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 1a7u_1_B DATA FIRST_RESID 1 DATA SEQUENCE PFITVGQENS TSIDLYYEDH GAGQPVVLIH GFPLSGHSWE RQSAALLDAG DATA SEQUENCE YRVITYDRRG FGQSSQPTTG YDYDTFAADL NTVLETLDLQ DAVLVGFSMG DATA SEQUENCE TGEVARYVSS YGTARIAKVA FLASLEPFLL KTDDNPDGAA PKEFFDGIVA DATA SEQUENCE AVKADRYAFY TGFFNDFYNL DENLGTRISE EAVRNSWNTA ASGGFFAAAA DATA SEQUENCE APTTWYTDFR ADIPRIDVPA LILHGTGDRT LPIENTARVF HKALPSAEYV DATA SEQUENCE EVEGAPHGLL WTHAEEVNTA LLAFLAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.837 177.300 -0.771 0.000 1.155 1 P CA 0.000 62.714 63.100 -0.644 0.000 0.800 1 P CB 0.000 31.181 31.700 -0.866 0.000 0.726 2 F N 0.097 120.115 119.950 0.114 0.000 2.588 2 F HA 0.651 5.178 4.527 -0.000 0.000 0.310 2 F C -0.305 175.617 175.800 0.203 0.000 1.082 2 F CA -0.602 57.523 58.000 0.208 0.000 0.929 2 F CB 1.833 40.920 39.000 0.144 0.000 1.254 2 F HN 0.043 nan 8.300 nan 0.000 0.455 3 I N 1.551 122.296 120.570 0.293 0.000 2.418 3 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 3 I C -0.616 175.555 176.117 0.089 0.000 1.008 3 I CA -0.523 60.820 61.300 0.071 0.000 1.104 3 I CB 2.160 40.049 38.000 -0.185 0.000 1.264 3 I HN 0.506 nan 8.210 nan 0.000 0.438 4 T N 5.717 120.307 114.554 0.059 0.000 2.779 4 T HA 0.148 4.498 4.350 -0.000 0.000 0.296 4 T C 0.989 175.694 174.700 0.008 0.000 0.938 4 T CA -0.355 61.770 62.100 0.041 0.000 1.119 4 T CB 0.982 69.866 68.868 0.027 0.000 0.891 4 T HN 0.556 nan 8.240 nan 0.000 0.526 5 V N 0.492 120.414 119.914 0.014 0.000 3.477 5 V HA 0.720 4.840 4.120 -0.000 0.000 0.297 5 V C 0.726 176.820 176.094 0.001 0.000 1.433 5 V CA 0.485 62.783 62.300 -0.003 0.000 1.052 5 V CB -0.316 31.508 31.823 0.002 0.000 0.895 5 V HN 1.013 nan 8.190 nan 0.000 0.438 6 G N 0.055 108.856 108.800 0.002 0.000 2.325 6 G HA2 0.485 4.445 3.960 -0.000 0.000 0.295 6 G HA3 0.485 4.445 3.960 -0.000 0.000 0.295 6 G C -2.059 172.836 174.900 -0.009 0.000 1.274 6 G CA -0.178 44.919 45.100 -0.006 0.000 0.857 6 G HN 0.426 nan 8.290 nan 0.000 0.499 7 Q N -0.400 119.390 119.800 -0.017 0.000 2.389 7 Q HA 0.658 4.998 4.340 -0.000 0.000 0.277 7 Q C -1.384 174.599 176.000 -0.028 0.000 1.082 7 Q CA -0.614 55.178 55.803 -0.019 0.000 0.810 7 Q CB 2.225 30.953 28.738 -0.016 0.000 1.374 7 Q HN 0.589 nan 8.270 nan 0.000 0.422 8 E N 3.634 123.817 120.200 -0.030 0.000 2.279 8 E HA 0.334 4.684 4.350 -0.000 0.000 0.252 8 E C -0.507 176.074 176.600 -0.032 0.000 0.894 8 E CA -0.394 55.982 56.400 -0.039 0.000 0.785 8 E CB 0.403 30.075 29.700 -0.047 0.000 1.237 8 E HN 0.813 nan 8.360 nan 0.000 0.418 9 N N 1.385 120.067 118.700 -0.030 0.000 1.241 9 N HA -0.333 4.406 4.740 -0.000 0.000 0.135 9 N C 0.900 176.399 175.510 -0.018 0.000 0.723 9 N CA 2.404 55.440 53.050 -0.023 0.000 0.950 9 N CB -1.463 37.011 38.487 -0.022 0.000 1.215 9 N HN 0.580 nan 8.380 nan 0.000 0.520 10 S N -0.635 115.056 115.700 -0.015 0.000 2.603 10 S HA 0.181 4.651 4.470 -0.000 0.000 0.220 10 S C 0.773 175.364 174.600 -0.015 0.000 0.967 10 S CA 0.988 59.180 58.200 -0.013 0.000 0.920 10 S CB -0.523 62.671 63.200 -0.010 0.000 0.773 10 S HN 0.886 nan 8.310 nan 0.000 0.529 11 T N 0.079 114.622 114.554 -0.018 0.000 2.942 11 T HA 0.689 5.039 4.350 -0.000 0.000 0.289 11 T C -0.101 174.587 174.700 -0.021 0.000 1.044 11 T CA -0.400 61.688 62.100 -0.021 0.000 1.023 11 T CB 1.685 70.540 68.868 -0.021 0.000 1.123 11 T HN 0.289 nan 8.240 nan 0.000 0.512 12 S N 0.640 116.325 115.700 -0.025 0.000 2.672 12 S HA 0.654 5.124 4.470 -0.000 0.000 0.276 12 S C -0.232 174.359 174.600 -0.014 0.000 1.207 12 S CA -1.040 57.149 58.200 -0.019 0.000 1.002 12 S CB 0.167 63.356 63.200 -0.019 0.000 0.998 12 S HN 0.716 nan 8.310 nan 0.000 0.542 13 I N 2.106 122.676 120.570 -0.000 0.000 2.307 13 I HA 0.360 4.529 4.170 -0.000 0.000 0.289 13 I C -0.871 175.277 176.117 0.052 0.000 1.021 13 I CA -0.487 60.826 61.300 0.022 0.000 1.224 13 I CB 0.968 38.977 38.000 0.015 0.000 1.376 13 I HN 0.563 nan 8.210 nan 0.000 0.470 14 D N 7.570 128.018 120.400 0.081 0.000 2.362 14 D HA 0.546 5.186 4.640 -0.000 0.000 0.247 14 D C -0.433 176.058 176.300 0.319 0.000 1.050 14 D CA -0.291 53.806 54.000 0.161 0.000 0.839 14 D CB 2.607 43.447 40.800 0.067 0.000 1.283 14 D HN 0.254 nan 8.370 nan 0.000 0.477 15 L N 1.779 123.212 121.223 0.349 0.000 2.317 15 L HA 0.354 4.694 4.340 -0.000 0.000 0.281 15 L C -0.301 176.850 176.870 0.468 0.000 1.024 15 L CA -1.175 53.905 54.840 0.401 0.000 0.810 15 L CB 1.070 43.295 42.059 0.277 0.000 1.240 15 L HN 0.355 nan 8.230 nan 0.000 0.427 16 Y N 3.944 124.405 120.300 0.269 0.000 2.359 16 Y HA 0.336 4.886 4.550 -0.000 0.000 0.330 16 Y C -0.573 175.384 175.900 0.094 0.000 1.143 16 Y CA -0.238 57.778 58.100 -0.140 0.000 1.318 16 Y CB 0.465 38.838 38.460 -0.145 0.000 1.234 16 Y HN 0.430 nan 8.280 nan 0.000 0.522 17 Y N 1.970 121.733 120.300 -0.894 0.000 2.655 17 Y HA 0.756 5.306 4.550 -0.000 0.000 0.336 17 Y C -1.660 173.806 175.900 -0.724 0.000 1.154 17 Y CA -1.571 56.225 58.100 -0.507 0.000 1.055 17 Y CB 1.297 39.624 38.460 -0.223 0.000 1.295 17 Y HN 0.603 nan 8.280 nan 0.000 0.465 18 E N 0.429 120.349 120.200 -0.468 0.000 2.369 18 E HA 0.387 4.737 4.350 -0.000 0.000 0.270 18 E C -2.059 174.267 176.600 -0.457 0.000 0.909 18 E CA -1.094 54.932 56.400 -0.624 0.000 0.775 18 E CB 2.475 31.971 29.700 -0.339 0.000 1.270 18 E HN 0.611 nan 8.360 nan 0.000 0.445 19 D N 1.087 121.082 120.400 -0.675 0.000 2.478 19 D HA 0.204 4.844 4.640 -0.000 0.000 0.240 19 D C -1.623 174.441 176.300 -0.394 0.000 1.364 19 D CA -0.365 53.437 54.000 -0.330 0.000 0.987 19 D CB 0.452 41.196 40.800 -0.093 0.000 1.328 19 D HN 0.389 nan 8.370 nan 0.000 0.584 20 H N 1.569 120.643 119.070 0.008 0.000 2.690 20 H HA 0.706 5.262 4.556 -0.000 0.000 0.368 20 H C 0.933 176.270 175.328 0.015 0.000 1.150 20 H CA 0.182 56.234 56.048 0.006 0.000 1.174 20 H CB 1.944 31.715 29.762 0.014 0.000 1.684 20 H HN 0.729 nan 8.280 nan 0.000 0.538 21 G N 0.393 109.281 108.800 0.148 0.000 2.660 21 G HA2 0.286 4.246 3.960 -0.000 0.000 0.247 21 G HA3 0.286 4.246 3.960 -0.000 0.000 0.247 21 G C -1.202 173.728 174.900 0.050 0.000 1.328 21 G CA -0.229 44.922 45.100 0.085 0.000 0.884 21 G HN 0.945 nan 8.290 nan 0.000 0.531 22 A N -1.046 121.790 122.820 0.026 0.000 2.549 22 A HA 1.291 5.611 4.320 -0.000 0.000 0.297 22 A C 0.780 178.352 177.584 -0.021 0.000 1.061 22 A CA 1.188 53.227 52.037 0.004 0.000 0.690 22 A CB 1.288 20.283 19.000 -0.008 0.000 1.287 22 A HN 3.162 nan 8.150 nan 0.000 0.402 23 G N -0.228 108.556 108.800 -0.027 0.000 2.316 23 G HA2 0.318 4.278 3.960 -0.000 0.000 0.349 23 G HA3 0.318 4.278 3.960 -0.000 0.000 0.349 23 G C -0.474 174.419 174.900 -0.012 0.000 1.274 23 G CA -0.192 44.867 45.100 -0.068 0.000 1.018 23 G HN 1.153 nan 8.290 nan 0.000 0.486 24 Q N 1.079 120.878 119.800 -0.002 0.000 2.330 24 Q HA 0.396 4.736 4.340 -0.000 0.000 0.279 24 Q C -1.970 174.111 176.000 0.135 0.000 1.024 24 Q CA -1.028 54.825 55.803 0.085 0.000 0.900 24 Q CB 0.766 29.595 28.738 0.152 0.000 1.221 24 Q HN 0.351 nan 8.270 nan 0.000 0.396 25 P HA 0.082 nan 4.420 nan 0.000 0.281 25 P C -1.265 176.042 177.300 0.011 0.000 1.252 25 P CA -0.096 63.026 63.100 0.038 0.000 0.778 25 P CB 0.995 32.697 31.700 0.003 0.000 0.895 26 V N 4.758 124.661 119.914 -0.017 0.000 2.444 26 V HA 0.247 4.367 4.120 -0.000 0.000 0.294 26 V C 0.150 176.168 176.094 -0.126 0.000 1.022 26 V CA -0.766 61.475 62.300 -0.098 0.000 0.850 26 V CB 2.185 33.910 31.823 -0.164 0.000 0.992 26 V HN 0.241 nan 8.190 nan 0.000 0.426 27 V N 6.661 126.490 119.914 -0.141 0.000 2.370 27 V HA 0.476 4.596 4.120 -0.000 0.000 0.279 27 V C -0.136 175.813 176.094 -0.241 0.000 1.029 27 V CA -0.418 61.802 62.300 -0.133 0.000 0.870 27 V CB 1.508 33.280 31.823 -0.086 0.000 0.984 27 V HN 0.628 nan 8.190 nan 0.000 0.451 28 L N 6.364 127.364 121.223 -0.372 0.000 2.307 28 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 28 L C -0.612 176.042 176.870 -0.359 0.000 1.023 28 L CA -0.403 53.956 54.840 -0.802 0.000 0.810 28 L CB 1.720 42.799 42.059 -1.634 0.000 1.231 28 L HN 0.490 nan 8.230 nan 0.000 0.423 29 I N 2.374 122.950 120.570 0.010 0.000 2.420 29 I HA 0.222 4.391 4.170 -0.000 0.000 0.282 29 I C 0.001 176.386 176.117 0.447 0.000 1.019 29 I CA -0.746 60.624 61.300 0.117 0.000 1.130 29 I CB 1.202 39.222 38.000 0.033 0.000 1.262 29 I HN 0.668 nan 8.210 nan 0.000 0.454 30 H N 4.307 123.632 119.070 0.424 0.000 2.639 30 H HA 0.711 5.267 4.556 -0.000 0.000 0.373 30 H C 0.371 175.804 175.328 0.174 0.000 1.372 30 H CA -0.394 55.836 56.048 0.304 0.000 1.448 30 H CB 0.588 30.419 29.762 0.115 0.000 1.544 30 H HN 0.535 nan 8.280 nan 0.000 0.615 31 G N -0.765 108.279 108.800 0.406 0.000 2.705 31 G HA2 0.350 4.310 3.960 -0.000 0.000 0.299 31 G HA3 0.350 4.310 3.960 -0.000 0.000 0.299 31 G C -1.376 173.689 174.900 0.276 0.000 1.315 31 G CA -0.982 44.284 45.100 0.276 0.000 1.045 31 G HN 0.639 nan 8.290 nan 0.000 0.517 32 F N 1.083 121.060 119.950 0.045 0.000 2.389 32 F HA 0.549 5.075 4.527 -0.000 0.000 0.337 32 F C -1.648 174.186 175.800 0.057 0.000 1.112 32 F CA -2.256 55.723 58.000 -0.035 0.000 1.192 32 F CB 2.120 41.227 39.000 0.179 0.000 1.185 32 F HN 0.148 nan 8.300 nan 0.000 0.552 33 P HA 0.229 nan 4.420 nan 0.000 0.239 33 P C -0.521 176.604 177.300 -0.291 0.000 1.880 33 P CA 0.239 62.807 63.100 -0.888 0.000 1.088 33 P CB 0.252 31.138 31.700 -1.357 0.000 1.721 34 L N -0.413 120.721 121.223 -0.148 0.000 2.812 34 L HA 0.631 4.971 4.340 -0.000 0.000 0.172 34 L C 1.089 177.726 176.870 -0.389 0.000 1.892 34 L CA -0.480 54.270 54.840 -0.150 0.000 2.525 34 L CB -0.037 41.983 42.059 -0.066 0.000 2.930 34 L HN 0.093 nan 8.230 nan 0.000 0.625 35 S N -2.298 113.054 115.700 -0.579 0.000 2.727 35 S HA 0.338 4.808 4.470 -0.000 0.000 0.278 35 S C 0.353 174.662 174.600 -0.485 0.000 1.186 35 S CA -0.165 57.513 58.200 -0.870 0.000 0.836 35 S CB 0.808 63.780 63.200 -0.380 0.000 1.186 35 S HN 0.642 nan 8.310 nan 0.000 0.499 36 G N -0.418 108.266 108.800 -0.193 0.000 2.470 36 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.220 36 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.220 36 G C 0.944 176.033 174.900 0.316 0.000 1.121 36 G CA 0.841 46.076 45.100 0.225 0.000 0.766 36 G HN 0.893 nan 8.290 nan 0.000 0.553 37 H N 0.467 119.617 119.070 0.133 0.000 2.521 37 H HA -0.047 4.509 4.556 -0.000 0.000 0.286 37 H C 2.768 178.162 175.328 0.110 0.000 1.034 37 H CA 0.675 56.801 56.048 0.130 0.000 1.278 37 H CB 0.310 30.107 29.762 0.058 0.000 1.386 37 H HN 0.535 nan 8.280 nan 0.000 0.567 38 S N 0.011 115.790 115.700 0.130 0.000 2.500 38 S HA -0.186 4.284 4.470 -0.000 0.000 0.239 38 S C 1.138 175.739 174.600 0.001 0.000 0.989 38 S CA 0.580 58.786 58.200 0.008 0.000 0.951 38 S CB -0.462 62.652 63.200 -0.143 0.000 0.759 38 S HN 0.482 nan 8.310 nan 0.000 0.523 39 W N 2.891 124.259 121.300 0.112 0.000 3.405 39 W HA 0.262 4.922 4.660 -0.000 0.000 0.300 39 W C 1.931 178.507 176.519 0.096 0.000 1.286 39 W CA -0.228 57.166 57.345 0.080 0.000 1.762 39 W CB -0.146 29.360 29.460 0.078 0.000 1.087 39 W HN 0.581 nan 8.180 nan 0.000 0.703 40 E N 0.593 120.981 120.200 0.314 0.000 2.160 40 E HA -0.240 4.109 4.350 -0.000 0.000 0.195 40 E C 1.693 178.377 176.600 0.139 0.000 0.991 40 E CA 1.104 57.638 56.400 0.223 0.000 0.810 40 E CB -0.405 29.415 29.700 0.200 0.000 0.742 40 E HN 0.380 nan 8.360 nan 0.000 0.466 41 R N 0.188 120.744 120.500 0.094 0.000 2.148 41 R HA -0.047 4.293 4.340 -0.000 0.000 0.223 41 R C 2.193 178.506 176.300 0.022 0.000 1.088 41 R CA 1.342 57.416 56.100 -0.044 0.000 0.985 41 R CB -0.035 30.125 30.300 -0.233 0.000 0.880 41 R HN 0.172 nan 8.270 nan 0.000 0.451 42 Q N -0.111 119.763 119.800 0.124 0.000 2.096 42 Q HA 0.030 4.370 4.340 -0.000 0.000 0.197 42 Q C 2.095 178.153 176.000 0.097 0.000 0.964 42 Q CA 1.378 57.263 55.803 0.136 0.000 0.838 42 Q CB 0.081 28.999 28.738 0.299 0.000 0.906 42 Q HN 0.105 nan 8.270 nan 0.000 0.444 43 S N 0.644 116.427 115.700 0.137 0.000 2.370 43 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 43 S C 1.986 176.624 174.600 0.063 0.000 1.033 43 S CA 1.073 59.332 58.200 0.098 0.000 1.011 43 S CB -0.495 62.791 63.200 0.144 0.000 0.852 43 S HN 0.527 nan 8.310 nan 0.000 0.457 44 A N 1.597 124.446 122.820 0.047 0.000 1.877 44 A HA 0.068 4.387 4.320 -0.000 0.000 0.216 44 A C 2.368 179.964 177.584 0.020 0.000 1.186 44 A CA 1.795 53.842 52.037 0.016 0.000 0.620 44 A CB -1.123 17.873 19.000 -0.007 0.000 0.822 44 A HN 0.530 nan 8.150 nan 0.000 0.443 45 A N -0.557 122.276 122.820 0.021 0.000 1.930 45 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 45 A C 2.161 179.780 177.584 0.059 0.000 1.175 45 A CA 1.403 53.456 52.037 0.026 0.000 0.627 45 A CB -0.527 18.481 19.000 0.013 0.000 0.815 45 A HN 0.466 nan 8.150 nan 0.000 0.443 46 L N -0.691 120.569 121.223 0.061 0.000 2.056 46 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 46 L C 2.507 179.486 176.870 0.182 0.000 1.078 46 L CA 0.881 55.792 54.840 0.117 0.000 0.749 46 L CB -0.476 41.599 42.059 0.027 0.000 0.901 46 L HN 0.363 nan 8.230 nan 0.000 0.433 47 L N -0.498 120.787 121.223 0.105 0.000 2.046 47 L HA -0.241 4.098 4.340 -0.000 0.000 0.208 47 L C 2.095 178.999 176.870 0.056 0.000 1.077 47 L CA 1.077 55.964 54.840 0.078 0.000 0.747 47 L CB -0.629 41.454 42.059 0.039 0.000 0.896 47 L HN 0.269 nan 8.230 nan 0.000 0.432 48 D N 0.113 120.541 120.400 0.047 0.000 2.263 48 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 48 D C 1.827 178.148 176.300 0.035 0.000 0.971 48 D CA 1.289 55.306 54.000 0.028 0.000 0.867 48 D CB 0.120 40.931 40.800 0.019 0.000 0.929 48 D HN 0.324 nan 8.370 nan 0.000 0.492 49 A N -0.748 122.120 122.820 0.081 0.000 2.345 49 A HA 0.502 4.822 4.320 -0.000 0.000 0.225 49 A C 1.497 179.049 177.584 -0.054 0.000 1.243 49 A CA 0.648 52.729 52.037 0.074 0.000 0.875 49 A CB 0.080 19.206 19.000 0.209 0.000 0.929 49 A HN 0.167 nan 8.150 nan 0.000 0.502 50 G N -1.612 107.153 108.800 -0.057 0.000 2.142 50 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.225 50 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.225 50 G C -0.219 174.501 174.900 -0.299 0.000 1.015 50 G CA 0.155 45.151 45.100 -0.173 0.000 0.716 50 G HN 0.403 nan 8.290 nan 0.000 0.508 51 Y N -0.610 119.684 120.300 -0.010 0.000 2.453 51 Y HA 0.680 5.230 4.550 -0.000 0.000 0.326 51 Y C 0.953 176.851 175.900 -0.002 0.000 1.186 51 Y CA -0.938 57.154 58.100 -0.013 0.000 1.200 51 Y CB 0.941 39.389 38.460 -0.021 0.000 1.247 51 Y HN 0.212 nan 8.280 nan 0.000 0.482 52 R N 1.268 121.863 120.500 0.159 0.000 2.254 52 R HA 0.611 4.951 4.340 -0.000 0.000 0.318 52 R C -1.902 174.452 176.300 0.090 0.000 1.031 52 R CA -0.376 55.783 56.100 0.098 0.000 0.905 52 R CB 0.564 30.898 30.300 0.057 0.000 1.050 52 R HN 0.554 nan 8.270 nan 0.000 0.456 53 V N 6.954 126.920 119.914 0.086 0.000 2.417 53 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 53 V C -0.106 176.000 176.094 0.021 0.000 1.024 53 V CA -0.669 61.658 62.300 0.046 0.000 0.861 53 V CB 1.609 33.483 31.823 0.086 0.000 0.985 53 V HN 0.709 nan 8.190 nan 0.000 0.436 54 I N 4.677 125.238 120.570 -0.015 0.000 2.406 54 I HA 0.567 4.737 4.170 -0.000 0.000 0.290 54 I C 0.223 176.352 176.117 0.021 0.000 0.999 54 I CA -0.022 61.284 61.300 0.010 0.000 1.124 54 I CB 2.248 40.257 38.000 0.015 0.000 1.289 54 I HN 0.766 nan 8.210 nan 0.000 0.441 55 T N 2.698 117.302 114.554 0.083 0.000 2.908 55 T HA 0.779 5.129 4.350 -0.000 0.000 0.290 55 T C -0.843 174.018 174.700 0.269 0.000 1.034 55 T CA -0.762 61.413 62.100 0.125 0.000 1.010 55 T CB 1.852 70.820 68.868 0.166 0.000 1.068 55 T HN 0.496 nan 8.240 nan 0.000 0.481 56 Y N -1.364 119.036 120.300 0.167 0.000 2.625 56 Y HA 0.763 5.312 4.550 -0.000 0.000 0.338 56 Y C -1.796 174.290 175.900 0.310 0.000 1.123 56 Y CA -1.464 56.751 58.100 0.191 0.000 1.046 56 Y CB 0.900 39.434 38.460 0.123 0.000 1.299 56 Y HN 0.455 nan 8.280 nan 0.000 0.464 57 D N 2.015 122.655 120.400 0.401 0.000 2.233 57 D HA 0.275 4.914 4.640 -0.000 0.000 0.240 57 D C -0.418 176.167 176.300 0.474 0.000 1.074 57 D CA -0.554 53.662 54.000 0.360 0.000 0.838 57 D CB 1.665 42.640 40.800 0.292 0.000 1.124 57 D HN 0.674 nan 8.370 nan 0.000 0.475 58 R N 1.811 122.595 120.500 0.474 0.000 2.756 58 R HA 0.027 4.367 4.340 -0.000 0.000 0.264 58 R C 0.394 176.986 176.300 0.486 0.000 1.026 58 R CA -0.500 55.803 56.100 0.337 0.000 1.121 58 R CB 0.653 30.939 30.300 -0.023 0.000 0.999 58 R HN 0.485 nan 8.270 nan 0.000 0.449 59 R N 2.064 122.805 120.500 0.401 0.000 2.583 59 R HA 0.088 4.427 4.340 -0.000 0.000 0.274 59 R C 0.647 177.217 176.300 0.451 0.000 0.998 59 R CA 0.514 56.827 56.100 0.356 0.000 1.081 59 R CB 0.114 30.549 30.300 0.225 0.000 0.940 59 R HN 0.883 nan 8.270 nan 0.000 0.413 60 G N 1.250 110.194 108.800 0.240 0.000 2.176 60 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 60 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 60 G C -0.345 174.209 174.900 -0.576 0.000 0.979 60 G CA 0.149 45.208 45.100 -0.070 0.000 0.641 60 G HN 0.551 nan 8.290 nan 0.000 0.530 61 F N -0.288 119.765 119.950 0.172 0.000 2.593 61 F HA 0.644 5.171 4.527 -0.000 0.000 0.320 61 F C 1.350 177.168 175.800 0.031 0.000 1.060 61 F CA 0.307 58.358 58.000 0.085 0.000 0.940 61 F CB 1.414 40.511 39.000 0.162 0.000 1.268 61 F HN 0.833 nan 8.300 nan 0.000 0.475 62 G N 1.388 110.245 108.800 0.096 0.000 2.622 62 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.307 62 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.307 62 G C 0.465 175.346 174.900 -0.031 0.000 1.226 62 G CA 0.602 45.679 45.100 -0.038 0.000 0.997 62 G HN 0.669 nan 8.290 nan 0.000 0.551 63 Q N 0.470 120.227 119.800 -0.071 0.000 2.220 63 Q HA 0.387 4.727 4.340 -0.000 0.000 0.205 63 Q C 0.883 177.037 176.000 0.257 0.000 0.865 63 Q CA 0.146 55.941 55.803 -0.014 0.000 0.960 63 Q CB 0.514 29.031 28.738 -0.369 0.000 1.097 63 Q HN 0.373 nan 8.270 nan 0.000 0.493 64 S N 0.452 116.317 115.700 0.274 0.000 2.614 64 S HA 0.198 4.668 4.470 -0.000 0.000 0.265 64 S C 0.334 175.070 174.600 0.227 0.000 1.303 64 S CA -0.494 57.918 58.200 0.354 0.000 1.000 64 S CB 1.201 64.611 63.200 0.349 0.000 0.935 64 S HN 0.170 nan 8.310 nan 0.000 0.551 65 S N 1.343 117.160 115.700 0.195 0.000 2.560 65 S HA 0.017 4.487 4.470 -0.000 0.000 0.276 65 S C 0.182 174.838 174.600 0.094 0.000 1.350 65 S CA -0.020 58.241 58.200 0.102 0.000 1.024 65 S CB 0.080 63.321 63.200 0.068 0.000 0.864 65 S HN 0.604 nan 8.310 nan 0.000 0.536 66 Q N 1.668 121.500 119.800 0.053 0.000 2.849 66 Q HA 0.264 4.603 4.340 -0.000 0.000 0.289 66 Q C -2.275 173.738 176.000 0.020 0.000 1.012 66 Q CA -1.540 54.285 55.803 0.037 0.000 0.899 66 Q CB 0.795 29.534 28.738 0.002 0.000 1.235 66 Q HN 0.473 nan 8.270 nan 0.000 0.457 67 P HA 0.033 nan 4.420 nan 0.000 0.274 67 P C 0.288 177.551 177.300 -0.061 0.000 1.246 67 P CA -0.072 63.014 63.100 -0.024 0.000 0.795 67 P CB 0.996 32.670 31.700 -0.043 0.000 1.006 68 T N -3.647 110.730 114.554 -0.295 0.000 3.243 68 T HA 0.278 4.628 4.350 -0.000 0.000 0.264 68 T C 0.334 174.687 174.700 -0.578 0.000 1.000 68 T CA -0.334 61.238 62.100 -0.879 0.000 0.901 68 T CB -1.113 67.035 68.868 -1.200 0.000 1.083 68 T HN 0.615 nan 8.240 nan 0.000 0.559 69 T N -3.215 111.232 114.554 -0.177 0.000 2.896 69 T HA 0.650 5.000 4.350 -0.000 0.000 0.297 69 T C 0.744 175.285 174.700 -0.266 0.000 1.108 69 T CA -0.250 61.768 62.100 -0.137 0.000 1.004 69 T CB 1.388 70.173 68.868 -0.137 0.000 1.159 69 T HN 0.871 nan 8.240 nan 0.000 0.499 70 G N 0.250 108.907 108.800 -0.238 0.000 2.132 70 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.228 70 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.228 70 G C -0.384 174.133 174.900 -0.638 0.000 1.000 70 G CA -0.261 44.611 45.100 -0.381 0.000 0.693 70 G HN 0.841 nan 8.290 nan 0.000 0.515 71 Y N 1.759 121.968 120.300 -0.152 0.000 2.802 71 Y HA 0.491 5.041 4.550 -0.000 0.000 0.330 71 Y C 0.600 176.188 175.900 -0.520 0.000 1.193 71 Y CA -0.341 57.611 58.100 -0.247 0.000 1.427 71 Y CB 0.359 38.868 38.460 0.082 0.000 1.357 71 Y HN 0.553 nan 8.280 nan 0.000 0.501 72 D N -2.319 117.473 120.400 -1.014 0.000 2.648 72 D HA 0.130 4.769 4.640 -0.000 0.000 0.244 72 D C -0.494 175.278 176.300 -0.880 0.000 1.244 72 D CA -0.744 52.852 54.000 -0.674 0.000 0.772 72 D CB 0.435 41.050 40.800 -0.308 0.000 1.379 72 D HN 0.016 nan 8.370 nan 0.000 0.428 73 Y N 0.236 120.398 120.300 -0.229 0.000 2.439 73 Y HA -0.009 4.541 4.550 -0.000 0.000 0.292 73 Y C 1.484 177.434 175.900 0.083 0.000 1.130 73 Y CA 0.939 59.084 58.100 0.075 0.000 1.254 73 Y CB -0.035 38.589 38.460 0.272 0.000 1.000 73 Y HN 0.467 nan 8.280 nan 0.000 0.554 74 D N -1.043 119.413 120.400 0.094 0.000 2.144 74 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 74 D C 2.008 178.365 176.300 0.095 0.000 0.978 74 D CA 1.715 55.780 54.000 0.108 0.000 0.833 74 D CB -0.305 40.515 40.800 0.033 0.000 0.961 74 D HN 0.266 nan 8.370 nan 0.000 0.470 75 T N 0.875 115.396 114.554 -0.055 0.000 2.777 75 T HA -0.104 4.245 4.350 -0.000 0.000 0.266 75 T C 1.735 176.501 174.700 0.110 0.000 1.040 75 T CA 0.596 62.669 62.100 -0.046 0.000 1.141 75 T CB -0.306 68.440 68.868 -0.203 0.000 0.868 75 T HN 0.030 nan 8.240 nan 0.000 0.444 76 F N 1.870 121.861 119.950 0.068 0.000 2.171 76 F HA 0.076 4.603 4.527 -0.000 0.000 0.300 76 F C 2.653 178.581 175.800 0.214 0.000 1.090 76 F CA 0.127 58.197 58.000 0.117 0.000 1.293 76 F CB -1.326 37.713 39.000 0.066 0.000 1.013 76 F HN 0.169 nan 8.300 nan 0.000 0.486 77 A N -0.346 122.757 122.820 0.473 0.000 2.014 77 A HA 0.153 4.472 4.320 -0.000 0.000 0.218 77 A C 2.408 180.202 177.584 0.349 0.000 1.163 77 A CA 1.228 53.546 52.037 0.469 0.000 0.652 77 A CB -1.023 18.308 19.000 0.552 0.000 0.808 77 A HN 0.255 nan 8.150 nan 0.000 0.449 78 A N 0.179 123.174 122.820 0.291 0.000 1.930 78 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 78 A C 1.708 179.316 177.584 0.041 0.000 1.175 78 A CA 1.737 53.869 52.037 0.160 0.000 0.627 78 A CB -0.443 18.657 19.000 0.166 0.000 0.815 78 A HN 0.416 nan 8.150 nan 0.000 0.443 79 D N -0.339 120.115 120.400 0.089 0.000 2.117 79 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 79 D C 1.838 178.071 176.300 -0.112 0.000 0.987 79 D CA 1.277 55.287 54.000 0.017 0.000 0.829 79 D CB -0.400 40.472 40.800 0.120 0.000 0.961 79 D HN 0.364 nan 8.370 nan 0.000 0.460 80 L N 1.167 122.356 121.223 -0.057 0.000 2.046 80 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 80 L C 1.703 178.399 176.870 -0.290 0.000 1.077 80 L CA 1.670 56.383 54.840 -0.212 0.000 0.747 80 L CB -0.880 41.149 42.059 -0.051 0.000 0.896 80 L HN -0.088 nan 8.230 nan 0.000 0.432 81 N N -1.246 117.331 118.700 -0.205 0.000 2.104 81 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 81 N C 1.666 177.040 175.510 -0.226 0.000 1.024 81 N CA 2.134 55.029 53.050 -0.260 0.000 0.853 81 N CB -0.290 37.780 38.487 -0.694 0.000 1.008 81 N HN 0.438 nan 8.380 nan 0.000 0.424 82 T N -0.450 113.986 114.554 -0.198 0.000 2.746 82 T HA -0.085 4.264 4.350 -0.000 0.000 0.267 82 T C 1.929 176.493 174.700 -0.226 0.000 1.039 82 T CA 1.291 63.290 62.100 -0.169 0.000 1.142 82 T CB -0.404 68.389 68.868 -0.125 0.000 0.866 82 T HN 0.037 nan 8.240 nan 0.000 0.444 83 V N 1.650 121.374 119.914 -0.318 0.000 2.295 83 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 83 V C 2.493 178.391 176.094 -0.326 0.000 1.049 83 V CA 1.557 63.613 62.300 -0.406 0.000 1.024 83 V CB -0.712 30.756 31.823 -0.592 0.000 0.648 83 V HN 0.451 nan 8.190 nan 0.000 0.447 84 L N -0.499 120.548 121.223 -0.293 0.000 2.083 84 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 84 L C 2.689 179.471 176.870 -0.145 0.000 1.083 84 L CA 1.288 55.996 54.840 -0.219 0.000 0.752 84 L CB -0.655 41.265 42.059 -0.233 0.000 0.899 84 L HN 0.330 nan 8.230 nan 0.000 0.433 85 E N -0.308 119.814 120.200 -0.130 0.000 2.107 85 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 85 E C 2.227 178.772 176.600 -0.092 0.000 0.982 85 E CA 1.347 57.697 56.400 -0.083 0.000 0.809 85 E CB -0.261 29.398 29.700 -0.069 0.000 0.756 85 E HN 0.420 nan 8.360 nan 0.000 0.459 86 T N 1.744 116.221 114.554 -0.129 0.000 2.777 86 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 86 T C 2.000 176.629 174.700 -0.119 0.000 1.040 86 T CA 0.749 62.775 62.100 -0.124 0.000 1.141 86 T CB -0.092 68.674 68.868 -0.170 0.000 0.868 86 T HN 0.094 nan 8.240 nan 0.000 0.444 87 L N 0.718 121.851 121.223 -0.151 0.000 2.492 87 L HA 0.109 4.449 4.340 -0.000 0.000 0.223 87 L C 0.786 177.613 176.870 -0.072 0.000 1.132 87 L CA 0.176 54.947 54.840 -0.115 0.000 0.850 87 L CB -0.406 41.563 42.059 -0.150 0.000 0.966 87 L HN 0.215 nan 8.230 nan 0.000 0.454 88 D N 1.085 121.443 120.400 -0.069 0.000 2.697 88 D HA -0.198 4.442 4.640 -0.000 0.000 0.238 88 D C -0.169 176.111 176.300 -0.034 0.000 1.152 88 D CA 0.488 54.463 54.000 -0.042 0.000 0.666 88 D CB -0.957 39.827 40.800 -0.028 0.000 1.037 88 D HN 0.131 nan 8.370 nan 0.000 0.423 89 L N 0.276 121.471 121.223 -0.047 0.000 2.397 89 L HA 0.377 4.717 4.340 -0.000 0.000 0.271 89 L C 0.888 177.748 176.870 -0.016 0.000 1.148 89 L CA -0.016 54.802 54.840 -0.036 0.000 0.825 89 L CB 1.104 43.128 42.059 -0.057 0.000 1.117 89 L HN 0.129 nan 8.230 nan 0.000 0.456 90 Q N 0.541 120.336 119.800 -0.008 0.000 2.413 90 Q HA 0.258 4.598 4.340 -0.000 0.000 0.276 90 Q C -0.871 175.133 176.000 0.006 0.000 1.099 90 Q CA -0.464 55.341 55.803 0.004 0.000 0.814 90 Q CB 1.761 30.502 28.738 0.004 0.000 1.379 90 Q HN 0.483 nan 8.270 nan 0.000 0.436 91 D N 0.136 120.544 120.400 0.013 0.000 2.708 91 D HA -0.200 4.440 4.640 -0.000 0.000 0.236 91 D C -1.266 175.039 176.300 0.008 0.000 1.146 91 D CA 1.221 55.229 54.000 0.012 0.000 0.662 91 D CB -0.640 40.165 40.800 0.009 0.000 1.059 91 D HN 0.563 nan 8.370 nan 0.000 0.428 92 A N -0.674 122.148 122.820 0.004 0.000 2.286 92 A HA 0.678 4.998 4.320 -0.000 0.000 0.286 92 A C 0.208 177.782 177.584 -0.018 0.000 1.097 92 A CA -0.451 51.578 52.037 -0.012 0.000 0.821 92 A CB 1.300 20.280 19.000 -0.034 0.000 1.076 92 A HN 0.144 nan 8.150 nan 0.000 0.490 93 V N 2.293 122.184 119.914 -0.039 0.000 2.398 93 V HA 0.330 4.449 4.120 -0.000 0.000 0.286 93 V C -0.250 175.797 176.094 -0.078 0.000 1.026 93 V CA -0.225 62.046 62.300 -0.049 0.000 0.868 93 V CB 1.078 32.856 31.823 -0.075 0.000 0.982 93 V HN 0.689 nan 8.190 nan 0.000 0.443 94 L N 5.491 126.668 121.223 -0.076 0.000 2.295 94 L HA 0.639 4.979 4.340 -0.000 0.000 0.285 94 L C -0.659 176.120 176.870 -0.151 0.000 1.035 94 L CA -0.673 54.097 54.840 -0.115 0.000 0.806 94 L CB 1.792 43.790 42.059 -0.101 0.000 1.214 94 L HN 0.343 nan 8.230 nan 0.000 0.426 95 V N 2.237 122.049 119.914 -0.171 0.000 2.407 95 V HA 0.622 4.741 4.120 -0.000 0.000 0.291 95 V C 0.412 176.481 176.094 -0.041 0.000 1.018 95 V CA -0.481 61.724 62.300 -0.158 0.000 0.842 95 V CB 1.614 33.291 31.823 -0.242 0.000 0.996 95 V HN 0.881 nan 8.190 nan 0.000 0.426 96 G N 3.079 111.907 108.800 0.046 0.000 2.420 96 G HA2 0.699 4.659 3.960 -0.000 0.000 0.331 96 G HA3 0.699 4.659 3.960 -0.000 0.000 0.331 96 G C -1.603 173.535 174.900 0.397 0.000 1.168 96 G CA -0.503 44.727 45.100 0.216 0.000 0.936 96 G HN 0.534 nan 8.290 nan 0.000 0.479 97 F N 2.434 122.551 119.950 0.279 0.000 2.493 97 F HA 0.598 5.125 4.527 -0.000 0.000 0.329 97 F C 0.748 176.556 175.800 0.013 0.000 1.126 97 F CA 0.235 58.282 58.000 0.078 0.000 0.937 97 F CB 1.957 40.856 39.000 -0.169 0.000 1.146 97 F HN 0.880 nan 8.300 nan 0.000 0.442 98 S N 4.462 119.656 115.700 -0.842 0.000 4.112 98 S HA -0.391 4.079 4.470 -0.000 0.000 0.602 98 S C 1.594 176.040 174.600 -0.258 0.000 1.939 98 S CA 1.882 59.694 58.200 -0.647 0.000 4.230 98 S CB -1.272 61.326 63.200 -1.003 0.000 0.245 98 S HN 0.899 nan 8.310 nan 0.000 0.530 99 M N 1.155 120.654 119.600 -0.168 0.000 2.195 99 M HA -0.122 4.358 4.480 -0.000 0.000 0.260 99 M C 2.196 178.564 176.300 0.113 0.000 1.066 99 M CA 2.002 57.331 55.300 0.049 0.000 1.089 99 M CB -0.908 31.739 32.600 0.079 0.000 1.377 99 M HN 0.737 nan 8.290 nan 0.000 0.411 100 G N -0.462 108.357 108.800 0.032 0.000 2.498 100 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 100 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 100 G C 1.415 176.381 174.900 0.111 0.000 1.119 100 G CA 1.384 46.534 45.100 0.084 0.000 0.766 100 G HN 0.581 nan 8.290 nan 0.000 0.552 101 T N -1.875 112.722 114.554 0.071 0.000 3.035 101 T HA 0.119 4.469 4.350 -0.000 0.000 0.268 101 T C 2.331 176.979 174.700 -0.086 0.000 1.109 101 T CA 1.296 63.473 62.100 0.127 0.000 1.119 101 T CB -0.052 68.931 68.868 0.192 0.000 0.900 101 T HN 0.163 nan 8.240 nan 0.000 0.503 102 G N 1.179 109.826 108.800 -0.254 0.000 2.394 102 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.215 102 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.215 102 G C 1.467 176.315 174.900 -0.086 0.000 1.165 102 G CA 0.430 45.097 45.100 -0.722 0.000 0.784 102 G HN 0.503 nan 8.290 nan 0.000 0.535 103 E N 0.045 120.438 120.200 0.321 0.000 2.085 103 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 103 E C 2.750 179.535 176.600 0.309 0.000 0.994 103 E CA 0.875 57.527 56.400 0.420 0.000 0.801 103 E CB -0.245 29.660 29.700 0.342 0.000 0.743 103 E HN 0.236 nan 8.360 nan 0.000 0.453 104 V N 0.818 120.855 119.914 0.204 0.000 2.255 104 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 104 V C 2.213 178.496 176.094 0.315 0.000 1.051 104 V CA 1.968 64.387 62.300 0.199 0.000 1.018 104 V CB -0.874 30.948 31.823 -0.003 0.000 0.641 104 V HN 0.390 nan 8.190 nan 0.000 0.445 105 A N 0.150 123.149 122.820 0.298 0.000 1.877 105 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 105 A C 2.307 180.044 177.584 0.256 0.000 1.186 105 A CA 2.207 54.397 52.037 0.256 0.000 0.620 105 A CB -0.541 18.464 19.000 0.008 0.000 0.822 105 A HN 0.445 nan 8.150 nan 0.000 0.443 106 R N -1.486 119.189 120.500 0.291 0.000 2.115 106 R HA -0.109 4.231 4.340 -0.000 0.000 0.226 106 R C 1.869 178.359 176.300 0.316 0.000 1.100 106 R CA 1.745 58.031 56.100 0.310 0.000 0.980 106 R CB -1.022 29.513 30.300 0.391 0.000 0.875 106 R HN 0.632 nan 8.270 nan 0.000 0.445 107 Y N -0.320 120.160 120.300 0.298 0.000 2.145 107 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 107 Y C 1.871 177.955 175.900 0.307 0.000 1.145 107 Y CA 1.916 60.234 58.100 0.364 0.000 1.148 107 Y CB -0.385 38.224 38.460 0.249 0.000 0.981 107 Y HN -0.106 nan 8.280 nan 0.000 0.507 108 V N -0.691 119.360 119.914 0.228 0.000 2.407 108 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 108 V C 2.634 178.737 176.094 0.016 0.000 1.055 108 V CA 2.095 64.460 62.300 0.108 0.000 1.049 108 V CB -0.864 31.099 31.823 0.235 0.000 0.662 108 V HN 0.519 nan 8.190 nan 0.000 0.455 109 S N -0.792 114.939 115.700 0.051 0.000 2.368 109 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 109 S C 2.200 176.743 174.600 -0.094 0.000 1.029 109 S CA 1.997 60.201 58.200 0.006 0.000 0.988 109 S CB -0.121 63.110 63.200 0.051 0.000 0.838 109 S HN 0.619 nan 8.310 nan 0.000 0.462 110 S N -0.712 114.884 115.700 -0.173 0.000 2.425 110 S HA 0.164 4.634 4.470 -0.000 0.000 0.225 110 S C 1.053 175.253 174.600 -0.667 0.000 1.024 110 S CA 0.573 58.517 58.200 -0.428 0.000 0.951 110 S CB -0.167 62.703 63.200 -0.550 0.000 0.796 110 S HN 0.694 nan 8.310 nan 0.000 0.498 111 Y N 0.838 120.949 120.300 -0.314 0.000 2.444 111 Y HA 0.427 4.977 4.550 -0.000 0.000 0.252 111 Y C 1.405 177.128 175.900 -0.296 0.000 1.091 111 Y CA 0.130 58.010 58.100 -0.368 0.000 1.276 111 Y CB 0.252 38.313 38.460 -0.665 0.000 1.170 111 Y HN 0.316 nan 8.280 nan 0.000 0.517 112 G N 0.476 109.185 108.800 -0.152 0.000 2.728 112 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.294 112 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.294 112 G C 0.250 175.155 174.900 0.008 0.000 1.342 112 G CA -0.158 44.914 45.100 -0.047 0.000 0.866 112 G HN 0.367 nan 8.290 nan 0.000 0.534 113 T N -2.783 111.810 114.554 0.065 0.000 3.266 113 T HA 0.664 5.014 4.350 -0.000 0.000 0.278 113 T C 1.911 176.673 174.700 0.104 0.000 1.010 113 T CA 1.065 63.237 62.100 0.120 0.000 0.909 113 T CB 0.804 69.739 68.868 0.112 0.000 1.122 113 T HN 2.025 nan 8.240 nan 0.000 0.536 114 A N 2.609 125.483 122.820 0.089 0.000 1.940 114 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 114 A C 2.324 179.954 177.584 0.076 0.000 1.176 114 A CA 1.002 53.083 52.037 0.072 0.000 0.631 114 A CB -0.406 18.632 19.000 0.063 0.000 0.814 114 A HN 0.532 nan 8.150 nan 0.000 0.446 115 R N -1.145 119.419 120.500 0.106 0.000 2.334 115 R HA 0.251 4.590 4.340 -0.000 0.000 0.220 115 R C -0.693 175.651 176.300 0.074 0.000 0.917 115 R CA -0.070 56.079 56.100 0.081 0.000 1.073 115 R CB 0.298 30.650 30.300 0.088 0.000 1.056 115 R HN 0.311 nan 8.270 nan 0.000 0.506 116 I N -0.304 120.322 120.570 0.094 0.000 2.465 116 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 116 I C 0.770 176.923 176.117 0.061 0.000 1.014 116 I CA -0.577 60.772 61.300 0.082 0.000 1.093 116 I CB 1.571 39.653 38.000 0.136 0.000 1.267 116 I HN -0.063 nan 8.210 nan 0.000 0.431 117 A N 6.138 128.979 122.820 0.036 0.000 1.973 117 A HA 0.273 4.593 4.320 -0.000 0.000 0.210 117 A C 0.756 178.352 177.584 0.021 0.000 1.200 117 A CA 0.771 52.820 52.037 0.020 0.000 0.707 117 A CB 0.424 19.421 19.000 -0.004 0.000 0.862 117 A HN 0.692 nan 8.150 nan 0.000 0.461 118 K N -1.042 119.375 120.400 0.029 0.000 2.556 118 K HA 0.545 4.865 4.320 -0.000 0.000 0.274 118 K C -1.522 175.140 176.600 0.104 0.000 0.966 118 K CA -0.542 55.793 56.287 0.081 0.000 0.865 118 K CB 2.676 35.161 32.500 -0.025 0.000 1.444 118 K HN 0.221 nan 8.250 nan 0.000 0.433 119 V N -2.282 117.726 119.914 0.156 0.000 3.040 119 V HA 0.989 5.109 4.120 -0.000 0.000 0.312 119 V C -1.272 174.760 176.094 -0.104 0.000 1.115 119 V CA -0.891 61.382 62.300 -0.045 0.000 0.998 119 V CB 1.712 33.433 31.823 -0.170 0.000 1.042 119 V HN 0.898 nan 8.190 nan 0.000 0.433 120 A N 2.230 124.850 122.820 -0.333 0.000 2.486 120 A HA 0.923 5.243 4.320 -0.000 0.000 0.300 120 A C -1.532 175.803 177.584 -0.414 0.000 1.048 120 A CA -0.412 51.430 52.037 -0.326 0.000 0.696 120 A CB 1.499 20.411 19.000 -0.147 0.000 1.278 120 A HN 0.891 nan 8.150 nan 0.000 0.405 121 F N 1.979 121.929 119.950 -0.001 0.000 2.460 121 F HA 0.548 5.075 4.527 -0.000 0.000 0.341 121 F C -0.248 175.596 175.800 0.074 0.000 1.130 121 F CA -0.397 57.660 58.000 0.095 0.000 0.962 121 F CB 1.804 40.938 39.000 0.224 0.000 1.171 121 F HN 0.354 nan 8.300 nan 0.000 0.436 122 L N 3.488 124.857 121.223 0.243 0.000 2.313 122 L HA 0.701 5.041 4.340 -0.000 0.000 0.283 122 L C 0.408 177.302 176.870 0.040 0.000 1.013 122 L CA -1.355 53.586 54.840 0.168 0.000 0.816 122 L CB 1.679 43.889 42.059 0.252 0.000 1.236 122 L HN 0.844 nan 8.230 nan 0.000 0.419 123 A N 2.435 125.174 122.820 -0.135 0.000 2.578 123 A HA -0.146 4.174 4.320 -0.000 0.000 0.298 123 A C 0.441 177.946 177.584 -0.133 0.000 1.472 123 A CA 0.406 52.158 52.037 -0.474 0.000 0.734 123 A CB -1.975 16.615 19.000 -0.684 0.000 1.091 123 A HN 0.656 nan 8.150 nan 0.000 0.426 124 S N -0.151 115.670 115.700 0.203 0.000 2.580 124 S HA 0.476 4.946 4.470 -0.000 0.000 0.274 124 S C 1.593 176.238 174.600 0.076 0.000 1.329 124 S CA -0.052 58.244 58.200 0.160 0.000 1.036 124 S CB 0.997 64.362 63.200 0.275 0.000 0.919 124 S HN 0.514 nan 8.310 nan 0.000 0.515 125 L N 0.796 121.970 121.223 -0.082 0.000 2.179 125 L HA 0.055 4.394 4.340 -0.000 0.000 0.208 125 L C 0.841 177.653 176.870 -0.097 0.000 1.096 125 L CA 0.760 55.566 54.840 -0.056 0.000 0.779 125 L CB -0.237 41.794 42.059 -0.046 0.000 0.922 125 L HN 0.568 nan 8.230 nan 0.000 0.443 126 E N 0.032 119.997 120.200 -0.392 0.000 2.422 126 E HA -0.049 4.300 4.350 -0.000 0.000 0.260 126 E C -1.657 174.735 176.600 -0.346 0.000 1.108 126 E CA -0.761 55.300 56.400 -0.566 0.000 0.943 126 E CB 0.252 28.972 29.700 -1.633 0.000 0.961 126 E HN -0.054 nan 8.360 nan 0.000 0.443 127 P HA 0.088 nan 4.420 nan 0.000 0.226 127 P C -0.686 176.740 177.300 0.210 0.000 1.161 127 P CA 0.486 63.532 63.100 -0.091 0.000 0.804 127 P CB 0.505 32.211 31.700 0.009 0.000 0.829 128 F N -0.641 119.318 119.950 0.014 0.000 3.130 128 F HA 0.192 4.718 4.527 -0.000 0.000 0.349 128 F C -0.125 175.705 175.800 0.049 0.000 1.158 128 F CA -1.141 56.883 58.000 0.039 0.000 1.274 128 F CB -0.166 38.836 39.000 0.004 0.000 1.594 128 F HN -0.357 nan 8.300 nan 0.000 0.720 129 L N 3.532 124.834 121.223 0.132 0.000 2.291 129 L HA 0.003 4.342 4.340 -0.000 0.000 0.214 129 L C 0.619 177.396 176.870 -0.155 0.000 1.120 129 L CA 0.495 55.342 54.840 0.012 0.000 0.799 129 L CB -0.150 41.977 42.059 0.114 0.000 0.925 129 L HN 0.396 nan 8.230 nan 0.000 0.446 130 L N 0.990 121.891 121.223 -0.538 0.000 2.410 130 L HA 0.052 4.392 4.340 -0.000 0.000 0.273 130 L C 0.529 177.094 176.870 -0.508 0.000 1.152 130 L CA 0.539 55.095 54.840 -0.474 0.000 0.855 130 L CB 0.454 42.165 42.059 -0.580 0.000 1.129 130 L HN -0.053 nan 8.230 nan 0.000 0.463 131 K N 3.250 123.522 120.400 -0.213 0.000 2.310 131 K HA 0.357 4.676 4.320 -0.000 0.000 0.290 131 K C -0.343 176.174 176.600 -0.137 0.000 1.077 131 K CA -0.079 56.110 56.287 -0.164 0.000 0.922 131 K CB 0.230 32.674 32.500 -0.093 0.000 1.057 131 K HN 0.858 nan 8.250 nan 0.000 0.479 132 T N -0.611 113.865 114.554 -0.131 0.000 2.804 132 T HA 0.226 4.576 4.350 -0.000 0.000 0.290 132 T C 0.617 175.303 174.700 -0.024 0.000 1.099 132 T CA -0.804 61.261 62.100 -0.059 0.000 1.011 132 T CB 1.142 70.000 68.868 -0.016 0.000 1.291 132 T HN 0.449 nan 8.240 nan 0.000 0.523 133 D N 0.715 121.116 120.400 0.001 0.000 2.178 133 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 133 D C 1.316 177.627 176.300 0.018 0.000 0.974 133 D CA 1.469 55.473 54.000 0.006 0.000 0.841 133 D CB 0.017 40.822 40.800 0.010 0.000 0.953 133 D HN 0.826 nan 8.370 nan 0.000 0.478 134 D N -0.065 120.361 120.400 0.042 0.000 2.339 134 D HA -0.073 4.566 4.640 -0.000 0.000 0.217 134 D C 0.186 176.531 176.300 0.075 0.000 1.050 134 D CA 0.007 54.041 54.000 0.058 0.000 0.856 134 D CB -0.232 40.611 40.800 0.073 0.000 0.922 134 D HN -0.035 nan 8.370 nan 0.000 0.518 135 N N 0.657 119.385 118.700 0.046 0.000 2.726 135 N HA 0.199 4.939 4.740 -0.000 0.000 0.253 135 N C -2.243 173.240 175.510 -0.046 0.000 1.530 135 N CA -1.459 51.603 53.050 0.020 0.000 0.772 135 N CB 1.518 40.010 38.487 0.009 0.000 1.220 135 N HN -0.244 nan 8.380 nan 0.000 0.508 136 P HA 0.001 nan 4.420 nan 0.000 0.228 136 P C 0.003 177.279 177.300 -0.040 0.000 1.151 136 P CA 0.895 63.974 63.100 -0.034 0.000 0.770 136 P CB 0.410 32.099 31.700 -0.019 0.000 0.786 137 D N -0.441 119.938 120.400 -0.035 0.000 2.340 137 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 137 D C 1.403 177.672 176.300 -0.052 0.000 1.039 137 D CA 0.327 54.308 54.000 -0.031 0.000 0.866 137 D CB -0.229 40.566 40.800 -0.007 0.000 0.913 137 D HN 0.105 nan 8.370 nan 0.000 0.523 138 G N 0.122 108.863 108.800 -0.098 0.000 2.664 138 G HA2 0.267 4.227 3.960 -0.000 0.000 0.242 138 G HA3 0.267 4.227 3.960 -0.000 0.000 0.242 138 G C 1.076 175.933 174.900 -0.072 0.000 1.225 138 G CA 0.171 45.195 45.100 -0.127 0.000 0.849 138 G HN 0.118 nan 8.290 nan 0.000 0.581 139 A N 0.475 123.280 122.820 -0.025 0.000 1.935 139 A HA 0.619 4.939 4.320 -0.000 0.000 0.214 139 A C 1.371 178.887 177.584 -0.114 0.000 1.178 139 A CA 1.930 53.944 52.037 -0.039 0.000 0.640 139 A CB -0.210 18.810 19.000 0.034 0.000 0.825 139 A HN 1.997 nan 8.150 nan 0.000 0.447 140 A N -1.509 121.290 122.820 -0.036 0.000 2.608 140 A HA 0.648 4.968 4.320 -0.000 0.000 0.292 140 A C -3.212 174.393 177.584 0.034 0.000 1.066 140 A CA -1.402 50.548 52.037 -0.144 0.000 0.676 140 A CB 0.618 19.311 19.000 -0.512 0.000 1.277 140 A HN 0.009 nan 8.150 nan 0.000 0.413 141 P HA 0.201 nan 4.420 nan 0.000 0.272 141 P C 0.463 177.836 177.300 0.121 0.000 1.240 141 P CA -0.218 62.901 63.100 0.030 0.000 0.791 141 P CB 0.713 32.413 31.700 0.001 0.000 0.978 142 K N 0.721 121.146 120.400 0.043 0.000 2.147 142 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 142 K C 1.483 178.112 176.600 0.048 0.000 1.049 142 K CA 1.658 57.943 56.287 -0.003 0.000 0.936 142 K CB -0.181 32.212 32.500 -0.179 0.000 0.722 142 K HN 0.262 nan 8.250 nan 0.000 0.446 143 E N -0.018 120.198 120.200 0.027 0.000 2.160 143 E HA -0.196 4.153 4.350 -0.000 0.000 0.195 143 E C 1.487 178.091 176.600 0.006 0.000 0.991 143 E CA 1.306 57.712 56.400 0.011 0.000 0.810 143 E CB -0.292 29.413 29.700 0.008 0.000 0.742 143 E HN 0.369 nan 8.360 nan 0.000 0.466 144 F N -0.038 119.824 119.950 -0.146 0.000 2.102 144 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 144 F C 1.574 177.182 175.800 -0.319 0.000 1.105 144 F CA 1.408 59.242 58.000 -0.276 0.000 1.239 144 F CB -0.190 38.550 39.000 -0.433 0.000 0.991 144 F HN -0.034 nan 8.300 nan 0.000 0.474 145 F N 0.797 120.761 119.950 0.024 0.000 2.186 145 F HA -0.135 4.391 4.527 -0.000 0.000 0.299 145 F C 2.264 177.986 175.800 -0.131 0.000 1.090 145 F CA 1.286 59.267 58.000 -0.031 0.000 1.307 145 F CB -0.996 38.128 39.000 0.206 0.000 1.019 145 F HN -0.050 nan 8.300 nan 0.000 0.489 146 D N 0.062 120.485 120.400 0.037 0.000 2.149 146 D HA -0.141 4.498 4.640 -0.000 0.000 0.198 146 D C 2.518 178.747 176.300 -0.119 0.000 0.990 146 D CA 1.458 55.436 54.000 -0.037 0.000 0.839 146 D CB -0.898 39.881 40.800 -0.035 0.000 0.948 146 D HN 0.345 nan 8.370 nan 0.000 0.460 147 G N 0.414 109.108 108.800 -0.176 0.000 2.422 147 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 147 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 147 G C 1.772 176.538 174.900 -0.225 0.000 1.140 147 G CA 0.156 45.137 45.100 -0.199 0.000 0.775 147 G HN 0.271 nan 8.290 nan 0.000 0.545 148 I N 0.210 120.608 120.570 -0.286 0.000 2.286 148 I HA -0.103 4.066 4.170 -0.000 0.000 0.245 148 I C 2.723 178.624 176.117 -0.360 0.000 1.104 148 I CA 0.258 61.410 61.300 -0.247 0.000 1.397 148 I CB -0.166 37.711 38.000 -0.205 0.000 1.072 148 I HN -0.000 nan 8.210 nan 0.000 0.417 149 V N 1.202 120.920 119.914 -0.326 0.000 2.287 149 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 149 V C 2.747 178.657 176.094 -0.307 0.000 1.053 149 V CA 2.176 64.266 62.300 -0.351 0.000 1.027 149 V CB -1.021 30.646 31.823 -0.260 0.000 0.646 149 V HN 0.511 nan 8.190 nan 0.000 0.447 150 A N -0.228 122.460 122.820 -0.220 0.000 1.933 150 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 150 A C 2.400 179.879 177.584 -0.175 0.000 1.175 150 A CA 2.129 54.063 52.037 -0.170 0.000 0.628 150 A CB -0.731 18.197 19.000 -0.120 0.000 0.814 150 A HN 0.596 nan 8.150 nan 0.000 0.444 151 A N -0.605 122.103 122.820 -0.186 0.000 1.930 151 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 151 A C 2.209 179.637 177.584 -0.260 0.000 1.175 151 A CA 1.679 53.644 52.037 -0.120 0.000 0.627 151 A CB -0.819 18.211 19.000 0.051 0.000 0.815 151 A HN 0.379 nan 8.150 nan 0.000 0.443 152 V N 0.203 119.766 119.914 -0.585 0.000 2.295 152 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 152 V C 2.396 178.266 176.094 -0.374 0.000 1.049 152 V CA 2.320 64.215 62.300 -0.675 0.000 1.024 152 V CB -0.685 30.681 31.823 -0.762 0.000 0.648 152 V HN 0.532 nan 8.190 nan 0.000 0.447 153 K N 0.219 120.445 120.400 -0.290 0.000 2.147 153 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 153 K C 2.293 178.812 176.600 -0.134 0.000 1.049 153 K CA 1.297 57.469 56.287 -0.193 0.000 0.936 153 K CB -0.376 32.024 32.500 -0.166 0.000 0.722 153 K HN 0.484 nan 8.250 nan 0.000 0.446 154 A N 1.246 123.993 122.820 -0.122 0.000 1.902 154 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 154 A C 0.737 178.295 177.584 -0.044 0.000 1.181 154 A CA 1.589 53.587 52.037 -0.065 0.000 0.623 154 A CB 0.079 19.055 19.000 -0.041 0.000 0.818 154 A HN 0.338 nan 8.150 nan 0.000 0.443 155 D N -2.554 117.807 120.400 -0.065 0.000 2.266 155 D HA 0.050 4.690 4.640 -0.000 0.000 0.218 155 D C 0.804 177.026 176.300 -0.130 0.000 1.311 155 D CA -0.102 53.881 54.000 -0.029 0.000 0.918 155 D CB 0.152 40.989 40.800 0.062 0.000 1.530 155 D HN 0.348 nan 8.370 nan 0.000 0.514 156 R N 1.896 122.177 120.500 -0.364 0.000 2.115 156 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 156 R C 0.696 176.500 176.300 -0.826 0.000 1.111 156 R CA 1.024 56.717 56.100 -0.678 0.000 0.976 156 R CB -0.462 29.380 30.300 -0.764 0.000 0.870 156 R HN 0.295 nan 8.270 nan 0.000 0.445 157 Y N 1.552 121.781 120.300 -0.118 0.000 2.163 157 Y HA -0.008 4.542 4.550 -0.000 0.000 0.288 157 Y C 2.894 179.001 175.900 0.346 0.000 1.136 157 Y CA 1.199 59.420 58.100 0.202 0.000 1.147 157 Y CB -0.627 38.048 38.460 0.359 0.000 0.987 157 Y HN 0.225 nan 8.280 nan 0.000 0.509 158 A N -0.385 122.632 122.820 0.329 0.000 1.969 158 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 158 A C 2.106 179.801 177.584 0.184 0.000 1.169 158 A CA 1.142 53.334 52.037 0.259 0.000 0.635 158 A CB -1.323 17.783 19.000 0.177 0.000 0.810 158 A HN 0.494 nan 8.150 nan 0.000 0.445 159 F N 0.006 119.921 119.950 -0.058 0.000 2.120 159 F HA -0.252 4.275 4.527 -0.000 0.000 0.300 159 F C 1.975 177.791 175.800 0.027 0.000 1.095 159 F CA 1.796 59.741 58.000 -0.091 0.000 1.249 159 F CB -0.462 38.373 39.000 -0.274 0.000 0.995 159 F HN 0.316 nan 8.300 nan 0.000 0.480 160 Y N 0.662 120.993 120.300 0.052 0.000 2.274 160 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 160 Y C 2.714 178.700 175.900 0.143 0.000 1.145 160 Y CA 1.474 59.531 58.100 -0.073 0.000 1.203 160 Y CB -1.709 36.773 38.460 0.035 0.000 0.984 160 Y HN 0.045 nan 8.280 nan 0.000 0.533 161 T N -0.625 114.199 114.554 0.450 0.000 2.708 161 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 161 T C 2.316 177.137 174.700 0.202 0.000 1.037 161 T CA 1.629 63.956 62.100 0.377 0.000 1.146 161 T CB -0.924 68.096 68.868 0.254 0.000 0.865 161 T HN 0.558 nan 8.240 nan 0.000 0.435 162 G N 0.269 109.105 108.800 0.059 0.000 2.408 162 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 162 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 162 G C 1.360 176.224 174.900 -0.061 0.000 1.150 162 G CA 0.246 45.346 45.100 0.000 0.000 0.776 162 G HN 0.446 nan 8.290 nan 0.000 0.542 163 F N 0.912 120.613 119.950 -0.415 0.000 2.102 163 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 163 F C 2.137 177.824 175.800 -0.188 0.000 1.105 163 F CA 1.128 58.858 58.000 -0.450 0.000 1.239 163 F CB -0.194 38.307 39.000 -0.830 0.000 0.991 163 F HN 0.109 nan 8.300 nan 0.000 0.474 164 F N 0.460 120.479 119.950 0.115 0.000 2.407 164 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 164 F C 2.397 178.296 175.800 0.164 0.000 1.097 164 F CA 0.898 58.965 58.000 0.111 0.000 1.422 164 F CB -1.243 37.917 39.000 0.267 0.000 1.067 164 F HN 0.075 nan 8.300 nan 0.000 0.539 165 N N 0.302 119.156 118.700 0.256 0.000 2.120 165 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 165 N C 1.204 176.797 175.510 0.138 0.000 1.024 165 N CA 1.574 54.742 53.050 0.196 0.000 0.852 165 N CB -0.117 38.441 38.487 0.118 0.000 1.003 165 N HN 0.239 nan 8.380 nan 0.000 0.424 166 D N -0.531 119.889 120.400 0.034 0.000 2.333 166 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 166 D C 1.504 177.788 176.300 -0.026 0.000 0.984 166 D CA 0.039 54.037 54.000 -0.004 0.000 0.873 166 D CB -0.161 40.614 40.800 -0.043 0.000 0.935 166 D HN 0.219 nan 8.370 nan 0.000 0.521 167 F N 0.336 120.108 119.950 -0.298 0.000 2.146 167 F HA -0.193 4.333 4.527 -0.000 0.000 0.298 167 F C 1.332 177.051 175.800 -0.134 0.000 1.096 167 F CA 1.265 59.072 58.000 -0.323 0.000 1.275 167 F CB 0.007 38.699 39.000 -0.513 0.000 1.008 167 F HN -0.116 nan 8.300 nan 0.000 0.480 168 Y N 0.156 120.627 120.300 0.285 0.000 2.458 168 Y HA 0.231 4.781 4.550 -0.000 0.000 0.256 168 Y C 0.365 176.334 175.900 0.115 0.000 1.159 168 Y CA -0.524 57.683 58.100 0.178 0.000 1.261 168 Y CB -0.868 37.737 38.460 0.243 0.000 1.119 168 Y HN -0.036 nan 8.280 nan 0.000 0.524 169 N N 0.490 119.318 118.700 0.214 0.000 2.696 169 N HA -0.213 4.527 4.740 -0.000 0.000 0.256 169 N C 0.594 176.202 175.510 0.164 0.000 1.031 169 N CA 0.531 53.672 53.050 0.151 0.000 0.730 169 N CB -1.390 37.168 38.487 0.118 0.000 0.894 169 N HN 0.406 nan 8.380 nan 0.000 0.544 170 L N -0.190 121.142 121.223 0.181 0.000 2.201 170 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 170 L C 2.157 179.086 176.870 0.098 0.000 1.105 170 L CA 1.495 56.424 54.840 0.148 0.000 0.775 170 L CB -0.271 41.883 42.059 0.158 0.000 0.913 170 L HN 0.410 nan 8.230 nan 0.000 0.440 171 D N 0.169 120.622 120.400 0.089 0.000 2.178 171 D HA -0.242 4.398 4.640 -0.000 0.000 0.201 171 D C 1.513 177.849 176.300 0.060 0.000 0.980 171 D CA 1.413 55.452 54.000 0.065 0.000 0.842 171 D CB -0.119 40.716 40.800 0.058 0.000 0.948 171 D HN 0.473 nan 8.370 nan 0.000 0.472 172 E N -0.433 119.810 120.200 0.071 0.000 2.166 172 E HA 0.063 4.413 4.350 -0.000 0.000 0.192 172 E C 1.441 178.082 176.600 0.067 0.000 0.967 172 E CA 0.253 56.694 56.400 0.067 0.000 0.840 172 E CB 0.118 29.865 29.700 0.079 0.000 0.795 172 E HN 0.182 nan 8.360 nan 0.000 0.470 173 N N 0.547 119.297 118.700 0.083 0.000 2.250 173 N HA 0.051 4.790 4.740 -0.000 0.000 0.190 173 N C 0.148 175.686 175.510 0.047 0.000 1.116 173 N CA -0.079 53.016 53.050 0.073 0.000 0.881 173 N CB 0.541 39.099 38.487 0.117 0.000 1.006 173 N HN 0.059 nan 8.380 nan 0.000 0.491 174 L N 0.983 122.233 121.223 0.044 0.000 2.499 174 L HA 0.300 4.640 4.340 -0.000 0.000 0.273 174 L C 1.280 178.157 176.870 0.012 0.000 1.195 174 L CA 0.970 55.821 54.840 0.018 0.000 0.882 174 L CB 0.076 42.149 42.059 0.023 0.000 1.133 174 L HN 0.450 nan 8.230 nan 0.000 0.483 175 G N 1.902 110.703 108.800 0.002 0.000 2.217 175 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.246 175 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.246 175 G C 0.648 175.550 174.900 0.003 0.000 0.990 175 G CA 1.073 46.175 45.100 0.002 0.000 0.627 175 G HN 0.997 nan 8.290 nan 0.000 0.522 176 T N -3.100 111.458 114.554 0.005 0.000 3.272 176 T HA 0.315 4.664 4.350 -0.000 0.000 0.247 176 T C 1.855 176.548 174.700 -0.013 0.000 0.990 176 T CA 0.805 62.902 62.100 -0.006 0.000 1.213 176 T CB 0.133 68.995 68.868 -0.009 0.000 1.124 176 T HN 0.222 nan 8.240 nan 0.000 0.401 177 R N 0.237 120.734 120.500 -0.005 0.000 2.290 177 R HA 0.578 4.918 4.340 -0.000 0.000 0.197 177 R C -0.069 176.285 176.300 0.090 0.000 0.913 177 R CA 0.089 56.181 56.100 -0.013 0.000 1.040 177 R CB 0.582 30.851 30.300 -0.052 0.000 0.992 177 R HN 0.426 nan 8.270 nan 0.000 0.500 178 I N 0.771 121.386 120.570 0.075 0.000 2.692 178 I HA 0.165 4.335 4.170 -0.000 0.000 0.293 178 I C -0.671 175.435 176.117 -0.018 0.000 1.200 178 I CA -0.674 60.668 61.300 0.071 0.000 1.036 178 I CB 2.058 39.967 38.000 -0.151 0.000 1.258 178 I HN 0.004 nan 8.210 nan 0.000 0.421 179 S N 4.096 119.781 115.700 -0.025 0.000 2.669 179 S HA 0.376 4.845 4.470 -0.000 0.000 0.270 179 S C 0.719 175.249 174.600 -0.117 0.000 1.225 179 S CA -0.529 57.641 58.200 -0.050 0.000 0.991 179 S CB 1.589 64.779 63.200 -0.017 0.000 0.987 179 S HN 0.760 nan 8.310 nan 0.000 0.552 180 E N 0.656 120.807 120.200 -0.082 0.000 2.110 180 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 180 E C 1.640 178.169 176.600 -0.119 0.000 0.988 180 E CA 1.467 57.813 56.400 -0.090 0.000 0.804 180 E CB -0.152 29.513 29.700 -0.059 0.000 0.745 180 E HN 0.730 nan 8.360 nan 0.000 0.458 181 E N 0.488 120.622 120.200 -0.110 0.000 2.150 181 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 181 E C 1.807 178.290 176.600 -0.195 0.000 0.985 181 E CA 1.028 57.357 56.400 -0.118 0.000 0.814 181 E CB -0.070 29.583 29.700 -0.079 0.000 0.752 181 E HN 0.253 nan 8.360 nan 0.000 0.466 182 A N 0.328 122.977 122.820 -0.285 0.000 2.014 182 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 182 A C 2.307 179.567 177.584 -0.540 0.000 1.163 182 A CA 0.764 52.480 52.037 -0.535 0.000 0.652 182 A CB -0.270 18.203 19.000 -0.879 0.000 0.808 182 A HN 0.146 nan 8.150 nan 0.000 0.449 183 V N -0.031 119.638 119.914 -0.409 0.000 2.453 183 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 183 V C 2.578 178.541 176.094 -0.219 0.000 1.048 183 V CA 2.003 64.100 62.300 -0.339 0.000 1.049 183 V CB -0.735 30.974 31.823 -0.190 0.000 0.672 183 V HN 0.676 nan 8.190 nan 0.000 0.457 184 R N 0.728 121.139 120.500 -0.147 0.000 2.081 184 R HA -0.217 4.122 4.340 -0.000 0.000 0.235 184 R C 2.171 178.459 176.300 -0.020 0.000 1.131 184 R CA 2.152 58.223 56.100 -0.048 0.000 0.960 184 R CB -0.370 29.888 30.300 -0.070 0.000 0.856 184 R HN 0.609 nan 8.270 nan 0.000 0.436 185 N N -0.037 118.586 118.700 -0.127 0.000 2.120 185 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 185 N C 1.541 176.960 175.510 -0.150 0.000 1.024 185 N CA 2.067 55.044 53.050 -0.123 0.000 0.852 185 N CB -0.120 38.252 38.487 -0.191 0.000 1.003 185 N HN 0.070 nan 8.380 nan 0.000 0.424 186 S N -0.767 114.760 115.700 -0.288 0.000 2.359 186 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 186 S C 1.397 175.807 174.600 -0.316 0.000 1.035 186 S CA 1.230 59.170 58.200 -0.432 0.000 1.018 186 S CB -0.624 62.056 63.200 -0.866 0.000 0.876 186 S HN 0.595 nan 8.310 nan 0.000 0.448 187 W N 2.942 124.039 121.300 -0.338 0.000 2.335 187 W HA -0.159 4.501 4.660 -0.000 0.000 0.311 187 W C 1.914 178.430 176.519 -0.005 0.000 1.213 187 W CA 1.453 58.803 57.345 0.007 0.000 1.274 187 W CB -0.476 29.039 29.460 0.092 0.000 1.148 187 W HN 0.215 nan 8.180 nan 0.000 0.498 188 N N -0.460 118.403 118.700 0.272 0.000 2.104 188 N HA -0.164 4.575 4.740 -0.000 0.000 0.190 188 N C 1.612 177.058 175.510 -0.107 0.000 1.024 188 N CA 2.374 55.498 53.050 0.123 0.000 0.853 188 N CB -1.090 37.486 38.487 0.149 0.000 1.008 188 N HN 0.143 nan 8.380 nan 0.000 0.424 189 T N 0.879 115.360 114.554 -0.122 0.000 2.746 189 T HA -0.059 4.290 4.350 -0.000 0.000 0.267 189 T C 1.947 176.500 174.700 -0.247 0.000 1.039 189 T CA 1.349 63.361 62.100 -0.147 0.000 1.142 189 T CB -0.356 68.435 68.868 -0.129 0.000 0.866 189 T HN 0.343 nan 8.240 nan 0.000 0.444 190 A N 1.543 124.121 122.820 -0.403 0.000 1.883 190 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 190 A C 2.613 179.762 177.584 -0.725 0.000 1.186 190 A CA 1.864 53.446 52.037 -0.759 0.000 0.624 190 A CB -1.100 17.095 19.000 -1.341 0.000 0.822 190 A HN 0.514 nan 8.150 nan 0.000 0.444 191 A N 0.062 122.483 122.820 -0.664 0.000 2.067 191 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 191 A C 2.351 179.891 177.584 -0.072 0.000 1.158 191 A CA 1.960 53.836 52.037 -0.268 0.000 0.661 191 A CB -0.749 17.960 19.000 -0.484 0.000 0.801 191 A HN 1.008 nan 8.150 nan 0.000 0.452 192 S N -0.424 115.203 115.700 -0.122 0.000 2.489 192 S HA 0.256 4.725 4.470 -0.000 0.000 0.228 192 S C 1.205 175.771 174.600 -0.056 0.000 0.995 192 S CA 0.418 58.589 58.200 -0.050 0.000 0.934 192 S CB -0.695 62.475 63.200 -0.050 0.000 0.771 192 S HN 0.657 nan 8.310 nan 0.000 0.522 193 G N 0.553 109.285 108.800 -0.113 0.000 2.667 193 G HA2 0.481 4.441 3.960 -0.000 0.000 0.250 193 G HA3 0.481 4.441 3.960 -0.000 0.000 0.250 193 G C 0.301 175.106 174.900 -0.159 0.000 1.212 193 G CA -0.305 44.685 45.100 -0.184 0.000 0.874 193 G HN 0.539 nan 8.290 nan 0.000 0.561 194 G N -0.864 107.787 108.800 -0.248 0.000 2.483 194 G HA2 0.365 4.325 3.960 -0.000 0.000 0.248 194 G HA3 0.365 4.325 3.960 -0.000 0.000 0.248 194 G C 0.732 175.527 174.900 -0.176 0.000 1.248 194 G CA 0.085 45.093 45.100 -0.152 0.000 0.838 194 G HN 0.726 nan 8.290 nan 0.000 0.566 195 F N 1.614 121.529 119.950 -0.059 0.000 2.171 195 F HA 0.012 4.538 4.527 -0.000 0.000 0.300 195 F C 1.831 177.569 175.800 -0.103 0.000 1.090 195 F CA 0.912 58.859 58.000 -0.088 0.000 1.293 195 F CB -0.430 38.545 39.000 -0.041 0.000 1.013 195 F HN 0.382 nan 8.300 nan 0.000 0.486 196 F N 1.593 120.741 119.950 -1.335 0.000 2.163 196 F HA 0.105 4.632 4.527 -0.000 0.000 0.297 196 F C 2.451 177.830 175.800 -0.703 0.000 1.094 196 F CA 1.146 58.568 58.000 -0.964 0.000 1.290 196 F CB -0.816 37.584 39.000 -1.001 0.000 1.017 196 F HN 0.074 nan 8.300 nan 0.000 0.483 197 A N 0.319 122.823 122.820 -0.528 0.000 1.933 197 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 197 A C 2.382 179.739 177.584 -0.379 0.000 1.175 197 A CA 1.663 53.242 52.037 -0.763 0.000 0.628 197 A CB -1.496 17.088 19.000 -0.694 0.000 0.814 197 A HN 0.466 nan 8.150 nan 0.000 0.444 198 A N -0.305 122.356 122.820 -0.265 0.000 1.933 198 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 198 A C 2.410 179.941 177.584 -0.089 0.000 1.175 198 A CA 2.080 54.140 52.037 0.038 0.000 0.628 198 A CB -0.780 18.213 19.000 -0.011 0.000 0.814 198 A HN 1.053 nan 8.150 nan 0.000 0.444 199 A N -0.981 121.641 122.820 -0.330 0.000 2.021 199 A HA 0.457 4.777 4.320 -0.000 0.000 0.216 199 A C 2.284 179.584 177.584 -0.473 0.000 1.163 199 A CA 1.346 53.130 52.037 -0.423 0.000 0.676 199 A CB -0.527 18.207 19.000 -0.443 0.000 0.818 199 A HN 0.894 nan 8.150 nan 0.000 0.453 200 A N -0.250 122.248 122.820 -0.536 0.000 2.021 200 A HA 0.404 4.724 4.320 -0.000 0.000 0.216 200 A C 2.356 179.771 177.584 -0.281 0.000 1.163 200 A CA 1.315 53.086 52.037 -0.442 0.000 0.676 200 A CB -0.701 17.993 19.000 -0.510 0.000 0.818 200 A HN 0.837 nan 8.150 nan 0.000 0.453 201 A N 0.883 123.588 122.820 -0.192 0.000 1.908 201 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 201 A C 0.060 177.305 177.584 -0.567 0.000 1.181 201 A CA 1.895 53.903 52.037 -0.048 0.000 0.627 201 A CB -1.645 17.570 19.000 0.357 0.000 0.818 201 A HN 0.440 nan 8.150 nan 0.000 0.445 202 P HA -0.120 nan 4.420 nan 0.000 0.222 202 P C 1.540 178.232 177.300 -1.013 0.000 1.147 202 P CA 1.791 63.762 63.100 -1.881 0.000 0.790 202 P CB -0.423 30.330 31.700 -1.578 0.000 0.780 203 T N -4.017 110.172 114.554 -0.608 0.000 2.962 203 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 203 T C 1.631 175.861 174.700 -0.784 0.000 1.088 203 T CA 1.784 63.565 62.100 -0.533 0.000 1.127 203 T CB -1.551 67.162 68.868 -0.260 0.000 0.883 203 T HN 0.216 nan 8.240 nan 0.000 0.493 204 T N -2.954 111.342 114.554 -0.429 0.000 3.081 204 T HA 0.049 4.399 4.350 -0.000 0.000 0.255 204 T C 1.401 176.181 174.700 0.133 0.000 1.113 204 T CA -0.257 61.771 62.100 -0.120 0.000 1.082 204 T CB -0.542 68.390 68.868 0.107 0.000 0.939 204 T HN 0.416 nan 8.240 nan 0.000 0.506 205 W N 2.526 123.722 121.300 -0.173 0.000 2.392 205 W HA 0.105 4.764 4.660 -0.000 0.000 0.279 205 W C 1.270 177.732 176.519 -0.094 0.000 1.225 205 W CA -0.285 57.047 57.345 -0.022 0.000 1.233 205 W CB -1.168 28.279 29.460 -0.022 0.000 1.122 205 W HN 0.632 nan 8.180 nan 0.000 0.561 206 Y N -1.012 119.295 120.300 0.012 0.000 2.683 206 Y HA 0.530 5.079 4.550 -0.000 0.000 0.297 206 Y C 0.501 176.468 175.900 0.112 0.000 1.147 206 Y CA -1.204 56.858 58.100 -0.063 0.000 1.274 206 Y CB -1.435 36.805 38.460 -0.367 0.000 1.143 206 Y HN -0.400 nan 8.280 nan 0.000 0.527 207 T N 1.947 116.492 114.554 -0.015 0.000 2.940 207 T HA -0.053 4.297 4.350 -0.000 0.000 0.309 207 T C -0.307 174.064 174.700 -0.549 0.000 1.056 207 T CA 0.112 62.030 62.100 -0.302 0.000 1.137 207 T CB 0.330 68.913 68.868 -0.475 0.000 0.976 207 T HN 0.372 nan 8.240 nan 0.000 0.547 208 D N 1.179 121.134 120.400 -0.741 0.000 2.295 208 D HA 0.168 4.808 4.640 -0.000 0.000 0.248 208 D C -0.291 175.545 176.300 -0.774 0.000 1.154 208 D CA -0.559 52.833 54.000 -1.014 0.000 0.857 208 D CB 0.278 40.275 40.800 -1.339 0.000 1.117 208 D HN 0.400 nan 8.370 nan 0.000 0.468 209 F N 2.291 122.091 119.950 -0.251 0.000 2.639 209 F HA 0.294 4.821 4.527 -0.000 0.000 0.302 209 F C 2.084 177.783 175.800 -0.168 0.000 1.097 209 F CA -0.396 57.483 58.000 -0.200 0.000 1.294 209 F CB 0.226 39.086 39.000 -0.232 0.000 1.027 209 F HN 0.252 nan 8.300 nan 0.000 0.550 210 R N 0.377 120.841 120.500 -0.060 0.000 2.120 210 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 210 R C 2.230 178.521 176.300 -0.016 0.000 1.123 210 R CA 1.235 57.322 56.100 -0.023 0.000 0.975 210 R CB -0.353 29.929 30.300 -0.030 0.000 0.866 210 R HN 0.269 nan 8.270 nan 0.000 0.446 211 A N 0.729 123.523 122.820 -0.044 0.000 2.169 211 A HA -0.062 4.258 4.320 -0.000 0.000 0.212 211 A C 1.151 178.741 177.584 0.010 0.000 1.153 211 A CA 0.868 52.890 52.037 -0.024 0.000 0.756 211 A CB 0.074 19.043 19.000 -0.052 0.000 0.813 211 A HN 0.122 nan 8.150 nan 0.000 0.471 212 D N 0.116 120.542 120.400 0.043 0.000 2.213 212 D HA -0.010 4.629 4.640 -0.000 0.000 0.205 212 D C 1.796 178.152 176.300 0.094 0.000 0.961 212 D CA 0.693 54.743 54.000 0.084 0.000 0.853 212 D CB -0.123 40.775 40.800 0.164 0.000 0.967 212 D HN 0.505 nan 8.370 nan 0.000 0.496 213 I N 1.436 122.057 120.570 0.085 0.000 2.226 213 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 213 I C -0.701 175.481 176.117 0.109 0.000 1.100 213 I CA 1.045 62.412 61.300 0.113 0.000 1.374 213 I CB -1.293 36.777 38.000 0.117 0.000 1.057 213 I HN -0.039 nan 8.210 nan 0.000 0.413 214 P HA -0.100 nan 4.420 nan 0.000 0.228 214 P C 1.125 178.463 177.300 0.064 0.000 1.151 214 P CA 0.981 64.118 63.100 0.061 0.000 0.770 214 P CB -0.046 31.677 31.700 0.039 0.000 0.786 215 R N -0.851 119.692 120.500 0.072 0.000 2.297 215 R HA 0.178 4.518 4.340 -0.000 0.000 0.197 215 R C 0.683 177.043 176.300 0.099 0.000 0.943 215 R CA 0.025 56.166 56.100 0.069 0.000 1.038 215 R CB -0.350 29.982 30.300 0.053 0.000 0.957 215 R HN 0.314 nan 8.270 nan 0.000 0.484 216 I N 3.876 124.527 120.570 0.134 0.000 2.406 216 I HA -0.062 4.108 4.170 -0.000 0.000 0.293 216 I C 0.124 176.323 176.117 0.138 0.000 1.101 216 I CA 0.219 61.623 61.300 0.174 0.000 1.334 216 I CB 0.449 38.597 38.000 0.248 0.000 1.421 216 I HN 0.017 nan 8.210 nan 0.000 0.513 217 D N 6.334 126.807 120.400 0.122 0.000 2.788 217 D HA 0.226 4.866 4.640 -0.000 0.000 0.289 217 D C -0.288 176.071 176.300 0.098 0.000 1.340 217 D CA -0.221 53.837 54.000 0.096 0.000 0.831 217 D CB 0.176 41.019 40.800 0.073 0.000 1.103 217 D HN 0.213 nan 8.370 nan 0.000 0.476 218 V N -4.529 115.458 119.914 0.122 0.000 3.130 218 V HA 0.754 4.873 4.120 -0.000 0.000 0.310 218 V C -2.904 173.280 176.094 0.150 0.000 1.158 218 V CA -2.504 59.866 62.300 0.117 0.000 1.029 218 V CB 1.399 33.291 31.823 0.114 0.000 1.057 218 V HN -0.263 nan 8.190 nan 0.000 0.436 219 P HA 0.507 nan 4.420 nan 0.000 0.265 219 P C -0.566 176.957 177.300 0.371 0.000 1.193 219 P CA 0.614 63.851 63.100 0.229 0.000 0.765 219 P CB 0.613 32.413 31.700 0.166 0.000 0.823 220 A N 2.772 125.796 122.820 0.341 0.000 2.498 220 A HA 0.734 5.054 4.320 -0.000 0.000 0.298 220 A C -1.691 175.778 177.584 -0.192 0.000 1.075 220 A CA -0.581 51.569 52.037 0.188 0.000 0.714 220 A CB 1.236 20.367 19.000 0.217 0.000 1.299 220 A HN 0.505 nan 8.150 nan 0.000 0.407 221 L N 1.585 122.479 121.223 -0.549 0.000 2.362 221 L HA 0.796 5.136 4.340 -0.000 0.000 0.275 221 L C -1.370 175.348 176.870 -0.254 0.000 0.998 221 L CA -0.309 54.106 54.840 -0.708 0.000 0.820 221 L CB 1.294 42.553 42.059 -1.333 0.000 1.270 221 L HN 0.589 nan 8.230 nan 0.000 0.415 222 I N 6.061 126.497 120.570 -0.224 0.000 2.389 222 I HA 0.488 4.657 4.170 -0.000 0.000 0.288 222 I C -1.036 174.949 176.117 -0.221 0.000 0.999 222 I CA -0.512 60.711 61.300 -0.128 0.000 1.129 222 I CB 1.878 39.763 38.000 -0.191 0.000 1.288 222 I HN 0.561 nan 8.210 nan 0.000 0.444 223 L N 6.666 127.825 121.223 -0.106 0.000 2.408 223 L HA 0.632 4.972 4.340 -0.000 0.000 0.268 223 L C -1.547 175.310 176.870 -0.022 0.000 0.986 223 L CA -0.323 54.422 54.840 -0.158 0.000 0.820 223 L CB 2.138 44.129 42.059 -0.114 0.000 1.303 223 L HN 0.631 nan 8.230 nan 0.000 0.411 224 H N 1.597 120.557 119.070 -0.183 0.000 3.037 224 H HA 0.639 5.195 4.556 -0.000 0.000 0.355 224 H C -0.516 174.745 175.328 -0.111 0.000 1.263 224 H CA 0.019 56.009 56.048 -0.096 0.000 1.129 224 H CB 2.165 31.894 29.762 -0.055 0.000 1.861 224 H HN 0.774 nan 8.280 nan 0.000 0.546 225 G N -0.096 108.674 108.800 -0.050 0.000 2.400 225 G HA2 0.302 4.262 3.960 -0.000 0.000 0.301 225 G HA3 0.302 4.262 3.960 -0.000 0.000 0.301 225 G C 0.891 175.834 174.900 0.072 0.000 1.154 225 G CA 0.046 45.113 45.100 -0.056 0.000 0.852 225 G HN 0.733 nan 8.290 nan 0.000 0.511 226 T N -1.144 113.417 114.554 0.012 0.000 3.088 226 T HA 0.094 4.444 4.350 -0.000 0.000 0.259 226 T C 1.715 176.433 174.700 0.030 0.000 1.122 226 T CA 0.926 63.049 62.100 0.039 0.000 1.095 226 T CB 0.357 69.238 68.868 0.021 0.000 0.930 226 T HN 0.568 nan 8.240 nan 0.000 0.508 227 G N 0.761 109.562 108.800 0.003 0.000 3.434 227 G HA2 0.157 4.117 3.960 -0.000 0.000 0.258 227 G HA3 0.157 4.117 3.960 -0.000 0.000 0.258 227 G C -0.141 174.770 174.900 0.018 0.000 1.128 227 G CA -0.439 44.667 45.100 0.009 0.000 0.792 227 G HN 0.414 nan 8.290 nan 0.000 0.539 228 D N 0.695 121.122 120.400 0.045 0.000 2.358 228 D HA 0.126 4.766 4.640 -0.000 0.000 0.258 228 D C 1.312 177.638 176.300 0.043 0.000 1.223 228 D CA -0.130 53.905 54.000 0.058 0.000 0.886 228 D CB 0.754 41.636 40.800 0.137 0.000 1.120 228 D HN 0.175 nan 8.370 nan 0.000 0.482 229 R N 1.868 122.372 120.500 0.006 0.000 2.254 229 R HA 0.033 4.372 4.340 -0.000 0.000 0.195 229 R C 1.584 177.869 176.300 -0.024 0.000 0.957 229 R CA 0.475 56.573 56.100 -0.003 0.000 1.024 229 R CB 0.398 30.699 30.300 0.002 0.000 0.952 229 R HN 0.377 nan 8.270 nan 0.000 0.484 230 T N 0.658 115.150 114.554 -0.103 0.000 2.901 230 T HA 0.159 4.509 4.350 -0.000 0.000 0.252 230 T C 0.699 175.333 174.700 -0.110 0.000 1.035 230 T CA 0.670 62.665 62.100 -0.174 0.000 1.142 230 T CB 0.266 68.781 68.868 -0.588 0.000 0.869 230 T HN 0.014 nan 8.240 nan 0.000 0.442 231 L N 2.629 123.788 121.223 -0.108 0.000 2.384 231 L HA 0.394 4.734 4.340 -0.000 0.000 0.261 231 L C -2.889 174.081 176.870 0.167 0.000 1.024 231 L CA -2.209 52.664 54.840 0.055 0.000 0.899 231 L CB 1.553 43.663 42.059 0.086 0.000 1.243 231 L HN -0.087 nan 8.230 nan 0.000 0.449 232 P HA 0.080 nan 4.420 nan 0.000 0.268 232 P C 1.034 178.323 177.300 -0.020 0.000 1.204 232 P CA 0.059 63.184 63.100 0.040 0.000 0.768 232 P CB 1.298 32.992 31.700 -0.010 0.000 0.842 233 I N 2.543 123.086 120.570 -0.046 0.000 2.361 233 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 233 I C 1.203 177.238 176.117 -0.137 0.000 1.133 233 I CA 1.688 62.845 61.300 -0.238 0.000 1.413 233 I CB 0.134 38.085 38.000 -0.081 0.000 1.073 233 I HN 0.336 nan 8.210 nan 0.000 0.424 234 E N 0.623 120.789 120.200 -0.056 0.000 2.204 234 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 234 E C 1.275 177.855 176.600 -0.033 0.000 0.989 234 E CA 1.267 57.647 56.400 -0.032 0.000 0.824 234 E CB -0.300 29.386 29.700 -0.022 0.000 0.756 234 E HN 0.609 nan 8.360 nan 0.000 0.477 235 N N -0.827 117.849 118.700 -0.040 0.000 2.236 235 N HA 0.052 4.792 4.740 -0.000 0.000 0.196 235 N C 0.675 176.176 175.510 -0.016 0.000 1.114 235 N CA 0.895 53.931 53.050 -0.024 0.000 0.859 235 N CB 0.719 39.194 38.487 -0.019 0.000 0.982 235 N HN 0.212 nan 8.380 nan 0.000 0.493 236 T N -3.361 111.162 114.554 -0.051 0.000 3.216 236 T HA 0.393 4.743 4.350 -0.000 0.000 0.167 236 T C 1.934 176.640 174.700 0.010 0.000 0.905 236 T CA 0.292 62.370 62.100 -0.037 0.000 1.042 236 T CB -0.716 68.126 68.868 -0.043 0.000 1.787 236 T HN -0.102 nan 8.240 nan 0.000 0.355 237 A N 1.727 124.469 122.820 -0.129 0.000 1.917 237 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 237 A C 2.528 180.248 177.584 0.228 0.000 1.182 237 A CA 1.814 53.922 52.037 0.119 0.000 0.633 237 A CB -0.893 18.098 19.000 -0.016 0.000 0.819 237 A HN 0.584 nan 8.150 nan 0.000 0.448 238 R N -0.591 119.972 120.500 0.105 0.000 2.115 238 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 238 R C 2.072 178.390 176.300 0.030 0.000 1.111 238 R CA 1.548 57.680 56.100 0.053 0.000 0.976 238 R CB -0.479 29.836 30.300 0.026 0.000 0.870 238 R HN 0.614 nan 8.270 nan 0.000 0.445 239 V N -2.338 117.612 119.914 0.060 0.000 2.649 239 V HA -0.069 4.051 4.120 -0.000 0.000 0.248 239 V C 1.950 178.132 176.094 0.148 0.000 1.054 239 V CA 1.003 63.342 62.300 0.065 0.000 1.073 239 V CB -0.760 31.090 31.823 0.045 0.000 0.699 239 V HN 0.080 nan 8.190 nan 0.000 0.463 240 F N 1.870 121.816 119.950 -0.007 0.000 2.216 240 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 240 F C 2.393 178.210 175.800 0.028 0.000 1.085 240 F CA 1.930 59.920 58.000 -0.017 0.000 1.326 240 F CB -1.061 37.911 39.000 -0.047 0.000 1.027 240 F HN 0.402 nan 8.300 nan 0.000 0.497 241 H N -0.012 119.042 119.070 -0.026 0.000 2.423 241 H HA -0.150 4.406 4.556 -0.000 0.000 0.297 241 H C 2.390 177.636 175.328 -0.137 0.000 1.075 241 H CA 1.261 57.185 56.048 -0.205 0.000 1.342 241 H CB 0.067 29.557 29.762 -0.455 0.000 1.395 241 H HN 0.255 nan 8.280 nan 0.000 0.530 242 K N 0.382 120.727 120.400 -0.092 0.000 2.148 242 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 242 K C 2.035 178.597 176.600 -0.063 0.000 1.050 242 K CA 0.958 57.164 56.287 -0.134 0.000 0.942 242 K CB -0.001 32.457 32.500 -0.071 0.000 0.724 242 K HN 0.265 nan 8.250 nan 0.000 0.446 243 A N 0.386 123.227 122.820 0.035 0.000 2.123 243 A HA 0.073 4.393 4.320 -0.000 0.000 0.214 243 A C 0.873 178.496 177.584 0.065 0.000 1.152 243 A CA 0.347 52.427 52.037 0.072 0.000 0.728 243 A CB 0.211 19.300 19.000 0.148 0.000 0.814 243 A HN 0.288 nan 8.150 nan 0.000 0.464 244 L N 0.453 121.692 121.223 0.028 0.000 2.594 244 L HA 0.383 4.723 4.340 -0.000 0.000 0.245 244 L C -2.128 174.725 176.870 -0.028 0.000 1.460 244 L CA -1.510 53.330 54.840 0.000 0.000 0.865 244 L CB 1.584 43.597 42.059 -0.076 0.000 1.131 244 L HN -0.053 nan 8.230 nan 0.000 0.506 245 P HA -0.092 nan 4.420 nan 0.000 0.226 245 P C 0.988 178.257 177.300 -0.052 0.000 1.153 245 P CA 1.036 64.005 63.100 -0.218 0.000 0.777 245 P CB 0.292 31.869 31.700 -0.205 0.000 0.794 246 S N -1.012 114.702 115.700 0.023 0.000 2.522 246 S HA 0.201 4.671 4.470 -0.000 0.000 0.227 246 S C 1.229 175.901 174.600 0.120 0.000 0.986 246 S CA -0.078 58.164 58.200 0.069 0.000 0.929 246 S CB -0.804 62.434 63.200 0.065 0.000 0.769 246 S HN 0.182 nan 8.310 nan 0.000 0.529 247 A N 1.714 124.618 122.820 0.140 0.000 2.407 247 A HA 0.405 4.725 4.320 -0.000 0.000 0.248 247 A C 0.252 177.894 177.584 0.097 0.000 1.082 247 A CA -0.481 51.615 52.037 0.098 0.000 0.785 247 A CB 0.051 19.049 19.000 -0.004 0.000 1.020 247 A HN 0.583 nan 8.150 nan 0.000 0.489 248 E N 0.181 120.390 120.200 0.015 0.000 2.373 248 E HA 0.315 4.665 4.350 -0.000 0.000 0.267 248 E C -1.490 175.030 176.600 -0.133 0.000 1.032 248 E CA -0.024 56.365 56.400 -0.018 0.000 0.889 248 E CB 0.403 30.102 29.700 -0.002 0.000 0.984 248 E HN 0.555 nan 8.360 nan 0.000 0.425 249 Y N 3.886 124.009 120.300 -0.296 0.000 2.373 249 Y HA 0.455 5.005 4.550 -0.000 0.000 0.336 249 Y C -1.704 174.068 175.900 -0.213 0.000 0.979 249 Y CA -0.726 57.129 58.100 -0.408 0.000 1.080 249 Y CB 1.395 39.374 38.460 -0.802 0.000 1.190 249 Y HN 0.307 nan 8.280 nan 0.000 0.446 250 V N 5.985 125.485 119.914 -0.690 0.000 2.638 250 V HA 0.404 4.524 4.120 -0.000 0.000 0.306 250 V C -0.952 174.819 176.094 -0.538 0.000 1.052 250 V CA -0.955 61.080 62.300 -0.442 0.000 0.885 250 V CB 1.900 33.579 31.823 -0.239 0.000 0.999 250 V HN 0.751 nan 8.190 nan 0.000 0.424 251 E N 2.836 122.841 120.200 -0.325 0.000 2.166 251 E HA 0.553 4.903 4.350 -0.000 0.000 0.275 251 E C -1.290 175.247 176.600 -0.105 0.000 0.941 251 E CA -0.680 55.605 56.400 -0.193 0.000 0.784 251 E CB 2.650 32.310 29.700 -0.066 0.000 1.115 251 E HN 0.428 nan 8.360 nan 0.000 0.399 252 V N 3.229 123.087 119.914 -0.093 0.000 2.318 252 V HA 0.079 4.199 4.120 -0.000 0.000 0.271 252 V C 0.065 176.108 176.094 -0.085 0.000 1.030 252 V CA -0.637 61.612 62.300 -0.084 0.000 0.844 252 V CB 0.960 32.712 31.823 -0.120 0.000 1.015 252 V HN 0.637 nan 8.190 nan 0.000 0.460 253 E N 3.857 124.036 120.200 -0.034 0.000 2.415 253 E HA 0.381 4.730 4.350 -0.000 0.000 0.260 253 E C 1.261 177.847 176.600 -0.024 0.000 1.016 253 E CA 1.338 57.730 56.400 -0.015 0.000 0.924 253 E CB 0.394 30.104 29.700 0.016 0.000 0.961 253 E HN 0.935 nan 8.360 nan 0.000 0.459 254 G N 2.742 111.524 108.800 -0.031 0.000 2.184 254 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.264 254 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.264 254 G C 0.435 175.269 174.900 -0.110 0.000 0.975 254 G CA 0.208 45.299 45.100 -0.015 0.000 0.642 254 G HN 0.914 nan 8.290 nan 0.000 0.536 255 A N 1.163 123.784 122.820 -0.332 0.000 2.407 255 A HA 0.724 5.043 4.320 -0.000 0.000 0.248 255 A C -0.814 176.628 177.584 -0.236 0.000 1.082 255 A CA -0.273 51.379 52.037 -0.642 0.000 0.785 255 A CB 0.831 19.337 19.000 -0.824 0.000 1.020 255 A HN 0.315 nan 8.150 nan 0.000 0.489 256 P HA 0.176 nan 4.420 nan 0.000 0.306 256 P C 0.248 177.482 177.300 -0.111 0.000 1.309 256 P CA -0.118 62.949 63.100 -0.056 0.000 0.759 256 P CB 0.647 32.363 31.700 0.026 0.000 1.314 257 H N -0.472 118.441 119.070 -0.261 0.000 2.357 257 H HA 0.019 4.575 4.556 -0.000 0.000 0.301 257 H C 1.528 176.578 175.328 -0.464 0.000 1.082 257 H CA 2.164 57.990 56.048 -0.370 0.000 1.342 257 H CB -0.940 28.564 29.762 -0.431 0.000 1.389 257 H HN 0.501 nan 8.280 nan 0.000 0.511 258 G N 0.961 109.305 108.800 -0.760 0.000 3.574 258 G HA2 0.151 4.111 3.960 -0.000 0.000 0.262 258 G HA3 0.151 4.111 3.960 -0.000 0.000 0.262 258 G C 1.206 176.011 174.900 -0.159 0.000 1.231 258 G CA 0.116 44.720 45.100 -0.828 0.000 1.608 258 G HN 0.593 nan 8.290 nan 0.000 0.628 259 L N -2.160 118.962 121.223 -0.168 0.000 2.552 259 L HA 0.286 4.626 4.340 -0.000 0.000 0.227 259 L C 1.907 178.753 176.870 -0.041 0.000 1.146 259 L CA 0.259 55.082 54.840 -0.029 0.000 0.858 259 L CB -0.240 41.756 42.059 -0.105 0.000 0.969 259 L HN 0.172 nan 8.230 nan 0.000 0.451 260 L N -0.857 120.230 121.223 -0.227 0.000 2.131 260 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 260 L C 2.490 179.355 176.870 -0.009 0.000 1.092 260 L CA 1.750 56.461 54.840 -0.215 0.000 0.759 260 L CB -0.560 41.184 42.059 -0.526 0.000 0.903 260 L HN 0.621 nan 8.230 nan 0.000 0.435 261 W N 0.902 122.162 121.300 -0.068 0.000 2.644 261 W HA -0.115 4.545 4.660 -0.000 0.000 0.279 261 W C 2.613 179.119 176.519 -0.022 0.000 1.164 261 W CA 1.542 58.868 57.345 -0.032 0.000 1.457 261 W CB -0.107 29.345 29.460 -0.012 0.000 1.087 261 W HN 0.250 nan 8.180 nan 0.000 0.573 262 T N -1.770 112.951 114.554 0.279 0.000 2.821 262 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 262 T C 0.538 175.185 174.700 -0.089 0.000 1.046 262 T CA 1.373 63.568 62.100 0.158 0.000 1.139 262 T CB -0.630 68.427 68.868 0.316 0.000 0.871 262 T HN 0.120 nan 8.240 nan 0.000 0.454 263 H N 0.158 119.206 119.070 -0.038 0.000 2.534 263 H HA 0.759 5.315 4.556 -0.000 0.000 0.250 263 H C 1.491 176.768 175.328 -0.086 0.000 1.256 263 H CA -0.138 55.875 56.048 -0.058 0.000 1.000 263 H CB 0.130 29.871 29.762 -0.036 0.000 1.801 263 H HN 0.406 nan 8.280 nan 0.000 0.569 264 A N 0.365 123.132 122.820 -0.088 0.000 1.902 264 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 264 A C 2.116 179.655 177.584 -0.075 0.000 1.181 264 A CA 1.383 53.355 52.037 -0.109 0.000 0.623 264 A CB 0.080 18.933 19.000 -0.245 0.000 0.818 264 A HN 0.375 nan 8.150 nan 0.000 0.443 265 E N 0.064 120.209 120.200 -0.092 0.000 2.077 265 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 265 E C 1.936 178.524 176.600 -0.021 0.000 0.989 265 E CA 1.551 57.914 56.400 -0.061 0.000 0.800 265 E CB -0.329 29.328 29.700 -0.071 0.000 0.746 265 E HN 0.724 nan 8.360 nan 0.000 0.452 266 E N 0.488 120.691 120.200 0.005 0.000 2.077 266 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 266 E C 2.254 178.865 176.600 0.018 0.000 0.989 266 E CA 0.766 57.183 56.400 0.029 0.000 0.800 266 E CB -0.322 29.430 29.700 0.087 0.000 0.746 266 E HN 0.020 nan 8.360 nan 0.000 0.452 267 V N 1.636 121.562 119.914 0.021 0.000 2.358 267 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 267 V C 1.697 177.802 176.094 0.019 0.000 1.047 267 V CA 1.795 64.105 62.300 0.016 0.000 1.035 267 V CB -0.525 31.311 31.823 0.022 0.000 0.658 267 V HN 0.268 nan 8.190 nan 0.000 0.452 268 N N 0.643 119.350 118.700 0.011 0.000 2.142 268 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 268 N C 2.082 177.600 175.510 0.014 0.000 1.023 268 N CA 2.088 55.145 53.050 0.012 0.000 0.852 268 N CB -0.785 37.700 38.487 -0.003 0.000 0.998 268 N HN 0.709 nan 8.380 nan 0.000 0.424 269 T N -1.249 113.311 114.554 0.010 0.000 2.746 269 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 269 T C 2.016 176.732 174.700 0.026 0.000 1.039 269 T CA 1.346 63.455 62.100 0.016 0.000 1.142 269 T CB -0.489 68.385 68.868 0.010 0.000 0.866 269 T HN 0.176 nan 8.240 nan 0.000 0.444 270 A N 1.469 124.300 122.820 0.019 0.000 1.898 270 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 270 A C 2.329 179.945 177.584 0.054 0.000 1.181 270 A CA 1.419 53.469 52.037 0.022 0.000 0.620 270 A CB -0.908 18.083 19.000 -0.014 0.000 0.819 270 A HN 0.448 nan 8.150 nan 0.000 0.442 271 L N -0.346 120.905 121.223 0.046 0.000 2.046 271 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 271 L C 2.240 179.156 176.870 0.076 0.000 1.077 271 L CA 1.695 56.579 54.840 0.073 0.000 0.747 271 L CB -0.415 41.667 42.059 0.038 0.000 0.896 271 L HN 0.386 nan 8.230 nan 0.000 0.432 272 L N -0.996 120.248 121.223 0.035 0.000 2.156 272 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 272 L C 2.586 179.492 176.870 0.061 0.000 1.095 272 L CA 0.873 55.729 54.840 0.026 0.000 0.770 272 L CB -0.693 41.392 42.059 0.043 0.000 0.914 272 L HN 0.361 nan 8.230 nan 0.000 0.439 273 A N -0.150 122.716 122.820 0.077 0.000 1.898 273 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 273 A C 2.132 179.786 177.584 0.117 0.000 1.181 273 A CA 1.386 53.473 52.037 0.083 0.000 0.620 273 A CB -0.733 18.313 19.000 0.077 0.000 0.819 273 A HN 0.411 nan 8.150 nan 0.000 0.442 274 F N 0.680 120.623 119.950 -0.011 0.000 2.134 274 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 274 F C 1.748 177.540 175.800 -0.012 0.000 1.097 274 F CA 1.470 59.463 58.000 -0.013 0.000 1.264 274 F CB -0.278 38.706 39.000 -0.027 0.000 1.001 274 F HN 0.121 nan 8.300 nan 0.000 0.479 275 L N -0.093 121.038 121.223 -0.154 0.000 2.362 275 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 275 L C 2.511 179.324 176.870 -0.095 0.000 1.134 275 L CA 0.799 55.485 54.840 -0.258 0.000 0.807 275 L CB -1.003 40.901 42.059 -0.257 0.000 0.927 275 L HN 0.252 nan 8.230 nan 0.000 0.447 276 A N -0.396 122.408 122.820 -0.028 0.000 2.167 276 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 276 A C 1.224 178.786 177.584 -0.036 0.000 1.151 276 A CA 0.492 52.537 52.037 0.014 0.000 0.735 276 A CB -0.117 18.905 19.000 0.037 0.000 0.802 276 A HN 0.251 nan 8.150 nan 0.000 0.467 277 K N 0.000 120.339 120.400 -0.102 0.000 2.780 277 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 277 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 277 K CB 0.000 32.443 32.500 -0.094 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543