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 3li4_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPEVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQCDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCDDC AFDYEGNLWI TAPAGEVAPA DYTRSMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPDGIAVRHM NDGRPYQLIV AETPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGANGMD FDEDNNLLVA NWGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN 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 0.000 176.091 176.117 -0.043 0.000 1.063 3 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 3 I CB 0.000 37.946 38.000 -0.091 0.000 1.214 4 P HA 0.210 nan 4.420 nan 0.000 0.265 4 P C -0.898 176.409 177.300 0.011 0.000 1.193 4 P CA -0.033 63.066 63.100 -0.001 0.000 0.765 4 P CB 1.313 33.021 31.700 0.012 0.000 0.823 5 V N 4.511 124.436 119.914 0.019 0.000 2.531 5 V HA 0.398 4.488 4.120 -0.050 0.000 0.301 5 V C 0.547 176.667 176.094 0.042 0.000 1.034 5 V CA -0.767 61.558 62.300 0.042 0.000 0.865 5 V CB 1.555 33.408 31.823 0.050 0.000 0.995 5 V HN 0.517 nan 8.190 nan 0.000 0.424 6 I N 0.908 121.515 120.570 0.063 0.000 2.607 6 I HA 0.715 4.854 4.170 -0.050 0.000 0.305 6 I C -0.270 175.855 176.117 0.012 0.000 0.995 6 I CA -0.435 60.898 61.300 0.054 0.000 1.148 6 I CB 2.038 40.104 38.000 0.111 0.000 1.323 6 I HN 0.585 nan 8.210 nan 0.000 0.461 7 E N 5.045 125.243 120.200 -0.003 0.000 3.037 7 E HA 0.334 4.653 4.350 -0.050 0.000 0.220 7 E C -2.402 174.204 176.600 0.011 0.000 1.142 7 E CA -1.586 54.790 56.400 -0.040 0.000 0.888 7 E CB 0.691 30.345 29.700 -0.076 0.000 1.329 7 E HN 0.587 nan 8.360 nan 0.000 0.409 8 P HA 0.076 nan 4.420 nan 0.000 0.272 8 P C -0.306 177.070 177.300 0.127 0.000 1.240 8 P CA -0.697 62.450 63.100 0.078 0.000 0.791 8 P CB 1.045 32.812 31.700 0.112 0.000 0.978 9 L N 1.770 123.061 121.223 0.112 0.000 2.361 9 L HA 0.287 4.597 4.340 -0.050 0.000 0.278 9 L C -0.765 176.219 176.870 0.189 0.000 1.113 9 L CA 0.057 54.988 54.840 0.152 0.000 0.849 9 L CB -0.850 41.271 42.059 0.103 0.000 1.155 9 L HN 0.089 nan 8.230 nan 0.000 0.452 10 F N 3.315 123.287 119.950 0.038 0.000 2.408 10 F HA 0.473 4.969 4.527 -0.051 0.000 0.344 10 F C 0.711 176.707 175.800 0.327 0.000 1.112 10 F CA -0.309 57.784 58.000 0.154 0.000 1.096 10 F CB 1.524 40.489 39.000 -0.059 0.000 1.129 10 F HN 0.417 nan 8.300 nan 0.000 0.486 11 T N 3.477 118.304 114.554 0.455 0.000 2.797 11 T HA 0.262 4.582 4.350 -0.050 0.000 0.279 11 T C -0.371 174.532 174.700 0.337 0.000 0.991 11 T CA -0.888 61.417 62.100 0.342 0.000 0.979 11 T CB 1.314 70.259 68.868 0.128 0.000 0.943 11 T HN 0.301 nan 8.240 nan 0.000 0.444 12 K N 2.370 122.841 120.400 0.119 0.000 2.401 12 K HA 0.236 4.526 4.320 -0.050 0.000 0.278 12 K C 0.340 176.832 176.600 -0.180 0.000 1.018 12 K CA 0.166 56.240 56.287 -0.355 0.000 0.981 12 K CB 0.148 32.350 32.500 -0.498 0.000 0.933 12 K HN 0.322 nan 8.250 nan 0.000 0.477 13 V N 1.946 121.738 119.914 -0.203 0.000 2.806 13 V HA 0.184 4.273 4.120 -0.050 0.000 0.239 13 V C 0.603 176.674 176.094 -0.038 0.000 1.113 13 V CA 0.976 63.257 62.300 -0.032 0.000 1.137 13 V CB 0.622 32.514 31.823 0.115 0.000 0.865 13 V HN 0.925 nan 8.190 nan 0.000 0.482 14 T N -0.227 114.268 114.554 -0.100 0.000 2.749 14 T HA 0.457 4.777 4.350 -0.050 0.000 0.310 14 T C -2.081 172.541 174.700 -0.129 0.000 1.496 14 T CA -0.574 61.483 62.100 -0.073 0.000 1.006 14 T CB 1.906 70.783 68.868 0.015 0.000 1.457 14 T HN 0.537 nan 8.240 nan 0.000 0.497 15 E N 0.762 120.907 120.200 -0.092 0.000 2.459 15 E HA 0.459 4.779 4.350 -0.050 0.000 0.275 15 E C -1.427 175.149 176.600 -0.040 0.000 0.987 15 E CA -0.836 55.512 56.400 -0.087 0.000 0.828 15 E CB 0.906 30.541 29.700 -0.109 0.000 1.428 15 E HN 0.657 nan 8.360 nan 0.000 0.457 16 D N 0.398 120.783 120.400 -0.026 0.000 2.718 16 D HA -0.106 4.504 4.640 -0.050 0.000 0.242 16 D C -0.585 175.711 176.300 -0.007 0.000 1.123 16 D CA 0.650 54.643 54.000 -0.012 0.000 0.690 16 D CB -0.931 39.860 40.800 -0.015 0.000 1.059 16 D HN 0.316 nan 8.370 nan 0.000 0.429 17 I N 0.409 120.981 120.570 0.003 0.000 2.460 17 I HA 0.208 4.348 4.170 -0.050 0.000 0.277 17 I C -2.227 173.900 176.117 0.016 0.000 1.057 17 I CA -2.078 59.227 61.300 0.009 0.000 1.179 17 I CB 0.905 38.919 38.000 0.023 0.000 1.329 17 I HN -0.332 nan 8.210 nan 0.000 0.478 18 P HA 0.096 nan 4.420 nan 0.000 0.257 18 P C 1.028 178.302 177.300 -0.043 0.000 1.189 18 P CA 0.779 63.866 63.100 -0.022 0.000 0.780 18 P CB 0.331 32.014 31.700 -0.028 0.000 0.772 19 G N 3.358 112.099 108.800 -0.100 0.000 2.147 19 G HA2 -0.208 3.722 3.960 -0.050 0.000 0.244 19 G HA3 -0.208 3.722 3.960 -0.050 0.000 0.244 19 G C 0.464 175.406 174.900 0.069 0.000 1.005 19 G CA -0.201 44.751 45.100 -0.246 0.000 0.713 19 G HN 0.824 nan 8.290 nan 0.000 0.515 20 A N -0.667 122.259 122.820 0.175 0.000 2.570 20 A HA 0.349 4.639 4.320 -0.050 0.000 0.274 20 A C 0.772 178.535 177.584 0.297 0.000 0.943 20 A CA 1.901 54.065 52.037 0.212 0.000 0.983 20 A CB 0.093 19.214 19.000 0.201 0.000 0.802 20 A HN 0.670 nan 8.150 nan 0.000 0.456 21 E N 0.651 120.956 120.200 0.175 0.000 2.435 21 E HA 0.502 4.822 4.350 -0.050 0.000 0.272 21 E C 0.468 177.111 176.600 0.072 0.000 1.031 21 E CA 0.054 56.549 56.400 0.159 0.000 0.872 21 E CB 1.360 31.163 29.700 0.171 0.000 1.588 21 E HN 1.739 nan 8.360 nan 0.000 0.460 22 G N 2.898 111.738 108.800 0.067 0.000 2.424 22 G HA2 -0.191 3.739 3.960 -0.050 0.000 0.294 22 G HA3 -0.191 3.739 3.960 -0.050 0.000 0.294 22 G C -2.263 172.595 174.900 -0.069 0.000 0.939 22 G CA 0.254 45.360 45.100 0.009 0.000 1.143 22 G HN 0.123 nan 8.290 nan 0.000 0.507 23 P HA 0.457 nan 4.420 nan 0.000 0.271 23 P C -0.094 177.030 177.300 -0.293 0.000 1.216 23 P CA -0.016 63.020 63.100 -0.107 0.000 0.771 23 P CB 2.192 34.068 31.700 0.294 0.000 0.864 24 V N 4.295 123.922 119.914 -0.478 0.000 3.147 24 V HA 0.517 4.607 4.120 -0.050 0.000 0.299 24 V C -1.736 174.241 176.094 -0.194 0.000 1.302 24 V CA -0.733 61.264 62.300 -0.505 0.000 1.015 24 V CB 1.970 33.591 31.823 -0.336 0.000 1.086 24 V HN 0.249 nan 8.190 nan 0.000 0.437 25 F N 4.047 124.131 119.950 0.223 0.000 2.469 25 F HA 0.633 5.129 4.527 -0.052 0.000 0.332 25 F C 0.320 176.286 175.800 0.277 0.000 1.103 25 F CA -0.389 57.806 58.000 0.325 0.000 0.979 25 F CB 1.678 40.873 39.000 0.326 0.000 1.137 25 F HN 0.785 nan 8.300 nan 0.000 0.463 26 D N 1.437 122.123 120.400 0.477 0.000 2.511 26 D HA 0.198 4.807 4.640 -0.050 0.000 0.276 26 D C 0.478 176.938 176.300 0.268 0.000 1.220 26 D CA -0.499 53.690 54.000 0.316 0.000 1.077 26 D CB 0.550 41.518 40.800 0.280 0.000 1.126 26 D HN 0.444 nan 8.370 nan 0.000 0.583 27 K N -1.040 119.467 120.400 0.178 0.000 2.362 27 K HA 0.003 4.293 4.320 -0.050 0.000 0.200 27 K C 0.747 177.420 176.600 0.122 0.000 1.046 27 K CA 0.581 56.943 56.287 0.125 0.000 0.952 27 K CB -0.155 32.390 32.500 0.075 0.000 0.753 27 K HN 0.305 nan 8.250 nan 0.000 0.466 28 N N -0.158 118.634 118.700 0.152 0.000 2.280 28 N HA 0.021 4.731 4.740 -0.050 0.000 0.192 28 N C 0.876 176.475 175.510 0.148 0.000 1.109 28 N CA 0.800 53.927 53.050 0.128 0.000 0.855 28 N CB 1.337 39.898 38.487 0.122 0.000 0.974 28 N HN 0.349 nan 8.380 nan 0.000 0.482 29 G N 0.717 109.644 108.800 0.213 0.000 2.176 29 G HA2 -0.217 3.712 3.960 -0.050 0.000 0.253 29 G HA3 -0.217 3.712 3.960 -0.050 0.000 0.253 29 G C -0.323 174.809 174.900 0.388 0.000 0.979 29 G CA -0.166 45.087 45.100 0.255 0.000 0.641 29 G HN 0.249 nan 8.290 nan 0.000 0.530 30 D N -0.365 120.214 120.400 0.299 0.000 2.362 30 D HA 0.493 5.103 4.640 -0.050 0.000 0.242 30 D C -0.143 176.196 176.300 0.065 0.000 1.132 30 D CA 0.138 54.213 54.000 0.125 0.000 0.907 30 D CB 0.972 41.764 40.800 -0.013 0.000 1.195 30 D HN 0.064 nan 8.370 nan 0.000 0.429 31 F N 2.230 121.889 119.950 -0.485 0.000 2.443 31 F HA 0.375 4.871 4.527 -0.052 0.000 0.335 31 F C -1.218 174.119 175.800 -0.772 0.000 1.104 31 F CA -0.641 56.892 58.000 -0.779 0.000 1.013 31 F CB 0.636 39.103 39.000 -0.889 0.000 1.136 31 F HN 0.157 nan 8.300 nan 0.000 0.470 32 Y N 5.868 125.529 120.300 -1.065 0.000 2.545 32 Y HA 0.705 5.225 4.550 -0.050 0.000 0.348 32 Y C -0.259 175.066 175.900 -0.958 0.000 1.002 32 Y CA -1.360 56.276 58.100 -0.774 0.000 1.039 32 Y CB 1.729 39.945 38.460 -0.406 0.000 1.271 32 Y HN 0.591 nan 8.280 nan 0.000 0.467 33 I N -0.685 119.639 120.570 -0.409 0.000 3.195 33 I HA 0.922 5.062 4.170 -0.050 0.000 0.313 33 I C -1.320 174.714 176.117 -0.137 0.000 1.237 33 I CA -1.567 59.555 61.300 -0.296 0.000 0.963 33 I CB 2.348 40.205 38.000 -0.238 0.000 1.278 33 I HN 0.390 nan 8.210 nan 0.000 0.460 34 V N -0.106 119.759 119.914 -0.081 0.000 2.864 34 V HA 0.950 5.040 4.120 -0.050 0.000 0.314 34 V C -0.061 176.020 176.094 -0.023 0.000 1.073 34 V CA -0.470 61.797 62.300 -0.056 0.000 0.956 34 V CB 1.457 33.246 31.823 -0.057 0.000 1.023 34 V HN 1.112 nan 8.190 nan 0.000 0.435 35 A N 4.059 126.859 122.820 -0.034 0.000 2.938 35 A HA 0.701 4.991 4.320 -0.050 0.000 0.344 35 A C -1.351 176.209 177.584 -0.040 0.000 1.142 35 A CA -1.378 50.645 52.037 -0.024 0.000 0.841 35 A CB 0.483 19.465 19.000 -0.030 0.000 1.083 35 A HN 0.753 nan 8.150 nan 0.000 0.479 36 P HA -0.180 nan 4.420 nan 0.000 0.220 36 P C 0.584 177.847 177.300 -0.061 0.000 1.148 36 P CA 1.253 64.325 63.100 -0.047 0.000 0.803 36 P CB 0.339 32.029 31.700 -0.017 0.000 0.782 37 E N -0.375 119.790 120.200 -0.058 0.000 2.476 37 E HA 0.108 4.428 4.350 -0.050 0.000 0.191 37 E C 0.146 176.716 176.600 -0.051 0.000 1.064 37 E CA -0.262 56.102 56.400 -0.059 0.000 0.866 37 E CB 0.186 29.844 29.700 -0.069 0.000 0.952 37 E HN 0.087 nan 8.360 nan 0.000 0.492 38 V N 2.303 122.186 119.914 -0.051 0.000 2.572 38 V HA 0.012 4.102 4.120 -0.050 0.000 0.291 38 V C 0.331 176.396 176.094 -0.049 0.000 1.039 38 V CA 0.635 62.908 62.300 -0.045 0.000 1.055 38 V CB 0.728 32.524 31.823 -0.045 0.000 0.969 38 V HN 0.142 nan 8.190 nan 0.000 0.482 39 E N 2.918 123.094 120.200 -0.040 0.000 2.369 39 E HA 0.704 5.023 4.350 -0.050 0.000 0.270 39 E C -1.661 174.919 176.600 -0.033 0.000 0.909 39 E CA -0.812 55.564 56.400 -0.040 0.000 0.775 39 E CB 2.818 32.498 29.700 -0.033 0.000 1.270 39 E HN 0.378 nan 8.360 nan 0.000 0.445 40 V N 2.293 122.186 119.914 -0.035 0.000 2.482 40 V HA 0.225 4.314 4.120 -0.050 0.000 0.295 40 V C -0.128 175.948 176.094 -0.030 0.000 1.026 40 V CA -0.657 61.624 62.300 -0.031 0.000 0.856 40 V CB 0.968 32.770 31.823 -0.035 0.000 1.001 40 V HN 0.874 nan 8.190 nan 0.000 0.424 41 N N 3.745 122.431 118.700 -0.023 0.000 2.754 41 N HA -0.228 4.482 4.740 -0.050 0.000 0.248 41 N C 1.098 176.597 175.510 -0.019 0.000 1.093 41 N CA 0.488 53.526 53.050 -0.021 0.000 0.699 41 N CB -0.718 37.754 38.487 -0.025 0.000 1.016 41 N HN 1.418 nan 8.380 nan 0.000 0.552 42 G N -0.650 108.140 108.800 -0.016 0.000 2.184 42 G HA2 -0.361 3.568 3.960 -0.050 0.000 0.264 42 G HA3 -0.361 3.568 3.960 -0.050 0.000 0.264 42 G C -0.026 174.865 174.900 -0.016 0.000 0.975 42 G CA 1.069 46.163 45.100 -0.011 0.000 0.642 42 G HN 0.482 nan 8.290 nan 0.000 0.536 43 K N 0.498 120.880 120.400 -0.029 0.000 2.208 43 K HA 0.520 4.810 4.320 -0.050 0.000 0.247 43 K C -2.715 173.853 176.600 -0.053 0.000 0.953 43 K CA -2.343 53.921 56.287 -0.039 0.000 0.837 43 K CB 1.816 34.286 32.500 -0.049 0.000 1.131 43 K HN -0.098 nan 8.250 nan 0.000 0.431 44 P HA -0.068 nan 4.420 nan 0.000 0.264 44 P C -0.918 176.337 177.300 -0.075 0.000 1.183 44 P CA 0.335 63.381 63.100 -0.090 0.000 0.763 44 P CB 0.527 32.151 31.700 -0.126 0.000 0.807 45 A N 3.297 126.071 122.820 -0.076 0.000 2.958 45 A HA 0.487 4.777 4.320 -0.050 0.000 0.214 45 A C 0.696 178.233 177.584 -0.079 0.000 0.902 45 A CA -0.149 51.845 52.037 -0.071 0.000 1.136 45 A CB -0.387 18.579 19.000 -0.056 0.000 1.250 45 A HN 0.571 nan 8.150 nan 0.000 0.497 46 G N 0.140 108.884 108.800 -0.094 0.000 2.559 46 G HA2 0.416 4.346 3.960 -0.050 0.000 0.235 46 G HA3 0.416 4.346 3.960 -0.050 0.000 0.235 46 G C -0.146 174.691 174.900 -0.106 0.000 1.266 46 G CA 0.201 45.244 45.100 -0.096 0.000 0.847 46 G HN 0.573 nan 8.290 nan 0.000 0.583 47 E N -0.315 119.831 120.200 -0.091 0.000 2.336 47 E HA 0.510 4.829 4.350 -0.050 0.000 0.267 47 E C -0.770 175.776 176.600 -0.091 0.000 0.906 47 E CA -0.735 55.610 56.400 -0.091 0.000 0.781 47 E CB 2.567 32.228 29.700 -0.065 0.000 1.261 47 E HN 0.338 nan 8.360 nan 0.000 0.436 48 I N 2.566 123.081 120.570 -0.092 0.000 2.389 48 I HA 0.297 4.436 4.170 -0.050 0.000 0.288 48 I C -1.156 174.940 176.117 -0.034 0.000 0.999 48 I CA -0.640 60.613 61.300 -0.078 0.000 1.129 48 I CB 0.765 38.700 38.000 -0.107 0.000 1.288 48 I HN 0.169 nan 8.210 nan 0.000 0.444 49 L N 6.155 127.362 121.223 -0.026 0.000 2.333 49 L HA 0.600 4.910 4.340 -0.050 0.000 0.269 49 L C -0.093 176.760 176.870 -0.029 0.000 1.010 49 L CA -0.539 54.287 54.840 -0.023 0.000 0.818 49 L CB 1.594 43.620 42.059 -0.055 0.000 1.306 49 L HN 0.487 nan 8.230 nan 0.000 0.430 50 R N 2.046 122.498 120.500 -0.079 0.000 2.393 50 R HA 0.674 4.984 4.340 -0.050 0.000 0.310 50 R C -1.376 174.792 176.300 -0.219 0.000 0.968 50 R CA -0.612 55.305 56.100 -0.305 0.000 0.867 50 R CB 0.962 31.090 30.300 -0.287 0.000 1.124 50 R HN 0.488 nan 8.270 nan 0.000 0.450 51 I N 3.522 123.949 120.570 -0.238 0.000 2.362 51 I HA 0.146 4.285 4.170 -0.050 0.000 0.289 51 I C -0.462 175.643 176.117 -0.020 0.000 0.994 51 I CA -0.904 60.367 61.300 -0.049 0.000 1.158 51 I CB 1.310 39.385 38.000 0.125 0.000 1.315 51 I HN 0.656 nan 8.210 nan 0.000 0.451 52 D N 6.372 126.764 120.400 -0.013 0.000 2.344 52 D HA 0.173 4.783 4.640 -0.050 0.000 0.253 52 D C 1.247 177.570 176.300 0.039 0.000 1.255 52 D CA -0.124 53.877 54.000 0.001 0.000 0.894 52 D CB 0.746 41.545 40.800 -0.002 0.000 1.067 52 D HN 0.441 nan 8.370 nan 0.000 0.492 53 L N 3.212 124.470 121.223 0.058 0.000 2.450 53 L HA -0.170 4.139 4.340 -0.050 0.000 0.225 53 L C 1.098 178.011 176.870 0.072 0.000 1.145 53 L CA 0.951 55.841 54.840 0.083 0.000 0.801 53 L CB -0.754 41.367 42.059 0.103 0.000 0.924 53 L HN 0.459 nan 8.230 nan 0.000 0.447 54 K N -0.758 119.672 120.400 0.050 0.000 2.206 54 K HA 0.389 4.679 4.320 -0.050 0.000 0.264 54 K C 0.749 177.366 176.600 0.028 0.000 0.967 54 K CA 0.396 56.706 56.287 0.039 0.000 0.844 54 K CB 1.767 34.287 32.500 0.033 0.000 1.099 54 K HN 0.081 nan 8.250 nan 0.000 0.441 55 T N -0.617 113.951 114.554 0.022 0.000 10.716 55 T HA -0.259 4.061 4.350 -0.050 0.000 0.368 55 T C 1.268 175.974 174.700 0.010 0.000 1.780 55 T CA 1.807 63.914 62.100 0.013 0.000 2.855 55 T CB -2.275 66.600 68.868 0.010 0.000 2.435 55 T HN 2.003 nan 8.240 nan 0.000 0.858 56 G N 2.056 110.868 108.800 0.019 0.000 2.143 56 G HA2 -0.253 3.677 3.960 -0.050 0.000 0.249 56 G HA3 -0.253 3.677 3.960 -0.050 0.000 0.249 56 G C -0.146 174.760 174.900 0.009 0.000 0.981 56 G CA 0.735 45.846 45.100 0.019 0.000 0.665 56 G HN 1.040 nan 8.290 nan 0.000 0.528 57 K N 0.772 121.175 120.400 0.005 0.000 2.451 57 K HA 0.271 4.561 4.320 -0.050 0.000 0.280 57 K C 0.540 177.135 176.600 -0.009 0.000 1.020 57 K CA 0.498 56.783 56.287 -0.003 0.000 1.008 57 K CB 0.453 32.951 32.500 -0.003 0.000 0.917 57 K HN 0.339 nan 8.250 nan 0.000 0.478 58 K N 1.513 121.905 120.400 -0.014 0.000 2.156 58 K HA 0.301 4.591 4.320 -0.050 0.000 0.254 58 K C -0.408 176.178 176.600 -0.024 0.000 0.950 58 K CA -0.739 55.534 56.287 -0.022 0.000 0.849 58 K CB 1.729 34.217 32.500 -0.020 0.000 1.100 58 K HN 0.622 nan 8.250 nan 0.000 0.434 59 T N -2.215 112.320 114.554 -0.031 0.000 2.991 59 T HA 0.270 4.590 4.350 -0.050 0.000 0.303 59 T C -0.449 174.240 174.700 -0.019 0.000 1.015 59 T CA -0.872 61.215 62.100 -0.021 0.000 1.007 59 T CB 1.044 69.902 68.868 -0.018 0.000 1.034 59 T HN 0.156 nan 8.240 nan 0.000 0.446 60 V N 5.419 125.324 119.914 -0.015 0.000 2.405 60 V HA 0.214 4.303 4.120 -0.050 0.000 0.264 60 V C 1.664 177.756 176.094 -0.004 0.000 1.048 60 V CA -0.401 61.889 62.300 -0.016 0.000 0.966 60 V CB -0.159 31.651 31.823 -0.023 0.000 1.015 60 V HN 0.962 nan 8.190 nan 0.000 0.477 61 I N 1.699 122.275 120.570 0.009 0.000 3.228 61 I HA 0.282 4.422 4.170 -0.050 0.000 0.279 61 I C 0.757 176.878 176.117 0.006 0.000 1.221 61 I CA 0.550 61.864 61.300 0.024 0.000 1.458 61 I CB 0.370 38.411 38.000 0.069 0.000 1.105 61 I HN 0.590 nan 8.210 nan 0.000 0.445 62 C N 1.361 120.643 119.300 -0.029 0.000 2.811 62 C HA 0.475 4.905 4.460 -0.050 0.000 0.352 62 C C -0.671 174.248 174.990 -0.118 0.000 1.098 62 C CA -0.771 58.207 59.018 -0.067 0.000 1.295 62 C CB 1.490 29.167 27.740 -0.105 0.000 1.758 62 C HN 0.432 nan 8.230 nan 0.000 0.488 63 K N 5.889 126.216 120.400 -0.121 0.000 2.679 63 K HA 0.362 4.651 4.320 -0.050 0.000 0.188 63 K C -2.303 174.182 176.600 -0.191 0.000 1.055 63 K CA -1.063 55.145 56.287 -0.131 0.000 1.006 63 K CB 0.913 33.371 32.500 -0.069 0.000 1.317 63 K HN 0.655 nan 8.250 nan 0.000 0.584 64 P HA -0.052 nan 4.420 nan 0.000 0.264 64 P C -1.102 176.048 177.300 -0.250 0.000 1.193 64 P CA 0.254 62.943 63.100 -0.684 0.000 0.763 64 P CB 0.882 31.947 31.700 -1.059 0.000 0.810 65 E N 1.745 121.953 120.200 0.014 0.000 2.335 65 E HA 0.505 4.824 4.350 -0.050 0.000 0.280 65 E C -1.780 174.971 176.600 0.251 0.000 0.918 65 E CA -1.127 55.337 56.400 0.108 0.000 0.765 65 E CB 1.271 31.008 29.700 0.062 0.000 1.218 65 E HN 0.043 nan 8.360 nan 0.000 0.425 66 V N 3.766 123.803 119.914 0.205 0.000 2.376 66 V HA 0.382 4.472 4.120 -0.050 0.000 0.287 66 V C -0.221 175.994 176.094 0.200 0.000 1.015 66 V CA -1.026 61.387 62.300 0.187 0.000 0.834 66 V CB 0.948 32.863 31.823 0.153 0.000 1.001 66 V HN 0.853 nan 8.190 nan 0.000 0.428 67 N N 4.295 123.077 118.700 0.137 0.000 2.735 67 N HA -0.226 4.484 4.740 -0.050 0.000 0.248 67 N C 1.179 176.749 175.510 0.099 0.000 1.083 67 N CA 1.448 54.577 53.050 0.133 0.000 0.703 67 N CB -1.031 37.562 38.487 0.178 0.000 1.005 67 N HN 1.492 nan 8.380 nan 0.000 0.550 68 G N -1.893 106.920 108.800 0.022 0.000 2.217 68 G HA2 -0.359 3.570 3.960 -0.050 0.000 0.246 68 G HA3 -0.359 3.570 3.960 -0.050 0.000 0.246 68 G C -0.185 174.579 174.900 -0.227 0.000 0.990 68 G CA 0.298 45.322 45.100 -0.127 0.000 0.627 68 G HN 0.434 nan 8.290 nan 0.000 0.522 69 Y N 2.015 122.312 120.300 -0.004 0.000 2.452 69 Y HA 0.510 5.030 4.550 -0.050 0.000 0.348 69 Y C 1.393 177.274 175.900 -0.032 0.000 0.985 69 Y CA 0.038 58.127 58.100 -0.019 0.000 1.214 69 Y CB 1.147 39.597 38.460 -0.016 0.000 1.136 69 Y HN 0.315 nan 8.280 nan 0.000 0.523 70 G N 1.817 110.641 108.800 0.039 0.000 2.527 70 G HA2 0.415 4.345 3.960 -0.050 0.000 0.248 70 G HA3 0.415 4.345 3.960 -0.050 0.000 0.248 70 G C 0.347 175.226 174.900 -0.036 0.000 1.231 70 G CA -0.188 44.902 45.100 -0.017 0.000 0.838 70 G HN 0.823 nan 8.290 nan 0.000 0.570 71 G N -0.966 107.781 108.800 -0.090 0.000 2.502 71 G HA2 0.522 4.452 3.960 -0.050 0.000 0.305 71 G HA3 0.522 4.452 3.960 -0.050 0.000 0.305 71 G C -0.282 174.537 174.900 -0.134 0.000 1.190 71 G CA -0.788 44.241 45.100 -0.120 0.000 0.933 71 G HN 0.596 nan 8.290 nan 0.000 0.503 72 I N 2.046 122.535 120.570 -0.135 0.000 2.862 72 I HA 0.207 4.347 4.170 -0.050 0.000 0.285 72 I C -2.253 173.810 176.117 -0.090 0.000 1.339 72 I CA -1.632 59.595 61.300 -0.122 0.000 1.002 72 I CB 1.916 39.820 38.000 -0.161 0.000 1.618 72 I HN 0.225 nan 8.210 nan 0.000 0.593 73 P HA 0.064 nan 4.420 nan 0.000 0.267 73 P C 0.287 177.557 177.300 -0.050 0.000 1.209 73 P CA 0.289 63.332 63.100 -0.095 0.000 0.763 73 P CB 2.053 33.676 31.700 -0.129 0.000 0.816 74 A N 3.294 126.097 122.820 -0.028 0.000 2.242 74 A HA 0.547 4.837 4.320 -0.050 0.000 0.205 74 A C 0.869 178.467 177.584 0.023 0.000 1.353 74 A CA 0.599 52.645 52.037 0.015 0.000 1.005 74 A CB 0.233 19.258 19.000 0.042 0.000 1.127 74 A HN 0.605 nan 8.150 nan 0.000 0.498 75 G N -1.329 107.469 108.800 -0.003 0.000 2.696 75 G HA2 0.509 4.439 3.960 -0.050 0.000 0.295 75 G HA3 0.509 4.439 3.960 -0.050 0.000 0.295 75 G C -1.168 173.724 174.900 -0.013 0.000 1.398 75 G CA -0.250 44.854 45.100 0.006 0.000 0.920 75 G HN 0.400 nan 8.290 nan 0.000 0.492 76 C N 0.129 119.423 119.300 -0.009 0.000 2.994 76 C HA 0.901 5.330 4.460 -0.050 0.000 0.304 76 C C -0.895 174.124 174.990 0.049 0.000 1.273 76 C CA -0.954 58.061 59.018 -0.006 0.000 1.537 76 C CB 2.119 29.817 27.740 -0.071 0.000 2.001 76 C HN 0.723 nan 8.230 nan 0.000 0.471 77 Q N 0.351 120.229 119.800 0.130 0.000 2.340 77 Q HA 0.368 4.678 4.340 -0.050 0.000 0.276 77 Q C -1.168 175.067 176.000 0.392 0.000 1.048 77 Q CA -0.199 55.769 55.803 0.275 0.000 0.832 77 Q CB 2.198 31.074 28.738 0.231 0.000 1.373 77 Q HN 0.941 nan 8.270 nan 0.000 0.409 78 C N 1.635 121.181 119.300 0.410 0.000 2.401 78 C HA 0.410 4.840 4.460 -0.050 0.000 0.365 78 C C 0.386 175.630 174.990 0.423 0.000 1.250 78 C CA -0.059 59.170 59.018 0.352 0.000 2.131 78 C CB 0.570 28.456 27.740 0.243 0.000 2.445 78 C HN 0.795 nan 8.230 nan 0.000 0.550 79 D N 1.667 122.297 120.400 0.384 0.000 2.358 79 D HA 0.222 4.832 4.640 -0.050 0.000 0.244 79 D C 1.024 177.270 176.300 -0.089 0.000 1.163 79 D CA -0.090 54.022 54.000 0.187 0.000 0.945 79 D CB 0.671 41.719 40.800 0.412 0.000 1.152 79 D HN 0.679 nan 8.370 nan 0.000 0.451 80 R N 0.517 120.781 120.500 -0.394 0.000 2.087 80 R HA 0.002 4.312 4.340 -0.050 0.000 0.213 80 R C 0.715 176.867 176.300 -0.248 0.000 1.137 80 R CA 0.406 56.181 56.100 -0.541 0.000 1.022 80 R CB 0.047 29.590 30.300 -1.262 0.000 0.920 80 R HN 0.426 nan 8.270 nan 0.000 0.451 81 D N 0.494 120.796 120.400 -0.163 0.000 2.348 81 D HA 0.057 4.667 4.640 -0.050 0.000 0.216 81 D C -0.135 176.176 176.300 0.017 0.000 0.970 81 D CA 0.761 54.733 54.000 -0.047 0.000 0.889 81 D CB 0.579 41.373 40.800 -0.010 0.000 0.912 81 D HN 0.277 nan 8.370 nan 0.000 0.524 82 A N 0.296 123.138 122.820 0.038 0.000 2.515 82 A HA 0.443 4.732 4.320 -0.050 0.000 0.298 82 A C -0.792 176.834 177.584 0.070 0.000 1.059 82 A CA -0.762 51.313 52.037 0.064 0.000 0.698 82 A CB 1.179 20.234 19.000 0.091 0.000 1.289 82 A HN -0.109 nan 8.150 nan 0.000 0.404 83 N N 1.720 120.456 118.700 0.060 0.000 2.807 83 N HA 0.285 4.994 4.740 -0.050 0.000 0.259 83 N C -0.306 175.234 175.510 0.049 0.000 1.149 83 N CA 0.127 53.215 53.050 0.063 0.000 1.042 83 N CB -0.211 38.315 38.487 0.065 0.000 1.367 83 N HN 0.651 nan 8.380 nan 0.000 0.516 84 Q N 1.429 121.273 119.800 0.073 0.000 2.421 84 Q HA 0.462 4.772 4.340 -0.050 0.000 0.280 84 Q C -1.352 174.692 176.000 0.073 0.000 1.085 84 Q CA -0.997 54.823 55.803 0.028 0.000 0.807 84 Q CB 1.423 30.174 28.738 0.021 0.000 1.405 84 Q HN 0.163 nan 8.270 nan 0.000 0.419 85 L N 1.756 122.951 121.223 -0.047 0.000 2.309 85 L HA 0.526 4.836 4.340 -0.050 0.000 0.282 85 L C -0.951 175.901 176.870 -0.030 0.000 1.036 85 L CA -0.786 54.054 54.840 0.000 0.000 0.806 85 L CB 0.807 42.759 42.059 -0.179 0.000 1.220 85 L HN 0.585 nan 8.230 nan 0.000 0.429 86 F N 2.419 122.398 119.950 0.047 0.000 2.405 86 F HA 0.423 4.922 4.527 -0.046 0.000 0.355 86 F C 0.092 175.850 175.800 -0.071 0.000 1.121 86 F CA -0.484 57.513 58.000 -0.005 0.000 1.112 86 F CB 1.642 40.640 39.000 -0.003 0.000 1.126 86 F HN 0.003 nan 8.300 nan 0.000 0.481 87 V N 3.730 123.629 119.914 -0.025 0.000 2.444 87 V HA 0.648 4.738 4.120 -0.050 0.000 0.294 87 V C -0.069 175.981 176.094 -0.073 0.000 1.022 87 V CA -1.160 61.105 62.300 -0.060 0.000 0.850 87 V CB 1.459 33.213 31.823 -0.116 0.000 0.992 87 V HN 0.845 nan 8.190 nan 0.000 0.426 88 A N 3.499 126.285 122.820 -0.057 0.000 2.362 88 A HA 0.529 4.819 4.320 -0.050 0.000 0.276 88 A C -0.195 177.348 177.584 -0.067 0.000 1.153 88 A CA -0.122 51.876 52.037 -0.066 0.000 0.813 88 A CB 0.184 19.157 19.000 -0.045 0.000 1.081 88 A HN 0.809 nan 8.150 nan 0.000 0.507 89 D N 3.217 123.569 120.400 -0.079 0.000 2.492 89 D HA 0.279 4.889 4.640 -0.050 0.000 0.248 89 D C 0.807 177.079 176.300 -0.046 0.000 1.101 89 D CA -0.523 53.431 54.000 -0.076 0.000 0.840 89 D CB 1.109 41.846 40.800 -0.106 0.000 1.209 89 D HN 0.384 nan 8.370 nan 0.000 0.524 90 M N 2.522 122.113 119.600 -0.016 0.000 2.446 90 M HA -0.076 4.373 4.480 -0.050 0.000 0.263 90 M C 1.373 177.716 176.300 0.072 0.000 1.066 90 M CA 1.068 56.405 55.300 0.061 0.000 1.087 90 M CB -0.230 32.451 32.600 0.135 0.000 1.406 90 M HN 0.313 nan 8.290 nan 0.000 0.459 91 R N -0.665 119.814 120.500 -0.034 0.000 2.257 91 R HA 0.295 4.604 4.340 -0.050 0.000 0.195 91 R C 1.841 178.118 176.300 -0.038 0.000 0.921 91 R CA 0.524 56.601 56.100 -0.039 0.000 1.069 91 R CB 0.005 30.242 30.300 -0.105 0.000 1.115 91 R HN 0.363 nan 8.270 nan 0.000 0.571 92 L N -0.517 120.674 121.223 -0.054 0.000 2.616 92 L HA 0.282 4.592 4.340 -0.050 0.000 0.229 92 L C 1.208 178.033 176.870 -0.076 0.000 1.110 92 L CA 0.436 55.245 54.840 -0.053 0.000 0.884 92 L CB 0.188 42.224 42.059 -0.039 0.000 1.115 92 L HN 0.324 nan 8.230 nan 0.000 0.481 93 G N 1.217 109.963 108.800 -0.090 0.000 2.833 93 G HA2 -0.288 3.642 3.960 -0.050 0.000 0.260 93 G HA3 -0.288 3.642 3.960 -0.050 0.000 0.260 93 G C -0.771 174.034 174.900 -0.158 0.000 1.412 93 G CA -0.005 45.012 45.100 -0.139 0.000 0.986 93 G HN 0.017 nan 8.290 nan 0.000 0.556 94 L N 1.343 122.448 121.223 -0.197 0.000 2.333 94 L HA 0.855 5.164 4.340 -0.050 0.000 0.280 94 L C -0.266 176.492 176.870 -0.186 0.000 1.004 94 L CA -0.699 54.018 54.840 -0.205 0.000 0.820 94 L CB 1.367 43.244 42.059 -0.303 0.000 1.247 94 L HN 0.628 nan 8.230 nan 0.000 0.416 95 L N 5.078 126.207 121.223 -0.158 0.000 2.319 95 L HA 0.732 5.042 4.340 -0.050 0.000 0.267 95 L C -0.948 175.764 176.870 -0.262 0.000 1.011 95 L CA -1.197 53.565 54.840 -0.129 0.000 0.818 95 L CB 2.187 44.205 42.059 -0.069 0.000 1.316 95 L HN 0.238 nan 8.230 nan 0.000 0.432 96 V N 2.428 122.176 119.914 -0.277 0.000 2.407 96 V HA 0.401 4.491 4.120 -0.050 0.000 0.291 96 V C -0.240 175.735 176.094 -0.199 0.000 1.018 96 V CA -0.562 61.448 62.300 -0.484 0.000 0.842 96 V CB 1.991 33.445 31.823 -0.614 0.000 0.996 96 V HN 0.420 nan 8.190 nan 0.000 0.426 97 V N 4.923 124.729 119.914 -0.180 0.000 2.459 97 V HA 0.490 4.580 4.120 -0.050 0.000 0.295 97 V C -0.163 175.876 176.094 -0.092 0.000 1.029 97 V CA -0.776 61.478 62.300 -0.077 0.000 0.874 97 V CB 1.824 33.582 31.823 -0.108 0.000 0.985 97 V HN 0.765 nan 8.190 nan 0.000 0.438 98 Q N 1.590 121.366 119.800 -0.039 0.000 2.221 98 Q HA 0.289 4.598 4.340 -0.050 0.000 0.242 98 Q C 1.435 177.419 176.000 -0.027 0.000 0.940 98 Q CA 0.103 55.887 55.803 -0.032 0.000 0.896 98 Q CB 1.278 30.012 28.738 -0.008 0.000 1.226 98 Q HN 0.973 nan 8.270 nan 0.000 0.463 99 T N -2.429 112.120 114.554 -0.007 0.000 2.929 99 T HA -0.161 4.159 4.350 -0.050 0.000 0.271 99 T C 0.811 175.548 174.700 0.061 0.000 1.085 99 T CA 1.427 63.553 62.100 0.043 0.000 1.125 99 T CB -0.103 68.821 68.868 0.092 0.000 0.874 99 T HN 0.605 nan 8.240 nan 0.000 0.494 100 D N 0.991 121.414 120.400 0.039 0.000 2.349 100 D HA 0.215 4.825 4.640 -0.050 0.000 0.224 100 D C 1.687 178.011 176.300 0.039 0.000 1.029 100 D CA 0.640 54.663 54.000 0.038 0.000 0.879 100 D CB -0.755 40.061 40.800 0.028 0.000 0.906 100 D HN 0.604 nan 8.370 nan 0.000 0.528 101 G N -0.110 108.714 108.800 0.040 0.000 2.213 101 G HA2 -0.266 3.664 3.960 -0.050 0.000 0.236 101 G HA3 -0.266 3.664 3.960 -0.050 0.000 0.236 101 G C 0.537 175.493 174.900 0.092 0.000 0.991 101 G CA 0.399 45.528 45.100 0.050 0.000 0.629 101 G HN 0.794 nan 8.290 nan 0.000 0.517 102 T N -0.409 114.191 114.554 0.077 0.000 2.868 102 T HA 0.694 5.013 4.350 -0.050 0.000 0.292 102 T C -0.060 174.732 174.700 0.153 0.000 1.028 102 T CA 0.368 62.522 62.100 0.090 0.000 1.059 102 T CB 1.748 70.618 68.868 0.003 0.000 0.991 102 T HN 1.661 nan 8.240 nan 0.000 0.531 103 F N -1.762 118.144 119.950 -0.073 0.000 2.711 103 F HA 0.868 5.365 4.527 -0.051 0.000 0.313 103 F C -1.356 174.386 175.800 -0.097 0.000 1.141 103 F CA -1.235 56.704 58.000 -0.101 0.000 0.941 103 F CB 1.434 40.370 39.000 -0.107 0.000 1.349 103 F HN 0.483 nan 8.300 nan 0.000 0.464 104 E N 0.876 120.980 120.200 -0.159 0.000 2.340 104 E HA 0.200 4.520 4.350 -0.050 0.000 0.273 104 E C -1.710 174.857 176.600 -0.055 0.000 0.891 104 E CA -0.717 55.532 56.400 -0.251 0.000 0.757 104 E CB 2.521 32.116 29.700 -0.174 0.000 1.231 104 E HN 0.828 nan 8.360 nan 0.000 0.439 105 E N 3.647 123.798 120.200 -0.081 0.000 2.194 105 E HA 0.118 4.438 4.350 -0.050 0.000 0.284 105 E C 0.561 177.105 176.600 -0.094 0.000 1.035 105 E CA -0.417 55.967 56.400 -0.027 0.000 0.836 105 E CB 0.546 30.239 29.700 -0.012 0.000 1.070 105 E HN 0.334 nan 8.360 nan 0.000 0.401 106 I N 2.875 123.357 120.570 -0.147 0.000 2.406 106 I HA 0.044 4.184 4.170 -0.050 0.000 0.249 106 I C 0.866 176.892 176.117 -0.153 0.000 1.122 106 I CA 0.903 62.084 61.300 -0.198 0.000 1.431 106 I CB -0.826 36.926 38.000 -0.415 0.000 1.087 106 I HN 0.517 nan 8.210 nan 0.000 0.424 107 A N 0.081 122.807 122.820 -0.156 0.000 2.513 107 A HA 0.456 4.746 4.320 -0.050 0.000 0.296 107 A C 0.446 177.966 177.584 -0.107 0.000 1.052 107 A CA -0.579 51.390 52.037 -0.114 0.000 0.714 107 A CB 1.157 20.084 19.000 -0.122 0.000 1.279 107 A HN 0.069 nan 8.150 nan 0.000 0.397 108 K N 0.396 120.753 120.400 -0.071 0.000 2.352 108 K HA 0.168 4.457 4.320 -0.050 0.000 0.194 108 K C 0.053 176.622 176.600 -0.053 0.000 1.038 108 K CA 0.837 57.085 56.287 -0.065 0.000 1.023 108 K CB 0.333 32.802 32.500 -0.051 0.000 0.840 108 K HN 0.615 nan 8.250 nan 0.000 0.519 109 K N 1.101 121.477 120.400 -0.040 0.000 2.512 109 K HA 0.109 4.398 4.320 -0.050 0.000 0.263 109 K C -1.335 175.266 176.600 0.001 0.000 0.966 109 K CA -0.840 55.439 56.287 -0.013 0.000 0.851 109 K CB 1.887 34.385 32.500 -0.003 0.000 1.395 109 K HN -0.052 nan 8.250 nan 0.000 0.440 110 D N -0.671 119.756 120.400 0.044 0.000 2.511 110 D HA 0.025 4.634 4.640 -0.050 0.000 0.276 110 D C 0.968 177.309 176.300 0.068 0.000 1.220 110 D CA -0.477 53.575 54.000 0.086 0.000 1.077 110 D CB 0.325 41.251 40.800 0.211 0.000 1.126 110 D HN 0.385 nan 8.370 nan 0.000 0.583 111 S N -1.433 114.313 115.700 0.076 0.000 2.440 111 S HA -0.166 4.274 4.470 -0.050 0.000 0.238 111 S C 1.012 175.632 174.600 0.032 0.000 1.010 111 S CA 0.697 58.925 58.200 0.046 0.000 0.972 111 S CB -0.425 62.797 63.200 0.036 0.000 0.774 111 S HN 0.489 nan 8.310 nan 0.000 0.501 112 E N 0.595 120.817 120.200 0.037 0.000 2.476 112 E HA 0.265 4.585 4.350 -0.050 0.000 0.196 112 E C 1.299 177.911 176.600 0.020 0.000 1.029 112 E CA 0.427 56.840 56.400 0.023 0.000 0.896 112 E CB 0.132 29.844 29.700 0.019 0.000 1.012 112 E HN 0.672 nan 8.360 nan 0.000 0.475 113 G N 2.166 110.980 108.800 0.024 0.000 2.179 113 G HA2 -0.339 3.591 3.960 -0.050 0.000 0.260 113 G HA3 -0.339 3.591 3.960 -0.050 0.000 0.260 113 G C 0.393 175.303 174.900 0.017 0.000 0.977 113 G CA 0.184 45.293 45.100 0.016 0.000 0.641 113 G HN 0.218 nan 8.290 nan 0.000 0.533 114 R N 0.099 120.617 120.500 0.029 0.000 2.490 114 R HA 0.492 4.802 4.340 -0.050 0.000 0.280 114 R C 0.713 177.033 176.300 0.034 0.000 1.077 114 R CA -0.685 55.433 56.100 0.031 0.000 1.065 114 R CB 0.502 30.828 30.300 0.044 0.000 1.003 114 R HN 0.223 nan 8.270 nan 0.000 0.470 115 R N 1.455 121.965 120.500 0.017 0.000 2.640 115 R HA -0.045 4.264 4.340 -0.050 0.000 0.270 115 R C 0.323 176.640 176.300 0.027 0.000 1.024 115 R CA 0.022 56.125 56.100 0.005 0.000 1.085 115 R CB 0.198 30.489 30.300 -0.014 0.000 0.963 115 R HN 0.393 nan 8.270 nan 0.000 0.426 116 M N 1.812 121.406 119.600 -0.011 0.000 2.240 116 M HA 0.041 4.491 4.480 -0.050 0.000 0.333 116 M C -0.465 175.831 176.300 -0.008 0.000 1.110 116 M CA 0.918 56.191 55.300 -0.046 0.000 1.173 116 M CB 0.781 33.295 32.600 -0.144 0.000 1.458 116 M HN 0.445 nan 8.290 nan 0.000 0.458 117 Q N 1.619 121.437 119.800 0.030 0.000 2.257 117 Q HA 0.600 4.910 4.340 -0.050 0.000 0.262 117 Q C -0.109 175.898 176.000 0.013 0.000 0.997 117 Q CA -0.727 55.127 55.803 0.085 0.000 0.873 117 Q CB 1.405 30.280 28.738 0.228 0.000 1.312 117 Q HN 0.973 nan 8.270 nan 0.000 0.450 118 G N 0.410 109.239 108.800 0.048 0.000 2.398 118 G HA2 0.232 4.162 3.960 -0.050 0.000 0.246 118 G HA3 0.232 4.162 3.960 -0.050 0.000 0.246 118 G C -0.443 174.459 174.900 0.004 0.000 1.289 118 G CA -0.241 44.879 45.100 0.032 0.000 0.869 118 G HN 0.576 nan 8.290 nan 0.000 0.543 119 C N 1.571 120.850 119.300 -0.035 0.000 2.399 119 C HA 0.523 4.953 4.460 -0.050 0.000 0.348 119 C C 1.207 176.172 174.990 -0.042 0.000 1.183 119 C CA -0.511 58.478 59.018 -0.047 0.000 2.023 119 C CB 2.150 29.842 27.740 -0.079 0.000 2.361 119 C HN 0.944 nan 8.230 nan 0.000 0.521 120 D N -0.537 119.832 120.400 -0.051 0.000 2.766 120 D HA 0.103 4.713 4.640 -0.050 0.000 0.284 120 D C -0.283 176.015 176.300 -0.003 0.000 1.050 120 D CA 0.796 54.779 54.000 -0.027 0.000 0.945 120 D CB 0.584 41.345 40.800 -0.065 0.000 1.272 120 D HN 0.655 nan 8.370 nan 0.000 0.482 121 D N -0.969 119.424 120.400 -0.011 0.000 2.596 121 D HA 0.399 5.009 4.640 -0.050 0.000 0.262 121 D C -1.017 175.282 176.300 -0.003 0.000 1.210 121 D CA -0.343 53.662 54.000 0.008 0.000 0.873 121 D CB 2.228 43.046 40.800 0.030 0.000 1.408 121 D HN 0.277 nan 8.370 nan 0.000 0.441 122 C N -0.168 119.135 119.300 0.005 0.000 3.288 122 C HA 1.034 5.464 4.460 -0.050 0.000 0.318 122 C C -1.280 173.717 174.990 0.011 0.000 1.356 122 C CA -0.850 58.157 59.018 -0.018 0.000 1.359 122 C CB 0.797 28.478 27.740 -0.098 0.000 1.688 122 C HN 0.710 nan 8.230 nan 0.000 0.467 123 A N 0.962 123.794 122.820 0.019 0.000 2.437 123 A HA 0.761 5.051 4.320 -0.050 0.000 0.293 123 A C -1.350 176.315 177.584 0.134 0.000 1.038 123 A CA -0.159 51.943 52.037 0.109 0.000 0.708 123 A CB 0.611 19.692 19.000 0.135 0.000 1.251 123 A HN 0.790 nan 8.150 nan 0.000 0.409 124 F N 2.238 122.278 119.950 0.150 0.000 2.412 124 F HA 0.386 4.880 4.527 -0.054 0.000 0.348 124 F C 0.845 176.709 175.800 0.106 0.000 1.102 124 F CA -0.202 57.816 58.000 0.030 0.000 1.196 124 F CB 1.313 40.282 39.000 -0.051 0.000 1.144 124 F HN 0.746 nan 8.300 nan 0.000 0.541 125 D N 1.335 121.944 120.400 0.348 0.000 2.432 125 D HA 0.078 4.688 4.640 -0.050 0.000 0.258 125 D C 0.352 176.805 176.300 0.255 0.000 1.146 125 D CA -0.323 53.890 54.000 0.355 0.000 1.015 125 D CB 0.276 41.310 40.800 0.390 0.000 1.107 125 D HN 0.359 nan 8.370 nan 0.000 0.529 126 Y N -0.671 119.800 120.300 0.286 0.000 2.639 126 Y HA 0.028 4.555 4.550 -0.038 0.000 0.297 126 Y C 1.354 177.300 175.900 0.076 0.000 1.151 126 Y CA 0.440 58.585 58.100 0.075 0.000 1.335 126 Y CB -0.600 37.769 38.460 -0.150 0.000 0.994 126 Y HN 0.524 nan 8.280 nan 0.000 0.548 127 E N -1.101 119.215 120.200 0.193 0.000 2.479 127 E HA 0.182 4.502 4.350 -0.050 0.000 0.193 127 E C 1.584 178.151 176.600 -0.054 0.000 1.049 127 E CA 0.473 56.928 56.400 0.093 0.000 0.870 127 E CB 0.050 29.814 29.700 0.108 0.000 0.944 127 E HN 0.466 nan 8.360 nan 0.000 0.492 128 G N 1.870 110.466 108.800 -0.339 0.000 2.157 128 G HA2 -0.216 3.714 3.960 -0.050 0.000 0.248 128 G HA3 -0.216 3.714 3.960 -0.050 0.000 0.248 128 G C -0.015 174.737 174.900 -0.247 0.000 0.979 128 G CA -0.283 44.426 45.100 -0.651 0.000 0.650 128 G HN 0.161 nan 8.290 nan 0.000 0.529 129 N N -0.023 118.604 118.700 -0.122 0.000 2.518 129 N HA 0.512 5.222 4.740 -0.050 0.000 0.283 129 N C -0.508 174.873 175.510 -0.214 0.000 1.119 129 N CA -0.307 52.620 53.050 -0.205 0.000 0.983 129 N CB 1.910 40.212 38.487 -0.308 0.000 1.139 129 N HN 0.241 nan 8.380 nan 0.000 0.465 130 L N 2.998 123.982 121.223 -0.399 0.000 2.280 130 L HA 0.436 4.746 4.340 -0.050 0.000 0.287 130 L C -1.341 175.241 176.870 -0.480 0.000 1.023 130 L CA -0.612 53.919 54.840 -0.516 0.000 0.819 130 L CB 0.316 41.960 42.059 -0.692 0.000 1.212 130 L HN 0.427 nan 8.230 nan 0.000 0.420 131 W N 6.608 127.815 121.300 -0.154 0.000 2.338 131 W HA 0.639 5.302 4.660 0.006 0.000 0.307 131 W C -0.440 176.020 176.519 -0.097 0.000 1.167 131 W CA -0.241 57.043 57.345 -0.102 0.000 1.208 131 W CB 0.728 30.121 29.460 -0.112 0.000 1.228 131 W HN 0.278 nan 8.180 nan 0.000 0.499 132 I N 2.909 123.552 120.570 0.121 0.000 2.545 132 I HA 0.381 4.521 4.170 -0.050 0.000 0.292 132 I C 0.171 176.341 176.117 0.088 0.000 1.040 132 I CA -1.122 60.220 61.300 0.069 0.000 1.068 132 I CB 2.154 40.174 38.000 0.033 0.000 1.251 132 I HN 0.317 nan 8.210 nan 0.000 0.424 133 T N 1.824 116.389 114.554 0.018 0.000 2.875 133 T HA 0.774 5.094 4.350 -0.050 0.000 0.284 133 T C -0.184 174.507 174.700 -0.015 0.000 0.995 133 T CA -0.744 61.333 62.100 -0.038 0.000 1.060 133 T CB 1.744 70.544 68.868 -0.114 0.000 0.967 133 T HN 0.733 nan 8.240 nan 0.000 0.476 134 A N 4.366 127.184 122.820 -0.004 0.000 2.893 134 A HA 0.578 4.868 4.320 -0.050 0.000 0.333 134 A C -1.882 175.641 177.584 -0.102 0.000 1.152 134 A CA -1.454 50.599 52.037 0.026 0.000 0.782 134 A CB 0.895 20.078 19.000 0.304 0.000 1.108 134 A HN 0.678 nan 8.150 nan 0.000 0.469 135 P HA 0.091 nan 4.420 nan 0.000 0.236 135 P C 0.735 177.801 177.300 -0.390 0.000 1.177 135 P CA 0.898 63.641 63.100 -0.595 0.000 0.773 135 P CB 0.355 31.177 31.700 -1.464 0.000 0.878 136 A N 0.274 123.009 122.820 -0.142 0.000 2.257 136 A HA 0.605 4.894 4.320 -0.050 0.000 0.289 136 A C 1.000 178.714 177.584 0.217 0.000 1.095 136 A CA -0.073 51.989 52.037 0.041 0.000 0.836 136 A CB -0.119 18.961 19.000 0.133 0.000 1.111 136 A HN 0.179 nan 8.150 nan 0.000 0.497 137 G N -0.833 108.112 108.800 0.242 0.000 2.504 137 G HA2 0.443 4.372 3.960 -0.050 0.000 0.257 137 G HA3 0.443 4.372 3.960 -0.050 0.000 0.257 137 G C -0.175 174.769 174.900 0.073 0.000 1.451 137 G CA -0.564 44.618 45.100 0.136 0.000 1.059 137 G HN 0.812 nan 8.290 nan 0.000 0.550 138 E N -0.556 119.647 120.200 0.004 0.000 2.437 138 E HA 0.215 4.535 4.350 -0.050 0.000 0.263 138 E C 0.795 177.400 176.600 0.008 0.000 1.030 138 E CA -0.277 56.124 56.400 0.002 0.000 0.934 138 E CB 1.068 30.748 29.700 -0.033 0.000 0.943 138 E HN 0.388 nan 8.360 nan 0.000 0.444 139 V N -0.078 119.826 119.914 -0.017 0.000 3.376 139 V HA 0.324 4.414 4.120 -0.050 0.000 0.303 139 V C 0.535 176.569 176.094 -0.100 0.000 1.100 139 V CA -0.576 61.701 62.300 -0.038 0.000 1.126 139 V CB 0.479 32.263 31.823 -0.066 0.000 1.085 139 V HN 0.761 nan 8.190 nan 0.000 0.480 140 A N 2.916 125.645 122.820 -0.152 0.000 2.547 140 A HA 0.346 4.636 4.320 -0.050 0.000 0.233 140 A C -0.583 176.757 177.584 -0.407 0.000 1.067 140 A CA -0.133 51.676 52.037 -0.380 0.000 0.763 140 A CB -0.636 18.097 19.000 -0.444 0.000 1.007 140 A HN 0.960 nan 8.150 nan 0.000 0.506 141 P HA 0.109 nan 4.420 nan 0.000 0.249 141 P C 0.418 177.507 177.300 -0.352 0.000 1.241 141 P CA 0.834 63.419 63.100 -0.858 0.000 0.781 141 P CB -0.291 31.072 31.700 -0.563 0.000 1.088 142 A N 0.883 123.580 122.820 -0.204 0.000 2.498 142 A HA 0.065 4.355 4.320 -0.050 0.000 0.239 142 A C 0.158 177.730 177.584 -0.020 0.000 1.068 142 A CA -0.081 51.906 52.037 -0.084 0.000 0.766 142 A CB -0.494 18.467 19.000 -0.065 0.000 1.003 142 A HN 0.077 nan 8.150 nan 0.000 0.497 143 D N 0.199 120.610 120.400 0.019 0.000 2.488 143 D HA 0.092 4.702 4.640 -0.050 0.000 0.238 143 D C -0.199 176.171 176.300 0.116 0.000 1.138 143 D CA 0.564 54.610 54.000 0.076 0.000 0.873 143 D CB 0.115 40.946 40.800 0.052 0.000 1.183 143 D HN 0.399 nan 8.370 nan 0.000 0.458 144 Y N 3.402 123.717 120.300 0.024 0.000 2.526 144 Y HA 0.263 4.782 4.550 -0.051 0.000 0.330 144 Y C 0.163 176.097 175.900 0.057 0.000 1.156 144 Y CA -0.026 58.097 58.100 0.038 0.000 1.419 144 Y CB 0.095 38.586 38.460 0.051 0.000 1.250 144 Y HN 0.389 nan 8.280 nan 0.000 0.540 145 T N 5.231 119.553 114.554 -0.387 0.000 2.900 145 T HA 0.759 5.078 4.350 -0.050 0.000 0.303 145 T C -0.974 173.559 174.700 -0.278 0.000 1.142 145 T CA -1.287 60.639 62.100 -0.290 0.000 1.007 145 T CB 1.920 70.730 68.868 -0.097 0.000 1.156 145 T HN 0.686 nan 8.240 nan 0.000 0.490 146 R N 0.700 121.173 120.500 -0.044 0.000 2.744 146 R HA 0.570 4.880 4.340 -0.050 0.000 0.279 146 R C 0.168 176.463 176.300 -0.007 0.000 0.977 146 R CA -0.885 55.220 56.100 0.008 0.000 0.906 146 R CB 2.052 32.379 30.300 0.045 0.000 1.197 146 R HN 0.871 nan 8.270 nan 0.000 0.463 147 S N 1.809 117.249 115.700 -0.432 0.000 2.815 147 S HA 0.054 4.494 4.470 -0.050 0.000 0.254 147 S C 1.137 175.656 174.600 -0.135 0.000 1.197 147 S CA -0.278 57.434 58.200 -0.814 0.000 1.216 147 S CB 0.069 62.544 63.200 -1.209 0.000 0.871 147 S HN 0.505 nan 8.310 nan 0.000 0.473 148 M N 0.894 120.534 119.600 0.067 0.000 2.349 148 M HA 0.067 4.517 4.480 -0.050 0.000 0.266 148 M C 1.948 178.246 176.300 -0.003 0.000 1.076 148 M CA 1.396 56.719 55.300 0.039 0.000 1.126 148 M CB -0.797 31.759 32.600 -0.073 0.000 1.392 148 M HN 0.565 nan 8.290 nan 0.000 0.440 149 Q N -0.945 118.858 119.800 0.003 0.000 2.462 149 Q HA 0.074 4.384 4.340 -0.050 0.000 0.224 149 Q C 0.044 176.063 176.000 0.031 0.000 0.911 149 Q CA 0.304 56.121 55.803 0.024 0.000 0.925 149 Q CB 0.877 29.643 28.738 0.046 0.000 1.063 149 Q HN 0.249 nan 8.270 nan 0.000 0.572 150 E N 1.268 121.492 120.200 0.040 0.000 2.202 150 E HA 0.230 4.550 4.350 -0.050 0.000 0.272 150 E C -0.875 175.689 176.600 -0.060 0.000 0.951 150 E CA -0.341 56.111 56.400 0.088 0.000 0.813 150 E CB 1.355 31.245 29.700 0.316 0.000 1.151 150 E HN 0.018 nan 8.360 nan 0.000 0.398 151 K N 2.405 122.811 120.400 0.009 0.000 2.155 151 K HA 0.138 4.428 4.320 -0.050 0.000 0.240 151 K C 0.036 176.650 176.600 0.024 0.000 1.193 151 K CA -0.061 56.197 56.287 -0.048 0.000 1.104 151 K CB -0.449 32.029 32.500 -0.037 0.000 1.558 151 K HN 0.366 nan 8.250 nan 0.000 0.313 152 F N -2.046 117.900 119.950 -0.007 0.000 2.772 152 F HA 0.350 4.848 4.527 -0.049 0.000 0.316 152 F C 0.602 176.391 175.800 -0.018 0.000 1.114 152 F CA -1.208 56.779 58.000 -0.023 0.000 1.191 152 F CB -0.039 38.946 39.000 -0.025 0.000 1.065 152 F HN 0.059 nan 8.300 nan 0.000 0.534 153 G N 0.981 109.684 108.800 -0.162 0.000 2.432 153 G HA2 0.470 4.400 3.960 -0.050 0.000 0.257 153 G HA3 0.470 4.400 3.960 -0.050 0.000 0.257 153 G C -0.568 174.357 174.900 0.042 0.000 1.238 153 G CA -0.118 44.920 45.100 -0.103 0.000 0.838 153 G HN 0.306 nan 8.290 nan 0.000 0.547 154 S N 0.040 115.749 115.700 0.015 0.000 2.715 154 S HA 0.708 5.148 4.470 -0.050 0.000 0.307 154 S C -0.649 173.897 174.600 -0.090 0.000 1.119 154 S CA -0.652 57.518 58.200 -0.050 0.000 0.937 154 S CB 1.523 64.588 63.200 -0.225 0.000 1.150 154 S HN 0.432 nan 8.310 nan 0.000 0.521 155 I N 1.514 121.971 120.570 -0.188 0.000 2.545 155 I HA 0.484 4.624 4.170 -0.050 0.000 0.292 155 I C -1.368 174.595 176.117 -0.258 0.000 1.040 155 I CA -0.539 60.689 61.300 -0.121 0.000 1.068 155 I CB 1.188 39.155 38.000 -0.056 0.000 1.251 155 I HN 0.634 nan 8.210 nan 0.000 0.424 156 Y N 3.308 123.604 120.300 -0.007 0.000 2.602 156 Y HA 0.571 5.091 4.550 -0.050 0.000 0.342 156 Y C -0.019 175.822 175.900 -0.099 0.000 1.029 156 Y CA -0.686 57.392 58.100 -0.037 0.000 1.080 156 Y CB 2.088 40.524 38.460 -0.041 0.000 1.284 156 Y HN 0.575 nan 8.280 nan 0.000 0.485 157 C N 2.977 122.260 119.300 -0.029 0.000 2.383 157 C HA 0.530 4.960 4.460 -0.050 0.000 0.330 157 C C -1.291 173.567 174.990 -0.219 0.000 1.168 157 C CA -0.900 57.859 59.018 -0.431 0.000 1.374 157 C CB -1.412 25.790 27.740 -0.897 0.000 2.014 157 C HN 0.659 nan 8.230 nan 0.000 0.439 158 F N 6.771 126.513 119.950 -0.347 0.000 2.390 158 F HA 0.492 4.987 4.527 -0.052 0.000 0.361 158 F C 0.912 176.556 175.800 -0.260 0.000 1.124 158 F CA -0.108 57.755 58.000 -0.227 0.000 1.149 158 F CB 0.941 39.839 39.000 -0.170 0.000 1.160 158 F HN 0.734 nan 8.300 nan 0.000 0.501 159 T N 0.802 114.985 114.554 -0.618 0.000 2.816 159 T HA 0.187 4.507 4.350 -0.050 0.000 0.282 159 T C 1.480 175.840 174.700 -0.566 0.000 0.993 159 T CA 0.070 61.860 62.100 -0.517 0.000 0.994 159 T CB 1.128 69.789 68.868 -0.346 0.000 1.025 159 T HN 0.669 nan 8.240 nan 0.000 0.529 160 T N -1.199 113.158 114.554 -0.329 0.000 2.881 160 T HA -0.151 4.169 4.350 -0.050 0.000 0.270 160 T C 1.158 175.730 174.700 -0.213 0.000 1.068 160 T CA 1.321 63.283 62.100 -0.230 0.000 1.131 160 T CB -0.642 68.147 68.868 -0.131 0.000 0.871 160 T HN 0.837 nan 8.240 nan 0.000 0.479 161 D N 1.120 121.390 120.400 -0.216 0.000 2.325 161 D HA 0.222 4.832 4.640 -0.050 0.000 0.234 161 D C 1.422 177.614 176.300 -0.181 0.000 1.122 161 D CA 0.329 54.236 54.000 -0.154 0.000 0.850 161 D CB -0.762 39.974 40.800 -0.106 0.000 0.921 161 D HN 0.619 nan 8.370 nan 0.000 0.513 162 G N 0.569 109.165 108.800 -0.339 0.000 2.147 162 G HA2 -0.299 3.631 3.960 -0.050 0.000 0.244 162 G HA3 -0.299 3.631 3.960 -0.050 0.000 0.244 162 G C -0.092 174.699 174.900 -0.181 0.000 1.005 162 G CA -0.089 44.821 45.100 -0.316 0.000 0.713 162 G HN 0.478 nan 8.290 nan 0.000 0.515 163 Q N -0.927 118.721 119.800 -0.253 0.000 2.257 163 Q HA 0.637 4.946 4.340 -0.050 0.000 0.255 163 Q C 0.072 176.095 176.000 0.038 0.000 0.920 163 Q CA -0.750 55.013 55.803 -0.066 0.000 0.927 163 Q CB 1.424 30.115 28.738 -0.079 0.000 1.229 163 Q HN 0.250 nan 8.270 nan 0.000 0.433 164 M N 4.499 124.207 119.600 0.180 0.000 2.152 164 M HA 0.353 4.803 4.480 -0.050 0.000 0.354 164 M C -1.661 174.744 176.300 0.175 0.000 1.173 164 M CA 0.024 55.462 55.300 0.231 0.000 1.110 164 M CB 0.050 32.732 32.600 0.138 0.000 1.366 164 M HN 0.480 nan 8.290 nan 0.000 0.415 165 I N 3.374 124.027 120.570 0.139 0.000 2.321 165 I HA 0.287 4.427 4.170 -0.050 0.000 0.291 165 I C 0.076 176.262 176.117 0.114 0.000 0.998 165 I CA -0.680 60.678 61.300 0.097 0.000 1.227 165 I CB 1.525 39.519 38.000 -0.011 0.000 1.368 165 I HN 0.577 nan 8.210 nan 0.000 0.466 166 Q N 5.090 124.916 119.800 0.043 0.000 2.293 166 Q HA 0.144 4.454 4.340 -0.050 0.000 0.263 166 Q C 0.618 176.519 176.000 -0.165 0.000 1.002 166 Q CA -0.275 55.369 55.803 -0.265 0.000 0.910 166 Q CB 1.214 29.770 28.738 -0.302 0.000 1.185 166 Q HN 0.750 nan 8.270 nan 0.000 0.401 167 V N -0.003 119.808 119.914 -0.171 0.000 3.644 167 V HA 0.369 4.459 4.120 -0.050 0.000 0.267 167 V C 0.080 176.109 176.094 -0.108 0.000 1.277 167 V CA 0.283 62.528 62.300 -0.093 0.000 1.096 167 V CB 0.640 32.456 31.823 -0.013 0.000 0.828 167 V HN 0.677 nan 8.190 nan 0.000 0.446 168 D N -0.563 119.761 120.400 -0.127 0.000 2.694 168 D HA 0.599 5.209 4.640 -0.050 0.000 0.260 168 D C -0.617 175.636 176.300 -0.078 0.000 1.250 168 D CA 0.720 54.679 54.000 -0.068 0.000 0.763 168 D CB 2.314 43.139 40.800 0.043 0.000 1.311 168 D HN 0.471 nan 8.370 nan 0.000 0.420 169 T N -1.855 112.637 114.554 -0.104 0.000 2.681 169 T HA 0.702 5.021 4.350 -0.050 0.000 0.296 169 T C -0.022 174.549 174.700 -0.216 0.000 1.157 169 T CA 0.029 62.069 62.100 -0.100 0.000 1.025 169 T CB 0.980 69.793 68.868 -0.091 0.000 1.441 169 T HN 1.398 nan 8.240 nan 0.000 0.504 170 A N -0.292 122.445 122.820 -0.139 0.000 2.930 170 A HA -0.024 4.266 4.320 -0.050 0.000 0.273 170 A C -0.164 177.240 177.584 -0.301 0.000 1.435 170 A CA 0.276 52.202 52.037 -0.186 0.000 0.780 170 A CB -2.773 16.096 19.000 -0.218 0.000 1.034 170 A HN 0.797 nan 8.150 nan 0.000 0.562 171 F N -0.526 119.323 119.950 -0.169 0.000 2.397 171 F HA 0.523 5.014 4.527 -0.061 0.000 0.331 171 F C 1.023 176.726 175.800 -0.162 0.000 1.090 171 F CA -0.016 57.871 58.000 -0.188 0.000 1.065 171 F CB 1.343 40.224 39.000 -0.198 0.000 1.184 171 F HN 0.351 nan 8.300 nan 0.000 0.499 172 Q N 3.529 123.422 119.800 0.155 0.000 2.673 172 Q HA 0.238 4.548 4.340 -0.050 0.000 0.224 172 Q C -1.161 174.937 176.000 0.163 0.000 1.226 172 Q CA -0.487 55.360 55.803 0.073 0.000 1.019 172 Q CB -0.233 28.558 28.738 0.089 0.000 1.312 172 Q HN 0.657 nan 8.270 nan 0.000 0.566 173 F N 3.044 122.929 119.950 -0.108 0.000 2.535 173 F HA -0.163 4.333 4.527 -0.052 0.000 0.386 173 F C -2.336 173.412 175.800 -0.087 0.000 1.115 173 F CA -0.359 57.572 58.000 -0.114 0.000 1.261 173 F CB -0.204 38.728 39.000 -0.114 0.000 1.785 173 F HN 0.429 nan 8.300 nan 0.000 0.793 174 P HA 0.138 nan 4.420 nan 0.000 0.276 174 P C -0.142 177.043 177.300 -0.192 0.000 1.235 174 P CA 0.252 63.190 63.100 -0.271 0.000 0.772 174 P CB 1.931 33.355 31.700 -0.459 0.000 0.871 175 D N 2.227 122.597 120.400 -0.050 0.000 3.041 175 D HA 0.156 4.766 4.640 -0.050 0.000 0.201 175 D C 0.770 177.073 176.300 0.005 0.000 1.432 175 D CA 0.187 54.211 54.000 0.039 0.000 1.469 175 D CB 0.004 40.922 40.800 0.196 0.000 1.051 175 D HN 0.368 nan 8.370 nan 0.000 0.203 176 G N 0.831 109.647 108.800 0.027 0.000 2.594 176 G HA2 0.432 4.362 3.960 -0.050 0.000 0.243 176 G HA3 0.432 4.362 3.960 -0.050 0.000 0.243 176 G C -0.273 174.602 174.900 -0.041 0.000 1.229 176 G CA 0.008 45.114 45.100 0.011 0.000 0.843 176 G HN 0.422 nan 8.290 nan 0.000 0.578 177 I N -0.160 120.387 120.570 -0.039 0.000 2.842 177 I HA 0.668 4.807 4.170 -0.050 0.000 0.297 177 I C -0.695 175.385 176.117 -0.062 0.000 1.380 177 I CA -0.744 60.515 61.300 -0.067 0.000 1.018 177 I CB 2.023 40.002 38.000 -0.034 0.000 1.311 177 I HN 0.882 nan 8.210 nan 0.000 0.439 178 A N 5.477 128.228 122.820 -0.115 0.000 2.606 178 A HA 0.809 5.099 4.320 -0.050 0.000 0.293 178 A C -2.046 175.498 177.584 -0.065 0.000 1.082 178 A CA -0.539 51.456 52.037 -0.070 0.000 0.685 178 A CB 1.911 20.762 19.000 -0.248 0.000 1.284 178 A HN 0.429 nan 8.150 nan 0.000 0.408 179 V N 1.389 121.319 119.914 0.028 0.000 2.540 179 V HA 0.594 4.684 4.120 -0.050 0.000 0.302 179 V C 0.208 176.138 176.094 -0.274 0.000 1.035 179 V CA -0.638 61.523 62.300 -0.233 0.000 0.873 179 V CB 1.636 33.242 31.823 -0.362 0.000 0.992 179 V HN 0.919 nan 8.190 nan 0.000 0.428 180 R N 3.613 123.786 120.500 -0.546 0.000 2.368 180 R HA 0.488 4.798 4.340 -0.050 0.000 0.302 180 R C -0.953 174.921 176.300 -0.709 0.000 1.002 180 R CA -0.497 55.128 56.100 -0.791 0.000 0.929 180 R CB 0.763 30.562 30.300 -0.836 0.000 1.073 180 R HN 0.827 nan 8.270 nan 0.000 0.464 181 H N 3.749 122.683 119.070 -0.227 0.000 2.621 181 H HA 0.289 4.828 4.556 -0.029 0.000 0.360 181 H C 0.250 175.730 175.328 0.254 0.000 1.163 181 H CA -0.849 55.234 56.048 0.058 0.000 1.194 181 H CB 1.704 31.415 29.762 -0.084 0.000 1.649 181 H HN 0.355 nan 8.280 nan 0.000 0.532 182 M N 1.338 121.121 119.600 0.305 0.000 2.198 182 M HA -0.010 4.440 4.480 -0.050 0.000 0.315 182 M C 1.375 177.739 176.300 0.106 0.000 1.134 182 M CA -0.156 55.155 55.300 0.018 0.000 1.171 182 M CB 0.223 32.731 32.600 -0.152 0.000 1.413 182 M HN 0.546 nan 8.290 nan 0.000 0.467 183 N N 1.574 120.303 118.700 0.049 0.000 2.364 183 N HA -0.154 4.556 4.740 -0.050 0.000 0.183 183 N C 0.751 176.303 175.510 0.071 0.000 1.022 183 N CA 1.140 54.230 53.050 0.067 0.000 0.883 183 N CB -0.269 38.241 38.487 0.039 0.000 0.965 183 N HN 0.580 nan 8.380 nan 0.000 0.438 184 D N -0.874 119.559 120.400 0.055 0.000 2.340 184 D HA 0.058 4.668 4.640 -0.050 0.000 0.220 184 D C 1.211 177.562 176.300 0.085 0.000 1.039 184 D CA 0.669 54.698 54.000 0.049 0.000 0.866 184 D CB -0.172 40.639 40.800 0.019 0.000 0.913 184 D HN 0.236 nan 8.370 nan 0.000 0.523 185 G N 0.852 109.750 108.800 0.163 0.000 2.176 185 G HA2 -0.307 3.623 3.960 -0.050 0.000 0.232 185 G HA3 -0.307 3.623 3.960 -0.050 0.000 0.232 185 G C 0.299 175.407 174.900 0.346 0.000 0.986 185 G CA 0.008 45.272 45.100 0.273 0.000 0.643 185 G HN 0.594 nan 8.290 nan 0.000 0.522 186 R N 1.448 122.096 120.500 0.247 0.000 2.347 186 R HA 0.451 4.761 4.340 -0.050 0.000 0.304 186 R C -2.432 174.056 176.300 0.312 0.000 1.072 186 R CA -1.397 54.844 56.100 0.234 0.000 0.980 186 R CB 0.539 30.906 30.300 0.111 0.000 0.986 186 R HN 0.087 nan 8.270 nan 0.000 0.448 187 P HA 0.036 nan 4.420 nan 0.000 0.271 187 P C -1.172 176.171 177.300 0.073 0.000 1.216 187 P CA 0.189 63.289 63.100 0.001 0.000 0.771 187 P CB 0.332 32.033 31.700 0.001 0.000 0.864 188 Y N 0.788 120.945 120.300 -0.238 0.000 2.563 188 Y HA 0.419 4.974 4.550 0.007 0.000 0.273 188 Y C -0.223 175.563 175.900 -0.190 0.000 1.034 188 Y CA -0.213 57.792 58.100 -0.158 0.000 1.217 188 Y CB 0.283 38.690 38.460 -0.088 0.000 1.380 188 Y HN 0.272 nan 8.280 nan 0.000 0.568 189 Q N 1.556 120.918 119.800 -0.729 0.000 2.315 189 Q HA 0.557 4.867 4.340 -0.050 0.000 0.273 189 Q C -2.403 173.256 176.000 -0.568 0.000 1.053 189 Q CA -1.105 54.318 55.803 -0.634 0.000 0.817 189 Q CB 2.730 30.988 28.738 -0.800 0.000 1.326 189 Q HN 0.383 nan 8.270 nan 0.000 0.423 190 L N 4.603 125.553 121.223 -0.454 0.000 2.322 190 L HA 0.581 4.891 4.340 -0.050 0.000 0.281 190 L C -1.553 175.145 176.870 -0.288 0.000 1.014 190 L CA -0.486 54.085 54.840 -0.449 0.000 0.815 190 L CB 1.470 43.180 42.059 -0.582 0.000 1.247 190 L HN 0.586 nan 8.230 nan 0.000 0.421 191 I N 6.029 126.409 120.570 -0.316 0.000 2.404 191 I HA 0.503 4.643 4.170 -0.050 0.000 0.293 191 I C -0.571 175.428 176.117 -0.196 0.000 0.992 191 I CA -0.656 60.437 61.300 -0.345 0.000 1.149 191 I CB 1.749 39.407 38.000 -0.569 0.000 1.315 191 I HN 0.271 nan 8.210 nan 0.000 0.446 192 V N 4.790 124.645 119.914 -0.097 0.000 2.577 192 V HA 0.657 4.747 4.120 -0.050 0.000 0.303 192 V C 0.243 176.311 176.094 -0.044 0.000 1.042 192 V CA -0.822 61.419 62.300 -0.098 0.000 0.872 192 V CB 1.869 33.596 31.823 -0.159 0.000 0.998 192 V HN 0.872 nan 8.190 nan 0.000 0.423 193 A N 3.349 126.132 122.820 -0.062 0.000 2.331 193 A HA 0.676 4.966 4.320 -0.050 0.000 0.283 193 A C -0.052 177.554 177.584 0.037 0.000 1.142 193 A CA -0.326 51.719 52.037 0.014 0.000 0.812 193 A CB 0.507 19.520 19.000 0.022 0.000 1.074 193 A HN 0.892 nan 8.150 nan 0.000 0.497 194 E N 2.510 122.808 120.200 0.163 0.000 2.183 194 E HA 0.281 4.601 4.350 -0.050 0.000 0.250 194 E C 0.406 177.118 176.600 0.187 0.000 0.901 194 E CA -0.352 56.178 56.400 0.218 0.000 0.741 194 E CB 0.601 30.590 29.700 0.482 0.000 1.182 194 E HN 0.733 nan 8.360 nan 0.000 0.425 195 T N 4.627 119.281 114.554 0.166 0.000 2.544 195 T HA -0.129 4.191 4.350 -0.050 0.000 0.264 195 T C -0.982 173.745 174.700 0.045 0.000 1.096 195 T CA 1.652 63.806 62.100 0.089 0.000 1.181 195 T CB -0.863 68.004 68.868 -0.001 0.000 0.864 195 T HN 0.539 nan 8.240 nan 0.000 0.415 196 P HA -0.079 nan 4.420 nan 0.000 0.220 196 P C 1.454 178.777 177.300 0.038 0.000 1.148 196 P CA 1.528 64.629 63.100 0.002 0.000 0.803 196 P CB -0.502 31.192 31.700 -0.010 0.000 0.782 197 T N -4.292 110.319 114.554 0.095 0.000 3.148 197 T HA 0.091 4.410 4.350 -0.050 0.000 0.253 197 T C 0.850 175.602 174.700 0.087 0.000 1.134 197 T CA -0.092 62.075 62.100 0.110 0.000 1.051 197 T CB -0.702 68.284 68.868 0.196 0.000 0.959 197 T HN -0.086 nan 8.240 nan 0.000 0.525 198 K N 0.628 121.071 120.400 0.072 0.000 3.071 198 K HA -0.125 4.165 4.320 -0.050 0.000 0.265 198 K C -0.555 176.079 176.600 0.056 0.000 1.060 198 K CA 0.851 57.179 56.287 0.069 0.000 0.767 198 K CB -1.876 30.658 32.500 0.057 0.000 1.241 198 K HN 0.624 nan 8.250 nan 0.000 0.486 199 K N 0.046 120.460 120.400 0.023 0.000 2.385 199 K HA 0.643 4.933 4.320 -0.050 0.000 0.248 199 K C 0.000 176.526 176.600 -0.123 0.000 0.955 199 K CA -0.906 55.289 56.287 -0.154 0.000 0.816 199 K CB 1.734 34.042 32.500 -0.320 0.000 1.250 199 K HN -0.047 nan 8.250 nan 0.000 0.434 200 L N 2.001 123.067 121.223 -0.261 0.000 2.349 200 L HA 0.462 4.771 4.340 -0.050 0.000 0.278 200 L C -1.279 175.494 176.870 -0.161 0.000 0.996 200 L CA -0.765 54.000 54.840 -0.125 0.000 0.825 200 L CB 0.910 42.898 42.059 -0.118 0.000 1.243 200 L HN 0.501 nan 8.230 nan 0.000 0.412 201 W N 1.888 123.146 121.300 -0.071 0.000 2.512 201 W HA 0.582 5.197 4.660 -0.075 0.000 0.335 201 W C 0.357 176.756 176.519 -0.200 0.000 1.088 201 W CA -0.271 57.020 57.345 -0.092 0.000 1.236 201 W CB 1.947 31.390 29.460 -0.029 0.000 1.307 201 W HN 0.446 nan 8.180 nan 0.000 0.567 202 S N 1.213 116.906 115.700 -0.011 0.000 2.568 202 S HA 0.800 5.239 4.470 -0.050 0.000 0.293 202 S C -1.566 172.899 174.600 -0.226 0.000 1.089 202 S CA -0.803 57.295 58.200 -0.170 0.000 0.945 202 S CB 1.594 64.646 63.200 -0.247 0.000 1.077 202 S HN 0.381 nan 8.310 nan 0.000 0.485 203 Y N -0.457 119.771 120.300 -0.119 0.000 2.553 203 Y HA 0.459 4.963 4.550 -0.076 0.000 0.347 203 Y C -0.566 175.238 175.900 -0.159 0.000 1.019 203 Y CA -1.021 57.023 58.100 -0.093 0.000 1.032 203 Y CB 1.487 39.877 38.460 -0.116 0.000 1.284 203 Y HN 0.603 nan 8.280 nan 0.000 0.466 204 D N 2.381 122.832 120.400 0.085 0.000 2.264 204 D HA 0.326 4.936 4.640 -0.050 0.000 0.250 204 D C -0.425 175.860 176.300 -0.025 0.000 1.113 204 D CA 0.086 54.096 54.000 0.016 0.000 0.871 204 D CB 1.508 42.345 40.800 0.061 0.000 1.167 204 D HN 0.396 nan 8.370 nan 0.000 0.447 205 I N 3.398 123.911 120.570 -0.095 0.000 2.301 205 I HA 0.036 4.176 4.170 -0.050 0.000 0.292 205 I C 1.487 177.611 176.117 0.011 0.000 1.046 205 I CA -0.386 60.845 61.300 -0.116 0.000 1.282 205 I CB 0.899 38.750 38.000 -0.248 0.000 1.409 205 I HN 0.000 nan 8.210 nan 0.000 0.484 206 K N 4.401 124.828 120.400 0.045 0.000 2.356 206 K HA 0.334 4.624 4.320 -0.050 0.000 0.195 206 K C 0.658 177.303 176.600 0.075 0.000 1.037 206 K CA 0.051 56.374 56.287 0.061 0.000 1.014 206 K CB 0.731 33.265 32.500 0.056 0.000 0.815 206 K HN 0.856 nan 8.250 nan 0.000 0.507 207 G N 0.832 109.696 108.800 0.106 0.000 2.320 207 G HA2 0.175 4.105 3.960 -0.050 0.000 0.296 207 G HA3 0.175 4.105 3.960 -0.050 0.000 0.296 207 G C -3.198 171.807 174.900 0.175 0.000 1.306 207 G CA -1.024 44.145 45.100 0.115 0.000 0.836 207 G HN -0.302 nan 8.290 nan 0.000 0.517 208 P HA 0.356 nan 4.420 nan 0.000 0.262 208 P C 0.688 177.998 177.300 0.016 0.000 1.199 208 P CA 1.827 64.962 63.100 0.058 0.000 0.763 208 P CB 1.104 32.788 31.700 -0.027 0.000 0.790 209 A N 2.752 125.533 122.820 -0.066 0.000 2.847 209 A HA -0.270 4.020 4.320 -0.050 0.000 0.263 209 A C -0.037 177.621 177.584 0.122 0.000 1.391 209 A CA 1.227 53.212 52.037 -0.087 0.000 0.866 209 A CB -2.469 16.439 19.000 -0.154 0.000 1.057 209 A HN 0.563 nan 8.150 nan 0.000 0.673 210 K N 0.305 120.850 120.400 0.241 0.000 2.521 210 K HA 0.681 4.971 4.320 -0.050 0.000 0.248 210 K C -0.206 176.469 176.600 0.124 0.000 0.978 210 K CA 0.124 56.496 56.287 0.141 0.000 0.947 210 K CB 1.223 33.778 32.500 0.092 0.000 1.165 210 K HN 0.690 nan 8.250 nan 0.000 0.445 211 I N -1.320 119.287 120.570 0.061 0.000 2.646 211 I HA 0.613 4.753 4.170 -0.050 0.000 0.299 211 I C -0.633 175.525 176.117 0.067 0.000 1.036 211 I CA -0.792 60.498 61.300 -0.016 0.000 1.074 211 I CB 2.128 39.968 38.000 -0.268 0.000 1.258 211 I HN 0.436 nan 8.210 nan 0.000 0.430 212 E N 2.093 122.377 120.200 0.139 0.000 2.460 212 E HA 0.333 4.653 4.350 -0.050 0.000 0.277 212 E C -0.989 175.720 176.600 0.183 0.000 1.010 212 E CA -1.164 55.330 56.400 0.157 0.000 0.838 212 E CB 1.001 30.756 29.700 0.091 0.000 1.448 212 E HN 0.712 nan 8.360 nan 0.000 0.462 213 N N 1.499 120.273 118.700 0.123 0.000 2.727 213 N HA -0.187 4.523 4.740 -0.050 0.000 0.251 213 N C -1.036 174.495 175.510 0.036 0.000 1.040 213 N CA 0.703 53.801 53.050 0.080 0.000 0.712 213 N CB -0.842 37.689 38.487 0.072 0.000 0.912 213 N HN 0.497 nan 8.380 nan 0.000 0.545 214 K N 1.153 121.551 120.400 -0.004 0.000 2.447 214 K HA 0.040 4.330 4.320 -0.050 0.000 0.281 214 K C -0.014 176.592 176.600 0.008 0.000 1.031 214 K CA 0.288 56.435 56.287 -0.233 0.000 1.019 214 K CB 0.386 32.751 32.500 -0.226 0.000 0.918 214 K HN 0.374 nan 8.250 nan 0.000 0.476 215 K N 3.103 123.536 120.400 0.055 0.000 2.508 215 K HA 0.211 4.501 4.320 -0.050 0.000 0.260 215 K C -1.407 175.184 176.600 -0.013 0.000 0.949 215 K CA -0.858 55.484 56.287 0.092 0.000 0.834 215 K CB 1.873 34.403 32.500 0.050 0.000 1.365 215 K HN 0.322 nan 8.250 nan 0.000 0.437 216 V N 4.685 124.421 119.914 -0.298 0.000 2.352 216 V HA 0.037 4.127 4.120 -0.050 0.000 0.253 216 V C 0.486 176.381 176.094 -0.332 0.000 1.083 216 V CA -0.072 61.822 62.300 -0.677 0.000 0.993 216 V CB 0.020 31.422 31.823 -0.700 0.000 1.111 216 V HN 0.862 nan 8.190 nan 0.000 0.490 217 W N 4.886 125.919 121.300 -0.446 0.000 2.494 217 W HA 0.349 4.965 4.660 -0.073 0.000 0.286 217 W C 1.091 177.398 176.519 -0.353 0.000 1.218 217 W CA 0.947 58.106 57.345 -0.310 0.000 1.313 217 W CB 0.328 29.642 29.460 -0.243 0.000 1.105 217 W HN 0.577 nan 8.180 nan 0.000 0.561 218 G N -0.915 107.676 108.800 -0.348 0.000 2.672 218 G HA2 0.415 4.345 3.960 -0.050 0.000 0.292 218 G HA3 0.415 4.345 3.960 -0.050 0.000 0.292 218 G C -2.073 172.490 174.900 -0.562 0.000 1.375 218 G CA -0.737 44.063 45.100 -0.500 0.000 0.890 218 G HN 0.036 nan 8.290 nan 0.000 0.476 219 H N 0.872 119.969 119.070 0.045 0.000 2.547 219 H HA 0.324 4.854 4.556 -0.043 0.000 0.342 219 H C -0.420 175.043 175.328 0.226 0.000 1.048 219 H CA -0.495 55.595 56.048 0.069 0.000 1.204 219 H CB 2.128 31.900 29.762 0.016 0.000 1.493 219 H HN 0.168 nan 8.280 nan 0.000 0.511 220 I N 5.260 125.988 120.570 0.262 0.000 2.352 220 I HA 0.161 4.301 4.170 -0.050 0.000 0.290 220 I C -1.999 174.233 176.117 0.192 0.000 1.036 220 I CA -2.350 59.113 61.300 0.272 0.000 1.336 220 I CB 0.704 38.834 38.000 0.216 0.000 1.407 220 I HN 0.240 nan 8.210 nan 0.000 0.497 221 P HA 0.331 nan 4.420 nan 0.000 0.269 221 P C 0.083 177.490 177.300 0.178 0.000 1.215 221 P CA 0.346 63.506 63.100 0.100 0.000 0.780 221 P CB 0.603 32.309 31.700 0.010 0.000 0.898 222 G N 0.732 109.615 108.800 0.138 0.000 2.663 222 G HA2 -0.003 3.927 3.960 -0.050 0.000 0.686 222 G HA3 -0.003 3.927 3.960 -0.050 0.000 0.686 222 G C 0.233 175.183 174.900 0.083 0.000 1.246 222 G CA -0.104 45.138 45.100 0.236 0.000 0.795 222 G HN 0.664 nan 8.290 nan 0.000 0.627 223 T N -2.048 112.559 114.554 0.088 0.000 3.084 223 T HA 0.338 4.658 4.350 -0.050 0.000 0.270 223 T C 0.980 175.656 174.700 -0.040 0.000 1.008 223 T CA 0.835 62.924 62.100 -0.017 0.000 0.900 223 T CB -0.231 68.647 68.868 0.017 0.000 1.084 223 T HN 1.459 nan 8.240 nan 0.000 0.538 224 H N 1.030 120.129 119.070 0.048 0.000 2.822 224 H HA 0.318 4.843 4.556 -0.051 0.000 0.373 224 H C -0.455 174.930 175.328 0.094 0.000 1.223 224 H CA -0.176 55.908 56.048 0.060 0.000 1.436 224 H CB 0.444 30.239 29.762 0.055 0.000 1.439 224 H HN 0.070 nan 8.280 nan 0.000 0.618 225 E N 0.647 120.943 120.200 0.160 0.000 2.324 225 E HA 0.353 4.672 4.350 -0.050 0.000 0.271 225 E C 0.919 177.710 176.600 0.318 0.000 1.028 225 E CA 0.760 57.249 56.400 0.149 0.000 0.890 225 E CB 1.032 30.845 29.700 0.188 0.000 1.004 225 E HN 0.910 nan 8.360 nan 0.000 0.431 226 G N 1.319 110.221 108.800 0.169 0.000 2.301 226 G HA2 0.329 4.259 3.960 -0.050 0.000 0.194 226 G HA3 0.329 4.259 3.960 -0.050 0.000 0.194 226 G C 0.060 175.028 174.900 0.113 0.000 1.266 226 G CA 0.039 45.315 45.100 0.293 0.000 1.210 226 G HN 1.019 nan 8.290 nan 0.000 0.524 227 G N -1.485 107.487 108.800 0.287 0.000 2.302 227 G HA2 0.586 4.516 3.960 -0.050 0.000 0.264 227 G HA3 0.586 4.516 3.960 -0.050 0.000 0.264 227 G C 0.169 175.216 174.900 0.245 0.000 1.335 227 G CA 1.049 46.274 45.100 0.208 0.000 0.982 227 G HN 2.443 nan 8.290 nan 0.000 0.473 228 A N 0.308 123.239 122.820 0.184 0.000 2.524 228 A HA 0.534 4.824 4.320 -0.050 0.000 0.250 228 A C 0.880 178.550 177.584 0.144 0.000 1.078 228 A CA 1.250 53.390 52.037 0.172 0.000 0.761 228 A CB 0.188 19.266 19.000 0.130 0.000 1.012 228 A HN 0.902 nan 8.150 nan 0.000 0.500 229 N N 1.992 120.788 118.700 0.160 0.000 2.137 229 N HA 0.284 4.994 4.740 -0.050 0.000 0.170 229 N C 0.869 176.449 175.510 0.118 0.000 1.308 229 N CA 0.702 53.832 53.050 0.133 0.000 1.065 229 N CB 0.011 38.593 38.487 0.157 0.000 1.282 229 N HN 0.693 nan 8.380 nan 0.000 0.393 230 G N 0.485 109.364 108.800 0.131 0.000 2.537 230 G HA2 0.553 4.483 3.960 -0.050 0.000 0.273 230 G HA3 0.553 4.483 3.960 -0.050 0.000 0.273 230 G C -0.109 174.853 174.900 0.103 0.000 1.189 230 G CA -0.153 45.017 45.100 0.118 0.000 0.881 230 G HN 0.599 nan 8.290 nan 0.000 0.535 231 M N -0.444 119.201 119.600 0.076 0.000 2.644 231 M HA 0.729 5.179 4.480 -0.050 0.000 0.273 231 M C -2.239 174.073 176.300 0.020 0.000 1.253 231 M CA -1.006 54.308 55.300 0.023 0.000 0.852 231 M CB 2.862 35.418 32.600 -0.073 0.000 1.708 231 M HN 0.351 nan 8.290 nan 0.000 0.471 232 D N 0.427 120.814 120.400 -0.021 0.000 2.663 232 D HA 0.517 5.127 4.640 -0.050 0.000 0.233 232 D C -1.976 174.319 176.300 -0.008 0.000 1.240 232 D CA -0.184 53.840 54.000 0.039 0.000 0.774 232 D CB 2.197 43.150 40.800 0.254 0.000 1.443 232 D HN 0.519 nan 8.370 nan 0.000 0.441 233 F N 1.398 121.435 119.950 0.145 0.000 2.379 233 F HA 0.240 4.724 4.527 -0.072 0.000 0.332 233 F C 1.143 176.971 175.800 0.046 0.000 1.096 233 F CA -0.465 57.604 58.000 0.116 0.000 1.105 233 F CB 0.886 39.926 39.000 0.067 0.000 1.189 233 F HN 0.142 nan 8.300 nan 0.000 0.515 234 D N 0.171 120.764 120.400 0.322 0.000 2.466 234 D HA 0.117 4.727 4.640 -0.050 0.000 0.262 234 D C 0.700 177.054 176.300 0.089 0.000 1.177 234 D CA -0.549 53.498 54.000 0.079 0.000 1.035 234 D CB 0.158 41.257 40.800 0.500 0.000 1.105 234 D HN 0.722 nan 8.370 nan 0.000 0.551 235 E N -1.011 119.196 120.200 0.011 0.000 2.401 235 E HA -0.188 4.132 4.350 -0.050 0.000 0.199 235 E C -0.030 176.619 176.600 0.082 0.000 1.023 235 E CA 0.861 57.281 56.400 0.033 0.000 0.859 235 E CB -0.256 29.447 29.700 0.003 0.000 0.780 235 E HN 0.287 nan 8.360 nan 0.000 0.523 236 D N 0.638 121.121 120.400 0.138 0.000 2.368 236 D HA 0.063 4.673 4.640 -0.050 0.000 0.218 236 D C -0.280 176.119 176.300 0.165 0.000 1.112 236 D CA -0.046 54.037 54.000 0.139 0.000 0.834 236 D CB 0.168 41.059 40.800 0.152 0.000 0.953 236 D HN 0.087 nan 8.370 nan 0.000 0.505 237 N N 0.985 119.789 118.700 0.174 0.000 2.776 237 N HA -0.162 4.548 4.740 -0.050 0.000 0.250 237 N C -0.727 175.056 175.510 0.455 0.000 1.112 237 N CA 0.407 53.553 53.050 0.160 0.000 0.733 237 N CB -1.437 37.028 38.487 -0.036 0.000 1.097 237 N HN 0.295 nan 8.380 nan 0.000 0.558 238 N N 0.910 119.901 118.700 0.485 0.000 2.518 238 N HA 0.290 4.999 4.740 -0.050 0.000 0.283 238 N C 0.048 175.876 175.510 0.530 0.000 1.119 238 N CA -0.313 53.036 53.050 0.498 0.000 0.983 238 N CB 1.362 40.130 38.487 0.469 0.000 1.139 238 N HN 0.194 nan 8.380 nan 0.000 0.465 239 L N 2.963 124.450 121.223 0.439 0.000 2.265 239 L HA 0.401 4.711 4.340 -0.050 0.000 0.289 239 L C -1.205 175.776 176.870 0.185 0.000 1.033 239 L CA -0.497 54.408 54.840 0.109 0.000 0.814 239 L CB 0.642 42.666 42.059 -0.057 0.000 1.203 239 L HN 0.317 nan 8.230 nan 0.000 0.423 240 L N 6.146 127.407 121.223 0.063 0.000 2.275 240 L HA 0.591 4.900 4.340 -0.050 0.000 0.288 240 L C -0.565 176.351 176.870 0.077 0.000 1.046 240 L CA -0.119 54.743 54.840 0.036 0.000 0.805 240 L CB 1.705 43.704 42.059 -0.101 0.000 1.193 240 L HN 0.315 nan 8.230 nan 0.000 0.426 241 V N 2.530 122.532 119.914 0.148 0.000 2.483 241 V HA 0.650 4.740 4.120 -0.050 0.000 0.297 241 V C 0.151 176.346 176.094 0.169 0.000 1.027 241 V CA -1.097 61.303 62.300 0.167 0.000 0.855 241 V CB 1.687 33.667 31.823 0.261 0.000 0.995 241 V HN 0.827 nan 8.190 nan 0.000 0.424 242 A N 3.445 126.363 122.820 0.164 0.000 2.444 242 A HA 0.363 4.653 4.320 -0.050 0.000 0.273 242 A C 0.375 178.088 177.584 0.215 0.000 1.136 242 A CA 0.090 52.237 52.037 0.183 0.000 0.799 242 A CB -0.263 18.856 19.000 0.198 0.000 1.081 242 A HN 0.774 nan 8.150 nan 0.000 0.509 243 N N 3.035 121.859 118.700 0.206 0.000 2.801 243 N HA 0.073 4.783 4.740 -0.050 0.000 0.235 243 N C -0.834 174.842 175.510 0.276 0.000 1.069 243 N CA -0.615 52.587 53.050 0.254 0.000 0.946 243 N CB -0.039 38.575 38.487 0.211 0.000 1.212 243 N HN 0.677 nan 8.380 nan 0.000 0.509 244 W N 3.514 124.892 121.300 0.129 0.000 2.443 244 W HA 0.250 4.879 4.660 -0.051 0.000 0.335 244 W C 1.401 178.012 176.519 0.155 0.000 1.382 244 W CA 1.866 59.273 57.345 0.104 0.000 1.305 244 W CB 0.240 29.750 29.460 0.083 0.000 1.283 244 W HN 0.719 nan 8.180 nan 0.000 0.567 245 G N 2.516 111.184 108.800 -0.220 0.000 2.175 245 G HA2 -0.364 3.566 3.960 -0.050 0.000 0.244 245 G HA3 -0.364 3.566 3.960 -0.050 0.000 0.244 245 G C 0.954 175.579 174.900 -0.458 0.000 0.982 245 G CA 0.557 45.520 45.100 -0.229 0.000 0.641 245 G HN 1.111 nan 8.290 nan 0.000 0.527 246 S N -0.949 114.459 115.700 -0.487 0.000 2.523 246 S HA 0.476 4.915 4.470 -0.050 0.000 0.217 246 S C 1.512 176.029 174.600 -0.138 0.000 0.996 246 S CA 1.231 59.130 58.200 -0.501 0.000 0.921 246 S CB 0.159 63.125 63.200 -0.390 0.000 0.829 246 S HN 1.504 nan 8.310 nan 0.000 0.495 247 S N 0.214 115.789 115.700 -0.208 0.000 3.228 247 S HA -0.154 4.286 4.470 -0.050 0.000 0.282 247 S C -0.341 173.956 174.600 -0.506 0.000 1.286 247 S CA 1.324 59.315 58.200 -0.348 0.000 1.066 247 S CB -1.840 61.135 63.200 -0.376 0.000 1.277 247 S HN 0.925 nan 8.310 nan 0.000 0.661 248 H N -1.050 117.879 119.070 -0.235 0.000 2.865 248 H HA 0.743 5.269 4.556 -0.051 0.000 0.372 248 H C -0.213 175.059 175.328 -0.095 0.000 1.173 248 H CA -0.606 55.329 56.048 -0.189 0.000 1.147 248 H CB 0.860 30.531 29.762 -0.150 0.000 1.805 248 H HN 0.196 nan 8.280 nan 0.000 0.553 249 I N 2.286 122.885 120.570 0.048 0.000 2.362 249 I HA 0.183 4.322 4.170 -0.050 0.000 0.289 249 I C -0.406 175.735 176.117 0.040 0.000 0.994 249 I CA -0.781 60.553 61.300 0.057 0.000 1.158 249 I CB 1.189 39.209 38.000 0.033 0.000 1.315 249 I HN 0.414 nan 8.210 nan 0.000 0.451 250 E N 5.946 126.182 120.200 0.060 0.000 2.313 250 E HA 0.367 4.687 4.350 -0.050 0.000 0.272 250 E C -0.751 175.821 176.600 -0.048 0.000 1.038 250 E CA -0.527 55.850 56.400 -0.038 0.000 0.863 250 E CB 2.269 31.949 29.700 -0.034 0.000 1.060 250 E HN 0.183 nan 8.360 nan 0.000 0.402 251 V N 3.826 123.644 119.914 -0.160 0.000 2.350 251 V HA 0.311 4.401 4.120 -0.050 0.000 0.285 251 V C -0.595 175.427 176.094 -0.120 0.000 1.014 251 V CA -0.639 61.640 62.300 -0.035 0.000 0.831 251 V CB 0.107 31.971 31.823 0.067 0.000 1.000 251 V HN 0.444 nan 8.190 nan 0.000 0.433 252 F N 2.307 122.345 119.950 0.146 0.000 2.422 252 F HA 0.733 5.238 4.527 -0.036 0.000 0.333 252 F C 1.163 177.093 175.800 0.216 0.000 1.095 252 F CA -0.208 57.882 58.000 0.150 0.000 1.038 252 F CB 1.486 40.610 39.000 0.206 0.000 1.156 252 F HN 0.573 nan 8.300 nan 0.000 0.483 253 G N 1.934 110.919 108.800 0.309 0.000 2.616 253 G HA2 0.298 4.227 3.960 -0.050 0.000 0.268 253 G HA3 0.298 4.227 3.960 -0.050 0.000 0.268 253 G C -2.021 173.095 174.900 0.359 0.000 1.213 253 G CA -1.252 44.014 45.100 0.277 0.000 0.926 253 G HN 0.439 nan 8.290 nan 0.000 0.523 254 P HA -0.054 nan 4.420 nan 0.000 0.220 254 P C 0.811 178.348 177.300 0.396 0.000 1.144 254 P CA 1.097 64.415 63.100 0.364 0.000 0.800 254 P CB 0.294 32.139 31.700 0.242 0.000 0.772 255 D N -1.677 118.855 120.400 0.219 0.000 2.340 255 D HA 0.159 4.769 4.640 -0.050 0.000 0.217 255 D C 1.439 177.555 176.300 -0.306 0.000 1.081 255 D CA 0.714 54.766 54.000 0.087 0.000 0.842 255 D CB 0.212 41.035 40.800 0.038 0.000 0.934 255 D HN 0.062 nan 8.370 nan 0.000 0.511 256 G N 0.827 109.289 108.800 -0.564 0.000 2.552 256 G HA2 -0.058 3.871 3.960 -0.050 0.000 0.265 256 G HA3 -0.058 3.871 3.960 -0.050 0.000 0.265 256 G C 0.718 175.269 174.900 -0.583 0.000 1.234 256 G CA -0.005 44.194 45.100 -1.502 0.000 0.944 256 G HN 0.885 nan 8.290 nan 0.000 0.568 257 G N -2.117 106.343 108.800 -0.566 0.000 2.669 257 G HA2 0.103 4.033 3.960 -0.050 0.000 0.250 257 G HA3 0.103 4.033 3.960 -0.050 0.000 0.250 257 G C 0.074 175.042 174.900 0.113 0.000 1.247 257 G CA 1.033 46.042 45.100 -0.151 0.000 0.958 257 G HN 1.554 nan 8.290 nan 0.000 0.559 258 Q N 1.490 121.339 119.800 0.081 0.000 2.226 258 Q HA 0.549 4.859 4.340 -0.050 0.000 0.256 258 Q C -2.352 173.555 176.000 -0.155 0.000 0.962 258 Q CA -1.578 54.259 55.803 0.056 0.000 0.887 258 Q CB 1.211 29.942 28.738 -0.012 0.000 1.282 258 Q HN 0.333 nan 8.270 nan 0.000 0.449 259 P HA -0.027 nan 4.420 nan 0.000 0.266 259 P C 0.166 177.281 177.300 -0.308 0.000 1.195 259 P CA 0.283 62.923 63.100 -0.766 0.000 0.768 259 P CB 0.451 31.712 31.700 -0.732 0.000 0.838 260 K N 2.413 122.693 120.400 -0.201 0.000 2.379 260 K HA 0.269 4.559 4.320 -0.050 0.000 0.194 260 K C 0.554 177.136 176.600 -0.031 0.000 1.031 260 K CA 0.376 56.623 56.287 -0.067 0.000 1.037 260 K CB 0.443 32.948 32.500 0.008 0.000 0.824 260 K HN 0.369 nan 8.250 nan 0.000 0.516 261 M N 0.685 120.256 119.600 -0.048 0.000 2.643 261 M HA 0.350 4.800 4.480 -0.050 0.000 0.276 261 M C -1.940 174.347 176.300 -0.021 0.000 1.200 261 M CA -0.647 54.663 55.300 0.016 0.000 0.863 261 M CB 2.235 34.921 32.600 0.144 0.000 1.711 261 M HN -0.034 nan 8.290 nan 0.000 0.492 262 R N 2.560 123.068 120.500 0.015 0.000 2.744 262 R HA 0.742 5.052 4.340 -0.050 0.000 0.279 262 R C -1.459 174.900 176.300 0.099 0.000 0.977 262 R CA -0.831 55.285 56.100 0.026 0.000 0.906 262 R CB 2.309 32.593 30.300 -0.027 0.000 1.197 262 R HN 0.624 nan 8.270 nan 0.000 0.463 263 I N 2.249 122.862 120.570 0.071 0.000 2.382 263 I HA 0.308 4.448 4.170 -0.050 0.000 0.285 263 I C -0.074 175.944 176.117 -0.165 0.000 1.007 263 I CA -0.943 60.342 61.300 -0.025 0.000 1.142 263 I CB 1.479 39.410 38.000 -0.116 0.000 1.289 263 I HN 0.254 nan 8.210 nan 0.000 0.453 264 R N 5.446 125.783 120.500 -0.272 0.000 2.389 264 R HA 0.368 4.678 4.340 -0.050 0.000 0.295 264 R C -1.240 174.595 176.300 -0.774 0.000 1.075 264 R CA 0.002 55.701 56.100 -0.668 0.000 1.005 264 R CB 0.292 30.281 30.300 -0.519 0.000 0.987 264 R HN 0.651 nan 8.270 nan 0.000 0.452 265 C N 6.703 125.354 119.300 -1.082 0.000 2.397 265 C HA 0.509 4.938 4.460 -0.050 0.000 0.343 265 C C -1.606 172.391 174.990 -1.655 0.000 1.188 265 C CA -1.273 56.666 59.018 -1.798 0.000 1.992 265 C CB 2.045 28.599 27.740 -1.977 0.000 2.358 265 C HN 0.752 nan 8.230 nan 0.000 0.518 266 P HA 0.199 nan 4.420 nan 0.000 0.235 266 P C -0.902 175.906 177.300 -0.819 0.000 1.725 266 P CA 0.424 62.864 63.100 -1.099 0.000 0.894 266 P CB -0.495 30.662 31.700 -0.906 0.000 1.704 267 F N -3.633 115.966 119.950 -0.584 0.000 2.725 267 F HA 0.397 4.893 4.527 -0.052 0.000 0.309 267 F C 0.906 176.474 175.800 -0.386 0.000 1.132 267 F CA -1.254 56.500 58.000 -0.410 0.000 0.957 267 F CB 0.566 39.349 39.000 -0.362 0.000 1.286 267 F HN -0.248 nan 8.300 nan 0.000 0.440 268 E N 0.478 120.622 120.200 -0.094 0.000 2.299 268 E HA 0.094 4.413 4.350 -0.050 0.000 0.193 268 E C -0.107 176.322 176.600 -0.284 0.000 0.998 268 E CA 0.626 56.897 56.400 -0.215 0.000 0.851 268 E CB 0.251 29.815 29.700 -0.227 0.000 0.795 268 E HN 0.618 nan 8.360 nan 0.000 0.492 269 K N 2.362 122.607 120.400 -0.258 0.000 2.901 269 K HA 0.273 4.562 4.320 -0.050 0.000 0.199 269 K C -2.568 173.887 176.600 -0.243 0.000 1.140 269 K CA -1.832 54.114 56.287 -0.569 0.000 1.030 269 K CB 1.490 33.403 32.500 -0.979 0.000 1.437 269 K HN 0.105 nan 8.250 nan 0.000 0.552 270 P HA -0.037 nan 4.420 nan 0.000 0.271 270 P C 0.261 177.650 177.300 0.148 0.000 1.216 270 P CA 0.230 63.435 63.100 0.175 0.000 0.771 270 P CB 1.658 33.520 31.700 0.270 0.000 0.864 271 S N 1.712 117.454 115.700 0.071 0.000 2.545 271 S HA 0.166 4.605 4.470 -0.050 0.000 0.232 271 S C 0.720 175.402 174.600 0.137 0.000 1.070 271 S CA 0.086 58.332 58.200 0.077 0.000 0.923 271 S CB 0.031 63.041 63.200 -0.317 0.000 0.806 271 S HN 0.479 nan 8.310 nan 0.000 0.506 272 N N 0.040 118.836 118.700 0.159 0.000 3.020 272 N HA 0.627 5.337 4.740 -0.050 0.000 0.248 272 N C -2.235 173.420 175.510 0.241 0.000 1.480 272 N CA -0.424 52.739 53.050 0.190 0.000 0.874 272 N CB 1.902 40.494 38.487 0.174 0.000 1.433 272 N HN 0.359 nan 8.380 nan 0.000 0.530 273 L N -1.113 120.267 121.223 0.261 0.000 2.671 273 L HA 0.753 5.063 4.340 -0.050 0.000 0.259 273 L C -1.205 175.898 176.870 0.388 0.000 1.021 273 L CA -0.640 54.377 54.840 0.295 0.000 0.871 273 L CB 1.812 43.990 42.059 0.200 0.000 1.472 273 L HN 0.696 nan 8.230 nan 0.000 0.410 274 H N -0.571 118.659 119.070 0.266 0.000 3.123 274 H HA 0.679 5.205 4.556 -0.051 0.000 0.346 274 H C -1.818 173.747 175.328 0.396 0.000 1.138 274 H CA -0.421 55.850 56.048 0.373 0.000 1.273 274 H CB 1.274 31.300 29.762 0.441 0.000 1.926 274 H HN 0.571 nan 8.280 nan 0.000 0.524 275 F N 2.464 122.455 119.950 0.069 0.000 2.389 275 F HA 0.271 4.768 4.527 -0.051 0.000 0.337 275 F C 0.768 176.674 175.800 0.177 0.000 1.112 275 F CA -0.185 57.891 58.000 0.126 0.000 1.192 275 F CB 0.840 39.852 39.000 0.020 0.000 1.185 275 F HN 0.330 nan 8.300 nan 0.000 0.552 276 K N 4.237 124.789 120.400 0.254 0.000 2.258 276 K HA 0.337 4.627 4.320 -0.050 0.000 0.284 276 K C -2.631 173.855 176.600 -0.191 0.000 1.051 276 K CA -1.795 54.252 56.287 -0.399 0.000 0.923 276 K CB 0.833 33.155 32.500 -0.297 0.000 1.046 276 K HN 0.172 nan 8.250 nan 0.000 0.474 277 P HA -0.101 nan 4.420 nan 0.000 0.263 277 P C -0.885 176.372 177.300 -0.072 0.000 1.175 277 P CA 0.588 63.630 63.100 -0.097 0.000 0.761 277 P CB 0.481 32.132 31.700 -0.081 0.000 0.794 278 Q N -1.743 118.041 119.800 -0.026 0.000 2.481 278 Q HA -0.182 4.128 4.340 -0.050 0.000 0.258 278 Q C 0.282 176.284 176.000 0.003 0.000 0.961 278 Q CA 1.861 57.655 55.803 -0.015 0.000 1.121 278 Q CB -2.750 25.974 28.738 -0.024 0.000 1.503 278 Q HN 0.761 nan 8.270 nan 0.000 0.544 279 T N -4.609 109.966 114.554 0.035 0.000 2.812 279 T HA 0.621 4.941 4.350 -0.050 0.000 0.294 279 T C 0.446 175.245 174.700 0.164 0.000 1.159 279 T CA -0.866 61.274 62.100 0.067 0.000 1.008 279 T CB 1.675 70.571 68.868 0.046 0.000 1.289 279 T HN 0.025 nan 8.240 nan 0.000 0.514 280 K N 0.373 120.862 120.400 0.149 0.000 2.387 280 K HA 0.209 4.499 4.320 -0.050 0.000 0.198 280 K C -0.032 176.647 176.600 0.131 0.000 1.022 280 K CA -0.118 56.309 56.287 0.233 0.000 1.128 280 K CB 0.301 32.876 32.500 0.124 0.000 0.853 280 K HN 0.564 nan 8.250 nan 0.000 0.523 281 T N 2.090 116.677 114.554 0.055 0.000 2.761 281 T HA 0.279 4.599 4.350 -0.050 0.000 0.296 281 T C 0.171 174.735 174.700 -0.227 0.000 0.934 281 T CA -0.012 62.008 62.100 -0.133 0.000 1.091 281 T CB 0.745 69.591 68.868 -0.037 0.000 0.896 281 T HN 0.050 nan 8.240 nan 0.000 0.515 282 I N 3.758 123.928 120.570 -0.666 0.000 2.362 282 I HA 0.370 4.509 4.170 -0.050 0.000 0.289 282 I C -0.553 175.328 176.117 -0.393 0.000 0.994 282 I CA -0.787 60.098 61.300 -0.693 0.000 1.158 282 I CB 1.067 38.333 38.000 -1.223 0.000 1.315 282 I HN 0.473 nan 8.210 nan 0.000 0.451 283 F N 5.802 125.716 119.950 -0.059 0.000 2.404 283 F HA 0.445 4.941 4.527 -0.052 0.000 0.345 283 F C 0.183 176.125 175.800 0.237 0.000 1.110 283 F CA -0.493 57.566 58.000 0.100 0.000 1.130 283 F CB 1.425 40.466 39.000 0.068 0.000 1.129 283 F HN 0.008 nan 8.300 nan 0.000 0.500 284 V N 2.208 122.389 119.914 0.444 0.000 2.588 284 V HA 0.466 4.556 4.120 -0.050 0.000 0.304 284 V C -0.250 176.104 176.094 0.433 0.000 1.042 284 V CA -0.956 61.626 62.300 0.470 0.000 0.877 284 V CB 1.987 34.184 31.823 0.624 0.000 0.996 284 V HN 0.830 nan 8.190 nan 0.000 0.425 285 T N 1.600 116.343 114.554 0.315 0.000 2.907 285 T HA 0.864 5.184 4.350 -0.050 0.000 0.284 285 T C -0.620 174.123 174.700 0.073 0.000 1.004 285 T CA -0.699 61.531 62.100 0.216 0.000 1.063 285 T CB 1.880 70.868 68.868 0.199 0.000 0.992 285 T HN 0.874 nan 8.240 nan 0.000 0.483 286 E N -0.199 119.988 120.200 -0.022 0.000 2.390 286 E HA 0.360 4.680 4.350 -0.050 0.000 0.277 286 E C -0.813 175.801 176.600 0.023 0.000 0.939 286 E CA -1.043 55.233 56.400 -0.206 0.000 0.769 286 E CB 0.726 29.948 29.700 -0.797 0.000 1.251 286 E HN 0.743 nan 8.360 nan 0.000 0.450 287 H N 0.170 119.251 119.070 0.018 0.000 2.551 287 H HA 0.154 4.680 4.556 -0.050 0.000 0.271 287 H C 0.947 176.276 175.328 0.001 0.000 0.984 287 H CA 0.249 56.345 56.048 0.081 0.000 1.164 287 H CB 0.770 30.718 29.762 0.309 0.000 1.437 287 H HN 0.734 nan 8.280 nan 0.000 0.550 288 E N 1.564 121.781 120.200 0.028 0.000 2.072 288 E HA -0.115 4.205 4.350 -0.050 0.000 0.190 288 E C 0.769 177.399 176.600 0.050 0.000 0.982 288 E CA 1.170 57.576 56.400 0.010 0.000 0.803 288 E CB 0.274 29.972 29.700 -0.002 0.000 0.755 288 E HN 0.498 nan 8.360 nan 0.000 0.453 289 N N 0.070 118.806 118.700 0.060 0.000 2.184 289 N HA 0.111 4.821 4.740 -0.050 0.000 0.206 289 N C -0.863 174.686 175.510 0.065 0.000 1.151 289 N CA -0.044 53.054 53.050 0.080 0.000 0.878 289 N CB 0.790 39.362 38.487 0.142 0.000 1.014 289 N HN 0.018 nan 8.380 nan 0.000 0.512 290 N N 0.616 119.368 118.700 0.087 0.000 2.696 290 N HA -0.181 4.528 4.740 -0.050 0.000 0.256 290 N C -1.069 174.474 175.510 0.054 0.000 1.031 290 N CA 0.958 54.067 53.050 0.099 0.000 0.730 290 N CB -0.985 37.537 38.487 0.059 0.000 0.894 290 N HN 0.438 nan 8.380 nan 0.000 0.544 291 A N -0.999 121.849 122.820 0.045 0.000 2.524 291 A HA 0.867 5.157 4.320 -0.050 0.000 0.286 291 A C -0.490 177.092 177.584 -0.002 0.000 1.203 291 A CA -0.505 51.507 52.037 -0.042 0.000 0.736 291 A CB 1.902 20.799 19.000 -0.172 0.000 1.322 291 A HN 0.052 nan 8.150 nan 0.000 0.424 292 V N -0.630 119.221 119.914 -0.104 0.000 2.656 292 V HA 0.642 4.732 4.120 -0.050 0.000 0.307 292 V C -1.169 174.885 176.094 -0.066 0.000 1.051 292 V CA -0.317 62.041 62.300 0.097 0.000 0.893 292 V CB 1.306 33.273 31.823 0.239 0.000 0.999 292 V HN 0.919 nan 8.190 nan 0.000 0.426 293 W N 2.378 123.791 121.300 0.188 0.000 3.055 293 W HA 0.828 5.457 4.660 -0.051 0.000 0.340 293 W C -0.389 176.136 176.519 0.010 0.000 1.180 293 W CA -0.941 56.518 57.345 0.190 0.000 1.077 293 W CB 1.447 31.187 29.460 0.467 0.000 1.479 293 W HN 0.556 nan 8.180 nan 0.000 0.593 294 K N 0.524 121.007 120.400 0.138 0.000 2.532 294 K HA 0.834 5.124 4.320 -0.050 0.000 0.265 294 K C -1.459 175.008 176.600 -0.222 0.000 0.948 294 K CA -0.784 55.291 56.287 -0.354 0.000 0.842 294 K CB 2.630 34.533 32.500 -0.994 0.000 1.392 294 K HN 0.500 nan 8.250 nan 0.000 0.436 295 F N -1.445 118.190 119.950 -0.524 0.000 2.686 295 F HA 0.528 5.023 4.527 -0.052 0.000 0.311 295 F C -1.361 174.265 175.800 -0.290 0.000 1.128 295 F CA -1.080 56.608 58.000 -0.521 0.000 0.946 295 F CB 1.537 39.905 39.000 -1.053 0.000 1.336 295 F HN 0.325 nan 8.300 nan 0.000 0.457 296 E N 2.491 122.637 120.200 -0.090 0.000 2.167 296 E HA 0.060 4.380 4.350 -0.050 0.000 0.284 296 E C -1.035 175.650 176.600 0.141 0.000 1.016 296 E CA -0.268 56.091 56.400 -0.069 0.000 0.817 296 E CB 1.506 31.212 29.700 0.010 0.000 1.080 296 E HN 0.820 nan 8.360 nan 0.000 0.397 297 W N 3.199 124.392 121.300 -0.178 0.000 2.116 297 W HA 0.048 4.677 4.660 -0.052 0.000 0.374 297 W C 0.713 177.292 176.519 0.099 0.000 1.445 297 W CA -0.429 56.939 57.345 0.039 0.000 1.582 297 W CB 0.821 30.296 29.460 0.024 0.000 1.263 297 W HN 0.476 nan 8.180 nan 0.000 0.683 298 Q N 0.531 119.737 119.800 -0.990 0.000 2.435 298 Q HA -0.049 4.260 4.340 -0.050 0.000 0.207 298 Q C 0.143 175.860 176.000 -0.471 0.000 0.956 298 Q CA 0.928 56.261 55.803 -0.784 0.000 0.917 298 Q CB 0.258 28.368 28.738 -1.046 0.000 0.997 298 Q HN 0.330 nan 8.270 nan 0.000 0.497 299 R N -1.246 119.034 120.500 -0.367 0.000 2.741 299 R HA 0.326 4.635 4.340 -0.050 0.000 0.274 299 R C -1.284 175.132 176.300 0.192 0.000 1.029 299 R CA -0.974 55.097 56.100 -0.049 0.000 0.880 299 R CB 0.424 30.691 30.300 -0.054 0.000 1.264 299 R HN -0.232 nan 8.270 nan 0.000 0.465 300 N N -0.543 118.216 118.700 0.098 0.000 2.340 300 N HA 0.234 4.944 4.740 -0.050 0.000 0.236 300 N C -0.009 175.363 175.510 -0.230 0.000 1.296 300 N CA 0.909 53.988 53.050 0.048 0.000 0.896 300 N CB 0.519 39.003 38.487 -0.005 0.000 1.127 300 N HN 0.684 nan 8.380 nan 0.000 0.442 301 G N -0.352 108.018 108.800 -0.716 0.000 2.528 301 G HA2 0.295 4.225 3.960 -0.050 0.000 0.289 301 G HA3 0.295 4.225 3.960 -0.050 0.000 0.289 301 G C -0.267 174.331 174.900 -0.503 0.000 1.192 301 G CA -0.293 43.896 45.100 -1.518 0.000 0.921 301 G HN 0.444 nan 8.290 nan 0.000 0.512 302 K N 0.512 120.730 120.400 -0.304 0.000 2.368 302 K HA 0.156 4.446 4.320 -0.050 0.000 0.282 302 K C 0.538 177.161 176.600 0.038 0.000 1.035 302 K CA -0.032 56.242 56.287 -0.022 0.000 0.973 302 K CB 0.360 32.930 32.500 0.116 0.000 0.957 302 K HN 0.341 nan 8.250 nan 0.000 0.474 303 K N 3.702 124.159 120.400 0.095 0.000 2.484 303 K HA -0.047 4.243 4.320 -0.050 0.000 0.280 303 K C 0.241 177.008 176.600 0.277 0.000 1.013 303 K CA 0.124 56.487 56.287 0.127 0.000 1.029 303 K CB 0.408 32.944 32.500 0.060 0.000 0.902 303 K HN 0.559 nan 8.250 nan 0.000 0.481 304 Q N 1.499 121.452 119.800 0.254 0.000 2.382 304 Q HA -0.047 4.263 4.340 -0.050 0.000 0.229 304 Q C 0.917 177.164 176.000 0.411 0.000 1.006 304 Q CA 0.060 56.085 55.803 0.370 0.000 0.916 304 Q CB 0.216 29.175 28.738 0.369 0.000 1.235 304 Q HN 0.602 nan 8.270 nan 0.000 0.512 305 Y N 1.508 122.012 120.300 0.341 0.000 2.151 305 Y HA -0.278 4.243 4.550 -0.047 0.000 0.284 305 Y C 2.284 178.206 175.900 0.038 0.000 1.166 305 Y CA 2.061 60.287 58.100 0.211 0.000 1.163 305 Y CB -0.518 38.017 38.460 0.125 0.000 0.974 305 Y HN 0.759 nan 8.280 nan 0.000 0.511 306 C N -0.117 119.177 119.300 -0.011 0.000 2.449 306 C HA -0.039 4.391 4.460 -0.050 0.000 0.283 306 C C 1.926 176.863 174.990 -0.090 0.000 1.453 306 C CA 0.873 59.809 59.018 -0.138 0.000 1.779 306 C CB -1.431 26.344 27.740 0.059 0.000 1.779 306 C HN 0.622 nan 8.230 nan 0.000 0.546 307 E N 1.374 121.557 120.200 -0.029 0.000 2.474 307 E HA 0.042 4.361 4.350 -0.050 0.000 0.194 307 E C 1.015 177.551 176.600 -0.107 0.000 1.041 307 E CA 0.573 56.953 56.400 -0.033 0.000 0.874 307 E CB 0.288 29.999 29.700 0.018 0.000 0.914 307 E HN 0.872 nan 8.360 nan 0.000 0.498 308 T N -1.214 113.228 114.554 -0.187 0.000 2.874 308 T HA 0.480 4.800 4.350 -0.050 0.000 0.281 308 T C 0.118 174.691 174.700 -0.212 0.000 0.994 308 T CA -0.729 61.224 62.100 -0.244 0.000 1.015 308 T CB 1.145 69.794 68.868 -0.364 0.000 1.028 308 T HN -0.086 nan 8.240 nan 0.000 0.523 309 L N 1.708 122.830 121.223 -0.168 0.000 2.307 309 L HA 0.464 4.774 4.340 -0.050 0.000 0.284 309 L C 1.652 178.425 176.870 -0.163 0.000 1.023 309 L CA -0.953 53.815 54.840 -0.120 0.000 0.810 309 L CB 1.754 43.790 42.059 -0.038 0.000 1.231 309 L HN 0.872 nan 8.230 nan 0.000 0.423 310 K N 2.450 122.716 120.400 -0.224 0.000 2.103 310 K HA -0.022 4.268 4.320 -0.050 0.000 0.204 310 K C 0.384 176.644 176.600 -0.566 0.000 1.052 310 K CA 1.346 57.371 56.287 -0.436 0.000 0.945 310 K CB 0.251 32.379 32.500 -0.619 0.000 0.722 310 K HN 0.375 nan 8.250 nan 0.000 0.443 311 F N -0.475 119.455 119.950 -0.033 0.000 2.861 311 F HA 0.440 4.938 4.527 -0.048 0.000 0.222 311 F C 1.347 177.140 175.800 -0.011 0.000 1.320 311 F CA 0.162 58.151 58.000 -0.019 0.000 0.960 311 F CB -0.546 38.445 39.000 -0.015 0.000 2.058 311 F HN 0.260 nan 8.300 nan 0.000 0.528 312 G N 0.293 109.243 108.800 0.250 0.000 2.693 312 G HA2 -0.221 3.709 3.960 -0.050 0.000 0.226 312 G HA3 -0.221 3.709 3.960 -0.050 0.000 0.226 312 G C -0.017 174.962 174.900 0.132 0.000 1.354 312 G CA 0.054 45.241 45.100 0.145 0.000 0.873 312 G HN 0.541 nan 8.290 nan 0.000 0.562 313 I N -0.998 119.668 120.570 0.159 0.000 3.812 313 I HA 0.324 4.464 4.170 -0.050 0.000 0.292 313 I C 0.889 177.050 176.117 0.074 0.000 1.206 313 I CA 0.078 61.462 61.300 0.140 0.000 1.370 313 I CB 0.083 38.225 38.000 0.237 0.000 1.328 313 I HN 0.238 nan 8.210 nan 0.000 0.453 314 F N 0.000 119.945 119.950 -0.009 0.000 2.286 314 F HA 0.000 4.496 4.527 -0.051 0.000 0.279 314 F CA 0.000 57.988 58.000 -0.021 0.000 1.383 314 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574