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 3gbn_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NNLERRIENL NKKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVRNLYE KVKSQLKNNA KEIGNGCFEF YHKcDDAcME DATA SEQUENCE SVRNGTYDYP KYSEESKLNR EEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.874 174.900 -0.043 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 2 L N -0.841 120.343 121.223 -0.066 0.000 2.191 2 L HA 0.036 4.376 4.340 -0.000 0.000 0.212 2 L C 1.995 178.564 176.870 -0.501 0.000 1.103 2 L CA 1.391 56.056 54.840 -0.291 0.000 0.769 2 L CB -0.247 41.560 42.059 -0.419 0.000 0.908 2 L HN 0.434 nan 8.230 nan 0.000 0.438 3 F N -1.006 118.937 119.950 -0.011 0.000 2.695 3 F HA 0.281 4.808 4.527 -0.000 0.000 0.303 3 F C 1.764 177.581 175.800 0.029 0.000 1.091 3 F CA 0.454 58.457 58.000 0.006 0.000 1.300 3 F CB 0.258 39.251 39.000 -0.012 0.000 1.071 3 F HN 0.097 nan 8.300 nan 0.000 0.578 4 G N 0.460 109.305 108.800 0.075 0.000 2.189 4 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.267 4 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.267 4 G C 1.207 176.096 174.900 -0.018 0.000 0.975 4 G CA 0.614 45.761 45.100 0.077 0.000 0.644 4 G HN 0.552 nan 8.290 nan 0.000 0.537 5 A N -0.181 122.521 122.820 -0.197 0.000 1.896 5 A HA 0.647 4.967 4.320 -0.000 0.000 0.213 5 A C 1.241 178.504 177.584 -0.536 0.000 1.306 5 A CA 0.854 52.448 52.037 -0.740 0.000 0.626 5 A CB -0.020 18.631 19.000 -0.582 0.000 0.994 5 A HN 0.721 nan 8.150 nan 0.000 0.475 6 I N 0.295 120.680 120.570 -0.309 0.000 2.618 6 I HA 0.249 4.418 4.170 -0.000 0.000 0.284 6 I C 1.254 177.259 176.117 -0.186 0.000 1.146 6 I CA 0.587 61.743 61.300 -0.241 0.000 1.425 6 I CB 0.677 38.578 38.000 -0.165 0.000 1.383 6 I HN 0.601 nan 8.210 nan 0.000 0.562 7 A N 4.403 127.114 122.820 -0.182 0.000 2.748 7 A HA -0.161 4.159 4.320 -0.000 0.000 0.297 7 A C 0.815 178.323 177.584 -0.126 0.000 1.508 7 A CA 1.122 53.078 52.037 -0.135 0.000 0.799 7 A CB -2.022 16.921 19.000 -0.095 0.000 1.011 7 A HN 1.092 nan 8.150 nan 0.000 0.500 8 G N -1.302 107.391 108.800 -0.178 0.000 3.324 8 G HA2 0.513 4.473 3.960 -0.000 0.000 0.188 8 G HA3 0.513 4.473 3.960 -0.000 0.000 0.188 8 G C 0.577 175.402 174.900 -0.125 0.000 1.384 8 G CA 0.229 45.250 45.100 -0.132 0.000 0.841 8 G HN 1.105 nan 8.290 nan 0.000 0.758 9 F N 0.393 120.259 119.950 -0.140 0.000 2.661 9 F HA 0.491 5.018 4.527 -0.000 0.000 0.298 9 F C 0.593 176.274 175.800 -0.198 0.000 1.137 9 F CA -0.196 57.701 58.000 -0.172 0.000 1.454 9 F CB -0.150 38.719 39.000 -0.219 0.000 1.103 9 F HN -0.127 nan 8.300 nan 0.000 0.577 10 I N 1.632 121.857 120.570 -0.574 0.000 2.371 10 I HA 0.154 4.324 4.170 -0.000 0.000 0.282 10 I C 1.130 177.066 176.117 -0.303 0.000 1.031 10 I CA -0.285 60.766 61.300 -0.415 0.000 1.180 10 I CB 1.375 39.046 38.000 -0.548 0.000 1.336 10 I HN 0.139 nan 8.210 nan 0.000 0.467 11 E N 4.397 124.488 120.200 -0.182 0.000 2.072 11 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 11 E C 0.886 177.405 176.600 -0.136 0.000 0.985 11 E CA 0.721 57.042 56.400 -0.132 0.000 0.801 11 E CB 0.376 30.032 29.700 -0.073 0.000 0.750 11 E HN 0.794 nan 8.360 nan 0.000 0.452 12 G N -1.219 107.491 108.800 -0.149 0.000 2.725 12 G HA2 0.543 4.503 3.960 -0.000 0.000 0.288 12 G HA3 0.543 4.503 3.960 -0.000 0.000 0.288 12 G C -0.534 174.233 174.900 -0.221 0.000 1.399 12 G CA -0.438 44.582 45.100 -0.134 0.000 0.859 12 G HN 0.235 nan 8.290 nan 0.000 0.479 13 G N -1.651 107.050 108.800 -0.165 0.000 2.535 13 G HA2 0.511 4.471 3.960 -0.000 0.000 0.303 13 G HA3 0.511 4.471 3.960 -0.000 0.000 0.303 13 G C -1.281 173.603 174.900 -0.027 0.000 1.237 13 G CA -0.576 44.401 45.100 -0.206 0.000 0.986 13 G HN 0.382 nan 8.290 nan 0.000 0.494 14 W N 0.982 122.248 121.300 -0.056 0.000 2.393 14 W HA 0.340 5.000 4.660 -0.000 0.000 0.315 14 W C 1.247 177.657 176.519 -0.183 0.000 1.009 14 W CA -1.048 56.229 57.345 -0.113 0.000 1.313 14 W CB 0.669 30.063 29.460 -0.110 0.000 1.269 14 W HN 0.712 nan 8.180 nan 0.000 0.420 15 T N -1.453 113.127 114.554 0.044 0.000 2.962 15 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 15 T C 1.830 176.443 174.700 -0.145 0.000 1.088 15 T CA 1.549 63.627 62.100 -0.037 0.000 1.127 15 T CB 0.028 68.882 68.868 -0.024 0.000 0.883 15 T HN 0.431 nan 8.240 nan 0.000 0.493 16 G N 0.478 109.072 108.800 -0.344 0.000 2.650 16 G HA2 0.180 4.140 3.960 -0.000 0.000 0.214 16 G HA3 0.180 4.140 3.960 -0.000 0.000 0.214 16 G C 0.563 175.034 174.900 -0.715 0.000 1.136 16 G CA -0.267 44.463 45.100 -0.616 0.000 0.789 16 G HN 0.574 nan 8.290 nan 0.000 0.536 17 M N 1.940 121.238 119.600 -0.504 0.000 2.080 17 M HA 0.407 4.887 4.480 -0.000 0.000 0.350 17 M C 0.910 177.189 176.300 -0.035 0.000 1.143 17 M CA -0.486 54.724 55.300 -0.151 0.000 1.064 17 M CB 0.776 33.473 32.600 0.161 0.000 1.429 17 M HN 0.198 nan 8.290 nan 0.000 0.418 18 I N 0.478 121.031 120.570 -0.028 0.000 3.708 18 I HA 0.152 4.322 4.170 -0.000 0.000 0.302 18 I C 0.674 176.772 176.117 -0.032 0.000 1.255 18 I CA 0.022 61.304 61.300 -0.030 0.000 1.362 18 I CB -0.086 37.897 38.000 -0.029 0.000 1.100 18 I HN 0.464 nan 8.210 nan 0.000 0.434 19 D N 1.463 121.859 120.400 -0.006 0.000 2.328 19 D HA 0.396 5.036 4.640 -0.000 0.000 0.221 19 D C 0.886 177.143 176.300 -0.073 0.000 1.072 19 D CA 0.310 54.295 54.000 -0.024 0.000 0.850 19 D CB 0.449 41.260 40.800 0.017 0.000 0.922 19 D HN 0.481 nan 8.370 nan 0.000 0.516 20 G N -1.188 107.551 108.800 -0.102 0.000 2.322 20 G HA2 0.138 4.098 3.960 -0.000 0.000 0.295 20 G HA3 0.138 4.098 3.960 -0.000 0.000 0.295 20 G C -1.051 173.755 174.900 -0.156 0.000 1.369 20 G CA -0.822 44.168 45.100 -0.182 0.000 0.821 20 G HN -0.055 nan 8.290 nan 0.000 0.536 21 W N -0.441 120.626 121.300 -0.389 0.000 2.630 21 W HA 0.348 5.008 4.660 0.000 0.000 0.271 21 W C -0.048 176.087 176.519 -0.641 0.000 1.244 21 W CA 0.396 57.342 57.345 -0.665 0.000 1.353 21 W CB -0.191 28.605 29.460 -1.107 0.000 1.080 21 W HN 0.385 nan 8.180 nan 0.000 0.594 22 Y N -0.821 119.583 120.300 0.174 0.000 2.524 22 Y HA 0.732 5.282 4.550 0.000 0.000 0.347 22 Y C 0.669 176.575 175.900 0.009 0.000 1.005 22 Y CA -1.164 56.959 58.100 0.038 0.000 1.025 22 Y CB 1.231 39.687 38.460 -0.006 0.000 1.275 22 Y HN -0.107 nan 8.280 nan 0.000 0.460 23 G N 0.100 108.960 108.800 0.100 0.000 2.393 23 G HA2 0.425 4.385 3.960 -0.000 0.000 0.264 23 G HA3 0.425 4.385 3.960 -0.000 0.000 0.264 23 G C -2.385 172.467 174.900 -0.080 0.000 1.221 23 G CA -0.874 44.178 45.100 -0.081 0.000 0.912 23 G HN 0.390 nan 8.290 nan 0.000 0.483 24 Y N -0.019 120.602 120.300 0.536 0.000 2.499 24 Y HA 0.740 5.290 4.550 -0.000 0.000 0.347 24 Y C -0.035 176.076 175.900 0.352 0.000 0.987 24 Y CA -0.909 57.486 58.100 0.491 0.000 1.044 24 Y CB 2.315 40.950 38.460 0.292 0.000 1.245 24 Y HN 0.645 nan 8.280 nan 0.000 0.461 25 H N 3.256 122.454 119.070 0.215 0.000 2.572 25 H HA 0.365 4.921 4.556 -0.000 0.000 0.359 25 H C -1.351 173.978 175.328 0.002 0.000 1.134 25 H CA -0.589 55.296 56.048 -0.271 0.000 1.187 25 H CB 1.571 30.805 29.762 -0.880 0.000 1.597 25 H HN 0.982 nan 8.280 nan 0.000 0.524 26 H N 2.613 121.277 119.070 -0.676 0.000 2.894 26 H HA 0.372 4.928 4.556 -0.000 0.000 0.368 26 H C -1.472 173.586 175.328 -0.450 0.000 1.181 26 H CA -0.938 54.907 56.048 -0.338 0.000 1.146 26 H CB 2.520 32.183 29.762 -0.165 0.000 1.839 26 H HN 0.608 nan 8.280 nan 0.000 0.557 27 Q N 2.271 121.951 119.800 -0.199 0.000 2.263 27 Q HA 0.309 4.648 4.340 -0.000 0.000 0.266 27 Q C -1.629 174.379 176.000 0.012 0.000 1.002 27 Q CA -0.700 55.004 55.803 -0.166 0.000 0.790 27 Q CB 1.612 30.303 28.738 -0.079 0.000 1.272 27 Q HN 0.899 nan 8.270 nan 0.000 0.435 28 N N 0.805 119.519 118.700 0.023 0.000 3.157 28 N HA 0.114 4.853 4.740 -0.000 0.000 0.291 28 N C 0.208 175.716 175.510 -0.005 0.000 1.515 28 N CA -0.660 52.397 53.050 0.012 0.000 0.807 28 N CB 0.442 38.929 38.487 0.001 0.000 1.672 28 N HN 0.601 nan 8.380 nan 0.000 0.592 29 E N -0.547 119.647 120.200 -0.010 0.000 2.171 29 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 29 E C 0.998 177.593 176.600 -0.008 0.000 0.997 29 E CA 1.552 57.947 56.400 -0.009 0.000 0.810 29 E CB -0.008 29.688 29.700 -0.007 0.000 0.738 29 E HN 0.611 nan 8.360 nan 0.000 0.467 30 Q N -0.744 119.054 119.800 -0.003 0.000 2.297 30 Q HA 0.120 4.460 4.340 -0.000 0.000 0.204 30 Q C 0.610 176.610 176.000 0.000 0.000 0.962 30 Q CA 0.569 56.372 55.803 0.001 0.000 0.879 30 Q CB 0.787 29.528 28.738 0.005 0.000 0.947 30 Q HN 0.339 nan 8.270 nan 0.000 0.462 31 G N -1.017 107.776 108.800 -0.012 0.000 2.357 31 G HA2 0.048 4.008 3.960 -0.000 0.000 0.289 31 G HA3 0.048 4.008 3.960 -0.000 0.000 0.289 31 G C -1.219 173.580 174.900 -0.168 0.000 1.302 31 G CA -0.670 44.395 45.100 -0.058 0.000 0.936 31 G HN 0.021 nan 8.290 nan 0.000 0.513 32 S N -1.316 114.215 115.700 -0.280 0.000 2.677 32 S HA 1.018 5.488 4.470 -0.000 0.000 0.304 32 S C 0.324 174.524 174.600 -0.667 0.000 1.108 32 S CA 0.124 57.955 58.200 -0.615 0.000 0.944 32 S CB 1.731 64.703 63.200 -0.381 0.000 1.127 32 S HN 2.294 nan 8.310 nan 0.000 0.511 33 G N -0.090 108.081 108.800 -1.049 0.000 2.328 33 G HA2 0.487 4.447 3.960 -0.000 0.000 0.295 33 G HA3 0.487 4.447 3.960 -0.000 0.000 0.295 33 G C -2.516 172.024 174.900 -0.601 0.000 1.413 33 G CA -0.729 44.056 45.100 -0.526 0.000 0.817 33 G HN 0.466 nan 8.290 nan 0.000 0.546 34 Y N -0.401 119.863 120.300 -0.060 0.000 2.509 34 Y HA 0.787 5.337 4.550 -0.000 0.000 0.341 34 Y C 0.538 176.504 175.900 0.110 0.000 1.038 34 Y CA -0.102 58.008 58.100 0.015 0.000 1.089 34 Y CB 2.695 41.149 38.460 -0.011 0.000 1.241 34 Y HN 0.998 nan 8.280 nan 0.000 0.468 35 A N 1.176 124.219 122.820 0.372 0.000 2.488 35 A HA 0.783 5.103 4.320 -0.000 0.000 0.295 35 A C -1.116 176.687 177.584 0.366 0.000 1.045 35 A CA -0.565 51.659 52.037 0.312 0.000 0.703 35 A CB 0.548 19.702 19.000 0.257 0.000 1.271 35 A HN 0.927 nan 8.150 nan 0.000 0.400 36 A N 1.342 124.314 122.820 0.254 0.000 2.425 36 A HA 0.508 4.828 4.320 -0.000 0.000 0.242 36 A C -0.002 177.736 177.584 0.257 0.000 1.077 36 A CA 0.253 52.415 52.037 0.208 0.000 0.781 36 A CB 0.032 19.098 19.000 0.109 0.000 1.020 36 A HN 0.872 nan 8.150 nan 0.000 0.494 37 D N 0.706 121.231 120.400 0.209 0.000 2.347 37 D HA 0.330 4.970 4.640 -0.000 0.000 0.235 37 D C 1.059 177.471 176.300 0.188 0.000 1.149 37 D CA -0.074 54.084 54.000 0.262 0.000 0.850 37 D CB 0.738 41.643 40.800 0.176 0.000 1.061 37 D HN 0.535 nan 8.370 nan 0.000 0.487 38 Q N 2.840 122.739 119.800 0.165 0.000 2.083 38 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 38 Q C 1.641 177.707 176.000 0.110 0.000 0.969 38 Q CA 0.878 56.745 55.803 0.106 0.000 0.838 38 Q CB 0.105 28.894 28.738 0.084 0.000 0.900 38 Q HN 0.465 nan 8.270 nan 0.000 0.436 39 K N 0.828 121.306 120.400 0.129 0.000 2.025 39 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 39 K C 2.304 178.991 176.600 0.144 0.000 1.049 39 K CA 1.645 58.003 56.287 0.119 0.000 0.933 39 K CB -0.056 32.511 32.500 0.111 0.000 0.714 39 K HN 0.201 nan 8.250 nan 0.000 0.438 40 S N -0.320 115.489 115.700 0.182 0.000 2.383 40 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 40 S C 1.954 176.776 174.600 0.370 0.000 1.026 40 S CA 1.579 59.921 58.200 0.238 0.000 0.981 40 S CB -0.635 62.695 63.200 0.217 0.000 0.818 40 S HN 0.316 nan 8.310 nan 0.000 0.472 41 T N 1.960 116.686 114.554 0.287 0.000 2.708 41 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 41 T C 1.940 176.715 174.700 0.124 0.000 1.037 41 T CA 1.719 63.911 62.100 0.153 0.000 1.146 41 T CB -0.534 68.312 68.868 -0.037 0.000 0.865 41 T HN 0.502 nan 8.240 nan 0.000 0.435 42 Q N 1.759 121.616 119.800 0.095 0.000 2.061 42 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 42 Q C 2.017 178.100 176.000 0.139 0.000 0.984 42 Q CA 2.182 58.032 55.803 0.079 0.000 0.846 42 Q CB -0.649 28.128 28.738 0.066 0.000 0.902 42 Q HN 0.594 nan 8.270 nan 0.000 0.421 43 N N -0.949 117.855 118.700 0.173 0.000 2.166 43 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 43 N C 1.453 177.151 175.510 0.313 0.000 1.019 43 N CA 1.626 54.797 53.050 0.202 0.000 0.856 43 N CB -0.358 38.236 38.487 0.178 0.000 0.993 43 N HN 0.360 nan 8.380 nan 0.000 0.426 44 A N 0.437 123.489 122.820 0.388 0.000 1.898 44 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 44 A C 2.222 180.176 177.584 0.616 0.000 1.181 44 A CA 1.006 53.388 52.037 0.575 0.000 0.620 44 A CB -0.675 18.726 19.000 0.668 0.000 0.819 44 A HN 0.406 nan 8.150 nan 0.000 0.442 45 I N 0.009 120.829 120.570 0.416 0.000 2.252 45 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 45 I C 1.777 178.012 176.117 0.198 0.000 1.102 45 I CA 1.323 62.773 61.300 0.249 0.000 1.385 45 I CB -0.539 37.448 38.000 -0.021 0.000 1.064 45 I HN 0.251 nan 8.210 nan 0.000 0.414 46 D N 1.175 121.674 120.400 0.165 0.000 2.104 46 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 46 D C 2.185 178.550 176.300 0.109 0.000 0.994 46 D CA 1.756 55.826 54.000 0.117 0.000 0.830 46 D CB -0.666 40.195 40.800 0.101 0.000 0.959 46 D HN 0.407 nan 8.370 nan 0.000 0.452 47 G N 0.896 109.784 108.800 0.147 0.000 2.404 47 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 47 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 47 G C 1.600 176.494 174.900 -0.011 0.000 1.174 47 G CA 0.202 45.303 45.100 0.001 0.000 0.780 47 G HN 0.158 nan 8.290 nan 0.000 0.537 48 I N 2.267 122.917 120.570 0.134 0.000 2.315 48 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 48 I C 3.176 179.362 176.117 0.115 0.000 1.117 48 I CA 1.959 63.345 61.300 0.143 0.000 1.404 48 I CB -1.498 36.707 38.000 0.342 0.000 1.071 48 I HN 0.347 nan 8.210 nan 0.000 0.419 49 T N -1.220 113.408 114.554 0.123 0.000 2.746 49 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 49 T C 1.805 176.531 174.700 0.044 0.000 1.039 49 T CA 1.441 63.588 62.100 0.079 0.000 1.142 49 T CB -0.697 68.211 68.868 0.068 0.000 0.866 49 T HN 0.286 nan 8.240 nan 0.000 0.444 50 N N 1.484 120.202 118.700 0.031 0.000 2.149 50 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 50 N C 2.017 177.523 175.510 -0.007 0.000 1.019 50 N CA 1.466 54.520 53.050 0.006 0.000 0.857 50 N CB -0.222 38.262 38.487 -0.006 0.000 0.997 50 N HN 0.580 nan 8.380 nan 0.000 0.426 51 K N 0.690 121.078 120.400 -0.019 0.000 2.026 51 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 51 K C 1.989 178.586 176.600 -0.004 0.000 1.048 51 K CA 1.104 57.372 56.287 -0.031 0.000 0.929 51 K CB 0.001 32.470 32.500 -0.052 0.000 0.713 51 K HN -0.046 nan 8.250 nan 0.000 0.439 52 V N 2.232 122.156 119.914 0.016 0.000 2.358 52 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 52 V C 1.931 178.033 176.094 0.014 0.000 1.047 52 V CA 1.842 64.156 62.300 0.022 0.000 1.035 52 V CB -0.658 31.188 31.823 0.039 0.000 0.658 52 V HN 0.411 nan 8.190 nan 0.000 0.452 53 N N 0.242 118.950 118.700 0.013 0.000 2.223 53 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 53 N C 2.069 177.582 175.510 0.005 0.000 1.016 53 N CA 1.672 54.728 53.050 0.009 0.000 0.863 53 N CB -0.328 38.166 38.487 0.010 0.000 0.983 53 N HN 0.402 nan 8.380 nan 0.000 0.429 54 S N 0.140 115.842 115.700 0.003 0.000 2.383 54 S HA -0.012 4.458 4.470 -0.000 0.000 0.227 54 S C 2.225 176.830 174.600 0.008 0.000 1.026 54 S CA 0.440 58.642 58.200 0.003 0.000 0.981 54 S CB -0.102 63.096 63.200 -0.004 0.000 0.818 54 S HN 0.075 nan 8.310 nan 0.000 0.472 55 V N 2.275 122.193 119.914 0.008 0.000 2.295 55 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 55 V C 2.060 178.159 176.094 0.009 0.000 1.049 55 V CA 1.580 63.889 62.300 0.013 0.000 1.024 55 V CB -0.671 31.159 31.823 0.012 0.000 0.648 55 V HN 0.449 nan 8.190 nan 0.000 0.447 56 I N 0.043 120.613 120.570 0.000 0.000 2.208 56 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 56 I C 2.604 178.712 176.117 -0.015 0.000 1.097 56 I CA 2.042 63.334 61.300 -0.012 0.000 1.363 56 I CB -0.374 37.618 38.000 -0.012 0.000 1.051 56 I HN 0.434 nan 8.210 nan 0.000 0.413 57 E N 1.130 121.328 120.200 -0.004 0.000 2.106 57 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 57 E C 1.941 178.543 176.600 0.004 0.000 0.984 57 E CA 0.978 57.377 56.400 -0.001 0.000 0.806 57 E CB 0.221 29.925 29.700 0.006 0.000 0.750 57 E HN 0.207 nan 8.360 nan 0.000 0.458 58 K N -0.072 120.338 120.400 0.017 0.000 2.217 58 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 58 K C 0.621 177.239 176.600 0.029 0.000 1.051 58 K CA 0.580 56.893 56.287 0.043 0.000 0.952 58 K CB 0.102 32.645 32.500 0.071 0.000 0.736 58 K HN 0.225 nan 8.250 nan 0.000 0.453 59 M N 2.683 122.272 119.600 -0.019 0.000 2.365 59 M HA 0.110 4.590 4.480 -0.000 0.000 0.350 59 M C -0.628 175.572 176.300 -0.166 0.000 1.274 59 M CA -1.070 54.166 55.300 -0.107 0.000 1.252 59 M CB -0.431 32.123 32.600 -0.078 0.000 1.297 59 M HN 0.042 nan 8.290 nan 0.000 0.438 60 N N 0.984 119.558 118.700 -0.210 0.000 2.479 60 N HA 0.204 4.943 4.740 -0.000 0.000 0.257 60 N C 0.108 175.437 175.510 -0.302 0.000 1.232 60 N CA -0.387 52.539 53.050 -0.206 0.000 0.920 60 N CB 0.251 38.647 38.487 -0.151 0.000 1.105 60 N HN 0.548 nan 8.380 nan 0.000 0.444 61 T N -1.501 112.850 114.554 -0.339 0.000 2.855 61 T HA 0.010 4.360 4.350 -0.000 0.000 0.314 61 T C 0.180 174.535 174.700 -0.575 0.000 1.077 61 T CA -0.647 61.184 62.100 -0.447 0.000 1.095 61 T CB 0.368 68.925 68.868 -0.519 0.000 0.987 61 T HN 0.756 nan 8.240 nan 0.000 0.546 62 Q N 0.851 120.361 119.800 -0.483 0.000 2.230 62 Q HA 0.523 4.863 4.340 -0.000 0.000 0.253 62 Q C -1.356 174.366 176.000 -0.462 0.000 0.919 62 Q CA -0.843 54.721 55.803 -0.397 0.000 0.908 62 Q CB 0.777 29.373 28.738 -0.237 0.000 1.245 62 Q HN 0.663 nan 8.270 nan 0.000 0.437 63 F N 0.091 120.002 119.950 -0.065 0.000 2.355 63 F HA 0.324 4.851 4.527 -0.000 0.000 0.340 63 F C 0.801 176.580 175.800 -0.035 0.000 1.067 63 F CA -1.015 56.958 58.000 -0.044 0.000 1.116 63 F CB 0.720 39.697 39.000 -0.038 0.000 1.582 63 F HN 0.425 nan 8.300 nan 0.000 0.512 64 T N 1.677 116.354 114.554 0.205 0.000 2.822 64 T HA 0.370 4.719 4.350 -0.000 0.000 0.288 64 T C -0.355 174.390 174.700 0.074 0.000 0.991 64 T CA 0.155 62.314 62.100 0.099 0.000 1.176 64 T CB -0.369 68.545 68.868 0.077 0.000 0.951 64 T HN 0.627 nan 8.240 nan 0.000 0.526 65 A N 3.758 126.607 122.820 0.048 0.000 2.446 65 A HA 0.670 4.990 4.320 -0.000 0.000 0.282 65 A C -0.206 177.401 177.584 0.038 0.000 1.102 65 A CA -0.802 51.262 52.037 0.044 0.000 0.737 65 A CB 0.951 19.974 19.000 0.038 0.000 1.212 65 A HN 0.862 nan 8.150 nan 0.000 0.434 66 V N 0.197 120.134 119.914 0.039 0.000 3.074 66 V HA 1.019 5.139 4.120 -0.000 0.000 0.314 66 V C 0.593 176.709 176.094 0.037 0.000 1.117 66 V CA -0.213 62.106 62.300 0.031 0.000 1.014 66 V CB 1.225 33.060 31.823 0.019 0.000 1.057 66 V HN 1.293 nan 8.190 nan 0.000 0.438 67 G N 0.809 109.629 108.800 0.033 0.000 2.621 67 G HA2 0.545 4.505 3.960 -0.000 0.000 0.271 67 G HA3 0.545 4.505 3.960 -0.000 0.000 0.271 67 G C -0.581 174.325 174.900 0.009 0.000 1.236 67 G CA -0.719 44.407 45.100 0.044 0.000 0.958 67 G HN 0.877 nan 8.290 nan 0.000 0.512 68 K N -0.364 120.035 120.400 -0.000 0.000 2.435 68 K HA 0.400 4.720 4.320 -0.000 0.000 0.251 68 K C -0.895 175.529 176.600 -0.293 0.000 0.954 68 K CA -0.574 55.613 56.287 -0.166 0.000 0.820 68 K CB 2.818 35.216 32.500 -0.170 0.000 1.292 68 K HN 0.554 nan 8.250 nan 0.000 0.436 69 E N 0.959 120.858 120.200 -0.502 0.000 2.244 69 E HA 0.521 4.871 4.350 -0.000 0.000 0.266 69 E C -1.315 174.774 176.600 -0.851 0.000 0.914 69 E CA -0.717 55.420 56.400 -0.440 0.000 0.794 69 E CB 1.369 30.963 29.700 -0.177 0.000 1.210 69 E HN 0.235 nan 8.360 nan 0.000 0.414 70 F N 1.108 121.064 119.950 0.010 0.000 2.588 70 F HA 0.272 4.799 4.527 -0.000 0.000 0.310 70 F C 0.244 176.048 175.800 0.007 0.000 1.082 70 F CA -1.233 56.772 58.000 0.008 0.000 0.929 70 F CB 1.193 40.198 39.000 0.008 0.000 1.254 70 F HN 0.399 nan 8.300 nan 0.000 0.455 71 N N 0.152 118.948 118.700 0.161 0.000 2.405 71 N HA 0.131 4.871 4.740 -0.000 0.000 0.269 71 N C 0.494 176.060 175.510 0.093 0.000 1.249 71 N CA -0.544 52.562 53.050 0.093 0.000 0.974 71 N CB 0.241 38.761 38.487 0.056 0.000 1.204 71 N HN 0.564 nan 8.380 nan 0.000 0.565 72 N N -0.450 118.285 118.700 0.058 0.000 2.573 72 N HA -0.103 4.637 4.740 -0.000 0.000 0.187 72 N C 0.328 175.860 175.510 0.036 0.000 1.107 72 N CA 0.890 53.967 53.050 0.044 0.000 0.918 72 N CB -0.291 38.214 38.487 0.030 0.000 0.966 72 N HN 0.649 nan 8.380 nan 0.000 0.448 73 L N -0.405 120.844 121.223 0.042 0.000 3.014 73 L HA 0.299 4.639 4.340 -0.000 0.000 0.263 73 L C 0.135 177.028 176.870 0.038 0.000 1.207 73 L CA 0.035 54.894 54.840 0.032 0.000 1.017 73 L CB 0.241 42.316 42.059 0.027 0.000 1.360 73 L HN 0.037 nan 8.230 nan 0.000 0.560 74 E N -0.390 119.844 120.200 0.057 0.000 2.989 74 E HA 0.077 4.427 4.350 -0.000 0.000 0.207 74 E C 1.065 177.651 176.600 -0.022 0.000 0.989 74 E CA -0.214 56.222 56.400 0.060 0.000 1.186 74 E CB 0.729 30.536 29.700 0.178 0.000 1.141 74 E HN 0.082 nan 8.360 nan 0.000 0.454 75 R N 1.113 121.593 120.500 -0.033 0.000 2.115 75 R HA -0.025 4.314 4.340 -0.000 0.000 0.230 75 R C 1.769 177.996 176.300 -0.121 0.000 1.111 75 R CA 1.521 57.577 56.100 -0.074 0.000 0.976 75 R CB 0.060 30.336 30.300 -0.039 0.000 0.870 75 R HN 0.084 nan 8.270 nan 0.000 0.445 76 R N 0.064 120.508 120.500 -0.093 0.000 2.066 76 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 76 R C 2.280 178.489 176.300 -0.151 0.000 1.131 76 R CA 1.977 58.019 56.100 -0.097 0.000 0.955 76 R CB -0.553 29.712 30.300 -0.058 0.000 0.851 76 R HN 0.428 nan 8.270 nan 0.000 0.432 77 I N -1.668 118.795 120.570 -0.178 0.000 2.500 77 I HA -0.062 4.108 4.170 -0.000 0.000 0.252 77 I C 2.194 177.959 176.117 -0.586 0.000 1.142 77 I CA 1.275 62.433 61.300 -0.236 0.000 1.451 77 I CB -0.399 37.551 38.000 -0.084 0.000 1.093 77 I HN 0.132 nan 8.210 nan 0.000 0.430 78 E N 2.167 121.860 120.200 -0.844 0.000 2.051 78 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 78 E C 1.876 178.175 176.600 -0.503 0.000 0.991 78 E CA 1.776 57.488 56.400 -1.148 0.000 0.799 78 E CB -0.010 29.303 29.700 -0.644 0.000 0.748 78 E HN 0.499 nan 8.360 nan 0.000 0.449 79 N N 0.632 119.154 118.700 -0.297 0.000 2.223 79 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 79 N C 1.811 177.230 175.510 -0.152 0.000 1.016 79 N CA 0.743 53.690 53.050 -0.171 0.000 0.863 79 N CB -0.365 38.050 38.487 -0.120 0.000 0.983 79 N HN 0.212 nan 8.380 nan 0.000 0.429 80 L N 1.429 122.550 121.223 -0.170 0.000 2.056 80 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 80 L C 1.811 178.620 176.870 -0.102 0.000 1.078 80 L CA 1.642 56.410 54.840 -0.121 0.000 0.749 80 L CB -1.085 40.914 42.059 -0.101 0.000 0.901 80 L HN 0.071 nan 8.230 nan 0.000 0.433 81 N N -0.178 118.444 118.700 -0.130 0.000 2.104 81 N HA -0.283 4.457 4.740 -0.000 0.000 0.190 81 N C 1.976 177.475 175.510 -0.019 0.000 1.024 81 N CA 1.834 54.864 53.050 -0.033 0.000 0.853 81 N CB -0.198 38.304 38.487 0.026 0.000 1.008 81 N HN 0.405 nan 8.380 nan 0.000 0.424 82 K N 0.593 120.957 120.400 -0.060 0.000 2.057 82 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 82 K C 1.977 178.554 176.600 -0.039 0.000 1.049 82 K CA 1.267 57.537 56.287 -0.030 0.000 0.931 82 K CB -0.128 32.346 32.500 -0.042 0.000 0.714 82 K HN 0.140 nan 8.250 nan 0.000 0.440 83 K N 0.209 120.568 120.400 -0.069 0.000 2.097 83 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 83 K C 1.768 178.292 176.600 -0.126 0.000 1.050 83 K CA 1.157 57.392 56.287 -0.087 0.000 0.938 83 K CB 0.121 32.565 32.500 -0.094 0.000 0.718 83 K HN -0.005 nan 8.250 nan 0.000 0.442 84 V N 2.056 121.893 119.914 -0.128 0.000 2.307 84 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 84 V C 1.756 177.773 176.094 -0.127 0.000 1.045 84 V CA 2.088 64.257 62.300 -0.218 0.000 1.024 84 V CB -0.465 31.298 31.823 -0.100 0.000 0.651 84 V HN 0.398 nan 8.190 nan 0.000 0.449 85 D N 0.117 120.537 120.400 0.033 0.000 2.097 85 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 85 D C 1.917 178.277 176.300 0.101 0.000 0.989 85 D CA 1.513 55.589 54.000 0.126 0.000 0.827 85 D CB -0.397 40.471 40.800 0.113 0.000 0.966 85 D HN 0.404 nan 8.370 nan 0.000 0.456 86 D N 0.094 120.514 120.400 0.034 0.000 2.117 86 D HA -0.088 4.551 4.640 -0.000 0.000 0.197 86 D C 2.163 178.474 176.300 0.017 0.000 0.987 86 D CA 1.335 55.352 54.000 0.028 0.000 0.829 86 D CB -0.634 40.167 40.800 0.000 0.000 0.961 86 D HN 0.278 nan 8.370 nan 0.000 0.460 87 G N -0.365 108.398 108.800 -0.062 0.000 2.402 87 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 87 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 87 G C 1.603 176.487 174.900 -0.027 0.000 1.162 87 G CA 0.081 45.114 45.100 -0.113 0.000 0.777 87 G HN 0.256 nan 8.290 nan 0.000 0.539 88 F N -0.262 119.724 119.950 0.059 0.000 2.146 88 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 88 F C 2.474 178.396 175.800 0.204 0.000 1.096 88 F CA 0.171 58.244 58.000 0.121 0.000 1.275 88 F CB -0.083 39.036 39.000 0.199 0.000 1.008 88 F HN 0.110 nan 8.300 nan 0.000 0.480 89 L N 0.660 122.091 121.223 0.347 0.000 2.012 89 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 89 L C 1.778 178.773 176.870 0.209 0.000 1.073 89 L CA 1.895 56.894 54.840 0.264 0.000 0.748 89 L CB -1.014 41.149 42.059 0.173 0.000 0.891 89 L HN -0.030 nan 8.230 nan 0.000 0.431 90 D N -0.311 120.170 120.400 0.135 0.000 2.104 90 D HA -0.221 4.419 4.640 -0.000 0.000 0.194 90 D C 2.324 178.683 176.300 0.100 0.000 0.994 90 D CA 2.013 56.067 54.000 0.090 0.000 0.830 90 D CB -0.185 40.628 40.800 0.021 0.000 0.959 90 D HN 0.434 nan 8.370 nan 0.000 0.452 91 I N -0.764 119.840 120.570 0.056 0.000 2.252 91 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 91 I C 2.152 178.264 176.117 -0.008 0.000 1.102 91 I CA 0.864 62.135 61.300 -0.047 0.000 1.385 91 I CB -0.142 37.758 38.000 -0.167 0.000 1.064 91 I HN 0.079 nan 8.210 nan 0.000 0.414 92 W N 0.562 121.948 121.300 0.142 0.000 2.436 92 W HA -0.145 4.516 4.660 0.000 0.000 0.284 92 W C 2.695 179.274 176.519 0.101 0.000 1.225 92 W CA 1.032 58.442 57.345 0.108 0.000 1.271 92 W CB -0.569 28.933 29.460 0.070 0.000 1.114 92 W HN -0.020 nan 8.180 nan 0.000 0.559 93 T N -0.416 114.321 114.554 0.306 0.000 2.708 93 T HA -0.323 4.027 4.350 -0.000 0.000 0.266 93 T C 1.347 176.157 174.700 0.183 0.000 1.037 93 T CA 1.660 63.883 62.100 0.206 0.000 1.146 93 T CB -0.863 68.102 68.868 0.162 0.000 0.865 93 T HN 0.236 nan 8.240 nan 0.000 0.435 94 Y N 2.719 123.054 120.300 0.058 0.000 2.128 94 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 94 Y C 2.240 178.153 175.900 0.023 0.000 1.154 94 Y CA 1.435 59.549 58.100 0.023 0.000 1.149 94 Y CB -0.405 38.049 38.460 -0.009 0.000 0.976 94 Y HN 0.099 nan 8.280 nan 0.000 0.505 95 N N 0.486 119.296 118.700 0.183 0.000 2.142 95 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 95 N C 1.977 177.513 175.510 0.043 0.000 1.023 95 N CA 1.496 54.595 53.050 0.082 0.000 0.852 95 N CB -0.788 37.753 38.487 0.091 0.000 0.998 95 N HN 0.540 nan 8.380 nan 0.000 0.424 96 A N 1.359 124.250 122.820 0.118 0.000 1.873 96 A HA -0.110 4.209 4.320 -0.000 0.000 0.215 96 A C 2.083 179.671 177.584 0.007 0.000 1.186 96 A CA 1.297 53.387 52.037 0.088 0.000 0.616 96 A CB -0.457 18.613 19.000 0.117 0.000 0.823 96 A HN 0.326 nan 8.150 nan 0.000 0.442 97 E N -0.768 119.416 120.200 -0.026 0.000 2.072 97 E HA -0.154 4.195 4.350 -0.000 0.000 0.191 97 E C 1.949 178.480 176.600 -0.116 0.000 0.985 97 E CA 1.173 57.537 56.400 -0.060 0.000 0.801 97 E CB -0.215 29.453 29.700 -0.053 0.000 0.750 97 E HN 0.505 nan 8.360 nan 0.000 0.452 98 L N 0.881 121.972 121.223 -0.219 0.000 2.044 98 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 98 L C 2.189 178.978 176.870 -0.136 0.000 1.075 98 L CA 1.075 55.764 54.840 -0.252 0.000 0.747 98 L CB -0.353 41.408 42.059 -0.497 0.000 0.903 98 L HN 0.110 nan 8.230 nan 0.000 0.435 99 L N -1.013 120.154 121.223 -0.093 0.000 2.042 99 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 99 L C 2.369 179.221 176.870 -0.030 0.000 1.076 99 L CA 1.894 56.710 54.840 -0.041 0.000 0.749 99 L CB -0.727 41.331 42.059 -0.002 0.000 0.893 99 L HN 0.139 nan 8.230 nan 0.000 0.432 100 V N -0.435 119.463 119.914 -0.028 0.000 2.287 100 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 100 V C 2.575 178.655 176.094 -0.023 0.000 1.053 100 V CA 2.081 64.370 62.300 -0.018 0.000 1.027 100 V CB -0.593 31.223 31.823 -0.011 0.000 0.646 100 V HN 0.447 nan 8.190 nan 0.000 0.447 101 L N -0.832 120.367 121.223 -0.039 0.000 2.017 101 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 101 L C 2.425 179.278 176.870 -0.029 0.000 1.073 101 L CA 1.568 56.387 54.840 -0.035 0.000 0.745 101 L CB -0.555 41.474 42.059 -0.050 0.000 0.894 101 L HN 0.303 nan 8.230 nan 0.000 0.432 102 L N -0.863 120.338 121.223 -0.037 0.000 2.027 102 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 102 L C 2.757 179.617 176.870 -0.016 0.000 1.074 102 L CA 0.995 55.819 54.840 -0.027 0.000 0.745 102 L CB -0.576 41.464 42.059 -0.032 0.000 0.898 102 L HN 0.246 nan 8.230 nan 0.000 0.433 103 E N 0.241 120.431 120.200 -0.018 0.000 2.110 103 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 103 E C 1.951 178.548 176.600 -0.004 0.000 0.988 103 E CA 0.887 57.278 56.400 -0.015 0.000 0.804 103 E CB -0.430 29.260 29.700 -0.016 0.000 0.745 103 E HN 0.453 nan 8.360 nan 0.000 0.458 104 N N 1.185 119.884 118.700 -0.001 0.000 2.104 104 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 104 N C 1.808 177.327 175.510 0.016 0.000 1.024 104 N CA 1.174 54.230 53.050 0.010 0.000 0.853 104 N CB -0.321 38.168 38.487 0.004 0.000 1.008 104 N HN 0.220 nan 8.380 nan 0.000 0.424 105 E N 1.137 121.342 120.200 0.009 0.000 2.058 105 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 105 E C 1.880 178.502 176.600 0.036 0.000 0.997 105 E CA 1.226 57.637 56.400 0.018 0.000 0.801 105 E CB 0.049 29.754 29.700 0.008 0.000 0.746 105 E HN 0.274 nan 8.360 nan 0.000 0.450 106 R N -0.634 119.882 120.500 0.026 0.000 2.096 106 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 106 R C 2.407 178.737 176.300 0.051 0.000 1.127 106 R CA 1.615 57.736 56.100 0.035 0.000 0.968 106 R CB -0.448 29.850 30.300 -0.004 0.000 0.861 106 R HN 0.211 nan 8.270 nan 0.000 0.440 107 T N 1.787 116.362 114.554 0.035 0.000 2.708 107 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 107 T C 1.912 176.679 174.700 0.111 0.000 1.037 107 T CA 1.032 63.163 62.100 0.052 0.000 1.146 107 T CB -0.121 68.778 68.868 0.052 0.000 0.865 107 T HN 0.132 nan 8.240 nan 0.000 0.435 108 L N 0.932 122.219 121.223 0.107 0.000 2.083 108 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 108 L C 2.446 179.383 176.870 0.113 0.000 1.083 108 L CA 1.148 56.056 54.840 0.113 0.000 0.752 108 L CB -0.678 41.412 42.059 0.053 0.000 0.899 108 L HN 0.181 nan 8.230 nan 0.000 0.433 109 D N -0.114 120.364 120.400 0.130 0.000 2.178 109 D HA -0.208 4.432 4.640 -0.000 0.000 0.201 109 D C 1.890 178.274 176.300 0.139 0.000 0.980 109 D CA 1.145 55.272 54.000 0.213 0.000 0.842 109 D CB -0.152 40.805 40.800 0.261 0.000 0.948 109 D HN 0.232 nan 8.370 nan 0.000 0.472 110 F N 1.680 121.571 119.950 -0.099 0.000 2.113 110 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 110 F C 2.348 177.981 175.800 -0.278 0.000 1.103 110 F CA 1.485 59.341 58.000 -0.240 0.000 1.248 110 F CB -0.372 38.469 39.000 -0.266 0.000 0.999 110 F HN 0.019 nan 8.300 nan 0.000 0.475 111 H N -0.498 118.428 119.070 -0.239 0.000 2.352 111 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 111 H C 1.916 177.046 175.328 -0.330 0.000 1.097 111 H CA 1.750 57.607 56.048 -0.319 0.000 1.311 111 H CB -0.674 28.956 29.762 -0.219 0.000 1.377 111 H HN 0.326 nan 8.280 nan 0.000 0.504 112 D N 0.231 120.578 120.400 -0.088 0.000 2.097 112 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 112 D C 2.458 178.633 176.300 -0.209 0.000 0.989 112 D CA 1.430 55.385 54.000 -0.076 0.000 0.827 112 D CB -0.152 40.711 40.800 0.105 0.000 0.966 112 D HN 0.176 nan 8.370 nan 0.000 0.456 113 S N -0.333 115.085 115.700 -0.470 0.000 2.359 113 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 113 S C 1.820 176.090 174.600 -0.550 0.000 1.035 113 S CA 1.493 59.184 58.200 -0.849 0.000 1.018 113 S CB -0.380 62.096 63.200 -1.206 0.000 0.876 113 S HN 0.236 nan 8.310 nan 0.000 0.448 114 N N 1.075 119.389 118.700 -0.643 0.000 2.104 114 N HA -0.079 4.661 4.740 -0.000 0.000 0.190 114 N C 1.807 176.911 175.510 -0.676 0.000 1.024 114 N CA 1.496 54.101 53.050 -0.742 0.000 0.853 114 N CB -0.954 36.850 38.487 -1.139 0.000 1.008 114 N HN 0.324 nan 8.380 nan 0.000 0.424 115 V N 1.284 120.836 119.914 -0.603 0.000 2.307 115 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 115 V C 2.558 178.566 176.094 -0.144 0.000 1.045 115 V CA 1.468 63.549 62.300 -0.365 0.000 1.024 115 V CB -0.455 31.194 31.823 -0.290 0.000 0.651 115 V HN 0.283 nan 8.190 nan 0.000 0.449 116 R N 0.383 120.824 120.500 -0.099 0.000 2.083 116 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 116 R C 2.194 178.568 176.300 0.124 0.000 1.137 116 R CA 2.100 58.268 56.100 0.114 0.000 0.951 116 R CB -0.292 30.103 30.300 0.158 0.000 0.851 116 R HN 0.528 nan 8.270 nan 0.000 0.434 117 N N 0.639 119.320 118.700 -0.032 0.000 2.244 117 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 117 N C 1.584 177.107 175.510 0.022 0.000 1.016 117 N CA 0.756 53.798 53.050 -0.013 0.000 0.866 117 N CB -0.228 38.203 38.487 -0.092 0.000 0.980 117 N HN 0.191 nan 8.380 nan 0.000 0.430 118 L N -0.026 121.193 121.223 -0.006 0.000 2.072 118 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 118 L C 2.135 179.089 176.870 0.139 0.000 1.079 118 L CA 1.354 56.216 54.840 0.038 0.000 0.752 118 L CB -0.960 41.082 42.059 -0.029 0.000 0.906 118 L HN 0.100 nan 8.230 nan 0.000 0.436 119 Y N 0.773 121.134 120.300 0.101 0.000 2.128 119 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 119 Y C 2.414 178.445 175.900 0.219 0.000 1.154 119 Y CA 2.379 60.614 58.100 0.226 0.000 1.149 119 Y CB -0.155 38.481 38.460 0.293 0.000 0.976 119 Y HN 0.366 nan 8.280 nan 0.000 0.505 120 E N -0.040 120.267 120.200 0.178 0.000 2.150 120 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 120 E C 2.124 178.717 176.600 -0.012 0.000 0.985 120 E CA 1.204 57.645 56.400 0.067 0.000 0.814 120 E CB -0.150 29.630 29.700 0.133 0.000 0.752 120 E HN 0.497 nan 8.360 nan 0.000 0.466 121 K N 1.061 121.467 120.400 0.009 0.000 2.103 121 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 121 K C 1.987 178.556 176.600 -0.052 0.000 1.052 121 K CA 0.892 57.178 56.287 -0.002 0.000 0.945 121 K CB 0.139 32.659 32.500 0.032 0.000 0.722 121 K HN -0.069 nan 8.250 nan 0.000 0.443 122 V N 1.934 121.795 119.914 -0.088 0.000 2.323 122 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 122 V C 2.486 178.294 176.094 -0.478 0.000 1.041 122 V CA 1.976 64.135 62.300 -0.234 0.000 1.025 122 V CB -0.507 31.209 31.823 -0.178 0.000 0.656 122 V HN 0.432 nan 8.190 nan 0.000 0.451 123 K N 0.121 120.236 120.400 -0.475 0.000 2.074 123 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 123 K C 2.387 178.860 176.600 -0.212 0.000 1.048 123 K CA 2.033 58.096 56.287 -0.374 0.000 0.926 123 K CB -0.340 32.080 32.500 -0.134 0.000 0.713 123 K HN 0.416 nan 8.250 nan 0.000 0.444 124 S N -0.038 115.580 115.700 -0.138 0.000 2.453 124 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 124 S C 1.803 176.365 174.600 -0.064 0.000 1.005 124 S CA 0.886 59.041 58.200 -0.075 0.000 0.949 124 S CB -0.041 63.136 63.200 -0.039 0.000 0.774 124 S HN 0.391 nan 8.310 nan 0.000 0.510 125 Q N 0.125 119.874 119.800 -0.085 0.000 2.083 125 Q HA 0.073 4.413 4.340 -0.000 0.000 0.198 125 Q C 2.122 178.158 176.000 0.060 0.000 0.969 125 Q CA 1.275 57.084 55.803 0.009 0.000 0.838 125 Q CB -0.152 28.579 28.738 -0.010 0.000 0.900 125 Q HN 0.530 nan 8.270 nan 0.000 0.436 126 L N 0.211 121.329 121.223 -0.175 0.000 2.179 126 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 126 L C 0.867 177.823 176.870 0.144 0.000 1.096 126 L CA 0.533 55.289 54.840 -0.139 0.000 0.779 126 L CB -0.347 41.415 42.059 -0.495 0.000 0.922 126 L HN 0.181 nan 8.230 nan 0.000 0.443 127 K N 0.221 120.637 120.400 0.026 0.000 1.939 127 K HA -0.302 4.018 4.320 -0.000 0.000 0.165 127 K C 0.681 177.396 176.600 0.192 0.000 1.508 127 K CA 1.749 58.070 56.287 0.057 0.000 0.525 127 K CB -1.047 31.382 32.500 -0.118 0.000 0.615 127 K HN 0.373 nan 8.250 nan 0.000 0.888 128 N N 1.542 120.424 118.700 0.304 0.000 2.313 128 N HA 0.022 4.762 4.740 -0.000 0.000 0.207 128 N C 0.226 176.027 175.510 0.486 0.000 1.141 128 N CA 0.448 53.707 53.050 0.349 0.000 0.830 128 N CB -0.071 38.568 38.487 0.253 0.000 1.008 128 N HN 0.266 nan 8.380 nan 0.000 0.481 129 N N 0.078 119.096 118.700 0.531 0.000 2.398 129 N HA 0.223 4.963 4.740 -0.000 0.000 0.188 129 N C -0.462 175.327 175.510 0.466 0.000 1.122 129 N CA 0.155 53.538 53.050 0.555 0.000 0.866 129 N CB 0.630 39.460 38.487 0.571 0.000 0.970 129 N HN 0.499 nan 8.380 nan 0.000 0.462 130 A N 0.098 123.054 122.820 0.228 0.000 2.594 130 A HA 0.602 4.922 4.320 -0.000 0.000 0.295 130 A C -1.003 176.497 177.584 -0.140 0.000 1.071 130 A CA -0.891 51.025 52.037 -0.202 0.000 0.685 130 A CB 1.500 20.265 19.000 -0.392 0.000 1.285 130 A HN 0.152 nan 8.150 nan 0.000 0.405 131 K N 0.975 121.176 120.400 -0.331 0.000 2.259 131 K HA 0.680 5.000 4.320 -0.000 0.000 0.249 131 K C -0.888 175.691 176.600 -0.036 0.000 0.942 131 K CA -0.548 55.680 56.287 -0.099 0.000 0.816 131 K CB 2.075 34.489 32.500 -0.144 0.000 1.155 131 K HN 0.573 nan 8.250 nan 0.000 0.428 132 E N 2.594 122.790 120.200 -0.008 0.000 2.223 132 E HA 0.134 4.484 4.350 -0.000 0.000 0.282 132 E C 0.164 176.689 176.600 -0.125 0.000 1.046 132 E CA -0.300 56.010 56.400 -0.150 0.000 0.857 132 E CB 0.673 30.321 29.700 -0.087 0.000 1.055 132 E HN 0.667 nan 8.360 nan 0.000 0.409 133 I N -0.136 120.338 120.570 -0.159 0.000 3.947 133 I HA 0.432 4.602 4.170 -0.000 0.000 0.327 133 I C 0.538 176.611 176.117 -0.075 0.000 1.519 133 I CA -0.495 60.752 61.300 -0.089 0.000 1.122 133 I CB 0.347 38.306 38.000 -0.068 0.000 1.146 133 I HN 0.575 nan 8.210 nan 0.000 0.442 134 G N 2.091 110.831 108.800 -0.100 0.000 2.699 134 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.686 134 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.686 134 G C 0.041 174.916 174.900 -0.042 0.000 1.301 134 G CA -0.174 44.885 45.100 -0.068 0.000 0.816 134 G HN 0.603 nan 8.290 nan 0.000 0.595 135 N N -0.881 117.815 118.700 -0.008 0.000 2.725 135 N HA 0.078 4.818 4.740 -0.000 0.000 0.249 135 N C 1.792 177.310 175.510 0.012 0.000 1.103 135 N CA 3.239 56.292 53.050 0.005 0.000 0.707 135 N CB -1.035 37.457 38.487 0.008 0.000 1.043 135 N HN 2.715 nan 8.380 nan 0.000 0.553 136 G N -2.732 106.075 108.800 0.011 0.000 2.143 136 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.249 136 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.249 136 G C 0.334 175.324 174.900 0.149 0.000 0.981 136 G CA 0.314 45.465 45.100 0.085 0.000 0.665 136 G HN 0.657 nan 8.290 nan 0.000 0.528 137 C N -0.287 118.995 119.300 -0.030 0.000 2.454 137 C HA 0.873 5.333 4.460 -0.000 0.000 0.336 137 C C -0.076 174.691 174.990 -0.371 0.000 1.189 137 C CA -0.872 58.119 59.018 -0.045 0.000 1.877 137 C CB 0.793 28.562 27.740 0.047 0.000 2.348 137 C HN 0.300 nan 8.230 nan 0.000 0.508 138 F N 0.939 120.858 119.950 -0.051 0.000 2.520 138 F HA 0.453 4.980 4.527 -0.000 0.000 0.322 138 F C 0.178 175.773 175.800 -0.341 0.000 1.103 138 F CA -0.522 57.332 58.000 -0.243 0.000 0.926 138 F CB 1.144 39.888 39.000 -0.427 0.000 1.154 138 F HN 0.548 nan 8.300 nan 0.000 0.453 139 E N 3.374 123.464 120.200 -0.184 0.000 2.109 139 E HA 0.365 4.715 4.350 -0.000 0.000 0.278 139 E C -1.172 175.186 176.600 -0.404 0.000 0.954 139 E CA -0.614 55.650 56.400 -0.226 0.000 0.779 139 E CB 0.769 30.369 29.700 -0.167 0.000 1.093 139 E HN 0.413 nan 8.360 nan 0.000 0.401 140 F N 2.765 122.567 119.950 -0.248 0.000 2.518 140 F HA 0.034 4.561 4.527 -0.000 0.000 0.359 140 F C 0.721 176.335 175.800 -0.310 0.000 1.118 140 F CA 0.156 57.944 58.000 -0.353 0.000 1.287 140 F CB 0.415 39.071 39.000 -0.573 0.000 1.132 140 F HN 0.613 nan 8.300 nan 0.000 0.587 141 Y N 0.355 120.747 120.300 0.153 0.000 2.470 141 Y HA 0.084 4.634 4.550 -0.000 0.000 0.302 141 Y C 0.111 176.141 175.900 0.218 0.000 1.194 141 Y CA -0.336 57.865 58.100 0.168 0.000 1.271 141 Y CB -0.639 37.932 38.460 0.185 0.000 1.092 141 Y HN 0.601 nan 8.280 nan 0.000 0.513 142 H N -3.203 116.017 119.070 0.250 0.000 2.990 142 H HA 0.354 4.910 4.556 -0.000 0.000 0.336 142 H C -1.188 174.160 175.328 0.034 0.000 1.306 142 H CA -1.819 54.316 56.048 0.146 0.000 1.118 142 H CB 0.727 30.584 29.762 0.158 0.000 1.856 142 H HN -0.173 nan 8.280 nan 0.000 0.538 143 K N 0.871 121.347 120.400 0.127 0.000 2.416 143 K HA 0.313 4.633 4.320 -0.000 0.000 0.283 143 K C -1.151 175.385 176.600 -0.106 0.000 1.037 143 K CA -0.267 56.018 56.287 -0.004 0.000 0.995 143 K CB 0.296 32.832 32.500 0.060 0.000 0.938 143 K HN 0.633 nan 8.250 nan 0.000 0.475 144 c N 6.969 125.350 118.600 -0.364 0.000 2.437 144 c HA 0.296 4.866 4.570 -0.000 0.000 0.307 144 c C -0.564 173.319 174.090 -0.344 0.000 1.093 144 c CA -0.885 55.104 56.329 -0.566 0.000 1.463 144 c CB -0.886 40.795 42.510 -1.380 0.000 1.926 144 c HN 1.034 nan 8.230 nan 0.000 0.420 145 D N 2.655 122.939 120.400 -0.193 0.000 2.447 145 D HA 0.176 4.816 4.640 -0.000 0.000 0.265 145 D C 0.836 177.041 176.300 -0.158 0.000 1.250 145 D CA -0.214 53.709 54.000 -0.127 0.000 1.046 145 D CB 0.551 41.316 40.800 -0.058 0.000 1.095 145 D HN 0.365 nan 8.370 nan 0.000 0.555 146 D N -0.611 119.712 120.400 -0.129 0.000 2.144 146 D HA -0.107 4.532 4.640 -0.000 0.000 0.199 146 D C 1.909 178.120 176.300 -0.149 0.000 0.984 146 D CA 1.955 55.849 54.000 -0.175 0.000 0.834 146 D CB -0.556 40.167 40.800 -0.128 0.000 0.955 146 D HN 0.543 nan 8.370 nan 0.000 0.465 147 A N 0.413 123.179 122.820 -0.089 0.000 1.933 147 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 147 A C 2.503 180.058 177.584 -0.048 0.000 1.175 147 A CA 1.560 53.565 52.037 -0.054 0.000 0.628 147 A CB -1.063 17.926 19.000 -0.019 0.000 0.814 147 A HN 0.443 nan 8.150 nan 0.000 0.444 148 c N -0.706 117.853 118.600 -0.068 0.000 2.453 148 c HA -0.068 4.502 4.570 -0.000 0.000 0.277 148 c C 2.710 176.719 174.090 -0.135 0.000 1.262 148 c CA 1.494 57.778 56.329 -0.075 0.000 1.718 148 c CB -1.064 41.327 42.510 -0.198 0.000 2.031 148 c HN 0.578 nan 8.230 nan 0.000 0.480 149 M N 0.846 120.303 119.600 -0.238 0.000 2.108 149 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 149 M C 2.007 178.178 176.300 -0.215 0.000 1.066 149 M CA 2.028 57.171 55.300 -0.262 0.000 1.107 149 M CB -1.699 30.657 32.600 -0.407 0.000 1.356 149 M HN 0.538 nan 8.290 nan 0.000 0.406 150 E N 0.785 120.877 120.200 -0.179 0.000 2.150 150 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 150 E C 1.978 178.527 176.600 -0.084 0.000 0.985 150 E CA 1.851 58.168 56.400 -0.139 0.000 0.814 150 E CB -0.152 29.489 29.700 -0.098 0.000 0.752 150 E HN 0.523 nan 8.360 nan 0.000 0.466 151 S N -0.857 114.828 115.700 -0.025 0.000 2.382 151 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 151 S C 2.081 176.721 174.600 0.067 0.000 1.027 151 S CA 1.217 59.446 58.200 0.049 0.000 0.991 151 S CB -0.646 62.623 63.200 0.116 0.000 0.823 151 S HN 0.127 nan 8.310 nan 0.000 0.469 152 V N 2.552 122.481 119.914 0.025 0.000 2.295 152 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 152 V C 2.936 178.936 176.094 -0.156 0.000 1.049 152 V CA 2.148 64.419 62.300 -0.048 0.000 1.024 152 V CB -0.843 30.918 31.823 -0.103 0.000 0.648 152 V HN 0.482 nan 8.190 nan 0.000 0.447 153 R N 1.511 121.815 120.500 -0.327 0.000 2.152 153 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 153 R C 1.703 177.932 176.300 -0.119 0.000 1.117 153 R CA 1.626 57.422 56.100 -0.507 0.000 0.981 153 R CB -0.393 29.564 30.300 -0.572 0.000 0.870 153 R HN 0.792 nan 8.270 nan 0.000 0.451 154 N N -0.948 117.723 118.700 -0.050 0.000 2.230 154 N HA 0.060 4.800 4.740 -0.000 0.000 0.202 154 N C 0.680 176.218 175.510 0.046 0.000 1.119 154 N CA 0.622 53.684 53.050 0.021 0.000 0.851 154 N CB 0.972 39.468 38.487 0.017 0.000 0.990 154 N HN 0.177 nan 8.380 nan 0.000 0.497 155 G N -0.307 108.525 108.800 0.052 0.000 2.137 155 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.237 155 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.237 155 G C 0.388 175.337 174.900 0.082 0.000 1.002 155 G CA 0.631 45.773 45.100 0.071 0.000 0.702 155 G HN 0.779 nan 8.290 nan 0.000 0.515 156 T N -3.071 111.539 114.554 0.093 0.000 3.288 156 T HA 0.443 4.793 4.350 -0.000 0.000 0.293 156 T C 0.475 175.256 174.700 0.134 0.000 1.008 156 T CA -0.115 62.038 62.100 0.089 0.000 0.929 156 T CB 0.198 69.098 68.868 0.052 0.000 1.152 156 T HN 0.892 nan 8.240 nan 0.000 0.517 157 Y N 2.596 122.928 120.300 0.052 0.000 2.805 157 Y HA 0.252 4.802 4.550 -0.000 0.000 0.337 157 Y C 0.174 176.153 175.900 0.132 0.000 1.252 157 Y CA -0.142 58.016 58.100 0.098 0.000 1.515 157 Y CB 0.495 39.017 38.460 0.103 0.000 1.305 157 Y HN 0.167 nan 8.280 nan 0.000 0.600 158 D N 5.914 126.024 120.400 -0.482 0.000 2.499 158 D HA -0.026 4.614 4.640 -0.000 0.000 0.225 158 D C 0.496 176.469 176.300 -0.546 0.000 1.124 158 D CA -0.161 53.615 54.000 -0.374 0.000 0.938 158 D CB -0.228 40.412 40.800 -0.266 0.000 1.014 158 D HN 0.779 nan 8.370 nan 0.000 0.517 159 Y N 4.712 124.766 120.300 -0.411 0.000 2.081 159 Y HA -0.143 4.407 4.550 -0.000 0.000 0.280 159 Y C -1.110 174.725 175.900 -0.109 0.000 1.163 159 Y CA 1.781 59.797 58.100 -0.140 0.000 1.135 159 Y CB -0.863 37.656 38.460 0.097 0.000 0.970 159 Y HN 0.317 nan 8.280 nan 0.000 0.498 160 P HA -0.184 nan 4.420 nan 0.000 0.218 160 P C 1.162 178.285 177.300 -0.295 0.000 1.149 160 P CA 2.229 65.242 63.100 -0.145 0.000 0.817 160 P CB -0.163 31.519 31.700 -0.030 0.000 0.785 161 K N -1.173 118.990 120.400 -0.395 0.000 2.152 161 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 161 K C 0.754 176.924 176.600 -0.715 0.000 1.048 161 K CA 1.469 57.396 56.287 -0.600 0.000 0.933 161 K CB -0.244 31.742 32.500 -0.857 0.000 0.721 161 K HN 0.174 nan 8.250 nan 0.000 0.447 162 Y N -0.567 119.468 120.300 -0.441 0.000 2.557 162 Y HA 0.140 4.689 4.550 -0.000 0.000 0.247 162 Y C 1.934 177.595 175.900 -0.399 0.000 1.164 162 Y CA 0.010 57.804 58.100 -0.510 0.000 1.218 162 Y CB 0.644 38.497 38.460 -1.013 0.000 1.210 162 Y HN 0.133 nan 8.280 nan 0.000 0.529 163 S N -0.690 114.810 115.700 -0.333 0.000 2.387 163 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 163 S C 1.716 176.228 174.600 -0.147 0.000 1.026 163 S CA 1.031 59.011 58.200 -0.367 0.000 0.972 163 S CB -0.029 62.869 63.200 -0.505 0.000 0.814 163 S HN 0.251 nan 8.310 nan 0.000 0.477 164 E N 1.634 121.765 120.200 -0.114 0.000 2.028 164 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 164 E C 2.166 178.756 176.600 -0.016 0.000 0.988 164 E CA 1.317 57.684 56.400 -0.055 0.000 0.799 164 E CB -0.489 29.177 29.700 -0.056 0.000 0.755 164 E HN 0.831 nan 8.360 nan 0.000 0.447 165 E N 0.511 120.711 120.200 -0.001 0.000 2.077 165 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 165 E C 2.039 178.708 176.600 0.114 0.000 0.989 165 E CA 1.326 57.765 56.400 0.064 0.000 0.800 165 E CB 0.091 29.852 29.700 0.102 0.000 0.746 165 E HN -0.008 nan 8.360 nan 0.000 0.452 166 S N 0.850 116.633 115.700 0.139 0.000 2.359 166 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 166 S C 1.845 176.474 174.600 0.049 0.000 1.035 166 S CA 1.495 59.821 58.200 0.211 0.000 1.018 166 S CB -0.281 63.077 63.200 0.263 0.000 0.876 166 S HN 0.282 nan 8.310 nan 0.000 0.448 167 K N 1.011 121.415 120.400 0.005 0.000 2.057 167 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 167 K C 2.051 178.624 176.600 -0.044 0.000 1.049 167 K CA 1.105 57.369 56.287 -0.037 0.000 0.931 167 K CB -0.289 32.203 32.500 -0.015 0.000 0.714 167 K HN 0.291 nan 8.250 nan 0.000 0.440 168 L N 1.158 122.375 121.223 -0.010 0.000 2.083 168 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 168 L C 2.266 179.133 176.870 -0.004 0.000 1.083 168 L CA 1.061 55.899 54.840 -0.003 0.000 0.752 168 L CB -0.505 41.562 42.059 0.014 0.000 0.899 168 L HN 0.256 nan 8.230 nan 0.000 0.433 169 N N -0.056 118.652 118.700 0.014 0.000 2.109 169 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 169 N C 1.921 177.389 175.510 -0.070 0.000 1.034 169 N CA 1.031 54.102 53.050 0.035 0.000 0.846 169 N CB -0.253 38.326 38.487 0.154 0.000 1.010 169 N HN 0.229 nan 8.380 nan 0.000 0.425 170 R N 1.312 121.633 120.500 -0.298 0.000 2.105 170 R HA -0.078 4.262 4.340 -0.000 0.000 0.239 170 R C 1.092 177.266 176.300 -0.210 0.000 1.135 170 R CA 1.195 56.977 56.100 -0.530 0.000 0.967 170 R CB 0.129 29.948 30.300 -0.801 0.000 0.861 170 R HN 0.292 nan 8.270 nan 0.000 0.442 171 E N -0.354 119.774 120.200 -0.121 0.000 2.478 171 E HA -0.128 4.221 4.350 -0.000 0.000 0.194 171 E C 1.381 177.962 176.600 -0.031 0.000 1.045 171 E CA 0.253 56.616 56.400 -0.061 0.000 0.868 171 E CB 0.281 29.957 29.700 -0.041 0.000 0.885 171 E HN 0.499 nan 8.360 nan 0.000 0.505 172 E N 1.266 121.452 120.200 -0.023 0.000 2.072 172 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 172 E C 1.405 178.010 176.600 0.008 0.000 0.985 172 E CA 0.726 57.127 56.400 0.002 0.000 0.801 172 E CB 0.116 29.826 29.700 0.017 0.000 0.750 172 E HN 0.143 nan 8.360 nan 0.000 0.452 173 I N 0.000 120.575 120.570 0.009 0.000 2.984 173 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 173 I CA 0.000 61.312 61.300 0.020 0.000 1.566 173 I CB 0.000 38.025 38.000 0.041 0.000 1.214 173 I HN 0.000 nan 8.210 nan 0.000 0.494