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 2wdn_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.310 177.300 0.017 0.000 1.155 2 P CA 0.000 63.118 63.100 0.031 0.000 0.800 2 P CB 0.000 31.715 31.700 0.025 0.000 0.726 3 L N -0.812 120.419 121.223 0.014 0.000 1.472 3 L HA 0.009 4.349 4.340 0.000 0.000 0.502 3 L C -1.112 175.738 176.870 -0.033 0.000 0.761 3 L CA 1.905 56.741 54.840 -0.006 0.000 2.594 3 L CB -0.778 41.274 42.059 -0.011 0.000 1.065 3 L HN 0.574 nan 8.230 nan 0.000 0.597 4 D N -0.329 120.050 120.400 -0.036 0.000 2.734 4 D HA 0.577 5.217 4.640 0.000 0.000 0.224 4 D C -0.552 175.717 176.300 -0.051 0.000 1.222 4 D CA 0.365 54.323 54.000 -0.071 0.000 0.761 4 D CB 1.863 42.615 40.800 -0.080 0.000 1.569 4 D HN 0.282 nan 8.370 nan 0.000 0.477 5 V N -2.550 117.319 119.914 -0.075 0.000 3.226 5 V HA 0.849 4.969 4.120 0.000 0.000 0.304 5 V C 1.581 177.649 176.094 -0.044 0.000 1.336 5 V CA -0.204 62.075 62.300 -0.036 0.000 1.066 5 V CB 0.770 32.599 31.823 0.010 0.000 1.087 5 V HN 0.927 nan 8.190 nan 0.000 0.451 6 A N 0.248 123.064 122.820 -0.006 0.000 1.882 6 A HA -0.175 4.145 4.320 0.000 0.000 0.220 6 A C 1.885 179.474 177.584 0.009 0.000 1.253 6 A CA 2.888 54.929 52.037 0.007 0.000 0.664 6 A CB -1.238 17.776 19.000 0.024 0.000 0.838 6 A HN 1.036 nan 8.150 nan 0.000 0.460 7 L N -1.059 120.188 121.223 0.040 0.000 1.990 7 L HA -0.301 4.039 4.340 0.000 0.000 0.213 7 L C 2.721 179.474 176.870 -0.195 0.000 1.072 7 L CA 2.288 57.171 54.840 0.072 0.000 0.755 7 L CB -0.665 41.609 42.059 0.359 0.000 0.889 7 L HN 0.463 nan 8.230 nan 0.000 0.432 8 K N -0.552 119.573 120.400 -0.459 0.000 2.000 8 K HA -0.234 4.086 4.320 0.000 0.000 0.218 8 K C 2.269 178.883 176.600 0.024 0.000 1.053 8 K CA 1.561 57.561 56.287 -0.478 0.000 0.946 8 K CB -0.247 32.012 32.500 -0.401 0.000 0.723 8 K HN 0.203 nan 8.250 nan 0.000 0.446 9 R N 1.221 121.720 120.500 -0.001 0.000 2.103 9 R HA -0.167 4.173 4.340 0.000 0.000 0.234 9 R C 2.231 178.581 176.300 0.083 0.000 1.132 9 R CA 1.459 57.593 56.100 0.057 0.000 0.925 9 R CB -0.721 29.581 30.300 0.003 0.000 0.842 9 R HN 0.092 nan 8.270 nan 0.000 0.430 10 K N 0.117 120.550 120.400 0.054 0.000 2.304 10 K HA -0.223 4.097 4.320 0.000 0.000 0.204 10 K C 1.853 178.514 176.600 0.102 0.000 1.044 10 K CA 1.363 57.693 56.287 0.072 0.000 0.932 10 K CB -0.422 32.131 32.500 0.088 0.000 0.735 10 K HN 0.256 nan 8.250 nan 0.000 0.468 11 Y N -0.906 119.356 120.300 -0.063 0.000 2.190 11 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 11 Y C 1.329 177.099 175.900 -0.217 0.000 1.115 11 Y CA 1.300 59.298 58.100 -0.170 0.000 1.107 11 Y CB -0.558 37.674 38.460 -0.380 0.000 1.033 11 Y HN 0.072 nan 8.280 nan 0.000 0.502 12 Y N 1.699 121.845 120.300 -0.256 0.000 2.639 12 Y HA -0.018 4.532 4.550 0.000 0.000 0.297 12 Y C 0.360 176.134 175.900 -0.210 0.000 1.151 12 Y CA 0.977 58.880 58.100 -0.327 0.000 1.335 12 Y CB -0.578 37.775 38.460 -0.178 0.000 0.994 12 Y HN 0.356 nan 8.280 nan 0.000 0.548 13 E N -0.707 119.479 120.200 -0.024 0.000 3.666 13 E HA 0.409 4.759 4.350 0.000 0.000 0.230 13 E C -0.128 176.458 176.600 -0.024 0.000 1.235 13 E CA -0.049 56.339 56.400 -0.020 0.000 1.096 13 E CB 0.708 30.411 29.700 0.005 0.000 1.287 13 E HN 0.269 nan 8.360 nan 0.000 0.406 14 E N 0.096 120.268 120.200 -0.048 0.000 2.001 14 E HA -0.119 4.231 4.350 0.000 0.000 0.272 14 E C 0.337 176.919 176.600 -0.029 0.000 1.061 14 E CA 0.892 57.280 56.400 -0.020 0.000 1.976 14 E CB -0.774 28.932 29.700 0.009 0.000 3.203 14 E HN 0.071 nan 8.360 nan 0.000 1.063 15 V N 2.157 122.047 119.914 -0.040 0.000 2.283 15 V HA -0.029 4.091 4.120 0.000 0.000 0.243 15 V C 2.464 178.474 176.094 -0.141 0.000 1.039 15 V CA 1.851 64.137 62.300 -0.024 0.000 1.016 15 V CB -0.714 31.161 31.823 0.085 0.000 0.650 15 V HN 0.249 nan 8.190 nan 0.000 0.449 16 R N 0.656 120.909 120.500 -0.412 0.000 2.133 16 R HA -0.165 4.175 4.340 0.000 0.000 0.245 16 R C 0.306 176.476 176.300 -0.217 0.000 1.137 16 R CA 2.739 58.521 56.100 -0.530 0.000 0.947 16 R CB -1.978 27.881 30.300 -0.735 0.000 0.865 16 R HN 0.485 nan 8.270 nan 0.000 0.437 17 P HA -0.113 nan 4.420 nan 0.000 0.213 17 P C 0.955 178.256 177.300 0.002 0.000 1.169 17 P CA 1.112 64.181 63.100 -0.052 0.000 0.885 17 P CB -0.215 31.457 31.700 -0.047 0.000 0.779 18 E N -0.041 120.160 120.200 0.002 0.000 2.401 18 E HA -0.171 4.179 4.350 0.000 0.000 0.204 18 E C 1.919 178.566 176.600 0.078 0.000 1.036 18 E CA 1.036 57.453 56.400 0.028 0.000 0.856 18 E CB -1.044 28.672 29.700 0.027 0.000 0.770 18 E HN 0.248 nan 8.360 nan 0.000 0.527 19 L N -0.723 120.574 121.223 0.122 0.000 2.200 19 L HA 0.074 4.414 4.340 0.000 0.000 0.200 19 L C 2.332 179.450 176.870 0.413 0.000 1.072 19 L CA 0.545 55.564 54.840 0.298 0.000 0.787 19 L CB -0.306 41.918 42.059 0.274 0.000 0.957 19 L HN 0.142 nan 8.230 nan 0.000 0.459 20 I N -0.166 120.597 120.570 0.322 0.000 2.264 20 I HA -0.307 3.863 4.170 0.000 0.000 0.248 20 I C 2.846 179.054 176.117 0.153 0.000 1.111 20 I CA 1.012 62.517 61.300 0.342 0.000 1.382 20 I CB -0.574 37.527 38.000 0.168 0.000 1.060 20 I HN 0.346 nan 8.210 nan 0.000 0.418 21 R N 2.096 122.653 120.500 0.094 0.000 2.088 21 R HA -0.178 4.162 4.340 0.000 0.000 0.232 21 R C 2.320 178.605 176.300 -0.025 0.000 1.136 21 R CA 1.817 57.932 56.100 0.024 0.000 0.926 21 R CB -0.427 29.880 30.300 0.013 0.000 0.837 21 R HN 0.322 nan 8.270 nan 0.000 0.429 22 R N -0.549 119.930 120.500 -0.036 0.000 2.151 22 R HA -0.116 4.224 4.340 0.000 0.000 0.220 22 R C 2.426 178.546 176.300 -0.300 0.000 1.120 22 R CA 2.017 57.993 56.100 -0.207 0.000 0.882 22 R CB -0.797 29.319 30.300 -0.306 0.000 0.806 22 R HN 0.242 nan 8.270 nan 0.000 0.440 23 F N 0.473 120.316 119.950 -0.179 0.000 2.641 23 F HA 0.089 4.616 4.527 0.000 0.000 0.298 23 F C 1.422 176.916 175.800 -0.511 0.000 1.146 23 F CA 0.911 58.674 58.000 -0.395 0.000 1.464 23 F CB -0.342 38.296 39.000 -0.603 0.000 1.101 23 F HN 0.458 nan 8.300 nan 0.000 0.585 24 G N -0.177 108.493 108.800 -0.215 0.000 2.272 24 G HA2 -0.331 3.629 3.960 0.000 0.000 0.280 24 G HA3 -0.331 3.629 3.960 0.000 0.000 0.280 24 G C -0.150 174.674 174.900 -0.127 0.000 1.067 24 G CA -0.521 44.498 45.100 -0.136 0.000 0.902 24 G HN 0.323 nan 8.290 nan 0.000 0.500 25 Y N -0.568 119.785 120.300 0.087 0.000 2.511 25 Y HA 0.298 4.848 4.550 0.000 0.000 0.347 25 Y C 1.684 177.612 175.900 0.048 0.000 1.257 25 Y CA 0.182 58.322 58.100 0.066 0.000 1.469 25 Y CB 0.492 38.986 38.460 0.055 0.000 1.353 25 Y HN 0.242 nan 8.280 nan 0.000 0.617 26 Q N 0.526 120.461 119.800 0.226 0.000 2.339 26 Q HA 0.126 4.466 4.340 0.000 0.000 0.193 26 Q C -0.043 176.039 176.000 0.136 0.000 0.998 26 Q CA 0.315 56.205 55.803 0.144 0.000 0.847 26 Q CB -0.498 28.313 28.738 0.122 0.000 0.988 26 Q HN 0.648 nan 8.270 nan 0.000 0.558 27 N N 1.466 120.262 118.700 0.160 0.000 2.479 27 N HA 0.000 4.740 4.740 0.000 0.000 0.257 27 N C 0.951 176.490 175.510 0.048 0.000 1.232 27 N CA 0.097 53.250 53.050 0.171 0.000 0.920 27 N CB 1.262 39.947 38.487 0.330 0.000 1.105 27 N HN -0.042 nan 8.380 nan 0.000 0.444 28 V N 0.757 120.571 119.914 -0.167 0.000 3.383 28 V HA -0.113 4.007 4.120 0.000 0.000 0.272 28 V C 0.768 176.526 176.094 -0.560 0.000 1.181 28 V CA 1.100 63.148 62.300 -0.420 0.000 1.171 28 V CB -1.118 30.352 31.823 -0.589 0.000 0.800 28 V HN 0.690 nan 8.190 nan 0.000 0.515 29 W N -0.825 120.483 121.300 0.013 0.000 2.893 29 W HA 0.214 4.874 4.660 0.000 0.000 0.253 29 W C 2.084 178.587 176.519 -0.025 0.000 1.171 29 W CA 0.015 57.364 57.345 0.006 0.000 1.480 29 W CB -0.148 29.327 29.460 0.026 0.000 0.963 29 W HN 0.084 nan 8.180 nan 0.000 0.637 30 E N 1.306 121.635 120.200 0.215 0.000 2.455 30 E HA -0.132 4.218 4.350 0.000 0.000 0.202 30 E C 0.476 177.053 176.600 -0.039 0.000 1.045 30 E CA 0.364 56.866 56.400 0.169 0.000 0.872 30 E CB 0.124 29.976 29.700 0.253 0.000 0.792 30 E HN -0.015 nan 8.360 nan 0.000 0.542 31 V N 1.340 121.079 119.914 -0.293 0.000 2.743 31 V HA 0.258 4.378 4.120 0.000 0.000 0.301 31 V C -2.399 173.466 176.094 -0.383 0.000 1.057 31 V CA -2.333 59.492 62.300 -0.791 0.000 1.006 31 V CB 1.576 33.032 31.823 -0.612 0.000 1.024 31 V HN 0.040 nan 8.190 nan 0.000 0.473 32 P HA 0.350 nan 4.420 nan 0.000 0.271 32 P C -1.057 176.253 177.300 0.016 0.000 1.233 32 P CA 0.162 63.181 63.100 -0.133 0.000 0.764 32 P CB 0.567 32.191 31.700 -0.127 0.000 0.825 33 R N 2.299 122.805 120.500 0.009 0.000 3.151 33 R HA 0.674 5.014 4.340 0.000 0.000 0.231 33 R C -0.632 175.596 176.300 -0.120 0.000 1.511 33 R CA -0.888 55.206 56.100 -0.009 0.000 1.047 33 R CB 0.700 31.045 30.300 0.075 0.000 1.565 33 R HN 0.294 nan 8.270 nan 0.000 0.513 34 L N 1.657 122.775 121.223 -0.175 0.000 2.316 34 L HA 0.380 4.720 4.340 0.000 0.000 0.280 34 L C 0.549 177.327 176.870 -0.154 0.000 1.006 34 L CA -0.324 54.365 54.840 -0.251 0.000 0.836 34 L CB 1.760 43.481 42.059 -0.564 0.000 1.221 34 L HN 0.667 nan 8.230 nan 0.000 0.418 35 E N 3.161 123.298 120.200 -0.104 0.000 2.004 35 E HA -0.072 4.278 4.350 0.000 0.000 0.192 35 E C 0.103 176.651 176.600 -0.087 0.000 0.987 35 E CA 1.086 57.450 56.400 -0.062 0.000 0.822 35 E CB 0.313 29.990 29.700 -0.038 0.000 0.779 35 E HN 0.583 nan 8.360 nan 0.000 0.458 36 K N -1.072 119.268 120.400 -0.101 0.000 2.466 36 K HA 0.555 4.875 4.320 0.000 0.000 0.277 36 K C -1.211 175.312 176.600 -0.129 0.000 1.039 36 K CA -0.784 55.436 56.287 -0.111 0.000 0.904 36 K CB 2.092 34.545 32.500 -0.078 0.000 1.506 36 K HN -0.099 nan 8.250 nan 0.000 0.441 37 V N 1.461 121.290 119.914 -0.142 0.000 2.658 37 V HA 0.181 4.301 4.120 0.000 0.000 0.259 37 V C -1.065 174.916 176.094 -0.189 0.000 0.933 37 V CA -0.858 61.345 62.300 -0.162 0.000 0.871 37 V CB 1.311 33.005 31.823 -0.214 0.000 1.062 37 V HN 0.558 nan 8.190 nan 0.000 0.479 38 V N 5.635 125.469 119.914 -0.134 0.000 2.389 38 V HA 0.375 4.495 4.120 0.000 0.000 0.264 38 V C 0.191 176.205 176.094 -0.134 0.000 1.049 38 V CA -0.192 62.031 62.300 -0.129 0.000 0.932 38 V CB 1.191 32.962 31.823 -0.086 0.000 1.011 38 V HN 0.736 nan 8.190 nan 0.000 0.475 39 I N 4.843 125.305 120.570 -0.180 0.000 2.440 39 I HA 0.598 4.768 4.170 0.000 0.000 0.294 39 I C -0.302 175.754 176.117 -0.101 0.000 0.995 39 I CA 0.377 61.585 61.300 -0.153 0.000 1.306 39 I CB 1.265 39.117 38.000 -0.246 0.000 1.407 39 I HN 0.624 nan 8.210 nan 0.000 0.501 40 N N 4.701 123.363 118.700 -0.063 0.000 2.329 40 N HA 0.447 5.187 4.740 0.000 0.000 0.282 40 N C -1.864 173.626 175.510 -0.034 0.000 1.198 40 N CA -0.521 52.498 53.050 -0.051 0.000 0.790 40 N CB 2.274 40.731 38.487 -0.048 0.000 1.579 40 N HN 0.805 nan 8.380 nan 0.000 0.475 41 Q N 0.585 120.364 119.800 -0.035 0.000 2.285 41 Q HA 0.369 4.709 4.340 0.000 0.000 0.269 41 Q C 0.440 176.418 176.000 -0.037 0.000 1.030 41 Q CA -0.838 54.948 55.803 -0.028 0.000 0.788 41 Q CB 2.162 30.886 28.738 -0.023 0.000 1.266 41 Q HN 0.849 nan 8.270 nan 0.000 0.438 42 G N 2.078 110.853 108.800 -0.042 0.000 2.417 42 G HA2 -0.014 3.946 3.960 0.000 0.000 0.212 42 G HA3 -0.014 3.946 3.960 0.000 0.000 0.212 42 G C 0.875 175.738 174.900 -0.061 0.000 1.187 42 G CA 0.423 45.488 45.100 -0.059 0.000 0.804 42 G HN 0.499 nan 8.290 nan 0.000 0.534 43 L N -0.532 120.659 121.223 -0.054 0.000 3.678 43 L HA -0.232 4.108 4.340 0.000 0.000 0.054 43 L C 2.036 178.866 176.870 -0.066 0.000 4.327 43 L CA 2.532 57.343 54.840 -0.049 0.000 0.630 43 L CB -2.071 39.964 42.059 -0.040 0.000 3.502 43 L HN 1.580 nan 8.230 nan 0.000 0.905 44 G N 0.134 108.885 108.800 -0.081 0.000 2.132 44 G HA2 -0.208 3.752 3.960 0.000 0.000 0.234 44 G HA3 -0.208 3.752 3.960 0.000 0.000 0.234 44 G C 0.078 174.940 174.900 -0.064 0.000 0.989 44 G CA 0.604 45.641 45.100 -0.105 0.000 0.676 44 G HN 0.567 nan 8.290 nan 0.000 0.522 45 E N 0.107 120.280 120.200 -0.045 0.000 2.267 45 E HA 0.725 5.075 4.350 0.000 0.000 0.248 45 E C 0.036 176.624 176.600 -0.020 0.000 0.899 45 E CA -0.004 56.380 56.400 -0.028 0.000 0.764 45 E CB 0.841 30.526 29.700 -0.024 0.000 1.227 45 E HN 1.045 nan 8.360 nan 0.000 0.421 46 A N 4.678 127.490 122.820 -0.013 0.000 3.214 46 A HA 0.264 4.584 4.320 0.000 0.000 0.203 46 A C 0.173 177.757 177.584 -0.001 0.000 0.960 46 A CA -0.532 51.500 52.037 -0.008 0.000 1.113 46 A CB 0.182 19.177 19.000 -0.008 0.000 1.280 46 A HN 0.239 nan 8.150 nan 0.000 0.573 47 K N 0.384 120.784 120.400 -0.001 0.000 3.283 47 K HA 0.556 4.876 4.320 0.000 0.000 0.249 47 K C 0.133 176.734 176.600 0.002 0.000 1.008 47 K CA -0.247 56.042 56.287 0.003 0.000 1.687 47 K CB -0.570 31.933 32.500 0.005 0.000 2.788 47 K HN 0.379 nan 8.250 nan 0.000 0.849 48 E N 0.608 120.810 120.200 0.002 0.000 2.405 48 E HA 0.119 4.469 4.350 0.000 0.000 0.253 48 E C -0.073 176.527 176.600 -0.000 0.000 1.257 48 E CA 0.242 56.643 56.400 0.002 0.000 0.960 48 E CB 0.343 30.044 29.700 0.003 0.000 1.077 48 E HN 0.517 nan 8.360 nan 0.000 0.512 49 D N -1.107 119.292 120.400 -0.000 0.000 4.059 49 D HA -0.241 4.399 4.640 0.000 0.000 0.203 49 D C -0.964 175.334 176.300 -0.002 0.000 1.123 49 D CA 2.439 56.438 54.000 -0.001 0.000 2.357 49 D CB -0.822 39.976 40.800 -0.002 0.000 1.180 49 D HN 0.637 nan 8.370 nan 0.000 0.422 50 A N -1.219 121.600 122.820 -0.003 0.000 1.819 50 A HA 0.461 4.781 4.320 0.000 0.000 0.279 50 A C -0.362 177.219 177.584 -0.005 0.000 1.037 50 A CA -0.308 51.727 52.037 -0.003 0.000 0.917 50 A CB 0.601 19.599 19.000 -0.004 0.000 1.193 50 A HN 0.103 nan 8.150 nan 0.000 0.343 51 R N 2.010 122.507 120.500 -0.005 0.000 2.535 51 R HA 0.079 4.419 4.340 0.000 0.000 0.233 51 R C 0.788 177.084 176.300 -0.007 0.000 1.202 51 R CA -0.279 55.818 56.100 -0.006 0.000 1.205 51 R CB -0.585 29.712 30.300 -0.006 0.000 1.153 51 R HN 0.696 nan 8.270 nan 0.000 0.512 52 I N 1.232 121.798 120.570 -0.006 0.000 3.330 52 I HA -0.103 4.067 4.170 0.000 0.000 0.299 52 I C 0.935 177.047 176.117 -0.008 0.000 1.142 52 I CA 0.071 61.367 61.300 -0.006 0.000 1.406 52 I CB -0.908 37.089 38.000 -0.006 0.000 1.085 52 I HN -0.027 nan 8.210 nan 0.000 0.589 53 L N 2.215 123.433 121.223 -0.009 0.000 2.974 53 L HA 0.042 4.382 4.340 0.000 0.000 0.250 53 L C 1.679 178.542 176.870 -0.011 0.000 1.376 53 L CA 0.629 55.463 54.840 -0.011 0.000 1.170 53 L CB -0.550 41.502 42.059 -0.012 0.000 1.577 53 L HN 0.354 nan 8.230 nan 0.000 0.429 54 E N -0.564 119.630 120.200 -0.010 0.000 2.435 54 E HA -0.120 4.230 4.350 0.000 0.000 0.195 54 E C 1.673 178.267 176.600 -0.010 0.000 1.029 54 E CA -0.076 56.317 56.400 -0.010 0.000 0.865 54 E CB 0.522 30.217 29.700 -0.008 0.000 0.833 54 E HN 0.311 nan 8.360 nan 0.000 0.510 55 K N 1.419 121.813 120.400 -0.009 0.000 2.001 55 K HA -0.171 4.149 4.320 0.000 0.000 0.223 55 K C 1.775 178.370 176.600 -0.009 0.000 1.055 55 K CA 1.802 58.084 56.287 -0.009 0.000 0.965 55 K CB -0.471 32.023 32.500 -0.010 0.000 0.730 55 K HN 0.107 nan 8.250 nan 0.000 0.449 56 A N -0.067 122.747 122.820 -0.010 0.000 2.235 56 A HA 0.153 4.473 4.320 0.000 0.000 0.208 56 A C 2.060 179.635 177.584 -0.015 0.000 1.172 56 A CA 1.423 53.454 52.037 -0.010 0.000 0.786 56 A CB -0.287 18.707 19.000 -0.009 0.000 0.804 56 A HN 0.413 nan 8.150 nan 0.000 0.479 57 A N 0.313 123.124 122.820 -0.015 0.000 1.874 57 A HA -0.048 4.272 4.320 0.000 0.000 0.214 57 A C 2.130 179.703 177.584 -0.019 0.000 1.189 57 A CA 1.596 53.622 52.037 -0.019 0.000 0.615 57 A CB -0.351 18.639 19.000 -0.016 0.000 0.830 57 A HN 0.614 nan 8.150 nan 0.000 0.443 58 Q N -0.143 119.649 119.800 -0.014 0.000 2.165 58 Q HA 0.026 4.366 4.340 0.000 0.000 0.197 58 Q C 1.708 177.701 176.000 -0.011 0.000 0.952 58 Q CA 1.388 57.184 55.803 -0.011 0.000 0.848 58 Q CB -0.708 28.026 28.738 -0.007 0.000 0.931 58 Q HN 0.715 nan 8.270 nan 0.000 0.470 59 E N 0.525 120.720 120.200 -0.008 0.000 2.219 59 E HA -0.218 4.132 4.350 0.000 0.000 0.198 59 E C 1.641 178.232 176.600 -0.015 0.000 0.998 59 E CA 1.043 57.441 56.400 -0.003 0.000 0.818 59 E CB -0.055 29.646 29.700 0.002 0.000 0.741 59 E HN 0.431 nan 8.360 nan 0.000 0.477 60 L N 0.777 121.984 121.223 -0.026 0.000 2.007 60 L HA -0.039 4.301 4.340 0.000 0.000 0.205 60 L C 2.451 179.293 176.870 -0.048 0.000 1.073 60 L CA 2.037 56.847 54.840 -0.050 0.000 0.744 60 L CB -1.469 40.561 42.059 -0.048 0.000 0.898 60 L HN 0.235 nan 8.230 nan 0.000 0.435 61 A N 0.029 122.830 122.820 -0.032 0.000 2.032 61 A HA -0.243 4.077 4.320 0.000 0.000 0.221 61 A C 2.138 179.717 177.584 -0.008 0.000 1.165 61 A CA 1.718 53.743 52.037 -0.021 0.000 0.645 61 A CB -0.705 18.286 19.000 -0.015 0.000 0.807 61 A HN 0.487 nan 8.150 nan 0.000 0.453 62 L N -0.264 120.954 121.223 -0.008 0.000 2.127 62 L HA -0.193 4.147 4.340 0.000 0.000 0.211 62 L C 2.462 179.335 176.870 0.004 0.000 1.089 62 L CA 2.077 56.919 54.840 0.003 0.000 0.757 62 L CB -0.579 41.484 42.059 0.006 0.000 0.899 62 L HN 0.728 nan 8.230 nan 0.000 0.434 63 I N -5.341 115.216 120.570 -0.020 0.000 2.628 63 I HA -0.069 4.101 4.170 0.000 0.000 0.255 63 I C 2.378 178.536 176.117 0.069 0.000 1.119 63 I CA 1.271 62.549 61.300 -0.037 0.000 1.448 63 I CB -0.672 37.185 38.000 -0.238 0.000 1.133 63 I HN 0.052 nan 8.210 nan 0.000 0.438 64 T N 0.159 114.759 114.554 0.076 0.000 2.812 64 T HA 0.129 4.479 4.350 0.000 0.000 0.264 64 T C 1.608 176.357 174.700 0.082 0.000 1.042 64 T CA 2.072 64.242 62.100 0.115 0.000 1.140 64 T CB -0.604 68.238 68.868 -0.043 0.000 0.870 64 T HN 0.855 nan 8.240 nan 0.000 0.445 65 G N 0.298 109.121 108.800 0.040 0.000 2.194 65 G HA2 -0.175 3.785 3.960 0.000 0.000 0.236 65 G HA3 -0.175 3.785 3.960 0.000 0.000 0.236 65 G C 0.012 174.921 174.900 0.015 0.000 0.987 65 G CA 0.176 45.296 45.100 0.034 0.000 0.635 65 G HN 0.618 nan 8.290 nan 0.000 0.520 66 Q N -0.106 119.692 119.800 -0.003 0.000 2.306 66 Q HA 0.567 4.907 4.340 0.000 0.000 0.265 66 Q C -0.654 175.335 176.000 -0.020 0.000 1.022 66 Q CA -0.961 54.834 55.803 -0.014 0.000 0.853 66 Q CB 1.230 29.951 28.738 -0.028 0.000 1.327 66 Q HN 0.103 nan 8.270 nan 0.000 0.449 67 K N 2.758 123.149 120.400 -0.016 0.000 2.363 67 K HA 0.187 4.507 4.320 0.000 0.000 0.289 67 K C -2.338 174.247 176.600 -0.025 0.000 1.063 67 K CA -1.032 55.245 56.287 -0.017 0.000 0.967 67 K CB -0.232 32.261 32.500 -0.012 0.000 0.987 67 K HN 0.260 nan 8.250 nan 0.000 0.473 68 P HA 0.139 nan 4.420 nan 0.000 0.275 68 P C -0.867 176.415 177.300 -0.030 0.000 1.270 68 P CA -0.485 62.593 63.100 -0.037 0.000 0.791 68 P CB 0.696 32.371 31.700 -0.041 0.000 1.089 69 A N -0.494 122.306 122.820 -0.033 0.000 2.346 69 A HA 0.674 4.994 4.320 0.000 0.000 0.313 69 A C -1.020 176.548 177.584 -0.026 0.000 1.140 69 A CA -0.572 51.449 52.037 -0.027 0.000 0.826 69 A CB 1.142 20.125 19.000 -0.028 0.000 1.332 69 A HN 0.313 nan 8.150 nan 0.000 0.457 70 V N -0.068 119.833 119.914 -0.022 0.000 2.305 70 V HA 0.521 4.641 4.120 0.000 0.000 0.275 70 V C 0.164 176.246 176.094 -0.019 0.000 1.020 70 V CA -0.130 62.157 62.300 -0.021 0.000 0.811 70 V CB -0.121 31.692 31.823 -0.017 0.000 1.031 70 V HN 1.020 nan 8.190 nan 0.000 0.439 71 T N 2.433 116.974 114.554 -0.022 0.000 2.870 71 T HA 0.593 4.943 4.350 0.000 0.000 0.300 71 T C 0.061 174.752 174.700 -0.016 0.000 0.989 71 T CA -0.359 61.730 62.100 -0.019 0.000 1.139 71 T CB 0.686 69.540 68.868 -0.023 0.000 0.920 71 T HN 0.749 nan 8.240 nan 0.000 0.537 72 R N 1.851 122.345 120.500 -0.011 0.000 2.668 72 R HA 0.694 5.034 4.340 0.000 0.000 0.279 72 R C 0.340 176.640 176.300 -0.000 0.000 0.976 72 R CA -0.768 55.329 56.100 -0.006 0.000 0.978 72 R CB 1.076 31.374 30.300 -0.003 0.000 1.133 72 R HN 0.908 nan 8.270 nan 0.000 0.484 73 A N 1.910 124.733 122.820 0.006 0.000 2.587 73 A HA -0.039 4.281 4.320 0.000 0.000 0.235 73 A C 0.411 178.005 177.584 0.017 0.000 1.044 73 A CA 0.427 52.475 52.037 0.018 0.000 0.754 73 A CB 0.188 19.207 19.000 0.033 0.000 0.968 73 A HN 0.814 nan 8.150 nan 0.000 0.509 74 K N 1.412 121.823 120.400 0.019 0.000 2.166 74 K HA 0.008 4.328 4.320 0.000 0.000 0.201 74 K C 0.780 177.390 176.600 0.018 0.000 1.052 74 K CA 0.984 57.280 56.287 0.015 0.000 0.969 74 K CB 0.096 32.603 32.500 0.013 0.000 0.761 74 K HN 0.710 nan 8.250 nan 0.000 0.459 75 K N 0.246 120.662 120.400 0.028 0.000 2.209 75 K HA 0.263 4.583 4.320 0.000 0.000 0.252 75 K C -0.527 176.092 176.600 0.032 0.000 1.062 75 K CA -0.662 55.640 56.287 0.025 0.000 1.003 75 K CB 1.625 34.140 32.500 0.025 0.000 1.495 75 K HN -0.089 nan 8.250 nan 0.000 0.641 76 S N 0.914 116.629 115.700 0.026 0.000 2.672 76 S HA 0.531 5.001 4.470 0.000 0.000 0.291 76 S C -0.885 173.722 174.600 0.011 0.000 1.145 76 S CA -0.920 57.295 58.200 0.026 0.000 1.013 76 S CB 0.828 64.035 63.200 0.012 0.000 1.017 76 S HN 0.306 nan 8.310 nan 0.000 0.487 77 I N 2.791 123.376 120.570 0.025 0.000 2.410 77 I HA 0.406 4.576 4.170 0.000 0.000 0.286 77 I C 1.310 177.373 176.117 -0.089 0.000 1.009 77 I CA -0.515 60.744 61.300 -0.068 0.000 1.111 77 I CB 1.331 39.251 38.000 -0.134 0.000 1.262 77 I HN 0.836 nan 8.210 nan 0.000 0.443 78 S N 4.861 120.489 115.700 -0.119 0.000 2.357 78 S HA -0.143 4.327 4.470 0.000 0.000 0.221 78 S C 1.539 176.060 174.600 -0.132 0.000 1.031 78 S CA 1.719 59.865 58.200 -0.089 0.000 0.982 78 S CB 0.006 63.162 63.200 -0.074 0.000 0.853 78 S HN 0.723 nan 8.310 nan 0.000 0.458 79 N N 1.165 119.712 118.700 -0.255 0.000 2.058 79 N HA -0.150 4.590 4.740 0.000 0.000 0.200 79 N C 0.271 175.681 175.510 -0.167 0.000 1.033 79 N CA 1.950 54.829 53.050 -0.285 0.000 0.880 79 N CB -0.507 37.691 38.487 -0.482 0.000 1.069 79 N HN 0.592 nan 8.380 nan 0.000 0.461 80 F N 0.379 120.327 119.950 -0.004 0.000 2.293 80 F HA 0.515 5.042 4.527 0.000 0.000 0.370 80 F C 0.917 176.715 175.800 -0.004 0.000 1.090 80 F CA -1.459 56.539 58.000 -0.004 0.000 1.133 80 F CB -0.013 38.984 39.000 -0.005 0.000 1.360 80 F HN -0.053 nan 8.300 nan 0.000 0.489 81 K N 2.162 122.666 120.400 0.173 0.000 2.394 81 K HA -0.301 4.019 4.320 0.000 0.000 0.099 81 K C 0.139 176.811 176.600 0.119 0.000 1.032 81 K CA 1.611 57.963 56.287 0.108 0.000 0.703 81 K CB -0.544 32.005 32.500 0.081 0.000 0.409 81 K HN 0.786 nan 8.250 nan 0.000 1.058 82 L N 1.174 122.452 121.223 0.092 0.000 3.605 82 L HA -0.265 4.075 4.340 0.000 0.000 0.434 82 L C 0.191 177.120 176.870 0.097 0.000 1.161 82 L CA 1.084 55.969 54.840 0.076 0.000 0.727 82 L CB -0.320 41.771 42.059 0.054 0.000 1.020 82 L HN 0.640 nan 8.230 nan 0.000 0.781 83 R N 2.186 122.724 120.500 0.062 0.000 2.747 83 R HA 0.725 5.065 4.340 0.000 0.000 0.272 83 R C -0.271 176.050 176.300 0.035 0.000 1.032 83 R CA -0.737 55.397 56.100 0.057 0.000 0.896 83 R CB 0.833 31.158 30.300 0.042 0.000 1.253 83 R HN 0.459 nan 8.270 nan 0.000 0.461 84 K N -1.633 118.784 120.400 0.029 0.000 10.740 84 K HA -0.200 4.120 4.320 0.000 0.000 0.498 84 K C 0.707 177.317 176.600 0.016 0.000 0.582 84 K CA 1.453 57.751 56.287 0.018 0.000 1.818 84 K CB -1.968 30.540 32.500 0.013 0.000 0.766 84 K HN 0.815 nan 8.250 nan 0.000 1.189 85 G N -0.667 108.141 108.800 0.014 0.000 3.244 85 G HA2 0.416 4.376 3.960 0.000 0.000 0.197 85 G HA3 0.416 4.376 3.960 0.000 0.000 0.197 85 G C 0.821 175.726 174.900 0.008 0.000 1.531 85 G CA 0.359 45.464 45.100 0.009 0.000 0.747 85 G HN 0.258 nan 8.290 nan 0.000 0.763 86 M N 0.923 120.525 119.600 0.004 0.000 3.036 86 M HA -0.216 4.264 4.480 0.000 0.000 0.265 86 M C -0.509 175.791 176.300 0.001 0.000 1.007 86 M CA 2.815 58.116 55.300 0.001 0.000 1.031 86 M CB -1.967 30.634 32.600 0.001 0.000 1.317 86 M HN 0.246 nan 8.290 nan 0.000 0.511 87 P HA -0.222 nan 4.420 nan 0.000 0.292 87 P C -0.435 176.861 177.300 -0.007 0.000 1.776 87 P CA 1.358 64.460 63.100 0.002 0.000 1.627 87 P CB 0.036 31.742 31.700 0.010 0.000 0.457 88 I N -2.159 118.402 120.570 -0.013 0.000 3.074 88 I HA 0.748 4.918 4.170 0.000 0.000 0.310 88 I C -0.185 175.914 176.117 -0.030 0.000 1.153 88 I CA 0.373 61.660 61.300 -0.022 0.000 0.993 88 I CB 2.099 40.084 38.000 -0.026 0.000 1.237 88 I HN 0.603 nan 8.210 nan 0.000 0.443 89 G N 4.162 112.944 108.800 -0.031 0.000 2.220 89 G HA2 0.371 4.331 3.960 0.000 0.000 0.232 89 G HA3 0.371 4.331 3.960 0.000 0.000 0.232 89 G C -2.332 172.550 174.900 -0.030 0.000 1.680 89 G CA -0.774 44.306 45.100 -0.035 0.000 0.922 89 G HN 0.695 nan 8.290 nan 0.000 0.723 90 L N 2.888 124.091 121.223 -0.033 0.000 2.406 90 L HA 0.907 5.247 4.340 0.000 0.000 0.272 90 L C -0.057 176.790 176.870 -0.039 0.000 0.980 90 L CA -1.036 53.784 54.840 -0.033 0.000 0.831 90 L CB 1.552 43.593 42.059 -0.030 0.000 1.253 90 L HN 0.774 nan 8.230 nan 0.000 0.406 91 R N 4.273 124.747 120.500 -0.042 0.000 2.912 91 R HA 0.834 5.174 4.340 0.000 0.000 0.262 91 R C -2.269 173.995 176.300 -0.059 0.000 1.057 91 R CA -0.549 55.520 56.100 -0.052 0.000 0.981 91 R CB 2.228 32.499 30.300 -0.048 0.000 1.201 91 R HN 0.441 nan 8.270 nan 0.000 0.484 92 V N 0.947 120.815 119.914 -0.076 0.000 2.882 92 V HA 0.376 4.496 4.120 0.000 0.000 0.295 92 V C -1.325 174.705 176.094 -0.106 0.000 1.273 92 V CA -0.354 61.895 62.300 -0.085 0.000 0.949 92 V CB 2.589 34.358 31.823 -0.090 0.000 1.071 92 V HN 0.961 nan 8.190 nan 0.000 0.432 93 T N 7.456 121.957 114.554 -0.089 0.000 2.907 93 T HA 0.784 5.134 4.350 0.000 0.000 0.284 93 T C -0.649 173.990 174.700 -0.102 0.000 1.004 93 T CA -0.274 61.770 62.100 -0.093 0.000 1.063 93 T CB 1.113 69.942 68.868 -0.065 0.000 0.992 93 T HN 0.562 nan 8.240 nan 0.000 0.483 94 L N 2.597 123.748 121.223 -0.119 0.000 2.431 94 L HA 0.678 5.018 4.340 0.000 0.000 0.266 94 L C -0.056 176.756 176.870 -0.097 0.000 0.978 94 L CA -0.925 53.848 54.840 -0.112 0.000 0.822 94 L CB 2.273 44.227 42.059 -0.175 0.000 1.310 94 L HN 0.510 nan 8.230 nan 0.000 0.409 95 R N 0.982 121.449 120.500 -0.055 0.000 2.906 95 R HA 0.653 4.993 4.340 0.000 0.000 0.258 95 R C -0.245 176.068 176.300 0.023 0.000 1.156 95 R CA -1.129 54.947 56.100 -0.040 0.000 0.996 95 R CB 1.013 31.308 30.300 -0.009 0.000 1.259 95 R HN 0.414 nan 8.270 nan 0.000 0.462 96 R N 0.830 121.381 120.500 0.085 0.000 3.363 96 R HA -0.315 4.025 4.340 0.000 0.000 0.631 96 R C 0.818 177.327 176.300 0.348 0.000 0.241 96 R CA 1.940 58.188 56.100 0.247 0.000 1.940 96 R CB -1.634 28.774 30.300 0.180 0.000 0.796 96 R HN 0.863 nan 8.270 nan 0.000 0.645 97 D N 1.359 121.928 120.400 0.282 0.000 2.380 97 D HA -0.217 4.423 4.640 0.000 0.000 0.198 97 D C 1.932 178.370 176.300 0.230 0.000 1.027 97 D CA 2.152 56.302 54.000 0.250 0.000 0.880 97 D CB -0.338 40.547 40.800 0.142 0.000 1.064 97 D HN 0.346 nan 8.370 nan 0.000 0.465 98 R N 0.584 121.171 120.500 0.146 0.000 2.153 98 R HA -0.184 4.156 4.340 0.000 0.000 0.252 98 R C 2.292 178.673 176.300 0.134 0.000 1.158 98 R CA 0.969 57.141 56.100 0.121 0.000 0.975 98 R CB -1.213 29.126 30.300 0.064 0.000 0.871 98 R HN 0.457 nan 8.270 nan 0.000 0.450 99 M N -0.165 119.486 119.600 0.085 0.000 2.091 99 M HA -0.188 4.292 4.480 0.000 0.000 0.259 99 M C 1.803 178.146 176.300 0.070 0.000 1.076 99 M CA 1.942 57.231 55.300 -0.018 0.000 1.111 99 M CB -0.367 32.122 32.600 -0.185 0.000 1.291 99 M HN 0.055 nan 8.290 nan 0.000 0.417 100 W N 0.872 122.232 121.300 0.101 0.000 2.292 100 W HA -0.290 4.370 4.660 0.000 0.000 0.330 100 W C 2.375 178.973 176.519 0.131 0.000 1.264 100 W CA 1.471 58.880 57.345 0.107 0.000 1.235 100 W CB -1.109 28.400 29.460 0.081 0.000 1.164 100 W HN 0.351 nan 8.180 nan 0.000 0.461 101 I N 0.276 121.077 120.570 0.384 0.000 2.231 101 I HA -0.394 3.776 4.170 0.000 0.000 0.251 101 I C 2.107 178.343 176.117 0.199 0.000 1.076 101 I CA 2.214 63.656 61.300 0.236 0.000 1.347 101 I CB -1.285 36.824 38.000 0.182 0.000 1.038 101 I HN 0.110 nan 8.210 nan 0.000 0.429 102 F N 1.376 121.385 119.950 0.099 0.000 2.051 102 F HA -0.203 4.324 4.527 0.000 0.000 0.296 102 F C 2.373 178.223 175.800 0.083 0.000 1.122 102 F CA 2.009 60.050 58.000 0.069 0.000 1.201 102 F CB -0.662 38.353 39.000 0.025 0.000 0.978 102 F HN 0.025 nan 8.300 nan 0.000 0.472 103 L N 0.366 121.815 121.223 0.377 0.000 2.042 103 L HA -0.263 4.077 4.340 0.000 0.000 0.210 103 L C 2.519 179.420 176.870 0.053 0.000 1.076 103 L CA 1.996 56.964 54.840 0.214 0.000 0.749 103 L CB -0.927 41.264 42.059 0.220 0.000 0.893 103 L HN 0.312 nan 8.230 nan 0.000 0.432 104 E N 0.444 120.713 120.200 0.115 0.000 2.130 104 E HA -0.311 4.039 4.350 0.000 0.000 0.196 104 E C 2.213 178.800 176.600 -0.022 0.000 0.998 104 E CA 1.668 58.112 56.400 0.073 0.000 0.806 104 E CB 0.077 29.848 29.700 0.119 0.000 0.738 104 E HN 0.354 nan 8.360 nan 0.000 0.459 105 K N -0.054 120.304 120.400 -0.070 0.000 2.067 105 K HA -0.080 4.240 4.320 0.000 0.000 0.203 105 K C 2.332 178.826 176.600 -0.178 0.000 1.048 105 K CA 0.637 56.850 56.287 -0.124 0.000 0.954 105 K CB -0.120 32.293 32.500 -0.146 0.000 0.737 105 K HN 0.134 nan 8.250 nan 0.000 0.444 106 L N 1.558 122.634 121.223 -0.245 0.000 1.990 106 L HA -0.155 4.185 4.340 0.000 0.000 0.213 106 L C 1.444 178.189 176.870 -0.209 0.000 1.072 106 L CA 1.702 56.416 54.840 -0.209 0.000 0.755 106 L CB -0.224 41.775 42.059 -0.100 0.000 0.889 106 L HN 0.172 nan 8.230 nan 0.000 0.432 107 L N -0.026 121.066 121.223 -0.219 0.000 2.718 107 L HA 0.102 4.442 4.340 0.000 0.000 0.242 107 L C 0.632 177.385 176.870 -0.194 0.000 1.203 107 L CA 0.072 54.757 54.840 -0.257 0.000 1.011 107 L CB -0.648 41.209 42.059 -0.336 0.000 1.250 107 L HN 0.343 nan 8.230 nan 0.000 0.437 108 N N -2.670 115.925 118.700 -0.174 0.000 2.028 108 N HA 0.095 4.835 4.740 0.000 0.000 0.230 108 N C 0.746 176.167 175.510 -0.148 0.000 1.354 108 N CA 0.202 53.167 53.050 -0.142 0.000 0.855 108 N CB 1.322 39.751 38.487 -0.097 0.000 1.111 108 N HN -0.037 nan 8.380 nan 0.000 0.480 109 V N -1.233 118.578 119.914 -0.172 0.000 3.110 109 V HA 0.395 4.515 4.120 0.000 0.000 0.233 109 V C 1.454 177.412 176.094 -0.225 0.000 1.550 109 V CA 0.762 62.961 62.300 -0.167 0.000 1.186 109 V CB 0.018 31.769 31.823 -0.120 0.000 1.052 109 V HN 0.168 nan 8.190 nan 0.000 0.452 110 A N 0.646 123.282 122.820 -0.306 0.000 1.833 110 A HA 0.038 4.358 4.320 0.000 0.000 0.215 110 A C 1.994 179.386 177.584 -0.320 0.000 1.275 110 A CA 1.672 53.421 52.037 -0.480 0.000 0.602 110 A CB -0.815 17.657 19.000 -0.880 0.000 0.929 110 A HN 0.315 nan 8.150 nan 0.000 0.462 111 L N 0.023 121.098 121.223 -0.247 0.000 2.054 111 L HA -0.238 4.102 4.340 0.000 0.000 0.220 111 L C -0.399 176.301 176.870 -0.284 0.000 1.081 111 L CA 2.290 57.075 54.840 -0.092 0.000 0.780 111 L CB -1.506 40.518 42.059 -0.058 0.000 0.893 111 L HN 0.290 nan 8.230 nan 0.000 0.438 112 P HA -0.160 nan 4.420 nan 0.000 0.212 112 P C 0.409 177.527 177.300 -0.303 0.000 1.178 112 P CA 1.385 64.227 63.100 -0.430 0.000 0.915 112 P CB 0.096 31.623 31.700 -0.289 0.000 0.788 113 R N 0.247 120.664 120.500 -0.137 0.000 2.439 113 R HA 0.341 4.681 4.340 0.000 0.000 0.310 113 R C -0.695 175.564 176.300 -0.070 0.000 0.955 113 R CA -0.915 55.112 56.100 -0.121 0.000 0.853 113 R CB 0.278 30.521 30.300 -0.094 0.000 1.171 113 R HN 0.111 nan 8.270 nan 0.000 0.449 114 I N 7.049 127.606 120.570 -0.021 0.000 2.372 114 I HA -0.069 4.101 4.170 0.000 0.000 0.298 114 I C 1.018 177.193 176.117 0.097 0.000 1.137 114 I CA 0.030 61.373 61.300 0.072 0.000 1.314 114 I CB 0.213 38.355 38.000 0.237 0.000 1.444 114 I HN 0.583 nan 8.210 nan 0.000 0.541 115 R N 3.808 124.336 120.500 0.047 0.000 3.453 115 R HA -0.345 3.995 4.340 0.000 0.000 0.550 115 R C 1.071 177.408 176.300 0.061 0.000 0.360 115 R CA 2.614 58.741 56.100 0.044 0.000 0.405 115 R CB -1.163 29.162 30.300 0.041 0.000 0.593 115 R HN 0.699 nan 8.270 nan 0.000 0.257 116 D N -2.909 117.541 120.400 0.083 0.000 2.432 116 D HA 0.365 5.005 4.640 0.000 0.000 0.270 116 D C -0.496 175.936 176.300 0.220 0.000 1.256 116 D CA 0.903 54.964 54.000 0.101 0.000 1.022 116 D CB 0.262 41.103 40.800 0.067 0.000 0.916 116 D HN 0.167 nan 8.370 nan 0.000 0.253 117 F N -1.151 118.799 119.950 -0.001 0.000 2.181 117 F HA -0.118 4.409 4.527 0.000 0.000 0.357 117 F C -0.483 175.324 175.800 0.011 0.000 1.299 117 F CA -0.044 57.958 58.000 0.004 0.000 1.064 117 F CB -0.252 38.740 39.000 -0.014 0.000 3.953 117 F HN 0.389 nan 8.300 nan 0.000 0.306 118 R N 2.727 123.331 120.500 0.173 0.000 2.504 118 R HA 0.568 4.908 4.340 0.000 0.000 0.341 118 R C 0.568 176.975 176.300 0.179 0.000 0.905 118 R CA -0.057 56.172 56.100 0.216 0.000 1.133 118 R CB 1.405 31.754 30.300 0.082 0.000 1.704 118 R HN 1.355 nan 8.270 nan 0.000 0.503 119 G N 0.669 109.433 108.800 -0.059 0.000 2.350 119 G HA2 0.201 4.161 3.960 0.000 0.000 0.276 119 G HA3 0.201 4.161 3.960 0.000 0.000 0.276 119 G C -2.035 172.691 174.900 -0.289 0.000 1.313 119 G CA -0.880 44.253 45.100 0.056 0.000 0.903 119 G HN -0.048 nan 8.290 nan 0.000 0.490 120 L N 0.133 121.422 121.223 0.110 0.000 2.327 120 L HA 0.521 4.861 4.340 0.000 0.000 0.258 120 L C 0.358 177.380 176.870 0.253 0.000 1.024 120 L CA -0.947 54.020 54.840 0.212 0.000 0.825 120 L CB 2.304 44.705 42.059 0.569 0.000 1.386 120 L HN 0.753 nan 8.230 nan 0.000 0.417 121 N N 2.722 121.537 118.700 0.192 0.000 2.431 121 N HA 0.094 4.834 4.740 0.000 0.000 0.265 121 N C -1.830 173.702 175.510 0.037 0.000 1.184 121 N CA -1.150 51.953 53.050 0.088 0.000 0.943 121 N CB 1.153 39.651 38.487 0.018 0.000 1.080 121 N HN 0.334 nan 8.380 nan 0.000 0.477 122 P HA -0.015 nan 4.420 nan 0.000 0.237 122 P C -0.669 176.694 177.300 0.104 0.000 1.178 122 P CA 0.899 63.926 63.100 -0.121 0.000 0.766 122 P CB 0.135 31.825 31.700 -0.017 0.000 0.876 123 N N -0.954 117.810 118.700 0.107 0.000 2.328 123 N HA 0.089 4.829 4.740 0.000 0.000 0.247 123 N C 0.085 175.662 175.510 0.112 0.000 1.165 123 N CA -0.084 53.071 53.050 0.175 0.000 0.873 123 N CB 0.044 38.572 38.487 0.069 0.000 1.125 123 N HN -0.155 nan 8.380 nan 0.000 0.513 124 S N 0.211 115.842 115.700 -0.114 0.000 2.699 124 S HA 0.262 4.732 4.470 0.000 0.000 0.251 124 S C -0.405 173.804 174.600 -0.652 0.000 1.179 124 S CA -0.211 57.667 58.200 -0.537 0.000 1.200 124 S CB -0.421 62.160 63.200 -1.032 0.000 0.848 124 S HN 0.313 nan 8.310 nan 0.000 0.472 125 F N -0.117 119.818 119.950 -0.026 0.000 1.904 125 F HA 0.320 4.847 4.527 0.000 0.000 0.223 125 F C -0.446 175.343 175.800 -0.019 0.000 1.258 125 F CA -0.861 57.149 58.000 0.016 0.000 1.285 125 F CB -0.802 38.244 39.000 0.077 0.000 1.935 125 F HN -0.077 nan 8.300 nan 0.000 0.174 126 D N 1.302 121.884 120.400 0.302 0.000 3.508 126 D HA 0.059 4.699 4.640 0.000 0.000 0.232 126 D C 1.245 177.591 176.300 0.076 0.000 1.131 126 D CA 1.498 55.566 54.000 0.114 0.000 1.040 126 D CB -1.075 39.778 40.800 0.088 0.000 0.879 126 D HN 1.052 nan 8.370 nan 0.000 0.407 127 G N 0.913 109.744 108.800 0.052 0.000 2.383 127 G HA2 -0.375 3.585 3.960 0.000 0.000 0.229 127 G HA3 -0.375 3.585 3.960 0.000 0.000 0.229 127 G C 0.391 175.320 174.900 0.049 0.000 1.089 127 G CA 0.095 45.216 45.100 0.035 0.000 0.640 127 G HN 0.480 nan 8.290 nan 0.000 0.510 128 R N 1.752 122.303 120.500 0.085 0.000 2.480 128 R HA 0.352 4.692 4.340 0.000 0.000 0.303 128 R C 1.390 177.745 176.300 0.092 0.000 0.985 128 R CA -0.174 55.978 56.100 0.087 0.000 1.051 128 R CB -0.251 30.116 30.300 0.112 0.000 0.935 128 R HN 0.600 nan 8.270 nan 0.000 0.410 129 G N 3.754 112.585 108.800 0.051 0.000 3.375 129 G HA2 -0.020 3.940 3.960 0.000 0.000 0.247 129 G HA3 -0.020 3.940 3.960 0.000 0.000 0.247 129 G C -0.079 174.853 174.900 0.052 0.000 1.343 129 G CA -0.230 44.892 45.100 0.037 0.000 1.368 129 G HN 0.718 nan 8.290 nan 0.000 0.549 130 N N -0.992 117.770 118.700 0.103 0.000 3.387 130 N HA 0.325 5.065 4.740 0.000 0.000 0.294 130 N C -1.829 173.818 175.510 0.228 0.000 1.519 130 N CA -0.739 52.384 53.050 0.122 0.000 0.875 130 N CB 1.348 39.867 38.487 0.053 0.000 1.657 130 N HN 0.074 nan 8.380 nan 0.000 0.527 131 Y N -0.373 119.916 120.300 -0.018 0.000 2.592 131 Y HA 0.488 5.038 4.550 0.000 0.000 0.334 131 Y C -1.968 173.849 175.900 -0.139 0.000 1.136 131 Y CA -0.598 57.389 58.100 -0.189 0.000 1.042 131 Y CB 1.768 40.015 38.460 -0.355 0.000 1.325 131 Y HN 0.543 nan 8.280 nan 0.000 0.457 132 N N 3.045 121.115 118.700 -1.049 0.000 2.405 132 N HA 0.782 5.522 4.740 0.000 0.000 0.285 132 N C -1.970 173.102 175.510 -0.731 0.000 1.262 132 N CA -0.292 52.385 53.050 -0.621 0.000 0.773 132 N CB 2.544 40.816 38.487 -0.359 0.000 1.490 132 N HN 0.748 nan 8.380 nan 0.000 0.486 133 L N -2.845 118.254 121.223 -0.207 0.000 2.866 133 L HA 0.858 5.198 4.340 0.000 0.000 0.262 133 L C -0.919 175.965 176.870 0.023 0.000 0.986 133 L CA -0.773 54.040 54.840 -0.046 0.000 0.925 133 L CB 1.515 43.694 42.059 0.201 0.000 1.484 133 L HN 0.513 nan 8.230 nan 0.000 0.414 134 G N 1.235 110.053 108.800 0.031 0.000 2.682 134 G HA2 0.689 4.649 3.960 0.000 0.000 0.300 134 G HA3 0.689 4.649 3.960 0.000 0.000 0.300 134 G C -1.772 173.165 174.900 0.061 0.000 1.391 134 G CA -0.758 44.370 45.100 0.047 0.000 0.990 134 G HN 0.572 nan 8.290 nan 0.000 0.501 135 L N 0.972 122.250 121.223 0.092 0.000 2.387 135 L HA 0.585 4.925 4.340 0.000 0.000 0.266 135 L C 1.808 178.715 176.870 0.062 0.000 1.059 135 L CA -0.744 54.147 54.840 0.085 0.000 0.801 135 L CB 1.268 43.406 42.059 0.132 0.000 1.223 135 L HN 0.539 nan 8.230 nan 0.000 0.456 136 R N 0.018 120.547 120.500 0.048 0.000 2.074 136 R HA 0.189 4.529 4.340 0.000 0.000 0.218 136 R C -0.210 176.118 176.300 0.047 0.000 1.137 136 R CA 0.486 56.609 56.100 0.037 0.000 0.998 136 R CB 0.296 30.611 30.300 0.026 0.000 0.895 136 R HN 0.656 nan 8.270 nan 0.000 0.442 137 E N 0.807 121.039 120.200 0.054 0.000 2.227 137 E HA 0.062 4.412 4.350 0.000 0.000 0.268 137 E C 0.664 177.329 176.600 0.108 0.000 0.990 137 E CA -0.276 56.162 56.400 0.063 0.000 0.856 137 E CB 1.411 31.142 29.700 0.050 0.000 1.159 137 E HN 0.165 nan 8.360 nan 0.000 0.401 138 Q N 1.351 121.226 119.800 0.125 0.000 2.373 138 Q HA 0.004 4.344 4.340 0.000 0.000 0.210 138 Q C 1.689 177.847 176.000 0.263 0.000 0.913 138 Q CA 0.480 56.408 55.803 0.208 0.000 0.911 138 Q CB -0.155 28.662 28.738 0.131 0.000 1.040 138 Q HN 0.657 nan 8.270 nan 0.000 0.521 139 L N -1.588 119.728 121.223 0.155 0.000 2.599 139 L HA 0.259 4.599 4.340 0.000 0.000 0.230 139 L C 1.739 178.662 176.870 0.089 0.000 1.141 139 L CA 0.039 54.966 54.840 0.146 0.000 0.877 139 L CB -0.476 41.654 42.059 0.118 0.000 1.009 139 L HN 0.002 nan 8.230 nan 0.000 0.447 140 I N 0.156 120.728 120.570 0.002 0.000 2.623 140 I HA -0.203 3.967 4.170 0.000 0.000 0.261 140 I C 0.449 176.355 176.117 -0.352 0.000 1.204 140 I CA 1.038 62.218 61.300 -0.200 0.000 1.444 140 I CB -0.277 37.522 38.000 -0.335 0.000 1.094 140 I HN 0.156 nan 8.210 nan 0.000 0.451 141 F N 2.331 122.276 119.950 -0.007 0.000 2.420 141 F HA 0.196 4.723 4.527 0.000 0.000 0.352 141 F C -0.955 174.827 175.800 -0.030 0.000 1.108 141 F CA -2.360 55.616 58.000 -0.041 0.000 1.162 141 F CB 0.038 39.017 39.000 -0.034 0.000 1.118 141 F HN -0.138 nan 8.300 nan 0.000 0.510 142 P HA -0.159 nan 4.420 nan 0.000 0.228 142 P C 0.495 177.835 177.300 0.066 0.000 1.151 142 P CA 1.207 64.332 63.100 0.042 0.000 0.770 142 P CB 0.291 31.991 31.700 0.001 0.000 0.786 143 E N -0.419 119.845 120.200 0.107 0.000 2.512 143 E HA 0.085 4.435 4.350 0.000 0.000 0.195 143 E C 0.478 177.121 176.600 0.071 0.000 1.083 143 E CA 0.151 56.596 56.400 0.075 0.000 0.873 143 E CB -0.032 29.704 29.700 0.060 0.000 0.897 143 E HN 0.297 nan 8.360 nan 0.000 0.514 144 I N -0.195 120.427 120.570 0.087 0.000 2.731 144 I HA -0.037 4.133 4.170 0.000 0.000 0.289 144 I C 0.348 176.515 176.117 0.083 0.000 1.399 144 I CA -0.416 60.929 61.300 0.075 0.000 1.048 144 I CB 1.540 39.585 38.000 0.074 0.000 1.345 144 I HN -0.093 nan 8.210 nan 0.000 0.425 145 T N 3.668 118.266 114.554 0.074 0.000 2.895 145 T HA 0.030 4.380 4.350 0.000 0.000 0.386 145 T C 0.778 175.565 174.700 0.146 0.000 1.112 145 T CA 0.906 63.066 62.100 0.099 0.000 1.070 145 T CB 0.172 69.091 68.868 0.086 0.000 1.319 145 T HN 0.618 nan 8.240 nan 0.000 0.519 146 Y N 1.492 121.801 120.300 0.015 0.000 2.259 146 Y HA 0.112 4.662 4.550 0.000 0.000 0.285 146 Y C 2.160 178.068 175.900 0.014 0.000 1.130 146 Y CA 1.431 59.539 58.100 0.014 0.000 1.144 146 Y CB -0.750 37.715 38.460 0.008 0.000 1.093 146 Y HN 0.779 nan 8.280 nan 0.000 0.507 147 D N -0.202 120.247 120.400 0.083 0.000 2.387 147 D HA -0.118 4.522 4.640 0.000 0.000 0.257 147 D C 1.398 177.674 176.300 -0.040 0.000 1.198 147 D CA 0.565 54.544 54.000 -0.034 0.000 0.945 147 D CB -0.312 40.527 40.800 0.066 0.000 0.907 147 D HN 0.346 nan 8.370 nan 0.000 0.518 148 M N 0.517 120.094 119.600 -0.037 0.000 2.718 148 M HA 0.138 4.618 4.480 0.000 0.000 0.259 148 M C 0.170 176.445 176.300 -0.042 0.000 1.240 148 M CA 0.176 55.464 55.300 -0.020 0.000 1.210 148 M CB 0.431 33.038 32.600 0.012 0.000 1.281 148 M HN 0.024 nan 8.290 nan 0.000 0.515 149 V N 1.299 121.174 119.914 -0.064 0.000 2.479 149 V HA 0.156 4.276 4.120 0.000 0.000 0.281 149 V C 0.747 176.789 176.094 -0.087 0.000 1.031 149 V CA 0.125 62.388 62.300 -0.062 0.000 1.038 149 V CB -0.148 31.641 31.823 -0.056 0.000 0.981 149 V HN 0.630 nan 8.190 nan 0.000 0.478 150 D N 3.839 124.206 120.400 -0.056 0.000 2.289 150 D HA 0.212 4.852 4.640 0.000 0.000 0.207 150 D C 0.591 176.860 176.300 -0.051 0.000 0.966 150 D CA 1.004 54.971 54.000 -0.054 0.000 0.868 150 D CB 0.750 41.529 40.800 -0.034 0.000 0.943 150 D HN 0.953 nan 8.370 nan 0.000 0.514 151 A N 0.338 123.133 122.820 -0.042 0.000 2.547 151 A HA 0.465 4.785 4.320 0.000 0.000 0.297 151 A C -1.048 176.523 177.584 -0.021 0.000 1.056 151 A CA -0.833 51.185 52.037 -0.032 0.000 0.688 151 A CB 1.472 20.460 19.000 -0.021 0.000 1.282 151 A HN 0.144 nan 8.150 nan 0.000 0.400 152 L N 1.242 122.455 121.223 -0.016 0.000 2.483 152 L HA 0.652 4.992 4.340 0.000 0.000 0.275 152 L C 0.657 177.532 176.870 0.008 0.000 1.220 152 L CA 1.029 55.869 54.840 0.001 0.000 0.833 152 L CB 0.322 42.384 42.059 0.004 0.000 1.102 152 L HN 0.803 nan 8.230 nan 0.000 0.490 153 R N 3.145 123.659 120.500 0.024 0.000 2.937 153 R HA 0.281 4.621 4.340 0.000 0.000 0.195 153 R C -0.458 175.869 176.300 0.046 0.000 1.522 153 R CA 0.164 56.278 56.100 0.024 0.000 0.947 153 R CB -0.466 29.843 30.300 0.016 0.000 1.503 153 R HN 0.990 nan 8.270 nan 0.000 0.491 154 G N 2.482 111.310 108.800 0.046 0.000 2.630 154 G HA2 0.299 4.259 3.960 0.000 0.000 0.236 154 G HA3 0.299 4.259 3.960 0.000 0.000 0.236 154 G C 0.135 175.072 174.900 0.063 0.000 1.248 154 G CA 0.026 45.167 45.100 0.067 0.000 0.844 154 G HN 0.508 nan 8.290 nan 0.000 0.588 155 M N -0.456 119.200 119.600 0.092 0.000 2.727 155 M HA 0.650 5.130 4.480 0.000 0.000 0.300 155 M C -1.026 175.313 176.300 0.066 0.000 1.246 155 M CA -1.036 54.304 55.300 0.067 0.000 0.835 155 M CB 1.844 34.489 32.600 0.074 0.000 1.755 155 M HN 0.228 nan 8.290 nan 0.000 0.473 156 D N 0.849 121.267 120.400 0.031 0.000 2.268 156 D HA 0.678 5.318 4.640 0.000 0.000 0.249 156 D C -1.270 175.045 176.300 0.024 0.000 1.008 156 D CA -0.100 53.912 54.000 0.019 0.000 0.939 156 D CB 2.307 43.098 40.800 -0.015 0.000 1.170 156 D HN 0.798 nan 8.370 nan 0.000 0.468 157 I N 0.428 121.016 120.570 0.030 0.000 2.627 157 I HA 0.502 4.672 4.170 0.000 0.000 0.288 157 I C -1.568 174.569 176.117 0.032 0.000 1.202 157 I CA -0.367 60.955 61.300 0.037 0.000 1.050 157 I CB 1.369 39.444 38.000 0.126 0.000 1.264 157 I HN 0.414 nan 8.210 nan 0.000 0.429 158 A N 5.894 128.713 122.820 -0.002 0.000 2.288 158 A HA 0.896 5.216 4.320 0.000 0.000 0.328 158 A C -1.295 176.313 177.584 0.041 0.000 1.123 158 A CA -0.552 51.488 52.037 0.005 0.000 0.861 158 A CB 1.957 20.937 19.000 -0.033 0.000 1.272 158 A HN 1.044 nan 8.150 nan 0.000 0.490 159 V N 1.025 120.979 119.914 0.067 0.000 2.737 159 V HA 0.556 4.676 4.120 0.000 0.000 0.298 159 V C -1.483 174.630 176.094 0.032 0.000 1.163 159 V CA -0.380 61.955 62.300 0.059 0.000 0.925 159 V CB 1.478 33.395 31.823 0.157 0.000 1.037 159 V HN 0.914 nan 8.190 nan 0.000 0.433 160 V N 5.311 125.211 119.914 -0.023 0.000 2.667 160 V HA 0.832 4.952 4.120 0.000 0.000 0.308 160 V C 0.481 176.546 176.094 -0.048 0.000 1.048 160 V CA -0.037 62.250 62.300 -0.021 0.000 0.928 160 V CB 2.067 33.873 31.823 -0.028 0.000 1.004 160 V HN 1.044 nan 8.190 nan 0.000 0.444 161 T N -1.472 113.066 114.554 -0.026 0.000 2.930 161 T HA 0.389 4.739 4.350 0.000 0.000 0.290 161 T C 0.724 175.412 174.700 -0.019 0.000 1.052 161 T CA 0.103 62.180 62.100 -0.039 0.000 1.017 161 T CB 1.599 70.447 68.868 -0.033 0.000 1.137 161 T HN 0.829 nan 8.240 nan 0.000 0.511 162 T N -2.058 112.488 114.554 -0.014 0.000 3.169 162 T HA 0.515 4.865 4.350 0.000 0.000 0.250 162 T C 0.687 175.387 174.700 0.001 0.000 1.111 162 T CA -0.102 62.005 62.100 0.012 0.000 1.010 162 T CB -0.492 68.404 68.868 0.047 0.000 0.984 162 T HN 0.923 nan 8.240 nan 0.000 0.537 163 A N 1.084 123.893 122.820 -0.019 0.000 2.284 163 A HA 0.811 5.131 4.320 0.000 0.000 0.317 163 A C 0.503 178.077 177.584 -0.017 0.000 1.120 163 A CA -0.673 51.345 52.037 -0.032 0.000 0.900 163 A CB 1.279 20.239 19.000 -0.066 0.000 1.319 163 A HN 0.362 nan 8.150 nan 0.000 0.494 164 E N -1.553 118.632 120.200 -0.025 0.000 3.566 164 E HA 0.116 4.466 4.350 0.000 0.000 0.241 164 E C 0.372 176.959 176.600 -0.021 0.000 1.208 164 E CA 0.446 56.840 56.400 -0.009 0.000 1.773 164 E CB -0.840 28.860 29.700 -0.001 0.000 1.818 164 E HN 0.689 nan 8.360 nan 0.000 0.865 165 T N 0.706 115.232 114.554 -0.046 0.000 2.891 165 T HA -0.064 4.286 4.350 0.000 0.000 0.296 165 T C 0.811 175.455 174.700 -0.093 0.000 1.025 165 T CA 0.409 62.474 62.100 -0.058 0.000 1.149 165 T CB 0.676 69.502 68.868 -0.071 0.000 1.007 165 T HN 0.123 nan 8.240 nan 0.000 0.528 166 D N 2.593 122.942 120.400 -0.084 0.000 2.157 166 D HA -0.198 4.442 4.640 0.000 0.000 0.191 166 D C 1.580 177.712 176.300 -0.281 0.000 1.004 166 D CA 1.967 55.859 54.000 -0.180 0.000 0.854 166 D CB -0.092 40.632 40.800 -0.128 0.000 0.936 166 D HN 0.817 nan 8.370 nan 0.000 0.446 167 E N 0.878 120.988 120.200 -0.149 0.000 2.007 167 E HA -0.199 4.151 4.350 0.000 0.000 0.203 167 E C 2.236 178.779 176.600 -0.094 0.000 1.020 167 E CA 1.556 57.920 56.400 -0.060 0.000 0.845 167 E CB -0.513 29.249 29.700 0.104 0.000 0.779 167 E HN 0.498 nan 8.360 nan 0.000 0.466 168 E N 0.330 120.369 120.200 -0.269 0.000 2.169 168 E HA -0.307 4.043 4.350 0.000 0.000 0.202 168 E C 1.938 178.420 176.600 -0.197 0.000 1.016 168 E CA 1.174 57.303 56.400 -0.452 0.000 0.817 168 E CB -0.272 29.129 29.700 -0.499 0.000 0.736 168 E HN 0.309 nan 8.360 nan 0.000 0.462 169 A N 1.526 124.232 122.820 -0.191 0.000 1.832 169 A HA -0.185 4.135 4.320 0.000 0.000 0.214 169 A C 2.111 179.578 177.584 -0.195 0.000 1.200 169 A CA 1.600 53.550 52.037 -0.145 0.000 0.610 169 A CB -0.486 18.457 19.000 -0.095 0.000 0.842 169 A HN 0.055 nan 8.150 nan 0.000 0.444 170 R N 0.498 120.711 120.500 -0.478 0.000 2.140 170 R HA -0.184 4.156 4.340 0.000 0.000 0.250 170 R C 2.019 178.320 176.300 0.002 0.000 1.150 170 R CA 2.360 58.230 56.100 -0.383 0.000 0.966 170 R CB -1.215 28.798 30.300 -0.478 0.000 0.869 170 R HN 0.460 nan 8.270 nan 0.000 0.445 171 A N 0.661 123.509 122.820 0.045 0.000 1.824 171 A HA -0.147 4.173 4.320 0.000 0.000 0.215 171 A C 2.308 179.967 177.584 0.125 0.000 1.209 171 A CA 1.547 53.677 52.037 0.156 0.000 0.614 171 A CB -1.254 17.953 19.000 0.344 0.000 0.852 171 A HN 0.445 nan 8.150 nan 0.000 0.447 172 L N -0.407 120.878 121.223 0.102 0.000 2.054 172 L HA -0.267 4.073 4.340 0.000 0.000 0.220 172 L C 2.442 179.336 176.870 0.040 0.000 1.081 172 L CA 2.114 57.006 54.840 0.086 0.000 0.780 172 L CB -0.252 41.838 42.059 0.051 0.000 0.893 172 L HN 0.494 nan 8.230 nan 0.000 0.438 173 L N -0.772 120.405 121.223 -0.078 0.000 2.109 173 L HA -0.201 4.139 4.340 0.000 0.000 0.207 173 L C 2.592 179.432 176.870 -0.051 0.000 1.086 173 L CA 1.636 56.269 54.840 -0.346 0.000 0.760 173 L CB -0.754 40.780 42.059 -0.876 0.000 0.910 173 L HN 0.468 nan 8.230 nan 0.000 0.437 174 E N 0.882 121.122 120.200 0.068 0.000 2.118 174 E HA -0.227 4.124 4.350 0.000 0.000 0.195 174 E C 2.268 178.937 176.600 0.115 0.000 0.992 174 E CA 1.101 57.569 56.400 0.113 0.000 0.804 174 E CB 0.005 29.828 29.700 0.205 0.000 0.741 174 E HN 0.494 nan 8.360 nan 0.000 0.458 175 L N 0.396 121.693 121.223 0.123 0.000 2.291 175 L HA -0.091 4.249 4.340 0.000 0.000 0.214 175 L C 2.071 179.029 176.870 0.147 0.000 1.120 175 L CA 0.410 55.323 54.840 0.121 0.000 0.799 175 L CB -0.123 42.009 42.059 0.122 0.000 0.925 175 L HN 0.174 nan 8.230 nan 0.000 0.446 176 L N -0.209 121.135 121.223 0.202 0.000 2.592 176 L HA 0.257 4.597 4.340 0.000 0.000 0.227 176 L C 1.028 178.038 176.870 0.235 0.000 1.127 176 L CA 0.333 55.332 54.840 0.264 0.000 0.884 176 L CB -0.114 42.160 42.059 0.358 0.000 1.065 176 L HN 0.409 nan 8.230 nan 0.000 0.457 177 G N -0.075 108.828 108.800 0.171 0.000 2.215 177 G HA2 -0.249 3.711 3.960 0.000 0.000 0.198 177 G HA3 -0.249 3.711 3.960 0.000 0.000 0.198 177 G C -0.298 174.539 174.900 -0.106 0.000 1.047 177 G CA -0.734 44.381 45.100 0.026 0.000 0.747 177 G HN 0.102 nan 8.290 nan 0.000 0.495 178 F N 0.806 120.574 119.950 -0.304 0.000 2.334 178 F HA 0.429 4.956 4.527 0.000 0.000 0.365 178 F C -1.628 173.730 175.800 -0.735 0.000 1.124 178 F CA -2.666 54.964 58.000 -0.616 0.000 1.166 178 F CB 1.549 39.931 39.000 -1.030 0.000 1.355 178 F HN -0.129 nan 8.300 nan 0.000 0.532 179 P HA -0.149 nan 4.420 nan 0.000 0.208 179 P C -0.552 176.861 177.300 0.188 0.000 1.341 179 P CA 0.847 63.986 63.100 0.065 0.000 1.235 179 P CB -0.756 31.147 31.700 0.338 0.000 1.764 180 F N 2.111 122.188 119.950 0.211 0.000 2.377 180 F HA 0.210 4.737 4.527 0.000 0.000 0.360 180 F C 1.637 177.522 175.800 0.142 0.000 1.147 180 F CA -1.351 56.759 58.000 0.185 0.000 1.170 180 F CB 0.367 39.487 39.000 0.200 0.000 1.339 180 F HN 0.069 nan 8.300 nan 0.000 0.552 181 R N 4.184 124.884 120.500 0.333 0.000 2.547 181 R HA -0.024 4.316 4.340 0.000 0.000 0.269 181 R C -0.601 175.792 176.300 0.155 0.000 0.968 181 R CA 0.793 57.007 56.100 0.189 0.000 1.101 181 R CB 0.521 30.891 30.300 0.116 0.000 0.898 181 R HN 0.645 nan 8.270 nan 0.000 0.416 182 K N 0.000 120.470 120.400 0.117 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.341 56.287 0.090 0.000 0.838 182 K CB 0.000 32.553 32.500 0.089 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543