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 2ias_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPEVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQCDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DYTRSMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AETPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGADGMD FDEDNNLLVA NFGSSHIEVF 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 0.000 176.086 176.117 -0.051 0.000 1.063 3 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 3 I CB 0.000 37.939 38.000 -0.102 0.000 1.214 4 P HA 0.152 nan 4.420 nan 0.000 0.264 4 P C -0.785 176.516 177.300 0.002 0.000 1.193 4 P CA 0.001 63.095 63.100 -0.009 0.000 0.763 4 P CB 1.181 32.884 31.700 0.005 0.000 0.810 5 V N 5.065 124.985 119.914 0.009 0.000 2.448 5 V HA 0.359 4.530 4.120 0.086 0.000 0.295 5 V C 0.668 176.784 176.094 0.038 0.000 1.025 5 V CA -0.780 61.541 62.300 0.034 0.000 0.859 5 V CB 1.421 33.272 31.823 0.046 0.000 0.988 5 V HN 0.477 nan 8.190 nan 0.000 0.431 6 I N 1.227 121.834 120.570 0.061 0.000 2.577 6 I HA 0.680 4.902 4.170 0.086 0.000 0.305 6 I C -0.143 175.981 176.117 0.012 0.000 0.986 6 I CA -0.335 60.997 61.300 0.053 0.000 1.189 6 I CB 1.689 39.753 38.000 0.107 0.000 1.355 6 I HN 0.568 nan 8.210 nan 0.000 0.476 7 E N 4.973 125.172 120.200 -0.002 0.000 3.303 7 E HA 0.333 4.734 4.350 0.086 0.000 0.215 7 E C -2.346 174.259 176.600 0.008 0.000 1.181 7 E CA -1.635 54.742 56.400 -0.039 0.000 0.998 7 E CB 0.625 30.284 29.700 -0.068 0.000 1.312 7 E HN 0.595 nan 8.360 nan 0.000 0.412 8 P HA 0.045 nan 4.420 nan 0.000 0.272 8 P C -0.343 177.036 177.300 0.133 0.000 1.240 8 P CA -0.646 62.499 63.100 0.076 0.000 0.791 8 P CB 1.006 32.766 31.700 0.100 0.000 0.978 9 L N 1.908 123.207 121.223 0.127 0.000 2.361 9 L HA 0.294 4.685 4.340 0.086 0.000 0.278 9 L C -0.717 176.288 176.870 0.224 0.000 1.113 9 L CA -0.019 54.925 54.840 0.172 0.000 0.849 9 L CB -0.915 41.215 42.059 0.119 0.000 1.155 9 L HN 0.150 nan 8.230 nan 0.000 0.452 10 F N 3.534 123.526 119.950 0.071 0.000 2.410 10 F HA 0.407 4.985 4.527 0.085 0.000 0.349 10 F C 0.740 176.784 175.800 0.407 0.000 1.117 10 F CA -0.366 57.760 58.000 0.211 0.000 1.104 10 F CB 1.455 40.443 39.000 -0.019 0.000 1.122 10 F HN 0.421 nan 8.300 nan 0.000 0.483 11 T N 3.501 118.364 114.554 0.515 0.000 2.794 11 T HA 0.210 4.611 4.350 0.086 0.000 0.280 11 T C -0.383 174.500 174.700 0.304 0.000 0.987 11 T CA -0.871 61.442 62.100 0.355 0.000 0.993 11 T CB 1.348 70.297 68.868 0.136 0.000 0.939 11 T HN 0.263 nan 8.240 nan 0.000 0.449 12 K N 2.478 122.892 120.400 0.024 0.000 2.412 12 K HA 0.233 4.604 4.320 0.086 0.000 0.281 12 K C 0.338 176.820 176.600 -0.195 0.000 1.027 12 K CA 0.144 56.180 56.287 -0.418 0.000 0.989 12 K CB 0.089 32.297 32.500 -0.487 0.000 0.935 12 K HN 0.329 nan 8.250 nan 0.000 0.475 13 V N 2.003 121.795 119.914 -0.202 0.000 2.721 13 V HA 0.187 4.359 4.120 0.086 0.000 0.236 13 V C 0.666 176.741 176.094 -0.032 0.000 1.116 13 V CA 0.981 63.268 62.300 -0.021 0.000 1.148 13 V CB 0.501 32.411 31.823 0.145 0.000 0.886 13 V HN 0.903 nan 8.190 nan 0.000 0.490 14 T N -0.979 113.526 114.554 -0.082 0.000 2.802 14 T HA 0.495 4.897 4.350 0.086 0.000 0.311 14 T C -1.745 172.884 174.700 -0.119 0.000 1.405 14 T CA -0.506 61.554 62.100 -0.065 0.000 1.016 14 T CB 2.202 71.075 68.868 0.008 0.000 1.352 14 T HN 0.375 nan 8.240 nan 0.000 0.498 15 E N 0.399 120.543 120.200 -0.092 0.000 2.431 15 E HA 0.431 4.833 4.350 0.086 0.000 0.268 15 E C -1.167 175.402 176.600 -0.051 0.000 0.953 15 E CA -0.981 55.365 56.400 -0.090 0.000 0.810 15 E CB 1.070 30.710 29.700 -0.100 0.000 1.369 15 E HN 0.752 nan 8.360 nan 0.000 0.440 16 D N 0.844 121.220 120.400 -0.041 0.000 2.737 16 D HA -0.186 4.505 4.640 0.086 0.000 0.238 16 D C -0.803 175.478 176.300 -0.032 0.000 1.157 16 D CA 0.979 54.961 54.000 -0.030 0.000 0.694 16 D CB -1.089 39.694 40.800 -0.028 0.000 1.021 16 D HN 0.313 nan 8.370 nan 0.000 0.420 17 I N 0.498 121.049 120.570 -0.031 0.000 2.464 17 I HA 0.174 4.395 4.170 0.086 0.000 0.277 17 I C -2.256 173.829 176.117 -0.053 0.000 1.040 17 I CA -1.931 59.347 61.300 -0.037 0.000 1.153 17 I CB 1.701 39.686 38.000 -0.026 0.000 1.274 17 I HN -0.360 nan 8.210 nan 0.000 0.469 18 P HA -0.028 nan 4.420 nan 0.000 0.250 18 P C 0.856 178.063 177.300 -0.155 0.000 1.161 18 P CA 0.853 63.898 63.100 -0.091 0.000 0.863 18 P CB 0.113 31.772 31.700 -0.069 0.000 0.827 19 G N 3.395 112.022 108.800 -0.289 0.000 2.198 19 G HA2 -0.188 3.823 3.960 0.086 0.000 0.257 19 G HA3 -0.188 3.823 3.960 0.086 0.000 0.257 19 G C 0.442 175.127 174.900 -0.357 0.000 1.042 19 G CA -0.281 44.440 45.100 -0.631 0.000 0.791 19 G HN 0.793 nan 8.290 nan 0.000 0.502 20 A N -0.528 122.224 122.820 -0.113 0.000 2.589 20 A HA 0.384 4.756 4.320 0.086 0.000 0.259 20 A C 0.827 178.557 177.584 0.242 0.000 1.000 20 A CA 1.696 53.780 52.037 0.077 0.000 0.847 20 A CB 0.137 19.207 19.000 0.118 0.000 0.885 20 A HN 0.590 nan 8.150 nan 0.000 0.508 21 E N 0.951 121.243 120.200 0.154 0.000 2.433 21 E HA 0.531 4.933 4.350 0.086 0.000 0.264 21 E C 0.649 177.301 176.600 0.086 0.000 0.960 21 E CA -0.029 56.482 56.400 0.185 0.000 0.866 21 E CB 1.474 31.289 29.700 0.191 0.000 1.615 21 E HN 1.517 nan 8.360 nan 0.000 0.442 22 G N 2.990 111.843 108.800 0.090 0.000 2.441 22 G HA2 -0.193 3.819 3.960 0.086 0.000 0.298 22 G HA3 -0.193 3.819 3.960 0.086 0.000 0.298 22 G C -2.220 172.654 174.900 -0.043 0.000 0.949 22 G CA 0.255 45.376 45.100 0.035 0.000 1.072 22 G HN 0.137 nan 8.290 nan 0.000 0.512 23 P HA 0.384 nan 4.420 nan 0.000 0.265 23 P C -0.061 177.072 177.300 -0.278 0.000 1.193 23 P CA 0.166 63.209 63.100 -0.095 0.000 0.765 23 P CB 2.056 33.955 31.700 0.331 0.000 0.823 24 V N 4.542 124.168 119.914 -0.480 0.000 3.077 24 V HA 0.512 4.683 4.120 0.086 0.000 0.299 24 V C -1.675 174.328 176.094 -0.152 0.000 1.276 24 V CA -0.741 61.272 62.300 -0.479 0.000 0.993 24 V CB 1.942 33.595 31.823 -0.284 0.000 1.076 24 V HN 0.258 nan 8.190 nan 0.000 0.434 25 F N 4.215 124.272 119.950 0.179 0.000 2.469 25 F HA 0.610 5.188 4.527 0.085 0.000 0.332 25 F C 0.360 176.322 175.800 0.271 0.000 1.103 25 F CA -0.388 57.798 58.000 0.310 0.000 0.979 25 F CB 1.677 40.863 39.000 0.310 0.000 1.137 25 F HN 0.786 nan 8.300 nan 0.000 0.463 26 D N 1.471 122.153 120.400 0.471 0.000 2.507 26 D HA 0.184 4.876 4.640 0.086 0.000 0.280 26 D C 0.540 176.994 176.300 0.257 0.000 1.219 26 D CA -0.437 53.752 54.000 0.314 0.000 1.085 26 D CB 0.505 41.480 40.800 0.292 0.000 1.134 26 D HN 0.438 nan 8.370 nan 0.000 0.583 27 K N -1.155 119.345 120.400 0.168 0.000 2.362 27 K HA 0.019 4.390 4.320 0.086 0.000 0.200 27 K C 0.866 177.537 176.600 0.117 0.000 1.046 27 K CA 0.626 56.983 56.287 0.116 0.000 0.952 27 K CB -0.123 32.416 32.500 0.065 0.000 0.753 27 K HN 0.289 nan 8.250 nan 0.000 0.466 28 N N -0.227 118.561 118.700 0.147 0.000 2.280 28 N HA 0.027 4.819 4.740 0.086 0.000 0.192 28 N C 0.762 176.363 175.510 0.152 0.000 1.109 28 N CA 0.801 53.927 53.050 0.126 0.000 0.855 28 N CB 1.370 39.926 38.487 0.116 0.000 0.974 28 N HN 0.328 nan 8.380 nan 0.000 0.482 29 G N 0.897 109.830 108.800 0.222 0.000 2.143 29 G HA2 -0.220 3.792 3.960 0.086 0.000 0.249 29 G HA3 -0.220 3.792 3.960 0.086 0.000 0.249 29 G C -0.426 174.706 174.900 0.386 0.000 0.981 29 G CA -0.172 45.108 45.100 0.299 0.000 0.665 29 G HN 0.231 nan 8.290 nan 0.000 0.528 30 D N -0.427 120.130 120.400 0.262 0.000 2.345 30 D HA 0.466 5.157 4.640 0.086 0.000 0.247 30 D C 0.081 176.319 176.300 -0.103 0.000 1.108 30 D CA -0.012 54.017 54.000 0.048 0.000 0.894 30 D CB 0.814 41.580 40.800 -0.056 0.000 1.203 30 D HN 0.163 nan 8.370 nan 0.000 0.430 31 F N 2.277 121.859 119.950 -0.613 0.000 2.420 31 F HA 0.338 4.916 4.527 0.085 0.000 0.342 31 F C -0.874 174.402 175.800 -0.873 0.000 1.113 31 F CA -0.600 56.849 58.000 -0.918 0.000 1.059 31 F CB 0.631 39.019 39.000 -1.020 0.000 1.128 31 F HN 0.211 nan 8.300 nan 0.000 0.475 32 Y N 5.812 125.459 120.300 -1.087 0.000 2.536 32 Y HA 0.662 5.263 4.550 0.085 0.000 0.347 32 Y C -0.570 174.750 175.900 -0.967 0.000 1.000 32 Y CA -1.160 56.468 58.100 -0.787 0.000 1.051 32 Y CB 1.693 39.899 38.460 -0.424 0.000 1.259 32 Y HN 0.230 nan 8.280 nan 0.000 0.468 33 I N 2.593 122.914 120.570 -0.414 0.000 2.802 33 I HA 0.450 4.672 4.170 0.086 0.000 0.298 33 I C -0.971 175.062 176.117 -0.140 0.000 1.176 33 I CA -1.072 60.050 61.300 -0.297 0.000 1.025 33 I CB 2.121 39.978 38.000 -0.238 0.000 1.243 33 I HN 0.435 nan 8.210 nan 0.000 0.424 34 V N 1.121 120.981 119.914 -0.089 0.000 2.581 34 V HA 0.926 5.097 4.120 0.086 0.000 0.303 34 V C 0.116 176.180 176.094 -0.049 0.000 1.041 34 V CA -0.708 61.551 62.300 -0.067 0.000 0.907 34 V CB 1.542 33.329 31.823 -0.061 0.000 0.994 34 V HN 0.863 nan 8.190 nan 0.000 0.442 35 A N 5.045 127.828 122.820 -0.061 0.000 2.923 35 A HA 0.656 5.027 4.320 0.086 0.000 0.343 35 A C -1.117 176.425 177.584 -0.071 0.000 1.199 35 A CA -1.391 50.608 52.037 -0.064 0.000 0.878 35 A CB 0.232 19.194 19.000 -0.063 0.000 1.104 35 A HN 0.777 nan 8.150 nan 0.000 0.483 36 P HA -0.198 nan 4.420 nan 0.000 0.218 36 P C 0.563 177.818 177.300 -0.076 0.000 1.148 36 P CA 1.304 64.366 63.100 -0.063 0.000 0.822 36 P CB 0.323 32.007 31.700 -0.025 0.000 0.784 37 E N -0.405 119.746 120.200 -0.082 0.000 2.445 37 E HA 0.118 4.520 4.350 0.086 0.000 0.189 37 E C 0.060 176.619 176.600 -0.069 0.000 1.069 37 E CA -0.346 56.007 56.400 -0.078 0.000 0.871 37 E CB 0.135 29.785 29.700 -0.084 0.000 0.991 37 E HN 0.075 nan 8.360 nan 0.000 0.481 38 V N 2.064 121.936 119.914 -0.069 0.000 2.572 38 V HA 0.043 4.215 4.120 0.086 0.000 0.291 38 V C 0.324 176.383 176.094 -0.059 0.000 1.039 38 V CA 0.478 62.742 62.300 -0.059 0.000 1.055 38 V CB 0.868 32.656 31.823 -0.059 0.000 0.969 38 V HN 0.152 nan 8.190 nan 0.000 0.482 39 E N 2.845 123.016 120.200 -0.048 0.000 2.317 39 E HA 0.642 5.043 4.350 0.086 0.000 0.270 39 E C -1.609 174.969 176.600 -0.038 0.000 0.885 39 E CA -0.746 55.627 56.400 -0.045 0.000 0.760 39 E CB 2.777 32.453 29.700 -0.039 0.000 1.227 39 E HN 0.395 nan 8.360 nan 0.000 0.434 40 V N 3.003 122.894 119.914 -0.038 0.000 2.380 40 V HA 0.189 4.361 4.120 0.086 0.000 0.286 40 V C -0.384 175.691 176.094 -0.031 0.000 1.015 40 V CA -0.657 61.623 62.300 -0.033 0.000 0.834 40 V CB 0.611 32.412 31.823 -0.036 0.000 1.009 40 V HN 0.866 nan 8.190 nan 0.000 0.428 41 N N 3.973 122.658 118.700 -0.025 0.000 2.758 41 N HA -0.211 4.581 4.740 0.086 0.000 0.248 41 N C 1.142 176.640 175.510 -0.019 0.000 1.076 41 N CA 0.773 53.811 53.050 -0.021 0.000 0.696 41 N CB -0.839 37.635 38.487 -0.023 0.000 0.979 41 N HN 1.344 nan 8.380 nan 0.000 0.550 42 G N -1.685 107.104 108.800 -0.018 0.000 2.184 42 G HA2 -0.382 3.629 3.960 0.086 0.000 0.264 42 G HA3 -0.382 3.629 3.960 0.086 0.000 0.264 42 G C 0.123 175.011 174.900 -0.020 0.000 0.975 42 G CA 1.027 46.119 45.100 -0.014 0.000 0.642 42 G HN 0.370 nan 8.290 nan 0.000 0.536 43 K N 1.017 121.399 120.400 -0.030 0.000 2.123 43 K HA 0.627 4.998 4.320 0.086 0.000 0.259 43 K C -2.369 174.199 176.600 -0.053 0.000 0.960 43 K CA -2.294 53.970 56.287 -0.038 0.000 0.872 43 K CB 1.215 33.688 32.500 -0.046 0.000 1.079 43 K HN -0.016 nan 8.250 nan 0.000 0.440 44 P HA 0.044 nan 4.420 nan 0.000 0.266 44 P C -0.931 176.327 177.300 -0.071 0.000 1.195 44 P CA 0.149 63.197 63.100 -0.087 0.000 0.768 44 P CB 0.715 32.346 31.700 -0.114 0.000 0.838 45 A N 2.811 125.586 122.820 -0.076 0.000 3.019 45 A HA 0.483 4.854 4.320 0.086 0.000 0.202 45 A C 0.689 178.225 177.584 -0.080 0.000 0.924 45 A CA -0.108 51.887 52.037 -0.070 0.000 1.156 45 A CB -0.468 18.498 19.000 -0.057 0.000 1.265 45 A HN 0.588 nan 8.150 nan 0.000 0.526 46 G N 0.162 108.905 108.800 -0.095 0.000 2.562 46 G HA2 0.401 4.413 3.960 0.086 0.000 0.233 46 G HA3 0.401 4.413 3.960 0.086 0.000 0.233 46 G C -0.134 174.701 174.900 -0.108 0.000 1.266 46 G CA 0.271 45.311 45.100 -0.100 0.000 0.852 46 G HN 0.577 nan 8.290 nan 0.000 0.581 47 E N -0.384 119.758 120.200 -0.096 0.000 2.336 47 E HA 0.521 4.922 4.350 0.086 0.000 0.267 47 E C -0.853 175.692 176.600 -0.092 0.000 0.906 47 E CA -0.746 55.598 56.400 -0.094 0.000 0.781 47 E CB 2.543 32.201 29.700 -0.070 0.000 1.261 47 E HN 0.347 nan 8.360 nan 0.000 0.436 48 I N 2.431 122.948 120.570 -0.088 0.000 2.389 48 I HA 0.286 4.508 4.170 0.086 0.000 0.288 48 I C -1.205 174.894 176.117 -0.030 0.000 0.999 48 I CA -0.577 60.680 61.300 -0.072 0.000 1.129 48 I CB 0.791 38.734 38.000 -0.095 0.000 1.288 48 I HN 0.165 nan 8.210 nan 0.000 0.444 49 L N 6.116 127.322 121.223 -0.027 0.000 2.342 49 L HA 0.594 4.986 4.340 0.086 0.000 0.271 49 L C -0.051 176.793 176.870 -0.044 0.000 1.008 49 L CA -0.534 54.287 54.840 -0.032 0.000 0.818 49 L CB 1.577 43.595 42.059 -0.068 0.000 1.296 49 L HN 0.491 nan 8.230 nan 0.000 0.427 50 R N 2.376 122.820 120.500 -0.094 0.000 2.346 50 R HA 0.648 5.039 4.340 0.086 0.000 0.311 50 R C -1.287 174.868 176.300 -0.242 0.000 0.983 50 R CA -0.573 55.339 56.100 -0.314 0.000 0.880 50 R CB 0.824 30.972 30.300 -0.252 0.000 1.100 50 R HN 0.483 nan 8.270 nan 0.000 0.453 51 I N 3.624 124.023 120.570 -0.285 0.000 2.378 51 I HA 0.163 4.384 4.170 0.086 0.000 0.291 51 I C -0.141 175.938 176.117 -0.064 0.000 0.992 51 I CA -0.603 60.634 61.300 -0.105 0.000 1.154 51 I CB 1.492 39.508 38.000 0.027 0.000 1.315 51 I HN 0.689 nan 8.210 nan 0.000 0.448 52 D N 6.761 127.141 120.400 -0.033 0.000 2.352 52 D HA 0.144 4.835 4.640 0.086 0.000 0.245 52 D C 1.202 177.518 176.300 0.027 0.000 1.224 52 D CA -0.236 53.757 54.000 -0.012 0.000 0.879 52 D CB 1.097 41.891 40.800 -0.010 0.000 1.057 52 D HN 0.455 nan 8.370 nan 0.000 0.491 53 L N 3.572 124.823 121.223 0.046 0.000 2.261 53 L HA -0.190 4.202 4.340 0.086 0.000 0.216 53 L C 2.367 179.282 176.870 0.076 0.000 1.114 53 L CA 1.003 55.893 54.840 0.083 0.000 0.777 53 L CB -0.130 41.993 42.059 0.107 0.000 0.910 53 L HN 0.324 nan 8.230 nan 0.000 0.440 54 K N -0.549 119.883 120.400 0.052 0.000 2.076 54 K HA -0.075 4.296 4.320 0.086 0.000 0.204 54 K C 2.107 178.725 176.600 0.029 0.000 1.051 54 K CA 1.823 58.135 56.287 0.042 0.000 0.949 54 K CB -0.113 32.407 32.500 0.034 0.000 0.726 54 K HN 0.422 nan 8.250 nan 0.000 0.443 55 T N -3.553 111.014 114.554 0.021 0.000 3.040 55 T HA 0.190 4.592 4.350 0.086 0.000 0.252 55 T C 1.514 176.218 174.700 0.007 0.000 1.064 55 T CA 0.617 62.724 62.100 0.011 0.000 1.110 55 T CB 0.589 69.460 68.868 0.005 0.000 0.921 55 T HN 0.330 nan 8.240 nan 0.000 0.480 56 G N 1.654 110.463 108.800 0.014 0.000 2.176 56 G HA2 -0.238 3.774 3.960 0.086 0.000 0.253 56 G HA3 -0.238 3.774 3.960 0.086 0.000 0.253 56 G C 0.009 174.908 174.900 -0.003 0.000 0.979 56 G CA 0.054 45.160 45.100 0.009 0.000 0.641 56 G HN 0.649 nan 8.290 nan 0.000 0.530 57 K N 1.018 121.415 120.400 -0.006 0.000 2.368 57 K HA 0.320 4.692 4.320 0.086 0.000 0.282 57 K C 0.481 177.068 176.600 -0.022 0.000 1.035 57 K CA 0.284 56.562 56.287 -0.014 0.000 0.973 57 K CB 0.537 33.030 32.500 -0.012 0.000 0.957 57 K HN 0.300 nan 8.250 nan 0.000 0.474 58 K N 1.423 121.807 120.400 -0.027 0.000 2.098 58 K HA 0.307 4.678 4.320 0.086 0.000 0.258 58 K C -0.451 176.127 176.600 -0.037 0.000 0.973 58 K CA -0.516 55.748 56.287 -0.038 0.000 0.898 58 K CB 1.719 34.197 32.500 -0.037 0.000 1.057 58 K HN 0.344 nan 8.250 nan 0.000 0.447 59 T N 1.142 115.669 114.554 -0.045 0.000 3.031 59 T HA 0.173 4.575 4.350 0.086 0.000 0.305 59 T C -0.879 173.804 174.700 -0.027 0.000 0.985 59 T CA -0.661 61.420 62.100 -0.032 0.000 1.008 59 T CB 1.189 70.039 68.868 -0.030 0.000 1.005 59 T HN 0.184 nan 8.240 nan 0.000 0.444 60 V N 6.039 125.940 119.914 -0.022 0.000 2.405 60 V HA 0.202 4.374 4.120 0.086 0.000 0.264 60 V C 1.599 177.690 176.094 -0.005 0.000 1.048 60 V CA -0.021 62.267 62.300 -0.020 0.000 0.966 60 V CB 0.108 31.914 31.823 -0.027 0.000 1.015 60 V HN 0.896 nan 8.190 nan 0.000 0.477 61 I N 1.785 122.360 120.570 0.008 0.000 3.035 61 I HA 0.290 4.511 4.170 0.086 0.000 0.271 61 I C 0.755 176.878 176.117 0.011 0.000 1.190 61 I CA 0.562 61.876 61.300 0.024 0.000 1.472 61 I CB 0.402 38.440 38.000 0.064 0.000 1.116 61 I HN 0.591 nan 8.210 nan 0.000 0.443 62 C N 1.270 120.560 119.300 -0.017 0.000 2.782 62 C HA 0.495 5.006 4.460 0.086 0.000 0.328 62 C C -0.642 174.296 174.990 -0.087 0.000 1.145 62 C CA -0.754 58.241 59.018 -0.039 0.000 1.358 62 C CB 1.634 29.335 27.740 -0.064 0.000 1.841 62 C HN 0.437 nan 8.230 nan 0.000 0.477 63 K N 5.302 125.649 120.400 -0.088 0.000 2.842 63 K HA 0.343 4.714 4.320 0.086 0.000 0.176 63 K C -2.343 174.164 176.600 -0.154 0.000 1.080 63 K CA -1.019 55.203 56.287 -0.107 0.000 0.954 63 K CB 0.873 33.340 32.500 -0.055 0.000 1.203 63 K HN 0.641 nan 8.250 nan 0.000 0.611 64 P HA -0.081 nan 4.420 nan 0.000 0.262 64 P C -1.065 176.088 177.300 -0.245 0.000 1.182 64 P CA 0.377 63.091 63.100 -0.643 0.000 0.761 64 P CB 0.780 31.857 31.700 -1.039 0.000 0.795 65 E N 1.833 122.039 120.200 0.009 0.000 2.321 65 E HA 0.532 4.933 4.350 0.086 0.000 0.278 65 E C -1.763 174.993 176.600 0.260 0.000 0.902 65 E CA -1.148 55.319 56.400 0.112 0.000 0.758 65 E CB 1.387 31.129 29.700 0.070 0.000 1.213 65 E HN 0.042 nan 8.360 nan 0.000 0.426 66 V N 3.741 123.784 119.914 0.214 0.000 2.409 66 V HA 0.370 4.542 4.120 0.086 0.000 0.290 66 V C -0.361 175.859 176.094 0.209 0.000 1.017 66 V CA -1.007 61.415 62.300 0.203 0.000 0.841 66 V CB 0.944 32.874 31.823 0.180 0.000 1.003 66 V HN 0.841 nan 8.190 nan 0.000 0.426 67 N N 4.154 122.939 118.700 0.141 0.000 2.725 67 N HA -0.217 4.574 4.740 0.086 0.000 0.249 67 N C 1.153 176.710 175.510 0.078 0.000 1.103 67 N CA 1.558 54.685 53.050 0.130 0.000 0.707 67 N CB -1.171 37.426 38.487 0.184 0.000 1.043 67 N HN 1.515 nan 8.380 nan 0.000 0.553 68 G N -1.994 106.815 108.800 0.016 0.000 2.195 68 G HA2 -0.357 3.654 3.960 0.086 0.000 0.246 68 G HA3 -0.357 3.654 3.960 0.086 0.000 0.246 68 G C -0.209 174.561 174.900 -0.216 0.000 0.984 68 G CA 0.255 45.279 45.100 -0.127 0.000 0.633 68 G HN 0.427 nan 8.290 nan 0.000 0.525 69 Y N 2.025 122.329 120.300 0.007 0.000 2.504 69 Y HA 0.505 5.107 4.550 0.086 0.000 0.351 69 Y C 1.424 177.312 175.900 -0.020 0.000 0.988 69 Y CA -0.016 58.081 58.100 -0.005 0.000 1.239 69 Y CB 1.023 39.484 38.460 0.002 0.000 1.128 69 Y HN 0.311 nan 8.280 nan 0.000 0.525 70 G N 1.912 110.744 108.800 0.053 0.000 2.491 70 G HA2 0.388 4.399 3.960 0.086 0.000 0.242 70 G HA3 0.388 4.399 3.960 0.086 0.000 0.242 70 G C 0.427 175.313 174.900 -0.024 0.000 1.266 70 G CA -0.151 44.945 45.100 -0.006 0.000 0.844 70 G HN 0.814 nan 8.290 nan 0.000 0.571 71 G N -0.735 108.015 108.800 -0.083 0.000 2.502 71 G HA2 0.516 4.527 3.960 0.086 0.000 0.305 71 G HA3 0.516 4.527 3.960 0.086 0.000 0.305 71 G C -0.217 174.611 174.900 -0.120 0.000 1.190 71 G CA -0.789 44.244 45.100 -0.111 0.000 0.933 71 G HN 0.608 nan 8.290 nan 0.000 0.503 72 I N 2.018 122.519 120.570 -0.115 0.000 2.862 72 I HA 0.205 4.426 4.170 0.086 0.000 0.285 72 I C -2.255 173.816 176.117 -0.078 0.000 1.339 72 I CA -1.625 59.612 61.300 -0.105 0.000 1.002 72 I CB 1.941 39.864 38.000 -0.129 0.000 1.618 72 I HN 0.226 nan 8.210 nan 0.000 0.593 73 P HA 0.062 nan 4.420 nan 0.000 0.266 73 P C 0.305 177.578 177.300 -0.046 0.000 1.215 73 P CA 0.298 63.344 63.100 -0.091 0.000 0.763 73 P CB 1.991 33.615 31.700 -0.127 0.000 0.806 74 A N 3.464 126.272 122.820 -0.020 0.000 2.226 74 A HA 0.531 4.902 4.320 0.086 0.000 0.207 74 A C 0.931 178.536 177.584 0.035 0.000 1.293 74 A CA 0.612 52.663 52.037 0.024 0.000 0.968 74 A CB 0.186 19.219 19.000 0.054 0.000 1.044 74 A HN 0.588 nan 8.150 nan 0.000 0.493 75 G N -1.319 107.488 108.800 0.012 0.000 2.659 75 G HA2 0.510 4.521 3.960 0.086 0.000 0.296 75 G HA3 0.510 4.521 3.960 0.086 0.000 0.296 75 G C -1.133 173.773 174.900 0.011 0.000 1.369 75 G CA -0.311 44.805 45.100 0.026 0.000 0.937 75 G HN 0.343 nan 8.290 nan 0.000 0.485 76 C N 0.202 119.517 119.300 0.024 0.000 2.994 76 C HA 0.895 5.406 4.460 0.086 0.000 0.304 76 C C -0.886 174.165 174.990 0.101 0.000 1.273 76 C CA -0.923 58.112 59.018 0.029 0.000 1.537 76 C CB 2.096 29.810 27.740 -0.043 0.000 2.001 76 C HN 0.700 nan 8.230 nan 0.000 0.471 77 Q N 0.490 120.400 119.800 0.184 0.000 2.309 77 Q HA 0.346 4.737 4.340 0.086 0.000 0.273 77 Q C -1.145 175.121 176.000 0.443 0.000 1.040 77 Q CA -0.180 55.831 55.803 0.347 0.000 0.834 77 Q CB 2.095 31.039 28.738 0.344 0.000 1.345 77 Q HN 0.947 nan 8.270 nan 0.000 0.414 78 C N 1.869 121.419 119.300 0.415 0.000 2.401 78 C HA 0.423 4.934 4.460 0.086 0.000 0.365 78 C C 0.398 175.581 174.990 0.321 0.000 1.250 78 C CA -0.090 59.122 59.018 0.323 0.000 2.131 78 C CB 0.493 28.367 27.740 0.222 0.000 2.445 78 C HN 0.784 nan 8.230 nan 0.000 0.550 79 D N 1.815 122.382 120.400 0.279 0.000 2.358 79 D HA 0.214 4.906 4.640 0.086 0.000 0.244 79 D C 1.025 177.216 176.300 -0.182 0.000 1.163 79 D CA -0.081 53.946 54.000 0.045 0.000 0.945 79 D CB 0.676 41.669 40.800 0.322 0.000 1.152 79 D HN 0.690 nan 8.370 nan 0.000 0.451 80 R N 0.563 120.774 120.500 -0.481 0.000 2.087 80 R HA -0.000 4.391 4.340 0.086 0.000 0.213 80 R C 0.648 176.792 176.300 -0.261 0.000 1.137 80 R CA 0.390 56.153 56.100 -0.563 0.000 1.022 80 R CB 0.095 29.674 30.300 -1.201 0.000 0.920 80 R HN 0.419 nan 8.270 nan 0.000 0.451 81 D N 0.388 120.683 120.400 -0.174 0.000 2.348 81 D HA 0.073 4.765 4.640 0.086 0.000 0.216 81 D C -0.236 176.067 176.300 0.005 0.000 0.970 81 D CA 0.707 54.674 54.000 -0.055 0.000 0.889 81 D CB 0.672 41.462 40.800 -0.017 0.000 0.912 81 D HN 0.272 nan 8.370 nan 0.000 0.524 82 A N 0.140 122.970 122.820 0.016 0.000 2.547 82 A HA 0.300 4.671 4.320 0.086 0.000 0.297 82 A C -0.672 176.939 177.584 0.045 0.000 1.056 82 A CA -0.745 51.317 52.037 0.042 0.000 0.688 82 A CB 1.010 20.050 19.000 0.067 0.000 1.282 82 A HN -0.014 nan 8.150 nan 0.000 0.400 83 N N 1.946 120.669 118.700 0.040 0.000 2.739 83 N HA 0.136 4.927 4.740 0.086 0.000 0.266 83 N C -0.408 175.119 175.510 0.028 0.000 1.168 83 N CA 0.166 53.242 53.050 0.043 0.000 1.055 83 N CB 0.071 38.589 38.487 0.051 0.000 1.393 83 N HN 0.718 nan 8.380 nan 0.000 0.514 84 Q N 2.204 122.030 119.800 0.044 0.000 2.421 84 Q HA 0.435 4.827 4.340 0.086 0.000 0.280 84 Q C -1.386 174.639 176.000 0.042 0.000 1.085 84 Q CA -0.946 54.856 55.803 -0.001 0.000 0.807 84 Q CB 1.573 30.301 28.738 -0.017 0.000 1.405 84 Q HN 0.232 nan 8.270 nan 0.000 0.419 85 L N 2.031 123.214 121.223 -0.067 0.000 2.295 85 L HA 0.516 4.907 4.340 0.086 0.000 0.285 85 L C -0.871 175.998 176.870 -0.003 0.000 1.035 85 L CA -0.721 54.114 54.840 -0.007 0.000 0.806 85 L CB 0.779 42.721 42.059 -0.195 0.000 1.214 85 L HN 0.606 nan 8.230 nan 0.000 0.426 86 F N 2.554 122.554 119.950 0.083 0.000 2.405 86 F HA 0.387 4.965 4.527 0.085 0.000 0.355 86 F C 0.089 175.865 175.800 -0.040 0.000 1.121 86 F CA -0.538 57.485 58.000 0.038 0.000 1.112 86 F CB 1.597 40.646 39.000 0.082 0.000 1.126 86 F HN 0.059 nan 8.300 nan 0.000 0.481 87 V N 3.877 123.798 119.914 0.011 0.000 2.409 87 V HA 0.572 4.744 4.120 0.086 0.000 0.291 87 V C -0.031 176.029 176.094 -0.056 0.000 1.020 87 V CA -1.118 61.160 62.300 -0.036 0.000 0.848 87 V CB 1.470 33.234 31.823 -0.098 0.000 0.990 87 V HN 0.827 nan 8.190 nan 0.000 0.430 88 A N 3.578 126.372 122.820 -0.043 0.000 2.396 88 A HA 0.450 4.822 4.320 0.086 0.000 0.279 88 A C -0.101 177.448 177.584 -0.059 0.000 1.165 88 A CA -0.070 51.933 52.037 -0.056 0.000 0.824 88 A CB 0.037 19.013 19.000 -0.040 0.000 1.100 88 A HN 0.814 nan 8.150 nan 0.000 0.516 89 D N 2.820 123.177 120.400 -0.072 0.000 2.391 89 D HA 0.341 5.032 4.640 0.086 0.000 0.245 89 D C 0.667 176.949 176.300 -0.031 0.000 1.069 89 D CA -0.562 53.397 54.000 -0.068 0.000 0.831 89 D CB 1.548 42.287 40.800 -0.103 0.000 1.204 89 D HN 0.387 nan 8.370 nan 0.000 0.503 90 M N 3.087 122.688 119.600 0.002 0.000 2.374 90 M HA -0.028 4.504 4.480 0.086 0.000 0.264 90 M C 1.541 177.918 176.300 0.127 0.000 1.067 90 M CA 1.212 56.565 55.300 0.088 0.000 1.103 90 M CB 0.105 32.785 32.600 0.133 0.000 1.402 90 M HN 0.258 nan 8.290 nan 0.000 0.444 91 R N -1.588 118.929 120.500 0.028 0.000 2.257 91 R HA 0.328 4.719 4.340 0.086 0.000 0.195 91 R C 1.593 177.893 176.300 0.000 0.000 0.921 91 R CA 0.702 56.822 56.100 0.032 0.000 1.069 91 R CB -0.135 30.153 30.300 -0.020 0.000 1.115 91 R HN 0.362 nan 8.270 nan 0.000 0.571 92 L N -0.618 120.588 121.223 -0.028 0.000 2.616 92 L HA 0.294 4.685 4.340 0.086 0.000 0.229 92 L C 1.199 178.033 176.870 -0.060 0.000 1.110 92 L CA 0.450 55.269 54.840 -0.036 0.000 0.884 92 L CB 0.161 42.200 42.059 -0.033 0.000 1.115 92 L HN 0.318 nan 8.230 nan 0.000 0.481 93 G N 1.162 109.917 108.800 -0.075 0.000 2.742 93 G HA2 -0.279 3.732 3.960 0.086 0.000 0.255 93 G HA3 -0.279 3.732 3.960 0.086 0.000 0.255 93 G C -0.834 173.979 174.900 -0.146 0.000 1.322 93 G CA -0.065 44.960 45.100 -0.126 0.000 0.967 93 G HN 0.003 nan 8.290 nan 0.000 0.556 94 L N 1.428 122.538 121.223 -0.189 0.000 2.322 94 L HA 0.868 5.259 4.340 0.086 0.000 0.281 94 L C -0.177 176.594 176.870 -0.165 0.000 1.014 94 L CA -0.677 54.047 54.840 -0.193 0.000 0.815 94 L CB 1.224 43.104 42.059 -0.298 0.000 1.247 94 L HN 0.638 nan 8.230 nan 0.000 0.421 95 L N 4.995 126.138 121.223 -0.133 0.000 2.333 95 L HA 0.736 5.128 4.340 0.086 0.000 0.263 95 L C -1.072 175.672 176.870 -0.211 0.000 1.014 95 L CA -1.177 53.603 54.840 -0.100 0.000 0.820 95 L CB 2.278 44.299 42.059 -0.064 0.000 1.352 95 L HN 0.225 nan 8.230 nan 0.000 0.421 96 V N 2.119 121.898 119.914 -0.227 0.000 2.407 96 V HA 0.415 4.587 4.120 0.086 0.000 0.291 96 V C -0.354 175.638 176.094 -0.169 0.000 1.018 96 V CA -0.577 61.469 62.300 -0.423 0.000 0.842 96 V CB 2.099 33.558 31.823 -0.606 0.000 0.996 96 V HN 0.412 nan 8.190 nan 0.000 0.426 97 V N 4.947 124.766 119.914 -0.159 0.000 2.417 97 V HA 0.479 4.650 4.120 0.086 0.000 0.291 97 V C -0.083 175.951 176.094 -0.101 0.000 1.024 97 V CA -0.753 61.504 62.300 -0.071 0.000 0.861 97 V CB 1.717 33.479 31.823 -0.101 0.000 0.985 97 V HN 0.779 nan 8.190 nan 0.000 0.436 98 Q N 1.713 121.482 119.800 -0.052 0.000 2.249 98 Q HA 0.275 4.667 4.340 0.086 0.000 0.226 98 Q C 1.479 177.455 176.000 -0.039 0.000 0.983 98 Q CA 0.199 55.974 55.803 -0.047 0.000 0.930 98 Q CB 1.069 29.793 28.738 -0.023 0.000 1.193 98 Q HN 0.961 nan 8.270 nan 0.000 0.508 99 T N -2.624 111.920 114.554 -0.016 0.000 2.962 99 T HA -0.135 4.266 4.350 0.086 0.000 0.270 99 T C 0.803 175.533 174.700 0.050 0.000 1.088 99 T CA 1.284 63.404 62.100 0.034 0.000 1.127 99 T CB -0.095 68.822 68.868 0.081 0.000 0.883 99 T HN 0.590 nan 8.240 nan 0.000 0.493 100 D N 1.035 121.453 120.400 0.029 0.000 2.363 100 D HA 0.201 4.893 4.640 0.086 0.000 0.226 100 D C 1.696 178.014 176.300 0.030 0.000 1.020 100 D CA 0.652 54.669 54.000 0.028 0.000 0.892 100 D CB -0.801 40.010 40.800 0.018 0.000 0.900 100 D HN 0.611 nan 8.370 nan 0.000 0.531 101 G N -0.059 108.760 108.800 0.032 0.000 2.195 101 G HA2 -0.265 3.747 3.960 0.086 0.000 0.246 101 G HA3 -0.265 3.747 3.960 0.086 0.000 0.246 101 G C 0.511 175.456 174.900 0.075 0.000 0.984 101 G CA 0.433 45.558 45.100 0.042 0.000 0.633 101 G HN 0.802 nan 8.290 nan 0.000 0.525 102 T N -0.418 114.170 114.554 0.057 0.000 2.904 102 T HA 0.695 5.096 4.350 0.086 0.000 0.290 102 T C -0.047 174.719 174.700 0.111 0.000 1.018 102 T CA 0.221 62.359 62.100 0.063 0.000 1.075 102 T CB 1.753 70.611 68.868 -0.018 0.000 0.986 102 T HN 1.588 nan 8.240 nan 0.000 0.523 103 F N -1.229 118.675 119.950 -0.075 0.000 2.664 103 F HA 0.899 5.478 4.527 0.086 0.000 0.317 103 F C -1.142 174.601 175.800 -0.096 0.000 1.108 103 F CA -1.272 56.668 58.000 -0.101 0.000 0.957 103 F CB 1.588 40.526 39.000 -0.105 0.000 1.365 103 F HN 0.443 nan 8.300 nan 0.000 0.475 104 E N 0.947 121.051 120.200 -0.159 0.000 2.314 104 E HA 0.195 4.597 4.350 0.086 0.000 0.272 104 E C -1.715 174.869 176.600 -0.027 0.000 0.884 104 E CA -0.700 55.553 56.400 -0.244 0.000 0.753 104 E CB 2.415 32.013 29.700 -0.171 0.000 1.213 104 E HN 0.839 nan 8.360 nan 0.000 0.432 105 E N 3.742 123.915 120.200 -0.046 0.000 2.194 105 E HA 0.109 4.510 4.350 0.086 0.000 0.284 105 E C 0.853 177.410 176.600 -0.073 0.000 1.035 105 E CA -0.424 55.984 56.400 0.014 0.000 0.836 105 E CB 0.517 30.239 29.700 0.036 0.000 1.070 105 E HN 0.334 nan 8.360 nan 0.000 0.401 106 I N 2.967 123.458 120.570 -0.131 0.000 2.202 106 I HA -0.036 4.185 4.170 0.086 0.000 0.242 106 I C 0.950 176.978 176.117 -0.148 0.000 1.091 106 I CA 1.106 62.289 61.300 -0.195 0.000 1.368 106 I CB -1.048 36.699 38.000 -0.422 0.000 1.058 106 I HN 0.494 nan 8.210 nan 0.000 0.410 107 A N -0.050 122.677 122.820 -0.156 0.000 2.517 107 A HA 0.478 4.850 4.320 0.086 0.000 0.297 107 A C 0.493 178.017 177.584 -0.101 0.000 1.050 107 A CA -0.583 51.388 52.037 -0.111 0.000 0.694 107 A CB 1.332 20.264 19.000 -0.115 0.000 1.277 107 A HN 0.104 nan 8.150 nan 0.000 0.400 108 K N 0.321 120.682 120.400 -0.065 0.000 2.352 108 K HA 0.169 4.540 4.320 0.086 0.000 0.194 108 K C -0.088 176.483 176.600 -0.047 0.000 1.038 108 K CA 0.809 57.062 56.287 -0.057 0.000 1.023 108 K CB 0.328 32.803 32.500 -0.041 0.000 0.840 108 K HN 0.609 nan 8.250 nan 0.000 0.519 109 K N 1.239 121.617 120.400 -0.038 0.000 2.508 109 K HA 0.096 4.468 4.320 0.086 0.000 0.260 109 K C -1.330 175.270 176.600 -0.001 0.000 0.949 109 K CA -0.839 55.441 56.287 -0.012 0.000 0.834 109 K CB 1.893 34.393 32.500 0.000 0.000 1.365 109 K HN -0.048 nan 8.250 nan 0.000 0.437 110 D N -0.327 120.098 120.400 0.042 0.000 2.447 110 D HA -0.006 4.686 4.640 0.086 0.000 0.265 110 D C 0.992 177.334 176.300 0.070 0.000 1.250 110 D CA -0.381 53.671 54.000 0.086 0.000 1.046 110 D CB 0.294 41.230 40.800 0.228 0.000 1.095 110 D HN 0.403 nan 8.370 nan 0.000 0.555 111 S N -1.368 114.380 115.700 0.079 0.000 2.442 111 S HA -0.165 4.356 4.470 0.086 0.000 0.236 111 S C 1.045 175.666 174.600 0.035 0.000 1.007 111 S CA 0.668 58.897 58.200 0.048 0.000 0.965 111 S CB -0.401 62.821 63.200 0.037 0.000 0.773 111 S HN 0.483 nan 8.310 nan 0.000 0.504 112 E N 0.720 120.946 120.200 0.042 0.000 2.463 112 E HA 0.255 4.656 4.350 0.086 0.000 0.193 112 E C 1.335 177.950 176.600 0.025 0.000 1.041 112 E CA 0.448 56.865 56.400 0.028 0.000 0.879 112 E CB 0.005 29.721 29.700 0.026 0.000 0.997 112 E HN 0.685 nan 8.360 nan 0.000 0.478 113 G N 2.320 111.137 108.800 0.028 0.000 2.162 113 G HA2 -0.350 3.661 3.960 0.086 0.000 0.260 113 G HA3 -0.350 3.661 3.960 0.086 0.000 0.260 113 G C 0.482 175.395 174.900 0.020 0.000 0.976 113 G CA 0.500 45.612 45.100 0.019 0.000 0.655 113 G HN 0.299 nan 8.290 nan 0.000 0.533 114 R N 0.345 120.865 120.500 0.034 0.000 2.390 114 R HA 0.536 4.927 4.340 0.086 0.000 0.291 114 R C 0.737 177.062 176.300 0.042 0.000 1.070 114 R CA -0.793 55.329 56.100 0.037 0.000 1.014 114 R CB 0.345 30.675 30.300 0.050 0.000 1.007 114 R HN 0.215 nan 8.270 nan 0.000 0.466 115 R N 2.576 123.091 120.500 0.024 0.000 2.638 115 R HA -0.100 4.292 4.340 0.086 0.000 0.268 115 R C 0.225 176.546 176.300 0.034 0.000 1.006 115 R CA 0.290 56.397 56.100 0.012 0.000 1.088 115 R CB 0.196 30.493 30.300 -0.005 0.000 0.950 115 R HN 0.500 nan 8.270 nan 0.000 0.419 116 M N 2.073 121.670 119.600 -0.006 0.000 2.243 116 M HA 0.041 4.573 4.480 0.086 0.000 0.341 116 M C -0.438 175.864 176.300 0.002 0.000 1.130 116 M CA 0.939 56.213 55.300 -0.043 0.000 1.162 116 M CB 0.796 33.313 32.600 -0.137 0.000 1.497 116 M HN 0.447 nan 8.290 nan 0.000 0.456 117 Q N 1.749 121.578 119.800 0.047 0.000 2.226 117 Q HA 0.589 4.981 4.340 0.086 0.000 0.256 117 Q C -0.104 175.914 176.000 0.031 0.000 0.962 117 Q CA -0.717 55.147 55.803 0.102 0.000 0.887 117 Q CB 1.431 30.314 28.738 0.242 0.000 1.282 117 Q HN 0.973 nan 8.270 nan 0.000 0.449 118 G N 0.575 109.408 108.800 0.054 0.000 2.380 118 G HA2 0.217 4.228 3.960 0.086 0.000 0.242 118 G HA3 0.217 4.228 3.960 0.086 0.000 0.242 118 G C -0.397 174.508 174.900 0.009 0.000 1.298 118 G CA -0.255 44.869 45.100 0.040 0.000 0.878 118 G HN 0.579 nan 8.290 nan 0.000 0.542 119 C N 2.242 121.524 119.300 -0.029 0.000 2.365 119 C HA 0.454 4.965 4.460 0.086 0.000 0.349 119 C C 1.506 176.468 174.990 -0.048 0.000 1.191 119 C CA -0.755 58.234 59.018 -0.047 0.000 2.114 119 C CB 1.804 29.500 27.740 -0.074 0.000 2.367 119 C HN 0.952 nan 8.230 nan 0.000 0.530 120 N N 0.010 118.668 118.700 -0.070 0.000 2.612 120 N HA 0.069 4.860 4.740 0.086 0.000 0.224 120 N C -0.564 174.938 175.510 -0.013 0.000 1.051 120 N CA 0.597 53.619 53.050 -0.047 0.000 0.889 120 N CB 0.533 38.952 38.487 -0.113 0.000 1.449 120 N HN 0.807 nan 8.380 nan 0.000 0.442 121 D N -0.435 119.950 120.400 -0.025 0.000 2.583 121 D HA 0.452 5.144 4.640 0.086 0.000 0.248 121 D C -1.164 175.131 176.300 -0.009 0.000 1.209 121 D CA -0.310 53.693 54.000 0.004 0.000 0.848 121 D CB 2.307 43.123 40.800 0.027 0.000 1.431 121 D HN 0.341 nan 8.370 nan 0.000 0.436 122 C N 0.086 119.390 119.300 0.006 0.000 3.239 122 C HA 1.035 5.546 4.460 0.086 0.000 0.317 122 C C -1.267 173.731 174.990 0.014 0.000 1.310 122 C CA -0.837 58.168 59.018 -0.022 0.000 1.371 122 C CB 0.793 28.472 27.740 -0.103 0.000 1.714 122 C HN 0.712 nan 8.230 nan 0.000 0.473 123 A N 1.036 123.864 122.820 0.013 0.000 2.402 123 A HA 0.750 5.122 4.320 0.086 0.000 0.291 123 A C -1.227 176.432 177.584 0.126 0.000 1.051 123 A CA -0.207 51.895 52.037 0.108 0.000 0.716 123 A CB 0.631 19.712 19.000 0.134 0.000 1.223 123 A HN 0.859 nan 8.150 nan 0.000 0.425 124 F N 2.446 122.492 119.950 0.160 0.000 2.438 124 F HA 0.322 4.902 4.527 0.088 0.000 0.356 124 F C 0.845 176.712 175.800 0.112 0.000 1.099 124 F CA 0.015 58.037 58.000 0.037 0.000 1.185 124 F CB 1.215 40.215 39.000 0.000 0.000 1.115 124 F HN 0.775 nan 8.300 nan 0.000 0.526 125 D N 2.164 122.765 120.400 0.335 0.000 2.423 125 D HA 0.018 4.709 4.640 0.086 0.000 0.255 125 D C 0.549 177.008 176.300 0.266 0.000 1.174 125 D CA -0.307 53.915 54.000 0.371 0.000 1.008 125 D CB 0.273 41.320 40.800 0.412 0.000 1.101 125 D HN 0.603 nan 8.370 nan 0.000 0.516 126 Y N -1.017 119.412 120.300 0.216 0.000 2.574 126 Y HA -0.082 4.520 4.550 0.088 0.000 0.294 126 Y C 1.388 177.314 175.900 0.043 0.000 1.142 126 Y CA 0.278 58.387 58.100 0.015 0.000 1.314 126 Y CB 0.112 38.430 38.460 -0.238 0.000 0.991 126 Y HN 0.413 nan 8.280 nan 0.000 0.555 127 E N -0.588 119.715 120.200 0.172 0.000 2.479 127 E HA 0.091 4.492 4.350 0.086 0.000 0.193 127 E C 1.485 178.048 176.600 -0.062 0.000 1.049 127 E CA 0.363 56.811 56.400 0.080 0.000 0.870 127 E CB 0.354 30.115 29.700 0.102 0.000 0.944 127 E HN 0.543 nan 8.360 nan 0.000 0.492 128 G N 1.826 110.417 108.800 -0.350 0.000 2.159 128 G HA2 -0.233 3.778 3.960 0.086 0.000 0.256 128 G HA3 -0.233 3.778 3.960 0.086 0.000 0.256 128 G C -0.030 174.741 174.900 -0.215 0.000 0.977 128 G CA -0.214 44.504 45.100 -0.637 0.000 0.652 128 G HN 0.175 nan 8.290 nan 0.000 0.531 129 N N -0.039 118.589 118.700 -0.120 0.000 2.499 129 N HA 0.486 5.277 4.740 0.086 0.000 0.281 129 N C -0.471 174.883 175.510 -0.261 0.000 1.098 129 N CA -0.312 52.608 53.050 -0.217 0.000 0.979 129 N CB 1.839 40.144 38.487 -0.305 0.000 1.121 129 N HN 0.224 nan 8.380 nan 0.000 0.466 130 L N 3.261 124.211 121.223 -0.456 0.000 2.262 130 L HA 0.414 4.806 4.340 0.086 0.000 0.288 130 L C -1.324 175.235 176.870 -0.517 0.000 1.035 130 L CA -0.663 53.822 54.840 -0.593 0.000 0.820 130 L CB 0.210 41.782 42.059 -0.813 0.000 1.204 130 L HN 0.423 nan 8.230 nan 0.000 0.424 131 W N 6.869 128.052 121.300 -0.194 0.000 2.332 131 W HA 0.591 5.301 4.660 0.085 0.000 0.306 131 W C -0.353 176.088 176.519 -0.130 0.000 1.149 131 W CA -0.269 56.994 57.345 -0.137 0.000 1.271 131 W CB 0.463 29.837 29.460 -0.143 0.000 1.243 131 W HN 0.292 nan 8.180 nan 0.000 0.459 132 I N 3.091 123.705 120.570 0.074 0.000 2.530 132 I HA 0.445 4.666 4.170 0.086 0.000 0.297 132 I C 0.293 176.438 176.117 0.046 0.000 1.011 132 I CA -1.151 60.170 61.300 0.034 0.000 1.107 132 I CB 2.004 40.009 38.000 0.009 0.000 1.285 132 I HN 0.285 nan 8.210 nan 0.000 0.436 133 T N 1.686 116.228 114.554 -0.019 0.000 2.795 133 T HA 0.753 5.154 4.350 0.086 0.000 0.282 133 T C -0.222 174.442 174.700 -0.060 0.000 0.980 133 T CA -0.772 61.275 62.100 -0.090 0.000 1.012 133 T CB 1.681 70.452 68.868 -0.161 0.000 0.936 133 T HN 0.722 nan 8.240 nan 0.000 0.457 134 A N 4.766 127.558 122.820 -0.046 0.000 2.842 134 A HA 0.580 4.952 4.320 0.086 0.000 0.339 134 A C -1.751 175.755 177.584 -0.130 0.000 1.177 134 A CA -1.556 50.482 52.037 0.001 0.000 0.797 134 A CB 0.774 19.944 19.000 0.284 0.000 1.094 134 A HN 0.683 nan 8.150 nan 0.000 0.474 135 P HA 0.072 nan 4.420 nan 0.000 0.236 135 P C 0.759 177.850 177.300 -0.350 0.000 1.177 135 P CA 0.923 63.685 63.100 -0.562 0.000 0.773 135 P CB 0.337 31.187 31.700 -1.418 0.000 0.878 136 A N 0.284 123.022 122.820 -0.137 0.000 2.246 136 A HA 0.597 4.968 4.320 0.086 0.000 0.291 136 A C 1.032 178.726 177.584 0.183 0.000 1.103 136 A CA -0.040 52.006 52.037 0.015 0.000 0.844 136 A CB -0.233 18.828 19.000 0.103 0.000 1.136 136 A HN 0.183 nan 8.150 nan 0.000 0.500 137 G N -0.967 107.969 108.800 0.228 0.000 2.546 137 G HA2 0.447 4.458 3.960 0.086 0.000 0.239 137 G HA3 0.447 4.458 3.960 0.086 0.000 0.239 137 G C -0.202 174.751 174.900 0.087 0.000 1.476 137 G CA -0.547 44.667 45.100 0.189 0.000 1.064 137 G HN 0.807 nan 8.290 nan 0.000 0.561 138 E N -0.470 119.741 120.200 0.019 0.000 2.415 138 E HA 0.237 4.639 4.350 0.086 0.000 0.262 138 E C 0.766 177.372 176.600 0.011 0.000 1.038 138 E CA -0.320 56.086 56.400 0.010 0.000 0.921 138 E CB 1.132 30.817 29.700 -0.025 0.000 0.950 138 E HN 0.384 nan 8.360 nan 0.000 0.438 139 V N 0.085 119.994 119.914 -0.009 0.000 3.376 139 V HA 0.294 4.465 4.120 0.086 0.000 0.303 139 V C 0.560 176.600 176.094 -0.090 0.000 1.100 139 V CA -0.593 61.690 62.300 -0.027 0.000 1.126 139 V CB 0.402 32.194 31.823 -0.052 0.000 1.085 139 V HN 0.762 nan 8.190 nan 0.000 0.480 140 A N 2.946 125.680 122.820 -0.143 0.000 2.547 140 A HA 0.345 4.717 4.320 0.086 0.000 0.233 140 A C -0.523 176.818 177.584 -0.406 0.000 1.067 140 A CA -0.172 51.630 52.037 -0.392 0.000 0.763 140 A CB -0.666 18.046 19.000 -0.480 0.000 1.007 140 A HN 0.953 nan 8.150 nan 0.000 0.506 141 P HA 0.073 nan 4.420 nan 0.000 0.242 141 P C 0.452 177.525 177.300 -0.378 0.000 1.197 141 P CA 0.939 63.517 63.100 -0.870 0.000 0.765 141 P CB -0.322 31.105 31.700 -0.454 0.000 0.936 142 A N 0.883 123.573 122.820 -0.216 0.000 2.498 142 A HA 0.060 4.432 4.320 0.086 0.000 0.239 142 A C 0.181 177.753 177.584 -0.019 0.000 1.068 142 A CA -0.088 51.897 52.037 -0.087 0.000 0.766 142 A CB -0.469 18.492 19.000 -0.065 0.000 1.003 142 A HN 0.046 nan 8.150 nan 0.000 0.497 143 D N 0.265 120.677 120.400 0.021 0.000 2.493 143 D HA 0.061 4.752 4.640 0.086 0.000 0.240 143 D C -0.107 176.259 176.300 0.110 0.000 1.142 143 D CA 0.675 54.721 54.000 0.078 0.000 0.872 143 D CB 0.055 40.886 40.800 0.051 0.000 1.173 143 D HN 0.417 nan 8.370 nan 0.000 0.467 144 Y N 3.248 123.571 120.300 0.038 0.000 2.620 144 Y HA 0.232 4.835 4.550 0.089 0.000 0.330 144 Y C 0.240 176.187 175.900 0.079 0.000 1.186 144 Y CA 0.259 58.392 58.100 0.056 0.000 1.467 144 Y CB 0.300 38.800 38.460 0.067 0.000 1.262 144 Y HN 0.389 nan 8.280 nan 0.000 0.550 145 T N 5.278 119.541 114.554 -0.484 0.000 2.900 145 T HA 0.681 5.083 4.350 0.086 0.000 0.303 145 T C -1.195 173.310 174.700 -0.325 0.000 1.142 145 T CA -1.332 60.579 62.100 -0.315 0.000 1.007 145 T CB 1.987 70.798 68.868 -0.095 0.000 1.156 145 T HN 0.856 nan 8.240 nan 0.000 0.490 146 R N -0.217 120.262 120.500 -0.034 0.000 2.651 146 R HA 0.618 5.009 4.340 0.086 0.000 0.278 146 R C -0.045 176.208 176.300 -0.078 0.000 1.010 146 R CA -0.743 55.354 56.100 -0.006 0.000 0.896 146 R CB 1.467 31.808 30.300 0.069 0.000 1.211 146 R HN 0.713 nan 8.270 nan 0.000 0.456 147 S N 2.835 118.230 115.700 -0.508 0.000 2.942 147 S HA 0.002 4.524 4.470 0.086 0.000 0.244 147 S C 1.135 175.669 174.600 -0.111 0.000 1.011 147 S CA -0.362 57.377 58.200 -0.767 0.000 1.102 147 S CB -0.108 62.501 63.200 -0.985 0.000 0.812 147 S HN 0.605 nan 8.310 nan 0.000 0.486 148 M N 1.089 120.718 119.600 0.048 0.000 2.296 148 M HA -0.021 4.511 4.480 0.086 0.000 0.265 148 M C 2.001 178.290 176.300 -0.019 0.000 1.064 148 M CA 1.573 56.862 55.300 -0.017 0.000 1.109 148 M CB -0.883 31.633 32.600 -0.141 0.000 1.396 148 M HN 0.580 nan 8.290 nan 0.000 0.430 149 Q N -1.159 118.641 119.800 0.001 0.000 2.462 149 Q HA 0.082 4.473 4.340 0.086 0.000 0.224 149 Q C 0.073 176.096 176.000 0.038 0.000 0.911 149 Q CA 0.228 56.046 55.803 0.025 0.000 0.925 149 Q CB 0.758 29.524 28.738 0.046 0.000 1.063 149 Q HN 0.257 nan 8.270 nan 0.000 0.572 150 E N 1.453 121.690 120.200 0.061 0.000 2.202 150 E HA 0.231 4.632 4.350 0.086 0.000 0.272 150 E C -0.805 175.792 176.600 -0.005 0.000 0.951 150 E CA -0.351 56.116 56.400 0.113 0.000 0.813 150 E CB 1.273 31.155 29.700 0.304 0.000 1.151 150 E HN 0.039 nan 8.360 nan 0.000 0.398 151 K N 2.421 122.842 120.400 0.035 0.000 2.155 151 K HA 0.134 4.505 4.320 0.086 0.000 0.240 151 K C 0.058 176.688 176.600 0.049 0.000 1.193 151 K CA -0.043 56.228 56.287 -0.026 0.000 1.104 151 K CB -0.550 31.925 32.500 -0.043 0.000 1.558 151 K HN 0.373 nan 8.250 nan 0.000 0.313 152 F N -2.024 117.927 119.950 0.003 0.000 2.735 152 F HA 0.352 4.937 4.527 0.096 0.000 0.308 152 F C 0.562 176.358 175.800 -0.006 0.000 1.112 152 F CA -1.219 56.773 58.000 -0.012 0.000 1.235 152 F CB 0.084 39.073 39.000 -0.018 0.000 1.027 152 F HN 0.049 nan 8.300 nan 0.000 0.528 153 G N 0.948 109.661 108.800 -0.145 0.000 2.390 153 G HA2 0.480 4.491 3.960 0.086 0.000 0.270 153 G HA3 0.480 4.491 3.960 0.086 0.000 0.270 153 G C -0.624 174.288 174.900 0.021 0.000 1.211 153 G CA -0.187 44.847 45.100 -0.110 0.000 0.842 153 G HN 0.295 nan 8.290 nan 0.000 0.519 154 S N 0.247 115.928 115.700 -0.030 0.000 2.726 154 S HA 0.695 5.216 4.470 0.086 0.000 0.308 154 S C -0.557 173.927 174.600 -0.192 0.000 1.115 154 S CA -0.640 57.496 58.200 -0.107 0.000 0.965 154 S CB 1.452 64.498 63.200 -0.256 0.000 1.145 154 S HN 0.421 nan 8.310 nan 0.000 0.532 155 I N 1.598 121.999 120.570 -0.281 0.000 2.509 155 I HA 0.478 4.700 4.170 0.086 0.000 0.293 155 I C -1.250 174.674 176.117 -0.321 0.000 1.020 155 I CA -0.563 60.603 61.300 -0.224 0.000 1.088 155 I CB 1.066 38.953 38.000 -0.188 0.000 1.267 155 I HN 0.630 nan 8.210 nan 0.000 0.430 156 Y N 3.364 123.634 120.300 -0.050 0.000 2.598 156 Y HA 0.560 5.162 4.550 0.088 0.000 0.340 156 Y C -0.028 175.791 175.900 -0.134 0.000 1.038 156 Y CA -0.621 57.438 58.100 -0.069 0.000 1.100 156 Y CB 2.172 40.593 38.460 -0.064 0.000 1.281 156 Y HN 0.567 nan 8.280 nan 0.000 0.488 157 C N 3.148 122.422 119.300 -0.044 0.000 2.478 157 C HA 0.479 4.990 4.460 0.086 0.000 0.334 157 C C -1.268 173.572 174.990 -0.250 0.000 1.106 157 C CA -0.909 57.840 59.018 -0.447 0.000 1.363 157 C CB -1.538 25.657 27.740 -0.908 0.000 1.941 157 C HN 0.661 nan 8.230 nan 0.000 0.436 158 F N 6.669 126.398 119.950 -0.367 0.000 2.404 158 F HA 0.459 5.037 4.527 0.085 0.000 0.359 158 F C 1.033 176.666 175.800 -0.278 0.000 1.134 158 F CA 0.003 57.853 58.000 -0.249 0.000 1.160 158 F CB 0.867 39.751 39.000 -0.193 0.000 1.186 158 F HN 0.724 nan 8.300 nan 0.000 0.526 159 T N 0.769 114.948 114.554 -0.624 0.000 2.816 159 T HA 0.175 4.576 4.350 0.086 0.000 0.282 159 T C 1.490 175.858 174.700 -0.553 0.000 0.993 159 T CA 0.053 61.845 62.100 -0.514 0.000 0.994 159 T CB 1.054 69.710 68.868 -0.352 0.000 1.025 159 T HN 0.649 nan 8.240 nan 0.000 0.529 160 T N -1.138 113.226 114.554 -0.317 0.000 2.833 160 T HA -0.137 4.264 4.350 0.086 0.000 0.269 160 T C 1.164 175.742 174.700 -0.204 0.000 1.054 160 T CA 1.249 63.221 62.100 -0.214 0.000 1.135 160 T CB -0.625 68.171 68.868 -0.120 0.000 0.869 160 T HN 0.833 nan 8.240 nan 0.000 0.466 161 D N 1.262 121.535 120.400 -0.211 0.000 2.352 161 D HA 0.216 4.908 4.640 0.086 0.000 0.236 161 D C 1.448 177.631 176.300 -0.194 0.000 1.148 161 D CA 0.341 54.248 54.000 -0.156 0.000 0.844 161 D CB -0.823 39.912 40.800 -0.108 0.000 0.933 161 D HN 0.609 nan 8.370 nan 0.000 0.507 162 G N 0.682 109.263 108.800 -0.366 0.000 2.153 162 G HA2 -0.272 3.740 3.960 0.086 0.000 0.252 162 G HA3 -0.272 3.740 3.960 0.086 0.000 0.252 162 G C -0.060 174.689 174.900 -0.253 0.000 0.994 162 G CA -0.119 44.740 45.100 -0.402 0.000 0.698 162 G HN 0.384 nan 8.290 nan 0.000 0.521 163 Q N -0.843 118.784 119.800 -0.289 0.000 2.256 163 Q HA 0.602 4.994 4.340 0.086 0.000 0.254 163 Q C 0.173 176.171 176.000 -0.002 0.000 0.916 163 Q CA -0.726 55.022 55.803 -0.091 0.000 0.932 163 Q CB 1.543 30.226 28.738 -0.090 0.000 1.207 163 Q HN 0.348 nan 8.270 nan 0.000 0.426 164 M N 4.251 123.946 119.600 0.159 0.000 2.365 164 M HA 0.338 4.869 4.480 0.086 0.000 0.350 164 M C -1.368 175.030 176.300 0.164 0.000 1.274 164 M CA 0.043 55.475 55.300 0.219 0.000 1.252 164 M CB -0.170 32.511 32.600 0.135 0.000 1.297 164 M HN 0.484 nan 8.290 nan 0.000 0.438 165 I N 3.059 123.702 120.570 0.122 0.000 2.331 165 I HA 0.268 4.490 4.170 0.086 0.000 0.292 165 I C 0.126 176.317 176.117 0.124 0.000 0.998 165 I CA -0.662 60.693 61.300 0.092 0.000 1.267 165 I CB 1.453 39.444 38.000 -0.016 0.000 1.386 165 I HN 0.567 nan 8.210 nan 0.000 0.476 166 Q N 5.018 124.851 119.800 0.055 0.000 2.307 166 Q HA 0.173 4.564 4.340 0.086 0.000 0.259 166 Q C 0.618 176.530 176.000 -0.147 0.000 0.998 166 Q CA -0.362 55.303 55.803 -0.230 0.000 0.923 166 Q CB 1.269 29.834 28.738 -0.289 0.000 1.196 166 Q HN 0.755 nan 8.270 nan 0.000 0.416 167 V N 0.110 119.931 119.914 -0.155 0.000 3.471 167 V HA 0.332 4.503 4.120 0.086 0.000 0.258 167 V C 0.190 176.233 176.094 -0.085 0.000 1.192 167 V CA 0.365 62.616 62.300 -0.082 0.000 1.116 167 V CB 0.524 32.339 31.823 -0.014 0.000 0.792 167 V HN 0.637 nan 8.190 nan 0.000 0.459 168 D N -0.557 119.779 120.400 -0.106 0.000 2.648 168 D HA 0.598 5.289 4.640 0.086 0.000 0.244 168 D C -0.587 175.702 176.300 -0.017 0.000 1.244 168 D CA 0.620 54.614 54.000 -0.010 0.000 0.772 168 D CB 2.445 43.331 40.800 0.144 0.000 1.379 168 D HN 0.463 nan 8.370 nan 0.000 0.428 169 T N -1.694 112.860 114.554 0.000 0.000 2.716 169 T HA 0.716 5.117 4.350 0.086 0.000 0.286 169 T C 0.044 174.691 174.700 -0.088 0.000 1.052 169 T CA -0.076 62.014 62.100 -0.015 0.000 1.024 169 T CB 1.119 69.956 68.868 -0.050 0.000 1.349 169 T HN 1.301 nan 8.240 nan 0.000 0.525 170 A N -0.227 122.549 122.820 -0.074 0.000 2.846 170 A HA -0.041 4.330 4.320 0.086 0.000 0.287 170 A C -0.153 177.250 177.584 -0.301 0.000 1.469 170 A CA 0.282 52.224 52.037 -0.157 0.000 0.757 170 A CB -2.755 16.129 19.000 -0.195 0.000 1.033 170 A HN 0.744 nan 8.150 nan 0.000 0.516 171 F N -0.844 119.005 119.950 -0.169 0.000 2.425 171 F HA 0.508 5.084 4.527 0.081 0.000 0.331 171 F C 0.998 176.708 175.800 -0.151 0.000 1.085 171 F CA -0.131 57.757 58.000 -0.186 0.000 1.028 171 F CB 1.451 40.331 39.000 -0.200 0.000 1.177 171 F HN 0.356 nan 8.300 nan 0.000 0.487 172 Q N 3.853 123.729 119.800 0.125 0.000 2.673 172 Q HA 0.227 4.619 4.340 0.086 0.000 0.224 172 Q C -1.123 174.989 176.000 0.186 0.000 1.226 172 Q CA -0.430 55.419 55.803 0.076 0.000 1.019 172 Q CB -0.211 28.573 28.738 0.078 0.000 1.312 172 Q HN 0.698 nan 8.270 nan 0.000 0.566 173 F N 2.816 122.713 119.950 -0.088 0.000 2.535 173 F HA -0.163 4.408 4.527 0.072 0.000 0.386 173 F C -2.299 173.472 175.800 -0.049 0.000 1.115 173 F CA -0.446 57.502 58.000 -0.087 0.000 1.261 173 F CB -0.182 38.768 39.000 -0.083 0.000 1.785 173 F HN 0.437 nan 8.300 nan 0.000 0.793 174 P HA 0.084 nan 4.420 nan 0.000 0.271 174 P C -0.324 176.823 177.300 -0.255 0.000 1.216 174 P CA 0.263 63.197 63.100 -0.277 0.000 0.771 174 P CB 1.523 32.948 31.700 -0.457 0.000 0.864 175 N N 2.081 120.721 118.700 -0.100 0.000 2.927 175 N HA 0.149 4.940 4.740 0.086 0.000 0.156 175 N C 0.558 176.058 175.510 -0.017 0.000 1.474 175 N CA 0.216 53.254 53.050 -0.020 0.000 1.124 175 N CB -0.223 38.364 38.487 0.167 0.000 1.132 175 N HN 0.413 nan 8.380 nan 0.000 0.444 176 G N 1.040 109.854 108.800 0.024 0.000 2.527 176 G HA2 0.461 4.472 3.960 0.086 0.000 0.248 176 G HA3 0.461 4.472 3.960 0.086 0.000 0.248 176 G C -0.541 174.338 174.900 -0.035 0.000 1.231 176 G CA -0.081 45.029 45.100 0.016 0.000 0.838 176 G HN 0.448 nan 8.290 nan 0.000 0.570 177 I N 0.200 120.751 120.570 -0.032 0.000 2.775 177 I HA 0.672 4.893 4.170 0.086 0.000 0.295 177 I C -0.624 175.463 176.117 -0.051 0.000 1.287 177 I CA -0.781 60.481 61.300 -0.064 0.000 1.029 177 I CB 2.049 40.021 38.000 -0.047 0.000 1.282 177 I HN 0.818 nan 8.210 nan 0.000 0.426 178 A N 5.728 128.484 122.820 -0.107 0.000 2.606 178 A HA 0.824 5.195 4.320 0.086 0.000 0.293 178 A C -1.995 175.548 177.584 -0.068 0.000 1.082 178 A CA -0.524 51.482 52.037 -0.052 0.000 0.685 178 A CB 1.988 20.881 19.000 -0.178 0.000 1.284 178 A HN 0.400 nan 8.150 nan 0.000 0.408 179 V N 1.163 121.068 119.914 -0.017 0.000 2.495 179 V HA 0.590 4.761 4.120 0.086 0.000 0.298 179 V C 0.169 176.007 176.094 -0.427 0.000 1.031 179 V CA -0.589 61.529 62.300 -0.304 0.000 0.871 179 V CB 1.650 33.219 31.823 -0.423 0.000 0.988 179 V HN 0.925 nan 8.190 nan 0.000 0.432 180 R N 3.653 123.760 120.500 -0.655 0.000 2.265 180 R HA 0.459 4.851 4.340 0.086 0.000 0.319 180 R C -0.709 175.118 176.300 -0.788 0.000 1.006 180 R CA -0.404 55.150 56.100 -0.909 0.000 0.880 180 R CB 0.580 30.323 30.300 -0.928 0.000 1.077 180 R HN 0.810 nan 8.270 nan 0.000 0.454 181 H N 3.985 122.875 119.070 -0.299 0.000 2.573 181 H HA 0.283 4.891 4.556 0.087 0.000 0.351 181 H C 0.257 175.705 175.328 0.200 0.000 1.163 181 H CA -0.778 55.256 56.048 -0.024 0.000 1.205 181 H CB 1.528 31.165 29.762 -0.207 0.000 1.605 181 H HN 0.356 nan 8.280 nan 0.000 0.525 182 M N 1.300 121.082 119.600 0.302 0.000 2.163 182 M HA -0.015 4.517 4.480 0.086 0.000 0.305 182 M C 1.301 177.665 176.300 0.107 0.000 1.166 182 M CA -0.243 55.087 55.300 0.050 0.000 1.132 182 M CB 0.247 32.757 32.600 -0.150 0.000 1.413 182 M HN 0.548 nan 8.290 nan 0.000 0.478 183 N N 1.614 120.346 118.700 0.054 0.000 2.205 183 N HA -0.179 4.612 4.740 0.086 0.000 0.186 183 N C 0.805 176.363 175.510 0.080 0.000 1.015 183 N CA 1.444 54.537 53.050 0.071 0.000 0.862 183 N CB -0.388 38.124 38.487 0.043 0.000 0.986 183 N HN 0.578 nan 8.380 nan 0.000 0.429 184 D N -1.228 119.208 120.400 0.060 0.000 2.363 184 D HA 0.063 4.754 4.640 0.086 0.000 0.226 184 D C 1.219 177.577 176.300 0.096 0.000 1.020 184 D CA 0.850 54.885 54.000 0.059 0.000 0.892 184 D CB -0.424 40.394 40.800 0.029 0.000 0.900 184 D HN 0.274 nan 8.370 nan 0.000 0.531 185 G N 0.308 109.208 108.800 0.166 0.000 2.176 185 G HA2 -0.302 3.710 3.960 0.086 0.000 0.232 185 G HA3 -0.302 3.710 3.960 0.086 0.000 0.232 185 G C 0.258 175.341 174.900 0.305 0.000 0.986 185 G CA -0.043 45.226 45.100 0.281 0.000 0.643 185 G HN 0.586 nan 8.290 nan 0.000 0.522 186 R N 1.369 122.000 120.500 0.219 0.000 2.347 186 R HA 0.440 4.832 4.340 0.086 0.000 0.304 186 R C -2.490 173.992 176.300 0.303 0.000 1.072 186 R CA -1.433 54.795 56.100 0.214 0.000 0.980 186 R CB 0.582 30.942 30.300 0.099 0.000 0.986 186 R HN 0.079 nan 8.270 nan 0.000 0.448 187 P HA 0.068 nan 4.420 nan 0.000 0.276 187 P C -1.151 176.213 177.300 0.106 0.000 1.235 187 P CA 0.115 63.265 63.100 0.082 0.000 0.772 187 P CB 0.360 32.104 31.700 0.074 0.000 0.871 188 Y N 1.089 121.262 120.300 -0.211 0.000 2.515 188 Y HA 0.425 5.028 4.550 0.088 0.000 0.267 188 Y C -0.145 175.643 175.900 -0.187 0.000 1.058 188 Y CA -0.216 57.794 58.100 -0.150 0.000 1.231 188 Y CB 0.300 38.708 38.460 -0.086 0.000 1.350 188 Y HN 0.269 nan 8.280 nan 0.000 0.554 189 Q N 1.520 120.931 119.800 -0.649 0.000 2.315 189 Q HA 0.536 4.927 4.340 0.086 0.000 0.273 189 Q C -2.392 173.275 176.000 -0.555 0.000 1.053 189 Q CA -1.081 54.370 55.803 -0.587 0.000 0.817 189 Q CB 2.731 31.031 28.738 -0.730 0.000 1.326 189 Q HN 0.379 nan 8.270 nan 0.000 0.423 190 L N 4.527 125.479 121.223 -0.451 0.000 2.322 190 L HA 0.583 4.974 4.340 0.086 0.000 0.281 190 L C -1.501 175.191 176.870 -0.297 0.000 1.014 190 L CA -0.471 54.095 54.840 -0.457 0.000 0.815 190 L CB 1.472 43.170 42.059 -0.602 0.000 1.247 190 L HN 0.591 nan 8.230 nan 0.000 0.421 191 I N 6.090 126.470 120.570 -0.316 0.000 2.406 191 I HA 0.449 4.671 4.170 0.086 0.000 0.290 191 I C -0.665 175.339 176.117 -0.188 0.000 0.999 191 I CA -0.610 60.490 61.300 -0.334 0.000 1.124 191 I CB 1.735 39.402 38.000 -0.555 0.000 1.289 191 I HN 0.266 nan 8.210 nan 0.000 0.441 192 V N 5.161 125.030 119.914 -0.075 0.000 2.531 192 V HA 0.605 4.777 4.120 0.086 0.000 0.301 192 V C 0.380 176.480 176.094 0.010 0.000 1.034 192 V CA -0.826 61.432 62.300 -0.070 0.000 0.865 192 V CB 1.778 33.521 31.823 -0.134 0.000 0.995 192 V HN 0.860 nan 8.190 nan 0.000 0.424 193 A N 3.555 126.362 122.820 -0.021 0.000 2.366 193 A HA 0.602 4.973 4.320 0.086 0.000 0.272 193 A C 0.079 177.727 177.584 0.106 0.000 1.135 193 A CA -0.239 51.833 52.037 0.058 0.000 0.804 193 A CB 0.342 19.372 19.000 0.050 0.000 1.064 193 A HN 0.888 nan 8.150 nan 0.000 0.499 194 E N 2.723 123.065 120.200 0.237 0.000 2.256 194 E HA 0.252 4.654 4.350 0.086 0.000 0.243 194 E C 0.449 177.190 176.600 0.235 0.000 0.925 194 E CA -0.299 56.278 56.400 0.296 0.000 0.748 194 E CB 0.455 30.486 29.700 0.552 0.000 1.206 194 E HN 0.766 nan 8.360 nan 0.000 0.428 195 T N 4.204 118.885 114.554 0.212 0.000 2.505 195 T HA -0.158 4.244 4.350 0.086 0.000 0.259 195 T C -0.955 173.794 174.700 0.082 0.000 1.158 195 T CA 1.762 63.947 62.100 0.143 0.000 1.190 195 T CB -0.980 67.952 68.868 0.107 0.000 0.864 195 T HN 0.528 nan 8.240 nan 0.000 0.413 196 P HA -0.088 nan 4.420 nan 0.000 0.219 196 P C 1.472 178.795 177.300 0.039 0.000 1.146 196 P CA 1.669 64.777 63.100 0.012 0.000 0.808 196 P CB -0.504 31.194 31.700 -0.003 0.000 0.779 197 T N -4.250 110.364 114.554 0.099 0.000 3.129 197 T HA 0.103 4.505 4.350 0.086 0.000 0.251 197 T C 0.804 175.561 174.700 0.096 0.000 1.117 197 T CA -0.161 62.006 62.100 0.111 0.000 1.034 197 T CB -0.716 68.263 68.868 0.187 0.000 0.968 197 T HN -0.071 nan 8.240 nan 0.000 0.526 198 K N 0.607 121.057 120.400 0.083 0.000 3.071 198 K HA -0.130 4.241 4.320 0.086 0.000 0.265 198 K C -0.552 176.094 176.600 0.077 0.000 1.060 198 K CA 0.842 57.178 56.287 0.082 0.000 0.767 198 K CB -1.932 30.605 32.500 0.061 0.000 1.241 198 K HN 0.611 nan 8.250 nan 0.000 0.486 199 K N 0.143 120.578 120.400 0.058 0.000 2.328 199 K HA 0.621 4.992 4.320 0.086 0.000 0.246 199 K C 0.003 176.561 176.600 -0.070 0.000 0.955 199 K CA -0.881 55.344 56.287 -0.103 0.000 0.817 199 K CB 1.753 34.124 32.500 -0.214 0.000 1.208 199 K HN -0.037 nan 8.250 nan 0.000 0.432 200 L N 2.193 123.278 121.223 -0.231 0.000 2.325 200 L HA 0.448 4.840 4.340 0.086 0.000 0.281 200 L C -1.262 175.501 176.870 -0.179 0.000 1.004 200 L CA -0.765 54.006 54.840 -0.116 0.000 0.823 200 L CB 0.935 42.912 42.059 -0.138 0.000 1.236 200 L HN 0.509 nan 8.230 nan 0.000 0.415 201 W N 2.038 123.315 121.300 -0.038 0.000 2.512 201 W HA 0.550 5.216 4.660 0.009 0.000 0.335 201 W C 0.342 176.765 176.519 -0.161 0.000 1.088 201 W CA -0.249 57.065 57.345 -0.052 0.000 1.236 201 W CB 2.018 31.518 29.460 0.067 0.000 1.307 201 W HN 0.445 nan 8.180 nan 0.000 0.567 202 S N 1.619 117.324 115.700 0.008 0.000 2.568 202 S HA 0.788 5.309 4.470 0.086 0.000 0.293 202 S C -1.487 172.974 174.600 -0.232 0.000 1.089 202 S CA -0.790 57.321 58.200 -0.149 0.000 0.945 202 S CB 1.492 64.541 63.200 -0.252 0.000 1.077 202 S HN 0.421 nan 8.310 nan 0.000 0.485 203 Y N -0.384 119.847 120.300 -0.116 0.000 2.581 203 Y HA 0.474 5.076 4.550 0.087 0.000 0.345 203 Y C -0.591 175.216 175.900 -0.155 0.000 1.036 203 Y CA -1.115 56.931 58.100 -0.090 0.000 1.042 203 Y CB 1.579 39.969 38.460 -0.116 0.000 1.289 203 Y HN 0.578 nan 8.280 nan 0.000 0.471 204 D N 2.159 122.609 120.400 0.083 0.000 2.225 204 D HA 0.334 5.025 4.640 0.086 0.000 0.248 204 D C -0.473 175.818 176.300 -0.014 0.000 1.096 204 D CA -0.004 54.006 54.000 0.017 0.000 0.863 204 D CB 1.549 42.385 40.800 0.060 0.000 1.156 204 D HN 0.382 nan 8.370 nan 0.000 0.450 205 I N 3.446 123.966 120.570 -0.083 0.000 2.291 205 I HA 0.028 4.250 4.170 0.086 0.000 0.292 205 I C 1.517 177.648 176.117 0.023 0.000 1.064 205 I CA -0.359 60.882 61.300 -0.099 0.000 1.269 205 I CB 0.773 38.640 38.000 -0.222 0.000 1.418 205 I HN 0.002 nan 8.210 nan 0.000 0.485 206 K N 4.408 124.840 120.400 0.053 0.000 2.361 206 K HA 0.301 4.673 4.320 0.086 0.000 0.196 206 K C 0.719 177.365 176.600 0.078 0.000 1.039 206 K CA 0.089 56.415 56.287 0.066 0.000 1.001 206 K CB 0.575 33.112 32.500 0.061 0.000 0.795 206 K HN 0.838 nan 8.250 nan 0.000 0.495 207 G N 0.725 109.591 108.800 0.109 0.000 2.320 207 G HA2 0.202 4.213 3.960 0.086 0.000 0.296 207 G HA3 0.202 4.213 3.960 0.086 0.000 0.296 207 G C -3.187 171.821 174.900 0.179 0.000 1.306 207 G CA -1.016 44.154 45.100 0.117 0.000 0.836 207 G HN -0.303 nan 8.290 nan 0.000 0.517 208 P HA 0.356 nan 4.420 nan 0.000 0.261 208 P C 0.663 177.968 177.300 0.009 0.000 1.203 208 P CA 1.832 64.968 63.100 0.060 0.000 0.767 208 P CB 1.038 32.725 31.700 -0.021 0.000 0.785 209 A N 2.769 125.550 122.820 -0.065 0.000 2.899 209 A HA -0.263 4.108 4.320 0.086 0.000 0.257 209 A C 0.048 177.706 177.584 0.124 0.000 1.335 209 A CA 1.131 53.105 52.037 -0.106 0.000 0.924 209 A CB -2.464 16.432 19.000 -0.174 0.000 1.105 209 A HN 0.524 nan 8.150 nan 0.000 0.765 210 K N 0.396 120.944 120.400 0.247 0.000 2.507 210 K HA 0.688 5.059 4.320 0.086 0.000 0.253 210 K C -0.194 176.491 176.600 0.142 0.000 0.969 210 K CA 0.163 56.542 56.287 0.153 0.000 0.908 210 K CB 1.130 33.689 32.500 0.099 0.000 1.127 210 K HN 0.706 nan 8.250 nan 0.000 0.437 211 I N -1.275 119.348 120.570 0.088 0.000 2.569 211 I HA 0.600 4.821 4.170 0.086 0.000 0.296 211 I C -0.563 175.624 176.117 0.118 0.000 1.028 211 I CA -0.756 60.560 61.300 0.026 0.000 1.082 211 I CB 2.170 40.041 38.000 -0.216 0.000 1.264 211 I HN 0.415 nan 8.210 nan 0.000 0.429 212 E N 2.309 122.611 120.200 0.170 0.000 2.459 212 E HA 0.396 4.798 4.350 0.086 0.000 0.275 212 E C -1.041 175.665 176.600 0.176 0.000 0.987 212 E CA -1.159 55.341 56.400 0.167 0.000 0.828 212 E CB 1.048 30.807 29.700 0.098 0.000 1.428 212 E HN 0.671 nan 8.360 nan 0.000 0.457 213 N N 1.800 120.565 118.700 0.108 0.000 2.667 213 N HA -0.201 4.591 4.740 0.086 0.000 0.263 213 N C -0.793 174.717 175.510 0.001 0.000 1.038 213 N CA 0.856 53.941 53.050 0.059 0.000 0.749 213 N CB -0.927 37.593 38.487 0.056 0.000 0.892 213 N HN 0.421 nan 8.380 nan 0.000 0.546 214 K N 1.167 121.533 120.400 -0.057 0.000 2.472 214 K HA 0.063 4.435 4.320 0.086 0.000 0.280 214 K C -0.154 176.442 176.600 -0.007 0.000 1.028 214 K CA 0.542 56.666 56.287 -0.272 0.000 1.045 214 K CB 0.475 32.834 32.500 -0.236 0.000 0.902 214 K HN 0.166 nan 8.250 nan 0.000 0.478 215 K N 2.498 122.923 120.400 0.042 0.000 2.527 215 K HA 0.226 4.597 4.320 0.086 0.000 0.260 215 K C -1.294 175.245 176.600 -0.102 0.000 0.937 215 K CA -0.987 55.331 56.287 0.052 0.000 0.826 215 K CB 2.255 34.767 32.500 0.020 0.000 1.359 215 K HN 0.192 nan 8.250 nan 0.000 0.434 216 V N 2.783 122.444 119.914 -0.422 0.000 2.381 216 V HA -0.010 4.162 4.120 0.086 0.000 0.257 216 V C 0.445 176.305 176.094 -0.391 0.000 1.057 216 V CA 0.130 61.939 62.300 -0.819 0.000 1.013 216 V CB -0.243 31.122 31.823 -0.763 0.000 1.069 216 V HN 0.832 nan 8.190 nan 0.000 0.484 217 W N 4.872 125.871 121.300 -0.501 0.000 2.481 217 W HA 0.363 5.068 4.660 0.076 0.000 0.293 217 W C 1.076 177.361 176.519 -0.390 0.000 1.201 217 W CA 0.892 58.028 57.345 -0.348 0.000 1.328 217 W CB 0.335 29.632 29.460 -0.272 0.000 1.112 217 W HN 0.583 nan 8.180 nan 0.000 0.546 218 G N -0.475 108.120 108.800 -0.342 0.000 2.659 218 G HA2 0.377 4.389 3.960 0.086 0.000 0.296 218 G HA3 0.377 4.389 3.960 0.086 0.000 0.296 218 G C -2.038 172.575 174.900 -0.479 0.000 1.369 218 G CA -0.733 44.067 45.100 -0.500 0.000 0.937 218 G HN 0.065 nan 8.290 nan 0.000 0.485 219 H N 1.796 120.906 119.070 0.067 0.000 2.511 219 H HA 0.285 4.884 4.556 0.071 0.000 0.328 219 H C -0.164 175.302 175.328 0.230 0.000 1.044 219 H CA -0.480 55.620 56.048 0.085 0.000 1.212 219 H CB 1.956 31.729 29.762 0.018 0.000 1.428 219 H HN 0.173 nan 8.280 nan 0.000 0.483 220 I N 5.540 126.274 120.570 0.274 0.000 2.416 220 I HA 0.127 4.348 4.170 0.086 0.000 0.288 220 I C -1.952 174.274 176.117 0.182 0.000 1.051 220 I CA -2.290 59.169 61.300 0.266 0.000 1.375 220 I CB 0.570 38.702 38.000 0.221 0.000 1.407 220 I HN 0.250 nan 8.210 nan 0.000 0.516 221 P HA 0.343 nan 4.420 nan 0.000 0.272 221 P C 0.055 177.462 177.300 0.179 0.000 1.223 221 P CA 0.316 63.470 63.100 0.089 0.000 0.784 221 P CB 0.626 32.322 31.700 -0.005 0.000 0.923 222 G N 0.786 109.670 108.800 0.140 0.000 2.690 222 G HA2 -0.010 4.002 3.960 0.086 0.000 0.686 222 G HA3 -0.010 4.002 3.960 0.086 0.000 0.686 222 G C 0.193 175.142 174.900 0.082 0.000 1.277 222 G CA -0.114 45.133 45.100 0.245 0.000 0.799 222 G HN 0.633 nan 8.290 nan 0.000 0.613 223 T N -1.934 112.673 114.554 0.088 0.000 3.084 223 T HA 0.348 4.749 4.350 0.086 0.000 0.270 223 T C 0.938 175.608 174.700 -0.051 0.000 1.008 223 T CA 0.784 62.868 62.100 -0.026 0.000 0.900 223 T CB -0.212 68.662 68.868 0.010 0.000 1.084 223 T HN 1.380 nan 8.240 nan 0.000 0.538 224 H N 0.840 119.932 119.070 0.037 0.000 2.730 224 H HA 0.369 4.985 4.556 0.100 0.000 0.376 224 H C -0.436 174.929 175.328 0.063 0.000 1.299 224 H CA -0.236 55.840 56.048 0.046 0.000 1.447 224 H CB 0.498 30.288 29.762 0.048 0.000 1.493 224 H HN 0.028 nan 8.280 nan 0.000 0.619 225 E N 0.472 120.742 120.200 0.117 0.000 2.316 225 E HA 0.360 4.761 4.350 0.086 0.000 0.275 225 E C 0.873 177.595 176.600 0.204 0.000 1.029 225 E CA 0.766 57.211 56.400 0.076 0.000 0.871 225 E CB 1.090 30.850 29.700 0.099 0.000 1.022 225 E HN 0.918 nan 8.360 nan 0.000 0.418 226 G N 1.236 110.088 108.800 0.086 0.000 2.295 226 G HA2 0.329 4.341 3.960 0.086 0.000 0.195 226 G HA3 0.329 4.341 3.960 0.086 0.000 0.195 226 G C 0.074 175.026 174.900 0.087 0.000 1.269 226 G CA 0.002 45.221 45.100 0.198 0.000 1.170 226 G HN 1.019 nan 8.290 nan 0.000 0.511 227 G N -1.474 107.485 108.800 0.266 0.000 2.302 227 G HA2 0.576 4.587 3.960 0.086 0.000 0.264 227 G HA3 0.576 4.587 3.960 0.086 0.000 0.264 227 G C 0.228 175.274 174.900 0.244 0.000 1.335 227 G CA 1.070 46.299 45.100 0.214 0.000 0.982 227 G HN 2.456 nan 8.290 nan 0.000 0.473 228 A N 0.158 123.094 122.820 0.194 0.000 2.545 228 A HA 0.496 4.867 4.320 0.086 0.000 0.253 228 A C 0.686 178.368 177.584 0.163 0.000 1.074 228 A CA 1.615 53.761 52.037 0.182 0.000 0.760 228 A CB 0.171 19.259 19.000 0.147 0.000 1.005 228 A HN 0.775 nan 8.150 nan 0.000 0.506 229 D N 2.118 122.622 120.400 0.173 0.000 3.180 229 D HA 0.338 5.029 4.640 0.086 0.000 0.226 229 D C 1.079 177.458 176.300 0.132 0.000 1.252 229 D CA 0.865 54.957 54.000 0.154 0.000 1.287 229 D CB 0.127 41.038 40.800 0.185 0.000 0.919 229 D HN 0.627 nan 8.370 nan 0.000 0.186 230 G N 0.317 109.205 108.800 0.145 0.000 2.507 230 G HA2 0.551 4.563 3.960 0.086 0.000 0.271 230 G HA3 0.551 4.563 3.960 0.086 0.000 0.271 230 G C 0.039 175.005 174.900 0.110 0.000 1.189 230 G CA -0.149 45.030 45.100 0.131 0.000 0.859 230 G HN 0.477 nan 8.290 nan 0.000 0.542 231 M N -0.208 119.440 119.600 0.080 0.000 2.644 231 M HA 0.743 5.275 4.480 0.086 0.000 0.273 231 M C -2.215 174.100 176.300 0.024 0.000 1.253 231 M CA -0.998 54.316 55.300 0.023 0.000 0.852 231 M CB 2.947 35.505 32.600 -0.071 0.000 1.708 231 M HN 0.340 nan 8.290 nan 0.000 0.471 232 D N 0.615 121.003 120.400 -0.020 0.000 2.706 232 D HA 0.472 5.163 4.640 0.086 0.000 0.225 232 D C -1.992 174.322 176.300 0.024 0.000 1.241 232 D CA -0.192 53.842 54.000 0.056 0.000 0.784 232 D CB 2.257 43.193 40.800 0.227 0.000 1.521 232 D HN 0.594 nan 8.370 nan 0.000 0.461 233 F N 1.283 121.314 119.950 0.135 0.000 2.371 233 F HA 0.210 4.790 4.527 0.087 0.000 0.329 233 F C 1.283 177.121 175.800 0.064 0.000 1.107 233 F CA -0.418 57.647 58.000 0.109 0.000 1.137 233 F CB 0.972 40.002 39.000 0.051 0.000 1.214 233 F HN 0.198 nan 8.300 nan 0.000 0.536 234 D N 0.180 120.767 120.400 0.313 0.000 2.466 234 D HA 0.086 4.778 4.640 0.086 0.000 0.262 234 D C 0.720 177.059 176.300 0.065 0.000 1.177 234 D CA -0.556 53.476 54.000 0.054 0.000 1.035 234 D CB 0.177 41.229 40.800 0.421 0.000 1.105 234 D HN 0.723 nan 8.370 nan 0.000 0.551 235 E N -0.956 119.236 120.200 -0.015 0.000 2.333 235 E HA -0.208 4.193 4.350 0.086 0.000 0.198 235 E C 0.036 176.680 176.600 0.074 0.000 1.007 235 E CA 1.002 57.413 56.400 0.019 0.000 0.845 235 E CB -0.243 29.451 29.700 -0.010 0.000 0.766 235 E HN 0.292 nan 8.360 nan 0.000 0.507 236 D N 0.596 121.073 120.400 0.128 0.000 2.342 236 D HA 0.058 4.749 4.640 0.086 0.000 0.221 236 D C -0.303 176.093 176.300 0.159 0.000 1.101 236 D CA 0.003 54.083 54.000 0.133 0.000 0.837 236 D CB 0.175 41.062 40.800 0.146 0.000 0.938 236 D HN 0.114 nan 8.370 nan 0.000 0.508 237 N N 0.395 119.195 118.700 0.167 0.000 2.818 237 N HA -0.195 4.596 4.740 0.086 0.000 0.250 237 N C -0.798 174.991 175.510 0.465 0.000 1.108 237 N CA 0.386 53.529 53.050 0.154 0.000 0.745 237 N CB -2.109 36.346 38.487 -0.052 0.000 1.104 237 N HN 0.393 nan 8.380 nan 0.000 0.557 238 N N 0.479 119.468 118.700 0.482 0.000 2.514 238 N HA 0.374 5.165 4.740 0.086 0.000 0.277 238 N C -0.153 175.655 175.510 0.495 0.000 1.126 238 N CA -0.498 52.846 53.050 0.489 0.000 0.978 238 N CB 1.004 39.767 38.487 0.461 0.000 1.106 238 N HN 0.112 nan 8.380 nan 0.000 0.461 239 L N 3.462 124.923 121.223 0.398 0.000 2.257 239 L HA 0.399 4.790 4.340 0.086 0.000 0.290 239 L C -1.470 175.487 176.870 0.145 0.000 1.044 239 L CA -0.453 54.410 54.840 0.039 0.000 0.810 239 L CB 0.478 42.459 42.059 -0.130 0.000 1.193 239 L HN 0.415 nan 8.230 nan 0.000 0.425 240 L N 6.333 127.570 121.223 0.024 0.000 2.264 240 L HA 0.544 4.936 4.340 0.086 0.000 0.289 240 L C -0.518 176.382 176.870 0.050 0.000 1.044 240 L CA -0.066 54.775 54.840 0.003 0.000 0.807 240 L CB 1.589 43.563 42.059 -0.142 0.000 1.192 240 L HN 0.306 nan 8.230 nan 0.000 0.425 241 V N 2.487 122.478 119.914 0.128 0.000 2.487 241 V HA 0.660 4.831 4.120 0.086 0.000 0.298 241 V C 0.250 176.438 176.094 0.156 0.000 1.028 241 V CA -1.102 61.290 62.300 0.153 0.000 0.860 241 V CB 1.668 33.641 31.823 0.249 0.000 0.991 241 V HN 0.809 nan 8.190 nan 0.000 0.427 242 A N 3.503 126.417 122.820 0.158 0.000 2.438 242 A HA 0.261 4.632 4.320 0.086 0.000 0.280 242 A C 0.422 178.126 177.584 0.200 0.000 1.160 242 A CA 0.032 52.175 52.037 0.176 0.000 0.821 242 A CB -0.512 18.608 19.000 0.200 0.000 1.101 242 A HN 0.939 nan 8.150 nan 0.000 0.515 243 N N 3.139 121.947 118.700 0.181 0.000 2.767 243 N HA 0.210 5.001 4.740 0.086 0.000 0.238 243 N C -0.679 174.963 175.510 0.219 0.000 1.083 243 N CA -0.471 52.711 53.050 0.220 0.000 0.964 243 N CB -0.028 38.566 38.487 0.178 0.000 1.252 243 N HN 0.577 nan 8.380 nan 0.000 0.512 244 F N 2.928 122.952 119.950 0.124 0.000 2.593 244 F HA 0.102 4.680 4.527 0.086 0.000 0.393 244 F C 1.561 177.443 175.800 0.136 0.000 1.037 244 F CA 1.716 59.770 58.000 0.090 0.000 1.195 244 F CB 0.253 39.290 39.000 0.060 0.000 1.034 244 F HN 0.670 nan 8.300 nan 0.000 0.552 245 G N 2.839 111.524 108.800 -0.192 0.000 2.176 245 G HA2 -0.330 3.681 3.960 0.086 0.000 0.253 245 G HA3 -0.330 3.681 3.960 0.086 0.000 0.253 245 G C 0.927 175.559 174.900 -0.448 0.000 0.979 245 G CA 0.635 45.670 45.100 -0.109 0.000 0.641 245 G HN 1.270 nan 8.290 nan 0.000 0.530 246 S N -1.163 114.234 115.700 -0.506 0.000 2.523 246 S HA 0.488 5.010 4.470 0.086 0.000 0.217 246 S C 1.474 175.985 174.600 -0.147 0.000 0.996 246 S CA 1.221 59.122 58.200 -0.498 0.000 0.921 246 S CB 0.206 63.169 63.200 -0.395 0.000 0.829 246 S HN 1.481 nan 8.310 nan 0.000 0.495 247 S N 0.247 115.811 115.700 -0.228 0.000 3.228 247 S HA -0.149 4.372 4.470 0.086 0.000 0.282 247 S C -0.304 173.945 174.600 -0.585 0.000 1.286 247 S CA 1.308 59.275 58.200 -0.389 0.000 1.066 247 S CB -1.755 61.205 63.200 -0.400 0.000 1.277 247 S HN 0.929 nan 8.310 nan 0.000 0.661 248 H N -1.176 117.734 119.070 -0.267 0.000 2.949 248 H HA 0.775 5.383 4.556 0.086 0.000 0.356 248 H C -0.264 174.993 175.328 -0.117 0.000 1.212 248 H CA -0.624 55.295 56.048 -0.215 0.000 1.136 248 H CB 0.867 30.529 29.762 -0.166 0.000 1.869 248 H HN 0.188 nan 8.280 nan 0.000 0.556 249 I N 1.961 122.561 120.570 0.050 0.000 2.418 249 I HA 0.198 4.419 4.170 0.086 0.000 0.287 249 I C -0.548 175.589 176.117 0.033 0.000 1.008 249 I CA -0.799 60.534 61.300 0.055 0.000 1.104 249 I CB 1.423 39.452 38.000 0.049 0.000 1.264 249 I HN 0.396 nan 8.210 nan 0.000 0.438 250 E N 5.944 126.168 120.200 0.041 0.000 2.301 250 E HA 0.388 4.789 4.350 0.086 0.000 0.275 250 E C -0.798 175.765 176.600 -0.061 0.000 1.030 250 E CA -0.553 55.811 56.400 -0.059 0.000 0.852 250 E CB 2.359 32.010 29.700 -0.082 0.000 1.060 250 E HN 0.185 nan 8.360 nan 0.000 0.401 251 V N 3.848 123.669 119.914 -0.155 0.000 2.350 251 V HA 0.317 4.489 4.120 0.086 0.000 0.285 251 V C -0.547 175.491 176.094 -0.095 0.000 1.014 251 V CA -0.646 61.634 62.300 -0.033 0.000 0.831 251 V CB 0.042 31.904 31.823 0.065 0.000 1.000 251 V HN 0.458 nan 8.190 nan 0.000 0.433 252 F N 2.240 122.269 119.950 0.131 0.000 2.422 252 F HA 0.726 5.303 4.527 0.084 0.000 0.333 252 F C 1.203 177.123 175.800 0.201 0.000 1.095 252 F CA -0.147 57.933 58.000 0.133 0.000 1.038 252 F CB 1.512 40.627 39.000 0.191 0.000 1.156 252 F HN 0.578 nan 8.300 nan 0.000 0.483 253 G N 2.002 110.984 108.800 0.305 0.000 2.616 253 G HA2 0.278 4.290 3.960 0.086 0.000 0.268 253 G HA3 0.278 4.290 3.960 0.086 0.000 0.268 253 G C -2.031 173.082 174.900 0.356 0.000 1.213 253 G CA -1.253 44.009 45.100 0.271 0.000 0.926 253 G HN 0.441 nan 8.290 nan 0.000 0.523 254 P HA -0.069 nan 4.420 nan 0.000 0.220 254 P C 0.801 178.343 177.300 0.403 0.000 1.144 254 P CA 1.152 64.472 63.100 0.365 0.000 0.800 254 P CB 0.286 32.128 31.700 0.236 0.000 0.772 255 D N -2.019 118.515 120.400 0.224 0.000 2.349 255 D HA 0.155 4.847 4.640 0.086 0.000 0.214 255 D C 1.475 177.553 176.300 -0.370 0.000 1.063 255 D CA 0.835 54.883 54.000 0.080 0.000 0.847 255 D CB 0.259 41.076 40.800 0.029 0.000 0.933 255 D HN 0.078 nan 8.370 nan 0.000 0.513 256 G N 0.869 109.285 108.800 -0.641 0.000 2.528 256 G HA2 -0.059 3.952 3.960 0.086 0.000 0.262 256 G HA3 -0.059 3.952 3.960 0.086 0.000 0.262 256 G C 0.763 175.300 174.900 -0.606 0.000 1.200 256 G CA 0.108 44.274 45.100 -1.557 0.000 0.951 256 G HN 0.899 nan 8.290 nan 0.000 0.566 257 G N -1.899 106.539 108.800 -0.604 0.000 2.588 257 G HA2 0.037 4.048 3.960 0.086 0.000 0.273 257 G HA3 0.037 4.048 3.960 0.086 0.000 0.273 257 G C 0.171 175.149 174.900 0.130 0.000 1.211 257 G CA 1.160 46.163 45.100 -0.161 0.000 0.958 257 G HN 1.577 nan 8.290 nan 0.000 0.543 258 Q N 1.735 121.586 119.800 0.085 0.000 2.214 258 Q HA 0.539 4.931 4.340 0.086 0.000 0.251 258 Q C -2.345 173.563 176.000 -0.154 0.000 0.936 258 Q CA -1.627 54.205 55.803 0.048 0.000 0.894 258 Q CB 1.208 29.934 28.738 -0.020 0.000 1.252 258 Q HN 0.313 nan 8.270 nan 0.000 0.448 259 P HA 0.030 nan 4.420 nan 0.000 0.268 259 P C 0.334 177.454 177.300 -0.299 0.000 1.205 259 P CA -0.021 62.633 63.100 -0.743 0.000 0.771 259 P CB 0.736 32.006 31.700 -0.718 0.000 0.858 260 K N 1.886 122.171 120.400 -0.193 0.000 2.243 260 K HA 0.165 4.537 4.320 0.086 0.000 0.201 260 K C 0.881 177.460 176.600 -0.035 0.000 1.051 260 K CA 1.055 57.306 56.287 -0.061 0.000 0.970 260 K CB 0.079 32.591 32.500 0.021 0.000 0.755 260 K HN 0.513 nan 8.250 nan 0.000 0.465 261 M N -0.162 119.413 119.600 -0.042 0.000 2.644 261 M HA 0.314 4.845 4.480 0.086 0.000 0.273 261 M C -1.712 174.572 176.300 -0.027 0.000 1.253 261 M CA -0.597 54.711 55.300 0.013 0.000 0.852 261 M CB 2.122 34.807 32.600 0.141 0.000 1.708 261 M HN -0.191 nan 8.290 nan 0.000 0.471 262 R N 2.215 122.718 120.500 0.004 0.000 2.750 262 R HA 0.722 5.114 4.340 0.086 0.000 0.281 262 R C -1.453 174.907 176.300 0.100 0.000 0.972 262 R CA -0.811 55.295 56.100 0.010 0.000 0.912 262 R CB 2.251 32.503 30.300 -0.080 0.000 1.187 262 R HN 0.643 nan 8.270 nan 0.000 0.464 263 I N 2.281 122.903 120.570 0.087 0.000 2.390 263 I HA 0.295 4.516 4.170 0.086 0.000 0.283 263 I C -0.079 175.939 176.117 -0.164 0.000 1.016 263 I CA -0.934 60.359 61.300 -0.013 0.000 1.151 263 I CB 1.495 39.440 38.000 -0.091 0.000 1.293 263 I HN 0.275 nan 8.210 nan 0.000 0.458 264 R N 5.199 125.540 120.500 -0.265 0.000 2.449 264 R HA 0.274 4.665 4.340 0.086 0.000 0.296 264 R C -1.172 174.651 176.300 -0.794 0.000 1.047 264 R CA 0.162 55.860 56.100 -0.670 0.000 1.018 264 R CB 0.156 30.163 30.300 -0.489 0.000 0.962 264 R HN 0.640 nan 8.270 nan 0.000 0.428 265 C N 7.353 125.979 119.300 -1.124 0.000 2.391 265 C HA 0.455 4.966 4.460 0.086 0.000 0.339 265 C C -1.451 172.530 174.990 -1.681 0.000 1.205 265 C CA -1.272 56.618 59.018 -1.880 0.000 1.937 265 C CB 1.959 28.433 27.740 -2.110 0.000 2.341 265 C HN 0.760 nan 8.230 nan 0.000 0.516 266 P HA 0.129 nan 4.420 nan 0.000 0.258 266 P C -0.748 176.141 177.300 -0.685 0.000 1.559 266 P CA 0.538 63.041 63.100 -0.996 0.000 0.855 266 P CB -0.469 30.739 31.700 -0.820 0.000 1.594 267 F N -3.561 116.030 119.950 -0.598 0.000 2.713 267 F HA 0.493 5.070 4.527 0.084 0.000 0.311 267 F C 1.027 176.603 175.800 -0.373 0.000 1.141 267 F CA -1.230 56.530 58.000 -0.401 0.000 0.939 267 F CB 0.898 39.692 39.000 -0.344 0.000 1.325 267 F HN -0.298 nan 8.300 nan 0.000 0.453 268 E N 0.100 120.259 120.200 -0.068 0.000 2.340 268 E HA 0.150 4.551 4.350 0.086 0.000 0.194 268 E C -0.113 176.348 176.600 -0.231 0.000 0.996 268 E CA 0.349 56.643 56.400 -0.177 0.000 0.869 268 E CB 0.308 29.918 29.700 -0.151 0.000 0.835 268 E HN 0.610 nan 8.360 nan 0.000 0.493 269 K N 2.467 122.744 120.400 -0.205 0.000 2.901 269 K HA 0.267 4.639 4.320 0.086 0.000 0.199 269 K C -2.583 173.820 176.600 -0.328 0.000 1.140 269 K CA -1.808 54.117 56.287 -0.604 0.000 1.030 269 K CB 1.428 33.348 32.500 -0.967 0.000 1.437 269 K HN 0.096 nan 8.250 nan 0.000 0.552 270 P HA -0.033 nan 4.420 nan 0.000 0.268 270 P C 0.171 177.549 177.300 0.131 0.000 1.204 270 P CA 0.320 63.541 63.100 0.203 0.000 0.768 270 P CB 1.996 33.854 31.700 0.263 0.000 0.842 271 S N 2.812 118.587 115.700 0.125 0.000 2.655 271 S HA 0.116 4.638 4.470 0.086 0.000 0.231 271 S C 0.599 175.309 174.600 0.184 0.000 1.044 271 S CA 0.391 58.667 58.200 0.126 0.000 0.910 271 S CB -0.088 63.008 63.200 -0.172 0.000 0.833 271 S HN 0.633 nan 8.310 nan 0.000 0.581 272 N N -1.184 117.643 118.700 0.211 0.000 2.732 272 N HA 0.598 5.390 4.740 0.086 0.000 0.259 272 N C -2.133 173.538 175.510 0.268 0.000 1.402 272 N CA -0.713 52.472 53.050 0.225 0.000 0.829 272 N CB 1.636 40.252 38.487 0.215 0.000 1.495 272 N HN 0.240 nan 8.380 nan 0.000 0.511 273 L N -1.306 120.081 121.223 0.273 0.000 2.479 273 L HA 0.730 5.122 4.340 0.086 0.000 0.255 273 L C -1.355 175.741 176.870 0.377 0.000 1.026 273 L CA -0.725 54.289 54.840 0.290 0.000 0.842 273 L CB 1.848 44.011 42.059 0.172 0.000 1.444 273 L HN 0.673 nan 8.230 nan 0.000 0.409 274 H N -0.527 118.694 119.070 0.251 0.000 3.123 274 H HA 0.651 5.258 4.556 0.085 0.000 0.346 274 H C -1.798 173.745 175.328 0.358 0.000 1.138 274 H CA -0.384 55.881 56.048 0.361 0.000 1.273 274 H CB 1.325 31.378 29.762 0.485 0.000 1.926 274 H HN 0.564 nan 8.280 nan 0.000 0.524 275 F N 2.598 122.606 119.950 0.097 0.000 2.389 275 F HA 0.252 4.830 4.527 0.085 0.000 0.337 275 F C 0.806 176.677 175.800 0.118 0.000 1.112 275 F CA -0.146 57.923 58.000 0.115 0.000 1.192 275 F CB 0.825 39.830 39.000 0.008 0.000 1.185 275 F HN 0.300 nan 8.300 nan 0.000 0.552 276 K N 4.621 125.130 120.400 0.182 0.000 2.297 276 K HA 0.292 4.663 4.320 0.086 0.000 0.286 276 K C -2.549 173.914 176.600 -0.229 0.000 1.053 276 K CA -1.793 54.202 56.287 -0.486 0.000 0.940 276 K CB 0.731 33.083 32.500 -0.246 0.000 1.019 276 K HN 0.178 nan 8.250 nan 0.000 0.475 277 P HA -0.121 nan 4.420 nan 0.000 0.263 277 P C -0.825 176.433 177.300 -0.070 0.000 1.168 277 P CA 0.661 63.700 63.100 -0.101 0.000 0.759 277 P CB 0.464 32.116 31.700 -0.081 0.000 0.782 278 Q N -1.772 118.011 119.800 -0.028 0.000 2.460 278 Q HA -0.178 4.213 4.340 0.086 0.000 0.248 278 Q C 0.339 176.340 176.000 0.002 0.000 0.847 278 Q CA 1.930 57.724 55.803 -0.016 0.000 1.214 278 Q CB -2.736 25.990 28.738 -0.019 0.000 1.523 278 Q HN 0.754 nan 8.270 nan 0.000 0.602 279 T N -4.452 110.120 114.554 0.031 0.000 2.838 279 T HA 0.628 5.029 4.350 0.086 0.000 0.292 279 T C 0.555 175.351 174.700 0.160 0.000 1.113 279 T CA -0.776 61.363 62.100 0.065 0.000 1.008 279 T CB 1.689 70.586 68.868 0.048 0.000 1.259 279 T HN 0.028 nan 8.240 nan 0.000 0.520 280 K N 0.365 120.854 120.400 0.148 0.000 2.404 280 K HA 0.184 4.555 4.320 0.086 0.000 0.194 280 K C 0.046 176.735 176.600 0.148 0.000 1.023 280 K CA -0.077 56.353 56.287 0.238 0.000 1.094 280 K CB 0.185 32.761 32.500 0.127 0.000 0.841 280 K HN 0.551 nan 8.250 nan 0.000 0.523 281 T N 2.327 116.916 114.554 0.057 0.000 2.779 281 T HA 0.249 4.650 4.350 0.086 0.000 0.296 281 T C 0.185 174.734 174.700 -0.252 0.000 0.938 281 T CA 0.087 62.098 62.100 -0.147 0.000 1.119 281 T CB 0.619 69.435 68.868 -0.087 0.000 0.891 281 T HN 0.061 nan 8.240 nan 0.000 0.526 282 I N 3.859 124.027 120.570 -0.670 0.000 2.355 282 I HA 0.354 4.575 4.170 0.086 0.000 0.288 282 I C -0.472 175.374 176.117 -0.451 0.000 0.999 282 I CA -0.764 60.098 61.300 -0.731 0.000 1.163 282 I CB 1.051 38.292 38.000 -1.264 0.000 1.316 282 I HN 0.529 nan 8.210 nan 0.000 0.454 283 F N 5.887 125.780 119.950 -0.094 0.000 2.420 283 F HA 0.393 4.971 4.527 0.085 0.000 0.352 283 F C 0.193 176.127 175.800 0.223 0.000 1.108 283 F CA -0.511 57.536 58.000 0.078 0.000 1.162 283 F CB 1.278 40.294 39.000 0.026 0.000 1.118 283 F HN 0.058 nan 8.300 nan 0.000 0.510 284 V N 2.269 122.452 119.914 0.450 0.000 2.540 284 V HA 0.434 4.605 4.120 0.086 0.000 0.302 284 V C -0.125 176.245 176.094 0.461 0.000 1.035 284 V CA -0.928 61.665 62.300 0.488 0.000 0.873 284 V CB 1.909 34.125 31.823 0.654 0.000 0.992 284 V HN 0.811 nan 8.190 nan 0.000 0.428 285 T N 1.509 116.279 114.554 0.360 0.000 2.907 285 T HA 0.840 5.242 4.350 0.086 0.000 0.284 285 T C -0.623 174.182 174.700 0.175 0.000 1.004 285 T CA -0.682 61.586 62.100 0.280 0.000 1.063 285 T CB 1.760 70.796 68.868 0.281 0.000 0.992 285 T HN 0.881 nan 8.240 nan 0.000 0.483 286 E N 0.147 120.404 120.200 0.094 0.000 2.343 286 E HA 0.346 4.747 4.350 0.086 0.000 0.278 286 E C -0.722 175.998 176.600 0.200 0.000 0.910 286 E CA -1.056 55.312 56.400 -0.053 0.000 0.757 286 E CB 0.843 30.133 29.700 -0.682 0.000 1.218 286 E HN 0.761 nan 8.360 nan 0.000 0.435 287 H N 0.735 119.810 119.070 0.009 0.000 2.529 287 H HA 0.125 4.732 4.556 0.086 0.000 0.277 287 H C 0.887 176.226 175.328 0.020 0.000 1.004 287 H CA 0.190 56.282 56.048 0.074 0.000 1.167 287 H CB 0.731 30.656 29.762 0.271 0.000 1.445 287 H HN 0.741 nan 8.280 nan 0.000 0.554 288 E N 1.700 121.941 120.200 0.068 0.000 2.051 288 E HA -0.108 4.294 4.350 0.086 0.000 0.189 288 E C 0.833 177.469 176.600 0.061 0.000 0.979 288 E CA 1.044 57.471 56.400 0.044 0.000 0.803 288 E CB 0.261 29.976 29.700 0.025 0.000 0.761 288 E HN 0.497 nan 8.360 nan 0.000 0.451 289 N N 0.103 118.841 118.700 0.063 0.000 2.205 289 N HA 0.115 4.907 4.740 0.086 0.000 0.201 289 N C -0.824 174.712 175.510 0.042 0.000 1.128 289 N CA -0.030 53.059 53.050 0.065 0.000 0.867 289 N CB 0.717 39.269 38.487 0.108 0.000 0.996 289 N HN 0.046 nan 8.380 nan 0.000 0.503 290 N N 0.624 119.357 118.700 0.055 0.000 2.708 290 N HA -0.176 4.615 4.740 0.086 0.000 0.255 290 N C -1.106 174.416 175.510 0.020 0.000 1.046 290 N CA 0.863 53.936 53.050 0.037 0.000 0.715 290 N CB -0.962 37.521 38.487 -0.006 0.000 0.895 290 N HN 0.406 nan 8.380 nan 0.000 0.545 291 A N -0.849 121.989 122.820 0.031 0.000 2.486 291 A HA 0.863 5.234 4.320 0.086 0.000 0.289 291 A C -0.313 177.283 177.584 0.019 0.000 1.176 291 A CA -0.508 51.507 52.037 -0.037 0.000 0.757 291 A CB 1.956 20.862 19.000 -0.157 0.000 1.337 291 A HN 0.037 nan 8.150 nan 0.000 0.423 292 V N -0.475 119.401 119.914 -0.063 0.000 2.656 292 V HA 0.608 4.780 4.120 0.086 0.000 0.307 292 V C -1.134 174.944 176.094 -0.026 0.000 1.051 292 V CA -0.288 62.089 62.300 0.128 0.000 0.893 292 V CB 1.247 33.222 31.823 0.254 0.000 0.999 292 V HN 0.909 nan 8.190 nan 0.000 0.426 293 W N 2.565 123.985 121.300 0.200 0.000 3.017 293 W HA 0.814 5.525 4.660 0.086 0.000 0.341 293 W C -0.381 176.171 176.519 0.056 0.000 1.180 293 W CA -0.905 56.568 57.345 0.214 0.000 1.097 293 W CB 1.613 31.372 29.460 0.497 0.000 1.468 293 W HN 0.540 nan 8.180 nan 0.000 0.584 294 K N 0.748 121.246 120.400 0.163 0.000 2.523 294 K HA 0.806 5.177 4.320 0.086 0.000 0.257 294 K C -1.475 174.997 176.600 -0.213 0.000 0.932 294 K CA -0.755 55.328 56.287 -0.342 0.000 0.812 294 K CB 2.383 34.300 32.500 -0.971 0.000 1.326 294 K HN 0.479 nan 8.250 nan 0.000 0.433 295 F N -1.175 118.476 119.950 -0.498 0.000 2.662 295 F HA 0.543 5.121 4.527 0.085 0.000 0.312 295 F C -1.230 174.408 175.800 -0.270 0.000 1.113 295 F CA -1.074 56.631 58.000 -0.491 0.000 0.951 295 F CB 1.641 40.029 39.000 -1.020 0.000 1.344 295 F HN 0.316 nan 8.300 nan 0.000 0.462 296 E N 2.642 122.832 120.200 -0.017 0.000 2.167 296 E HA 0.047 4.449 4.350 0.086 0.000 0.284 296 E C -1.041 175.682 176.600 0.205 0.000 1.016 296 E CA -0.246 56.147 56.400 -0.011 0.000 0.817 296 E CB 1.404 31.124 29.700 0.034 0.000 1.080 296 E HN 0.815 nan 8.360 nan 0.000 0.397 297 W N 3.168 124.398 121.300 -0.117 0.000 2.166 297 W HA 0.044 4.757 4.660 0.089 0.000 0.364 297 W C 0.678 177.267 176.519 0.117 0.000 1.344 297 W CA -0.458 56.935 57.345 0.079 0.000 1.471 297 W CB 0.850 30.354 29.460 0.074 0.000 1.220 297 W HN 0.495 nan 8.180 nan 0.000 0.666 298 Q N 0.676 119.866 119.800 -1.016 0.000 2.436 298 Q HA -0.089 4.302 4.340 0.086 0.000 0.209 298 Q C 0.168 175.900 176.000 -0.446 0.000 0.965 298 Q CA 1.050 56.389 55.803 -0.774 0.000 0.910 298 Q CB 0.139 28.269 28.738 -1.013 0.000 0.980 298 Q HN 0.328 nan 8.270 nan 0.000 0.491 299 R N -1.575 118.731 120.500 -0.325 0.000 2.756 299 R HA 0.318 4.709 4.340 0.086 0.000 0.273 299 R C -1.302 175.086 176.300 0.147 0.000 1.030 299 R CA -1.008 55.063 56.100 -0.049 0.000 0.887 299 R CB 0.378 30.647 30.300 -0.052 0.000 1.274 299 R HN -0.229 nan 8.270 nan 0.000 0.461 300 N N -0.497 118.236 118.700 0.056 0.000 2.415 300 N HA 0.243 5.034 4.740 0.086 0.000 0.248 300 N C -0.071 175.267 175.510 -0.287 0.000 1.271 300 N CA 0.759 53.802 53.050 -0.011 0.000 0.913 300 N CB 0.655 39.123 38.487 -0.032 0.000 1.129 300 N HN 0.675 nan 8.380 nan 0.000 0.444 301 G N -0.167 108.193 108.800 -0.732 0.000 2.537 301 G HA2 0.269 4.280 3.960 0.086 0.000 0.273 301 G HA3 0.269 4.280 3.960 0.086 0.000 0.273 301 G C -0.100 174.503 174.900 -0.496 0.000 1.189 301 G CA -0.269 43.945 45.100 -1.477 0.000 0.881 301 G HN 0.445 nan 8.290 nan 0.000 0.535 302 K N 0.471 120.689 120.400 -0.303 0.000 2.350 302 K HA 0.148 4.519 4.320 0.086 0.000 0.279 302 K C 0.561 177.187 176.600 0.044 0.000 1.027 302 K CA 0.009 56.284 56.287 -0.019 0.000 0.969 302 K CB 0.413 32.980 32.500 0.112 0.000 0.954 302 K HN 0.345 nan 8.250 nan 0.000 0.474 303 K N 3.541 124.011 120.400 0.116 0.000 2.451 303 K HA -0.027 4.345 4.320 0.086 0.000 0.280 303 K C 0.192 176.967 176.600 0.291 0.000 1.020 303 K CA 0.034 56.406 56.287 0.142 0.000 1.008 303 K CB 0.480 33.023 32.500 0.073 0.000 0.917 303 K HN 0.549 nan 8.250 nan 0.000 0.478 304 Q N 1.567 121.522 119.800 0.258 0.000 2.317 304 Q HA -0.034 4.357 4.340 0.086 0.000 0.229 304 Q C 0.955 177.193 176.000 0.397 0.000 0.984 304 Q CA 0.125 56.151 55.803 0.371 0.000 0.911 304 Q CB 0.396 29.353 28.738 0.364 0.000 1.217 304 Q HN 0.678 nan 8.270 nan 0.000 0.501 305 Y N 1.037 121.540 120.300 0.337 0.000 2.151 305 Y HA -0.329 4.273 4.550 0.086 0.000 0.284 305 Y C 2.363 178.276 175.900 0.021 0.000 1.166 305 Y CA 2.130 60.350 58.100 0.199 0.000 1.163 305 Y CB 0.008 38.560 38.460 0.154 0.000 0.974 305 Y HN 0.781 nan 8.280 nan 0.000 0.511 306 C N 0.076 119.340 119.300 -0.061 0.000 2.419 306 C HA -0.087 4.425 4.460 0.086 0.000 0.283 306 C C 1.946 176.867 174.990 -0.116 0.000 1.373 306 C CA 1.001 59.916 59.018 -0.171 0.000 1.781 306 C CB -1.286 26.474 27.740 0.032 0.000 1.886 306 C HN 0.615 nan 8.230 nan 0.000 0.520 307 E N 1.388 121.561 120.200 -0.044 0.000 2.385 307 E HA 0.020 4.422 4.350 0.086 0.000 0.194 307 E C 1.114 177.642 176.600 -0.120 0.000 1.013 307 E CA 0.788 57.161 56.400 -0.045 0.000 0.866 307 E CB 0.137 29.844 29.700 0.011 0.000 0.832 307 E HN 0.875 nan 8.360 nan 0.000 0.500 308 T N -0.963 113.467 114.554 -0.208 0.000 2.816 308 T HA 0.439 4.840 4.350 0.086 0.000 0.282 308 T C 0.144 174.714 174.700 -0.217 0.000 0.993 308 T CA -0.634 61.307 62.100 -0.265 0.000 0.994 308 T CB 1.068 69.689 68.868 -0.410 0.000 1.025 308 T HN -0.080 nan 8.240 nan 0.000 0.529 309 L N 1.521 122.642 121.223 -0.170 0.000 2.313 309 L HA 0.458 4.850 4.340 0.086 0.000 0.283 309 L C 1.615 178.396 176.870 -0.148 0.000 1.013 309 L CA -0.947 53.824 54.840 -0.115 0.000 0.816 309 L CB 1.799 43.838 42.059 -0.034 0.000 1.236 309 L HN 0.859 nan 8.230 nan 0.000 0.419 310 K N 2.566 122.841 120.400 -0.208 0.000 2.097 310 K HA -0.053 4.319 4.320 0.086 0.000 0.205 310 K C 0.765 177.029 176.600 -0.561 0.000 1.050 310 K CA 1.735 57.765 56.287 -0.429 0.000 0.938 310 K CB 0.145 32.272 32.500 -0.622 0.000 0.718 310 K HN 0.491 nan 8.250 nan 0.000 0.442 311 F N 0.566 120.497 119.950 -0.033 0.000 2.668 311 F HA 0.321 4.900 4.527 0.086 0.000 0.301 311 F C 0.842 176.633 175.800 -0.014 0.000 1.106 311 F CA -0.577 57.410 58.000 -0.021 0.000 1.289 311 F CB 0.521 39.511 39.000 -0.016 0.000 1.006 311 F HN -0.068 nan 8.300 nan 0.000 0.535 312 G N 0.638 109.490 108.800 0.086 0.000 2.398 312 G HA2 0.255 4.266 3.960 0.086 0.000 0.246 312 G HA3 0.255 4.266 3.960 0.086 0.000 0.246 312 G C 1.047 175.986 174.900 0.066 0.000 1.289 312 G CA -0.283 44.863 45.100 0.077 0.000 0.869 312 G HN 0.347 nan 8.290 nan 0.000 0.543 313 I N 0.816 121.450 120.570 0.106 0.000 2.584 313 I HA 0.096 4.318 4.170 0.086 0.000 0.255 313 I C 0.476 176.504 176.117 -0.148 0.000 1.145 313 I CA 0.459 61.766 61.300 0.012 0.000 1.462 313 I CB -0.106 37.946 38.000 0.086 0.000 1.102 313 I HN 0.252 nan 8.210 nan 0.000 0.433 314 F N 0.000 119.945 119.950 -0.008 0.000 2.286 314 F HA 0.000 4.578 4.527 0.085 0.000 0.279 314 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 314 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574