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 2fct_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKFALTAEQR ASFEKNGFIG PFDAYSPEEM KETWKRTRLR LLDRSAAAYQ DATA SEQUENCE DLDAXXXXTN IANYDRHLDD DFLASHICRP EICDRVESIL GPNVLCWRTE DATA SEQUENCE FFPKYPGDEG TDWHQADTFA NASGKPQIIW PENEEFGGTI TVWTAFTDAN DATA SEQUENCE IANGCLQFIP GTQNSMNYDE TKRMTYEPDA NNSVVKDGVR RGFFGYDYRQ DATA SEQUENCE LQIDENWKPD EASAVPMQMK AGQFIIFWST LMHASYPHSG ESQEMRMGFA DATA SEQUENCE SRYVPSFVHV YPDSDHIEEY GGRISLEKYG AVQVIGDETP EYNRLVTHTT DATA SEQUENCE RGKKFEAV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.524 176.600 -0.127 0.000 0.988 3 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 3 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 4 K N -0.344 119.939 120.400 -0.196 0.000 2.074 4 K HA 0.002 4.308 4.320 -0.023 0.000 0.209 4 K C 0.421 176.682 176.600 -0.565 0.000 1.048 4 K CA 2.675 58.706 56.287 -0.426 0.000 0.926 4 K CB -0.285 31.855 32.500 -0.600 0.000 0.713 4 K HN 0.557 nan 8.250 nan 0.000 0.444 5 F N 0.696 120.591 119.950 -0.093 0.000 2.750 5 F HA 0.375 4.888 4.527 -0.023 0.000 0.297 5 F C 0.380 176.078 175.800 -0.171 0.000 1.138 5 F CA -0.793 57.131 58.000 -0.126 0.000 1.346 5 F CB 0.342 39.261 39.000 -0.134 0.000 0.965 5 F HN -0.024 nan 8.300 nan 0.000 0.514 6 A N 0.873 123.670 122.820 -0.039 0.000 2.466 6 A HA 0.348 4.654 4.320 -0.023 0.000 0.238 6 A C 0.310 177.842 177.584 -0.087 0.000 1.074 6 A CA -0.359 51.633 52.037 -0.074 0.000 0.774 6 A CB 0.235 19.194 19.000 -0.069 0.000 1.015 6 A HN 0.373 nan 8.150 nan 0.000 0.498 7 L N 1.596 122.755 121.223 -0.108 0.000 2.456 7 L HA 0.177 4.503 4.340 -0.023 0.000 0.272 7 L C 1.487 178.345 176.870 -0.020 0.000 1.189 7 L CA -0.154 54.645 54.840 -0.069 0.000 0.846 7 L CB 0.297 42.316 42.059 -0.068 0.000 1.111 7 L HN 0.973 nan 8.230 nan 0.000 0.475 8 T N -0.268 114.296 114.554 0.017 0.000 2.748 8 T HA 0.228 4.564 4.350 -0.023 0.000 0.304 8 T C 1.211 175.929 174.700 0.030 0.000 1.041 8 T CA -0.172 61.942 62.100 0.024 0.000 1.033 8 T CB 1.246 70.138 68.868 0.041 0.000 0.995 8 T HN 0.659 nan 8.240 nan 0.000 0.536 9 A N 0.659 123.494 122.820 0.025 0.000 1.933 9 A HA -0.034 4.272 4.320 -0.023 0.000 0.218 9 A C 2.210 179.819 177.584 0.042 0.000 1.175 9 A CA 1.631 53.686 52.037 0.030 0.000 0.628 9 A CB -0.980 18.034 19.000 0.023 0.000 0.814 9 A HN 0.921 nan 8.150 nan 0.000 0.444 10 E N -0.065 120.160 120.200 0.043 0.000 2.072 10 E HA -0.158 4.178 4.350 -0.023 0.000 0.191 10 E C 2.223 178.861 176.600 0.063 0.000 0.985 10 E CA 1.445 57.872 56.400 0.046 0.000 0.801 10 E CB -0.295 29.430 29.700 0.040 0.000 0.750 10 E HN 0.739 nan 8.360 nan 0.000 0.452 11 Q N -0.020 119.830 119.800 0.083 0.000 2.084 11 Q HA -0.185 4.141 4.340 -0.023 0.000 0.202 11 Q C 2.250 178.333 176.000 0.140 0.000 0.978 11 Q CA 1.420 57.298 55.803 0.125 0.000 0.844 11 Q CB -0.121 28.718 28.738 0.169 0.000 0.898 11 Q HN -0.009 nan 8.270 nan 0.000 0.426 12 R N 0.764 121.328 120.500 0.107 0.000 2.081 12 R HA -0.120 4.206 4.340 -0.023 0.000 0.235 12 R C 1.950 178.345 176.300 0.158 0.000 1.131 12 R CA 1.628 57.807 56.100 0.130 0.000 0.960 12 R CB -0.606 29.739 30.300 0.076 0.000 0.856 12 R HN 0.267 nan 8.270 nan 0.000 0.436 13 A N -0.929 121.949 122.820 0.097 0.000 1.930 13 A HA -0.117 4.189 4.320 -0.023 0.000 0.217 13 A C 2.252 179.861 177.584 0.043 0.000 1.175 13 A CA 1.778 53.855 52.037 0.066 0.000 0.627 13 A CB -0.912 18.113 19.000 0.040 0.000 0.815 13 A HN 0.446 nan 8.150 nan 0.000 0.443 14 S N -1.519 114.206 115.700 0.042 0.000 2.383 14 S HA -0.143 4.312 4.470 -0.023 0.000 0.227 14 S C 1.744 176.311 174.600 -0.055 0.000 1.026 14 S CA 1.497 59.685 58.200 -0.021 0.000 0.981 14 S CB -0.520 62.670 63.200 -0.016 0.000 0.818 14 S HN 0.576 nan 8.310 nan 0.000 0.472 15 F N 2.362 122.272 119.950 -0.066 0.000 2.134 15 F HA -0.012 4.501 4.527 -0.023 0.000 0.299 15 F C 2.214 178.011 175.800 -0.005 0.000 1.097 15 F CA 2.074 60.041 58.000 -0.054 0.000 1.264 15 F CB -0.632 38.374 39.000 0.011 0.000 1.001 15 F HN 0.233 nan 8.300 nan 0.000 0.479 16 E N 0.523 120.718 120.200 -0.007 0.000 2.110 16 E HA -0.230 4.106 4.350 -0.023 0.000 0.193 16 E C 2.095 178.612 176.600 -0.140 0.000 0.988 16 E CA 1.482 57.848 56.400 -0.056 0.000 0.804 16 E CB -0.171 29.568 29.700 0.065 0.000 0.745 16 E HN 0.291 nan 8.360 nan 0.000 0.458 17 K N 0.132 120.453 120.400 -0.131 0.000 2.007 17 K HA -0.007 4.299 4.320 -0.023 0.000 0.206 17 K C 1.634 178.119 176.600 -0.191 0.000 1.047 17 K CA 1.648 57.858 56.287 -0.129 0.000 0.937 17 K CB -0.176 32.265 32.500 -0.099 0.000 0.718 17 K HN 0.037 nan 8.250 nan 0.000 0.438 18 N N -0.846 117.663 118.700 -0.318 0.000 2.376 18 N HA 0.058 4.784 4.740 -0.023 0.000 0.177 18 N C 0.736 176.026 175.510 -0.367 0.000 1.024 18 N CA 1.229 54.019 53.050 -0.434 0.000 0.893 18 N CB 0.551 38.465 38.487 -0.955 0.000 0.980 18 N HN 0.471 nan 8.380 nan 0.000 0.439 19 G N 0.031 108.543 108.800 -0.479 0.000 2.176 19 G HA2 -0.234 3.712 3.960 -0.023 0.000 0.253 19 G HA3 -0.234 3.712 3.960 -0.023 0.000 0.253 19 G C -0.032 174.725 174.900 -0.238 0.000 0.979 19 G CA 0.658 45.526 45.100 -0.386 0.000 0.641 19 G HN 0.450 nan 8.290 nan 0.000 0.530 20 F N -1.956 117.853 119.950 -0.234 0.000 2.645 20 F HA 0.886 5.399 4.527 -0.023 0.000 0.310 20 F C -0.997 174.970 175.800 0.279 0.000 1.102 20 F CA -2.211 55.821 58.000 0.053 0.000 0.952 20 F CB 1.375 40.154 39.000 -0.368 0.000 1.326 20 F HN 0.311 nan 8.300 nan 0.000 0.456 21 I N 1.127 122.032 120.570 0.558 0.000 2.787 21 I HA 0.815 4.971 4.170 -0.023 0.000 0.294 21 I C -0.247 176.011 176.117 0.236 0.000 1.365 21 I CA 0.428 61.948 61.300 0.365 0.000 1.029 21 I CB 1.790 40.042 38.000 0.420 0.000 1.313 21 I HN 1.474 nan 8.210 nan 0.000 0.431 22 G N 5.703 114.387 108.800 -0.193 0.000 2.318 22 G HA2 0.077 4.023 3.960 -0.023 0.000 0.367 22 G HA3 0.077 4.023 3.960 -0.023 0.000 0.367 22 G C -3.134 171.561 174.900 -0.341 0.000 1.260 22 G CA -0.614 44.002 45.100 -0.807 0.000 1.055 22 G HN 0.556 nan 8.290 nan 0.000 0.484 23 P HA 0.657 nan 4.420 nan 0.000 0.274 23 P C -0.735 176.101 177.300 -0.773 0.000 1.237 23 P CA -0.137 62.714 63.100 -0.415 0.000 0.793 23 P CB 0.287 31.898 31.700 -0.148 0.000 0.977 24 F N -0.646 118.984 119.950 -0.534 0.000 2.579 24 F HA 0.349 4.862 4.527 -0.024 0.000 0.324 24 F C 0.423 175.879 175.800 -0.573 0.000 1.058 24 F CA -0.781 56.853 58.000 -0.610 0.000 0.944 24 F CB 1.080 39.566 39.000 -0.856 0.000 1.245 24 F HN 0.089 nan 8.300 nan 0.000 0.477 25 D N 0.689 121.067 120.400 -0.037 0.000 2.249 25 D HA 0.450 5.076 4.640 -0.023 0.000 0.246 25 D C 0.401 176.781 176.300 0.132 0.000 1.114 25 D CA -0.021 54.011 54.000 0.054 0.000 0.854 25 D CB 1.835 42.678 40.800 0.071 0.000 1.132 25 D HN 0.599 nan 8.370 nan 0.000 0.461 26 A N 2.613 125.540 122.820 0.180 0.000 1.973 26 A HA 0.148 4.454 4.320 -0.023 0.000 0.210 26 A C -0.232 176.988 177.584 -0.607 0.000 1.200 26 A CA 0.825 52.730 52.037 -0.220 0.000 0.707 26 A CB 0.079 18.901 19.000 -0.298 0.000 0.862 26 A HN 0.551 nan 8.150 nan 0.000 0.461 27 Y N -0.915 119.507 120.300 0.204 0.000 2.588 27 Y HA 0.491 5.029 4.550 -0.020 0.000 0.343 27 Y C 0.578 176.548 175.900 0.116 0.000 1.065 27 Y CA -0.997 57.188 58.100 0.142 0.000 1.038 27 Y CB 1.062 39.602 38.460 0.132 0.000 1.297 27 Y HN 0.118 nan 8.280 nan 0.000 0.467 28 S N 0.675 116.523 115.700 0.246 0.000 2.584 28 S HA 0.175 4.631 4.470 -0.023 0.000 0.270 28 S C -2.147 172.547 174.600 0.156 0.000 1.346 28 S CA -0.792 57.505 58.200 0.162 0.000 1.018 28 S CB 1.171 64.441 63.200 0.117 0.000 0.899 28 S HN 0.471 nan 8.310 nan 0.000 0.542 29 P HA -0.066 nan 4.420 nan 0.000 0.216 29 P C 0.968 178.311 177.300 0.071 0.000 1.150 29 P CA 1.232 64.393 63.100 0.101 0.000 0.837 29 P CB 0.003 31.753 31.700 0.084 0.000 0.786 30 E N -0.118 120.117 120.200 0.059 0.000 2.072 30 E HA -0.167 4.169 4.350 -0.023 0.000 0.191 30 E C 1.922 178.527 176.600 0.007 0.000 0.985 30 E CA 1.188 57.607 56.400 0.032 0.000 0.801 30 E CB -0.731 28.987 29.700 0.031 0.000 0.750 30 E HN 0.423 nan 8.360 nan 0.000 0.452 31 E N 0.106 120.318 120.200 0.021 0.000 2.077 31 E HA -0.196 4.140 4.350 -0.023 0.000 0.193 31 E C 1.952 178.476 176.600 -0.127 0.000 0.989 31 E CA 1.240 57.621 56.400 -0.032 0.000 0.800 31 E CB -0.171 29.549 29.700 0.034 0.000 0.746 31 E HN 0.119 nan 8.360 nan 0.000 0.452 32 M N 1.221 120.784 119.600 -0.061 0.000 2.086 32 M HA -0.158 4.308 4.480 -0.023 0.000 0.261 32 M C 1.762 177.998 176.300 -0.107 0.000 1.067 32 M CA 1.701 56.916 55.300 -0.142 0.000 1.116 32 M CB 0.075 32.694 32.600 0.031 0.000 1.348 32 M HN -0.218 nan 8.290 nan 0.000 0.407 33 K N -0.001 120.390 120.400 -0.014 0.000 2.063 33 K HA -0.191 4.115 4.320 -0.023 0.000 0.208 33 K C 2.043 178.624 176.600 -0.031 0.000 1.048 33 K CA 1.742 58.047 56.287 0.029 0.000 0.928 33 K CB -0.417 32.106 32.500 0.038 0.000 0.713 33 K HN 0.372 nan 8.250 nan 0.000 0.442 34 E N -0.336 119.810 120.200 -0.090 0.000 2.072 34 E HA -0.078 4.258 4.350 -0.023 0.000 0.190 34 E C 1.714 178.183 176.600 -0.219 0.000 0.982 34 E CA 1.640 57.961 56.400 -0.132 0.000 0.803 34 E CB -0.394 29.236 29.700 -0.117 0.000 0.755 34 E HN 0.224 nan 8.360 nan 0.000 0.453 35 T N 0.406 114.767 114.554 -0.322 0.000 2.720 35 T HA -0.166 4.170 4.350 -0.023 0.000 0.268 35 T C 1.397 175.836 174.700 -0.435 0.000 1.037 35 T CA 1.351 63.126 62.100 -0.542 0.000 1.144 35 T CB -0.554 67.733 68.868 -0.969 0.000 0.864 35 T HN 0.451 nan 8.240 nan 0.000 0.444 36 W N 2.262 123.261 121.300 -0.502 0.000 2.388 36 W HA -0.087 4.564 4.660 -0.014 0.000 0.294 36 W C 2.271 178.662 176.519 -0.213 0.000 1.212 36 W CA 1.062 58.190 57.345 -0.361 0.000 1.271 36 W CB -0.162 29.157 29.460 -0.234 0.000 1.126 36 W HN 0.211 nan 8.180 nan 0.000 0.535 37 K N 0.854 121.057 120.400 -0.329 0.000 2.044 37 K HA -0.261 4.045 4.320 -0.023 0.000 0.210 37 K C 2.198 178.560 176.600 -0.396 0.000 1.049 37 K CA 2.274 58.335 56.287 -0.376 0.000 0.927 37 K CB -0.252 32.124 32.500 -0.206 0.000 0.713 37 K HN 0.120 nan 8.250 nan 0.000 0.443 38 R N -0.528 119.779 120.500 -0.322 0.000 2.073 38 R HA -0.032 4.294 4.340 -0.023 0.000 0.229 38 R C 2.446 178.570 176.300 -0.294 0.000 1.120 38 R CA 1.781 57.719 56.100 -0.270 0.000 0.967 38 R CB -0.433 29.732 30.300 -0.225 0.000 0.862 38 R HN 0.234 nan 8.270 nan 0.000 0.436 39 T N 0.840 115.199 114.554 -0.325 0.000 2.746 39 T HA -0.153 4.183 4.350 -0.023 0.000 0.267 39 T C 1.762 176.246 174.700 -0.360 0.000 1.039 39 T CA 1.162 63.129 62.100 -0.222 0.000 1.142 39 T CB -0.168 68.674 68.868 -0.043 0.000 0.866 39 T HN 0.254 nan 8.240 nan 0.000 0.444 40 R N 0.535 120.535 120.500 -0.833 0.000 2.091 40 R HA -0.050 4.276 4.340 -0.023 0.000 0.238 40 R C 2.329 178.352 176.300 -0.462 0.000 1.136 40 R CA 1.218 56.735 56.100 -0.972 0.000 0.959 40 R CB -0.419 29.014 30.300 -1.446 0.000 0.856 40 R HN 0.378 nan 8.270 nan 0.000 0.437 41 L N -0.254 120.744 121.223 -0.375 0.000 2.027 41 L HA -0.132 4.194 4.340 -0.023 0.000 0.206 41 L C 2.841 179.613 176.870 -0.165 0.000 1.074 41 L CA 1.347 56.050 54.840 -0.229 0.000 0.745 41 L CB -0.444 41.496 42.059 -0.198 0.000 0.898 41 L HN 0.221 nan 8.230 nan 0.000 0.433 42 R N 0.338 120.745 120.500 -0.156 0.000 2.105 42 R HA -0.173 4.153 4.340 -0.023 0.000 0.239 42 R C 2.247 178.504 176.300 -0.072 0.000 1.135 42 R CA 1.321 57.364 56.100 -0.096 0.000 0.967 42 R CB -0.209 30.045 30.300 -0.077 0.000 0.861 42 R HN 0.320 nan 8.270 nan 0.000 0.442 43 L N 0.511 121.679 121.223 -0.091 0.000 2.275 43 L HA -0.126 4.200 4.340 -0.023 0.000 0.215 43 L C 2.004 178.838 176.870 -0.060 0.000 1.119 43 L CA 0.558 55.361 54.840 -0.062 0.000 0.790 43 L CB -0.198 41.797 42.059 -0.106 0.000 0.919 43 L HN 0.263 nan 8.230 nan 0.000 0.443 44 L N -0.562 120.614 121.223 -0.078 0.000 2.265 44 L HA -0.142 4.183 4.340 -0.023 0.000 0.215 44 L C 0.757 177.605 176.870 -0.037 0.000 1.117 44 L CA 0.509 55.315 54.840 -0.057 0.000 0.782 44 L CB -0.434 41.585 42.059 -0.067 0.000 0.914 44 L HN 0.216 nan 8.230 nan 0.000 0.441 45 D N 0.321 120.699 120.400 -0.036 0.000 2.380 45 D HA 0.081 4.707 4.640 -0.023 0.000 0.230 45 D C 0.735 177.028 176.300 -0.012 0.000 1.154 45 D CA -0.055 53.930 54.000 -0.024 0.000 0.859 45 D CB 0.691 41.474 40.800 -0.029 0.000 1.045 45 D HN -0.010 nan 8.370 nan 0.000 0.495 46 R N 1.863 122.361 120.500 -0.004 0.000 2.427 46 R HA 0.050 4.375 4.340 -0.023 0.000 0.262 46 R C 1.674 177.976 176.300 0.002 0.000 0.943 46 R CA 0.138 56.242 56.100 0.006 0.000 1.081 46 R CB 0.264 30.574 30.300 0.017 0.000 1.166 46 R HN 0.429 nan 8.270 nan 0.000 0.534 47 S N -0.077 115.620 115.700 -0.004 0.000 2.442 47 S HA -0.094 4.362 4.470 -0.023 0.000 0.236 47 S C 1.709 176.303 174.600 -0.009 0.000 1.007 47 S CA 1.016 59.213 58.200 -0.005 0.000 0.965 47 S CB 0.204 63.398 63.200 -0.009 0.000 0.773 47 S HN 0.300 nan 8.310 nan 0.000 0.504 48 A N 0.509 123.321 122.820 -0.013 0.000 2.430 48 A HA 0.786 5.092 4.320 -0.023 0.000 0.243 48 A C 0.935 178.499 177.584 -0.033 0.000 1.254 48 A CA 0.068 52.092 52.037 -0.021 0.000 0.914 48 A CB -0.398 18.588 19.000 -0.023 0.000 0.998 48 A HN 0.711 nan 8.150 nan 0.000 0.515 49 A N -0.340 122.463 122.820 -0.028 0.000 2.483 49 A HA 0.500 4.806 4.320 -0.023 0.000 0.238 49 A C 1.583 179.098 177.584 -0.113 0.000 1.070 49 A CA 0.357 52.360 52.037 -0.057 0.000 0.770 49 A CB 0.122 19.113 19.000 -0.015 0.000 1.008 49 A HN 1.219 nan 8.150 nan 0.000 0.497 50 A N 1.788 124.452 122.820 -0.259 0.000 1.972 50 A HA -0.001 4.305 4.320 -0.023 0.000 0.219 50 A C 0.518 177.931 177.584 -0.284 0.000 1.169 50 A CA 1.054 52.874 52.037 -0.361 0.000 0.635 50 A CB -0.474 18.151 19.000 -0.625 0.000 0.810 50 A HN 0.774 nan 8.150 nan 0.000 0.446 51 Y N -0.858 119.472 120.300 0.050 0.000 2.417 51 Y HA 0.372 4.908 4.550 -0.023 0.000 0.336 51 Y C 1.221 177.137 175.900 0.026 0.000 0.961 51 Y CA -1.138 56.984 58.100 0.036 0.000 1.215 51 Y CB 1.067 39.550 38.460 0.039 0.000 1.120 51 Y HN 0.108 nan 8.280 nan 0.000 0.499 52 Q N 1.299 121.192 119.800 0.154 0.000 1.967 52 Q HA -0.033 4.293 4.340 -0.023 0.000 0.196 52 Q C -0.047 176.006 176.000 0.088 0.000 0.978 52 Q CA 1.078 56.935 55.803 0.089 0.000 0.833 52 Q CB -0.047 28.729 28.738 0.063 0.000 0.898 52 Q HN 0.631 nan 8.270 nan 0.000 0.446 53 D N -0.006 120.444 120.400 0.083 0.000 2.317 53 D HA 0.095 4.721 4.640 -0.023 0.000 0.252 53 D C 0.233 176.569 176.300 0.060 0.000 1.174 53 D CA 0.199 54.237 54.000 0.062 0.000 0.866 53 D CB 0.582 41.415 40.800 0.056 0.000 1.127 53 D HN 0.172 nan 8.370 nan 0.000 0.467 54 L N 2.314 123.560 121.223 0.038 0.000 2.640 54 L HA 0.143 4.469 4.340 -0.023 0.000 0.230 54 L C 0.658 177.525 176.870 -0.006 0.000 1.123 54 L CA -0.168 54.678 54.840 0.010 0.000 0.900 54 L CB -0.087 41.974 42.059 0.005 0.000 1.146 54 L HN 0.435 nan 8.230 nan 0.000 0.484 55 D N 1.534 121.938 120.400 0.008 0.000 2.692 55 D HA -0.191 4.435 4.640 -0.023 0.000 0.233 55 D C 0.219 176.516 176.300 -0.005 0.000 1.172 55 D CA 0.793 54.795 54.000 0.003 0.000 0.636 55 D CB -0.313 40.488 40.800 0.001 0.000 1.028 55 D HN 0.424 nan 8.370 nan 0.000 0.419 62 N N 2.809 121.466 118.700 -0.071 0.000 2.364 62 N HA -0.063 4.663 4.740 -0.023 0.000 0.183 62 N C 1.776 176.949 175.510 -0.561 0.000 1.022 62 N CA 1.127 54.004 53.050 -0.289 0.000 0.883 62 N CB -0.066 38.118 38.487 -0.504 0.000 0.965 62 N HN 0.705 nan 8.380 nan 0.000 0.438 63 I N 1.087 121.264 120.570 -0.654 0.000 2.530 63 I HA -0.227 3.929 4.170 -0.023 0.000 0.257 63 I C 2.369 178.211 176.117 -0.460 0.000 1.179 63 I CA 0.641 61.330 61.300 -1.018 0.000 1.440 63 I CB -0.328 37.295 38.000 -0.628 0.000 1.087 63 I HN 0.141 nan 8.210 nan 0.000 0.440 64 A N 0.929 123.624 122.820 -0.208 0.000 2.076 64 A HA -0.195 4.111 4.320 -0.023 0.000 0.220 64 A C 1.881 179.493 177.584 0.046 0.000 1.160 64 A CA 1.619 53.637 52.037 -0.032 0.000 0.653 64 A CB -0.537 18.457 19.000 -0.011 0.000 0.801 64 A HN 0.438 nan 8.150 nan 0.000 0.455 65 N N -0.994 117.707 118.700 0.003 0.000 2.467 65 N HA 0.024 4.749 4.740 -0.023 0.000 0.184 65 N C -0.674 175.043 175.510 0.346 0.000 1.106 65 N CA 0.325 53.473 53.050 0.164 0.000 0.892 65 N CB -0.071 38.422 38.487 0.010 0.000 0.969 65 N HN 0.419 nan 8.380 nan 0.000 0.454 66 Y N 1.407 121.762 120.300 0.092 0.000 2.304 66 Y HA 0.124 4.660 4.550 -0.024 0.000 0.328 66 Y C 0.768 176.818 175.900 0.249 0.000 1.123 66 Y CA -1.124 57.052 58.100 0.127 0.000 1.218 66 Y CB 0.449 39.011 38.460 0.170 0.000 1.207 66 Y HN 0.008 nan 8.280 nan 0.000 0.495 67 D N 0.859 121.479 120.400 0.367 0.000 2.772 67 D HA -0.193 4.432 4.640 -0.023 0.000 0.233 67 D C 0.996 177.386 176.300 0.150 0.000 1.143 67 D CA 0.373 54.563 54.000 0.316 0.000 0.700 67 D CB -0.400 40.575 40.800 0.292 0.000 1.076 67 D HN 0.506 nan 8.370 nan 0.000 0.430 68 R N 0.245 120.952 120.500 0.344 0.000 2.280 68 R HA -0.082 4.244 4.340 -0.023 0.000 0.207 68 R C 1.947 178.404 176.300 0.263 0.000 1.043 68 R CA 0.913 57.191 56.100 0.297 0.000 1.006 68 R CB -0.699 29.893 30.300 0.488 0.000 0.885 68 R HN 0.681 nan 8.270 nan 0.000 0.467 69 H N -0.280 118.938 119.070 0.246 0.000 2.489 69 H HA -0.001 4.540 4.556 -0.024 0.000 0.293 69 H C 1.634 177.138 175.328 0.294 0.000 1.066 69 H CA 0.677 56.875 56.048 0.250 0.000 1.305 69 H CB -0.502 29.399 29.762 0.232 0.000 1.386 69 H HN 0.163 nan 8.280 nan 0.000 0.551 70 L N 1.364 122.379 121.223 -0.346 0.000 2.376 70 L HA -0.073 4.253 4.340 -0.023 0.000 0.219 70 L C 1.821 178.662 176.870 -0.048 0.000 1.133 70 L CA 1.444 56.185 54.840 -0.164 0.000 0.816 70 L CB -0.101 41.768 42.059 -0.316 0.000 0.933 70 L HN 0.436 nan 8.230 nan 0.000 0.449 71 D N -2.314 118.070 120.400 -0.027 0.000 2.473 71 D HA -0.036 4.590 4.640 -0.023 0.000 0.242 71 D C 0.224 176.529 176.300 0.008 0.000 1.106 71 D CA -0.157 53.831 54.000 -0.019 0.000 0.854 71 D CB 0.341 41.127 40.800 -0.023 0.000 1.192 71 D HN 0.145 nan 8.370 nan 0.000 0.503 72 D N 0.553 120.990 120.400 0.061 0.000 2.233 72 D HA 0.113 4.739 4.640 -0.023 0.000 0.240 72 D C 0.536 176.873 176.300 0.062 0.000 1.074 72 D CA -0.419 53.629 54.000 0.080 0.000 0.838 72 D CB 1.778 42.669 40.800 0.152 0.000 1.124 72 D HN -0.310 nan 8.370 nan 0.000 0.475 73 D N 2.337 122.762 120.400 0.042 0.000 2.106 73 D HA -0.208 4.418 4.640 -0.023 0.000 0.191 73 D C 1.447 177.792 176.300 0.075 0.000 0.997 73 D CA 0.993 55.009 54.000 0.027 0.000 0.834 73 D CB -0.184 40.636 40.800 0.033 0.000 0.956 73 D HN 0.494 nan 8.370 nan 0.000 0.448 74 F N 1.016 120.961 119.950 -0.008 0.000 2.113 74 F HA -0.065 4.450 4.527 -0.020 0.000 0.297 74 F C 2.018 177.849 175.800 0.052 0.000 1.103 74 F CA 1.112 59.104 58.000 -0.014 0.000 1.248 74 F CB -0.403 38.544 39.000 -0.088 0.000 0.999 74 F HN -0.086 nan 8.300 nan 0.000 0.475 75 L N 0.026 121.161 121.223 -0.147 0.000 2.141 75 L HA -0.145 4.181 4.340 -0.023 0.000 0.209 75 L C 2.764 179.657 176.870 0.037 0.000 1.094 75 L CA 0.961 55.694 54.840 -0.178 0.000 0.763 75 L CB -1.267 40.815 42.059 0.038 0.000 0.908 75 L HN 0.267 nan 8.230 nan 0.000 0.437 76 A N -0.663 122.223 122.820 0.110 0.000 1.933 76 A HA -0.226 4.080 4.320 -0.023 0.000 0.218 76 A C 2.572 180.249 177.584 0.154 0.000 1.175 76 A CA 2.065 54.251 52.037 0.248 0.000 0.628 76 A CB -0.537 18.431 19.000 -0.052 0.000 0.814 76 A HN 0.379 nan 8.150 nan 0.000 0.444 77 S N -1.372 114.320 115.700 -0.013 0.000 2.371 77 S HA -0.196 4.260 4.470 -0.023 0.000 0.224 77 S C 2.010 176.573 174.600 -0.061 0.000 1.029 77 S CA 1.535 59.718 58.200 -0.028 0.000 0.978 77 S CB -0.543 62.645 63.200 -0.020 0.000 0.833 77 S HN 0.783 nan 8.310 nan 0.000 0.466 78 H N 2.205 121.089 119.070 -0.311 0.000 2.352 78 H HA -0.050 4.493 4.556 -0.023 0.000 0.299 78 H C 1.916 177.189 175.328 -0.091 0.000 1.097 78 H CA 2.227 58.126 56.048 -0.248 0.000 1.311 78 H CB -0.607 28.874 29.762 -0.469 0.000 1.377 78 H HN 0.641 nan 8.280 nan 0.000 0.504 79 I N -2.151 118.370 120.570 -0.082 0.000 2.700 79 I HA -0.127 4.029 4.170 -0.023 0.000 0.261 79 I C 1.227 177.281 176.117 -0.105 0.000 1.219 79 I CA 1.119 62.357 61.300 -0.104 0.000 1.463 79 I CB -0.534 37.397 38.000 -0.114 0.000 1.092 79 I HN 0.213 nan 8.210 nan 0.000 0.452 80 C N 1.095 120.331 119.300 -0.107 0.000 2.906 80 C HA 0.305 4.751 4.460 -0.023 0.000 0.274 80 C C 1.208 176.106 174.990 -0.154 0.000 1.257 80 C CA -0.657 58.304 59.018 -0.095 0.000 1.695 80 C CB -1.359 26.369 27.740 -0.021 0.000 1.958 80 C HN 0.304 nan 8.230 nan 0.000 0.619 81 R N 2.323 122.678 120.500 -0.242 0.000 2.504 81 R HA 0.023 4.349 4.340 -0.023 0.000 0.291 81 R C -1.494 174.635 176.300 -0.284 0.000 0.974 81 R CA -0.318 55.621 56.100 -0.268 0.000 1.077 81 R CB 0.166 30.223 30.300 -0.404 0.000 0.926 81 R HN 0.222 nan 8.270 nan 0.000 0.407 82 P HA -0.141 nan 4.420 nan 0.000 0.218 82 P C 0.521 177.660 177.300 -0.269 0.000 1.148 82 P CA 1.170 64.199 63.100 -0.118 0.000 0.822 82 P CB 0.303 32.058 31.700 0.091 0.000 0.784 83 E N -0.840 118.976 120.200 -0.641 0.000 2.160 83 E HA -0.147 4.189 4.350 -0.023 0.000 0.195 83 E C 1.952 178.318 176.600 -0.390 0.000 0.991 83 E CA 1.037 56.943 56.400 -0.823 0.000 0.810 83 E CB -0.712 28.571 29.700 -0.694 0.000 0.742 83 E HN 0.311 nan 8.360 nan 0.000 0.466 84 I N -0.689 119.545 120.570 -0.560 0.000 2.364 84 I HA -0.182 3.974 4.170 -0.023 0.000 0.241 84 I C 1.934 177.745 176.117 -0.509 0.000 1.082 84 I CA 0.351 61.228 61.300 -0.706 0.000 1.401 84 I CB -0.153 37.291 38.000 -0.927 0.000 1.126 84 I HN 0.176 nan 8.210 nan 0.000 0.429 85 C N 0.976 120.013 119.300 -0.438 0.000 2.425 85 C HA -0.150 4.296 4.460 -0.023 0.000 0.277 85 C C 2.376 177.199 174.990 -0.278 0.000 1.280 85 C CA 0.753 59.541 59.018 -0.383 0.000 1.744 85 C CB -1.040 26.536 27.740 -0.273 0.000 1.989 85 C HN 0.518 nan 8.230 nan 0.000 0.491 86 D N 0.446 120.736 120.400 -0.183 0.000 2.144 86 D HA -0.101 4.525 4.640 -0.023 0.000 0.199 86 D C 2.364 178.562 176.300 -0.169 0.000 0.984 86 D CA 1.103 55.036 54.000 -0.113 0.000 0.834 86 D CB -0.368 40.444 40.800 0.021 0.000 0.955 86 D HN 0.539 nan 8.370 nan 0.000 0.465 87 R N 0.090 120.452 120.500 -0.231 0.000 2.093 87 R HA 0.024 4.350 4.340 -0.023 0.000 0.224 87 R C 2.363 178.463 176.300 -0.333 0.000 1.101 87 R CA 0.398 56.327 56.100 -0.284 0.000 0.979 87 R CB -0.262 29.830 30.300 -0.347 0.000 0.877 87 R HN 0.063 nan 8.270 nan 0.000 0.441 88 V N 1.518 121.193 119.914 -0.398 0.000 2.407 88 V HA -0.257 3.849 4.120 -0.023 0.000 0.248 88 V C 2.294 178.189 176.094 -0.332 0.000 1.055 88 V CA 1.973 64.000 62.300 -0.456 0.000 1.049 88 V CB -0.472 30.941 31.823 -0.683 0.000 0.662 88 V HN 0.393 nan 8.190 nan 0.000 0.455 89 E N 0.244 120.283 120.200 -0.268 0.000 2.110 89 E HA -0.208 4.128 4.350 -0.023 0.000 0.193 89 E C 2.284 178.797 176.600 -0.144 0.000 0.988 89 E CA 1.457 57.750 56.400 -0.179 0.000 0.804 89 E CB -0.116 29.497 29.700 -0.144 0.000 0.745 89 E HN 0.589 nan 8.360 nan 0.000 0.458 90 S N 0.085 115.689 115.700 -0.161 0.000 2.419 90 S HA -0.145 4.311 4.470 -0.023 0.000 0.235 90 S C 1.785 176.314 174.600 -0.117 0.000 1.019 90 S CA 1.140 59.265 58.200 -0.126 0.000 0.982 90 S CB -0.109 63.007 63.200 -0.140 0.000 0.789 90 S HN 0.324 nan 8.310 nan 0.000 0.490 91 I N -0.134 120.326 120.570 -0.183 0.000 2.729 91 I HA 0.097 4.253 4.170 -0.023 0.000 0.256 91 I C 1.442 177.531 176.117 -0.046 0.000 1.115 91 I CA 0.793 62.004 61.300 -0.148 0.000 1.446 91 I CB 0.021 37.796 38.000 -0.375 0.000 1.176 91 I HN 0.150 nan 8.210 nan 0.000 0.446 92 L N 0.292 121.461 121.223 -0.090 0.000 2.640 92 L HA 0.388 4.714 4.340 -0.023 0.000 0.230 92 L C 0.969 177.830 176.870 -0.013 0.000 1.123 92 L CA 0.088 54.915 54.840 -0.022 0.000 0.900 92 L CB -0.185 41.826 42.059 -0.080 0.000 1.146 92 L HN 0.438 nan 8.230 nan 0.000 0.484 93 G N 1.155 109.937 108.800 -0.029 0.000 2.627 93 G HA2 -0.199 3.747 3.960 -0.023 0.000 0.214 93 G HA3 -0.199 3.747 3.960 -0.023 0.000 0.214 93 G C -2.300 172.580 174.900 -0.034 0.000 1.331 93 G CA -0.217 44.880 45.100 -0.006 0.000 0.891 93 G HN 0.009 nan 8.290 nan 0.000 0.539 94 P HA 0.120 nan 4.420 nan 0.000 0.236 94 P C 0.155 177.431 177.300 -0.040 0.000 1.177 94 P CA 0.792 63.876 63.100 -0.027 0.000 0.773 94 P CB 0.168 31.864 31.700 -0.007 0.000 0.878 95 N N -0.035 118.637 118.700 -0.048 0.000 2.504 95 N HA 0.332 5.058 4.740 -0.023 0.000 0.280 95 N C -1.382 174.053 175.510 -0.126 0.000 1.052 95 N CA -0.288 52.718 53.050 -0.073 0.000 0.887 95 N CB 2.921 41.376 38.487 -0.053 0.000 1.323 95 N HN -0.239 nan 8.380 nan 0.000 0.509 96 V N 2.668 122.511 119.914 -0.119 0.000 2.888 96 V HA 0.539 4.645 4.120 -0.023 0.000 0.309 96 V C -0.373 175.672 176.094 -0.081 0.000 1.114 96 V CA -0.743 61.483 62.300 -0.124 0.000 0.940 96 V CB 2.751 34.510 31.823 -0.107 0.000 1.021 96 V HN 0.396 nan 8.190 nan 0.000 0.426 97 L N 2.783 123.960 121.223 -0.076 0.000 2.334 97 L HA 0.579 4.905 4.340 -0.023 0.000 0.276 97 L C -0.267 176.584 176.870 -0.031 0.000 1.014 97 L CA -0.424 54.379 54.840 -0.061 0.000 0.815 97 L CB 1.885 43.895 42.059 -0.081 0.000 1.268 97 L HN 0.736 nan 8.230 nan 0.000 0.428 98 C N 4.114 123.313 119.300 -0.168 0.000 2.281 98 C HA 0.279 4.725 4.460 -0.023 0.000 0.336 98 C C 1.104 175.921 174.990 -0.288 0.000 1.217 98 C CA -0.583 58.141 59.018 -0.490 0.000 1.730 98 C CB -0.490 26.834 27.740 -0.693 0.000 2.338 98 C HN 1.010 nan 8.230 nan 0.000 0.521 99 W N 5.861 126.942 121.300 -0.364 0.000 3.107 99 W HA 0.352 4.998 4.660 -0.022 0.000 0.293 99 W C 0.322 176.802 176.519 -0.064 0.000 1.239 99 W CA -0.278 56.981 57.345 -0.142 0.000 1.653 99 W CB -0.310 29.022 29.460 -0.213 0.000 1.068 99 W HN 0.632 nan 8.180 nan 0.000 0.615 100 R N 2.068 121.974 120.500 -0.990 0.000 2.561 100 R HA 0.340 4.666 4.340 -0.023 0.000 0.266 100 R C -1.283 174.474 176.300 -0.904 0.000 1.091 100 R CA 0.157 55.645 56.100 -1.020 0.000 0.927 100 R CB 1.080 30.198 30.300 -1.970 0.000 1.240 100 R HN 0.006 nan 8.270 nan 0.000 0.449 101 T N -0.287 113.903 114.554 -0.607 0.000 2.907 101 T HA 0.766 5.101 4.350 -0.023 0.000 0.292 101 T C -0.934 173.420 174.700 -0.577 0.000 1.043 101 T CA -0.833 60.830 62.100 -0.729 0.000 1.003 101 T CB 1.927 70.397 68.868 -0.664 0.000 1.084 101 T HN 0.574 nan 8.240 nan 0.000 0.483 102 E N 0.779 120.515 120.200 -0.773 0.000 2.304 102 E HA 0.390 4.726 4.350 -0.023 0.000 0.277 102 E C -1.480 174.696 176.600 -0.706 0.000 0.898 102 E CA -0.674 55.375 56.400 -0.586 0.000 0.764 102 E CB 1.998 31.286 29.700 -0.686 0.000 1.216 102 E HN 0.547 nan 8.360 nan 0.000 0.419 103 F N 1.480 121.239 119.950 -0.317 0.000 2.412 103 F HA 0.341 4.855 4.527 -0.022 0.000 0.348 103 F C 0.019 175.529 175.800 -0.485 0.000 1.102 103 F CA -0.071 57.793 58.000 -0.227 0.000 1.196 103 F CB 0.579 39.577 39.000 -0.004 0.000 1.144 103 F HN 0.388 nan 8.300 nan 0.000 0.541 104 F N 4.513 124.486 119.950 0.039 0.000 2.451 104 F HA 0.317 4.830 4.527 -0.023 0.000 0.367 104 F C -2.293 173.553 175.800 0.077 0.000 1.100 104 F CA -2.257 55.789 58.000 0.077 0.000 1.171 104 F CB 0.750 39.859 39.000 0.182 0.000 1.405 104 F HN 0.177 nan 8.300 nan 0.000 0.482 105 P HA 0.187 nan 4.420 nan 0.000 0.284 105 P C -0.930 176.367 177.300 -0.005 0.000 1.253 105 P CA -0.585 62.487 63.100 -0.048 0.000 0.800 105 P CB 1.462 32.998 31.700 -0.274 0.000 0.961 106 K N 3.441 123.810 120.400 -0.052 0.000 2.507 106 K HA 0.304 4.610 4.320 -0.023 0.000 0.253 106 K C -0.258 176.302 176.600 -0.066 0.000 0.969 106 K CA -0.633 55.686 56.287 0.053 0.000 0.908 106 K CB 0.815 33.449 32.500 0.224 0.000 1.127 106 K HN 0.443 nan 8.250 nan 0.000 0.437 107 Y N 2.033 122.395 120.300 0.103 0.000 2.314 107 Y HA 0.134 4.669 4.550 -0.025 0.000 0.334 107 Y C -1.657 174.054 175.900 -0.314 0.000 1.266 107 Y CA -1.904 56.179 58.100 -0.028 0.000 1.391 107 Y CB -0.064 38.397 38.460 0.002 0.000 1.306 107 Y HN 0.380 nan 8.280 nan 0.000 0.558 108 P HA -0.005 nan 4.420 nan 0.000 0.261 108 P C 0.634 177.771 177.300 -0.272 0.000 1.183 108 P CA 1.839 64.505 63.100 -0.723 0.000 0.761 108 P CB 0.263 31.798 31.700 -0.275 0.000 0.785 109 G N 2.054 110.747 108.800 -0.177 0.000 2.176 109 G HA2 -0.217 3.729 3.960 -0.023 0.000 0.253 109 G HA3 -0.217 3.729 3.960 -0.023 0.000 0.253 109 G C 0.082 175.019 174.900 0.061 0.000 0.979 109 G CA -0.216 44.892 45.100 0.014 0.000 0.641 109 G HN 0.481 nan 8.290 nan 0.000 0.530 110 D N 1.626 122.075 120.400 0.082 0.000 2.423 110 D HA 0.403 5.029 4.640 -0.023 0.000 0.238 110 D C 1.235 177.597 176.300 0.103 0.000 1.142 110 D CA 0.380 54.449 54.000 0.115 0.000 0.884 110 D CB 0.546 41.443 40.800 0.161 0.000 1.199 110 D HN 0.764 nan 8.370 nan 0.000 0.438 111 E N 0.158 120.396 120.200 0.064 0.000 2.422 111 E HA 0.275 4.611 4.350 -0.023 0.000 0.260 111 E C 0.443 177.048 176.600 0.008 0.000 1.108 111 E CA -0.738 55.679 56.400 0.028 0.000 0.943 111 E CB 0.421 30.120 29.700 -0.001 0.000 0.961 111 E HN 0.325 nan 8.360 nan 0.000 0.443 112 G N 1.336 110.123 108.800 -0.023 0.000 2.569 112 G HA2 0.168 4.114 3.960 -0.023 0.000 0.249 112 G HA3 0.168 4.114 3.960 -0.023 0.000 0.249 112 G C -0.362 174.447 174.900 -0.152 0.000 1.216 112 G CA -0.518 44.532 45.100 -0.083 0.000 0.845 112 G HN 0.525 nan 8.290 nan 0.000 0.568 113 T N 1.854 116.291 114.554 -0.194 0.000 2.901 113 T HA 0.135 4.471 4.350 -0.023 0.000 0.301 113 T C 0.320 174.879 174.700 -0.235 0.000 1.012 113 T CA -0.149 61.818 62.100 -0.223 0.000 1.135 113 T CB 0.751 69.554 68.868 -0.108 0.000 0.936 113 T HN 0.424 nan 8.240 nan 0.000 0.539 114 D N 1.306 121.650 120.400 -0.094 0.000 2.419 114 D HA -0.000 4.626 4.640 -0.023 0.000 0.236 114 D C 0.041 176.269 176.300 -0.121 0.000 1.165 114 D CA 0.023 53.991 54.000 -0.053 0.000 0.882 114 D CB 0.466 41.332 40.800 0.110 0.000 1.201 114 D HN 0.482 nan 8.370 nan 0.000 0.443 115 W N 2.417 123.727 121.300 0.018 0.000 2.295 115 W HA 0.080 4.726 4.660 -0.022 0.000 0.335 115 W C 1.200 177.608 176.519 -0.185 0.000 1.351 115 W CA 0.338 57.672 57.345 -0.018 0.000 1.273 115 W CB 0.219 29.731 29.460 0.086 0.000 1.214 115 W HN 0.317 nan 8.180 nan 0.000 0.563 116 H N 0.488 119.347 119.070 -0.351 0.000 3.014 116 H HA 0.505 5.047 4.556 -0.024 0.000 0.337 116 H C -1.518 173.520 175.328 -0.482 0.000 1.320 116 H CA -1.322 54.100 56.048 -1.044 0.000 1.128 116 H CB 1.036 29.592 29.762 -2.010 0.000 1.862 116 H HN 0.520 nan 8.280 nan 0.000 0.536 117 Q N 0.454 120.038 119.800 -0.359 0.000 2.389 117 Q HA 0.768 5.094 4.340 -0.023 0.000 0.277 117 Q C -1.428 174.621 176.000 0.081 0.000 1.082 117 Q CA -1.100 54.721 55.803 0.031 0.000 0.810 117 Q CB 3.380 32.270 28.738 0.254 0.000 1.374 117 Q HN 0.847 nan 8.270 nan 0.000 0.422 118 A N 0.915 123.804 122.820 0.115 0.000 2.398 118 A HA 0.510 4.816 4.320 -0.023 0.000 0.301 118 A C -0.750 176.882 177.584 0.079 0.000 1.041 118 A CA -0.388 51.621 52.037 -0.047 0.000 0.711 118 A CB 1.449 20.098 19.000 -0.584 0.000 1.240 118 A HN 0.800 nan 8.150 nan 0.000 0.420 119 D N 1.105 121.571 120.400 0.110 0.000 3.105 119 D HA -0.051 4.575 4.640 -0.023 0.000 0.291 119 D C 1.803 178.305 176.300 0.337 0.000 1.218 119 D CA 2.063 56.184 54.000 0.202 0.000 1.029 119 D CB 0.303 41.161 40.800 0.098 0.000 1.207 119 D HN 0.518 nan 8.370 nan 0.000 0.437 120 T N -2.751 111.958 114.554 0.259 0.000 3.065 120 T HA 0.141 4.477 4.350 -0.023 0.000 0.252 120 T C 0.898 175.854 174.700 0.427 0.000 1.099 120 T CA 0.007 62.281 62.100 0.290 0.000 1.063 120 T CB -0.446 68.524 68.868 0.170 0.000 0.948 120 T HN 0.193 nan 8.240 nan 0.000 0.506 121 F N 0.247 120.316 119.950 0.200 0.000 3.018 121 F HA -0.263 4.250 4.527 -0.024 0.000 0.287 121 F C 1.556 177.481 175.800 0.209 0.000 0.813 121 F CA 0.145 58.303 58.000 0.264 0.000 1.209 121 F CB -1.670 37.541 39.000 0.352 0.000 1.321 121 F HN 0.401 nan 8.300 nan 0.000 0.477 122 A N -0.061 122.892 122.820 0.222 0.000 2.208 122 A HA -0.044 4.262 4.320 -0.023 0.000 0.209 122 A C 1.861 179.479 177.584 0.056 0.000 1.161 122 A CA 0.970 53.091 52.037 0.139 0.000 0.782 122 A CB -0.428 18.625 19.000 0.089 0.000 0.816 122 A HN 0.610 nan 8.150 nan 0.000 0.477 123 N N 1.893 120.608 118.700 0.024 0.000 2.073 123 N HA -0.253 4.472 4.740 -0.023 0.000 0.199 123 N C 1.458 176.825 175.510 -0.237 0.000 1.023 123 N CA 2.651 55.622 53.050 -0.131 0.000 0.880 123 N CB -0.899 37.527 38.487 -0.103 0.000 1.052 123 N HN 0.368 nan 8.380 nan 0.000 0.449 124 A N -0.378 122.339 122.820 -0.172 0.000 1.911 124 A HA 0.110 4.416 4.320 -0.023 0.000 0.212 124 A C 2.286 179.776 177.584 -0.156 0.000 1.189 124 A CA 1.374 53.146 52.037 -0.442 0.000 0.639 124 A CB -0.621 18.032 19.000 -0.578 0.000 0.839 124 A HN 0.564 nan 8.150 nan 0.000 0.449 125 S N -2.093 113.612 115.700 0.008 0.000 2.478 125 S HA 0.364 4.819 4.470 -0.023 0.000 0.222 125 S C 1.551 176.181 174.600 0.051 0.000 1.008 125 S CA 1.217 59.457 58.200 0.066 0.000 0.928 125 S CB -0.083 63.200 63.200 0.138 0.000 0.781 125 S HN 1.874 nan 8.310 nan 0.000 0.518 126 G N 0.924 109.742 108.800 0.031 0.000 2.179 126 G HA2 -0.290 3.656 3.960 -0.023 0.000 0.260 126 G HA3 -0.290 3.656 3.960 -0.023 0.000 0.260 126 G C -0.082 174.846 174.900 0.048 0.000 0.977 126 G CA 0.514 45.630 45.100 0.027 0.000 0.641 126 G HN 0.778 nan 8.290 nan 0.000 0.533 127 K N 0.840 121.287 120.400 0.079 0.000 2.471 127 K HA 0.571 4.877 4.320 -0.023 0.000 0.252 127 K C -2.767 173.908 176.600 0.124 0.000 0.938 127 K CA -2.352 53.988 56.287 0.089 0.000 0.796 127 K CB 2.348 34.903 32.500 0.092 0.000 1.161 127 K HN -0.060 nan 8.250 nan 0.000 0.425 128 P HA 0.028 nan 4.420 nan 0.000 0.266 128 P C -0.516 176.855 177.300 0.117 0.000 1.195 128 P CA 0.116 63.285 63.100 0.115 0.000 0.768 128 P CB 0.857 32.602 31.700 0.075 0.000 0.838 129 Q N 1.677 121.540 119.800 0.105 0.000 2.402 129 Q HA 0.217 4.543 4.340 -0.023 0.000 0.231 129 Q C 0.553 176.295 176.000 -0.430 0.000 0.888 129 Q CA 0.434 56.204 55.803 -0.054 0.000 0.938 129 Q CB 0.259 29.053 28.738 0.095 0.000 1.086 129 Q HN 0.530 nan 8.270 nan 0.000 0.543 130 I N -1.767 118.600 120.570 -0.339 0.000 2.533 130 I HA 0.549 4.705 4.170 -0.023 0.000 0.290 130 I C -0.998 175.090 176.117 -0.048 0.000 1.056 130 I CA -1.104 59.952 61.300 -0.408 0.000 1.057 130 I CB 1.968 39.529 38.000 -0.731 0.000 1.240 130 I HN -0.164 nan 8.210 nan 0.000 0.423 131 I N 4.725 125.293 120.570 -0.004 0.000 2.478 131 I HA 0.371 4.527 4.170 -0.023 0.000 0.287 131 I C -0.982 175.275 176.117 0.234 0.000 1.042 131 I CA -0.225 61.164 61.300 0.148 0.000 1.067 131 I CB 1.532 39.572 38.000 0.066 0.000 1.233 131 I HN 0.597 nan 8.210 nan 0.000 0.431 132 W N 6.596 127.979 121.300 0.138 0.000 2.213 132 W HA 0.428 5.074 4.660 -0.024 0.000 0.356 132 W C -1.994 174.645 176.519 0.202 0.000 1.273 132 W CA -1.541 55.943 57.345 0.232 0.000 1.391 132 W CB -0.222 29.388 29.460 0.250 0.000 1.187 132 W HN 0.174 nan 8.180 nan 0.000 0.649 133 P HA 0.096 nan 4.420 nan 0.000 0.263 133 P C 0.622 178.025 177.300 0.171 0.000 1.195 133 P CA 0.667 63.916 63.100 0.249 0.000 0.762 133 P CB 0.355 32.146 31.700 0.151 0.000 0.799 134 E N 3.517 123.777 120.200 0.100 0.000 2.268 134 E HA -0.200 4.136 4.350 -0.023 0.000 0.195 134 E C 1.256 177.856 176.600 0.001 0.000 0.995 134 E CA 1.365 57.792 56.400 0.045 0.000 0.836 134 E CB -1.022 28.690 29.700 0.020 0.000 0.763 134 E HN 0.668 nan 8.360 nan 0.000 0.491 135 N N -0.228 118.469 118.700 -0.006 0.000 2.515 135 N HA -0.046 4.680 4.740 -0.023 0.000 0.185 135 N C 0.282 175.738 175.510 -0.090 0.000 1.109 135 N CA 0.382 53.408 53.050 -0.040 0.000 0.903 135 N CB 0.384 38.852 38.487 -0.031 0.000 0.969 135 N HN 0.329 nan 8.380 nan 0.000 0.450 136 E N 0.748 120.881 120.200 -0.111 0.000 2.334 136 E HA 0.140 4.475 4.350 -0.023 0.000 0.256 136 E C 0.132 176.528 176.600 -0.340 0.000 0.958 136 E CA -0.338 55.896 56.400 -0.277 0.000 0.821 136 E CB 1.509 31.026 29.700 -0.305 0.000 1.269 136 E HN 0.414 nan 8.360 nan 0.000 0.413 137 E N 0.052 119.879 120.200 -0.621 0.000 2.501 137 E HA 0.167 4.503 4.350 -0.023 0.000 0.201 137 E C -0.157 176.188 176.600 -0.426 0.000 1.016 137 E CA -0.131 55.999 56.400 -0.450 0.000 0.920 137 E CB -0.027 29.451 29.700 -0.370 0.000 1.023 137 E HN 0.168 nan 8.360 nan 0.000 0.474 138 F N 1.125 120.896 119.950 -0.299 0.000 2.380 138 F HA 0.605 5.118 4.527 -0.023 0.000 0.325 138 F C 1.081 176.296 175.800 -0.976 0.000 1.136 138 F CA -0.165 57.428 58.000 -0.679 0.000 1.171 138 F CB 1.353 39.873 39.000 -0.800 0.000 1.230 138 F HN 0.027 nan 8.300 nan 0.000 0.554 139 G N -0.471 107.684 108.800 -1.074 0.000 2.608 139 G HA2 0.550 4.496 3.960 -0.023 0.000 0.291 139 G HA3 0.550 4.496 3.960 -0.023 0.000 0.291 139 G C -0.656 173.951 174.900 -0.489 0.000 1.425 139 G CA -0.202 44.371 45.100 -0.879 0.000 0.787 139 G HN 1.164 nan 8.290 nan 0.000 0.484 140 G N -1.551 107.337 108.800 0.146 0.000 2.681 140 G HA2 0.377 4.323 3.960 -0.023 0.000 0.220 140 G HA3 0.377 4.323 3.960 -0.023 0.000 0.220 140 G C -0.031 175.384 174.900 0.857 0.000 1.353 140 G CA 0.745 46.157 45.100 0.521 0.000 0.872 140 G HN 1.987 nan 8.290 nan 0.000 0.557 141 T N -0.774 114.295 114.554 0.857 0.000 2.909 141 T HA 0.554 4.890 4.350 -0.023 0.000 0.299 141 T C -0.081 174.856 174.700 0.396 0.000 1.073 141 T CA -0.690 61.806 62.100 0.659 0.000 0.999 141 T CB 0.929 70.136 68.868 0.566 0.000 1.098 141 T HN 0.811 nan 8.240 nan 0.000 0.477 142 I N 4.403 125.000 120.570 0.045 0.000 2.379 142 I HA 0.210 4.366 4.170 -0.023 0.000 0.290 142 I C 0.795 176.848 176.117 -0.107 0.000 1.063 142 I CA 0.136 61.275 61.300 -0.267 0.000 1.351 142 I CB 0.650 38.392 38.000 -0.430 0.000 1.410 142 I HN 0.654 nan 8.210 nan 0.000 0.505 143 T N 6.542 120.913 114.554 -0.306 0.000 2.767 143 T HA 0.398 4.734 4.350 -0.023 0.000 0.288 143 T C 0.140 174.663 174.700 -0.295 0.000 0.963 143 T CA -0.384 61.486 62.100 -0.383 0.000 1.019 143 T CB 1.612 70.034 68.868 -0.745 0.000 0.923 143 T HN 0.232 nan 8.240 nan 0.000 0.468 144 V N 4.206 124.100 119.914 -0.034 0.000 2.328 144 V HA 0.337 4.443 4.120 -0.023 0.000 0.278 144 V C -0.752 175.484 176.094 0.236 0.000 1.021 144 V CA -1.058 61.321 62.300 0.131 0.000 0.838 144 V CB 0.876 32.736 31.823 0.062 0.000 0.999 144 V HN 0.925 nan 8.190 nan 0.000 0.447 145 W N 4.855 126.283 121.300 0.215 0.000 2.294 145 W HA 0.554 5.202 4.660 -0.021 0.000 0.314 145 W C 0.099 176.789 176.519 0.286 0.000 1.044 145 W CA -0.204 57.270 57.345 0.214 0.000 1.284 145 W CB 1.405 31.067 29.460 0.336 0.000 1.231 145 W HN 0.518 nan 8.180 nan 0.000 0.419 146 T N 5.138 119.765 114.554 0.121 0.000 2.795 146 T HA 0.494 4.830 4.350 -0.023 0.000 0.282 146 T C 0.072 174.669 174.700 -0.171 0.000 0.980 146 T CA -0.462 61.780 62.100 0.237 0.000 1.012 146 T CB 1.363 70.508 68.868 0.461 0.000 0.936 146 T HN 0.519 nan 8.240 nan 0.000 0.457 147 A N 3.342 126.243 122.820 0.135 0.000 2.376 147 A HA 0.445 4.751 4.320 -0.023 0.000 0.298 147 A C 0.752 178.457 177.584 0.203 0.000 1.271 147 A CA -0.441 51.630 52.037 0.057 0.000 0.926 147 A CB -0.599 18.569 19.000 0.280 0.000 1.141 147 A HN 1.042 nan 8.150 nan 0.000 0.539 148 F N 1.539 121.322 119.950 -0.278 0.000 2.615 148 F HA -0.024 4.490 4.527 -0.022 0.000 0.297 148 F C 1.692 177.305 175.800 -0.311 0.000 1.124 148 F CA 0.715 58.494 58.000 -0.368 0.000 1.451 148 F CB 0.398 38.911 39.000 -0.812 0.000 1.103 148 F HN 0.641 nan 8.300 nan 0.000 0.569 149 T N -3.387 111.149 114.554 -0.031 0.000 2.926 149 T HA 0.258 4.594 4.350 -0.023 0.000 0.289 149 T C -0.559 174.199 174.700 0.096 0.000 1.054 149 T CA -1.134 60.998 62.100 0.052 0.000 1.015 149 T CB 1.888 70.794 68.868 0.063 0.000 1.167 149 T HN -0.281 nan 8.240 nan 0.000 0.526 150 D N 1.000 121.461 120.400 0.101 0.000 2.478 150 D HA 0.431 5.056 4.640 -0.023 0.000 0.234 150 D C -0.195 176.168 176.300 0.104 0.000 1.154 150 D CA 0.420 54.479 54.000 0.098 0.000 0.874 150 D CB 0.531 41.373 40.800 0.071 0.000 1.198 150 D HN 0.919 nan 8.370 nan 0.000 0.455 151 A N 2.085 124.973 122.820 0.114 0.000 2.375 151 A HA 0.524 4.829 4.320 -0.023 0.000 0.291 151 A C -0.455 177.140 177.584 0.019 0.000 1.160 151 A CA -0.869 51.235 52.037 0.112 0.000 0.747 151 A CB 0.427 19.581 19.000 0.256 0.000 1.170 151 A HN 0.622 nan 8.150 nan 0.000 0.458 152 N N 1.096 119.772 118.700 -0.040 0.000 2.629 152 N HA 0.554 5.280 4.740 -0.023 0.000 0.279 152 N C 0.491 175.898 175.510 -0.170 0.000 1.344 152 N CA -0.982 52.008 53.050 -0.099 0.000 0.789 152 N CB 0.685 39.117 38.487 -0.092 0.000 1.508 152 N HN 0.243 nan 8.380 nan 0.000 0.516 153 I N -0.443 119.966 120.570 -0.268 0.000 2.208 153 I HA -0.264 3.892 4.170 -0.023 0.000 0.245 153 I C 2.175 178.082 176.117 -0.350 0.000 1.097 153 I CA 1.788 62.789 61.300 -0.498 0.000 1.363 153 I CB -0.510 37.060 38.000 -0.716 0.000 1.051 153 I HN 0.796 nan 8.210 nan 0.000 0.413 154 A N 1.404 124.072 122.820 -0.253 0.000 2.067 154 A HA -0.175 4.131 4.320 -0.023 0.000 0.219 154 A C 1.680 179.086 177.584 -0.296 0.000 1.158 154 A CA 1.841 53.758 52.037 -0.200 0.000 0.661 154 A CB -0.593 18.323 19.000 -0.139 0.000 0.801 154 A HN 0.647 nan 8.150 nan 0.000 0.452 155 N N -1.474 117.003 118.700 -0.372 0.000 2.234 155 N HA 0.288 5.014 4.740 -0.023 0.000 0.227 155 N C 0.608 175.932 175.510 -0.311 0.000 1.151 155 N CA 0.599 53.211 53.050 -0.730 0.000 0.865 155 N CB -0.159 37.979 38.487 -0.583 0.000 1.066 155 N HN 0.703 nan 8.380 nan 0.000 0.515 156 G N 0.649 109.377 108.800 -0.121 0.000 2.255 156 G HA2 -0.240 3.706 3.960 -0.023 0.000 0.239 156 G HA3 -0.240 3.706 3.960 -0.023 0.000 0.239 156 G C 0.371 175.293 174.900 0.038 0.000 1.083 156 G CA -0.265 44.855 45.100 0.034 0.000 0.826 156 G HN 0.939 nan 8.290 nan 0.000 0.493 157 C N -0.452 118.852 119.300 0.007 0.000 2.745 157 C HA 0.684 5.130 4.460 -0.023 0.000 0.387 157 C C 1.656 176.518 174.990 -0.214 0.000 1.312 157 C CA -1.287 57.682 59.018 -0.082 0.000 2.204 157 C CB -0.164 27.515 27.740 -0.102 0.000 2.686 157 C HN 0.643 nan 8.230 nan 0.000 0.705 158 L N 2.487 123.373 121.223 -0.562 0.000 2.473 158 L HA 0.295 4.621 4.340 -0.023 0.000 0.268 158 L C 0.634 177.030 176.870 -0.790 0.000 1.215 158 L CA 0.551 54.901 54.840 -0.817 0.000 0.823 158 L CB 0.059 41.364 42.059 -1.258 0.000 1.099 158 L HN 0.919 nan 8.230 nan 0.000 0.483 159 Q N 1.030 120.277 119.800 -0.922 0.000 2.416 159 Q HA 0.643 4.969 4.340 -0.023 0.000 0.281 159 Q C -1.661 173.941 176.000 -0.663 0.000 1.067 159 Q CA -0.783 54.553 55.803 -0.778 0.000 0.809 159 Q CB 2.289 30.670 28.738 -0.594 0.000 1.418 159 Q HN 0.386 nan 8.270 nan 0.000 0.411 160 F N 0.658 120.513 119.950 -0.159 0.000 2.577 160 F HA 0.585 5.098 4.527 -0.024 0.000 0.318 160 F C -0.323 175.535 175.800 0.098 0.000 1.065 160 F CA -1.344 56.615 58.000 -0.067 0.000 0.929 160 F CB 2.149 40.896 39.000 -0.423 0.000 1.237 160 F HN 0.377 nan 8.300 nan 0.000 0.468 161 I N 3.853 124.623 120.570 0.334 0.000 2.330 161 I HA 0.286 4.442 4.170 -0.023 0.000 0.286 161 I C -2.474 173.758 176.117 0.193 0.000 1.025 161 I CA -2.127 59.255 61.300 0.137 0.000 1.197 161 I CB 1.062 39.008 38.000 -0.090 0.000 1.358 161 I HN 0.151 nan 8.210 nan 0.000 0.467 162 P HA 0.071 nan 4.420 nan 0.000 0.266 162 P C 0.883 178.249 177.300 0.109 0.000 1.195 162 P CA 0.487 63.747 63.100 0.266 0.000 0.768 162 P CB 0.666 32.524 31.700 0.263 0.000 0.838 163 G N 1.825 110.656 108.800 0.053 0.000 2.148 163 G HA2 -0.274 3.672 3.960 -0.023 0.000 0.254 163 G HA3 -0.274 3.672 3.960 -0.023 0.000 0.254 163 G C 0.683 175.585 174.900 0.005 0.000 0.981 163 G CA 0.637 45.735 45.100 -0.004 0.000 0.670 163 G HN 0.657 nan 8.290 nan 0.000 0.528 164 T N -1.543 113.035 114.554 0.040 0.000 3.086 164 T HA 0.227 4.563 4.350 -0.023 0.000 0.250 164 T C 1.946 176.666 174.700 0.034 0.000 1.074 164 T CA 1.017 63.143 62.100 0.043 0.000 0.988 164 T CB 0.294 69.211 68.868 0.082 0.000 0.988 164 T HN 0.575 nan 8.240 nan 0.000 0.530 165 Q N 1.663 121.472 119.800 0.014 0.000 2.436 165 Q HA -0.010 4.316 4.340 -0.023 0.000 0.209 165 Q C 0.722 176.656 176.000 -0.109 0.000 0.965 165 Q CA 0.947 56.741 55.803 -0.015 0.000 0.910 165 Q CB -0.521 28.208 28.738 -0.016 0.000 0.980 165 Q HN 0.466 nan 8.270 nan 0.000 0.491 166 N N 0.328 118.968 118.700 -0.100 0.000 2.236 166 N HA 0.055 4.781 4.740 -0.023 0.000 0.196 166 N C -0.543 174.904 175.510 -0.104 0.000 1.114 166 N CA 0.186 53.161 53.050 -0.125 0.000 0.859 166 N CB 1.039 39.461 38.487 -0.109 0.000 0.982 166 N HN 0.092 nan 8.380 nan 0.000 0.493 167 S N 0.851 116.503 115.700 -0.081 0.000 2.736 167 S HA 0.398 4.854 4.470 -0.023 0.000 0.285 167 S C -0.804 173.740 174.600 -0.094 0.000 1.163 167 S CA -0.654 57.490 58.200 -0.093 0.000 1.025 167 S CB 0.538 63.683 63.200 -0.092 0.000 1.030 167 S HN -0.107 nan 8.310 nan 0.000 0.486 168 M N 4.403 123.941 119.600 -0.104 0.000 2.185 168 M HA 0.313 4.779 4.480 -0.023 0.000 0.357 168 M C 0.676 176.826 176.300 -0.251 0.000 1.260 168 M CA -0.004 55.242 55.300 -0.090 0.000 1.124 168 M CB 0.560 33.133 32.600 -0.045 0.000 1.600 168 M HN 0.639 nan 8.290 nan 0.000 0.467 169 N N 2.182 120.645 118.700 -0.396 0.000 2.236 169 N HA 0.092 4.818 4.740 -0.023 0.000 0.196 169 N C -0.972 173.936 175.510 -1.003 0.000 1.114 169 N CA 0.372 52.837 53.050 -0.975 0.000 0.859 169 N CB 0.642 38.147 38.487 -1.636 0.000 0.982 169 N HN 0.501 nan 8.380 nan 0.000 0.493 170 Y N -0.117 120.071 120.300 -0.186 0.000 2.536 170 Y HA 0.362 4.898 4.550 -0.023 0.000 0.347 170 Y C -0.405 175.444 175.900 -0.086 0.000 1.000 170 Y CA -1.322 56.728 58.100 -0.084 0.000 1.051 170 Y CB 1.638 40.151 38.460 0.088 0.000 1.259 170 Y HN -0.236 nan 8.280 nan 0.000 0.468 171 D N 1.327 121.759 120.400 0.054 0.000 2.462 171 D HA 0.214 4.839 4.640 -0.023 0.000 0.245 171 D C -0.211 176.077 176.300 -0.019 0.000 1.122 171 D CA -0.370 53.628 54.000 -0.003 0.000 0.864 171 D CB 1.057 41.835 40.800 -0.036 0.000 1.098 171 D HN 0.717 nan 8.370 nan 0.000 0.541 172 E N 1.189 121.383 120.200 -0.011 0.000 2.511 172 E HA -0.040 4.296 4.350 -0.023 0.000 0.196 172 E C 1.352 177.933 176.600 -0.031 0.000 1.066 172 E CA 0.499 56.876 56.400 -0.039 0.000 0.871 172 E CB 0.322 30.022 29.700 0.000 0.000 0.863 172 E HN 0.572 nan 8.360 nan 0.000 0.520 173 T N -1.829 112.712 114.554 -0.022 0.000 3.067 173 T HA 0.055 4.391 4.350 -0.023 0.000 0.257 173 T C 0.854 175.539 174.700 -0.026 0.000 1.105 173 T CA -0.136 61.954 62.100 -0.016 0.000 1.104 173 T CB 0.122 68.984 68.868 -0.010 0.000 0.925 173 T HN -0.122 nan 8.240 nan 0.000 0.498 174 K N 1.385 121.762 120.400 -0.038 0.000 2.276 174 K HA 0.365 4.671 4.320 -0.023 0.000 0.259 174 K C 0.154 176.718 176.600 -0.060 0.000 1.001 174 K CA -0.534 55.729 56.287 -0.041 0.000 0.927 174 K CB 0.455 32.929 32.500 -0.043 0.000 0.969 174 K HN 0.067 nan 8.250 nan 0.000 0.490 175 R N 1.499 121.972 120.500 -0.044 0.000 2.787 175 R HA 0.476 4.802 4.340 -0.023 0.000 0.271 175 R C -0.124 176.151 176.300 -0.043 0.000 0.993 175 R CA -0.735 55.339 56.100 -0.044 0.000 0.993 175 R CB 1.369 31.669 30.300 0.000 0.000 1.155 175 R HN 0.747 nan 8.270 nan 0.000 0.486 176 M N -1.240 118.337 119.600 -0.038 0.000 2.464 176 M HA 0.493 4.959 4.480 -0.023 0.000 0.308 176 M C -0.609 175.839 176.300 0.248 0.000 1.127 176 M CA -0.783 54.544 55.300 0.044 0.000 0.913 176 M CB 2.082 34.647 32.600 -0.058 0.000 1.689 176 M HN 0.151 nan 8.290 nan 0.000 0.445 177 T N 1.951 116.647 114.554 0.236 0.000 2.832 177 T HA 0.186 4.522 4.350 -0.023 0.000 0.296 177 T C -0.998 173.836 174.700 0.225 0.000 0.968 177 T CA 0.046 62.275 62.100 0.216 0.000 1.107 177 T CB 0.122 69.052 68.868 0.105 0.000 0.916 177 T HN 0.525 nan 8.240 nan 0.000 0.517 178 Y N 4.136 124.404 120.300 -0.053 0.000 2.486 178 Y HA 0.267 4.803 4.550 -0.024 0.000 0.348 178 Y C 0.541 176.329 175.900 -0.186 0.000 1.000 178 Y CA -1.030 56.814 58.100 -0.426 0.000 1.253 178 Y CB 0.055 38.219 38.460 -0.493 0.000 1.140 178 Y HN 0.708 nan 8.280 nan 0.000 0.526 179 E N 7.187 127.041 120.200 -0.577 0.000 3.011 179 E HA 0.224 4.560 4.350 -0.023 0.000 0.315 179 E C -2.821 173.539 176.600 -0.400 0.000 1.176 179 E CA -1.851 54.312 56.400 -0.395 0.000 0.819 179 E CB 1.137 30.743 29.700 -0.156 0.000 1.508 179 E HN 0.334 nan 8.360 nan 0.000 0.381 180 P HA -0.277 nan 4.420 nan 0.000 0.214 180 P C 1.131 178.334 177.300 -0.162 0.000 1.163 180 P CA 1.754 64.649 63.100 -0.341 0.000 0.889 180 P CB -0.006 31.510 31.700 -0.307 0.000 0.790 181 D N 0.672 120.991 120.400 -0.135 0.000 2.600 181 D HA -0.311 4.315 4.640 -0.023 0.000 0.194 181 D C 1.762 178.026 176.300 -0.060 0.000 1.040 181 D CA 2.368 56.322 54.000 -0.077 0.000 0.871 181 D CB -1.243 39.516 40.800 -0.068 0.000 0.973 181 D HN 0.212 nan 8.370 nan 0.000 0.470 182 A N 0.844 123.623 122.820 -0.068 0.000 1.929 182 A HA -0.086 4.219 4.320 -0.023 0.000 0.216 182 A C 1.347 178.914 177.584 -0.029 0.000 1.176 182 A CA 0.916 52.929 52.037 -0.040 0.000 0.628 182 A CB -0.642 18.337 19.000 -0.035 0.000 0.816 182 A HN 0.367 nan 8.150 nan 0.000 0.444 183 N N 1.037 119.710 118.700 -0.047 0.000 3.298 183 N HA 0.187 4.913 4.740 -0.023 0.000 0.292 183 N C -0.827 174.675 175.510 -0.012 0.000 1.271 183 N CA -0.202 52.838 53.050 -0.016 0.000 1.184 183 N CB 0.007 38.492 38.487 -0.005 0.000 1.452 183 N HN 0.347 nan 8.380 nan 0.000 0.534 184 N N 0.178 118.874 118.700 -0.006 0.000 2.531 184 N HA 0.158 4.883 4.740 -0.023 0.000 0.268 184 N C -0.677 174.839 175.510 0.010 0.000 1.023 184 N CA -0.337 52.715 53.050 0.002 0.000 0.896 184 N CB 0.713 39.199 38.487 -0.002 0.000 1.233 184 N HN 0.034 nan 8.380 nan 0.000 0.512 185 S N 0.568 116.276 115.700 0.013 0.000 3.581 185 S HA -0.140 4.315 4.470 -0.023 0.000 0.354 185 S C -0.082 174.529 174.600 0.020 0.000 1.059 185 S CA 0.533 58.743 58.200 0.018 0.000 1.060 185 S CB -1.458 61.755 63.200 0.022 0.000 0.908 185 S HN 0.493 nan 8.310 nan 0.000 0.475 186 V N 1.657 121.584 119.914 0.021 0.000 2.540 186 V HA 0.024 4.130 4.120 -0.023 0.000 0.297 186 V C 0.927 177.039 176.094 0.030 0.000 1.024 186 V CA 0.027 62.343 62.300 0.027 0.000 1.105 186 V CB 0.954 32.797 31.823 0.034 0.000 0.938 186 V HN 0.326 nan 8.190 nan 0.000 0.482 187 V N 6.911 126.843 119.914 0.029 0.000 2.455 187 V HA 0.239 4.345 4.120 -0.023 0.000 0.273 187 V C 0.339 176.455 176.094 0.038 0.000 1.045 187 V CA -0.284 62.035 62.300 0.031 0.000 0.976 187 V CB 0.722 32.561 31.823 0.027 0.000 0.993 187 V HN 0.842 nan 8.190 nan 0.000 0.475 188 K N 3.865 124.292 120.400 0.045 0.000 2.535 188 K HA 0.368 4.674 4.320 -0.023 0.000 0.253 188 K C -0.707 175.927 176.600 0.056 0.000 0.953 188 K CA -0.750 55.572 56.287 0.057 0.000 0.863 188 K CB 1.348 33.898 32.500 0.082 0.000 1.111 188 K HN 0.652 nan 8.250 nan 0.000 0.431 189 D N 2.200 122.622 120.400 0.037 0.000 2.689 189 D HA -0.192 4.434 4.640 -0.023 0.000 0.237 189 D C 0.856 177.176 176.300 0.034 0.000 1.148 189 D CA 1.876 55.891 54.000 0.025 0.000 0.656 189 D CB -1.088 39.723 40.800 0.018 0.000 1.050 189 D HN 1.110 nan 8.370 nan 0.000 0.426 190 G N -2.295 106.524 108.800 0.032 0.000 2.162 190 G HA2 -0.262 3.684 3.960 -0.023 0.000 0.260 190 G HA3 -0.262 3.684 3.960 -0.023 0.000 0.260 190 G C 0.269 175.194 174.900 0.042 0.000 0.976 190 G CA 0.361 45.481 45.100 0.034 0.000 0.655 190 G HN 0.710 nan 8.290 nan 0.000 0.533 191 V N 0.545 120.487 119.914 0.046 0.000 2.588 191 V HA 0.500 4.606 4.120 -0.023 0.000 0.304 191 V C 0.666 176.779 176.094 0.031 0.000 1.042 191 V CA -1.242 61.084 62.300 0.043 0.000 0.877 191 V CB 1.767 33.613 31.823 0.040 0.000 0.996 191 V HN 0.356 nan 8.190 nan 0.000 0.425 192 R N 4.282 124.799 120.500 0.029 0.000 2.404 192 R HA 0.466 4.792 4.340 -0.023 0.000 0.315 192 R C -0.285 176.015 176.300 0.001 0.000 1.032 192 R CA 0.094 56.207 56.100 0.022 0.000 0.992 192 R CB 0.342 30.659 30.300 0.029 0.000 0.959 192 R HN 0.594 nan 8.270 nan 0.000 0.428 193 R N 1.016 121.515 120.500 -0.002 0.000 2.740 193 R HA 0.615 4.941 4.340 -0.023 0.000 0.273 193 R C -0.513 175.780 176.300 -0.011 0.000 0.998 193 R CA -0.913 55.169 56.100 -0.030 0.000 0.900 193 R CB 2.592 32.870 30.300 -0.038 0.000 1.223 193 R HN 0.746 nan 8.270 nan 0.000 0.466 194 G N 0.327 109.098 108.800 -0.048 0.000 2.663 194 G HA2 0.524 4.470 3.960 -0.023 0.000 0.299 194 G HA3 0.524 4.470 3.960 -0.023 0.000 0.299 194 G C -1.966 172.903 174.900 -0.051 0.000 1.372 194 G CA -0.435 44.662 45.100 -0.005 0.000 0.781 194 G HN 0.370 nan 8.290 nan 0.000 0.491 195 F N 1.168 121.048 119.950 -0.118 0.000 2.523 195 F HA 0.444 4.958 4.527 -0.022 0.000 0.322 195 F C 0.089 176.024 175.800 0.225 0.000 1.361 195 F CA -1.322 56.607 58.000 -0.117 0.000 1.151 195 F CB -0.313 38.821 39.000 0.223 0.000 1.391 195 F HN 0.409 nan 8.300 nan 0.000 0.566 196 F N 1.091 121.167 119.950 0.210 0.000 3.091 196 F HA -0.204 4.308 4.527 -0.024 0.000 0.288 196 F C 1.390 177.414 175.800 0.374 0.000 0.907 196 F CA 0.774 58.928 58.000 0.258 0.000 1.028 196 F CB -1.557 37.570 39.000 0.211 0.000 1.022 196 F HN 0.590 nan 8.300 nan 0.000 0.665 197 G N -2.703 106.247 108.800 0.249 0.000 2.253 197 G HA2 -0.274 3.672 3.960 -0.023 0.000 0.209 197 G HA3 -0.274 3.672 3.960 -0.023 0.000 0.209 197 G C 0.022 174.836 174.900 -0.144 0.000 0.997 197 G CA -0.171 44.879 45.100 -0.083 0.000 0.640 197 G HN 0.501 nan 8.290 nan 0.000 0.496 198 Y N 0.692 121.160 120.300 0.281 0.000 2.480 198 Y HA 0.646 5.182 4.550 -0.024 0.000 0.323 198 Y C 0.072 176.107 175.900 0.224 0.000 1.267 198 Y CA -0.410 57.845 58.100 0.258 0.000 1.336 198 Y CB 1.139 39.825 38.460 0.376 0.000 1.361 198 Y HN 0.032 nan 8.280 nan 0.000 0.518 199 D N -0.233 120.375 120.400 0.346 0.000 2.454 199 D HA 0.082 4.708 4.640 -0.023 0.000 0.247 199 D C -0.239 176.164 176.300 0.172 0.000 1.129 199 D CA -0.445 53.693 54.000 0.229 0.000 0.877 199 D CB 0.188 41.080 40.800 0.153 0.000 1.082 199 D HN 0.513 nan 8.370 nan 0.000 0.537 200 Y N 3.314 123.611 120.300 -0.005 0.000 2.497 200 Y HA -0.051 4.484 4.550 -0.024 0.000 0.292 200 Y C 1.959 177.875 175.900 0.027 0.000 1.137 200 Y CA 1.187 59.170 58.100 -0.195 0.000 1.285 200 Y CB 0.273 38.423 38.460 -0.517 0.000 0.991 200 Y HN 0.385 nan 8.280 nan 0.000 0.556 201 R N -0.292 120.372 120.500 0.274 0.000 2.159 201 R HA -0.222 4.103 4.340 -0.023 0.000 0.237 201 R C 1.984 178.404 176.300 0.200 0.000 1.131 201 R CA 1.533 57.818 56.100 0.310 0.000 0.982 201 R CB -0.299 30.141 30.300 0.234 0.000 0.868 201 R HN 0.525 nan 8.270 nan 0.000 0.453 202 Q N 0.301 120.160 119.800 0.099 0.000 2.291 202 Q HA -0.099 4.227 4.340 -0.023 0.000 0.206 202 Q C 1.595 177.599 176.000 0.007 0.000 0.976 202 Q CA 0.888 56.718 55.803 0.044 0.000 0.875 202 Q CB 0.069 28.821 28.738 0.022 0.000 0.927 202 Q HN 0.427 nan 8.270 nan 0.000 0.450 203 L N 0.446 121.655 121.223 -0.023 0.000 2.592 203 L HA 0.054 4.380 4.340 -0.023 0.000 0.227 203 L C 0.451 177.403 176.870 0.137 0.000 1.127 203 L CA -0.121 54.701 54.840 -0.030 0.000 0.884 203 L CB 0.057 41.937 42.059 -0.299 0.000 1.065 203 L HN 0.146 nan 8.230 nan 0.000 0.457 204 Q N 0.456 120.367 119.800 0.184 0.000 2.286 204 Q HA -0.002 4.324 4.340 -0.023 0.000 0.290 204 Q C 1.240 177.189 176.000 -0.084 0.000 1.049 204 Q CA 0.012 55.815 55.803 0.000 0.000 0.923 204 Q CB 1.331 30.135 28.738 0.111 0.000 1.183 204 Q HN 0.327 nan 8.270 nan 0.000 0.383 205 I N 0.740 121.176 120.570 -0.224 0.000 2.163 205 I HA -0.219 3.937 4.170 -0.023 0.000 0.243 205 I C 0.917 176.959 176.117 -0.125 0.000 1.085 205 I CA 1.066 62.256 61.300 -0.183 0.000 1.347 205 I CB 0.046 37.889 38.000 -0.261 0.000 1.044 205 I HN 0.627 nan 8.210 nan 0.000 0.408 206 D N 0.350 120.671 120.400 -0.131 0.000 2.381 206 D HA 0.045 4.671 4.640 -0.023 0.000 0.235 206 D C 0.752 177.096 176.300 0.074 0.000 1.068 206 D CA -0.217 53.772 54.000 -0.019 0.000 0.832 206 D CB 1.516 42.315 40.800 -0.003 0.000 1.101 206 D HN 0.153 nan 8.370 nan 0.000 0.515 207 E N 3.029 123.265 120.200 0.061 0.000 2.160 207 E HA -0.223 4.113 4.350 -0.023 0.000 0.195 207 E C 0.505 177.167 176.600 0.103 0.000 0.991 207 E CA 1.010 57.459 56.400 0.082 0.000 0.810 207 E CB 0.297 30.027 29.700 0.051 0.000 0.742 207 E HN 0.338 nan 8.360 nan 0.000 0.466 208 N N -0.304 118.455 118.700 0.098 0.000 2.422 208 N HA -0.024 4.702 4.740 -0.023 0.000 0.181 208 N C -0.206 175.365 175.510 0.101 0.000 1.080 208 N CA 0.149 53.245 53.050 0.078 0.000 0.893 208 N CB -0.177 38.340 38.487 0.050 0.000 0.973 208 N HN 0.230 nan 8.380 nan 0.000 0.456 209 W N 2.731 123.998 121.300 -0.054 0.000 2.148 209 W HA 0.119 4.765 4.660 -0.024 0.000 0.347 209 W C -0.212 176.266 176.519 -0.068 0.000 1.288 209 W CA 0.278 57.578 57.345 -0.076 0.000 1.252 209 W CB 0.599 29.992 29.460 -0.111 0.000 1.156 209 W HN -0.306 nan 8.180 nan 0.000 0.580 210 K N 5.287 125.030 120.400 -1.095 0.000 2.426 210 K HA 0.372 4.678 4.320 -0.023 0.000 0.251 210 K C -2.504 172.990 176.600 -1.843 0.000 0.941 210 K CA -2.090 53.515 56.287 -1.135 0.000 0.808 210 K CB 1.143 33.315 32.500 -0.547 0.000 1.265 210 K HN 0.223 nan 8.250 nan 0.000 0.432 211 P HA -0.052 nan 4.420 nan 0.000 0.266 211 P C -0.253 176.591 177.300 -0.761 0.000 1.193 211 P CA 0.061 62.527 63.100 -1.057 0.000 0.770 211 P CB 0.385 31.501 31.700 -0.974 0.000 0.836 212 D N 1.662 121.732 120.400 -0.551 0.000 2.671 212 D HA -0.038 4.588 4.640 -0.023 0.000 0.228 212 D C 1.115 177.177 176.300 -0.396 0.000 1.102 212 D CA 0.254 54.029 54.000 -0.376 0.000 1.044 212 D CB -0.535 40.135 40.800 -0.216 0.000 1.113 212 D HN 0.343 nan 8.370 nan 0.000 0.480 213 E N 1.248 121.190 120.200 -0.430 0.000 2.268 213 E HA -0.167 4.169 4.350 -0.023 0.000 0.195 213 E C 1.762 178.286 176.600 -0.126 0.000 0.995 213 E CA 0.740 56.948 56.400 -0.319 0.000 0.836 213 E CB 0.141 29.741 29.700 -0.166 0.000 0.763 213 E HN 0.479 nan 8.360 nan 0.000 0.491 214 A N 0.068 122.817 122.820 -0.118 0.000 2.070 214 A HA -0.106 4.200 4.320 -0.023 0.000 0.220 214 A C 2.134 179.694 177.584 -0.040 0.000 1.159 214 A CA 1.480 53.482 52.037 -0.058 0.000 0.656 214 A CB -0.134 18.830 19.000 -0.061 0.000 0.800 214 A HN 0.194 nan 8.150 nan 0.000 0.453 215 S N -0.632 115.027 115.700 -0.067 0.000 2.556 215 S HA 0.456 4.912 4.470 -0.023 0.000 0.216 215 S C 0.943 175.544 174.600 0.001 0.000 0.970 215 S CA 0.168 58.349 58.200 -0.031 0.000 0.912 215 S CB -0.205 62.970 63.200 -0.042 0.000 0.790 215 S HN 0.740 nan 8.310 nan 0.000 0.504 216 A N 2.097 124.915 122.820 -0.004 0.000 2.531 216 A HA 0.429 4.735 4.320 -0.023 0.000 0.236 216 A C 0.336 177.972 177.584 0.086 0.000 1.062 216 A CA -0.176 51.911 52.037 0.082 0.000 0.760 216 A CB 0.044 19.164 19.000 0.199 0.000 0.995 216 A HN 0.503 nan 8.150 nan 0.000 0.501 217 V N 0.197 120.156 119.914 0.076 0.000 2.680 217 V HA 0.813 4.919 4.120 -0.023 0.000 0.309 217 V C -2.727 173.335 176.094 -0.053 0.000 1.052 217 V CA -2.401 59.924 62.300 0.042 0.000 0.908 217 V CB 1.835 33.702 31.823 0.072 0.000 1.001 217 V HN 0.792 nan 8.190 nan 0.000 0.431 218 P HA 0.446 nan 4.420 nan 0.000 0.276 218 P C -0.918 176.263 177.300 -0.198 0.000 1.244 218 P CA -0.481 62.601 63.100 -0.030 0.000 0.801 218 P CB 1.354 33.080 31.700 0.044 0.000 1.006 219 M N 2.189 121.597 119.600 -0.320 0.000 2.236 219 M HA 0.191 4.657 4.480 -0.023 0.000 0.228 219 M C -0.965 175.206 176.300 -0.214 0.000 0.906 219 M CA -0.758 54.349 55.300 -0.321 0.000 0.761 219 M CB 0.111 32.372 32.600 -0.566 0.000 1.439 219 M HN 0.077 nan 8.290 nan 0.000 0.394 220 Q N 2.867 122.594 119.800 -0.122 0.000 2.327 220 Q HA 0.645 4.971 4.340 -0.023 0.000 0.254 220 Q C -0.940 175.046 176.000 -0.023 0.000 0.952 220 Q CA 0.445 56.204 55.803 -0.073 0.000 0.884 220 Q CB 0.474 29.172 28.738 -0.066 0.000 1.224 220 Q HN 0.760 nan 8.270 nan 0.000 0.422 221 M N 1.259 120.877 119.600 0.030 0.000 2.531 221 M HA 0.430 4.896 4.480 -0.023 0.000 0.286 221 M C -0.592 175.768 176.300 0.100 0.000 1.232 221 M CA -0.894 54.456 55.300 0.083 0.000 0.877 221 M CB 2.935 35.640 32.600 0.175 0.000 1.726 221 M HN 0.610 nan 8.290 nan 0.000 0.463 222 K N 1.090 121.549 120.400 0.098 0.000 2.098 222 K HA 0.811 5.117 4.320 -0.023 0.000 0.261 222 K C -0.288 176.398 176.600 0.144 0.000 0.987 222 K CA -0.770 55.578 56.287 0.102 0.000 0.916 222 K CB 1.359 33.907 32.500 0.080 0.000 1.039 222 K HN 0.711 nan 8.250 nan 0.000 0.455 223 A N 1.093 123.995 122.820 0.137 0.000 2.584 223 A HA 0.313 4.619 4.320 -0.023 0.000 0.239 223 A C 1.287 178.992 177.584 0.200 0.000 1.043 223 A CA 0.947 53.080 52.037 0.159 0.000 0.756 223 A CB -1.241 17.833 19.000 0.123 0.000 0.963 223 A HN 1.273 nan 8.150 nan 0.000 0.511 224 G N 1.378 110.349 108.800 0.285 0.000 2.194 224 G HA2 -0.201 3.745 3.960 -0.023 0.000 0.236 224 G HA3 -0.201 3.745 3.960 -0.023 0.000 0.236 224 G C 0.235 175.363 174.900 0.381 0.000 0.987 224 G CA 0.446 45.786 45.100 0.400 0.000 0.635 224 G HN 0.937 nan 8.290 nan 0.000 0.520 225 Q N -0.381 119.602 119.800 0.305 0.000 2.260 225 Q HA 0.677 5.003 4.340 -0.023 0.000 0.238 225 Q C -0.042 176.208 176.000 0.418 0.000 0.948 225 Q CA -0.329 55.624 55.803 0.251 0.000 0.895 225 Q CB 0.972 29.786 28.738 0.127 0.000 1.218 225 Q HN 0.693 nan 8.270 nan 0.000 0.470 226 F N -0.911 119.208 119.950 0.282 0.000 2.613 226 F HA 0.778 5.291 4.527 -0.024 0.000 0.314 226 F C -1.307 174.702 175.800 0.348 0.000 1.075 226 F CA -1.469 56.737 58.000 0.342 0.000 0.945 226 F CB 0.938 40.119 39.000 0.302 0.000 1.310 226 F HN 0.377 nan 8.300 nan 0.000 0.467 227 I N 2.497 123.419 120.570 0.586 0.000 2.608 227 I HA 0.622 4.778 4.170 -0.023 0.000 0.295 227 I C -1.377 175.116 176.117 0.628 0.000 1.049 227 I CA -1.241 60.355 61.300 0.492 0.000 1.063 227 I CB 1.841 40.107 38.000 0.444 0.000 1.248 227 I HN 0.640 nan 8.210 nan 0.000 0.424 228 I N 8.278 129.174 120.570 0.543 0.000 2.378 228 I HA 0.517 4.673 4.170 -0.023 0.000 0.291 228 I C -1.095 175.305 176.117 0.471 0.000 0.992 228 I CA -0.621 60.901 61.300 0.370 0.000 1.154 228 I CB 1.094 39.216 38.000 0.203 0.000 1.315 228 I HN 0.539 nan 8.210 nan 0.000 0.448 229 F N 2.589 122.634 119.950 0.157 0.000 2.654 229 F HA 0.541 5.054 4.527 -0.024 0.000 0.308 229 F C -1.543 174.322 175.800 0.109 0.000 1.108 229 F CA -1.353 56.725 58.000 0.130 0.000 0.957 229 F CB 0.686 39.556 39.000 -0.217 0.000 1.309 229 F HN 0.268 nan 8.300 nan 0.000 0.446 230 W N 2.131 123.601 121.300 0.283 0.000 2.216 230 W HA 0.354 5.001 4.660 -0.023 0.000 0.326 230 W C 1.589 178.215 176.519 0.179 0.000 1.319 230 W CA 0.254 57.712 57.345 0.187 0.000 1.213 230 W CB 1.693 31.238 29.460 0.142 0.000 1.171 230 W HN 0.806 nan 8.180 nan 0.000 0.557 231 S N -0.547 115.456 115.700 0.505 0.000 2.474 231 S HA -0.204 4.252 4.470 -0.023 0.000 0.235 231 S C 1.526 176.401 174.600 0.460 0.000 0.997 231 S CA 1.459 59.939 58.200 0.466 0.000 0.949 231 S CB -0.796 62.781 63.200 0.629 0.000 0.766 231 S HN 0.636 nan 8.310 nan 0.000 0.517 232 T N -0.283 114.507 114.554 0.394 0.000 3.085 232 T HA 0.242 4.578 4.350 -0.023 0.000 0.263 232 T C 0.509 175.351 174.700 0.236 0.000 1.127 232 T CA -0.240 62.000 62.100 0.234 0.000 1.103 232 T CB -0.589 68.310 68.868 0.052 0.000 0.921 232 T HN 0.331 nan 8.240 nan 0.000 0.510 233 L N 2.463 123.881 121.223 0.325 0.000 2.426 233 L HA 0.314 4.640 4.340 -0.023 0.000 0.271 233 L C 0.298 177.395 176.870 0.378 0.000 1.169 233 L CA -0.339 54.674 54.840 0.287 0.000 0.836 233 L CB 0.158 42.364 42.059 0.245 0.000 1.112 233 L HN 0.137 nan 8.230 nan 0.000 0.465 234 M N 6.545 126.330 119.600 0.308 0.000 2.356 234 M HA 0.141 4.607 4.480 -0.023 0.000 0.348 234 M C -0.194 176.427 176.300 0.535 0.000 1.595 234 M CA 0.570 56.091 55.300 0.368 0.000 1.095 234 M CB -0.962 31.787 32.600 0.249 0.000 1.963 234 M HN 0.724 nan 8.290 nan 0.000 0.459 235 H N 1.257 120.481 119.070 0.257 0.000 2.985 235 H HA 0.926 5.467 4.556 -0.024 0.000 0.360 235 H C -1.706 173.424 175.328 -0.330 0.000 1.221 235 H CA -0.998 55.084 56.048 0.058 0.000 1.121 235 H CB 1.322 31.052 29.762 -0.053 0.000 1.854 235 H HN 0.659 nan 8.280 nan 0.000 0.551 236 A N 0.861 123.294 122.820 -0.645 0.000 2.483 236 A HA 0.631 4.937 4.320 -0.023 0.000 0.306 236 A C -1.147 176.016 177.584 -0.702 0.000 1.137 236 A CA -0.135 51.383 52.037 -0.864 0.000 0.626 236 A CB 1.007 18.875 19.000 -1.887 0.000 1.352 236 A HN 1.335 nan 8.150 nan 0.000 0.508 237 S N -1.089 114.248 115.700 -0.605 0.000 2.595 237 S HA 0.774 5.230 4.470 -0.023 0.000 0.281 237 S C -0.967 173.374 174.600 -0.432 0.000 1.117 237 S CA -0.538 57.383 58.200 -0.465 0.000 0.873 237 S CB 0.708 63.768 63.200 -0.235 0.000 1.108 237 S HN 0.806 nan 8.310 nan 0.000 0.477 238 Y N 1.468 121.620 120.300 -0.247 0.000 2.385 238 Y HA 0.363 4.898 4.550 -0.024 0.000 0.346 238 Y C -1.937 173.905 175.900 -0.097 0.000 1.270 238 Y CA -1.289 56.715 58.100 -0.160 0.000 1.472 238 Y CB 0.161 38.540 38.460 -0.134 0.000 1.354 238 Y HN 0.490 nan 8.280 nan 0.000 0.611 239 P HA -0.026 nan 4.420 nan 0.000 0.272 239 P C -0.840 176.547 177.300 0.145 0.000 1.230 239 P CA 0.029 63.194 63.100 0.107 0.000 0.788 239 P CB 0.449 32.204 31.700 0.092 0.000 0.949 240 H N 1.400 120.507 119.070 0.063 0.000 2.705 240 H HA 0.136 4.678 4.556 -0.024 0.000 0.291 240 H C 1.043 176.402 175.328 0.053 0.000 1.085 240 H CA 0.125 56.210 56.048 0.061 0.000 1.357 240 H CB 0.540 30.347 29.762 0.075 0.000 1.419 240 H HN 0.321 nan 8.280 nan 0.000 0.462 241 S N 2.825 118.695 115.700 0.283 0.000 2.447 241 S HA -0.021 4.435 4.470 -0.023 0.000 0.233 241 S C 1.701 176.436 174.600 0.225 0.000 1.006 241 S CA 0.583 58.896 58.200 0.189 0.000 0.957 241 S CB -0.124 63.127 63.200 0.085 0.000 0.773 241 S HN 0.944 nan 8.310 nan 0.000 0.507 242 G N 0.685 109.738 108.800 0.421 0.000 2.179 242 G HA2 -0.323 3.623 3.960 -0.023 0.000 0.260 242 G HA3 -0.323 3.623 3.960 -0.023 0.000 0.260 242 G C 0.515 175.520 174.900 0.175 0.000 0.977 242 G CA 0.594 45.819 45.100 0.209 0.000 0.641 242 G HN 0.508 nan 8.290 nan 0.000 0.533 243 E N 0.653 120.949 120.200 0.159 0.000 2.085 243 E HA 0.044 4.380 4.350 -0.023 0.000 0.194 243 E C 1.785 178.448 176.600 0.106 0.000 0.994 243 E CA 1.236 57.693 56.400 0.095 0.000 0.801 243 E CB -0.068 29.663 29.700 0.052 0.000 0.743 243 E HN 0.559 nan 8.360 nan 0.000 0.453 244 S N -0.346 115.449 115.700 0.158 0.000 2.562 244 S HA 0.088 4.544 4.470 -0.023 0.000 0.275 244 S C 0.390 175.115 174.600 0.209 0.000 1.281 244 S CA -0.422 57.877 58.200 0.164 0.000 1.045 244 S CB 0.872 64.159 63.200 0.146 0.000 0.962 244 S HN 0.132 nan 8.310 nan 0.000 0.503 245 Q N 1.647 121.528 119.800 0.134 0.000 2.320 245 Q HA 0.156 4.482 4.340 -0.023 0.000 0.201 245 Q C -0.395 175.681 176.000 0.127 0.000 0.910 245 Q CA 0.214 56.080 55.803 0.105 0.000 0.946 245 Q CB 0.299 29.080 28.738 0.071 0.000 1.062 245 Q HN 0.582 nan 8.270 nan 0.000 0.503 246 E N 1.478 121.785 120.200 0.178 0.000 2.216 246 E HA 0.195 4.531 4.350 -0.023 0.000 0.279 246 E C -0.115 176.654 176.600 0.281 0.000 0.997 246 E CA -0.549 55.967 56.400 0.194 0.000 0.817 246 E CB 0.989 30.789 29.700 0.166 0.000 1.096 246 E HN 0.142 nan 8.360 nan 0.000 0.393 247 M N 1.126 120.867 119.600 0.235 0.000 2.226 247 M HA 0.299 4.765 4.480 -0.023 0.000 0.324 247 M C 0.297 176.722 176.300 0.209 0.000 1.112 247 M CA 0.017 55.442 55.300 0.209 0.000 1.176 247 M CB 0.768 33.432 32.600 0.108 0.000 1.430 247 M HN 0.105 nan 8.290 nan 0.000 0.462 248 R N 2.639 123.255 120.500 0.194 0.000 2.368 248 R HA 0.626 4.952 4.340 -0.023 0.000 0.302 248 R C -1.904 174.425 176.300 0.048 0.000 1.002 248 R CA -0.449 55.731 56.100 0.134 0.000 0.929 248 R CB 1.178 31.578 30.300 0.167 0.000 1.073 248 R HN 0.961 nan 8.270 nan 0.000 0.464 249 M N 2.995 122.570 119.600 -0.042 0.000 2.197 249 M HA 0.444 4.910 4.480 -0.023 0.000 0.301 249 M C -1.061 175.018 176.300 -0.368 0.000 0.987 249 M CA -0.383 54.807 55.300 -0.184 0.000 0.921 249 M CB 2.060 34.414 32.600 -0.410 0.000 1.569 249 M HN 0.643 nan 8.290 nan 0.000 0.431 250 G N 3.149 111.685 108.800 -0.439 0.000 2.417 250 G HA2 0.655 4.601 3.960 -0.023 0.000 0.334 250 G HA3 0.655 4.601 3.960 -0.023 0.000 0.334 250 G C -2.035 172.319 174.900 -0.910 0.000 1.150 250 G CA -0.418 43.960 45.100 -1.203 0.000 0.923 250 G HN 0.647 nan 8.290 nan 0.000 0.485 251 F N 2.240 121.363 119.950 -1.378 0.000 2.496 251 F HA 0.660 5.174 4.527 -0.021 0.000 0.341 251 F C 0.138 175.500 175.800 -0.730 0.000 1.134 251 F CA -1.154 56.112 58.000 -1.223 0.000 0.968 251 F CB 1.437 39.294 39.000 -1.905 0.000 1.205 251 F HN 0.645 nan 8.300 nan 0.000 0.436 252 A N 4.154 126.441 122.820 -0.888 0.000 2.289 252 A HA 0.633 4.939 4.320 -0.023 0.000 0.298 252 A C -0.512 176.545 177.584 -0.877 0.000 1.208 252 A CA -0.187 51.546 52.037 -0.507 0.000 0.845 252 A CB 0.161 19.174 19.000 0.022 0.000 1.125 252 A HN 0.838 nan 8.150 nan 0.000 0.517 253 S N 2.975 118.321 115.700 -0.589 0.000 2.473 253 S HA 0.724 5.180 4.470 -0.023 0.000 0.307 253 S C -0.467 173.757 174.600 -0.627 0.000 1.094 253 S CA -0.913 56.872 58.200 -0.691 0.000 1.070 253 S CB 1.346 64.238 63.200 -0.513 0.000 1.019 253 S HN 0.690 nan 8.310 nan 0.000 0.480 254 R N 1.688 121.650 120.500 -0.897 0.000 2.494 254 R HA 0.508 4.834 4.340 -0.023 0.000 0.305 254 R C -1.566 174.316 176.300 -0.697 0.000 0.959 254 R CA -0.571 55.135 56.100 -0.658 0.000 0.864 254 R CB 1.301 31.122 30.300 -0.799 0.000 1.159 254 R HN 0.696 nan 8.270 nan 0.000 0.446 255 Y N 0.998 121.249 120.300 -0.082 0.000 2.462 255 Y HA 0.515 5.051 4.550 -0.024 0.000 0.346 255 Y C 0.128 176.055 175.900 0.044 0.000 0.976 255 Y CA -0.997 57.081 58.100 -0.037 0.000 1.044 255 Y CB 2.269 40.628 38.460 -0.169 0.000 1.230 255 Y HN 0.309 nan 8.280 nan 0.000 0.455 256 V N -0.320 119.655 119.914 0.102 0.000 3.007 256 V HA 0.756 4.862 4.120 -0.023 0.000 0.311 256 V C -3.102 172.796 176.094 -0.327 0.000 1.120 256 V CA -3.336 58.883 62.300 -0.134 0.000 0.980 256 V CB 2.148 33.757 31.823 -0.357 0.000 1.033 256 V HN 0.438 nan 8.190 nan 0.000 0.429 257 P HA 0.177 nan 4.420 nan 0.000 0.268 257 P C 0.972 177.763 177.300 -0.849 0.000 1.208 257 P CA 0.389 63.019 63.100 -0.783 0.000 0.777 257 P CB 0.679 31.555 31.700 -1.373 0.000 0.875 258 S N 1.393 116.764 115.700 -0.549 0.000 2.474 258 S HA -0.173 4.283 4.470 -0.023 0.000 0.235 258 S C 1.522 175.931 174.600 -0.319 0.000 0.997 258 S CA 0.776 58.762 58.200 -0.357 0.000 0.949 258 S CB -1.418 61.658 63.200 -0.207 0.000 0.766 258 S HN 0.576 nan 8.310 nan 0.000 0.517 259 F N 1.668 121.509 119.950 -0.181 0.000 2.502 259 F HA 0.334 4.848 4.527 -0.023 0.000 0.298 259 F C 0.593 176.283 175.800 -0.183 0.000 1.111 259 F CA -0.558 57.363 58.000 -0.131 0.000 1.445 259 F CB -0.908 38.049 39.000 -0.072 0.000 1.081 259 F HN -0.097 nan 8.300 nan 0.000 0.558 260 V N 3.072 122.712 119.914 -0.457 0.000 2.585 260 V HA -0.088 4.018 4.120 -0.023 0.000 0.296 260 V C 0.389 176.331 176.094 -0.253 0.000 1.035 260 V CA -0.396 61.643 62.300 -0.436 0.000 1.084 260 V CB -0.186 31.111 31.823 -0.877 0.000 0.953 260 V HN 0.273 nan 8.190 nan 0.000 0.483 261 H N 3.560 122.552 119.070 -0.129 0.000 2.878 261 H HA 0.220 4.762 4.556 -0.023 0.000 0.290 261 H C -0.309 174.907 175.328 -0.187 0.000 1.065 261 H CA -0.232 55.742 56.048 -0.123 0.000 1.477 261 H CB 1.115 30.736 29.762 -0.235 0.000 1.484 261 H HN 0.382 nan 8.280 nan 0.000 0.504 262 V N 5.833 125.726 119.914 -0.036 0.000 2.383 262 V HA 0.006 4.112 4.120 -0.023 0.000 0.275 262 V C -0.035 176.062 176.094 0.005 0.000 1.036 262 V CA -0.510 61.678 62.300 -0.187 0.000 0.889 262 V CB -0.073 31.699 31.823 -0.084 0.000 0.985 262 V HN 0.907 nan 8.190 nan 0.000 0.459 263 Y N 4.243 124.524 120.300 -0.032 0.000 3.037 263 Y HA -0.165 4.371 4.550 -0.024 0.000 0.204 263 Y C -1.669 174.253 175.900 0.036 0.000 1.275 263 Y CA -0.600 57.502 58.100 0.004 0.000 1.066 263 Y CB -1.401 37.056 38.460 -0.005 0.000 1.305 263 Y HN 0.530 nan 8.280 nan 0.000 0.499 264 P HA -0.021 nan 4.420 nan 0.000 0.268 264 P C 0.362 177.709 177.300 0.079 0.000 1.205 264 P CA 0.454 63.601 63.100 0.077 0.000 0.771 264 P CB 0.817 32.497 31.700 -0.033 0.000 0.858 265 D N -0.467 119.973 120.400 0.068 0.000 2.772 265 D HA -0.121 4.505 4.640 -0.023 0.000 0.233 265 D C -0.706 175.640 176.300 0.077 0.000 1.143 265 D CA 1.293 55.328 54.000 0.058 0.000 0.700 265 D CB -1.576 39.242 40.800 0.030 0.000 1.076 265 D HN 0.331 nan 8.370 nan 0.000 0.430 266 S N -0.258 115.500 115.700 0.097 0.000 2.547 266 S HA 0.435 4.891 4.470 -0.023 0.000 0.281 266 S C 0.312 174.941 174.600 0.048 0.000 1.118 266 S CA -0.858 57.391 58.200 0.081 0.000 0.947 266 S CB 2.223 65.478 63.200 0.090 0.000 1.053 266 S HN 0.164 nan 8.310 nan 0.000 0.482 267 D N -0.296 120.138 120.400 0.057 0.000 2.469 267 D HA 0.215 4.841 4.640 -0.023 0.000 0.213 267 D C -0.098 176.052 176.300 -0.251 0.000 1.135 267 D CA 0.260 54.236 54.000 -0.039 0.000 0.834 267 D CB 0.087 40.897 40.800 0.016 0.000 1.009 267 D HN 0.496 nan 8.370 nan 0.000 0.507 268 H N -0.542 118.477 119.070 -0.085 0.000 2.985 268 H HA 0.662 5.203 4.556 -0.023 0.000 0.360 268 H C -0.748 174.497 175.328 -0.138 0.000 1.221 268 H CA -1.086 54.894 56.048 -0.113 0.000 1.121 268 H CB 2.128 31.854 29.762 -0.060 0.000 1.854 268 H HN 0.053 nan 8.280 nan 0.000 0.551 269 I N -1.679 118.875 120.570 -0.027 0.000 2.730 269 I HA 0.646 4.802 4.170 -0.023 0.000 0.298 269 I C -1.209 174.924 176.117 0.027 0.000 1.089 269 I CA -0.813 60.491 61.300 0.007 0.000 1.041 269 I CB 2.849 40.855 38.000 0.011 0.000 1.235 269 I HN 0.493 nan 8.210 nan 0.000 0.423 270 E N 5.079 125.312 120.200 0.055 0.000 2.244 270 E HA 0.526 4.862 4.350 -0.023 0.000 0.260 270 E C -1.568 175.066 176.600 0.057 0.000 0.884 270 E CA -0.647 55.772 56.400 0.031 0.000 0.777 270 E CB 1.998 31.707 29.700 0.015 0.000 1.197 270 E HN 0.789 nan 8.360 nan 0.000 0.416 271 E N 1.180 121.410 120.200 0.049 0.000 2.403 271 E HA 0.169 4.505 4.350 -0.023 0.000 0.280 271 E C -0.962 175.658 176.600 0.032 0.000 1.101 271 E CA -1.080 55.361 56.400 0.068 0.000 0.856 271 E CB 0.375 30.190 29.700 0.193 0.000 1.303 271 E HN 0.456 nan 8.360 nan 0.000 0.441 272 Y N 0.281 120.544 120.300 -0.062 0.000 3.491 272 Y HA -0.216 4.320 4.550 -0.023 0.000 0.215 272 Y C 1.305 176.687 175.900 -0.865 0.000 1.219 272 Y CA 1.843 59.706 58.100 -0.396 0.000 1.485 272 Y CB -1.912 36.532 38.460 -0.028 0.000 1.450 272 Y HN 1.308 nan 8.280 nan 0.000 0.603 273 G N -1.819 106.334 108.800 -1.077 0.000 2.162 273 G HA2 -0.015 3.931 3.960 -0.023 0.000 0.260 273 G HA3 -0.015 3.931 3.960 -0.023 0.000 0.260 273 G C 0.516 175.291 174.900 -0.207 0.000 0.976 273 G CA 0.222 44.944 45.100 -0.630 0.000 0.655 273 G HN 1.447 nan 8.290 nan 0.000 0.533 274 G N -1.343 107.358 108.800 -0.166 0.000 2.798 274 G HA2 0.822 4.768 3.960 -0.023 0.000 0.286 274 G HA3 0.822 4.768 3.960 -0.023 0.000 0.286 274 G C -0.907 173.952 174.900 -0.069 0.000 1.389 274 G CA -0.255 44.791 45.100 -0.091 0.000 0.894 274 G HN 0.750 nan 8.290 nan 0.000 0.488 275 R N -0.492 119.976 120.500 -0.054 0.000 2.515 275 R HA 0.541 4.867 4.340 -0.023 0.000 0.278 275 R C -1.290 174.989 176.300 -0.035 0.000 1.107 275 R CA -0.655 55.425 56.100 -0.033 0.000 0.945 275 R CB 1.445 31.738 30.300 -0.012 0.000 1.219 275 R HN 0.736 nan 8.270 nan 0.000 0.434 276 I N -0.103 120.419 120.570 -0.079 0.000 2.689 276 I HA 0.540 4.696 4.170 -0.023 0.000 0.299 276 I C -0.430 175.621 176.117 -0.111 0.000 1.059 276 I CA -0.856 60.355 61.300 -0.149 0.000 1.055 276 I CB 2.294 39.987 38.000 -0.513 0.000 1.243 276 I HN 0.460 nan 8.210 nan 0.000 0.425 277 S N 4.023 119.668 115.700 -0.091 0.000 2.537 277 S HA 0.468 4.924 4.470 -0.023 0.000 0.275 277 S C 0.550 175.065 174.600 -0.142 0.000 1.272 277 S CA -0.694 57.327 58.200 -0.299 0.000 1.050 277 S CB 0.705 63.797 63.200 -0.181 0.000 0.961 277 S HN 0.692 nan 8.310 nan 0.000 0.496 278 L N 4.292 125.381 121.223 -0.222 0.000 2.627 278 L HA 0.186 4.512 4.340 -0.023 0.000 0.232 278 L C 2.237 179.167 176.870 0.100 0.000 1.150 278 L CA 0.148 54.983 54.840 -0.009 0.000 0.917 278 L CB -0.406 41.557 42.059 -0.159 0.000 1.104 278 L HN 0.814 nan 8.230 nan 0.000 0.445 279 E N 1.092 121.309 120.200 0.029 0.000 2.097 279 E HA -0.221 4.115 4.350 -0.023 0.000 0.196 279 E C 1.217 177.866 176.600 0.082 0.000 1.000 279 E CA 1.212 57.638 56.400 0.043 0.000 0.804 279 E CB 0.349 30.059 29.700 0.017 0.000 0.740 279 E HN 0.206 nan 8.360 nan 0.000 0.454 280 K N -0.043 120.420 120.400 0.104 0.000 2.397 280 K HA 0.037 4.343 4.320 -0.023 0.000 0.202 280 K C -0.414 176.225 176.600 0.065 0.000 1.022 280 K CA -0.204 56.117 56.287 0.057 0.000 1.141 280 K CB -0.121 32.383 32.500 0.006 0.000 0.857 280 K HN 0.221 nan 8.250 nan 0.000 0.514 281 Y N 0.523 120.867 120.300 0.074 0.000 2.309 281 Y HA 0.442 4.978 4.550 -0.024 0.000 0.327 281 Y C 0.378 176.342 175.900 0.106 0.000 1.172 281 Y CA -0.123 58.044 58.100 0.112 0.000 1.280 281 Y CB 1.054 39.650 38.460 0.227 0.000 1.234 281 Y HN 0.101 nan 8.280 nan 0.000 0.512 282 G N 2.902 111.033 108.800 -1.115 0.000 2.704 282 G HA2 0.603 4.549 3.960 -0.023 0.000 0.293 282 G HA3 0.603 4.549 3.960 -0.023 0.000 0.293 282 G C -1.676 172.579 174.900 -1.075 0.000 1.421 282 G CA -0.613 43.940 45.100 -0.912 0.000 0.870 282 G HN 0.939 nan 8.290 nan 0.000 0.492 283 A N -0.276 122.262 122.820 -0.471 0.000 2.366 283 A HA 0.668 4.974 4.320 -0.023 0.000 0.249 283 A C -0.095 177.346 177.584 -0.239 0.000 1.084 283 A CA -0.243 51.688 52.037 -0.177 0.000 0.794 283 A CB 0.855 19.872 19.000 0.029 0.000 1.034 283 A HN 1.208 nan 8.150 nan 0.000 0.491 284 V N 1.694 121.449 119.914 -0.266 0.000 2.409 284 V HA 0.281 4.386 4.120 -0.023 0.000 0.291 284 V C 0.107 176.075 176.094 -0.210 0.000 1.020 284 V CA -0.410 61.678 62.300 -0.352 0.000 0.848 284 V CB 1.319 32.731 31.823 -0.685 0.000 0.990 284 V HN 0.974 nan 8.190 nan 0.000 0.430 285 Q N 3.179 122.893 119.800 -0.143 0.000 2.369 285 Q HA 0.219 4.545 4.340 -0.023 0.000 0.247 285 Q C 0.720 176.672 176.000 -0.081 0.000 1.083 285 Q CA -0.222 55.523 55.803 -0.097 0.000 0.905 285 Q CB 1.165 29.858 28.738 -0.075 0.000 1.305 285 Q HN 0.844 nan 8.270 nan 0.000 0.465 286 V N 2.013 121.885 119.914 -0.071 0.000 3.052 286 V HA 0.272 4.378 4.120 -0.023 0.000 0.254 286 V C 0.573 176.627 176.094 -0.065 0.000 1.100 286 V CA 0.492 62.760 62.300 -0.054 0.000 1.112 286 V CB -0.134 31.683 31.823 -0.010 0.000 0.738 286 V HN 0.566 nan 8.190 nan 0.000 0.469 287 I N 1.083 121.610 120.570 -0.072 0.000 2.499 287 I HA 0.778 4.934 4.170 -0.023 0.000 0.288 287 I C 0.489 176.566 176.117 -0.066 0.000 1.048 287 I CA 0.026 61.280 61.300 -0.077 0.000 1.062 287 I CB 1.474 39.412 38.000 -0.103 0.000 1.238 287 I HN 0.419 nan 8.210 nan 0.000 0.426 288 G N 4.814 113.582 108.800 -0.053 0.000 2.760 288 G HA2 -0.168 3.778 3.960 -0.023 0.000 0.246 288 G HA3 -0.168 3.778 3.960 -0.023 0.000 0.246 288 G C -0.567 174.308 174.900 -0.041 0.000 1.359 288 G CA 0.134 45.208 45.100 -0.044 0.000 0.861 288 G HN 0.947 nan 8.290 nan 0.000 0.541 289 D N -1.771 118.607 120.400 -0.036 0.000 2.636 289 D HA 0.524 5.150 4.640 -0.023 0.000 0.270 289 D C 0.534 176.811 176.300 -0.037 0.000 1.430 289 D CA 1.068 55.048 54.000 -0.034 0.000 0.796 289 D CB 0.057 40.843 40.800 -0.023 0.000 1.117 289 D HN 1.127 nan 8.370 nan 0.000 0.480 290 E N 0.083 120.257 120.200 -0.044 0.000 2.165 290 E HA 0.681 5.017 4.350 -0.023 0.000 0.266 290 E C -0.678 175.878 176.600 -0.074 0.000 0.889 290 E CA -0.773 55.598 56.400 -0.050 0.000 0.756 290 E CB 1.667 31.347 29.700 -0.033 0.000 1.131 290 E HN 0.108 nan 8.360 nan 0.000 0.411 291 T N 3.939 118.433 114.554 -0.100 0.000 2.952 291 T HA 0.616 4.952 4.350 -0.023 0.000 0.305 291 T C -2.494 172.075 174.700 -0.218 0.000 1.064 291 T CA -0.930 61.078 62.100 -0.153 0.000 1.008 291 T CB 1.709 70.492 68.868 -0.142 0.000 1.078 291 T HN 0.454 nan 8.240 nan 0.000 0.459 292 P HA 0.351 nan 4.420 nan 0.000 0.269 292 P C 1.076 178.073 177.300 -0.505 0.000 1.215 292 P CA -0.065 62.714 63.100 -0.536 0.000 0.780 292 P CB 0.422 31.486 31.700 -1.061 0.000 0.898 293 E N 1.301 121.315 120.200 -0.310 0.000 2.209 293 E HA -0.245 4.091 4.350 -0.023 0.000 0.196 293 E C 1.491 178.057 176.600 -0.057 0.000 0.993 293 E CA 1.793 58.113 56.400 -0.132 0.000 0.819 293 E CB -1.680 27.997 29.700 -0.039 0.000 0.745 293 E HN 0.770 nan 8.360 nan 0.000 0.477 294 Y N 0.005 120.326 120.300 0.035 0.000 2.574 294 Y HA 0.192 4.728 4.550 -0.024 0.000 0.294 294 Y C 0.426 176.366 175.900 0.066 0.000 1.142 294 Y CA -0.113 58.028 58.100 0.069 0.000 1.314 294 Y CB -0.312 38.222 38.460 0.123 0.000 0.991 294 Y HN 0.015 nan 8.280 nan 0.000 0.555 295 N N 1.918 120.672 118.700 0.090 0.000 2.437 295 N HA 0.308 5.034 4.740 -0.023 0.000 0.259 295 N C -0.194 175.354 175.510 0.063 0.000 0.983 295 N CA -0.065 53.053 53.050 0.113 0.000 0.937 295 N CB 1.023 39.528 38.487 0.030 0.000 1.122 295 N HN 0.460 nan 8.380 nan 0.000 0.499 296 R N 2.553 123.126 120.500 0.121 0.000 2.421 296 R HA 0.321 4.647 4.340 -0.023 0.000 0.305 296 R C 0.053 176.363 176.300 0.018 0.000 1.039 296 R CA 0.114 56.264 56.100 0.082 0.000 1.003 296 R CB -0.733 29.649 30.300 0.137 0.000 0.959 296 R HN 0.596 nan 8.270 nan 0.000 0.427 297 L N 2.011 123.223 121.223 -0.018 0.000 2.330 297 L HA 0.799 5.125 4.340 -0.023 0.000 0.271 297 L C 0.176 177.018 176.870 -0.046 0.000 1.013 297 L CA -1.475 53.330 54.840 -0.059 0.000 0.816 297 L CB 2.147 44.178 42.059 -0.047 0.000 1.287 297 L HN 0.610 nan 8.230 nan 0.000 0.435 298 V N -2.346 117.531 119.914 -0.062 0.000 2.715 298 V HA 0.578 4.684 4.120 -0.023 0.000 0.310 298 V C 0.451 176.634 176.094 0.148 0.000 1.054 298 V CA -0.112 62.216 62.300 0.047 0.000 0.928 298 V CB 1.394 33.254 31.823 0.062 0.000 1.007 298 V HN 0.916 nan 8.190 nan 0.000 0.437 299 T N -1.153 113.550 114.554 0.248 0.000 2.971 299 T HA 0.370 4.706 4.350 -0.023 0.000 0.252 299 T C 0.354 175.098 174.700 0.073 0.000 1.022 299 T CA 0.484 62.732 62.100 0.248 0.000 0.980 299 T CB -0.288 68.718 68.868 0.231 0.000 1.044 299 T HN 0.835 nan 8.240 nan 0.000 0.501 300 H N 1.186 120.312 119.070 0.093 0.000 2.928 300 H HA 0.588 5.129 4.556 -0.024 0.000 0.371 300 H C 0.136 175.281 175.328 -0.305 0.000 1.186 300 H CA -0.391 55.508 56.048 -0.249 0.000 1.134 300 H CB 1.663 31.340 29.762 -0.141 0.000 1.824 300 H HN 0.226 nan 8.280 nan 0.000 0.554 301 T N -2.079 112.208 114.554 -0.445 0.000 2.726 301 T HA 0.018 4.354 4.350 -0.023 0.000 0.294 301 T C 1.443 176.099 174.700 -0.074 0.000 1.013 301 T CA 0.118 62.076 62.100 -0.237 0.000 0.996 301 T CB 0.434 69.147 68.868 -0.257 0.000 1.016 301 T HN 0.784 nan 8.240 nan 0.000 0.529 302 T N -1.956 112.566 114.554 -0.054 0.000 3.113 302 T HA 0.031 4.367 4.350 -0.023 0.000 0.263 302 T C 1.371 176.045 174.700 -0.043 0.000 1.143 302 T CA 0.350 62.425 62.100 -0.042 0.000 1.090 302 T CB -0.302 68.539 68.868 -0.045 0.000 0.922 302 T HN 0.683 nan 8.240 nan 0.000 0.521 303 R N 0.479 120.947 120.500 -0.052 0.000 2.507 303 R HA 0.413 4.739 4.340 -0.023 0.000 0.298 303 R C 1.483 177.755 176.300 -0.047 0.000 0.999 303 R CA 0.166 56.239 56.100 -0.046 0.000 1.082 303 R CB 0.246 30.521 30.300 -0.042 0.000 1.246 303 R HN 0.468 nan 8.270 nan 0.000 0.553 304 G N 1.883 110.656 108.800 -0.045 0.000 2.153 304 G HA2 -0.338 3.608 3.960 -0.023 0.000 0.252 304 G HA3 -0.338 3.608 3.960 -0.023 0.000 0.252 304 G C -0.006 174.925 174.900 0.051 0.000 0.994 304 G CA 0.291 45.378 45.100 -0.022 0.000 0.698 304 G HN 0.194 nan 8.290 nan 0.000 0.521 305 K N 0.861 121.231 120.400 -0.050 0.000 2.297 305 K HA 0.471 4.777 4.320 -0.023 0.000 0.286 305 K C 0.739 177.164 176.600 -0.292 0.000 1.053 305 K CA -0.551 55.666 56.287 -0.116 0.000 0.940 305 K CB 0.550 32.954 32.500 -0.160 0.000 1.019 305 K HN 0.288 nan 8.250 nan 0.000 0.475 306 K N 3.820 124.053 120.400 -0.278 0.000 2.382 306 K HA 0.071 4.377 4.320 -0.023 0.000 0.275 306 K C -0.762 175.544 176.600 -0.489 0.000 1.009 306 K CA -0.144 55.766 56.287 -0.628 0.000 0.970 306 K CB 0.319 32.566 32.500 -0.421 0.000 0.934 306 K HN 0.466 nan 8.250 nan 0.000 0.479 307 F N 4.630 124.424 119.950 -0.259 0.000 2.512 307 F HA 0.052 4.565 4.527 -0.023 0.000 0.350 307 F C 0.445 176.171 175.800 -0.124 0.000 1.212 307 F CA 0.390 58.307 58.000 -0.139 0.000 1.099 307 F CB 0.044 38.980 39.000 -0.107 0.000 1.238 307 F HN 0.503 nan 8.300 nan 0.000 0.600 308 E N 1.464 121.684 120.200 0.033 0.000 2.375 308 E HA 0.700 5.036 4.350 -0.023 0.000 0.280 308 E C -1.631 174.973 176.600 0.007 0.000 0.972 308 E CA -1.470 54.935 56.400 0.010 0.000 0.782 308 E CB 1.405 31.093 29.700 -0.021 0.000 1.229 308 E HN 0.357 nan 8.360 nan 0.000 0.439 309 A N 1.773 124.594 122.820 0.001 0.000 2.488 309 A HA 0.473 4.779 4.320 -0.023 0.000 0.249 309 A C 0.575 178.173 177.584 0.023 0.000 1.083 309 A CA -0.058 51.982 52.037 0.005 0.000 0.768 309 A CB 0.174 19.167 19.000 -0.012 0.000 1.017 309 A HN 0.802 nan 8.150 nan 0.000 0.496 310 V N 0.000 119.942 119.914 0.047 0.000 2.409 310 V HA 0.000 4.106 4.120 -0.023 0.000 0.244 310 V CA 0.000 62.333 62.300 0.056 0.000 1.235 310 V CB 0.000 31.857 31.823 0.056 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556