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 2iaq_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPEVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQCDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DYTRSMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AETPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGADGMD FDEDNNLLVA NWGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPAN LHFKPQTKTI FVTEHENNAV WKFEWQRNGK DATA SEQUENCE KQYCETLKFG IF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.089 176.117 -0.047 0.000 1.063 3 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 3 I CB 0.000 37.942 38.000 -0.097 0.000 1.214 4 P HA 0.216 nan 4.420 nan 0.000 0.268 4 P C -0.834 176.469 177.300 0.006 0.000 1.204 4 P CA -0.047 63.049 63.100 -0.006 0.000 0.768 4 P CB 1.337 33.041 31.700 0.008 0.000 0.842 5 V N 4.707 124.629 119.914 0.013 0.000 2.540 5 V HA 0.421 4.598 4.120 0.094 0.000 0.302 5 V C 0.610 176.729 176.094 0.043 0.000 1.035 5 V CA -0.786 61.536 62.300 0.038 0.000 0.873 5 V CB 1.583 33.433 31.823 0.045 0.000 0.992 5 V HN 0.507 nan 8.190 nan 0.000 0.428 6 I N 0.951 121.561 120.570 0.067 0.000 2.607 6 I HA 0.733 4.959 4.170 0.094 0.000 0.305 6 I C -0.352 175.779 176.117 0.024 0.000 0.995 6 I CA -0.497 60.837 61.300 0.058 0.000 1.148 6 I CB 2.115 40.178 38.000 0.106 0.000 1.323 6 I HN 0.594 nan 8.210 nan 0.000 0.461 7 E N 4.731 124.936 120.200 0.007 0.000 3.108 7 E HA 0.340 4.747 4.350 0.094 0.000 0.228 7 E C -2.415 174.196 176.600 0.019 0.000 1.176 7 E CA -1.589 54.797 56.400 -0.024 0.000 0.881 7 E CB 0.724 30.388 29.700 -0.061 0.000 1.354 7 E HN 0.582 nan 8.360 nan 0.000 0.400 8 P HA 0.075 nan 4.420 nan 0.000 0.274 8 P C -0.352 177.006 177.300 0.097 0.000 1.237 8 P CA -0.724 62.410 63.100 0.056 0.000 0.793 8 P CB 1.027 32.769 31.700 0.069 0.000 0.977 9 L N 2.043 123.319 121.223 0.087 0.000 2.418 9 L HA 0.252 4.649 4.340 0.094 0.000 0.274 9 L C -0.713 176.249 176.870 0.154 0.000 1.135 9 L CA 0.097 55.016 54.840 0.132 0.000 0.870 9 L CB -1.064 41.051 42.059 0.094 0.000 1.154 9 L HN 0.144 nan 8.230 nan 0.000 0.462 10 F N 3.635 123.607 119.950 0.037 0.000 2.410 10 F HA 0.384 4.967 4.527 0.093 0.000 0.349 10 F C 0.758 176.767 175.800 0.348 0.000 1.117 10 F CA -0.323 57.767 58.000 0.150 0.000 1.104 10 F CB 1.317 40.257 39.000 -0.100 0.000 1.122 10 F HN 0.420 nan 8.300 nan 0.000 0.483 11 T N 3.672 118.510 114.554 0.472 0.000 2.794 11 T HA 0.200 4.606 4.350 0.094 0.000 0.280 11 T C -0.323 174.583 174.700 0.343 0.000 0.987 11 T CA -0.881 61.432 62.100 0.355 0.000 0.993 11 T CB 1.247 70.200 68.868 0.141 0.000 0.939 11 T HN 0.277 nan 8.240 nan 0.000 0.449 12 K N 2.598 123.070 120.400 0.121 0.000 2.451 12 K HA 0.195 4.572 4.320 0.094 0.000 0.280 12 K C 0.368 176.879 176.600 -0.148 0.000 1.020 12 K CA 0.222 56.316 56.287 -0.321 0.000 1.008 12 K CB 0.057 32.289 32.500 -0.448 0.000 0.917 12 K HN 0.338 nan 8.250 nan 0.000 0.478 13 V N 2.056 121.874 119.914 -0.160 0.000 2.721 13 V HA 0.179 4.355 4.120 0.094 0.000 0.236 13 V C 0.651 176.733 176.094 -0.021 0.000 1.116 13 V CA 0.970 63.272 62.300 0.003 0.000 1.148 13 V CB 0.569 32.493 31.823 0.167 0.000 0.886 13 V HN 0.900 nan 8.190 nan 0.000 0.490 14 T N -0.824 113.687 114.554 -0.072 0.000 2.802 14 T HA 0.493 4.899 4.350 0.094 0.000 0.311 14 T C -1.712 172.916 174.700 -0.120 0.000 1.405 14 T CA -0.508 61.556 62.100 -0.059 0.000 1.016 14 T CB 2.201 71.081 68.868 0.019 0.000 1.352 14 T HN 0.368 nan 8.240 nan 0.000 0.498 15 E N 0.632 120.777 120.200 -0.091 0.000 2.393 15 E HA 0.432 4.838 4.350 0.094 0.000 0.265 15 E C -1.141 175.432 176.600 -0.045 0.000 0.941 15 E CA -0.981 55.365 56.400 -0.090 0.000 0.801 15 E CB 1.055 30.696 29.700 -0.099 0.000 1.313 15 E HN 0.752 nan 8.360 nan 0.000 0.435 16 D N 1.004 121.384 120.400 -0.033 0.000 2.812 16 D HA -0.184 4.512 4.640 0.094 0.000 0.237 16 D C -0.805 175.485 176.300 -0.017 0.000 1.162 16 D CA 0.988 54.977 54.000 -0.019 0.000 0.740 16 D CB -1.086 39.702 40.800 -0.020 0.000 1.000 16 D HN 0.325 nan 8.370 nan 0.000 0.416 17 I N 0.522 121.086 120.570 -0.009 0.000 2.466 17 I HA 0.181 4.407 4.170 0.094 0.000 0.279 17 I C -2.294 173.813 176.117 -0.017 0.000 1.033 17 I CA -1.940 59.354 61.300 -0.011 0.000 1.123 17 I CB 1.805 39.806 38.000 0.001 0.000 1.237 17 I HN -0.348 nan 8.210 nan 0.000 0.460 18 P HA -0.006 nan 4.420 nan 0.000 0.257 18 P C 0.889 178.122 177.300 -0.111 0.000 1.189 18 P CA 0.797 63.860 63.100 -0.062 0.000 0.780 18 P CB 0.266 31.935 31.700 -0.052 0.000 0.772 19 G N 3.420 112.084 108.800 -0.227 0.000 2.221 19 G HA2 -0.207 3.809 3.960 0.094 0.000 0.265 19 G HA3 -0.207 3.809 3.960 0.094 0.000 0.265 19 G C 0.469 175.286 174.900 -0.138 0.000 1.041 19 G CA -0.202 44.600 45.100 -0.497 0.000 0.807 19 G HN 0.821 nan 8.290 nan 0.000 0.502 20 A N -0.609 122.242 122.820 0.051 0.000 2.589 20 A HA 0.381 4.757 4.320 0.094 0.000 0.259 20 A C 0.801 178.557 177.584 0.287 0.000 1.000 20 A CA 1.661 53.794 52.037 0.161 0.000 0.847 20 A CB 0.151 19.255 19.000 0.173 0.000 0.885 20 A HN 0.589 nan 8.150 nan 0.000 0.508 21 E N 0.803 121.101 120.200 0.164 0.000 2.442 21 E HA 0.528 4.934 4.350 0.094 0.000 0.271 21 E C 0.547 177.187 176.600 0.066 0.000 1.002 21 E CA 0.032 56.530 56.400 0.163 0.000 0.864 21 E CB 1.577 31.375 29.700 0.164 0.000 1.573 21 E HN 1.613 nan 8.360 nan 0.000 0.456 22 G N 2.834 111.673 108.800 0.064 0.000 2.421 22 G HA2 -0.189 3.827 3.960 0.094 0.000 0.300 22 G HA3 -0.189 3.827 3.960 0.094 0.000 0.300 22 G C -2.228 172.624 174.900 -0.080 0.000 0.974 22 G CA 0.219 45.321 45.100 0.003 0.000 1.062 22 G HN 0.151 nan 8.290 nan 0.000 0.514 23 P HA 0.406 nan 4.420 nan 0.000 0.268 23 P C -0.048 177.065 177.300 -0.311 0.000 1.204 23 P CA 0.170 63.196 63.100 -0.123 0.000 0.768 23 P CB 2.065 33.941 31.700 0.293 0.000 0.842 24 V N 4.577 124.198 119.914 -0.488 0.000 3.147 24 V HA 0.523 4.700 4.120 0.094 0.000 0.299 24 V C -1.711 174.292 176.094 -0.151 0.000 1.302 24 V CA -0.770 61.264 62.300 -0.443 0.000 1.015 24 V CB 1.976 33.623 31.823 -0.293 0.000 1.086 24 V HN 0.266 nan 8.190 nan 0.000 0.437 25 F N 4.028 124.135 119.950 0.262 0.000 2.469 25 F HA 0.614 5.197 4.527 0.094 0.000 0.332 25 F C 0.316 176.295 175.800 0.297 0.000 1.103 25 F CA -0.382 57.818 58.000 0.332 0.000 0.979 25 F CB 1.703 40.897 39.000 0.323 0.000 1.137 25 F HN 0.790 nan 8.300 nan 0.000 0.463 26 D N 1.483 122.179 120.400 0.494 0.000 2.511 26 D HA 0.189 4.886 4.640 0.094 0.000 0.276 26 D C 0.539 177.005 176.300 0.278 0.000 1.220 26 D CA -0.482 53.727 54.000 0.348 0.000 1.077 26 D CB 0.537 41.543 40.800 0.343 0.000 1.126 26 D HN 0.435 nan 8.370 nan 0.000 0.583 27 K N -1.110 119.404 120.400 0.189 0.000 2.362 27 K HA -0.006 4.371 4.320 0.094 0.000 0.200 27 K C 0.703 177.376 176.600 0.122 0.000 1.046 27 K CA 0.684 57.049 56.287 0.129 0.000 0.952 27 K CB -0.163 32.386 32.500 0.081 0.000 0.753 27 K HN 0.298 nan 8.250 nan 0.000 0.466 28 N N -0.217 118.572 118.700 0.148 0.000 2.270 28 N HA 0.036 4.833 4.740 0.094 0.000 0.198 28 N C 0.766 176.360 175.510 0.140 0.000 1.117 28 N CA 0.742 53.865 53.050 0.122 0.000 0.845 28 N CB 1.319 39.874 38.487 0.113 0.000 0.980 28 N HN 0.336 nan 8.380 nan 0.000 0.486 29 G N 0.599 109.519 108.800 0.201 0.000 2.159 29 G HA2 -0.232 3.784 3.960 0.094 0.000 0.256 29 G HA3 -0.232 3.784 3.960 0.094 0.000 0.256 29 G C -0.352 174.768 174.900 0.367 0.000 0.977 29 G CA -0.128 45.121 45.100 0.250 0.000 0.652 29 G HN 0.252 nan 8.290 nan 0.000 0.531 30 D N -0.418 120.137 120.400 0.259 0.000 2.372 30 D HA 0.479 5.175 4.640 0.094 0.000 0.243 30 D C 0.034 176.301 176.300 -0.056 0.000 1.121 30 D CA 0.035 54.068 54.000 0.056 0.000 0.898 30 D CB 0.826 41.573 40.800 -0.088 0.000 1.202 30 D HN 0.164 nan 8.370 nan 0.000 0.428 31 F N 2.107 121.724 119.950 -0.556 0.000 2.421 31 F HA 0.368 4.951 4.527 0.093 0.000 0.337 31 F C -0.967 174.330 175.800 -0.839 0.000 1.105 31 F CA -0.612 56.873 58.000 -0.857 0.000 1.049 31 F CB 0.722 39.168 39.000 -0.924 0.000 1.139 31 F HN 0.207 nan 8.300 nan 0.000 0.479 32 Y N 5.717 125.373 120.300 -1.073 0.000 2.536 32 Y HA 0.669 5.276 4.550 0.094 0.000 0.347 32 Y C -0.627 174.700 175.900 -0.955 0.000 1.000 32 Y CA -1.182 56.455 58.100 -0.771 0.000 1.051 32 Y CB 1.749 39.960 38.460 -0.414 0.000 1.259 32 Y HN 0.227 nan 8.280 nan 0.000 0.468 33 I N 2.634 122.963 120.570 -0.400 0.000 2.802 33 I HA 0.462 4.688 4.170 0.094 0.000 0.298 33 I C -0.927 175.109 176.117 -0.135 0.000 1.176 33 I CA -1.066 60.061 61.300 -0.288 0.000 1.025 33 I CB 2.072 39.944 38.000 -0.214 0.000 1.243 33 I HN 0.446 nan 8.210 nan 0.000 0.424 34 V N 1.160 121.021 119.914 -0.088 0.000 2.667 34 V HA 0.938 5.114 4.120 0.094 0.000 0.308 34 V C 0.063 176.133 176.094 -0.039 0.000 1.048 34 V CA -0.673 61.587 62.300 -0.067 0.000 0.928 34 V CB 1.589 33.372 31.823 -0.068 0.000 1.004 34 V HN 0.870 nan 8.190 nan 0.000 0.444 35 A N 5.060 127.849 122.820 -0.051 0.000 2.786 35 A HA 0.687 5.064 4.320 0.094 0.000 0.346 35 A C -1.265 176.283 177.584 -0.059 0.000 1.265 35 A CA -1.401 50.608 52.037 -0.047 0.000 0.858 35 A CB 0.407 19.378 19.000 -0.048 0.000 1.118 35 A HN 0.776 nan 8.150 nan 0.000 0.482 36 P HA -0.176 nan 4.420 nan 0.000 0.217 36 P C 0.619 177.875 177.300 -0.074 0.000 1.150 36 P CA 1.256 64.319 63.100 -0.061 0.000 0.832 36 P CB 0.333 32.015 31.700 -0.030 0.000 0.787 37 E N -0.372 119.783 120.200 -0.074 0.000 2.494 37 E HA 0.081 4.487 4.350 0.094 0.000 0.193 37 E C 0.124 176.687 176.600 -0.063 0.000 1.074 37 E CA -0.261 56.096 56.400 -0.072 0.000 0.867 37 E CB -0.057 29.595 29.700 -0.080 0.000 0.924 37 E HN 0.071 nan 8.360 nan 0.000 0.502 38 V N 3.144 123.020 119.914 -0.063 0.000 2.521 38 V HA 0.015 4.191 4.120 0.094 0.000 0.286 38 V C 0.273 176.333 176.094 -0.057 0.000 1.034 38 V CA 0.290 62.557 62.300 -0.054 0.000 1.045 38 V CB 0.400 32.190 31.823 -0.054 0.000 0.974 38 V HN 0.209 nan 8.190 nan 0.000 0.480 39 E N 4.095 124.267 120.200 -0.047 0.000 2.367 39 E HA 0.758 5.164 4.350 0.094 0.000 0.273 39 E C -1.870 174.708 176.600 -0.037 0.000 0.903 39 E CA -0.988 55.384 56.400 -0.046 0.000 0.764 39 E CB 2.476 32.149 29.700 -0.045 0.000 1.252 39 E HN 0.244 nan 8.360 nan 0.000 0.446 40 V N 2.034 121.925 119.914 -0.038 0.000 2.444 40 V HA 0.237 4.413 4.120 0.094 0.000 0.294 40 V C -0.186 175.889 176.094 -0.031 0.000 1.022 40 V CA -0.833 61.447 62.300 -0.033 0.000 0.850 40 V CB 0.483 32.285 31.823 -0.035 0.000 0.992 40 V HN 0.955 nan 8.190 nan 0.000 0.426 41 N N 3.837 122.523 118.700 -0.024 0.000 2.740 41 N HA -0.220 4.576 4.740 0.094 0.000 0.248 41 N C 1.106 176.605 175.510 -0.019 0.000 1.062 41 N CA 0.729 53.766 53.050 -0.021 0.000 0.704 41 N CB -0.882 37.591 38.487 -0.024 0.000 0.968 41 N HN 1.428 nan 8.380 nan 0.000 0.547 42 G N -1.680 107.109 108.800 -0.017 0.000 2.184 42 G HA2 -0.384 3.632 3.960 0.094 0.000 0.264 42 G HA3 -0.384 3.632 3.960 0.094 0.000 0.264 42 G C 0.137 175.026 174.900 -0.019 0.000 0.975 42 G CA 0.994 46.087 45.100 -0.012 0.000 0.642 42 G HN 0.398 nan 8.290 nan 0.000 0.536 43 K N 0.910 121.291 120.400 -0.031 0.000 2.123 43 K HA 0.620 4.997 4.320 0.094 0.000 0.259 43 K C -2.453 174.114 176.600 -0.056 0.000 0.960 43 K CA -2.264 53.998 56.287 -0.042 0.000 0.872 43 K CB 1.340 33.809 32.500 -0.053 0.000 1.079 43 K HN -0.037 nan 8.250 nan 0.000 0.440 44 P HA 0.074 nan 4.420 nan 0.000 0.267 44 P C -1.140 176.114 177.300 -0.076 0.000 1.205 44 P CA 0.087 63.132 63.100 -0.092 0.000 0.765 44 P CB 0.822 32.448 31.700 -0.124 0.000 0.828 45 A N 3.343 126.116 122.820 -0.078 0.000 3.339 45 A HA 0.512 4.889 4.320 0.094 0.000 0.219 45 A C 0.651 178.187 177.584 -0.081 0.000 0.974 45 A CA -0.281 51.712 52.037 -0.072 0.000 1.050 45 A CB -0.337 18.629 19.000 -0.058 0.000 1.271 45 A HN 0.561 nan 8.150 nan 0.000 0.565 46 G N 0.113 108.854 108.800 -0.098 0.000 2.559 46 G HA2 0.432 4.448 3.960 0.094 0.000 0.235 46 G HA3 0.432 4.448 3.960 0.094 0.000 0.235 46 G C -0.158 174.675 174.900 -0.112 0.000 1.266 46 G CA 0.141 45.179 45.100 -0.103 0.000 0.847 46 G HN 0.589 nan 8.290 nan 0.000 0.583 47 E N -0.374 119.767 120.200 -0.098 0.000 2.336 47 E HA 0.512 4.918 4.350 0.094 0.000 0.267 47 E C -0.768 175.773 176.600 -0.098 0.000 0.906 47 E CA -0.709 55.632 56.400 -0.097 0.000 0.781 47 E CB 2.619 32.276 29.700 -0.070 0.000 1.261 47 E HN 0.326 nan 8.360 nan 0.000 0.436 48 I N 2.741 123.252 120.570 -0.098 0.000 2.418 48 I HA 0.301 4.528 4.170 0.094 0.000 0.287 48 I C -1.218 174.876 176.117 -0.038 0.000 1.008 48 I CA -0.660 60.588 61.300 -0.086 0.000 1.104 48 I CB 0.788 38.715 38.000 -0.122 0.000 1.264 48 I HN 0.181 nan 8.210 nan 0.000 0.438 49 L N 6.124 127.332 121.223 -0.025 0.000 2.341 49 L HA 0.597 4.993 4.340 0.094 0.000 0.267 49 L C -0.079 176.789 176.870 -0.003 0.000 1.009 49 L CA -0.545 54.287 54.840 -0.013 0.000 0.819 49 L CB 1.587 43.617 42.059 -0.049 0.000 1.323 49 L HN 0.484 nan 8.230 nan 0.000 0.425 50 R N 2.003 122.476 120.500 -0.045 0.000 2.407 50 R HA 0.681 5.078 4.340 0.094 0.000 0.303 50 R C -1.317 174.866 176.300 -0.195 0.000 0.981 50 R CA -0.615 55.337 56.100 -0.246 0.000 0.905 50 R CB 0.929 31.107 30.300 -0.204 0.000 1.099 50 R HN 0.489 nan 8.270 nan 0.000 0.459 51 I N 3.393 123.826 120.570 -0.229 0.000 2.378 51 I HA 0.159 4.385 4.170 0.094 0.000 0.291 51 I C -0.277 175.825 176.117 -0.026 0.000 0.992 51 I CA -0.762 60.502 61.300 -0.059 0.000 1.154 51 I CB 1.479 39.534 38.000 0.091 0.000 1.315 51 I HN 0.635 nan 8.210 nan 0.000 0.448 52 D N 6.676 127.071 120.400 -0.009 0.000 2.352 52 D HA 0.146 4.842 4.640 0.094 0.000 0.245 52 D C 1.149 177.471 176.300 0.037 0.000 1.224 52 D CA -0.126 53.876 54.000 0.004 0.000 0.879 52 D CB 1.040 41.841 40.800 0.002 0.000 1.057 52 D HN 0.448 nan 8.370 nan 0.000 0.491 53 L N 3.394 124.647 121.223 0.051 0.000 2.265 53 L HA -0.151 4.245 4.340 0.094 0.000 0.215 53 L C 2.118 179.031 176.870 0.072 0.000 1.117 53 L CA 0.944 55.829 54.840 0.076 0.000 0.782 53 L CB -0.063 42.048 42.059 0.086 0.000 0.914 53 L HN 0.296 nan 8.230 nan 0.000 0.441 54 K N -0.790 119.641 120.400 0.052 0.000 2.243 54 K HA -0.037 4.339 4.320 0.094 0.000 0.201 54 K C 1.924 178.543 176.600 0.032 0.000 1.051 54 K CA 1.567 57.880 56.287 0.043 0.000 0.970 54 K CB 0.106 32.627 32.500 0.035 0.000 0.755 54 K HN 0.386 nan 8.250 nan 0.000 0.465 55 T N -4.452 110.118 114.554 0.027 0.000 2.955 55 T HA 0.225 4.631 4.350 0.094 0.000 0.251 55 T C 1.472 176.180 174.700 0.014 0.000 1.002 55 T CA 0.449 62.559 62.100 0.017 0.000 0.970 55 T CB 0.835 69.710 68.868 0.011 0.000 1.091 55 T HN 0.239 nan 8.240 nan 0.000 0.495 56 G N 1.800 110.614 108.800 0.023 0.000 2.176 56 G HA2 -0.240 3.776 3.960 0.094 0.000 0.253 56 G HA3 -0.240 3.776 3.960 0.094 0.000 0.253 56 G C -0.014 174.891 174.900 0.008 0.000 0.979 56 G CA 0.111 45.223 45.100 0.020 0.000 0.641 56 G HN 0.678 nan 8.290 nan 0.000 0.530 57 K N 0.820 121.223 120.400 0.004 0.000 2.401 57 K HA 0.343 4.719 4.320 0.094 0.000 0.278 57 K C 0.431 177.025 176.600 -0.009 0.000 1.018 57 K CA 0.302 56.586 56.287 -0.004 0.000 0.981 57 K CB 0.480 32.977 32.500 -0.004 0.000 0.933 57 K HN 0.259 nan 8.250 nan 0.000 0.477 58 K N 1.542 121.934 120.400 -0.014 0.000 2.159 58 K HA 0.268 4.644 4.320 0.094 0.000 0.266 58 K C -0.650 175.936 176.600 -0.023 0.000 0.975 58 K CA -0.479 55.795 56.287 -0.022 0.000 0.865 58 K CB 1.836 34.322 32.500 -0.022 0.000 1.087 58 K HN 0.364 nan 8.250 nan 0.000 0.446 59 T N 1.517 116.054 114.554 -0.028 0.000 2.890 59 T HA 0.169 4.575 4.350 0.094 0.000 0.295 59 T C -0.634 174.057 174.700 -0.014 0.000 0.993 59 T CA -0.660 61.429 62.100 -0.019 0.000 0.979 59 T CB 1.122 69.981 68.868 -0.016 0.000 0.967 59 T HN 0.179 nan 8.240 nan 0.000 0.441 60 V N 6.141 126.047 119.914 -0.013 0.000 2.397 60 V HA 0.153 4.329 4.120 0.094 0.000 0.262 60 V C 1.657 177.749 176.094 -0.003 0.000 1.047 60 V CA 0.008 62.299 62.300 -0.015 0.000 1.003 60 V CB -0.306 31.503 31.823 -0.024 0.000 1.037 60 V HN 0.898 nan 8.190 nan 0.000 0.480 61 I N 1.693 122.270 120.570 0.010 0.000 3.030 61 I HA 0.261 4.487 4.170 0.094 0.000 0.270 61 I C 0.769 176.889 176.117 0.005 0.000 1.211 61 I CA 0.572 61.886 61.300 0.023 0.000 1.479 61 I CB 0.349 38.388 38.000 0.065 0.000 1.105 61 I HN 0.600 nan 8.210 nan 0.000 0.447 62 C N 1.275 120.558 119.300 -0.028 0.000 2.891 62 C HA 0.477 4.994 4.460 0.094 0.000 0.342 62 C C -0.692 174.231 174.990 -0.112 0.000 1.126 62 C CA -0.775 58.207 59.018 -0.060 0.000 1.322 62 C CB 1.625 29.308 27.740 -0.094 0.000 1.763 62 C HN 0.440 nan 8.230 nan 0.000 0.491 63 K N 5.566 125.896 120.400 -0.116 0.000 2.842 63 K HA 0.353 4.729 4.320 0.094 0.000 0.176 63 K C -2.319 174.168 176.600 -0.189 0.000 1.080 63 K CA -1.007 55.201 56.287 -0.131 0.000 0.954 63 K CB 0.892 33.351 32.500 -0.068 0.000 1.203 63 K HN 0.667 nan 8.250 nan 0.000 0.611 64 P HA -0.069 nan 4.420 nan 0.000 0.264 64 P C -1.071 176.075 177.300 -0.256 0.000 1.183 64 P CA 0.357 63.035 63.100 -0.704 0.000 0.763 64 P CB 0.805 31.860 31.700 -1.076 0.000 0.807 65 E N 1.526 121.729 120.200 0.005 0.000 2.354 65 E HA 0.487 4.894 4.350 0.094 0.000 0.283 65 E C -1.834 174.913 176.600 0.245 0.000 0.938 65 E CA -1.086 55.377 56.400 0.104 0.000 0.777 65 E CB 1.156 30.892 29.700 0.059 0.000 1.222 65 E HN 0.032 nan 8.360 nan 0.000 0.423 66 V N 3.808 123.844 119.914 0.204 0.000 2.349 66 V HA 0.395 4.571 4.120 0.094 0.000 0.284 66 V C -0.317 175.900 176.094 0.204 0.000 1.014 66 V CA -0.980 61.434 62.300 0.189 0.000 0.826 66 V CB 0.776 32.692 31.823 0.156 0.000 1.009 66 V HN 0.845 nan 8.190 nan 0.000 0.431 67 N N 4.231 123.017 118.700 0.144 0.000 2.754 67 N HA -0.207 4.589 4.740 0.094 0.000 0.248 67 N C 1.157 176.725 175.510 0.098 0.000 1.093 67 N CA 1.492 54.626 53.050 0.139 0.000 0.699 67 N CB -1.178 37.422 38.487 0.188 0.000 1.016 67 N HN 1.467 nan 8.380 nan 0.000 0.552 68 G N -1.867 106.947 108.800 0.023 0.000 2.241 68 G HA2 -0.367 3.650 3.960 0.094 0.000 0.244 68 G HA3 -0.367 3.650 3.960 0.094 0.000 0.244 68 G C -0.153 174.625 174.900 -0.204 0.000 0.998 68 G CA 0.305 45.333 45.100 -0.120 0.000 0.621 68 G HN 0.428 nan 8.290 nan 0.000 0.519 69 Y N 2.120 122.421 120.300 0.001 0.000 2.452 69 Y HA 0.498 5.104 4.550 0.094 0.000 0.348 69 Y C 1.415 177.300 175.900 -0.025 0.000 0.985 69 Y CA 0.072 58.165 58.100 -0.011 0.000 1.214 69 Y CB 1.035 39.492 38.460 -0.005 0.000 1.136 69 Y HN 0.320 nan 8.280 nan 0.000 0.523 70 G N 1.924 110.753 108.800 0.048 0.000 2.483 70 G HA2 0.414 4.430 3.960 0.094 0.000 0.248 70 G HA3 0.414 4.430 3.960 0.094 0.000 0.248 70 G C 0.370 175.252 174.900 -0.028 0.000 1.248 70 G CA -0.215 44.879 45.100 -0.011 0.000 0.838 70 G HN 0.821 nan 8.290 nan 0.000 0.566 71 G N -0.753 107.997 108.800 -0.083 0.000 2.528 71 G HA2 0.509 4.526 3.960 0.094 0.000 0.289 71 G HA3 0.509 4.526 3.960 0.094 0.000 0.289 71 G C -0.202 174.623 174.900 -0.125 0.000 1.192 71 G CA -0.772 44.263 45.100 -0.110 0.000 0.921 71 G HN 0.597 nan 8.290 nan 0.000 0.512 72 I N 2.096 122.592 120.570 -0.122 0.000 2.905 72 I HA 0.201 4.428 4.170 0.094 0.000 0.297 72 I C -2.225 173.842 176.117 -0.084 0.000 1.358 72 I CA -1.616 59.615 61.300 -0.115 0.000 0.975 72 I CB 1.847 39.757 38.000 -0.150 0.000 1.857 72 I HN 0.226 nan 8.210 nan 0.000 0.612 73 P HA 0.050 nan 4.420 nan 0.000 0.267 73 P C 0.304 177.573 177.300 -0.051 0.000 1.209 73 P CA 0.309 63.353 63.100 -0.092 0.000 0.763 73 P CB 1.965 33.587 31.700 -0.130 0.000 0.816 74 A N 3.312 126.117 122.820 -0.026 0.000 2.242 74 A HA 0.539 4.916 4.320 0.094 0.000 0.205 74 A C 0.879 178.478 177.584 0.024 0.000 1.353 74 A CA 0.578 52.625 52.037 0.017 0.000 1.005 74 A CB 0.248 19.277 19.000 0.049 0.000 1.127 74 A HN 0.599 nan 8.150 nan 0.000 0.498 75 G N -1.274 107.526 108.800 -0.001 0.000 2.696 75 G HA2 0.509 4.526 3.960 0.094 0.000 0.295 75 G HA3 0.509 4.526 3.960 0.094 0.000 0.295 75 G C -1.131 173.762 174.900 -0.012 0.000 1.398 75 G CA -0.271 44.834 45.100 0.008 0.000 0.920 75 G HN 0.387 nan 8.290 nan 0.000 0.492 76 C N 0.215 119.511 119.300 -0.007 0.000 2.994 76 C HA 0.897 5.414 4.460 0.094 0.000 0.304 76 C C -0.896 174.132 174.990 0.063 0.000 1.273 76 C CA -0.975 58.042 59.018 -0.002 0.000 1.537 76 C CB 2.104 29.804 27.740 -0.067 0.000 2.001 76 C HN 0.701 nan 8.230 nan 0.000 0.471 77 Q N 0.431 120.323 119.800 0.152 0.000 2.309 77 Q HA 0.366 4.762 4.340 0.094 0.000 0.273 77 Q C -1.066 175.202 176.000 0.448 0.000 1.040 77 Q CA -0.179 55.815 55.803 0.318 0.000 0.834 77 Q CB 2.136 31.035 28.738 0.268 0.000 1.345 77 Q HN 0.958 nan 8.270 nan 0.000 0.414 78 C N 1.721 121.293 119.300 0.453 0.000 2.401 78 C HA 0.424 4.940 4.460 0.094 0.000 0.365 78 C C 0.333 175.581 174.990 0.429 0.000 1.250 78 C CA -0.049 59.197 59.018 0.381 0.000 2.131 78 C CB 0.546 28.455 27.740 0.280 0.000 2.445 78 C HN 0.769 nan 8.230 nan 0.000 0.550 79 D N 1.570 122.189 120.400 0.365 0.000 2.329 79 D HA 0.255 4.951 4.640 0.094 0.000 0.246 79 D C 0.947 177.218 176.300 -0.048 0.000 1.111 79 D CA -0.166 53.948 54.000 0.190 0.000 0.941 79 D CB 0.767 41.808 40.800 0.403 0.000 1.169 79 D HN 0.683 nan 8.370 nan 0.000 0.441 80 R N 0.907 121.224 120.500 -0.306 0.000 2.087 80 R HA -0.010 4.387 4.340 0.094 0.000 0.213 80 R C 0.674 176.853 176.300 -0.202 0.000 1.137 80 R CA 0.428 56.263 56.100 -0.442 0.000 1.022 80 R CB 0.046 29.707 30.300 -1.065 0.000 0.920 80 R HN 0.399 nan 8.270 nan 0.000 0.451 81 D N 0.474 120.797 120.400 -0.129 0.000 2.310 81 D HA 0.044 4.740 4.640 0.094 0.000 0.212 81 D C -0.182 176.134 176.300 0.026 0.000 0.965 81 D CA 0.903 54.883 54.000 -0.032 0.000 0.879 81 D CB 0.508 41.310 40.800 0.003 0.000 0.921 81 D HN 0.297 nan 8.370 nan 0.000 0.510 82 A N 0.022 122.869 122.820 0.045 0.000 2.520 82 A HA 0.312 4.689 4.320 0.094 0.000 0.298 82 A C -0.694 176.931 177.584 0.069 0.000 1.051 82 A CA -0.739 51.336 52.037 0.063 0.000 0.690 82 A CB 1.083 20.132 19.000 0.082 0.000 1.281 82 A HN -0.016 nan 8.150 nan 0.000 0.402 83 N N 1.998 120.733 118.700 0.059 0.000 2.605 83 N HA 0.167 4.963 4.740 0.094 0.000 0.258 83 N C -0.472 175.064 175.510 0.044 0.000 1.156 83 N CA 0.214 53.303 53.050 0.065 0.000 1.008 83 N CB 0.128 38.657 38.487 0.070 0.000 1.354 83 N HN 0.733 nan 8.380 nan 0.000 0.509 84 Q N 2.059 121.892 119.800 0.055 0.000 2.456 84 Q HA 0.416 4.812 4.340 0.094 0.000 0.284 84 Q C -1.604 174.405 176.000 0.015 0.000 1.061 84 Q CA -1.057 54.740 55.803 -0.010 0.000 0.799 84 Q CB 1.431 30.148 28.738 -0.035 0.000 1.445 84 Q HN 0.131 nan 8.270 nan 0.000 0.411 85 L N 1.955 123.114 121.223 -0.107 0.000 2.307 85 L HA 0.518 4.915 4.340 0.094 0.000 0.284 85 L C -0.817 175.987 176.870 -0.111 0.000 1.023 85 L CA -0.378 54.427 54.840 -0.060 0.000 0.810 85 L CB 0.642 42.567 42.059 -0.222 0.000 1.231 85 L HN 0.690 nan 8.230 nan 0.000 0.423 86 F N 2.472 122.450 119.950 0.048 0.000 2.391 86 F HA 0.427 5.010 4.527 0.094 0.000 0.359 86 F C 0.328 176.081 175.800 -0.077 0.000 1.122 86 F CA -0.491 57.501 58.000 -0.012 0.000 1.120 86 F CB 1.597 40.597 39.000 -0.001 0.000 1.142 86 F HN 0.057 nan 8.300 nan 0.000 0.483 87 V N 3.903 123.802 119.914 -0.024 0.000 2.409 87 V HA 0.584 4.761 4.120 0.094 0.000 0.291 87 V C -0.009 176.043 176.094 -0.069 0.000 1.020 87 V CA -1.130 61.134 62.300 -0.060 0.000 0.848 87 V CB 1.428 33.180 31.823 -0.118 0.000 0.990 87 V HN 0.827 nan 8.190 nan 0.000 0.430 88 A N 3.546 126.334 122.820 -0.054 0.000 2.404 88 A HA 0.452 4.828 4.320 0.094 0.000 0.273 88 A C -0.094 177.454 177.584 -0.061 0.000 1.144 88 A CA -0.062 51.940 52.037 -0.059 0.000 0.806 88 A CB 0.057 19.033 19.000 -0.040 0.000 1.080 88 A HN 0.808 nan 8.150 nan 0.000 0.509 89 D N 2.928 123.285 120.400 -0.071 0.000 2.408 89 D HA 0.320 5.017 4.640 0.094 0.000 0.243 89 D C 0.706 176.984 176.300 -0.035 0.000 1.075 89 D CA -0.546 53.413 54.000 -0.068 0.000 0.832 89 D CB 1.494 42.236 40.800 -0.097 0.000 1.162 89 D HN 0.407 nan 8.370 nan 0.000 0.515 90 M N 3.242 122.836 119.600 -0.009 0.000 2.446 90 M HA -0.061 4.475 4.480 0.094 0.000 0.263 90 M C 1.508 177.862 176.300 0.090 0.000 1.066 90 M CA 1.292 56.630 55.300 0.064 0.000 1.087 90 M CB 0.135 32.800 32.600 0.108 0.000 1.406 90 M HN 0.249 nan 8.290 nan 0.000 0.459 91 R N -1.591 118.909 120.500 0.001 0.000 2.257 91 R HA 0.324 4.720 4.340 0.094 0.000 0.195 91 R C 1.433 177.725 176.300 -0.013 0.000 0.921 91 R CA 0.678 56.781 56.100 0.005 0.000 1.069 91 R CB -0.049 30.222 30.300 -0.048 0.000 1.115 91 R HN 0.367 nan 8.270 nan 0.000 0.571 92 L N -0.422 120.780 121.223 -0.035 0.000 2.693 92 L HA 0.303 4.699 4.340 0.094 0.000 0.235 92 L C 1.149 177.982 176.870 -0.062 0.000 1.127 92 L CA 0.355 55.171 54.840 -0.039 0.000 0.914 92 L CB 0.281 42.322 42.059 -0.029 0.000 1.193 92 L HN 0.300 nan 8.230 nan 0.000 0.502 93 G N 1.309 110.065 108.800 -0.074 0.000 2.650 93 G HA2 -0.303 3.713 3.960 0.094 0.000 0.264 93 G HA3 -0.303 3.713 3.960 0.094 0.000 0.264 93 G C -0.721 174.096 174.900 -0.137 0.000 1.263 93 G CA 0.050 45.077 45.100 -0.121 0.000 0.960 93 G HN 0.028 nan 8.290 nan 0.000 0.548 94 L N 1.180 122.300 121.223 -0.173 0.000 2.341 94 L HA 0.873 5.269 4.340 0.094 0.000 0.278 94 L C -0.316 176.460 176.870 -0.156 0.000 1.005 94 L CA -0.726 54.007 54.840 -0.179 0.000 0.818 94 L CB 1.440 43.335 42.059 -0.273 0.000 1.259 94 L HN 0.636 nan 8.230 nan 0.000 0.418 95 L N 5.050 126.193 121.223 -0.134 0.000 2.370 95 L HA 0.701 5.098 4.340 0.094 0.000 0.266 95 L C -1.039 175.694 176.870 -0.229 0.000 1.002 95 L CA -1.126 53.647 54.840 -0.110 0.000 0.818 95 L CB 2.249 44.268 42.059 -0.067 0.000 1.325 95 L HN 0.228 nan 8.230 nan 0.000 0.418 96 V N 2.786 122.541 119.914 -0.264 0.000 2.378 96 V HA 0.409 4.586 4.120 0.094 0.000 0.288 96 V C -0.225 175.741 176.094 -0.213 0.000 1.016 96 V CA -0.584 61.427 62.300 -0.483 0.000 0.840 96 V CB 1.938 33.402 31.823 -0.599 0.000 0.994 96 V HN 0.425 nan 8.190 nan 0.000 0.431 97 V N 5.112 124.903 119.914 -0.205 0.000 2.417 97 V HA 0.460 4.636 4.120 0.094 0.000 0.291 97 V C -0.083 175.936 176.094 -0.125 0.000 1.024 97 V CA -0.778 61.461 62.300 -0.102 0.000 0.861 97 V CB 1.684 33.427 31.823 -0.134 0.000 0.985 97 V HN 0.780 nan 8.190 nan 0.000 0.436 98 Q N 1.742 121.502 119.800 -0.067 0.000 2.256 98 Q HA 0.262 4.658 4.340 0.094 0.000 0.232 98 Q C 1.498 177.469 176.000 -0.049 0.000 0.965 98 Q CA 0.186 55.955 55.803 -0.056 0.000 0.908 98 Q CB 1.056 29.778 28.738 -0.027 0.000 1.209 98 Q HN 0.960 nan 8.270 nan 0.000 0.489 99 T N -2.508 112.033 114.554 -0.021 0.000 2.962 99 T HA -0.150 4.257 4.350 0.094 0.000 0.270 99 T C 0.804 175.534 174.700 0.050 0.000 1.088 99 T CA 1.369 63.487 62.100 0.031 0.000 1.127 99 T CB -0.115 68.806 68.868 0.088 0.000 0.883 99 T HN 0.601 nan 8.240 nan 0.000 0.493 100 D N 0.963 121.381 120.400 0.030 0.000 2.363 100 D HA 0.210 4.906 4.640 0.094 0.000 0.226 100 D C 1.698 178.017 176.300 0.032 0.000 1.020 100 D CA 0.641 54.659 54.000 0.031 0.000 0.892 100 D CB -0.792 40.020 40.800 0.021 0.000 0.900 100 D HN 0.607 nan 8.370 nan 0.000 0.531 101 G N -0.070 108.748 108.800 0.030 0.000 2.195 101 G HA2 -0.268 3.749 3.960 0.094 0.000 0.246 101 G HA3 -0.268 3.749 3.960 0.094 0.000 0.246 101 G C 0.528 175.479 174.900 0.085 0.000 0.984 101 G CA 0.428 45.552 45.100 0.041 0.000 0.633 101 G HN 0.789 nan 8.290 nan 0.000 0.525 102 T N -0.422 114.173 114.554 0.067 0.000 2.868 102 T HA 0.695 5.101 4.350 0.094 0.000 0.292 102 T C -0.057 174.723 174.700 0.132 0.000 1.028 102 T CA 0.327 62.472 62.100 0.076 0.000 1.059 102 T CB 1.767 70.627 68.868 -0.013 0.000 0.991 102 T HN 1.634 nan 8.240 nan 0.000 0.531 103 F N -1.729 118.173 119.950 -0.080 0.000 2.685 103 F HA 0.874 5.458 4.527 0.095 0.000 0.315 103 F C -1.339 174.402 175.800 -0.098 0.000 1.126 103 F CA -1.255 56.681 58.000 -0.106 0.000 0.950 103 F CB 1.493 40.426 39.000 -0.112 0.000 1.360 103 F HN 0.463 nan 8.300 nan 0.000 0.469 104 E N 0.913 121.017 120.200 -0.161 0.000 2.314 104 E HA 0.196 4.602 4.350 0.094 0.000 0.272 104 E C -1.731 174.846 176.600 -0.037 0.000 0.884 104 E CA -0.698 55.558 56.400 -0.239 0.000 0.753 104 E CB 2.532 32.128 29.700 -0.172 0.000 1.213 104 E HN 0.836 nan 8.360 nan 0.000 0.432 105 E N 3.753 123.925 120.200 -0.046 0.000 2.194 105 E HA 0.110 4.516 4.350 0.094 0.000 0.284 105 E C 0.884 177.442 176.600 -0.069 0.000 1.035 105 E CA -0.384 56.018 56.400 0.003 0.000 0.836 105 E CB 0.539 30.254 29.700 0.025 0.000 1.070 105 E HN 0.357 nan 8.360 nan 0.000 0.401 106 I N 2.875 123.375 120.570 -0.117 0.000 2.202 106 I HA -0.044 4.182 4.170 0.094 0.000 0.242 106 I C 0.925 176.975 176.117 -0.110 0.000 1.091 106 I CA 1.089 62.292 61.300 -0.161 0.000 1.368 106 I CB -0.862 36.923 38.000 -0.358 0.000 1.058 106 I HN 0.486 nan 8.210 nan 0.000 0.410 107 A N -0.103 122.644 122.820 -0.121 0.000 2.547 107 A HA 0.487 4.864 4.320 0.094 0.000 0.297 107 A C 0.460 177.991 177.584 -0.089 0.000 1.056 107 A CA -0.583 51.403 52.037 -0.087 0.000 0.688 107 A CB 1.351 20.299 19.000 -0.086 0.000 1.282 107 A HN 0.086 nan 8.150 nan 0.000 0.400 108 K N 0.235 120.598 120.400 -0.061 0.000 2.354 108 K HA 0.187 4.563 4.320 0.094 0.000 0.194 108 K C -0.041 176.529 176.600 -0.049 0.000 1.045 108 K CA 0.784 57.037 56.287 -0.057 0.000 1.026 108 K CB 0.396 32.870 32.500 -0.044 0.000 0.866 108 K HN 0.605 nan 8.250 nan 0.000 0.530 109 K N 1.242 121.619 120.400 -0.039 0.000 2.508 109 K HA 0.108 4.484 4.320 0.094 0.000 0.260 109 K C -1.366 175.228 176.600 -0.009 0.000 0.949 109 K CA -0.836 55.441 56.287 -0.018 0.000 0.834 109 K CB 1.907 34.404 32.500 -0.005 0.000 1.365 109 K HN -0.044 nan 8.250 nan 0.000 0.437 110 D N -0.528 119.888 120.400 0.027 0.000 2.478 110 D HA 0.012 4.708 4.640 0.094 0.000 0.269 110 D C 0.972 177.304 176.300 0.055 0.000 1.232 110 D CA -0.453 53.585 54.000 0.063 0.000 1.059 110 D CB 0.363 41.277 40.800 0.190 0.000 1.104 110 D HN 0.396 nan 8.370 nan 0.000 0.566 111 S N -1.326 114.411 115.700 0.062 0.000 2.440 111 S HA -0.176 4.351 4.470 0.094 0.000 0.238 111 S C 1.015 175.630 174.600 0.026 0.000 1.010 111 S CA 0.709 58.929 58.200 0.034 0.000 0.972 111 S CB -0.428 62.785 63.200 0.023 0.000 0.774 111 S HN 0.497 nan 8.310 nan 0.000 0.501 112 E N 0.695 120.916 120.200 0.036 0.000 2.444 112 E HA 0.261 4.668 4.350 0.094 0.000 0.191 112 E C 1.334 177.946 176.600 0.021 0.000 1.041 112 E CA 0.421 56.835 56.400 0.024 0.000 0.883 112 E CB -0.006 29.708 29.700 0.024 0.000 1.024 112 E HN 0.674 nan 8.360 nan 0.000 0.470 113 G N 2.364 111.177 108.800 0.022 0.000 2.184 113 G HA2 -0.361 3.655 3.960 0.094 0.000 0.264 113 G HA3 -0.361 3.655 3.960 0.094 0.000 0.264 113 G C 0.542 175.451 174.900 0.016 0.000 0.975 113 G CA 0.607 45.715 45.100 0.015 0.000 0.642 113 G HN 0.320 nan 8.290 nan 0.000 0.536 114 R N 0.361 120.879 120.500 0.029 0.000 2.490 114 R HA 0.504 4.900 4.340 0.094 0.000 0.280 114 R C 0.687 177.008 176.300 0.035 0.000 1.077 114 R CA -0.724 55.396 56.100 0.032 0.000 1.065 114 R CB 0.315 30.644 30.300 0.048 0.000 1.003 114 R HN 0.236 nan 8.270 nan 0.000 0.470 115 R N 2.419 122.931 120.500 0.020 0.000 2.585 115 R HA -0.074 4.322 4.340 0.094 0.000 0.275 115 R C 0.197 176.515 176.300 0.030 0.000 1.018 115 R CA 0.204 56.309 56.100 0.008 0.000 1.072 115 R CB 0.258 30.554 30.300 -0.007 0.000 0.953 115 R HN 0.480 nan 8.270 nan 0.000 0.419 116 M N 2.149 121.745 119.600 -0.007 0.000 2.243 116 M HA 0.048 4.584 4.480 0.094 0.000 0.341 116 M C -0.465 175.837 176.300 0.003 0.000 1.130 116 M CA 0.884 56.160 55.300 -0.040 0.000 1.162 116 M CB 0.847 33.367 32.600 -0.133 0.000 1.497 116 M HN 0.457 nan 8.290 nan 0.000 0.456 117 Q N 1.775 121.607 119.800 0.053 0.000 2.226 117 Q HA 0.593 4.989 4.340 0.094 0.000 0.256 117 Q C -0.117 175.907 176.000 0.040 0.000 0.962 117 Q CA -0.696 55.170 55.803 0.105 0.000 0.887 117 Q CB 1.433 30.313 28.738 0.237 0.000 1.282 117 Q HN 0.980 nan 8.270 nan 0.000 0.449 118 G N 0.595 109.431 108.800 0.059 0.000 2.398 118 G HA2 0.222 4.238 3.960 0.094 0.000 0.246 118 G HA3 0.222 4.238 3.960 0.094 0.000 0.246 118 G C -0.378 174.533 174.900 0.018 0.000 1.289 118 G CA -0.271 44.855 45.100 0.043 0.000 0.869 118 G HN 0.578 nan 8.290 nan 0.000 0.543 119 C N 2.061 121.350 119.300 -0.018 0.000 2.349 119 C HA 0.466 4.982 4.460 0.094 0.000 0.361 119 C C 1.533 176.502 174.990 -0.035 0.000 1.189 119 C CA -0.733 58.266 59.018 -0.031 0.000 2.155 119 C CB 1.864 29.573 27.740 -0.051 0.000 2.336 119 C HN 0.949 nan 8.230 nan 0.000 0.540 120 N N -0.149 118.522 118.700 -0.050 0.000 2.612 120 N HA 0.076 4.872 4.740 0.094 0.000 0.224 120 N C -0.582 174.928 175.510 0.001 0.000 1.051 120 N CA 0.562 53.598 53.050 -0.023 0.000 0.889 120 N CB 0.557 39.009 38.487 -0.057 0.000 1.449 120 N HN 0.804 nan 8.380 nan 0.000 0.442 121 D N -0.492 119.902 120.400 -0.010 0.000 2.596 121 D HA 0.465 5.161 4.640 0.094 0.000 0.262 121 D C -1.129 175.168 176.300 -0.005 0.000 1.210 121 D CA -0.280 53.725 54.000 0.008 0.000 0.873 121 D CB 2.302 43.121 40.800 0.032 0.000 1.408 121 D HN 0.345 nan 8.370 nan 0.000 0.441 122 C N -0.158 119.143 119.300 0.003 0.000 3.288 122 C HA 1.044 5.561 4.460 0.094 0.000 0.318 122 C C -1.283 173.712 174.990 0.009 0.000 1.356 122 C CA -0.852 58.151 59.018 -0.024 0.000 1.359 122 C CB 0.813 28.488 27.740 -0.108 0.000 1.688 122 C HN 0.728 nan 8.230 nan 0.000 0.467 123 A N 0.775 123.599 122.820 0.006 0.000 2.456 123 A HA 0.734 5.111 4.320 0.094 0.000 0.288 123 A C -1.252 176.409 177.584 0.129 0.000 1.042 123 A CA -0.192 51.907 52.037 0.102 0.000 0.738 123 A CB 0.583 19.662 19.000 0.131 0.000 1.266 123 A HN 0.847 nan 8.150 nan 0.000 0.407 124 F N 2.208 122.253 119.950 0.158 0.000 2.412 124 F HA 0.361 4.946 4.527 0.096 0.000 0.348 124 F C 0.919 176.794 175.800 0.125 0.000 1.102 124 F CA 0.114 58.137 58.000 0.038 0.000 1.196 124 F CB 1.288 40.265 39.000 -0.038 0.000 1.144 124 F HN 0.786 nan 8.300 nan 0.000 0.541 125 D N 1.691 122.307 120.400 0.359 0.000 2.432 125 D HA 0.050 4.746 4.640 0.094 0.000 0.258 125 D C 0.426 176.909 176.300 0.303 0.000 1.146 125 D CA -0.339 53.895 54.000 0.390 0.000 1.015 125 D CB 0.232 41.293 40.800 0.435 0.000 1.107 125 D HN 0.604 nan 8.370 nan 0.000 0.529 126 Y N -0.977 119.511 120.300 0.313 0.000 2.574 126 Y HA -0.058 4.550 4.550 0.096 0.000 0.294 126 Y C 1.393 177.365 175.900 0.118 0.000 1.142 126 Y CA 0.253 58.413 58.100 0.101 0.000 1.314 126 Y CB 0.150 38.517 38.460 -0.155 0.000 0.991 126 Y HN 0.403 nan 8.280 nan 0.000 0.555 127 E N -0.722 119.610 120.200 0.220 0.000 2.479 127 E HA 0.097 4.503 4.350 0.094 0.000 0.193 127 E C 1.559 178.141 176.600 -0.030 0.000 1.049 127 E CA 0.423 56.891 56.400 0.113 0.000 0.870 127 E CB 0.434 30.204 29.700 0.116 0.000 0.944 127 E HN 0.547 nan 8.360 nan 0.000 0.492 128 G N 1.748 110.361 108.800 -0.312 0.000 2.175 128 G HA2 -0.215 3.802 3.960 0.094 0.000 0.244 128 G HA3 -0.215 3.802 3.960 0.094 0.000 0.244 128 G C -0.004 174.758 174.900 -0.230 0.000 0.982 128 G CA -0.327 44.409 45.100 -0.607 0.000 0.641 128 G HN 0.150 nan 8.290 nan 0.000 0.527 129 N N 0.183 118.803 118.700 -0.133 0.000 2.514 129 N HA 0.470 5.267 4.740 0.094 0.000 0.277 129 N C -0.442 174.910 175.510 -0.265 0.000 1.126 129 N CA -0.207 52.701 53.050 -0.237 0.000 0.978 129 N CB 1.862 40.141 38.487 -0.347 0.000 1.106 129 N HN 0.261 nan 8.380 nan 0.000 0.461 130 L N 3.266 124.234 121.223 -0.425 0.000 2.265 130 L HA 0.421 4.817 4.340 0.094 0.000 0.289 130 L C -1.322 175.251 176.870 -0.494 0.000 1.033 130 L CA -0.651 53.867 54.840 -0.537 0.000 0.814 130 L CB 0.259 41.885 42.059 -0.722 0.000 1.203 130 L HN 0.424 nan 8.230 nan 0.000 0.423 131 W N 6.756 127.952 121.300 -0.173 0.000 2.331 131 W HA 0.623 5.339 4.660 0.093 0.000 0.306 131 W C -0.420 176.030 176.519 -0.116 0.000 1.162 131 W CA -0.273 57.000 57.345 -0.120 0.000 1.232 131 W CB 0.623 30.007 29.460 -0.126 0.000 1.235 131 W HN 0.286 nan 8.180 nan 0.000 0.479 132 I N 3.013 123.645 120.570 0.105 0.000 2.569 132 I HA 0.412 4.639 4.170 0.094 0.000 0.296 132 I C 0.235 176.394 176.117 0.069 0.000 1.028 132 I CA -1.132 60.202 61.300 0.058 0.000 1.082 132 I CB 2.093 40.115 38.000 0.037 0.000 1.264 132 I HN 0.305 nan 8.210 nan 0.000 0.429 133 T N 1.774 116.329 114.554 0.002 0.000 2.837 133 T HA 0.767 5.174 4.350 0.094 0.000 0.285 133 T C -0.187 174.493 174.700 -0.034 0.000 0.984 133 T CA -0.761 61.299 62.100 -0.066 0.000 1.049 133 T CB 1.732 70.519 68.868 -0.135 0.000 0.947 133 T HN 0.733 nan 8.240 nan 0.000 0.472 134 A N 4.390 127.188 122.820 -0.038 0.000 2.893 134 A HA 0.577 4.954 4.320 0.094 0.000 0.333 134 A C -1.843 175.663 177.584 -0.130 0.000 1.152 134 A CA -1.466 50.575 52.037 0.007 0.000 0.782 134 A CB 0.879 20.055 19.000 0.294 0.000 1.108 134 A HN 0.674 nan 8.150 nan 0.000 0.469 135 P HA 0.080 nan 4.420 nan 0.000 0.231 135 P C 0.781 177.820 177.300 -0.434 0.000 1.168 135 P CA 0.953 63.678 63.100 -0.625 0.000 0.779 135 P CB 0.361 31.173 31.700 -1.479 0.000 0.844 136 A N 0.337 123.051 122.820 -0.177 0.000 2.246 136 A HA 0.590 4.966 4.320 0.094 0.000 0.291 136 A C 1.041 178.743 177.584 0.196 0.000 1.103 136 A CA -0.033 52.013 52.037 0.016 0.000 0.844 136 A CB -0.273 18.803 19.000 0.126 0.000 1.136 136 A HN 0.182 nan 8.150 nan 0.000 0.500 137 G N -0.927 108.017 108.800 0.240 0.000 2.546 137 G HA2 0.445 4.461 3.960 0.094 0.000 0.239 137 G HA3 0.445 4.461 3.960 0.094 0.000 0.239 137 G C -0.222 174.730 174.900 0.087 0.000 1.476 137 G CA -0.526 44.676 45.100 0.171 0.000 1.064 137 G HN 0.811 nan 8.290 nan 0.000 0.561 138 E N -0.518 119.693 120.200 0.017 0.000 2.413 138 E HA 0.255 4.661 4.350 0.094 0.000 0.263 138 E C 0.771 177.380 176.600 0.015 0.000 1.015 138 E CA -0.334 56.072 56.400 0.010 0.000 0.916 138 E CB 1.117 30.801 29.700 -0.026 0.000 0.947 138 E HN 0.409 nan 8.360 nan 0.000 0.440 139 V N 0.315 120.225 119.914 -0.007 0.000 3.237 139 V HA 0.310 4.486 4.120 0.094 0.000 0.305 139 V C 0.563 176.606 176.094 -0.086 0.000 1.096 139 V CA -0.629 61.655 62.300 -0.027 0.000 1.130 139 V CB 0.468 32.260 31.823 -0.052 0.000 1.048 139 V HN 0.763 nan 8.190 nan 0.000 0.484 140 A N 3.356 126.096 122.820 -0.133 0.000 2.547 140 A HA 0.327 4.704 4.320 0.094 0.000 0.233 140 A C -0.505 176.842 177.584 -0.394 0.000 1.067 140 A CA -0.066 51.758 52.037 -0.356 0.000 0.763 140 A CB -0.655 18.100 19.000 -0.409 0.000 1.007 140 A HN 0.966 nan 8.150 nan 0.000 0.506 141 P HA 0.098 nan 4.420 nan 0.000 0.245 141 P C 0.476 177.566 177.300 -0.350 0.000 1.212 141 P CA 0.902 63.483 63.100 -0.866 0.000 0.774 141 P CB -0.285 31.081 31.700 -0.556 0.000 0.999 142 A N 0.657 123.360 122.820 -0.196 0.000 2.483 142 A HA 0.034 4.411 4.320 0.094 0.000 0.238 142 A C 0.460 178.039 177.584 -0.009 0.000 1.070 142 A CA -0.096 51.895 52.037 -0.076 0.000 0.770 142 A CB -0.326 18.638 19.000 -0.060 0.000 1.008 142 A HN 0.073 nan 8.150 nan 0.000 0.497 143 D N 0.161 120.576 120.400 0.024 0.000 2.488 143 D HA -0.000 4.696 4.640 0.094 0.000 0.238 143 D C -0.367 176.001 176.300 0.113 0.000 1.138 143 D CA 0.803 54.849 54.000 0.077 0.000 0.873 143 D CB 0.261 41.087 40.800 0.043 0.000 1.183 143 D HN 0.496 nan 8.370 nan 0.000 0.458 144 Y N 2.563 122.884 120.300 0.035 0.000 2.526 144 Y HA 0.110 4.719 4.550 0.098 0.000 0.330 144 Y C 0.321 176.261 175.900 0.067 0.000 1.156 144 Y CA 0.194 58.323 58.100 0.049 0.000 1.419 144 Y CB 0.431 38.927 38.460 0.060 0.000 1.250 144 Y HN 0.249 nan 8.280 nan 0.000 0.540 145 T N 4.985 119.258 114.554 -0.469 0.000 2.883 145 T HA 0.688 5.095 4.350 0.094 0.000 0.301 145 T C -1.230 173.275 174.700 -0.324 0.000 1.158 145 T CA -1.346 60.555 62.100 -0.332 0.000 1.007 145 T CB 2.037 70.839 68.868 -0.110 0.000 1.186 145 T HN 0.858 nan 8.240 nan 0.000 0.499 146 R N -0.457 120.017 120.500 -0.043 0.000 2.651 146 R HA 0.628 5.024 4.340 0.094 0.000 0.278 146 R C -0.214 176.059 176.300 -0.046 0.000 1.010 146 R CA -0.785 55.313 56.100 -0.004 0.000 0.896 146 R CB 1.412 31.737 30.300 0.042 0.000 1.211 146 R HN 0.699 nan 8.270 nan 0.000 0.456 147 S N 2.787 118.179 115.700 -0.513 0.000 2.967 147 S HA 0.026 4.552 4.470 0.094 0.000 0.254 147 S C 1.043 175.582 174.600 -0.101 0.000 1.089 147 S CA -0.448 57.290 58.200 -0.770 0.000 1.183 147 S CB -0.085 62.446 63.200 -1.115 0.000 0.848 147 S HN 0.597 nan 8.310 nan 0.000 0.477 148 M N 1.051 120.701 119.600 0.084 0.000 2.254 148 M HA 0.013 4.549 4.480 0.094 0.000 0.265 148 M C 2.027 178.328 176.300 0.002 0.000 1.066 148 M CA 1.530 56.853 55.300 0.038 0.000 1.123 148 M CB -0.874 31.679 32.600 -0.079 0.000 1.388 148 M HN 0.569 nan 8.290 nan 0.000 0.425 149 Q N -0.989 118.818 119.800 0.012 0.000 2.462 149 Q HA 0.072 4.468 4.340 0.094 0.000 0.224 149 Q C 0.052 176.075 176.000 0.038 0.000 0.911 149 Q CA 0.312 56.132 55.803 0.029 0.000 0.925 149 Q CB 0.804 29.571 28.738 0.048 0.000 1.063 149 Q HN 0.286 nan 8.270 nan 0.000 0.572 150 E N 1.217 121.448 120.200 0.052 0.000 2.212 150 E HA 0.251 4.657 4.350 0.094 0.000 0.270 150 E C -0.819 175.764 176.600 -0.028 0.000 0.956 150 E CA -0.408 56.050 56.400 0.096 0.000 0.825 150 E CB 1.272 31.144 29.700 0.287 0.000 1.167 150 E HN 0.008 nan 8.360 nan 0.000 0.400 151 K N 2.090 122.505 120.400 0.026 0.000 2.187 151 K HA 0.155 4.531 4.320 0.094 0.000 0.242 151 K C -0.006 176.616 176.600 0.036 0.000 1.179 151 K CA -0.068 56.199 56.287 -0.034 0.000 1.097 151 K CB -0.501 31.975 32.500 -0.039 0.000 1.634 151 K HN 0.371 nan 8.250 nan 0.000 0.335 152 F N -2.062 117.882 119.950 -0.010 0.000 2.775 152 F HA 0.355 4.946 4.527 0.106 0.000 0.313 152 F C 0.566 176.352 175.800 -0.024 0.000 1.121 152 F CA -1.206 56.779 58.000 -0.025 0.000 1.206 152 F CB 0.036 39.019 39.000 -0.028 0.000 1.052 152 F HN 0.052 nan 8.300 nan 0.000 0.524 153 G N 0.943 109.644 108.800 -0.165 0.000 2.432 153 G HA2 0.483 4.499 3.960 0.094 0.000 0.257 153 G HA3 0.483 4.499 3.960 0.094 0.000 0.257 153 G C -0.624 174.285 174.900 0.016 0.000 1.238 153 G CA -0.177 44.849 45.100 -0.124 0.000 0.838 153 G HN 0.302 nan 8.290 nan 0.000 0.547 154 S N 0.159 115.838 115.700 -0.034 0.000 2.715 154 S HA 0.698 5.225 4.470 0.094 0.000 0.307 154 S C -0.616 173.874 174.600 -0.185 0.000 1.119 154 S CA -0.664 57.470 58.200 -0.110 0.000 0.937 154 S CB 1.553 64.585 63.200 -0.280 0.000 1.150 154 S HN 0.432 nan 8.310 nan 0.000 0.521 155 I N 1.471 121.879 120.570 -0.270 0.000 2.509 155 I HA 0.496 4.722 4.170 0.094 0.000 0.293 155 I C -1.322 174.596 176.117 -0.331 0.000 1.020 155 I CA -0.533 60.643 61.300 -0.206 0.000 1.088 155 I CB 1.231 39.150 38.000 -0.136 0.000 1.267 155 I HN 0.643 nan 8.210 nan 0.000 0.430 156 Y N 3.160 123.447 120.300 -0.021 0.000 2.602 156 Y HA 0.544 5.152 4.550 0.097 0.000 0.342 156 Y C -0.102 175.742 175.900 -0.093 0.000 1.029 156 Y CA -0.644 57.431 58.100 -0.042 0.000 1.080 156 Y CB 2.160 40.595 38.460 -0.042 0.000 1.284 156 Y HN 0.576 nan 8.280 nan 0.000 0.485 157 C N 3.168 122.458 119.300 -0.016 0.000 2.442 157 C HA 0.519 5.036 4.460 0.094 0.000 0.335 157 C C -1.269 173.572 174.990 -0.248 0.000 1.134 157 C CA -0.903 57.868 59.018 -0.411 0.000 1.344 157 C CB -1.417 25.800 27.740 -0.871 0.000 1.956 157 C HN 0.681 nan 8.230 nan 0.000 0.438 158 F N 6.971 126.701 119.950 -0.367 0.000 2.375 158 F HA 0.459 5.042 4.527 0.093 0.000 0.362 158 F C 1.013 176.636 175.800 -0.294 0.000 1.129 158 F CA -0.051 57.793 58.000 -0.260 0.000 1.154 158 F CB 0.837 39.710 39.000 -0.211 0.000 1.205 158 F HN 0.743 nan 8.300 nan 0.000 0.513 159 T N 0.701 114.849 114.554 -0.678 0.000 2.788 159 T HA 0.140 4.547 4.350 0.094 0.000 0.287 159 T C 1.524 175.874 174.700 -0.583 0.000 1.007 159 T CA 0.059 61.830 62.100 -0.548 0.000 1.005 159 T CB 1.032 69.669 68.868 -0.385 0.000 1.012 159 T HN 0.656 nan 8.240 nan 0.000 0.530 160 T N -1.318 113.038 114.554 -0.331 0.000 2.881 160 T HA -0.132 4.274 4.350 0.094 0.000 0.270 160 T C 1.123 175.698 174.700 -0.208 0.000 1.068 160 T CA 1.211 63.180 62.100 -0.218 0.000 1.131 160 T CB -0.582 68.213 68.868 -0.122 0.000 0.871 160 T HN 0.837 nan 8.240 nan 0.000 0.479 161 D N 1.050 121.311 120.400 -0.233 0.000 2.370 161 D HA 0.232 4.928 4.640 0.094 0.000 0.230 161 D C 1.424 177.599 176.300 -0.208 0.000 1.143 161 D CA 0.257 54.154 54.000 -0.170 0.000 0.834 161 D CB -0.747 39.982 40.800 -0.119 0.000 0.944 161 D HN 0.582 nan 8.370 nan 0.000 0.504 162 G N 0.693 109.263 108.800 -0.384 0.000 2.153 162 G HA2 -0.266 3.750 3.960 0.094 0.000 0.252 162 G HA3 -0.266 3.750 3.960 0.094 0.000 0.252 162 G C -0.091 174.638 174.900 -0.284 0.000 0.994 162 G CA -0.131 44.739 45.100 -0.384 0.000 0.698 162 G HN 0.381 nan 8.290 nan 0.000 0.521 163 Q N -0.828 118.755 119.800 -0.362 0.000 2.257 163 Q HA 0.629 5.025 4.340 0.094 0.000 0.255 163 Q C 0.113 176.059 176.000 -0.090 0.000 0.920 163 Q CA -0.770 54.940 55.803 -0.155 0.000 0.927 163 Q CB 1.587 30.245 28.738 -0.133 0.000 1.229 163 Q HN 0.354 nan 8.270 nan 0.000 0.433 164 M N 4.197 123.852 119.600 0.092 0.000 2.289 164 M HA 0.363 4.900 4.480 0.094 0.000 0.354 164 M C -1.460 174.916 176.300 0.128 0.000 1.210 164 M CA 0.009 55.407 55.300 0.164 0.000 1.174 164 M CB -0.107 32.562 32.600 0.115 0.000 1.297 164 M HN 0.499 nan 8.290 nan 0.000 0.423 165 I N 3.186 123.817 120.570 0.102 0.000 2.336 165 I HA 0.295 4.521 4.170 0.094 0.000 0.292 165 I C 0.057 176.261 176.117 0.144 0.000 0.991 165 I CA -0.703 60.651 61.300 0.090 0.000 1.227 165 I CB 1.556 39.545 38.000 -0.018 0.000 1.366 165 I HN 0.571 nan 8.210 nan 0.000 0.466 166 Q N 5.090 124.950 119.800 0.100 0.000 2.296 166 Q HA 0.155 4.551 4.340 0.094 0.000 0.263 166 Q C 0.626 176.549 176.000 -0.129 0.000 1.026 166 Q CA -0.330 55.370 55.803 -0.172 0.000 0.912 166 Q CB 1.231 29.835 28.738 -0.222 0.000 1.198 166 Q HN 0.755 nan 8.270 nan 0.000 0.407 167 V N 0.061 119.888 119.914 -0.145 0.000 3.590 167 V HA 0.353 4.530 4.120 0.094 0.000 0.265 167 V C 0.090 176.123 176.094 -0.102 0.000 1.239 167 V CA 0.327 62.576 62.300 -0.084 0.000 1.117 167 V CB 0.497 32.312 31.823 -0.013 0.000 0.818 167 V HN 0.695 nan 8.190 nan 0.000 0.451 168 D N -0.650 119.678 120.400 -0.120 0.000 2.728 168 D HA 0.525 5.221 4.640 0.094 0.000 0.249 168 D C -0.602 175.669 176.300 -0.049 0.000 1.225 168 D CA 0.664 54.636 54.000 -0.046 0.000 0.748 168 D CB 2.159 43.005 40.800 0.077 0.000 1.326 168 D HN 0.472 nan 8.370 nan 0.000 0.426 169 T N -1.512 113.009 114.554 -0.055 0.000 2.654 169 T HA 0.741 5.148 4.350 0.094 0.000 0.289 169 T C 0.074 174.679 174.700 -0.159 0.000 1.062 169 T CA 0.098 62.165 62.100 -0.055 0.000 1.041 169 T CB 1.097 69.925 68.868 -0.068 0.000 1.417 169 T HN 1.441 nan 8.240 nan 0.000 0.510 170 A N -0.280 122.467 122.820 -0.120 0.000 2.930 170 A HA -0.024 4.352 4.320 0.094 0.000 0.273 170 A C -0.143 177.237 177.584 -0.340 0.000 1.435 170 A CA 0.261 52.179 52.037 -0.198 0.000 0.780 170 A CB -2.786 16.074 19.000 -0.233 0.000 1.034 170 A HN 0.760 nan 8.150 nan 0.000 0.562 171 F N -0.700 119.141 119.950 -0.181 0.000 2.425 171 F HA 0.523 5.100 4.527 0.082 0.000 0.331 171 F C 0.966 176.669 175.800 -0.161 0.000 1.085 171 F CA -0.140 57.742 58.000 -0.196 0.000 1.028 171 F CB 1.432 40.306 39.000 -0.210 0.000 1.177 171 F HN 0.347 nan 8.300 nan 0.000 0.487 172 Q N 3.845 123.730 119.800 0.143 0.000 2.571 172 Q HA 0.227 4.624 4.340 0.094 0.000 0.222 172 Q C -1.088 175.017 176.000 0.175 0.000 1.167 172 Q CA -0.496 55.353 55.803 0.078 0.000 0.966 172 Q CB -0.155 28.637 28.738 0.088 0.000 1.274 172 Q HN 0.690 nan 8.270 nan 0.000 0.552 173 F N 3.146 123.037 119.950 -0.099 0.000 2.659 173 F HA -0.163 4.411 4.527 0.080 0.000 0.368 173 F C -2.297 173.458 175.800 -0.075 0.000 1.083 173 F CA -0.336 57.600 58.000 -0.106 0.000 1.195 173 F CB -0.256 38.681 39.000 -0.106 0.000 1.616 173 F HN 0.451 nan 8.300 nan 0.000 0.801 174 P HA 0.080 nan 4.420 nan 0.000 0.268 174 P C -0.243 176.941 177.300 -0.193 0.000 1.204 174 P CA 0.260 63.199 63.100 -0.268 0.000 0.768 174 P CB 1.467 32.888 31.700 -0.465 0.000 0.842 175 N N 2.082 120.753 118.700 -0.049 0.000 2.833 175 N HA 0.155 4.952 4.740 0.094 0.000 0.168 175 N C 0.650 176.163 175.510 0.006 0.000 1.383 175 N CA 0.165 53.242 53.050 0.045 0.000 1.103 175 N CB -0.241 38.362 38.487 0.194 0.000 1.235 175 N HN 0.413 nan 8.380 nan 0.000 0.437 176 G N 0.964 109.782 108.800 0.031 0.000 2.594 176 G HA2 0.438 4.455 3.960 0.094 0.000 0.243 176 G HA3 0.438 4.455 3.960 0.094 0.000 0.243 176 G C -0.465 174.411 174.900 -0.039 0.000 1.229 176 G CA -0.043 45.066 45.100 0.014 0.000 0.843 176 G HN 0.474 nan 8.290 nan 0.000 0.578 177 I N -0.160 120.387 120.570 -0.038 0.000 2.787 177 I HA 0.658 4.884 4.170 0.094 0.000 0.294 177 I C -0.695 175.385 176.117 -0.062 0.000 1.365 177 I CA -0.769 60.489 61.300 -0.071 0.000 1.029 177 I CB 1.996 39.967 38.000 -0.048 0.000 1.313 177 I HN 0.860 nan 8.210 nan 0.000 0.431 178 A N 5.652 128.400 122.820 -0.119 0.000 2.587 178 A HA 0.836 5.213 4.320 0.094 0.000 0.293 178 A C -1.994 175.543 177.584 -0.077 0.000 1.087 178 A CA -0.544 51.452 52.037 -0.069 0.000 0.692 178 A CB 1.995 20.862 19.000 -0.221 0.000 1.291 178 A HN 0.425 nan 8.150 nan 0.000 0.407 179 V N 1.179 121.092 119.914 -0.002 0.000 2.540 179 V HA 0.587 4.764 4.120 0.094 0.000 0.302 179 V C 0.160 176.033 176.094 -0.368 0.000 1.035 179 V CA -0.615 61.518 62.300 -0.279 0.000 0.873 179 V CB 1.619 33.205 31.823 -0.394 0.000 0.992 179 V HN 0.918 nan 8.190 nan 0.000 0.428 180 R N 3.411 123.548 120.500 -0.606 0.000 2.346 180 R HA 0.490 4.887 4.340 0.094 0.000 0.311 180 R C -0.840 175.020 176.300 -0.734 0.000 0.983 180 R CA -0.499 55.099 56.100 -0.835 0.000 0.880 180 R CB 0.724 30.500 30.300 -0.874 0.000 1.100 180 R HN 0.824 nan 8.270 nan 0.000 0.453 181 H N 3.737 122.659 119.070 -0.247 0.000 2.573 181 H HA 0.284 4.897 4.556 0.095 0.000 0.351 181 H C 0.267 175.727 175.328 0.220 0.000 1.163 181 H CA -0.824 55.235 56.048 0.019 0.000 1.205 181 H CB 1.591 31.275 29.762 -0.130 0.000 1.605 181 H HN 0.335 nan 8.280 nan 0.000 0.525 182 M N 1.312 121.093 119.600 0.302 0.000 2.198 182 M HA -0.014 4.522 4.480 0.094 0.000 0.315 182 M C 1.343 177.712 176.300 0.115 0.000 1.134 182 M CA -0.220 55.108 55.300 0.046 0.000 1.171 182 M CB 0.222 32.747 32.600 -0.125 0.000 1.413 182 M HN 0.545 nan 8.290 nan 0.000 0.467 183 N N 1.598 120.332 118.700 0.056 0.000 2.272 183 N HA -0.168 4.629 4.740 0.094 0.000 0.185 183 N C 0.778 176.336 175.510 0.080 0.000 1.014 183 N CA 1.325 54.419 53.050 0.072 0.000 0.870 183 N CB -0.362 38.151 38.487 0.043 0.000 0.975 183 N HN 0.578 nan 8.380 nan 0.000 0.433 184 D N -1.214 119.225 120.400 0.066 0.000 2.349 184 D HA 0.085 4.782 4.640 0.094 0.000 0.224 184 D C 1.213 177.573 176.300 0.099 0.000 1.029 184 D CA 0.734 54.773 54.000 0.064 0.000 0.879 184 D CB -0.278 40.544 40.800 0.037 0.000 0.906 184 D HN 0.246 nan 8.370 nan 0.000 0.528 185 G N 0.421 109.325 108.800 0.173 0.000 2.179 185 G HA2 -0.294 3.723 3.960 0.094 0.000 0.220 185 G HA3 -0.294 3.723 3.960 0.094 0.000 0.220 185 G C 0.265 175.369 174.900 0.339 0.000 0.990 185 G CA -0.076 45.197 45.100 0.288 0.000 0.646 185 G HN 0.577 nan 8.290 nan 0.000 0.517 186 R N 1.421 122.063 120.500 0.238 0.000 2.401 186 R HA 0.444 4.840 4.340 0.094 0.000 0.299 186 R C -2.485 173.994 176.300 0.299 0.000 1.064 186 R CA -1.370 54.865 56.100 0.225 0.000 1.000 186 R CB 0.538 30.904 30.300 0.110 0.000 0.973 186 R HN 0.076 nan 8.270 nan 0.000 0.438 187 P HA 0.055 nan 4.420 nan 0.000 0.276 187 P C -1.188 176.176 177.300 0.106 0.000 1.235 187 P CA 0.148 63.290 63.100 0.070 0.000 0.772 187 P CB 0.373 32.114 31.700 0.069 0.000 0.871 188 Y N 1.297 121.476 120.300 -0.202 0.000 2.590 188 Y HA 0.434 5.042 4.550 0.097 0.000 0.263 188 Y C -0.217 175.576 175.900 -0.177 0.000 1.069 188 Y CA -0.250 57.765 58.100 -0.141 0.000 1.242 188 Y CB 0.296 38.710 38.460 -0.076 0.000 1.357 188 Y HN 0.266 nan 8.280 nan 0.000 0.556 189 Q N 1.512 120.911 119.800 -0.667 0.000 2.284 189 Q HA 0.532 4.928 4.340 0.094 0.000 0.269 189 Q C -2.454 173.212 176.000 -0.557 0.000 1.026 189 Q CA -1.056 54.381 55.803 -0.609 0.000 0.831 189 Q CB 2.676 30.941 28.738 -0.788 0.000 1.322 189 Q HN 0.389 nan 8.270 nan 0.000 0.419 190 L N 4.751 125.704 121.223 -0.450 0.000 2.313 190 L HA 0.576 4.972 4.340 0.094 0.000 0.283 190 L C -1.512 175.183 176.870 -0.291 0.000 1.013 190 L CA -0.475 54.094 54.840 -0.452 0.000 0.816 190 L CB 1.405 43.110 42.059 -0.590 0.000 1.236 190 L HN 0.582 nan 8.230 nan 0.000 0.419 191 I N 6.156 126.531 120.570 -0.325 0.000 2.404 191 I HA 0.477 4.703 4.170 0.094 0.000 0.293 191 I C -0.534 175.460 176.117 -0.205 0.000 0.992 191 I CA -0.656 60.430 61.300 -0.357 0.000 1.149 191 I CB 1.663 39.308 38.000 -0.590 0.000 1.315 191 I HN 0.267 nan 8.210 nan 0.000 0.446 192 V N 4.961 124.815 119.914 -0.100 0.000 2.531 192 V HA 0.623 4.799 4.120 0.094 0.000 0.301 192 V C 0.287 176.365 176.094 -0.026 0.000 1.034 192 V CA -0.811 61.432 62.300 -0.094 0.000 0.865 192 V CB 1.867 33.598 31.823 -0.155 0.000 0.995 192 V HN 0.875 nan 8.190 nan 0.000 0.424 193 A N 3.533 126.326 122.820 -0.046 0.000 2.328 193 A HA 0.634 5.010 4.320 0.094 0.000 0.284 193 A C 0.017 177.645 177.584 0.074 0.000 1.160 193 A CA -0.276 51.782 52.037 0.035 0.000 0.818 193 A CB 0.401 19.421 19.000 0.033 0.000 1.087 193 A HN 0.881 nan 8.150 nan 0.000 0.504 194 E N 2.735 123.058 120.200 0.205 0.000 2.183 194 E HA 0.263 4.669 4.350 0.094 0.000 0.250 194 E C 0.417 177.144 176.600 0.213 0.000 0.901 194 E CA -0.326 56.234 56.400 0.267 0.000 0.741 194 E CB 0.522 30.556 29.700 0.556 0.000 1.182 194 E HN 0.748 nan 8.360 nan 0.000 0.425 195 T N 4.490 119.152 114.554 0.181 0.000 2.505 195 T HA -0.142 4.264 4.350 0.094 0.000 0.259 195 T C -0.972 173.761 174.700 0.054 0.000 1.158 195 T CA 1.686 63.846 62.100 0.099 0.000 1.190 195 T CB -0.969 67.904 68.868 0.009 0.000 0.864 195 T HN 0.535 nan 8.240 nan 0.000 0.413 196 P HA -0.090 nan 4.420 nan 0.000 0.219 196 P C 1.477 178.799 177.300 0.037 0.000 1.146 196 P CA 1.622 64.725 63.100 0.004 0.000 0.808 196 P CB -0.513 31.184 31.700 -0.005 0.000 0.779 197 T N -4.274 110.337 114.554 0.096 0.000 3.148 197 T HA 0.098 4.504 4.350 0.094 0.000 0.253 197 T C 0.810 175.562 174.700 0.087 0.000 1.134 197 T CA -0.148 62.017 62.100 0.109 0.000 1.051 197 T CB -0.718 68.265 68.868 0.191 0.000 0.959 197 T HN -0.083 nan 8.240 nan 0.000 0.525 198 K N 0.653 121.097 120.400 0.074 0.000 3.071 198 K HA -0.128 4.249 4.320 0.094 0.000 0.265 198 K C -0.529 176.110 176.600 0.065 0.000 1.060 198 K CA 0.841 57.171 56.287 0.072 0.000 0.767 198 K CB -1.873 30.658 32.500 0.052 0.000 1.241 198 K HN 0.618 nan 8.250 nan 0.000 0.486 199 K N 0.039 120.461 120.400 0.038 0.000 2.385 199 K HA 0.642 5.018 4.320 0.094 0.000 0.248 199 K C -0.037 176.501 176.600 -0.103 0.000 0.955 199 K CA -0.911 55.296 56.287 -0.133 0.000 0.816 199 K CB 1.723 34.040 32.500 -0.305 0.000 1.250 199 K HN -0.037 nan 8.250 nan 0.000 0.434 200 L N 1.960 123.033 121.223 -0.250 0.000 2.349 200 L HA 0.468 4.865 4.340 0.094 0.000 0.278 200 L C -1.330 175.441 176.870 -0.164 0.000 0.996 200 L CA -0.775 53.996 54.840 -0.116 0.000 0.825 200 L CB 0.987 42.979 42.059 -0.111 0.000 1.243 200 L HN 0.508 nan 8.230 nan 0.000 0.412 201 W N 1.901 123.169 121.300 -0.053 0.000 2.512 201 W HA 0.606 5.275 4.660 0.015 0.000 0.335 201 W C 0.336 176.737 176.519 -0.198 0.000 1.088 201 W CA -0.306 56.991 57.345 -0.080 0.000 1.236 201 W CB 2.015 31.485 29.460 0.016 0.000 1.307 201 W HN 0.452 nan 8.180 nan 0.000 0.567 202 S N 1.279 116.965 115.700 -0.023 0.000 2.599 202 S HA 0.814 5.340 4.470 0.094 0.000 0.294 202 S C -1.522 172.928 174.600 -0.250 0.000 1.094 202 S CA -0.809 57.290 58.200 -0.169 0.000 0.931 202 S CB 1.611 64.665 63.200 -0.243 0.000 1.093 202 S HN 0.427 nan 8.310 nan 0.000 0.488 203 Y N -0.598 119.631 120.300 -0.118 0.000 2.588 203 Y HA 0.455 5.063 4.550 0.096 0.000 0.343 203 Y C -0.736 175.071 175.900 -0.155 0.000 1.065 203 Y CA -1.128 56.917 58.100 -0.091 0.000 1.038 203 Y CB 1.540 39.932 38.460 -0.113 0.000 1.297 203 Y HN 0.573 nan 8.280 nan 0.000 0.467 204 D N 2.288 122.738 120.400 0.083 0.000 2.277 204 D HA 0.325 5.022 4.640 0.094 0.000 0.249 204 D C -0.437 175.851 176.300 -0.021 0.000 1.134 204 D CA 0.054 54.063 54.000 0.016 0.000 0.863 204 D CB 1.465 42.303 40.800 0.064 0.000 1.143 204 D HN 0.384 nan 8.370 nan 0.000 0.458 205 I N 3.411 123.925 120.570 -0.094 0.000 2.322 205 I HA 0.026 4.252 4.170 0.094 0.000 0.292 205 I C 1.545 177.675 176.117 0.020 0.000 1.060 205 I CA -0.312 60.922 61.300 -0.109 0.000 1.309 205 I CB 0.879 38.738 38.000 -0.236 0.000 1.415 205 I HN 0.020 nan 8.210 nan 0.000 0.492 206 K N 4.448 124.879 120.400 0.052 0.000 2.323 206 K HA 0.329 4.706 4.320 0.094 0.000 0.197 206 K C 0.663 177.312 176.600 0.081 0.000 1.043 206 K CA 0.087 56.414 56.287 0.067 0.000 0.997 206 K CB 0.820 33.356 32.500 0.060 0.000 0.807 206 K HN 0.845 nan 8.250 nan 0.000 0.497 207 G N 0.865 109.733 108.800 0.113 0.000 2.342 207 G HA2 0.221 4.237 3.960 0.094 0.000 0.297 207 G HA3 0.221 4.237 3.960 0.094 0.000 0.297 207 G C -3.175 171.831 174.900 0.177 0.000 1.313 207 G CA -0.973 44.199 45.100 0.120 0.000 0.830 207 G HN -0.306 nan 8.290 nan 0.000 0.506 208 P HA 0.350 nan 4.420 nan 0.000 0.260 208 P C 0.658 177.951 177.300 -0.012 0.000 1.185 208 P CA 1.776 64.895 63.100 0.032 0.000 0.763 208 P CB 1.073 32.748 31.700 -0.043 0.000 0.776 209 A N 3.008 125.760 122.820 -0.114 0.000 2.816 209 A HA -0.269 4.108 4.320 0.094 0.000 0.270 209 A C 0.063 177.716 177.584 0.113 0.000 1.413 209 A CA 1.149 53.119 52.037 -0.112 0.000 0.866 209 A CB -2.393 16.501 19.000 -0.177 0.000 1.032 209 A HN 0.588 nan 8.150 nan 0.000 0.642 210 K N 0.281 120.825 120.400 0.240 0.000 2.521 210 K HA 0.634 5.011 4.320 0.094 0.000 0.248 210 K C -0.287 176.389 176.600 0.127 0.000 0.978 210 K CA -0.102 56.271 56.287 0.143 0.000 0.947 210 K CB 1.174 33.730 32.500 0.094 0.000 1.165 210 K HN 0.690 nan 8.250 nan 0.000 0.445 211 I N -0.762 119.845 120.570 0.062 0.000 2.509 211 I HA 0.540 4.766 4.170 0.094 0.000 0.293 211 I C -0.675 175.485 176.117 0.071 0.000 1.020 211 I CA -0.770 60.523 61.300 -0.012 0.000 1.088 211 I CB 1.945 39.790 38.000 -0.258 0.000 1.267 211 I HN 0.418 nan 8.210 nan 0.000 0.430 212 E N 2.810 123.085 120.200 0.125 0.000 2.423 212 E HA 0.423 4.830 4.350 0.094 0.000 0.269 212 E C -1.010 175.695 176.600 0.175 0.000 0.948 212 E CA -1.191 55.294 56.400 0.143 0.000 0.802 212 E CB 1.105 30.857 29.700 0.088 0.000 1.339 212 E HN 0.673 nan 8.360 nan 0.000 0.445 213 N N 1.864 120.637 118.700 0.121 0.000 2.642 213 N HA -0.194 4.602 4.740 0.094 0.000 0.269 213 N C -1.046 174.485 175.510 0.035 0.000 1.073 213 N CA 0.739 53.836 53.050 0.079 0.000 0.748 213 N CB -0.944 37.583 38.487 0.066 0.000 0.894 213 N HN 0.383 nan 8.380 nan 0.000 0.548 214 K N 1.305 121.702 120.400 -0.005 0.000 2.451 214 K HA 0.090 4.467 4.320 0.094 0.000 0.280 214 K C -0.227 176.365 176.600 -0.012 0.000 1.020 214 K CA 0.415 56.564 56.287 -0.230 0.000 1.008 214 K CB 0.458 32.845 32.500 -0.188 0.000 0.917 214 K HN 0.192 nan 8.250 nan 0.000 0.478 215 K N 2.482 122.895 120.400 0.023 0.000 2.508 215 K HA 0.253 4.629 4.320 0.094 0.000 0.260 215 K C -1.284 175.317 176.600 0.001 0.000 0.949 215 K CA -1.021 55.310 56.287 0.073 0.000 0.834 215 K CB 2.281 34.806 32.500 0.041 0.000 1.365 215 K HN 0.196 nan 8.250 nan 0.000 0.437 216 V N 2.679 122.441 119.914 -0.254 0.000 2.352 216 V HA 0.008 4.184 4.120 0.094 0.000 0.253 216 V C 0.433 176.330 176.094 -0.328 0.000 1.083 216 V CA 0.009 61.925 62.300 -0.640 0.000 0.993 216 V CB -0.193 31.217 31.823 -0.687 0.000 1.111 216 V HN 0.827 nan 8.190 nan 0.000 0.490 217 W N 4.880 125.917 121.300 -0.438 0.000 2.453 217 W HA 0.330 5.041 4.660 0.084 0.000 0.289 217 W C 1.076 177.373 176.519 -0.369 0.000 1.215 217 W CA 0.963 58.118 57.345 -0.317 0.000 1.297 217 W CB 0.339 29.650 29.460 -0.249 0.000 1.113 217 W HN 0.573 nan 8.180 nan 0.000 0.551 218 G N -0.894 107.692 108.800 -0.356 0.000 2.690 218 G HA2 0.405 4.422 3.960 0.094 0.000 0.291 218 G HA3 0.405 4.422 3.960 0.094 0.000 0.291 218 G C -2.081 172.497 174.900 -0.536 0.000 1.403 218 G CA -0.755 44.044 45.100 -0.502 0.000 0.864 218 G HN 0.042 nan 8.290 nan 0.000 0.480 219 H N 0.977 120.091 119.070 0.073 0.000 2.547 219 H HA 0.327 4.930 4.556 0.079 0.000 0.342 219 H C -0.388 175.072 175.328 0.219 0.000 1.048 219 H CA -0.489 55.606 56.048 0.078 0.000 1.204 219 H CB 2.081 31.851 29.762 0.014 0.000 1.493 219 H HN 0.175 nan 8.280 nan 0.000 0.511 220 I N 5.217 125.943 120.570 0.261 0.000 2.371 220 I HA 0.168 4.395 4.170 0.094 0.000 0.290 220 I C -2.008 174.212 176.117 0.172 0.000 1.028 220 I CA -2.343 59.108 61.300 0.253 0.000 1.345 220 I CB 0.727 38.853 38.000 0.211 0.000 1.407 220 I HN 0.238 nan 8.210 nan 0.000 0.501 221 P HA 0.344 nan 4.420 nan 0.000 0.269 221 P C 0.070 177.471 177.300 0.169 0.000 1.215 221 P CA 0.329 63.483 63.100 0.090 0.000 0.780 221 P CB 0.614 32.319 31.700 0.008 0.000 0.898 222 G N 0.647 109.526 108.800 0.131 0.000 2.675 222 G HA2 -0.012 4.004 3.960 0.094 0.000 0.686 222 G HA3 -0.012 4.004 3.960 0.094 0.000 0.686 222 G C 0.274 175.207 174.900 0.055 0.000 1.215 222 G CA -0.106 45.125 45.100 0.219 0.000 0.777 222 G HN 0.650 nan 8.290 nan 0.000 0.638 223 T N -1.926 112.673 114.554 0.074 0.000 3.044 223 T HA 0.320 4.727 4.350 0.094 0.000 0.260 223 T C 1.003 175.679 174.700 -0.040 0.000 1.019 223 T CA 0.855 62.944 62.100 -0.019 0.000 0.921 223 T CB -0.220 68.659 68.868 0.017 0.000 1.053 223 T HN 1.418 nan 8.240 nan 0.000 0.533 224 H N 0.982 120.085 119.070 0.054 0.000 2.822 224 H HA 0.321 4.942 4.556 0.109 0.000 0.373 224 H C -0.458 174.930 175.328 0.099 0.000 1.223 224 H CA -0.211 55.879 56.048 0.071 0.000 1.436 224 H CB 0.501 30.307 29.762 0.073 0.000 1.439 224 H HN 0.061 nan 8.280 nan 0.000 0.618 225 E N 0.808 121.108 120.200 0.168 0.000 2.324 225 E HA 0.343 4.750 4.350 0.094 0.000 0.271 225 E C 0.813 177.598 176.600 0.308 0.000 1.028 225 E CA 0.815 57.298 56.400 0.138 0.000 0.890 225 E CB 1.061 30.857 29.700 0.160 0.000 1.004 225 E HN 0.911 nan 8.360 nan 0.000 0.431 226 G N 1.401 110.285 108.800 0.140 0.000 2.255 226 G HA2 0.334 4.351 3.960 0.094 0.000 0.216 226 G HA3 0.334 4.351 3.960 0.094 0.000 0.216 226 G C 0.043 175.010 174.900 0.112 0.000 1.307 226 G CA 0.062 45.308 45.100 0.243 0.000 1.162 226 G HN 0.973 nan 8.290 nan 0.000 0.494 227 G N -1.400 107.575 108.800 0.292 0.000 2.260 227 G HA2 0.569 4.586 3.960 0.094 0.000 0.250 227 G HA3 0.569 4.586 3.960 0.094 0.000 0.250 227 G C 0.213 175.259 174.900 0.243 0.000 1.340 227 G CA 1.061 46.295 45.100 0.223 0.000 1.056 227 G HN 2.435 nan 8.290 nan 0.000 0.471 228 A N 0.125 123.056 122.820 0.185 0.000 2.522 228 A HA 0.507 4.883 4.320 0.094 0.000 0.256 228 A C 0.706 178.377 177.584 0.144 0.000 1.086 228 A CA 1.589 53.729 52.037 0.172 0.000 0.763 228 A CB 0.257 19.338 19.000 0.136 0.000 1.024 228 A HN 0.783 nan 8.150 nan 0.000 0.502 229 D N 2.149 122.644 120.400 0.159 0.000 3.059 229 D HA 0.312 5.009 4.640 0.094 0.000 0.231 229 D C 1.077 177.449 176.300 0.120 0.000 1.331 229 D CA 0.932 55.012 54.000 0.134 0.000 1.288 229 D CB 0.040 40.935 40.800 0.158 0.000 0.922 229 D HN 0.630 nan 8.370 nan 0.000 0.197 230 G N 0.336 109.217 108.800 0.135 0.000 2.507 230 G HA2 0.563 4.580 3.960 0.094 0.000 0.271 230 G HA3 0.563 4.580 3.960 0.094 0.000 0.271 230 G C 0.030 174.992 174.900 0.103 0.000 1.189 230 G CA -0.177 44.997 45.100 0.123 0.000 0.859 230 G HN 0.468 nan 8.290 nan 0.000 0.542 231 M N -0.209 119.437 119.600 0.076 0.000 2.644 231 M HA 0.753 5.289 4.480 0.094 0.000 0.273 231 M C -2.161 174.152 176.300 0.021 0.000 1.253 231 M CA -1.008 54.303 55.300 0.017 0.000 0.852 231 M CB 2.926 35.476 32.600 -0.083 0.000 1.708 231 M HN 0.343 nan 8.290 nan 0.000 0.471 232 D N 0.416 120.795 120.400 -0.034 0.000 2.685 232 D HA 0.467 5.164 4.640 0.094 0.000 0.236 232 D C -2.031 174.262 176.300 -0.012 0.000 1.233 232 D CA -0.223 53.800 54.000 0.040 0.000 0.760 232 D CB 2.181 43.122 40.800 0.236 0.000 1.410 232 D HN 0.597 nan 8.370 nan 0.000 0.439 233 F N 1.247 121.278 119.950 0.135 0.000 2.379 233 F HA 0.231 4.815 4.527 0.096 0.000 0.332 233 F C 1.214 177.037 175.800 0.039 0.000 1.096 233 F CA -0.517 57.547 58.000 0.106 0.000 1.105 233 F CB 1.066 40.101 39.000 0.058 0.000 1.189 233 F HN 0.175 nan 8.300 nan 0.000 0.515 234 D N 0.335 120.912 120.400 0.294 0.000 2.466 234 D HA 0.080 4.776 4.640 0.094 0.000 0.262 234 D C 0.755 177.099 176.300 0.073 0.000 1.177 234 D CA -0.551 53.474 54.000 0.041 0.000 1.035 234 D CB 0.207 41.264 40.800 0.427 0.000 1.105 234 D HN 0.734 nan 8.370 nan 0.000 0.551 235 E N -0.847 119.355 120.200 0.003 0.000 2.265 235 E HA -0.213 4.193 4.350 0.094 0.000 0.196 235 E C 0.063 176.713 176.600 0.082 0.000 0.996 235 E CA 1.001 57.420 56.400 0.032 0.000 0.832 235 E CB -0.276 29.427 29.700 0.004 0.000 0.756 235 E HN 0.302 nan 8.360 nan 0.000 0.491 236 D N 0.639 121.121 120.400 0.136 0.000 2.328 236 D HA 0.048 4.744 4.640 0.094 0.000 0.221 236 D C -0.245 176.154 176.300 0.165 0.000 1.072 236 D CA 0.028 54.112 54.000 0.139 0.000 0.850 236 D CB 0.130 41.022 40.800 0.155 0.000 0.922 236 D HN 0.107 nan 8.370 nan 0.000 0.516 237 N N 0.370 119.174 118.700 0.175 0.000 2.818 237 N HA -0.192 4.604 4.740 0.094 0.000 0.250 237 N C -0.824 174.967 175.510 0.467 0.000 1.108 237 N CA 0.363 53.509 53.050 0.161 0.000 0.745 237 N CB -2.056 36.409 38.487 -0.035 0.000 1.104 237 N HN 0.385 nan 8.380 nan 0.000 0.557 238 N N 0.513 119.503 118.700 0.482 0.000 2.514 238 N HA 0.364 5.161 4.740 0.094 0.000 0.277 238 N C -0.134 175.673 175.510 0.495 0.000 1.126 238 N CA -0.446 52.897 53.050 0.489 0.000 0.978 238 N CB 0.996 39.762 38.487 0.466 0.000 1.106 238 N HN 0.127 nan 8.380 nan 0.000 0.461 239 L N 3.553 125.017 121.223 0.402 0.000 2.257 239 L HA 0.410 4.806 4.340 0.094 0.000 0.290 239 L C -1.479 175.476 176.870 0.143 0.000 1.044 239 L CA -0.474 54.394 54.840 0.047 0.000 0.810 239 L CB 0.519 42.506 42.059 -0.121 0.000 1.193 239 L HN 0.410 nan 8.230 nan 0.000 0.425 240 L N 6.289 127.525 121.223 0.022 0.000 2.264 240 L HA 0.533 4.930 4.340 0.094 0.000 0.289 240 L C -0.502 176.403 176.870 0.058 0.000 1.044 240 L CA -0.071 54.772 54.840 0.005 0.000 0.807 240 L CB 1.606 43.579 42.059 -0.144 0.000 1.192 240 L HN 0.305 nan 8.230 nan 0.000 0.425 241 V N 2.703 122.701 119.914 0.140 0.000 2.444 241 V HA 0.645 4.821 4.120 0.094 0.000 0.294 241 V C 0.270 176.463 176.094 0.165 0.000 1.022 241 V CA -1.062 61.336 62.300 0.162 0.000 0.850 241 V CB 1.623 33.602 31.823 0.261 0.000 0.992 241 V HN 0.823 nan 8.190 nan 0.000 0.426 242 A N 3.665 126.581 122.820 0.160 0.000 2.444 242 A HA 0.262 4.638 4.320 0.094 0.000 0.273 242 A C 0.434 178.144 177.584 0.210 0.000 1.136 242 A CA 0.026 52.171 52.037 0.180 0.000 0.799 242 A CB -0.465 18.651 19.000 0.194 0.000 1.081 242 A HN 0.936 nan 8.150 nan 0.000 0.509 243 N N 3.011 121.833 118.700 0.203 0.000 2.918 243 N HA 0.124 4.920 4.740 0.094 0.000 0.247 243 N C -0.546 175.126 175.510 0.270 0.000 1.117 243 N CA -0.553 52.647 53.050 0.249 0.000 1.005 243 N CB 0.145 38.760 38.487 0.213 0.000 1.297 243 N HN 0.761 nan 8.380 nan 0.000 0.513 244 W N 3.532 124.898 121.300 0.111 0.000 2.443 244 W HA 0.085 4.802 4.660 0.095 0.000 0.335 244 W C 1.338 177.926 176.519 0.115 0.000 1.382 244 W CA 1.796 59.186 57.345 0.075 0.000 1.305 244 W CB 0.244 29.735 29.460 0.052 0.000 1.283 244 W HN 0.715 nan 8.180 nan 0.000 0.567 245 G N 2.422 111.128 108.800 -0.157 0.000 2.175 245 G HA2 -0.372 3.645 3.960 0.094 0.000 0.244 245 G HA3 -0.372 3.645 3.960 0.094 0.000 0.244 245 G C 0.962 175.541 174.900 -0.536 0.000 0.982 245 G CA 0.593 45.576 45.100 -0.196 0.000 0.641 245 G HN 1.108 nan 8.290 nan 0.000 0.527 246 S N -1.014 114.373 115.700 -0.521 0.000 2.512 246 S HA 0.471 4.997 4.470 0.094 0.000 0.216 246 S C 1.513 176.024 174.600 -0.148 0.000 1.006 246 S CA 1.233 59.141 58.200 -0.486 0.000 0.915 246 S CB 0.149 63.170 63.200 -0.298 0.000 0.824 246 S HN 1.517 nan 8.310 nan 0.000 0.497 247 S N 0.182 115.744 115.700 -0.230 0.000 3.228 247 S HA -0.151 4.375 4.470 0.094 0.000 0.282 247 S C -0.359 173.908 174.600 -0.555 0.000 1.286 247 S CA 1.263 59.231 58.200 -0.387 0.000 1.066 247 S CB -1.899 61.039 63.200 -0.436 0.000 1.277 247 S HN 0.929 nan 8.310 nan 0.000 0.661 248 H N -1.033 117.905 119.070 -0.220 0.000 2.865 248 H HA 0.734 5.346 4.556 0.094 0.000 0.372 248 H C -0.209 175.070 175.328 -0.082 0.000 1.173 248 H CA -0.630 55.314 56.048 -0.174 0.000 1.147 248 H CB 0.876 30.558 29.762 -0.134 0.000 1.805 248 H HN 0.196 nan 8.280 nan 0.000 0.553 249 I N 2.331 122.941 120.570 0.067 0.000 2.362 249 I HA 0.179 4.405 4.170 0.094 0.000 0.289 249 I C -0.374 175.774 176.117 0.052 0.000 0.994 249 I CA -0.773 60.570 61.300 0.070 0.000 1.158 249 I CB 1.159 39.190 38.000 0.051 0.000 1.315 249 I HN 0.413 nan 8.210 nan 0.000 0.451 250 E N 6.001 126.241 120.200 0.067 0.000 2.301 250 E HA 0.359 4.765 4.350 0.094 0.000 0.275 250 E C -0.746 175.837 176.600 -0.028 0.000 1.030 250 E CA -0.507 55.879 56.400 -0.024 0.000 0.852 250 E CB 2.276 31.972 29.700 -0.005 0.000 1.060 250 E HN 0.189 nan 8.360 nan 0.000 0.401 251 V N 4.034 123.865 119.914 -0.138 0.000 2.350 251 V HA 0.328 4.504 4.120 0.094 0.000 0.285 251 V C -0.538 175.497 176.094 -0.098 0.000 1.014 251 V CA -0.632 61.653 62.300 -0.025 0.000 0.831 251 V CB 0.135 31.994 31.823 0.061 0.000 1.000 251 V HN 0.458 nan 8.190 nan 0.000 0.433 252 F N 2.221 122.251 119.950 0.132 0.000 2.422 252 F HA 0.735 5.318 4.527 0.092 0.000 0.333 252 F C 1.170 177.091 175.800 0.201 0.000 1.095 252 F CA -0.203 57.877 58.000 0.134 0.000 1.038 252 F CB 1.571 40.684 39.000 0.188 0.000 1.156 252 F HN 0.580 nan 8.300 nan 0.000 0.483 253 G N 1.929 110.911 108.800 0.303 0.000 2.616 253 G HA2 0.292 4.308 3.960 0.094 0.000 0.268 253 G HA3 0.292 4.308 3.960 0.094 0.000 0.268 253 G C -2.029 173.080 174.900 0.349 0.000 1.213 253 G CA -1.255 44.007 45.100 0.270 0.000 0.926 253 G HN 0.428 nan 8.290 nan 0.000 0.523 254 P HA -0.086 nan 4.420 nan 0.000 0.217 254 P C 0.865 178.397 177.300 0.387 0.000 1.148 254 P CA 1.193 64.505 63.100 0.354 0.000 0.828 254 P CB 0.260 32.100 31.700 0.233 0.000 0.783 255 D N -1.859 118.664 120.400 0.205 0.000 2.339 255 D HA 0.154 4.850 4.640 0.094 0.000 0.217 255 D C 1.486 177.591 176.300 -0.325 0.000 1.050 255 D CA 0.894 54.938 54.000 0.073 0.000 0.856 255 D CB -0.029 40.790 40.800 0.031 0.000 0.922 255 D HN 0.088 nan 8.370 nan 0.000 0.518 256 G N 0.657 109.112 108.800 -0.574 0.000 2.528 256 G HA2 -0.040 3.977 3.960 0.094 0.000 0.262 256 G HA3 -0.040 3.977 3.960 0.094 0.000 0.262 256 G C 0.783 175.328 174.900 -0.592 0.000 1.200 256 G CA 0.134 44.341 45.100 -1.489 0.000 0.951 256 G HN 0.941 nan 8.290 nan 0.000 0.566 257 G N -2.001 106.444 108.800 -0.591 0.000 2.650 257 G HA2 0.055 4.071 3.960 0.094 0.000 0.264 257 G HA3 0.055 4.071 3.960 0.094 0.000 0.264 257 G C 0.125 175.090 174.900 0.109 0.000 1.263 257 G CA 1.166 46.167 45.100 -0.164 0.000 0.960 257 G HN 1.588 nan 8.290 nan 0.000 0.548 258 Q N 1.690 121.535 119.800 0.074 0.000 2.226 258 Q HA 0.551 4.947 4.340 0.094 0.000 0.256 258 Q C -2.425 173.455 176.000 -0.200 0.000 0.962 258 Q CA -1.698 54.126 55.803 0.034 0.000 0.887 258 Q CB 1.395 30.118 28.738 -0.024 0.000 1.282 258 Q HN 0.321 nan 8.270 nan 0.000 0.449 259 P HA 0.007 nan 4.420 nan 0.000 0.266 259 P C 0.383 177.481 177.300 -0.337 0.000 1.195 259 P CA 0.029 62.624 63.100 -0.842 0.000 0.768 259 P CB 0.735 31.983 31.700 -0.753 0.000 0.838 260 K N 1.939 122.208 120.400 -0.219 0.000 2.243 260 K HA 0.150 4.526 4.320 0.094 0.000 0.201 260 K C 0.898 177.474 176.600 -0.040 0.000 1.051 260 K CA 1.100 57.344 56.287 -0.070 0.000 0.970 260 K CB 0.080 32.591 32.500 0.018 0.000 0.755 260 K HN 0.516 nan 8.250 nan 0.000 0.465 261 M N -0.185 119.389 119.600 -0.044 0.000 2.578 261 M HA 0.303 4.839 4.480 0.094 0.000 0.276 261 M C -1.678 174.608 176.300 -0.023 0.000 1.245 261 M CA -0.585 54.723 55.300 0.014 0.000 0.871 261 M CB 2.130 34.815 32.600 0.143 0.000 1.722 261 M HN -0.196 nan 8.290 nan 0.000 0.473 262 R N 2.284 122.787 120.500 0.005 0.000 2.807 262 R HA 0.739 5.136 4.340 0.094 0.000 0.276 262 R C -1.411 174.950 176.300 0.101 0.000 0.979 262 R CA -0.833 55.274 56.100 0.012 0.000 0.928 262 R CB 2.257 32.511 30.300 -0.077 0.000 1.191 262 R HN 0.641 nan 8.270 nan 0.000 0.471 263 I N 2.214 122.842 120.570 0.097 0.000 2.411 263 I HA 0.288 4.514 4.170 0.094 0.000 0.284 263 I C -0.152 175.906 176.117 -0.098 0.000 1.012 263 I CA -0.930 60.381 61.300 0.018 0.000 1.119 263 I CB 1.555 39.518 38.000 -0.062 0.000 1.261 263 I HN 0.269 nan 8.210 nan 0.000 0.448 264 R N 5.353 125.742 120.500 -0.185 0.000 2.401 264 R HA 0.320 4.717 4.340 0.094 0.000 0.299 264 R C -1.212 174.662 176.300 -0.711 0.000 1.064 264 R CA 0.103 55.865 56.100 -0.564 0.000 1.000 264 R CB 0.217 30.266 30.300 -0.419 0.000 0.973 264 R HN 0.628 nan 8.270 nan 0.000 0.438 265 C N 7.103 125.774 119.300 -1.049 0.000 2.391 265 C HA 0.480 4.996 4.460 0.094 0.000 0.339 265 C C -1.512 172.500 174.990 -1.631 0.000 1.205 265 C CA -1.256 56.688 59.018 -1.791 0.000 1.937 265 C CB 2.007 28.567 27.740 -1.966 0.000 2.341 265 C HN 0.760 nan 8.230 nan 0.000 0.516 266 P HA 0.162 nan 4.420 nan 0.000 0.243 266 P C -0.812 176.001 177.300 -0.812 0.000 1.668 266 P CA 0.468 62.929 63.100 -1.064 0.000 0.898 266 P CB -0.500 30.676 31.700 -0.874 0.000 1.637 267 F N -3.738 115.846 119.950 -0.609 0.000 2.719 267 F HA 0.453 5.035 4.527 0.092 0.000 0.309 267 F C 1.047 176.600 175.800 -0.412 0.000 1.138 267 F CA -1.178 56.561 58.000 -0.435 0.000 0.943 267 F CB 0.898 39.663 39.000 -0.391 0.000 1.304 267 F HN -0.286 nan 8.300 nan 0.000 0.445 268 E N 0.420 120.559 120.200 -0.101 0.000 2.299 268 E HA 0.087 4.494 4.350 0.094 0.000 0.193 268 E C -0.110 176.303 176.600 -0.312 0.000 0.998 268 E CA 0.620 56.884 56.400 -0.225 0.000 0.851 268 E CB 0.271 29.836 29.700 -0.225 0.000 0.795 268 E HN 0.620 nan 8.360 nan 0.000 0.492 269 K N 2.210 122.424 120.400 -0.310 0.000 2.800 269 K HA 0.268 4.645 4.320 0.094 0.000 0.185 269 K C -2.583 173.789 176.600 -0.380 0.000 1.082 269 K CA -1.813 54.066 56.287 -0.681 0.000 0.978 269 K CB 1.561 33.331 32.500 -1.217 0.000 1.364 269 K HN 0.082 nan 8.250 nan 0.000 0.592 270 P HA -0.012 nan 4.420 nan 0.000 0.271 270 P C -0.188 177.178 177.300 0.111 0.000 1.220 270 P CA 0.197 63.375 63.100 0.129 0.000 0.768 270 P CB 1.902 33.753 31.700 0.252 0.000 0.848 271 A N 4.434 127.287 122.820 0.056 0.000 1.983 271 A HA 0.168 4.544 4.320 0.094 0.000 0.207 271 A C 0.800 178.474 177.584 0.150 0.000 1.412 271 A CA 0.847 52.937 52.037 0.088 0.000 0.750 271 A CB -0.451 18.369 19.000 -0.300 0.000 1.047 271 A HN 0.642 nan 8.150 nan 0.000 0.504 272 N N -1.958 116.841 118.700 0.165 0.000 2.647 272 N HA 0.584 5.380 4.740 0.094 0.000 0.266 272 N C -1.753 173.905 175.510 0.246 0.000 1.373 272 N CA -0.649 52.519 53.050 0.196 0.000 0.807 272 N CB 1.964 40.562 38.487 0.184 0.000 1.513 272 N HN 0.304 nan 8.380 nan 0.000 0.505 273 L N -1.103 120.278 121.223 0.262 0.000 2.491 273 L HA 0.728 5.124 4.340 0.094 0.000 0.254 273 L C -1.322 175.786 176.870 0.397 0.000 1.048 273 L CA -0.749 54.270 54.840 0.298 0.000 0.855 273 L CB 1.633 43.813 42.059 0.203 0.000 1.466 273 L HN 0.675 nan 8.230 nan 0.000 0.409 274 H N -0.744 118.480 119.070 0.258 0.000 3.140 274 H HA 0.653 5.265 4.556 0.093 0.000 0.336 274 H C -1.803 173.747 175.328 0.370 0.000 1.142 274 H CA -0.427 55.838 56.048 0.361 0.000 1.308 274 H CB 1.264 31.298 29.762 0.453 0.000 1.970 274 H HN 0.556 nan 8.280 nan 0.000 0.521 275 F N 2.389 122.415 119.950 0.126 0.000 2.382 275 F HA 0.269 4.851 4.527 0.093 0.000 0.331 275 F C 0.749 176.678 175.800 0.216 0.000 1.121 275 F CA -0.120 57.969 58.000 0.149 0.000 1.183 275 F CB 0.839 39.859 39.000 0.034 0.000 1.207 275 F HN 0.320 nan 8.300 nan 0.000 0.555 276 K N 4.288 124.871 120.400 0.305 0.000 2.258 276 K HA 0.334 4.711 4.320 0.094 0.000 0.284 276 K C -2.601 173.912 176.600 -0.145 0.000 1.051 276 K CA -1.819 54.310 56.287 -0.263 0.000 0.923 276 K CB 0.836 33.253 32.500 -0.138 0.000 1.046 276 K HN 0.164 nan 8.250 nan 0.000 0.474 277 P HA -0.109 nan 4.420 nan 0.000 0.264 277 P C -0.816 176.445 177.300 -0.066 0.000 1.179 277 P CA 0.589 63.635 63.100 -0.091 0.000 0.763 277 P CB 0.490 32.136 31.700 -0.090 0.000 0.806 278 Q N -1.990 117.797 119.800 -0.023 0.000 2.406 278 Q HA -0.193 4.203 4.340 0.094 0.000 0.236 278 Q C 0.387 176.389 176.000 0.004 0.000 0.799 278 Q CA 1.984 57.779 55.803 -0.014 0.000 1.286 278 Q CB -2.723 26.002 28.738 -0.021 0.000 1.615 278 Q HN 0.761 nan 8.270 nan 0.000 0.621 279 T N -4.413 110.162 114.554 0.035 0.000 2.838 279 T HA 0.622 5.029 4.350 0.094 0.000 0.292 279 T C 0.583 175.381 174.700 0.163 0.000 1.113 279 T CA -0.775 61.366 62.100 0.068 0.000 1.008 279 T CB 1.729 70.627 68.868 0.051 0.000 1.259 279 T HN 0.026 nan 8.240 nan 0.000 0.520 280 K N 0.293 120.785 120.400 0.152 0.000 2.374 280 K HA 0.187 4.563 4.320 0.094 0.000 0.196 280 K C 0.063 176.761 176.600 0.164 0.000 1.023 280 K CA -0.064 56.370 56.287 0.245 0.000 1.103 280 K CB 0.210 32.787 32.500 0.128 0.000 0.848 280 K HN 0.564 nan 8.250 nan 0.000 0.528 281 T N 2.271 116.865 114.554 0.066 0.000 2.834 281 T HA 0.232 4.638 4.350 0.094 0.000 0.298 281 T C 0.210 174.759 174.700 -0.252 0.000 0.966 281 T CA 0.139 62.157 62.100 -0.138 0.000 1.141 281 T CB 0.692 69.522 68.868 -0.064 0.000 0.905 281 T HN 0.054 nan 8.240 nan 0.000 0.535 282 I N 3.619 123.776 120.570 -0.690 0.000 2.389 282 I HA 0.365 4.592 4.170 0.094 0.000 0.288 282 I C -0.501 175.337 176.117 -0.465 0.000 0.999 282 I CA -0.776 60.075 61.300 -0.749 0.000 1.129 282 I CB 1.151 38.370 38.000 -1.301 0.000 1.288 282 I HN 0.525 nan 8.210 nan 0.000 0.444 283 F N 5.772 125.681 119.950 -0.069 0.000 2.404 283 F HA 0.447 5.030 4.527 0.093 0.000 0.345 283 F C 0.147 176.092 175.800 0.241 0.000 1.110 283 F CA -0.501 57.562 58.000 0.104 0.000 1.130 283 F CB 1.422 40.466 39.000 0.074 0.000 1.129 283 F HN 0.043 nan 8.300 nan 0.000 0.500 284 V N 2.034 122.220 119.914 0.453 0.000 2.588 284 V HA 0.455 4.631 4.120 0.094 0.000 0.304 284 V C -0.221 176.137 176.094 0.439 0.000 1.042 284 V CA -0.929 61.654 62.300 0.472 0.000 0.877 284 V CB 2.025 34.217 31.823 0.615 0.000 0.996 284 V HN 0.810 nan 8.190 nan 0.000 0.425 285 T N 1.323 116.070 114.554 0.320 0.000 2.902 285 T HA 0.864 5.271 4.350 0.094 0.000 0.283 285 T C -0.649 174.096 174.700 0.076 0.000 1.009 285 T CA -0.664 61.576 62.100 0.234 0.000 1.051 285 T CB 1.874 70.884 68.868 0.236 0.000 0.999 285 T HN 0.869 nan 8.240 nan 0.000 0.474 286 E N 0.232 120.419 120.200 -0.021 0.000 2.356 286 E HA 0.373 4.780 4.350 0.094 0.000 0.275 286 E C -0.740 175.891 176.600 0.053 0.000 0.904 286 E CA -1.065 55.193 56.400 -0.237 0.000 0.757 286 E CB 0.869 29.994 29.700 -0.957 0.000 1.232 286 E HN 0.769 nan 8.360 nan 0.000 0.442 287 H N 0.337 119.378 119.070 -0.048 0.000 2.529 287 H HA 0.154 4.766 4.556 0.093 0.000 0.277 287 H C 0.864 176.167 175.328 -0.042 0.000 1.004 287 H CA 0.107 56.178 56.048 0.038 0.000 1.167 287 H CB 0.751 30.693 29.762 0.300 0.000 1.445 287 H HN 0.726 nan 8.280 nan 0.000 0.554 288 E N 1.588 121.778 120.200 -0.017 0.000 2.051 288 E HA -0.107 4.299 4.350 0.094 0.000 0.189 288 E C 0.868 177.486 176.600 0.030 0.000 0.979 288 E CA 1.027 57.412 56.400 -0.025 0.000 0.803 288 E CB 0.271 29.947 29.700 -0.040 0.000 0.761 288 E HN 0.497 nan 8.360 nan 0.000 0.451 289 N N 0.121 118.849 118.700 0.046 0.000 2.220 289 N HA 0.096 4.893 4.740 0.094 0.000 0.195 289 N C -0.777 174.766 175.510 0.055 0.000 1.123 289 N CA 0.024 53.115 53.050 0.069 0.000 0.874 289 N CB 0.681 39.247 38.487 0.131 0.000 0.995 289 N HN 0.048 nan 8.380 nan 0.000 0.498 290 N N 0.481 119.225 118.700 0.073 0.000 2.726 290 N HA -0.167 4.629 4.740 0.094 0.000 0.253 290 N C -1.172 174.367 175.510 0.050 0.000 1.059 290 N CA 0.859 53.958 53.050 0.081 0.000 0.701 290 N CB -1.041 37.466 38.487 0.032 0.000 0.899 290 N HN 0.384 nan 8.380 nan 0.000 0.548 291 A N -0.879 121.972 122.820 0.052 0.000 2.530 291 A HA 0.853 5.229 4.320 0.094 0.000 0.288 291 A C -0.352 177.248 177.584 0.026 0.000 1.172 291 A CA -0.513 51.507 52.037 -0.029 0.000 0.733 291 A CB 1.921 20.815 19.000 -0.177 0.000 1.320 291 A HN 0.037 nan 8.150 nan 0.000 0.419 292 V N -0.292 119.589 119.914 -0.056 0.000 2.604 292 V HA 0.614 4.790 4.120 0.094 0.000 0.305 292 V C -1.047 175.062 176.094 0.026 0.000 1.043 292 V CA -0.260 62.127 62.300 0.146 0.000 0.888 292 V CB 1.135 33.116 31.823 0.264 0.000 0.995 292 V HN 0.896 nan 8.190 nan 0.000 0.429 293 W N 2.623 124.052 121.300 0.215 0.000 3.055 293 W HA 0.816 5.533 4.660 0.094 0.000 0.340 293 W C -0.351 176.208 176.519 0.067 0.000 1.180 293 W CA -0.940 56.540 57.345 0.224 0.000 1.077 293 W CB 1.421 31.166 29.460 0.475 0.000 1.479 293 W HN 0.523 nan 8.180 nan 0.000 0.593 294 K N 0.629 121.149 120.400 0.199 0.000 2.527 294 K HA 0.808 5.185 4.320 0.094 0.000 0.260 294 K C -1.509 174.993 176.600 -0.164 0.000 0.937 294 K CA -0.756 55.353 56.287 -0.296 0.000 0.826 294 K CB 2.542 34.481 32.500 -0.935 0.000 1.359 294 K HN 0.510 nan 8.250 nan 0.000 0.434 295 F N -1.335 118.327 119.950 -0.481 0.000 2.686 295 F HA 0.530 5.113 4.527 0.093 0.000 0.311 295 F C -1.322 174.310 175.800 -0.279 0.000 1.128 295 F CA -1.070 56.640 58.000 -0.484 0.000 0.946 295 F CB 1.556 39.962 39.000 -0.989 0.000 1.336 295 F HN 0.320 nan 8.300 nan 0.000 0.457 296 E N 2.484 122.642 120.200 -0.069 0.000 2.174 296 E HA 0.061 4.467 4.350 0.094 0.000 0.282 296 E C -1.081 175.610 176.600 0.151 0.000 0.992 296 E CA -0.275 56.093 56.400 -0.054 0.000 0.803 296 E CB 1.600 31.306 29.700 0.010 0.000 1.090 296 E HN 0.822 nan 8.360 nan 0.000 0.396 297 W N 3.220 124.436 121.300 -0.139 0.000 2.225 297 W HA 0.052 4.770 4.660 0.097 0.000 0.377 297 W C 0.755 177.339 176.519 0.109 0.000 1.418 297 W CA -0.449 56.933 57.345 0.060 0.000 1.562 297 W CB 0.856 30.359 29.460 0.073 0.000 1.297 297 W HN 0.500 nan 8.180 nan 0.000 0.686 298 Q N 0.534 119.702 119.800 -1.053 0.000 2.291 298 Q HA -0.107 4.290 4.340 0.094 0.000 0.205 298 Q C 0.288 176.009 176.000 -0.465 0.000 0.970 298 Q CA 1.172 56.480 55.803 -0.824 0.000 0.876 298 Q CB 0.153 28.233 28.738 -1.098 0.000 0.935 298 Q HN 0.336 nan 8.270 nan 0.000 0.455 299 R N -1.317 118.972 120.500 -0.351 0.000 2.762 299 R HA 0.338 4.734 4.340 0.094 0.000 0.271 299 R C -1.199 175.202 176.300 0.169 0.000 1.038 299 R CA -0.978 55.095 56.100 -0.044 0.000 0.906 299 R CB 0.438 30.713 30.300 -0.042 0.000 1.259 299 R HN -0.230 nan 8.270 nan 0.000 0.457 300 N N -0.578 118.166 118.700 0.073 0.000 2.371 300 N HA 0.247 5.043 4.740 0.094 0.000 0.243 300 N C -0.094 175.244 175.510 -0.287 0.000 1.287 300 N CA 0.750 53.806 53.050 0.009 0.000 0.911 300 N CB 0.592 39.067 38.487 -0.020 0.000 1.142 300 N HN 0.679 nan 8.380 nan 0.000 0.451 301 G N -0.278 108.091 108.800 -0.719 0.000 2.537 301 G HA2 0.275 4.291 3.960 0.094 0.000 0.273 301 G HA3 0.275 4.291 3.960 0.094 0.000 0.273 301 G C -0.200 174.427 174.900 -0.455 0.000 1.189 301 G CA -0.281 43.984 45.100 -1.392 0.000 0.881 301 G HN 0.452 nan 8.290 nan 0.000 0.535 302 K N 0.632 120.870 120.400 -0.271 0.000 2.368 302 K HA 0.147 4.524 4.320 0.094 0.000 0.282 302 K C 0.570 177.203 176.600 0.056 0.000 1.035 302 K CA -0.062 56.221 56.287 -0.007 0.000 0.973 302 K CB 0.377 32.947 32.500 0.116 0.000 0.957 302 K HN 0.346 nan 8.250 nan 0.000 0.474 303 K N 3.736 124.202 120.400 0.110 0.000 2.511 303 K HA -0.070 4.307 4.320 0.094 0.000 0.280 303 K C 0.231 177.001 176.600 0.282 0.000 1.008 303 K CA 0.226 56.597 56.287 0.140 0.000 1.050 303 K CB 0.381 32.925 32.500 0.073 0.000 0.889 303 K HN 0.555 nan 8.250 nan 0.000 0.484 304 Q N 1.581 121.532 119.800 0.252 0.000 2.382 304 Q HA -0.051 4.345 4.340 0.094 0.000 0.229 304 Q C 0.955 177.196 176.000 0.402 0.000 1.006 304 Q CA 0.176 56.197 55.803 0.362 0.000 0.916 304 Q CB 0.321 29.275 28.738 0.359 0.000 1.235 304 Q HN 0.663 nan 8.270 nan 0.000 0.512 305 Y N 0.948 121.451 120.300 0.338 0.000 2.207 305 Y HA -0.290 4.317 4.550 0.095 0.000 0.287 305 Y C 2.295 178.220 175.900 0.042 0.000 1.156 305 Y CA 2.069 60.297 58.100 0.214 0.000 1.182 305 Y CB 0.037 38.590 38.460 0.155 0.000 0.979 305 Y HN 0.754 nan 8.280 nan 0.000 0.521 306 C N -0.055 119.239 119.300 -0.010 0.000 2.449 306 C HA -0.003 4.514 4.460 0.094 0.000 0.283 306 C C 1.834 176.772 174.990 -0.087 0.000 1.453 306 C CA 0.763 59.706 59.018 -0.126 0.000 1.779 306 C CB -1.225 26.558 27.740 0.073 0.000 1.779 306 C HN 0.611 nan 8.230 nan 0.000 0.546 307 E N 1.461 121.641 120.200 -0.032 0.000 2.447 307 E HA 0.034 4.441 4.350 0.094 0.000 0.195 307 E C 1.013 177.547 176.600 -0.110 0.000 1.028 307 E CA 0.642 57.021 56.400 -0.035 0.000 0.876 307 E CB 0.228 29.938 29.700 0.018 0.000 0.885 307 E HN 0.859 nan 8.360 nan 0.000 0.500 308 T N -0.963 113.473 114.554 -0.198 0.000 2.849 308 T HA 0.452 4.858 4.350 0.094 0.000 0.284 308 T C 0.097 174.659 174.700 -0.229 0.000 1.004 308 T CA -0.645 61.300 62.100 -0.258 0.000 1.021 308 T CB 1.143 69.778 68.868 -0.389 0.000 1.013 308 T HN -0.076 nan 8.240 nan 0.000 0.527 309 L N 1.985 123.101 121.223 -0.178 0.000 2.313 309 L HA 0.442 4.838 4.340 0.094 0.000 0.283 309 L C 1.667 178.438 176.870 -0.166 0.000 1.013 309 L CA -0.930 53.832 54.840 -0.130 0.000 0.816 309 L CB 1.770 43.803 42.059 -0.043 0.000 1.236 309 L HN 0.876 nan 8.230 nan 0.000 0.419 310 K N 2.746 123.003 120.400 -0.239 0.000 2.097 310 K HA -0.097 4.279 4.320 0.094 0.000 0.206 310 K C 0.720 176.984 176.600 -0.560 0.000 1.049 310 K CA 1.814 57.834 56.287 -0.445 0.000 0.933 310 K CB 0.124 32.239 32.500 -0.642 0.000 0.717 310 K HN 0.472 nan 8.250 nan 0.000 0.442 311 F N 0.507 120.433 119.950 -0.041 0.000 2.708 311 F HA 0.314 4.898 4.527 0.095 0.000 0.300 311 F C 0.826 176.610 175.800 -0.026 0.000 1.118 311 F CA -0.542 57.440 58.000 -0.030 0.000 1.307 311 F CB 0.564 39.551 39.000 -0.022 0.000 0.986 311 F HN -0.076 nan 8.300 nan 0.000 0.522 312 G N 0.460 109.300 108.800 0.066 0.000 2.442 312 G HA2 0.329 4.346 3.960 0.094 0.000 0.249 312 G HA3 0.329 4.346 3.960 0.094 0.000 0.249 312 G C 1.028 175.947 174.900 0.031 0.000 1.263 312 G CA -0.323 44.810 45.100 0.055 0.000 0.846 312 G HN 0.313 nan 8.290 nan 0.000 0.555 313 I N 0.709 121.309 120.570 0.051 0.000 2.480 313 I HA 0.091 4.317 4.170 0.094 0.000 0.251 313 I C 0.525 176.502 176.117 -0.233 0.000 1.124 313 I CA 0.522 61.776 61.300 -0.078 0.000 1.444 313 I CB -0.096 37.867 38.000 -0.061 0.000 1.098 313 I HN 0.260 nan 8.210 nan 0.000 0.428 314 F N 0.000 119.941 119.950 -0.016 0.000 2.286 314 F HA 0.000 4.583 4.527 0.094 0.000 0.279 314 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 314 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574