.000 2.073 197 R HA 0.006 4.349 4.340 0.004 0.000 0.234 197 R C 2.547 178.926 176.300 0.131 0.000 1.134 197 R CA 1.352 57.502 56.100 0.085 0.000 0.952 197 R CB -0.850 29.487 30.300 0.062 0.000 0.850 197 R HN 0.517 nan 8.270 nan 0.000 0.433 198 A N 1.068 123.992 122.820 0.173 0.000 1.877 198 A HA -0.141 4.181 4.320 0.004 0.000 0.216 198 A C 2.209 180.030 177.584 0.396 0.000 1.186 198 A CA 1.282 53.489 52.037 0.284 0.000 0.620 198 A CB -0.596 18.537 19.000 0.221 0.000 0.822 198 A HN 0.350 nan 8.150 nan 0.000 0.443 199 L N -0.890 120.504 121.223 0.285 0.000 2.083 199 L HA -0.187 4.156 4.340 0.004 0.000 0.209 199 L C 3.062 179.989 176.870 0.095 0.000 1.083 199 L CA 0.969 55.912 54.840 0.172 0.000 0.752 199 L CB -0.531 41.602 42.059 0.122 0.000 0.899 199 L HN 0.454 nan 8.230 nan 0.000 0.433 200 A N -0.379 122.500 122.820 0.099 0.000 1.930 200 A HA -0.120 4.203 4.320 0.004 0.000 0.217 200 A C 2.332 179.959 177.584 0.072 0.000 1.175 200 A CA 1.493 53.571 52.037 0.067 0.000 0.627 200 A CB -0.667 18.368 19.000 0.058 0.000 0.815 200 A HN 0.187 nan 8.150 nan 0.000 0.443 201 V N -0.210 119.773 119.914 0.114 0.000 2.295 201 V HA -0.229 3.893 4.120 0.004 0.000 0.246 201 V C 2.486 178.642 176.094 0.104 0.000 1.049 201 V CA 1.941 64.312 62.300 0.119 0.000 1.024 201 V CB -0.805 31.119 31.823 0.168 0.000 0.648 201 V HN 0.603 nan 8.190 nan 0.000 0.447 202 L N 0.370 121.654 121.223 0.102 0.000 2.012 202 L HA -0.188 4.155 4.340 0.004 0.000 0.210 202 L C 2.352 179.221 176.870 -0.001 0.000 1.073 202 L CA 2.028 56.860 54.840 -0.014 0.000 0.748 202 L CB -0.736 41.088 42.059 -0.392 0.000 0.891 202 L HN 0.225 nan 8.230 nan 0.000 0.431 203 K N -0.646 119.750 120.400 -0.006 0.000 2.148 203 K HA -0.026 4.297 4.320 0.004 0.000 0.204 203 K C 2.075 178.674 176.600 -0.001 0.000 1.050 203 K CA 1.035 57.322 56.287 -0.000 0.000 0.942 203 K CB -0.326 32.175 32.500 0.002 0.000 0.724 203 K HN 0.487 nan 8.250 nan 0.000 0.446 204 A N 1.578 124.399 122.820 0.002 0.000 1.898 204 A HA -0.103 4.220 4.320 0.004 0.000 0.216 204 A C 2.386 179.940 177.584 -0.050 0.000 1.181 204 A CA 1.739 53.767 52.037 -0.014 0.000 0.620 204 A CB -0.677 18.323 19.000 -0.000 0.000 0.819 204 A HN 0.309 nan 8.150 nan 0.000 0.442 205 A N -0.086 122.702 122.820 -0.055 0.000 1.940 205 A HA -0.070 4.252 4.320 0.004 0.000 0.219 205 A C 2.035 179.480 177.584 -0.231 0.000 1.176 205 A CA 1.463 53.398 52.037 -0.169 0.000 0.631 205 A CB -0.654 18.267 19.000 -0.131 0.000 0.814 205 A HN 0.488 nan 8.150 nan 0.000 0.446 206 L N -0.072 121.112 121.223 -0.065 0.000 2.450 206 L HA -0.153 4.189 4.340 0.004 0.000 0.224 206 L C 1.551 178.389 176.870 -0.054 0.000 1.149 206 L CA 0.658 55.494 54.840 -0.007 0.000 0.816 206 L CB -0.530 41.565 42.059 0.060 0.000 0.932 206 L HN 0.409 nan 8.230 nan 0.000 0.449 207 N N -0.931 117.722 118.700 -0.078 0.000 2.392 207 N HA -0.036 4.707 4.740 0.004 0.000 0.177 207 N C 1.538 176.988 175.510 -0.100 0.000 1.066 207 N CA 1.115 54.125 53.050 -0.068 0.000 0.895 207 N CB 0.418 38.877 38.487 -0.047 0.000 0.988 207 N HN 0.314 nan 8.380 nan 0.000 0.457 208 S N -1.215 114.387 115.700 -0.164 0.000 2.666 208 S HA 0.266 4.739 4.470 0.004 0.000 0.239 208 S C 0.262 174.695 174.600 -0.279 0.000 1.031 208 S CA -0.480 57.614 58.200 -0.178 0.000 1.015 208 S CB 0.829 63.939 63.200 -0.150 0.000 0.981 208 S HN -0.098 nan 8.310 nan 0.000 0.547 209 Q N 1.672 121.221 119.800 -0.418 0.000 2.309 209 Q HA 0.579 4.921 4.340 0.004 0.000 0.264 209 Q C -0.876 174.928 176.000 -0.326 0.000 1.008 209 Q CA -0.344 55.076 55.803 -0.639 0.000 0.853 209 Q CB 1.645 29.357 28.738 -1.710 0.000 1.314 209 Q HN 0.280 nan 8.270 nan 0.000 0.448 210 Q N 0.101 119.803 119.800 -0.163 0.000 2.348 210 Q HA 0.744 5.087 4.340 0.004 0.000 0.271 210 Q C 0.400 176.495 176.000 0.159 0.000 1.067 210 Q CA -0.193 55.619 55.803 0.015 0.000 0.839 210 Q CB 1.995 30.736 28.738 0.005 0.000 1.354 210 Q HN 0.825 nan 8.270 nan 0.000 0.447 211 G N 1.653 110.553 108.800 0.165 0.000 2.642 211 G HA2 -0.184 3.778 3.960 0.004 0.000 0.231 211 G HA3 -0.184 3.778 3.960 0.004 0.000 0.231 211 G C -0.770 174.268 174.900 0.229 0.000 1.338 211 G CA -0.603 44.599 45.100 0.170 0.000 0.883 211 G HN 0.484 nan 8.290 nan 0.000 0.570 212 E N 1.414 121.697 120.200 0.138 0.000 2.343 212 E HA 0.376 4.729 4.350 0.004 0.000 0.269 212 E C -1.185 175.397 176.600 -0.029 0.000 1.047 212 E CA -1.117 55.309 56.400 0.042 0.000 0.874 212 E CB 1.379 31.085 29.700 0.009 0.000 1.033 212 E HN 0.350 nan 8.360 nan 0.000 0.409 213 P HA 0.047 nan 4.420 nan 0.000 0.255 213 P C 0.660 177.766 177.300 -0.324 0.000 1.248 213 P CA 0.197 63.109 63.100 -0.312 0.000 0.807 213 P CB 0.072 31.545 31.700 -0.379 0.000 1.150 214 W N 1.061 122.361 121.300 0.001 0.000 2.338 214 W HA -0.169 4.494 4.660 0.006 0.000 0.304 214 W C 2.613 179.126 176.519 -0.011 0.000 1.212 214 W CA 1.008 58.347 57.345 -0.010 0.000 1.264 214 W CB -1.303 28.154 29.460 -0.005 0.000 1.142 214 W HN 0.047 nan 8.180 nan 0.000 0.512 215 Q N 0.426 120.335 119.800 0.182 0.000 2.084 215 Q HA -0.157 4.185 4.340 0.004 0.000 0.202 215 Q C 1.984 178.015 176.000 0.052 0.000 0.978 215 Q CA 2.773 58.639 55.803 0.105 0.000 0.844 215 Q CB -0.876 27.912 28.738 0.083 0.000 0.898 215 Q HN 0.154 nan 8.270 nan 0.000 0.426 216 T N 0.894 115.452 114.554 0.007 0.000 2.720 216 T HA -0.114 4.239 4.350 0.004 0.000 0.268 216 T C 1.735 176.427 174.700 -0.013 0.000 1.037 216 T CA 1.523 63.612 62.100 -0.020 0.000 1.144 216 T CB -0.296 68.535 68.868 -0.061 0.000 0.864 216 T HN 0.300 nan 8.240 nan 0.000 0.444 217 I N 0.651 121.204 120.570 -0.029 0.000 2.163 217 I HA -0.230 3.943 4.170 0.004 0.000 0.243 217 I C 2.830 178.965 176.117 0.030 0.000 1.085 217 I CA 1.442 62.729 61.300 -0.021 0.000 1.347 217 I CB -0.423 37.552 38.000 -0.041 0.000 1.044 217 I HN 0.154 nan 8.210 nan 0.000 0.408 218 R N 0.336 120.871 120.500 0.059 0.000 2.083 218 R HA -0.157 4.185 4.340 0.004 0.000 0.237 218 R C 2.364 178.704 176.300 0.066 0.000 1.137 218 R CA 1.577 57.713 56.100 0.061 0.000 0.951 218 R CB -0.630 29.711 30.300 0.068 0.000 0.851 218 R HN 0.226 nan 8.270 nan 0.000 0.434 219 V N 1.486 121.443 119.914 0.071 0.000 2.287 219 V HA -0.269 3.854 4.120 0.004 0.000 0.248 219 V C 2.278 178.478 176.094 0.176 0.000 1.053 219 V CA 1.905 64.269 62.300 0.106 0.000 1.027 219 V CB -0.379 31.490 31.823 0.076 0.000 0.646 219 V HN 0.298 nan 8.190 nan 0.000 0.447 220 I N 0.903 121.555 120.570 0.137 0.000 2.286 220 I HA -0.220 3.952 4.170 0.004 0.000 0.248 220 I C 2.627 178.896 176.117 0.253 0.000 1.115 220 I CA 1.718 63.142 61.300 0.206 0.000 1.392 220 I CB -0.513 37.546 38.000 0.098 0.000 1.065 220 I HN 0.490 nan 8.210 nan 0.000 0.418 221 S N 1.022 116.805 115.700 0.139 0.000 2.442 221 S HA -0.206 4.267 4.470 0.004 0.000 0.236 221 S C 2.031 176.662 174.600 0.053 0.000 1.007 221 S CA 1.356 59.613 58.200 0.095 0.000 0.965 221 S CB -0.661 62.564 63.200 0.042 0.000 0.773 221 S HN 0.567 nan 8.310 nan 0.000 0.504 222 E N 0.495 120.716 120.200 0.034 0.000 2.204 222 E HA -0.007 4.346 4.350 0.004 0.000 0.194 222 E C 1.519 177.914 176.600 -0.342 0.000 0.989 222 E CA 1.228 57.535 56.400 -0.155 0.000 0.824 222 E CB -1.062 28.509 29.700 -0.215 0.000 0.756 222 E HN 0.968 nan 8.360 nan 0.000 0.477 223 Y N -2.244 118.001 120.300 -0.092 0.000 2.524 223 Y HA 0.295 4.847 4.550 0.004 0.000 0.270 223 Y C 0.317 175.901 175.900 -0.526 0.000 1.094 223 Y CA 0.043 57.953 58.100 -0.316 0.000 1.276 223 Y CB 0.713 38.933 38.460 -0.400 0.000 1.130 223 Y HN 0.261 nan 8.280 nan 0.000 0.536 224 Y N 0.670 121.044 120.300 0.123 0.000 2.470 224 Y HA 0.312 4.864 4.550 0.004 0.000 0.352 224 Y C -2.000 173.915 175.900 0.025 0.000 0.967 224 Y CA -2.726 55.409 58.100 0.058 0.000 1.121 224 Y CB 0.476 38.959 38.460 0.038 0.000 1.149 224 Y HN -0.053 nan 8.280 nan 0.000 0.641 225 P HA -0.087 nan 4.420 nan 0.000 0.226 225 P C -0.005 177.332 177.300 0.063 0.000 1.153 225 P CA 1.388 64.522 63.100 0.056 0.000 0.777 225 P CB 0.584 32.291 31.700 0.012 0.000 0.794 226 D N -0.274 120.175 120.400 0.082 0.000 2.670 226 D HA 0.114 4.757 4.640 0.004 0.000 0.255 226 D C -0.180 176.171 176.300 0.086 0.000 1.286 226 D CA 0.038 54.082 54.000 0.073 0.000 0.830 226 D CB 0.567 41.402 40.800 0.059 0.000 1.065 226 D HN 0.178 nan 8.370 nan 0.000 0.486 227 D N 0.072 120.530 120.400 0.098 0.000 2.278 227 D HA 0.156 4.798 4.640 0.004 0.000 0.245 227 D C 0.771 177.106 176.300 0.059 0.000 1.052 227 D CA -0.424 53.618 54.000 0.071 0.000 0.834 227 D CB 1.968 42.813 40.800 0.075 0.000 1.194 227 D HN -0.236 nan 8.370 nan 0.000 0.481 228 S N 1.725 117.450 115.700 0.042 0.000 2.474 228 S HA -0.049 4.424 4.470 0.004 0.000 0.235 228 S C 1.800 176.451 174.600 0.086 0.000 0.997 228 S CA 0.642 58.898 58.200 0.093 0.000 0.949 228 S CB 0.119 63.310 63.200 -0.015 0.000 0.766 228 S HN 0.700 nan 8.310 nan 0.000 0.517 229 G N 1.221 110.001 108.800 -0.033 0.000 2.708 229 G HA2 -0.046 3.917 3.960 0.004 0.000 0.210 229 G HA3 -0.046 3.917 3.960 0.004 0.000 0.210 229 G C 1.077 175.947 174.900 -0.050 0.000 1.141 229 G CA 0.145 45.195 45.100 -0.083 0.000 0.788 229 G HN 0.461 nan 8.290 nan 0.000 0.531 230 L N -0.939 120.274 121.223 -0.017 0.000 2.275 230 L HA 0.078 4.421 4.340 0.004 0.000 0.215 230 L C 2.143 178.906 176.870 -0.177 0.000 1.119 230 L CA 0.422 55.203 54.840 -0.097 0.000 0.790 230 L CB -0.257 41.725 42.059 -0.128 0.000 0.919 230 L HN 0.167 nan 8.230 nan 0.000 0.443 231 F N -0.232 119.689 119.950 -0.048 0.000 2.661 231 F HA -0.131 4.400 4.527 0.006 0.000 0.298 231 F C 2.747 178.511 175.800 -0.061 0.000 1.137 231 F CA 0.997 58.970 58.000 -0.044 0.000 1.454 231 F CB -0.393 38.584 39.000 -0.038 0.000 1.103 231 F HN 0.137 nan 8.300 nan 0.000 0.577 232 S N 0.035 115.777 115.700 0.070 0.000 2.399 232 S HA -0.098 4.375 4.470 0.004 0.000 0.231 232 S C -0.702 173.887 174.600 -0.018 0.000 1.022 232 S CA 0.669 58.893 58.200 0.040 0.000 0.983 232 S CB -1.679 61.514 63.200 -0.012 0.000 0.803 232 S HN 0.178 nan 8.310 nan 0.000 0.480 233 P HA 0.100 nan 4.420 nan 0.000 0.230 233 P C 1.067 178.269 177.300 -0.163 0.000 1.158 233 P CA 0.652 63.672 63.100 -0.134 0.000 0.769 233 P CB -0.180 31.411 31.700 -0.181 0.000 0.807 234 L N -2.074 119.067 121.223 -0.137 0.000 2.341 234 L HA 0.019 4.362 4.340 0.004 0.000 0.214 234 L C 1.969 178.845 176.870 0.011 0.000 1.115 234 L CA 0.860 55.632 54.840 -0.115 0.000 0.820 234 L CB -0.479 41.542 42.059 -0.063 0.000 0.944 234 L HN 0.002 nan 8.230 nan 0.000 0.452 235 L N -0.947 120.316 121.223 0.068 0.000 2.425 235 L HA 0.192 4.535 4.340 0.004 0.000 0.215 235 L C 0.626 177.602 176.870 0.176 0.000 1.065 235 L CA 0.114 55.060 54.840 0.176 0.000 0.842 235 L CB 0.178 42.421 42.059 0.307 0.000 1.033 235 L HN 0.080 nan 8.230 nan 0.000 0.474 236 L N 0.574 121.814 121.223 0.029 0.000 2.325 236 L HA 0.339 4.682 4.340 0.004 0.000 0.278 236 L C -0.266 176.571 176.870 -0.056 0.000 1.023 236 L CA -0.766 54.027 54.840 -0.078 0.000 0.811 236 L CB 1.157 43.118 42.059 -0.162 0.000 1.249 236 L HN 0.075 nan 8.230 nan 0.000 0.431 237 N N 1.795 120.465 118.700 -0.051 0.000 2.440 237 N HA 0.050 4.792 4.740 0.004 0.000 0.265 237 N C -0.520 174.966 175.510 -0.040 0.000 1.239 237 N CA 0.030 53.062 53.050 -0.031 0.000 0.909 237 N CB 1.280 39.759 38.487 -0.013 0.000 1.066 237 N HN 0.208 nan 8.380 nan 0.000 0.474 238 V N 3.100 122.987 119.914 -0.045 0.000 2.498 238 V HA 0.237 4.360 4.120 0.004 0.000 0.279 238 V C 0.541 176.623 176.094 -0.021 0.000 1.048 238 V CA -0.586 61.685 62.300 -0.047 0.000 0.967 238 V CB 1.292 33.073 31.823 -0.069 0.000 0.988 238 V HN 0.429 nan 8.190 nan 0.000 0.473 239 V N 2.486 122.395 119.914 -0.009 0.000 2.656 239 V HA 0.706 4.829 4.120 0.004 0.000 0.307 239 V C -0.563 175.537 176.094 0.011 0.000 1.051 239 V CA -0.960 61.350 62.300 0.015 0.000 0.893 239 V CB 2.062 33.913 31.823 0.047 0.000 0.999 239 V HN 0.669 nan 8.190 nan 0.000 0.426 240 K N 3.921 124.332 120.400 0.018 0.000 2.404 240 K HA 0.506 4.828 4.320 0.004 0.000 0.257 240 K C -1.228 175.400 176.600 0.046 0.000 1.026 240 K CA -0.722 55.578 56.287 0.021 0.000 0.951 240 K CB 1.442 33.948 32.500 0.010 0.000 1.203 240 K HN 0.740 nan 8.250 nan 0.000 0.446 241 L N 3.967 125.240 121.223 0.083 0.000 2.410 241 L HA 0.129 4.471 4.340 0.004 0.000 0.273 241 L C 0.617 177.508 176.870 0.034 0.000 1.144 241 L CA 0.299 55.178 54.840 0.064 0.000 0.863 241 L CB 0.161 42.271 42.059 0.084 0.000 1.140 241 L HN 0.424 nan 8.230 nan 0.000 0.463 242 N N 4.965 123.669 118.700 0.006 0.000 2.503 242 N HA 0.215 4.958 4.740 0.004 0.000 0.267 242 N C -2.357 173.113 175.510 -0.065 0.000 1.214 242 N CA -1.306 51.739 53.050 -0.009 0.000 0.959 242 N CB 0.300 38.788 38.487 0.002 0.000 1.142 242 N HN 0.301 nan 8.380 nan 0.000 0.455 243 P HA 0.023 nan 4.420 nan 0.000 0.262 243 P C 0.829 178.019 177.300 -0.183 0.000 1.182 243 P CA 0.841 63.861 63.100 -0.133 0.000 0.761 243 P CB 0.261 31.938 31.700 -0.040 0.000 0.795 244 G N 1.814 110.328 108.800 -0.477 0.000 2.213 244 G HA2 -0.210 3.753 3.960 0.004 0.000 0.236 244 G HA3 -0.210 3.753 3.960 0.004 0.000 0.236 244 G C 0.005 174.771 174.900 -0.223 0.000 0.991 244 G CA -0.319 44.562 45.100 -0.365 0.000 0.629 244 G HN 0.547 nan 8.290 nan 0.000 0.517 245 E N 0.540 120.595 120.200 -0.243 0.000 2.319 245 E HA 0.664 5.017 4.350 0.004 0.000 0.268 245 E C 0.267 176.794 176.600 -0.122 0.000 1.050 245 E CA 0.133 56.509 56.400 -0.041 0.000 0.878 245 E CB 1.594 31.292 29.700 -0.003 0.000 1.066 245 E HN 0.796 nan 8.360 nan 0.000 0.406 246 A N 2.642 125.520 122.820 0.097 0.000 2.515 246 A HA 0.735 5.058 4.320 0.004 0.000 0.296 246 A C -0.977 176.677 177.584 0.116 0.000 1.094 246 A CA -0.716 51.353 52.037 0.053 0.000 0.718 246 A CB 1.343 20.366 19.000 0.039 0.000 1.307 246 A HN 0.557 nan 8.150 nan 0.000 0.408 247 M N 1.179 120.820 119.600 0.069 0.000 2.457 247 M HA 0.414 4.897 4.480 0.004 0.000 0.300 247 M C -1.543 174.820 176.300 0.105 0.000 1.141 247 M CA -0.212 55.157 55.300 0.116 0.000 0.901 247 M CB 2.338 34.996 32.600 0.096 0.000 1.687 247 M HN 0.721 nan 8.290 nan 0.000 0.449 248 F N 4.109 124.029 119.950 -0.050 0.000 2.385 248 F HA 0.542 5.071 4.527 0.004 0.000 0.360 248 F C -1.232 174.382 175.800 -0.310 0.000 1.122 248 F CA -0.640 57.241 58.000 -0.197 0.000 1.090 248 F CB 0.649 39.482 39.000 -0.277 0.000 1.150 248 F HN 0.411 nan 8.300 nan 0.000 0.472 249 L N 7.723 128.462 121.223 -0.807 0.000 2.283 249 L HA 0.251 4.594 4.340 0.004 0.000 0.287 249 L C -0.456 176.011 176.870 -0.672 0.000 1.073 249 L CA -0.332 54.143 54.840 -0.608 0.000 0.822 249 L CB -0.108 41.575 42.059 -0.627 0.000 1.186 249 L HN 0.509 nan 8.230 nan 0.000 0.436 250 F N 1.702 121.490 119.950 -0.269 0.000 2.406 250 F HA 0.400 4.929 4.527 0.004 0.000 0.327 250 F C 1.162 176.916 175.800 -0.077 0.000 1.153 250 F CA -0.144 57.783 58.000 -0.121 0.000 1.218 250 F CB 0.703 39.697 39.000 -0.010 0.000 1.215 250 F HN 0.512 nan 8.300 nan 0.000 0.570 251 A N 1.141 123.962 122.820 0.003 0.000 2.492 251 A HA 0.158 4.480 4.320 0.004 0.000 0.236 251 A C 0.627 178.173 177.584 -0.064 0.000 1.078 251 A CA 0.018 51.916 52.037 -0.233 0.000 0.773 251 A CB -0.373 18.176 19.000 -0.751 0.000 1.023 251 A HN 0.942 nan 8.150 nan 0.000 0.504 252 E N -1.294 118.871 120.200 -0.059 0.000 2.637 252 E HA -0.166 4.187 4.350 0.004 0.000 0.265 252 E C -0.576 175.944 176.600 -0.134 0.000 1.073 252 E CA 1.080 57.426 56.400 -0.090 0.000 0.778 252 E CB -2.204 27.442 29.700 -0.091 0.000 1.362 252 E HN 0.629 nan 8.360 nan 0.000 0.413 253 T N 0.808 115.300 114.554 -0.103 0.000 2.965 253 T HA 0.367 4.720 4.350 0.004 0.000 0.306 253 T C -2.686 171.929 174.700 -0.141 0.000 0.991 253 T CA -1.288 60.729 62.100 -0.138 0.000 1.001 253 T CB 1.981 70.833 68.868 -0.027 0.000 0.984 253 T HN -0.171 nan 8.240 nan 0.000 0.446 254 P HA 0.200 nan 4.420 nan 0.000 0.268 254 P C -0.563 176.596 177.300 -0.235 0.000 1.204 254 P CA -0.075 62.815 63.100 -0.351 0.000 0.768 254 P CB 0.322 31.759 31.700 -0.437 0.000 0.842 255 H N 0.561 119.454 119.070 -0.295 0.000 3.037 255 H HA 0.850 5.409 4.556 0.004 0.000 0.355 255 H C -1.820 173.324 175.328 -0.308 0.000 1.263 255 H CA -1.410 54.486 56.048 -0.253 0.000 1.129 255 H CB 1.397 31.037 29.762 -0.204 0.000 1.861 255 H HN 0.476 nan 8.280 nan 0.000 0.546 256 A N 1.560 124.260 122.820 -0.200 0.000 2.549 256 A HA 0.531 4.853 4.320 0.004 0.000 0.297 256 A C -2.145 175.380 177.584 -0.098 0.000 1.061 256 A CA -0.822 51.034 52.037 -0.302 0.000 0.690 256 A CB 1.617 20.452 19.000 -0.276 0.000 1.287 256 A HN 0.455 nan 8.150 nan 0.000 0.402 257 Y N 1.990 122.208 120.300 -0.137 0.000 2.335 257 Y HA 0.493 5.046 4.550 0.004 0.000 0.339 257 Y C 0.918 176.629 175.900 -0.314 0.000 0.987 257 Y CA -1.057 56.922 58.100 -0.203 0.000 1.140 257 Y CB 1.035 39.489 38.460 -0.011 0.000 1.173 257 Y HN 0.544 nan 8.280 nan 0.000 0.486 258 L N 1.123 122.194 121.223 -0.252 0.000 2.500 258 L HA 0.277 4.620 4.340 0.004 0.000 0.219 258 L C 0.360 177.085 176.870 -0.242 0.000 1.057 258 L CA 0.342 55.047 54.840 -0.225 0.000 0.854 258 L CB 0.580 42.529 42.059 -0.184 0.000 1.078 258 L HN 0.543 nan 8.230 nan 0.000 0.480 259 Q N -0.646 118.936 119.800 -0.364 0.000 2.503 259 Q HA 0.482 4.825 4.340 0.004 0.000 0.268 259 Q C -0.998 174.830 176.000 -0.288 0.000 0.982 259 Q CA 0.142 55.801 55.803 -0.239 0.000 0.907 259 Q CB 2.302 30.957 28.738 -0.138 0.000 1.467 259 Q HN 0.142 nan 8.270 nan 0.000 0.394 260 G N 0.236 109.023 108.800 -0.023 0.000 2.373 260 G HA2 0.075 4.038 3.960 0.004 0.000 0.634 260 G HA3 0.075 4.038 3.960 0.004 0.000 0.634 260 G C -1.762 173.351 174.900 0.355 0.000 1.267 260 G CA -0.412 44.792 45.100 0.173 0.000 1.008 260 G HN 0.767 nan 8.290 nan 0.000 0.497 261 V N 0.241 120.346 119.914 0.318 0.000 2.495 261 V HA 0.903 5.026 4.120 0.004 0.000 0.298 261 V C 0.643 176.720 176.094 -0.027 0.000 1.031 261 V CA 0.209 62.615 62.300 0.177 0.000 0.871 261 V CB 1.006 32.895 31.823 0.110 0.000 0.988 261 V HN 2.285 nan 8.190 nan 0.000 0.432 262 A N 4.267 126.969 122.820 -0.197 0.000 2.587 262 A HA 0.884 5.207 4.320 0.004 0.000 0.293 262 A C -1.252 176.186 177.584 -0.243 0.000 1.087 262 A CA -0.687 51.081 52.037 -0.449 0.000 0.692 262 A CB 1.426 19.695 19.000 -1.220 0.000 1.291 262 A HN 0.744 nan 8.150 nan 0.000 0.407 263 L N 1.012 122.143 121.223 -0.154 0.000 2.350 263 L HA 0.530 4.872 4.340 0.004 0.000 0.275 263 L C 0.413 177.138 176.870 -0.242 0.000 1.099 263 L CA -0.087 54.647 54.840 -0.177 0.000 0.808 263 L CB 1.221 43.258 42.059 -0.037 0.000 1.149 263 L HN 0.841 nan 8.230 nan 0.000 0.442 264 E N 1.880 121.957 120.200 -0.205 0.000 2.248 264 E HA 0.532 4.885 4.350 0.004 0.000 0.267 264 E C -1.708 174.776 176.600 -0.193 0.000 0.877 264 E CA -0.673 55.604 56.400 -0.206 0.000 0.759 264 E CB 2.420 32.054 29.700 -0.111 0.000 1.182 264 E HN 0.278 nan 8.360 nan 0.000 0.418 265 V N 5.523 125.215 119.914 -0.369 0.000 2.495 265 V HA 0.573 4.695 4.120 0.004 0.000 0.298 265 V C 0.096 175.766 176.094 -0.707 0.000 1.031 265 V CA -0.488 61.443 62.300 -0.615 0.000 0.871 265 V CB 1.093 32.347 31.823 -0.949 0.000 0.988 265 V HN 0.770 nan 8.190 nan 0.000 0.432 266 M N 3.281 122.482 119.600 -0.665 0.000 2.813 266 M HA 0.954 5.437 4.480 0.004 0.000 0.270 266 M C -0.526 175.652 176.300 -0.205 0.000 1.267 266 M CA -0.789 54.301 55.300 -0.351 0.000 0.822 266 M CB 1.861 34.337 32.600 -0.207 0.000 1.671 266 M HN 0.552 nan 8.290 nan 0.000 0.468 267 A N 0.596 123.403 122.820 -0.021 0.000 2.280 267 A HA 0.419 4.742 4.320 0.004 0.000 0.268 267 A C 0.148 177.692 177.584 -0.067 0.000 1.111 267 A CA -0.107 51.920 52.037 -0.016 0.000 0.814 267 A CB -0.250 18.736 19.000 -0.023 0.000 1.093 267 A HN 1.010 nan 8.150 nan 0.000 0.498 268 N N -0.683 117.983 118.700 -0.055 0.000 2.216 268 N HA -0.001 4.742 4.740 0.004 0.000 0.183 268 N C -0.109 175.433 175.510 0.053 0.000 1.017 268 N CA 1.341 54.388 53.050 -0.006 0.000 0.861 268 N CB 0.064 38.494 38.487 -0.095 0.000 0.986 268 N HN 0.416 nan 8.380 nan 0.000 0.428 269 S N -0.225 115.477 115.700 0.003 0.000 2.473 269 S HA 0.325 4.798 4.470 0.004 0.000 0.307 269 S C -1.185 173.413 174.600 -0.004 0.000 1.094 269 S CA -0.827 57.396 58.200 0.039 0.000 1.070 269 S CB 2.066 65.286 63.200 0.033 0.000 1.019 269 S HN 0.059 nan 8.310 nan 0.000 0.480 270 D N 1.268 121.678 120.400 0.016 0.000 2.419 270 D HA 0.424 5.066 4.640 0.004 0.000 0.234 270 D C -1.151 175.155 176.300 0.010 0.000 1.014 270 D CA -0.611 53.367 54.000 -0.036 0.000 0.919 270 D CB 1.193 41.970 40.800 -0.037 0.000 1.366 270 D HN 0.371 nan 8.370 nan 0.000 0.490 271 N N 0.958 119.652 118.700 -0.010 0.000 2.392 271 N HA 0.414 5.157 4.740 0.004 0.000 0.283 271 N C -1.116 174.406 175.510 0.021 0.000 1.003 271 N CA -0.377 52.649 53.050 -0.041 0.000 0.892 271 N CB 2.142 40.621 38.487 -0.013 0.000 1.193 271 N HN 0.065 nan 8.380 nan 0.000 0.487 272 V N 3.172 123.022 119.914 -0.108 0.000 2.525 272 V HA 0.437 4.560 4.120 0.004 0.000 0.299 272 V C -0.291 175.691 176.094 -0.187 0.000 1.034 272 V CA -0.692 61.566 62.300 -0.070 0.000 0.863 272 V CB 1.967 33.773 31.823 -0.028 0.000 0.999 272 V HN 0.444 nan 8.190 nan 0.000 0.423 273 L N 4.956 126.067 121.223 -0.187 0.000 2.317 273 L HA 0.645 4.987 4.340 0.004 0.000 0.281 273 L C 0.264 177.032 176.870 -0.170 0.000 1.024 273 L CA -0.671 54.075 54.840 -0.156 0.000 0.810 273 L CB 1.872 43.868 42.059 -0.105 0.000 1.240 273 L HN 0.530 nan 8.230 nan 0.000 0.427 274 R N 1.543 121.952 120.500 -0.152 0.000 2.459 274 R HA 0.583 4.925 4.340 0.004 0.000 0.281 274 R C 0.206 176.412 176.300 -0.156 0.000 1.050 274 R CA -0.175 55.819 56.100 -0.177 0.000 1.055 274 R CB 1.332 31.537 30.300 -0.158 0.000 1.045 274 R HN 0.796 nan 8.270 nan 0.000 0.495 275 A N 1.078 123.794 122.820 -0.173 0.000 2.630 275 A HA 0.476 4.798 4.320 0.004 0.000 0.287 275 A C 0.151 177.608 177.584 -0.211 0.000 1.040 275 A CA 0.222 52.182 52.037 -0.128 0.000 0.971 275 A CB 0.664 19.693 19.000 0.047 0.000 1.241 275 A HN 0.881 nan 8.150 nan 0.000 0.558 276 G N -1.198 107.465 108.800 -0.229 0.000 2.351 276 G HA2 0.385 4.347 3.960 0.004 0.000 0.353 276 G HA3 0.385 4.347 3.960 0.004 0.000 0.353 276 G C -0.166 174.542 174.900 -0.320 0.000 1.358 276 G CA -0.443 44.509 45.100 -0.248 0.000 0.995 276 G HN 1.074 nan 8.290 nan 0.000 0.611 277 L N -0.788 120.193 121.223 -0.403 0.000 3.601 277 L HA -0.135 4.208 4.340 0.004 0.000 0.469 277 L C 0.295 176.817 176.870 -0.579 0.000 1.294 277 L CA 1.124 55.465 54.840 -0.832 0.000 0.829 277 L CB -1.871 39.593 42.059 -0.993 0.000 1.628 277 L HN 1.438 nan 8.230 nan 0.000 0.868 278 T N -1.385 113.051 114.554 -0.195 0.000 2.942 278 T HA 0.582 4.935 4.350 0.004 0.000 0.327 278 T C -2.012 172.726 174.700 0.064 0.000 1.360 278 T CA -0.401 61.694 62.100 -0.007 0.000 1.055 278 T CB 2.130 70.953 68.868 -0.076 0.000 1.261 278 T HN 0.081 nan 8.240 nan 0.000 0.485 279 P HA 0.261 nan 4.420 nan 0.000 0.255 279 P C -0.077 177.263 177.300 0.067 0.000 1.248 279 P CA -0.102 63.050 63.100 0.086 0.000 0.807 279 P CB 0.286 32.041 31.700 0.093 0.000 1.150 280 K N 0.181 120.613 120.400 0.052 0.000 2.168 280 K HA 0.122 4.445 4.320 0.004 0.000 0.258 280 K C -0.051 176.596 176.600 0.079 0.000 1.010 280 K CA -0.744 55.584 56.287 0.068 0.000 0.929 280 K CB 0.291 32.819 32.500 0.046 0.000 0.998 280 K HN -0.069 nan 8.250 nan 0.000 0.479 281 Y N 2.244 122.545 120.300 0.001 0.000 2.610 281 Y HA 0.051 4.604 4.550 0.005 0.000 0.332 281 Y C -0.388 175.508 175.900 -0.007 0.000 1.201 281 Y CA 0.251 58.350 58.100 -0.001 0.000 1.465 281 Y CB 0.209 38.673 38.460 0.008 0.000 1.283 281 Y HN 0.328 nan 8.280 nan 0.000 0.563 282 I N 6.555 126.710 120.570 -0.692 0.000 2.389 282 I HA 0.131 4.304 4.170 0.004 0.000 0.288 282 I C -0.552 174.970 176.117 -0.992 0.000 0.999 282 I CA -0.878 60.025 61.300 -0.662 0.000 1.129 282 I CB 1.292 39.095 38.000 -0.328 0.000 1.288 282 I HN 0.562 nan 8.210 nan 0.000 0.444 283 D N 7.174 127.119 120.400 -0.759 0.000 2.367 283 D HA 0.151 4.794 4.640 0.004 0.000 0.255 283 D C 1.012 177.221 176.300 -0.151 0.000 1.300 283 D CA 0.270 54.065 54.000 -0.341 0.000 0.959 283 D CB 0.749 41.521 40.800 -0.046 0.000 1.064 283 D HN 0.447 nan 8.370 nan 0.000 0.509 284 I N 4.855 125.353 120.570 -0.121 0.000 2.252 284 I HA -0.146 4.027 4.170 0.004 0.000 0.245 284 I C -0.700 175.436 176.117 0.033 0.000 1.102 284 I CA 0.488 61.761 61.300 -0.045 0.000 1.385 284 I CB -0.931 37.036 38.000 -0.055 0.000 1.064 284 I HN 0.331 nan 8.210 nan 0.000 0.414 285 P HA -0.211 nan 4.420 nan 0.000 0.215 285 P C 1.507 178.858 177.300 0.084 0.000 1.153 285 P CA 1.470 64.608 63.100 0.064 0.000 0.853 285 P CB -0.017 31.718 31.700 0.058 0.000 0.788 286 E N -0.703 119.544 120.200 0.078 0.000 2.051 286 E HA -0.192 4.161 4.350 0.004 0.000 0.192 286 E C 1.889 178.555 176.600 0.110 0.000 0.991 286 E CA 0.815 57.276 56.400 0.100 0.000 0.799 286 E CB -0.538 29.231 29.700 0.114 0.000 0.748 286 E HN -0.006 nan 8.360 nan 0.000 0.449 287 L N 0.696 121.973 121.223 0.090 0.000 1.990 287 L HA -0.194 4.149 4.340 0.004 0.000 0.213 287 L C 2.328 179.305 176.870 0.178 0.000 1.072 287 L CA 1.574 56.482 54.840 0.112 0.000 0.755 287 L CB -0.687 41.434 42.059 0.105 0.000 0.889 287 L HN 0.010 nan 8.230 nan 0.000 0.432 288 V N 0.066 120.118 119.914 0.230 0.000 2.490 288 V HA -0.250 3.872 4.120 0.004 0.000 0.250 288 V C 2.696 178.947 176.094 0.261 0.000 1.061 288 V CA 1.510 64.010 62.300 0.333 0.000 1.064 288 V CB -1.224 30.767 31.823 0.280 0.000 0.670 288 V HN 0.632 nan 8.190 nan 0.000 0.461 289 A N -0.432 122.488 122.820 0.167 0.000 2.168 289 A HA -0.090 4.233 4.320 0.004 0.000 0.215 289 A C 1.722 179.369 177.584 0.105 0.000 1.152 289 A CA 1.193 53.308 52.037 0.129 0.000 0.716 289 A CB -0.360 18.702 19.000 0.102 0.000 0.794 289 A HN 0.597 nan 8.150 nan 0.000 0.465 290 N N -0.387 118.370 118.700 0.094 0.000 2.234 290 N HA 0.202 4.944 4.740 0.004 0.000 0.227 290 N C -0.890 174.603 175.510 -0.029 0.000 1.151 290 N CA 0.241 53.324 53.050 0.054 0.000 0.865 290 N CB 1.277 39.816 38.487 0.085 0.000 1.066 290 N HN 0.160 nan 8.380 nan 0.000 0.515 291 V N 1.058 120.919 119.914 -0.088 0.000 2.555 291 V HA 0.270 4.393 4.120 0.004 0.000 0.302 291 V C 0.093 175.928 176.094 -0.432 0.000 1.038 291 V CA -0.877 61.213 62.300 -0.350 0.000 0.887 291 V CB 2.808 34.225 31.823 -0.675 0.000 0.991 291 V HN -0.074 nan 8.190 nan 0.000 0.434 292 K N 3.508 123.683 120.400 -0.374 0.000 2.281 292 K HA 0.429 4.751 4.320 0.004 0.000 0.272 292 K C -0.973 175.454 176.600 -0.289 0.000 1.048 292 K CA -0.457 55.692 56.287 -0.229 0.000 0.898 292 K CB 0.420 32.858 32.500 -0.103 0.000 1.128 292 K HN 0.522 nan 8.250 nan 0.000 0.460 293 F N 3.456 123.375 119.950 -0.052 0.000 2.669 293 F HA 0.171 4.701 4.527 0.004 0.000 0.353 293 F C 0.418 176.153 175.800 -0.109 0.000 1.192 293 F CA -0.165 57.683 58.000 -0.253 0.000 1.317 293 F CB 0.176 38.979 39.000 -0.329 0.000 1.652 293 F HN 0.505 nan 8.300 nan 0.000 0.608 294 E N 3.050 123.273 120.200 0.037 0.000 2.210 294 E HA 0.356 4.709 4.350 0.004 0.000 0.266 294 E C -2.533 174.036 176.600 -0.051 0.000 0.883 294 E CA -2.698 53.695 56.400 -0.012 0.000 0.761 294 E CB 1.956 31.644 29.700 -0.020 0.000 1.156 294 E HN -0.016 nan 8.360 nan 0.000 0.412 295 P HA 0.077 nan 4.420 nan 0.000 0.269 295 P C -1.130 176.102 177.300 -0.113 0.000 1.215 295 P CA -0.212 62.769 63.100 -0.200 0.000 0.780 295 P CB 0.713 32.143 31.700 -0.450 0.000 0.898 296 K N 2.923 123.288 120.400 -0.058 0.000 2.502 296 K HA 0.516 4.839 4.320 0.004 0.000 0.254 296 K C -2.792 173.786 176.600 -0.037 0.000 0.947 296 K CA -2.560 53.694 56.287 -0.056 0.000 0.834 296 K CB 0.748 33.223 32.500 -0.042 0.000 1.112 296 K HN 0.150 nan 8.250 nan 0.000 0.427 297 P HA 0.063 nan 4.420 nan 0.000 0.268 297 P C -0.062 177.239 177.300 0.002 0.000 1.205 297 P CA -0.080 63.009 63.100 -0.019 0.000 0.771 297 P CB 1.192 32.880 31.700 -0.020 0.000 0.858 298 A N 3.804 126.630 122.820 0.011 0.000 1.986 298 A HA -0.141 4.182 4.320 0.004 0.000 0.220 298 A C 2.229 179.832 177.584 0.030 0.000 1.171 298 A CA 2.168 54.219 52.037 0.022 0.000 0.640 298 A CB -1.752 17.261 19.000 0.022 0.000 0.811 298 A HN 0.654 nan 8.150 nan 0.000 0.451 299 G N -1.037 107.778 108.800 0.025 0.000 2.559 299 G HA2 -0.073 3.890 3.960 0.004 0.000 0.216 299 G HA3 -0.073 3.890 3.960 0.004 0.000 0.216 299 G C 1.144 176.067 174.900 0.038 0.000 1.126 299 G CA 0.813 45.931 45.100 0.030 0.000 0.778 299 G HN 0.689 nan 8.290 nan 0.000 0.543 300 E N -0.635 119.589 120.200 0.039 0.000 2.498 300 E HA 0.246 4.599 4.350 0.004 0.000 0.203 300 E C 1.985 178.643 176.600 0.095 0.000 1.013 300 E CA -0.363 56.069 56.400 0.054 0.000 0.927 300 E CB 0.296 30.009 29.700 0.022 0.000 1.012 300 E HN 0.356 nan 8.360 nan 0.000 0.482 301 L N 0.512 121.789 121.223 0.091 0.000 2.095 301 L HA 0.022 4.365 4.340 0.004 0.000 0.204 301 L C 1.002 177.961 176.870 0.148 0.000 1.080 301 L CA 0.670 55.581 54.840 0.118 0.000 0.759 301 L CB -0.092 42.018 42.059 0.085 0.000 0.914 301 L HN 0.097 nan 8.230 nan 0.000 0.439 302 L N 0.151 121.450 121.223 0.128 0.000 2.371 302 L HA 0.179 4.521 4.340 0.004 0.000 0.272 302 L C 0.125 177.098 176.870 0.173 0.000 1.124 302 L CA -0.458 54.469 54.840 0.145 0.000 0.816 302 L CB 0.884 43.015 42.059 0.121 0.000 1.129 302 L HN 0.070 nan 8.230 nan 0.000 0.448 303 T N 1.287 115.972 114.554 0.220 0.000 2.884 303 T HA 0.405 4.758 4.350 0.004 0.000 0.298 303 T C 0.247 175.060 174.700 0.189 0.000 0.998 303 T CA -0.668 61.568 62.100 0.226 0.000 1.124 303 T CB 1.261 70.309 68.868 0.300 0.000 0.931 303 T HN 0.671 nan 8.240 nan 0.000 0.531 304 A N 5.599 128.476 122.820 0.096 0.000 2.269 304 A HA 0.600 4.923 4.320 0.004 0.000 0.302 304 A C -1.803 175.730 177.584 -0.084 0.000 1.266 304 A CA -1.479 50.569 52.037 0.017 0.000 0.894 304 A CB -0.118 18.888 19.000 0.010 0.000 1.147 304 A HN 0.627 nan 8.150 nan 0.000 0.537 305 P HA 0.497 nan 4.420 nan 0.000 0.279 305 P C -0.845 176.278 177.300 -0.295 0.000 1.276 305 P CA -0.396 62.395 63.100 -0.515 0.000 0.801 305 P CB 1.223 32.244 31.700 -1.131 0.000 1.127 306 V N 0.407 120.152 119.914 -0.281 0.000 2.525 306 V HA 0.322 4.445 4.120 0.004 0.000 0.299 306 V C 0.053 176.048 176.094 -0.164 0.000 1.034 306 V CA -0.699 61.500 62.300 -0.168 0.000 0.863 306 V CB 1.446 33.200 31.823 -0.116 0.000 0.999 306 V HN 0.483 nan 8.190 nan 0.000 0.423 307 K N 2.728 123.053 120.400 -0.126 0.000 2.211 307 K HA 0.645 4.968 4.320 0.004 0.000 0.275 307 K C -0.358 176.194 176.600 -0.081 0.000 1.024 307 K CA 0.143 56.364 56.287 -0.109 0.000 0.887 307 K CB 1.482 33.931 32.500 -0.085 0.000 1.084 307 K HN 0.732 nan 8.250 nan 0.000 0.463 308 S N 3.518 119.169 115.700 -0.080 0.000 2.779 308 S HA 0.608 5.081 4.470 0.004 0.000 0.293 308 S C 0.198 174.767 174.600 -0.052 0.000 1.150 308 S CA 0.208 58.374 58.200 -0.057 0.000 1.057 308 S CB 0.073 63.243 63.200 -0.050 0.000 1.021 308 S HN 1.039 nan 8.310 nan 0.000 0.485 309 G N 4.212 112.989 108.800 -0.038 0.000 2.611 309 G HA2 -0.256 3.707 3.960 0.004 0.000 0.301 309 G HA3 -0.256 3.707 3.960 0.004 0.000 0.301 309 G C 1.016 175.894 174.900 -0.036 0.000 1.233 309 G CA 0.282 45.364 45.100 -0.030 0.000 0.993 309 G HN 1.818 nan 8.290 nan 0.000 0.553 310 A N 0.406 123.209 122.820 -0.028 0.000 2.238 310 A HA 0.476 4.799 4.320 0.004 0.000 0.208 310 A C 1.053 178.588 177.584 -0.081 0.000 1.177 310 A CA 1.717 53.737 52.037 -0.028 0.000 0.804 310 A CB -0.161 18.843 19.000 0.006 0.000 0.823 310 A HN 0.767 nan 8.150 nan 0.000 0.482 311 E N 0.001 120.124 120.200 -0.128 0.000 2.175 311 E HA 0.475 4.828 4.350 0.004 0.000 0.278 311 E C -1.526 174.922 176.600 -0.253 0.000 0.969 311 E CA -0.702 55.515 56.400 -0.304 0.000 0.796 311 E CB 0.901 30.452 29.700 -0.248 0.000 1.104 311 E HN 0.167 nan 8.360 nan 0.000 0.395 312 L N 4.913 125.953 121.223 -0.306 0.000 2.318 312 L HA 0.366 4.708 4.340 0.004 0.000 0.277 312 L C -1.095 175.626 176.870 -0.249 0.000 1.008 312 L CA -0.382 54.314 54.840 -0.239 0.000 0.846 312 L CB 1.294 43.259 42.059 -0.156 0.000 1.220 312 L HN 0.540 nan 8.230 nan 0.000 0.423 313 D N 3.342 123.607 120.400 -0.226 0.000 2.210 313 D HA 0.300 4.942 4.640 0.004 0.000 0.249 313 D C -1.073 175.118 176.300 -0.183 0.000 1.062 313 D CA 0.142 54.080 54.000 -0.104 0.000 0.891 313 D CB 0.755 41.527 40.800 -0.046 0.000 1.186 313 D HN 0.355 nan 8.370 nan 0.000 0.432 314 F N 3.994 123.974 119.950 0.050 0.000 2.310 314 F HA 0.312 4.841 4.527 0.004 0.000 0.365 314 F C -1.737 174.087 175.800 0.039 0.000 1.080 314 F CA -1.988 56.076 58.000 0.107 0.000 1.187 314 F CB 1.143 40.308 39.000 0.276 0.000 1.465 314 F HN 0.135 nan 8.300 nan 0.000 0.496 315 P HA 0.047 nan 4.420 nan 0.000 0.264 315 P C -0.380 176.860 177.300 -0.101 0.000 1.193 315 P CA 0.433 63.520 63.100 -0.021 0.000 0.763 315 P CB 0.917 32.586 31.700 -0.052 0.000 0.810 316 I N 6.324 126.787 120.570 -0.179 0.000 2.433 316 I HA 0.269 4.441 4.170 0.004 0.000 0.292 316 I C -1.684 174.191 176.117 -0.403 0.000 1.001 316 I CA -2.252 58.809 61.300 -0.398 0.000 1.119 316 I CB 1.943 39.754 38.000 -0.314 0.000 1.289 316 I HN 0.197 nan 8.210 nan 0.000 0.438 317 P HA 0.094 nan 4.420 nan 0.000 0.254 317 P C -0.810 176.372 177.300 -0.196 0.000 1.631 317 P CA 0.188 63.111 63.100 -0.294 0.000 0.861 317 P CB -0.460 31.095 31.700 -0.241 0.000 1.663 318 V N -4.698 115.072 119.914 -0.241 0.000 3.178 318 V HA 0.423 4.546 4.120 0.004 0.000 0.302 318 V C 0.088 176.059 176.094 -0.204 0.000 1.262 318 V CA -0.854 61.332 62.300 -0.191 0.000 1.030 318 V CB 2.141 33.825 31.823 -0.232 0.000 1.074 318 V HN -0.303 nan 8.190 nan 0.000 0.438 319 D N 0.461 120.808 120.400 -0.090 0.000 2.323 319 D HA 0.007 4.649 4.640 0.004 0.000 0.209 319 D C 1.167 177.467 176.300 -0.000 0.000 0.973 319 D CA 1.270 55.271 54.000 0.002 0.000 0.874 319 D CB 0.141 41.018 40.800 0.127 0.000 0.930 319 D HN 0.818 nan 8.370 nan 0.000 0.521 320 D N -0.221 120.081 120.400 -0.164 0.000 2.144 320 D HA -0.022 4.621 4.640 0.004 0.000 0.199 320 D C 0.473 176.661 176.300 -0.186 0.000 0.984 320 D CA 0.938 54.726 54.000 -0.354 0.000 0.834 320 D CB 0.081 40.675 40.800 -0.343 0.000 0.955 320 D HN 0.366 nan 8.370 nan 0.000 0.465 321 F N -2.506 117.357 119.950 -0.146 0.000 2.713 321 F HA 0.766 5.295 4.527 0.004 0.000 0.311 321 F C -1.433 174.196 175.800 -0.286 0.000 1.141 321 F CA -1.696 56.182 58.000 -0.205 0.000 0.939 321 F CB 1.162 40.041 39.000 -0.201 0.000 1.325 321 F HN -0.196 nan 8.300 nan 0.000 0.453 322 A N 1.273 123.996 122.820 -0.161 0.000 2.515 322 A HA 0.871 5.194 4.320 0.004 0.000 0.296 322 A C -2.387 175.160 177.584 -0.062 0.000 1.094 322 A CA -0.732 51.162 52.037 -0.238 0.000 0.718 322 A CB 1.832 20.407 19.000 -0.708 0.000 1.307 322 A HN 1.101 nan 8.150 nan 0.000 0.408 323 F N 1.424 121.338 119.950 -0.060 0.000 2.573 323 F HA 0.642 5.171 4.527 0.004 0.000 0.316 323 F C -0.137 175.734 175.800 0.118 0.000 1.148 323 F CA -0.010 57.953 58.000 -0.061 0.000 0.940 323 F CB 2.078 40.979 39.000 -0.165 0.000 1.214 323 F HN 0.840 nan 8.300 nan 0.000 0.448 324 S N 6.427 121.819 115.700 -0.513 0.000 2.588 324 S HA 0.801 5.274 4.470 0.004 0.000 0.275 324 S C -2.123 172.111 174.600 -0.609 0.000 1.130 324 S CA -0.942 57.022 58.200 -0.394 0.000 0.855 324 S CB 2.143 65.228 63.200 -0.191 0.000 1.116 324 S HN 0.602 nan 8.310 nan 0.000 0.472 325 L N 2.076 123.028 121.223 -0.452 0.000 2.334 325 L HA 0.554 4.896 4.340 0.004 0.000 0.276 325 L C -1.187 175.442 176.870 -0.403 0.000 1.014 325 L CA -0.285 54.378 54.840 -0.296 0.000 0.815 325 L CB 1.466 43.480 42.059 -0.075 0.000 1.268 325 L HN 0.926 nan 8.230 nan 0.000 0.428 326 H N 1.130 120.145 119.070 -0.093 0.000 2.727 326 H HA 0.312 4.871 4.556 0.005 0.000 0.330 326 H C -0.807 174.497 175.328 -0.039 0.000 0.986 326 H CA -0.730 55.273 56.048 -0.074 0.000 1.251 326 H CB 1.268 30.969 29.762 -0.101 0.000 1.493 326 H HN 0.363 nan 8.280 nan 0.000 0.515 327 D N 3.760 124.188 120.400 0.046 0.000 2.371 327 D HA 0.087 4.730 4.640 0.004 0.000 0.256 327 D C 0.181 176.502 176.300 0.035 0.000 1.193 327 D CA -0.027 53.995 54.000 0.036 0.000 0.881 327 D CB 1.179 41.989 40.800 0.018 0.000 1.143 327 D HN 0.374 nan 8.370 nan 0.000 0.473 328 L N 1.522 122.761 121.223 0.027 0.000 2.350 328 L HA 0.579 4.922 4.340 0.004 0.000 0.275 328 L C 0.601 177.474 176.870 0.006 0.000 1.099 328 L CA -0.484 54.362 54.840 0.011 0.000 0.808 328 L CB 1.209 43.269 42.059 0.002 0.000 1.149 328 L HN 0.360 nan 8.230 nan 0.000 0.442 329 A N 2.320 125.139 122.820 -0.000 0.000 2.485 329 A HA 0.613 4.936 4.320 0.004 0.000 0.292 329 A C 0.489 178.069 177.584 -0.007 0.000 1.147 329 A CA -0.656 51.380 52.037 -0.002 0.000 0.750 329 A CB 1.214 20.212 19.000 -0.002 0.000 1.331 329 A HN 0.751 nan 8.150 nan 0.000 0.419 330 L N -0.174 121.045 121.223 -0.006 0.000 2.217 330 L HA 0.002 4.345 4.340 0.004 0.000 0.211 330 L C 2.014 178.878 176.870 -0.010 0.000 1.107 330 L CA 1.329 56.164 54.840 -0.008 0.000 0.783 330 L CB -0.602 41.454 42.059 -0.006 0.000 0.919 330 L HN 0.955 nan 8.230 nan 0.000 0.442 331 Q N 1.421 121.215 119.800 -0.010 0.000 2.288 331 Q HA 0.216 4.559 4.340 0.004 0.000 0.254 331 Q C 0.018 176.009 176.000 -0.016 0.000 0.932 331 Q CA -0.283 55.513 55.803 -0.012 0.000 0.902 331 Q CB -0.031 28.701 28.738 -0.011 0.000 1.203 331 Q HN 0.359 nan 8.270 nan 0.000 0.415 332 E N 1.039 121.227 120.200 -0.020 0.000 2.415 332 E HA 0.337 4.690 4.350 0.004 0.000 0.262 332 E C 0.040 176.624 176.600 -0.028 0.000 1.038 332 E CA 0.627 57.011 56.400 -0.026 0.000 0.921 332 E CB 0.758 30.440 29.700 -0.030 0.000 0.950 332 E HN 0.822 nan 8.360 nan 0.000 0.438 333 T N -1.114 113.420 114.554 -0.035 0.000 2.907 333 T HA 0.365 4.718 4.350 0.004 0.000 0.292 333 T C -0.257 174.408 174.700 -0.059 0.000 1.043 333 T CA -0.995 61.083 62.100 -0.037 0.000 1.003 333 T CB 1.795 70.650 68.868 -0.021 0.000 1.084 333 T HN 0.213 nan 8.240 nan 0.000 0.483 334 S N 1.106 116.769 115.700 -0.062 0.000 2.475 334 S HA 0.570 5.042 4.470 0.004 0.000 0.281 334 S C -0.350 174.177 174.600 -0.123 0.000 1.198 334 S CA -0.891 57.257 58.200 -0.087 0.000 1.063 334 S CB -0.503 62.653 63.200 -0.073 0.000 0.972 334 S HN 0.587 nan 8.310 nan 0.000 0.486 335 I N 4.754 125.217 120.570 -0.178 0.000 2.359 335 I HA 0.465 4.638 4.170 0.004 0.000 0.284 335 I C 0.682 176.645 176.117 -0.256 0.000 1.018 335 I CA -0.531 60.606 61.300 -0.271 0.000 1.173 335 I CB 1.395 39.143 38.000 -0.421 0.000 1.326 335 I HN 0.686 nan 8.210 nan 0.000 0.462 336 G N 5.905 114.556 108.800 -0.249 0.000 2.481 336 G HA2 0.792 4.755 3.960 0.004 0.000 0.315 336 G HA3 0.792 4.755 3.960 0.004 0.000 0.315 336 G C -1.333 173.377 174.900 -0.317 0.000 1.231 336 G CA -0.274 44.675 45.100 -0.253 0.000 0.968 336 G HN 0.461 nan 8.290 nan 0.000 0.482 337 Q N -0.187 119.428 119.800 -0.310 0.000 2.575 337 Q HA 0.235 4.578 4.340 0.004 0.000 0.290 337 Q C -1.168 174.686 176.000 -0.243 0.000 0.963 337 Q CA -0.858 54.794 55.803 -0.252 0.000 0.783 337 Q CB 1.336 29.965 28.738 -0.183 0.000 1.467 337 Q HN 0.688 nan 8.270 nan 0.000 0.402 338 H N -0.023 119.098 119.070 0.084 0.000 2.524 338 H HA 0.289 4.847 4.556 0.004 0.000 0.280 338 H C 0.266 175.649 175.328 0.093 0.000 1.018 338 H CA 0.689 56.780 56.048 0.072 0.000 1.165 338 H CB 0.676 30.482 29.762 0.072 0.000 1.411 338 H HN 0.681 nan 8.280 nan 0.000 0.569 339 S N -0.538 115.275 115.700 0.187 0.000 2.740 339 S HA 0.758 5.231 4.470 0.004 0.000 0.300 339 S C 0.043 174.706 174.600 0.104 0.000 1.147 339 S CA -0.785 57.525 58.200 0.183 0.000 0.871 339 S CB 1.601 64.957 63.200 0.259 0.000 1.173 339 S HN 0.194 nan 8.310 nan 0.000 0.510 340 A N 0.179 123.063 122.820 0.106 0.000 2.483 340 A HA 0.645 4.967 4.320 0.004 0.000 0.238 340 A C 0.419 178.041 177.584 0.063 0.000 1.070 340 A CA 0.146 52.166 52.037 -0.029 0.000 0.770 340 A CB -0.726 18.337 19.000 0.106 0.000 1.008 340 A HN 1.774 nan 8.150 nan 0.000 0.497 341 A N 1.383 124.105 122.820 -0.164 0.000 2.475 341 A HA 0.715 5.038 4.320 0.004 0.000 0.301 341 A C -0.675 176.884 177.584 -0.041 0.000 1.059 341 A CA -0.501 51.523 52.037 -0.023 0.000 0.710 341 A CB 0.989 19.919 19.000 -0.116 0.000 1.288 341 A HN 0.741 nan 8.150 nan 0.000 0.408 342 I N 1.967 122.601 120.570 0.107 0.000 2.378 342 I HA 0.352 4.524 4.170 0.004 0.000 0.291 342 I C -0.901 175.298 176.117 0.136 0.000 0.992 342 I CA -0.348 61.074 61.300 0.202 0.000 1.154 342 I CB 1.523 39.778 38.000 0.425 0.000 1.315 342 I HN 0.467 nan 8.210 nan 0.000 0.448 343 L N 6.502 127.806 121.223 0.135 0.000 2.307 343 L HA 0.514 4.857 4.340 0.004 0.000 0.284 343 L C -0.922 176.090 176.870 0.237 0.000 1.023 343 L CA -0.568 54.339 54.840 0.112 0.000 0.810 343 L CB 1.568 43.618 42.059 -0.015 0.000 1.231 343 L HN 0.451 nan 8.230 nan 0.000 0.423 344 F N 3.566 123.580 119.950 0.106 0.000 2.518 344 F HA 0.405 4.934 4.527 0.004 0.000 0.323 344 F C -0.241 175.565 175.800 0.011 0.000 1.129 344 F CA -0.976 57.061 58.000 0.061 0.000 0.920 344 F CB 1.227 40.293 39.000 0.111 0.000 1.160 344 F HN 0.472 nan 8.300 nan 0.000 0.440 345 C N 7.692 126.603 119.300 -0.649 0.000 2.540 345 C HA 0.360 4.823 4.460 0.004 0.000 0.377 345 C C 1.361 175.894 174.990 -0.761 0.000 1.274 345 C CA -0.254 58.454 59.018 -0.517 0.000 1.718 345 C CB -0.889 26.646 27.740 -0.343 0.000 2.391 345 C HN 0.854 nan 8.230 nan 0.000 0.565 346 V N 5.288 125.033 119.914 -0.282 0.000 2.346 346 V HA 0.042 4.165 4.120 0.004 0.000 0.244 346 V C 0.961 177.096 176.094 0.069 0.000 1.037 346 V CA 1.831 64.132 62.300 0.001 0.000 1.029 346 V CB -0.581 31.381 31.823 0.232 0.000 0.663 346 V HN 0.961 nan 8.190 nan 0.000 0.454 347 E N -2.484 117.734 120.200 0.029 0.000 2.416 347 E HA 0.515 4.868 4.350 0.004 0.000 0.280 347 E C 0.152 176.762 176.600 0.017 0.000 1.055 347 E CA -0.279 56.153 56.400 0.053 0.000 0.825 347 E CB 1.457 31.209 29.700 0.087 0.000 1.312 347 E HN 0.312 nan 8.360 nan 0.000 0.452 348 G N 1.082 109.893 108.800 0.018 0.000 2.527 348 G HA2 -0.273 3.689 3.960 0.004 0.000 0.262 348 G HA3 -0.273 3.689 3.960 0.004 0.000 0.262 348 G C -0.434 174.459 174.900 -0.011 0.000 1.153 348 G CA 0.482 45.586 45.100 0.006 0.000 0.954 348 G HN 0.961 nan 8.290 nan 0.000 0.552 349 E N -0.607 119.581 120.200 -0.020 0.000 2.451 349 E HA 0.569 4.921 4.350 0.004 0.000 0.295 349 E C -0.653 175.926 176.600 -0.035 0.000 0.966 349 E CA -0.195 56.186 56.400 -0.032 0.000 0.808 349 E CB 1.166 30.853 29.700 -0.021 0.000 1.242 349 E HN 1.650 nan 8.360 nan 0.000 0.412 350 A N 3.177 125.968 122.820 -0.048 0.000 2.318 350 A HA 0.643 4.966 4.320 0.004 0.000 0.324 350 A C -0.926 176.634 177.584 -0.041 0.000 1.170 350 A CA -0.587 51.422 52.037 -0.047 0.000 0.810 350 A CB 1.402 20.365 19.000 -0.060 0.000 1.198 350 A HN 0.290 nan 8.150 nan 0.000 0.484 351 V N 4.014 123.906 119.914 -0.036 0.000 2.370 351 V HA 0.344 4.467 4.120 0.004 0.000 0.283 351 V C -0.166 175.904 176.094 -0.040 0.000 1.023 351 V CA -0.225 62.055 62.300 -0.033 0.000 0.857 351 V CB 0.938 32.746 31.823 -0.026 0.000 0.985 351 V HN 0.749 nan 8.190 nan 0.000 0.443 352 L N 5.475 126.674 121.223 -0.041 0.000 2.309 352 L HA 0.674 5.017 4.340 0.004 0.000 0.282 352 L C 0.126 176.972 176.870 -0.039 0.000 1.036 352 L CA -0.451 54.361 54.840 -0.048 0.000 0.806 352 L CB 1.421 43.450 42.059 -0.050 0.000 1.220 352 L HN 0.567 nan 8.230 nan 0.000 0.429 353 R N 2.528 123.001 120.500 -0.044 0.000 2.561 353 R HA 0.445 4.787 4.340 0.004 0.000 0.297 353 R C -1.221 175.056 176.300 -0.039 0.000 0.969 353 R CA -0.876 55.203 56.100 -0.036 0.000 0.879 353 R CB 1.667 31.948 30.300 -0.032 0.000 1.178 353 R HN 0.380 nan 8.270 nan 0.000 0.445 354 K N 4.210 124.591 120.400 -0.031 0.000 2.572 354 K HA 0.253 4.576 4.320 0.004 0.000 0.244 354 K C -0.647 175.940 176.600 -0.021 0.000 0.965 354 K CA -0.295 55.973 56.287 -0.030 0.000 0.943 354 K CB 0.536 33.019 32.500 -0.030 0.000 1.154 354 K HN 0.720 nan 8.250 nan 0.000 0.447 355 D N 1.990 122.377 120.400 -0.022 0.000 4.134 355 D HA -0.346 4.297 4.640 0.004 0.000 0.141 355 D C 1.006 177.298 176.300 -0.014 0.000 0.779 355 D CA 2.488 56.478 54.000 -0.016 0.000 1.126 355 D CB -0.773 40.019 40.800 -0.012 0.000 0.523 355 D HN 0.564 nan 8.370 nan 0.000 0.513 356 E N 1.339 121.533 120.200 -0.010 0.000 2.318 356 E HA 0.016 4.369 4.350 0.004 0.000 0.193 356 E C 1.209 177.805 176.600 -0.008 0.000 0.998 356 E CA 1.249 57.644 56.400 -0.008 0.000 0.859 356 E CB -0.162 29.535 29.700 -0.006 0.000 0.812 356 E HN 0.418 nan 8.360 nan 0.000 0.492 357 Q N 0.354 120.149 119.800 -0.008 0.000 2.304 357 Q HA 0.305 4.647 4.340 0.004 0.000 0.260 357 Q C -0.643 175.350 176.000 -0.011 0.000 0.965 357 Q CA -0.236 55.563 55.803 -0.007 0.000 0.898 357 Q CB 0.536 29.272 28.738 -0.004 0.000 1.196 357 Q HN 0.317 nan 8.270 nan 0.000 0.402 358 R N 2.894 123.388 120.500 -0.010 0.000 2.740 358 R HA 0.614 4.957 4.340 0.004 0.000 0.282 358 R C -1.393 174.901 176.300 -0.011 0.000 0.969 358 R CA -0.945 55.147 56.100 -0.013 0.000 0.918 358 R CB 1.456 31.748 30.300 -0.014 0.000 1.175 358 R HN 0.434 nan 8.270 nan 0.000 0.464 359 L N 2.292 123.506 121.223 -0.015 0.000 2.476 359 L HA 0.379 4.722 4.340 0.004 0.000 0.269 359 L C -1.453 175.406 176.870 -0.019 0.000 0.965 359 L CA -0.596 54.237 54.840 -0.012 0.000 0.845 359 L CB 2.211 44.266 42.059 -0.007 0.000 1.259 359 L HN 0.336 nan 8.230 nan 0.000 0.403 360 V N 6.075 125.978 119.914 -0.018 0.000 2.439 360 V HA 0.484 4.607 4.120 0.004 0.000 0.282 360 V C -0.064 176.011 176.094 -0.031 0.000 1.039 360 V CA -0.426 61.859 62.300 -0.024 0.000 0.913 360 V CB 1.465 33.276 31.823 -0.020 0.000 0.983 360 V HN 0.591 nan 8.190 nan 0.000 0.460 361 L N 5.234 126.430 121.223 -0.046 0.000 2.325 361 L HA 0.549 4.892 4.340 0.004 0.000 0.281 361 L C 0.018 176.839 176.870 -0.081 0.000 1.004 361 L CA -0.639 54.161 54.840 -0.067 0.000 0.823 361 L CB 1.638 43.645 42.059 -0.087 0.000 1.236 361 L HN 0.550 nan 8.230 nan 0.000 0.415 362 K N 3.176 123.531 120.400 -0.076 0.000 2.102 362 K HA 0.382 4.704 4.320 0.004 0.000 0.244 362 K C -2.385 174.139 176.600 -0.127 0.000 1.021 362 K CA -1.555 54.691 56.287 -0.069 0.000 0.913 362 K CB 0.419 32.901 32.500 -0.030 0.000 1.062 362 K HN 0.226 nan 8.250 nan 0.000 0.485 363 P HA -0.077 nan 4.420 nan 0.000 0.264 363 P C 0.369 177.515 177.300 -0.257 0.000 1.183 363 P CA 1.153 64.182 63.100 -0.119 0.000 0.763 363 P CB 0.459 32.236 31.700 0.130 0.000 0.807 364 G N 1.689 109.943 108.800 -0.911 0.000 2.217 364 G HA2 -0.222 3.741 3.960 0.004 0.000 0.246 364 G HA3 -0.222 3.741 3.960 0.004 0.000 0.246 364 G C 0.045 174.656 174.900 -0.481 0.000 0.990 364 G CA -0.259 44.148 45.100 -1.157 0.000 0.627 364 G HN 0.553 nan 8.290 nan 0.000 0.522 365 E N 0.754 120.721 120.200 -0.388 0.000 2.283 365 E HA 0.601 4.954 4.350 0.004 0.000 0.271 365 E C 0.180 176.719 176.600 -0.103 0.000 1.031 365 E CA 0.214 56.518 56.400 -0.159 0.000 0.868 365 E CB 1.427 31.064 29.700 -0.106 0.000 1.094 365 E HN 0.534 nan 8.360 nan 0.000 0.401 366 S N -0.205 115.522 115.700 0.044 0.000 2.618 366 S HA 0.834 5.306 4.470 0.004 0.000 0.277 366 S C -1.015 173.654 174.600 0.114 0.000 1.138 366 S CA -1.057 57.222 58.200 0.131 0.000 0.844 366 S CB 1.908 65.272 63.200 0.273 0.000 1.127 366 S HN 0.584 nan 8.310 nan 0.000 0.474 367 A N 0.835 123.733 122.820 0.131 0.000 2.435 367 A HA 0.803 5.126 4.320 0.004 0.000 0.304 367 A C -1.394 176.309 177.584 0.199 0.000 1.064 367 A CA -0.715 51.402 52.037 0.134 0.000 0.727 367 A CB 1.094 20.134 19.000 0.067 0.000 1.284 367 A HN 0.999 nan 8.150 nan 0.000 0.415 368 F N 3.100 123.094 119.950 0.073 0.000 2.408 368 F HA 0.642 5.171 4.527 0.004 0.000 0.344 368 F C -0.665 175.167 175.800 0.054 0.000 1.112 368 F CA -0.924 57.126 58.000 0.082 0.000 1.096 368 F CB 0.843 39.891 39.000 0.079 0.000 1.129 368 F HN 0.328 nan 8.300 nan 0.000 0.486 369 I N 6.146 126.359 120.570 -0.596 0.000 2.355 369 I HA 0.304 4.476 4.170 0.004 0.000 0.288 369 I C 0.735 176.413 176.117 -0.731 0.000 0.999 369 I CA -0.604 60.421 61.300 -0.458 0.000 1.163 369 I CB 0.531 38.370 38.000 -0.268 0.000 1.316 369 I HN 0.705 nan 8.210 nan 0.000 0.454 370 G N 3.726 112.303 108.800 -0.372 0.000 2.544 370 G HA2 0.317 4.280 3.960 0.004 0.000 0.242 370 G HA3 0.317 4.280 3.960 0.004 0.000 0.242 370 G C 0.978 175.819 174.900 -0.097 0.000 1.247 370 G CA 0.191 45.215 45.100 -0.127 0.000 0.840 370 G HN 0.791 nan 8.290 nan 0.000 0.578 371 A N 1.217 124.029 122.820 -0.015 0.000 1.940 371 A HA -0.129 4.194 4.320 0.004 0.000 0.219 371 A C 2.077 179.666 177.584 0.008 0.000 1.176 371 A CA 2.199 54.240 52.037 0.007 0.000 0.631 371 A CB -0.427 18.612 19.000 0.066 0.000 0.814 371 A HN 0.714 nan 8.150 nan 0.000 0.446 372 D N -0.131 120.284 120.400 0.025 0.000 2.311 372 D HA -0.152 4.491 4.640 0.004 0.000 0.212 372 D C 1.034 177.335 176.300 0.002 0.000 0.972 372 D CA 1.200 55.214 54.000 0.023 0.000 0.887 372 D CB -0.381 40.441 40.800 0.036 0.000 0.915 372 D HN 0.453 nan 8.370 nan 0.000 0.497 373 E N -0.062 120.127 120.200 -0.018 0.000 2.474 373 E HA 0.061 4.414 4.350 0.004 0.000 0.195 373 E C 0.318 176.881 176.600 -0.061 0.000 1.039 373 E CA -0.085 56.295 56.400 -0.033 0.000 0.881 373 E CB 0.282 29.964 29.700 -0.029 0.000 0.970 373 E HN 0.145 nan 8.360 nan 0.000 0.486 374 S N 2.724 118.378 115.700 -0.076 0.000 2.562 374 S HA 0.210 4.683 4.470 0.004 0.000 0.281 374 S C -2.128 172.418 174.600 -0.090 0.000 1.333 374 S CA -1.030 57.105 58.200 -0.107 0.000 1.052 374 S CB 0.576 63.696 63.200 -0.135 0.000 0.884 374 S HN -0.068 nan 8.310 nan 0.000 0.506 375 P HA 0.533 nan 4.420 nan 0.000 0.286 375 P C -1.040 176.196 177.300 -0.106 0.000 1.292 375 P CA -0.693 62.334 63.100 -0.123 0.000 0.842 375 P CB 0.968 32.596 31.700 -0.121 0.000 1.207 376 V N -2.256 117.583 119.914 -0.125 0.000 2.864 376 V HA 0.646 4.768 4.120 0.004 0.000 0.314 376 V C -0.598 175.431 176.094 -0.107 0.000 1.073 376 V CA -0.914 61.322 62.300 -0.106 0.000 0.956 376 V CB 1.565 33.323 31.823 -0.108 0.000 1.023 376 V HN 0.314 nan 8.190 nan 0.000 0.435 377 N N 2.139 120.790 118.700 -0.082 0.000 2.438 377 N HA 0.785 5.528 4.740 0.004 0.000 0.282 377 N C -0.351 175.114 175.510 -0.074 0.000 1.037 377 N CA 0.155 53.161 53.050 -0.074 0.000 0.942 377 N CB 1.676 40.131 38.487 -0.054 0.000 1.136 377 N HN 1.222 nan 8.380 nan 0.000 0.481 378 A N 1.104 123.877 122.820 -0.078 0.000 2.342 378 A HA 0.784 5.106 4.320 0.004 0.000 0.323 378 A C -0.295 177.260 177.584 -0.049 0.000 1.125 378 A CA -0.521 51.473 52.037 -0.072 0.000 0.785 378 A CB 0.647 19.588 19.000 -0.098 0.000 1.221 378 A HN 0.657 nan 8.150 nan 0.000 0.463 379 S N 0.709 116.386 115.700 -0.039 0.000 2.685 379 S HA 1.000 5.472 4.470 0.004 0.000 0.282 379 S C 0.143 174.729 174.600 -0.024 0.000 1.159 379 S CA -0.046 58.137 58.200 -0.027 0.000 0.833 379 S CB 1.357 64.543 63.200 -0.024 0.000 1.151 379 S HN 2.665 nan 8.310 nan 0.000 0.485 380 G N 0.222 109.012 108.800 -0.016 0.000 2.236 380 G HA2 0.380 4.343 3.960 0.004 0.000 0.231 380 G HA3 0.380 4.343 3.960 0.004 0.000 0.231 380 G C -0.476 174.420 174.900 -0.007 0.000 1.334 380 G CA 0.237 45.328 45.100 -0.014 0.000 1.137 380 G HN 2.040 nan 8.290 nan 0.000 0.482 381 T N -2.478 112.073 114.554 -0.005 0.000 2.896 381 T HA 0.904 5.257 4.350 0.004 0.000 0.297 381 T C 0.975 175.679 174.700 0.007 0.000 1.108 381 T CA 0.850 62.951 62.100 0.003 0.000 1.004 381 T CB 1.534 70.404 68.868 0.004 0.000 1.159 381 T HN 2.892 nan 8.240 nan 0.000 0.499 382 G N 1.607 110.418 108.800 0.018 0.000 2.498 382 G HA2 -0.023 3.940 3.960 0.004 0.000 0.245 382 G HA3 -0.023 3.940 3.960 0.004 0.000 0.245 382 G C -0.910 174.011 174.900 0.035 0.000 1.204 382 G CA -0.274 44.843 45.100 0.029 0.000 0.933 382 G HN 1.004 nan 8.290 nan 0.000 0.574 383 R N -1.310 119.214 120.500 0.040 0.000 2.698 383 R HA 0.667 5.010 4.340 0.004 0.000 0.275 383 R C -1.501 174.821 176.300 0.037 0.000 1.001 383 R CA -0.889 55.244 56.100 0.055 0.000 0.896 383 R CB 2.110 32.467 30.300 0.095 0.000 1.218 383 R HN 0.597 nan 8.270 nan 0.000 0.462 384 L N 1.655 122.907 121.223 0.047 0.000 2.333 384 L HA 0.690 5.033 4.340 0.004 0.000 0.280 384 L C -0.775 176.141 176.870 0.076 0.000 1.004 384 L CA -0.308 54.553 54.840 0.034 0.000 0.820 384 L CB 1.818 43.871 42.059 -0.010 0.000 1.247 384 L HN 0.875 nan 8.230 nan 0.000 0.416 385 A N 5.376 128.267 122.820 0.117 0.000 2.306 385 A HA 0.799 5.122 4.320 0.004 0.000 0.314 385 A C -0.481 177.117 177.584 0.024 0.000 1.164 385 A CA -0.597 51.449 52.037 0.016 0.000 0.822 385 A CB 0.616 19.725 19.000 0.183 0.000 1.130 385 A HN 0.745 nan 8.150 nan 0.000 0.496 386 R N 1.991 122.375 120.500 -0.194 0.000 2.561 386 R HA 0.604 4.947 4.340 0.004 0.000 0.297 386 R C -1.977 174.148 176.300 -0.292 0.000 0.969 386 R CA -0.365 55.631 56.100 -0.174 0.000 0.879 386 R CB 1.679 31.890 30.300 -0.149 0.000 1.178 386 R HN 0.488 nan 8.270 nan 0.000 0.445 387 V N 5.937 125.598 119.914 -0.423 0.000 2.513 387 V HA 0.551 4.674 4.120 0.004 0.000 0.299 387 V C -0.841 174.971 176.094 -0.470 0.000 1.035 387 V CA -0.420 61.500 62.300 -0.633 0.000 0.889 387 V CB 1.064 32.119 31.823 -1.280 0.000 0.988 387 V HN 0.869 nan 8.190 nan 0.000 0.440 388 Y N 2.437 122.385 120.300 -0.586 0.000 2.982 388 Y HA 0.578 5.131 4.550 0.004 0.000 0.312 388 Y C -1.280 174.596 175.900 -0.040 0.000 1.601 388 Y CA -1.510 56.455 58.100 -0.226 0.000 1.092 388 Y CB 1.319 39.715 38.460 -0.107 0.000 1.918 388 Y HN 0.452 nan 8.280 nan 0.000 0.425 389 N N 0.784 119.431 118.700 -0.087 0.000 2.352 389 N HA 0.285 5.027 4.740 0.004 0.000 0.291 389 N C -0.707 174.742 175.510 -0.101 0.000 1.040 389 N CA -0.484 52.488 53.050 -0.130 0.000 0.864 389 N CB 2.356 40.935 38.487 0.153 0.000 1.440 389 N HN 0.831 nan 8.380 nan 0.000 0.483 390 K N 1.942 122.216 120.400 -0.210 0.000 2.305 390 K HA 0.204 4.527 4.320 0.004 0.000 0.199 390 K C 0.800 177.452 176.600 0.086 0.000 1.047 390 K CA 0.218 56.501 56.287 -0.007 0.000 0.976 390 K CB 0.157 32.618 32.500 -0.064 0.000 0.765 390 K HN 0.484 nan 8.250 nan 0.000 0.474 391 L N 0.000 121.264 121.223 0.068 0.000 2.949 391 L HA 0.000 4.343 4.340 0.004 0.000 0.249 391 L CA 0.000 54.882 54.840 0.070 0.000 0.813 391 L CB 0.000 42.115 42.059 0.094 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502