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 3ipl_1_A DATA FIRST_RESID 1 DATA SEQUENCE LDFWLYKQAQ QNGHHIAITD GQESYTYQNL YCEASLLAKR LKAYQQSRVG DATA SEQUENCE LYIDNSIQSI ILIHACWLAN IEIAMINTRL TPNEMTNQMR SIDVQLIFCT DATA SEQUENCE LPLELRGFQI VSLDDXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXESP DATA SEQUENCE SNILNTSFNL DDIASIMFTS GTTGPQKAVP QTFRNHYASA IGCKESLGFD DATA SEQUENCE RDTNWLSVLP IYHISGLSVL LRAVIEGFTV RIVDKFNAEQ ILTMIKNERI DATA SEQUENCE THISLVPQTL NWLMQQGLHE PYNLQKILLG GAKLSATMIE TALQYNLPIY DATA SEQUENCE NSFGMTETCS QFLTATPEML HARPDTVGMP SANVDVKIKN PNKEGHGELM DATA SEQUENCE IKGANVMNGY LYPTDLTGTF ENGYFNTGDI AEIDHEGYVM IYDRRKDLII DATA SEQUENCE SGGENIYPYQ IETVAKQFPG ISDAVCVGHP DDTWGQVPKL YFVSESDISK DATA SEQUENCE AQLIAYLSKH LAKYKVPKHF EKVDTLP 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.850 176.870 -0.034 0.000 1.165 1 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 1 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 2 D N 2.678 123.080 120.400 0.003 0.000 2.225 2 D HA 0.383 5.023 4.640 0.000 0.000 0.249 2 D C -0.313 175.858 176.300 -0.215 0.000 1.052 2 D CA 0.136 54.137 54.000 0.002 0.000 0.909 2 D CB 0.963 41.873 40.800 0.183 0.000 1.186 2 D HN 0.270 nan 8.370 nan 0.000 0.431 3 F N 1.154 120.908 119.950 -0.326 0.000 2.629 3 F HA -0.100 4.427 4.527 0.000 0.000 0.369 3 F C 1.515 177.083 175.800 -0.387 0.000 1.125 3 F CA -0.186 57.367 58.000 -0.744 0.000 1.330 3 F CB 0.394 39.179 39.000 -0.359 0.000 1.071 3 F HN 0.459 nan 8.300 nan 0.000 0.595 4 W N 2.306 123.400 121.300 -0.343 0.000 2.363 4 W HA -0.174 4.486 4.660 0.000 0.000 0.296 4 W C 2.032 178.500 176.519 -0.086 0.000 1.212 4 W CA 0.617 57.858 57.345 -0.173 0.000 1.260 4 W CB -1.080 28.302 29.460 -0.130 0.000 1.131 4 W HN 0.458 nan 8.180 nan 0.000 0.530 5 L N -0.333 121.042 121.223 0.253 0.000 2.056 5 L HA -0.185 4.155 4.340 0.000 0.000 0.207 5 L C 2.432 179.340 176.870 0.063 0.000 1.078 5 L CA 1.760 56.704 54.840 0.174 0.000 0.749 5 L CB -1.664 40.534 42.059 0.231 0.000 0.901 5 L HN 0.000 nan 8.230 nan 0.000 0.433 6 Y N 0.764 121.017 120.300 -0.078 0.000 2.128 6 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 6 Y C 2.703 178.421 175.900 -0.303 0.000 1.154 6 Y CA 2.477 60.326 58.100 -0.419 0.000 1.149 6 Y CB -0.300 38.026 38.460 -0.223 0.000 0.976 6 Y HN 0.292 nan 8.280 nan 0.000 0.505 7 K N -0.498 119.772 120.400 -0.217 0.000 2.063 7 K HA -0.227 4.093 4.320 0.000 0.000 0.208 7 K C 2.022 178.431 176.600 -0.319 0.000 1.048 7 K CA 1.743 57.873 56.287 -0.262 0.000 0.928 7 K CB -0.082 32.384 32.500 -0.057 0.000 0.713 7 K HN 0.320 nan 8.250 nan 0.000 0.442 8 Q N -0.007 119.612 119.800 -0.302 0.000 2.119 8 Q HA -0.065 4.275 4.340 0.000 0.000 0.201 8 Q C 2.098 177.924 176.000 -0.291 0.000 0.972 8 Q CA 1.434 56.996 55.803 -0.402 0.000 0.847 8 Q CB -0.289 27.982 28.738 -0.777 0.000 0.903 8 Q HN 0.439 nan 8.270 nan 0.000 0.433 9 A N 0.894 123.546 122.820 -0.280 0.000 1.902 9 A HA -0.221 4.099 4.320 0.000 0.000 0.217 9 A C 2.116 179.506 177.584 -0.323 0.000 1.181 9 A CA 1.427 53.319 52.037 -0.243 0.000 0.623 9 A CB -0.395 18.402 19.000 -0.339 0.000 0.818 9 A HN 0.355 nan 8.150 nan 0.000 0.443 10 Q N -1.288 118.222 119.800 -0.484 0.000 1.994 10 Q HA -0.197 4.143 4.340 0.000 0.000 0.198 10 Q C 2.390 178.246 176.000 -0.241 0.000 0.976 10 Q CA 1.765 57.329 55.803 -0.399 0.000 0.828 10 Q CB -0.155 28.261 28.738 -0.537 0.000 0.894 10 Q HN 0.795 nan 8.270 nan 0.000 0.432 11 Q N 0.457 120.119 119.800 -0.229 0.000 2.137 11 Q HA -0.086 4.254 4.340 0.000 0.000 0.198 11 Q C -0.059 175.880 176.000 -0.102 0.000 0.960 11 Q CA 1.189 56.904 55.803 -0.147 0.000 0.847 11 Q CB 0.355 29.006 28.738 -0.145 0.000 0.915 11 Q HN 0.421 nan 8.270 nan 0.000 0.448 12 N N -2.392 116.240 118.700 -0.113 0.000 2.697 12 N HA 0.205 4.945 4.740 0.000 0.000 0.253 12 N C 0.245 175.771 175.510 0.028 0.000 1.604 12 N CA -0.198 52.839 53.050 -0.020 0.000 0.772 12 N CB 0.911 39.408 38.487 0.017 0.000 1.267 12 N HN 0.061 nan 8.380 nan 0.000 0.510 13 G N -0.024 108.730 108.800 -0.077 0.000 2.650 13 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 13 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 13 G C 0.612 175.437 174.900 -0.125 0.000 1.136 13 G CA 0.490 45.523 45.100 -0.111 0.000 0.789 13 G HN 0.591 nan 8.290 nan 0.000 0.536 14 H N -1.892 117.253 119.070 0.124 0.000 2.551 14 H HA 0.214 4.770 4.556 0.000 0.000 0.271 14 H C 0.388 175.791 175.328 0.125 0.000 0.984 14 H CA -0.500 55.606 56.048 0.096 0.000 1.164 14 H CB 0.288 30.083 29.762 0.056 0.000 1.437 14 H HN 0.433 nan 8.280 nan 0.000 0.550 15 H N 0.489 119.682 119.070 0.205 0.000 2.652 15 H HA 0.179 4.735 4.556 0.000 0.000 0.349 15 H C -0.087 175.336 175.328 0.158 0.000 1.099 15 H CA -0.406 55.768 56.048 0.211 0.000 1.417 15 H CB 0.500 30.426 29.762 0.272 0.000 1.457 15 H HN 0.118 nan 8.280 nan 0.000 0.568 16 I N 4.867 125.408 120.570 -0.048 0.000 2.533 16 I HA 0.043 4.213 4.170 0.000 0.000 0.284 16 I C 1.053 177.140 176.117 -0.050 0.000 1.109 16 I CA 0.291 61.567 61.300 -0.040 0.000 1.412 16 I CB 1.304 39.264 38.000 -0.067 0.000 1.396 16 I HN 0.774 nan 8.210 nan 0.000 0.543 17 A N 7.985 130.589 122.820 -0.360 0.000 1.887 17 A HA 0.331 4.651 4.320 0.000 0.000 0.210 17 A C 0.801 178.252 177.584 -0.222 0.000 1.221 17 A CA 0.781 52.395 52.037 -0.705 0.000 0.635 17 A CB 0.079 18.406 19.000 -1.121 0.000 0.881 17 A HN 0.700 nan 8.150 nan 0.000 0.456 18 I N -2.695 117.802 120.570 -0.121 0.000 2.619 18 I HA 0.634 4.804 4.170 0.000 0.000 0.292 18 I C -1.442 174.686 176.117 0.018 0.000 1.100 18 I CA -0.653 60.623 61.300 -0.040 0.000 1.043 18 I CB 2.459 40.406 38.000 -0.089 0.000 1.239 18 I HN -0.088 nan 8.210 nan 0.000 0.420 19 T N 2.252 116.824 114.554 0.031 0.000 2.886 19 T HA 0.360 4.710 4.350 0.000 0.000 0.292 19 T C -0.295 174.422 174.700 0.029 0.000 1.012 19 T CA -0.400 61.724 62.100 0.040 0.000 0.982 19 T CB 1.845 70.736 68.868 0.039 0.000 1.018 19 T HN 0.804 nan 8.240 nan 0.000 0.451 20 D N 0.145 120.561 120.400 0.026 0.000 2.501 20 D HA 0.316 4.956 4.640 0.000 0.000 0.224 20 D C 1.426 177.733 176.300 0.012 0.000 1.202 20 D CA 0.119 54.128 54.000 0.015 0.000 0.829 20 D CB -0.037 40.766 40.800 0.006 0.000 1.023 20 D HN 0.873 nan 8.370 nan 0.000 0.499 21 G N 0.925 109.734 108.800 0.015 0.000 2.729 21 G HA2 -0.417 3.543 3.960 0.000 0.000 0.216 21 G HA3 -0.417 3.543 3.960 0.000 0.000 0.216 21 G C 1.106 176.011 174.900 0.008 0.000 1.252 21 G CA 0.418 45.521 45.100 0.006 0.000 0.751 21 G HN 0.417 nan 8.290 nan 0.000 0.527 22 Q N 0.692 120.499 119.800 0.012 0.000 1.911 22 Q HA 0.324 4.665 4.340 0.000 0.000 0.202 22 Q C 1.058 177.072 176.000 0.023 0.000 0.976 22 Q CA 1.074 56.885 55.803 0.013 0.000 0.845 22 Q CB -0.004 28.742 28.738 0.014 0.000 0.903 22 Q HN 0.690 nan 8.270 nan 0.000 0.437 23 E N 0.545 120.772 120.200 0.046 0.000 2.345 23 E HA 0.292 4.642 4.350 0.000 0.000 0.259 23 E C -0.835 175.820 176.600 0.093 0.000 1.117 23 E CA -0.269 56.175 56.400 0.074 0.000 0.913 23 E CB 1.342 31.130 29.700 0.148 0.000 1.057 23 E HN 0.137 nan 8.360 nan 0.000 0.432 24 S N 1.484 117.238 115.700 0.090 0.000 2.614 24 S HA 0.370 4.840 4.470 0.000 0.000 0.275 24 S C -1.593 173.071 174.600 0.108 0.000 1.161 24 S CA -0.733 57.530 58.200 0.106 0.000 0.969 24 S CB 0.421 63.642 63.200 0.035 0.000 1.059 24 S HN 0.457 nan 8.310 nan 0.000 0.482 25 Y N 2.404 122.664 120.300 -0.067 0.000 2.342 25 Y HA 0.492 5.042 4.550 0.000 0.000 0.334 25 Y C 1.450 177.279 175.900 -0.118 0.000 1.067 25 Y CA -0.562 57.489 58.100 -0.082 0.000 1.128 25 Y CB 2.071 40.472 38.460 -0.097 0.000 1.200 25 Y HN 0.880 nan 8.280 nan 0.000 0.464 26 T N -1.638 112.928 114.554 0.019 0.000 2.824 26 T HA 0.128 4.479 4.350 0.000 0.000 0.277 26 T C 0.669 175.357 174.700 -0.020 0.000 0.975 26 T CA -0.320 61.780 62.100 0.001 0.000 0.966 26 T CB 0.554 69.456 68.868 0.058 0.000 1.054 26 T HN 0.617 nan 8.240 nan 0.000 0.533 27 Y N -0.074 120.268 120.300 0.070 0.000 2.242 27 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 27 Y C 3.155 179.077 175.900 0.036 0.000 1.137 27 Y CA 1.541 59.661 58.100 0.033 0.000 1.181 27 Y CB -0.155 38.303 38.460 -0.003 0.000 0.989 27 Y HN 0.758 nan 8.280 nan 0.000 0.527 28 Q N 0.556 120.437 119.800 0.135 0.000 2.050 28 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 28 Q C 1.752 177.826 176.000 0.124 0.000 0.980 28 Q CA 1.821 57.675 55.803 0.085 0.000 0.840 28 Q CB -0.130 28.576 28.738 -0.052 0.000 0.898 28 Q HN 0.413 nan 8.270 nan 0.000 0.424 29 N N 0.764 119.512 118.700 0.079 0.000 2.069 29 N HA -0.186 4.554 4.740 0.000 0.000 0.191 29 N C 1.780 177.406 175.510 0.194 0.000 1.031 29 N CA 1.235 54.327 53.050 0.070 0.000 0.852 29 N CB -0.520 37.930 38.487 -0.063 0.000 1.018 29 N HN 0.258 nan 8.380 nan 0.000 0.423 30 L N 0.335 121.692 121.223 0.223 0.000 2.017 30 L HA -0.130 4.210 4.340 0.000 0.000 0.208 30 L C 2.198 179.117 176.870 0.081 0.000 1.073 30 L CA 1.510 56.435 54.840 0.141 0.000 0.745 30 L CB -1.210 40.839 42.059 -0.017 0.000 0.894 30 L HN 0.214 nan 8.230 nan 0.000 0.432 31 Y N -0.509 119.806 120.300 0.026 0.000 2.114 31 Y HA -0.364 4.186 4.550 0.000 0.000 0.282 31 Y C 2.667 178.580 175.900 0.023 0.000 1.165 31 Y CA 2.287 60.400 58.100 0.021 0.000 1.148 31 Y CB -0.661 37.827 38.460 0.047 0.000 0.972 31 Y HN 0.330 nan 8.280 nan 0.000 0.504 32 C N 0.329 119.571 119.300 -0.097 0.000 2.436 32 C HA -0.198 4.262 4.460 0.000 0.000 0.277 32 C C 2.623 177.519 174.990 -0.157 0.000 1.241 32 C CA 1.651 60.572 59.018 -0.162 0.000 1.721 32 C CB -1.204 26.536 27.740 -0.000 0.000 2.043 32 C HN 0.688 nan 8.230 nan 0.000 0.472 33 E N 0.638 120.808 120.200 -0.050 0.000 2.150 33 E HA -0.128 4.222 4.350 0.000 0.000 0.193 33 E C 2.149 178.693 176.600 -0.093 0.000 0.985 33 E CA 1.159 57.545 56.400 -0.024 0.000 0.814 33 E CB -0.137 29.629 29.700 0.110 0.000 0.752 33 E HN 0.599 nan 8.360 nan 0.000 0.466 34 A N 0.073 122.814 122.820 -0.131 0.000 1.873 34 A HA -0.130 4.190 4.320 0.000 0.000 0.215 34 A C 2.364 179.818 177.584 -0.216 0.000 1.186 34 A CA 1.569 53.516 52.037 -0.150 0.000 0.616 34 A CB -0.634 18.306 19.000 -0.100 0.000 0.823 34 A HN 0.238 nan 8.150 nan 0.000 0.442 35 S N -0.334 115.150 115.700 -0.360 0.000 2.359 35 S HA -0.155 4.315 4.470 0.000 0.000 0.224 35 S C 1.837 176.306 174.600 -0.219 0.000 1.035 35 S CA 1.634 59.610 58.200 -0.374 0.000 1.018 35 S CB -0.415 62.422 63.200 -0.605 0.000 0.876 35 S HN 0.362 nan 8.310 nan 0.000 0.448 36 L N 0.873 121.987 121.223 -0.181 0.000 2.012 36 L HA -0.051 4.289 4.340 0.000 0.000 0.210 36 L C 2.173 178.985 176.870 -0.096 0.000 1.073 36 L CA 1.352 56.124 54.840 -0.112 0.000 0.748 36 L CB -0.997 41.012 42.059 -0.084 0.000 0.891 36 L HN 0.293 nan 8.230 nan 0.000 0.431 37 L N -0.595 120.561 121.223 -0.111 0.000 2.093 37 L HA -0.080 4.261 4.340 0.000 0.000 0.208 37 L C 2.477 179.274 176.870 -0.121 0.000 1.085 37 L CA 1.838 56.608 54.840 -0.115 0.000 0.755 37 L CB -0.908 41.068 42.059 -0.139 0.000 0.904 37 L HN 0.204 nan 8.230 nan 0.000 0.435 38 A N -0.523 122.222 122.820 -0.125 0.000 1.940 38 A HA -0.249 4.071 4.320 0.000 0.000 0.219 38 A C 2.295 179.847 177.584 -0.054 0.000 1.176 38 A CA 1.974 53.949 52.037 -0.102 0.000 0.631 38 A CB -0.489 18.438 19.000 -0.122 0.000 0.814 38 A HN 0.526 nan 8.150 nan 0.000 0.446 39 K N -0.938 119.430 120.400 -0.054 0.000 2.057 39 K HA -0.139 4.181 4.320 0.000 0.000 0.207 39 K C 2.240 178.844 176.600 0.006 0.000 1.049 39 K CA 1.538 57.811 56.287 -0.023 0.000 0.931 39 K CB -0.157 32.322 32.500 -0.034 0.000 0.714 39 K HN 0.233 nan 8.250 nan 0.000 0.440 40 R N 0.932 121.433 120.500 0.002 0.000 2.120 40 R HA -0.011 4.329 4.340 0.000 0.000 0.234 40 R C 2.058 178.462 176.300 0.173 0.000 1.123 40 R CA 0.994 57.128 56.100 0.056 0.000 0.975 40 R CB -0.241 30.079 30.300 0.034 0.000 0.866 40 R HN 0.158 nan 8.270 nan 0.000 0.446 41 L N -0.538 120.733 121.223 0.080 0.000 2.131 41 L HA -0.027 4.313 4.340 0.000 0.000 0.206 41 L C 2.114 179.154 176.870 0.283 0.000 1.087 41 L CA 0.883 55.797 54.840 0.123 0.000 0.767 41 L CB -0.276 41.708 42.059 -0.126 0.000 0.917 41 L HN 0.009 nan 8.230 nan 0.000 0.441 42 K N 1.049 121.546 120.400 0.161 0.000 2.148 42 K HA -0.064 4.256 4.320 0.000 0.000 0.204 42 K C 1.915 178.605 176.600 0.149 0.000 1.050 42 K CA 1.158 57.531 56.287 0.143 0.000 0.942 42 K CB -0.212 32.334 32.500 0.077 0.000 0.724 42 K HN 0.220 nan 8.250 nan 0.000 0.446 43 A N -0.711 122.183 122.820 0.123 0.000 2.248 43 A HA -0.084 4.236 4.320 0.000 0.000 0.210 43 A C 1.192 178.735 177.584 -0.069 0.000 1.174 43 A CA 0.867 52.906 52.037 0.003 0.000 0.750 43 A CB -0.615 18.337 19.000 -0.080 0.000 0.780 43 A HN 0.421 nan 8.150 nan 0.000 0.478 44 Y N -1.808 118.553 120.300 0.102 0.000 2.497 44 Y HA 0.161 4.711 4.550 0.000 0.000 0.265 44 Y C 0.901 176.846 175.900 0.076 0.000 1.111 44 Y CA 0.568 58.729 58.100 0.102 0.000 1.288 44 Y CB 0.120 38.679 38.460 0.164 0.000 1.082 44 Y HN 0.431 nan 8.280 nan 0.000 0.536 45 Q N 0.798 120.727 119.800 0.215 0.000 2.475 45 Q HA -0.217 4.123 4.340 0.000 0.000 0.280 45 Q C -0.861 175.220 176.000 0.135 0.000 1.234 45 Q CA 0.358 56.245 55.803 0.140 0.000 0.873 45 Q CB -1.129 27.661 28.738 0.087 0.000 1.256 45 Q HN 0.397 nan 8.270 nan 0.000 0.475 46 Q N -0.556 119.344 119.800 0.166 0.000 2.293 46 Q HA 0.315 4.655 4.340 0.000 0.000 0.261 46 Q C 0.838 176.918 176.000 0.134 0.000 0.960 46 Q CA 0.303 56.182 55.803 0.127 0.000 0.882 46 Q CB 1.770 30.569 28.738 0.102 0.000 1.275 46 Q HN 0.327 nan 8.270 nan 0.000 0.445 47 S N 1.717 117.484 115.700 0.112 0.000 2.575 47 S HA 0.138 4.608 4.470 0.000 0.000 0.215 47 S C 0.604 175.279 174.600 0.125 0.000 0.966 47 S CA -0.045 58.227 58.200 0.121 0.000 0.911 47 S CB 0.476 63.737 63.200 0.101 0.000 0.780 47 S HN 0.521 nan 8.310 nan 0.000 0.514 48 R N 0.811 121.377 120.500 0.111 0.000 2.510 48 R HA 0.525 4.865 4.340 0.000 0.000 0.287 48 R C -1.571 174.777 176.300 0.081 0.000 1.084 48 R CA -0.477 55.685 56.100 0.105 0.000 0.934 48 R CB 1.985 32.339 30.300 0.090 0.000 1.201 48 R HN 0.225 nan 8.270 nan 0.000 0.431 49 V N 0.482 120.447 119.914 0.084 0.000 3.040 49 V HA 0.879 4.999 4.120 0.000 0.000 0.312 49 V C -0.029 176.078 176.094 0.022 0.000 1.115 49 V CA -0.675 61.638 62.300 0.022 0.000 0.998 49 V CB 1.906 33.744 31.823 0.024 0.000 1.042 49 V HN 0.753 nan 8.190 nan 0.000 0.433 50 G N 1.768 110.535 108.800 -0.055 0.000 2.415 50 G HA2 0.575 4.535 3.960 0.000 0.000 0.269 50 G HA3 0.575 4.535 3.960 0.000 0.000 0.269 50 G C -1.173 173.730 174.900 0.005 0.000 1.209 50 G CA -0.449 44.622 45.100 -0.048 0.000 0.835 50 G HN 0.682 nan 8.290 nan 0.000 0.534 51 L N 1.958 123.206 121.223 0.042 0.000 2.316 51 L HA 0.307 4.648 4.340 0.000 0.000 0.280 51 L C -0.928 175.987 176.870 0.074 0.000 1.006 51 L CA -1.006 53.874 54.840 0.066 0.000 0.836 51 L CB 1.406 43.485 42.059 0.033 0.000 1.221 51 L HN 0.568 nan 8.230 nan 0.000 0.418 52 Y N 6.064 126.335 120.300 -0.047 0.000 2.700 52 Y HA 0.630 5.180 4.550 0.000 0.000 0.333 52 Y C -0.127 175.758 175.900 -0.024 0.000 1.036 52 Y CA -0.775 57.287 58.100 -0.064 0.000 1.287 52 Y CB 0.320 38.726 38.460 -0.090 0.000 1.132 52 Y HN 0.492 nan 8.280 nan 0.000 0.510 53 I N 1.464 121.912 120.570 -0.204 0.000 3.042 53 I HA 0.671 4.841 4.170 0.000 0.000 0.310 53 I C -1.202 174.848 176.117 -0.111 0.000 1.117 53 I CA -1.115 60.119 61.300 -0.111 0.000 1.003 53 I CB 2.394 40.359 38.000 -0.059 0.000 1.228 53 I HN 0.276 nan 8.210 nan 0.000 0.443 54 D N 1.788 122.143 120.400 -0.076 0.000 2.506 54 D HA 0.275 4.915 4.640 0.000 0.000 0.254 54 D C -0.864 175.398 176.300 -0.064 0.000 1.089 54 D CA -0.851 53.115 54.000 -0.057 0.000 1.050 54 D CB 0.493 41.267 40.800 -0.043 0.000 1.221 54 D HN 0.538 nan 8.370 nan 0.000 0.589 55 N N -0.493 118.170 118.700 -0.062 0.000 2.549 55 N HA 0.335 5.075 4.740 0.000 0.000 0.267 55 N C -0.882 174.599 175.510 -0.049 0.000 1.182 55 N CA -0.085 52.927 53.050 -0.064 0.000 1.019 55 N CB 0.045 38.500 38.487 -0.052 0.000 1.380 55 N HN 0.487 nan 8.380 nan 0.000 0.505 56 S N 0.158 115.820 115.700 -0.062 0.000 2.607 56 S HA 0.449 4.919 4.470 0.000 0.000 0.273 56 S C 0.839 175.386 174.600 -0.089 0.000 1.148 56 S CA -0.872 57.292 58.200 -0.060 0.000 0.833 56 S CB 0.954 64.124 63.200 -0.050 0.000 1.130 56 S HN 0.032 nan 8.310 nan 0.000 0.470 57 I N 1.828 122.339 120.570 -0.100 0.000 2.163 57 I HA -0.203 3.967 4.170 0.000 0.000 0.243 57 I C 2.972 178.964 176.117 -0.208 0.000 1.085 57 I CA 1.976 63.169 61.300 -0.178 0.000 1.347 57 I CB -1.386 36.496 38.000 -0.197 0.000 1.044 57 I HN 0.889 nan 8.210 nan 0.000 0.408 58 Q N 0.858 120.571 119.800 -0.146 0.000 2.170 58 Q HA -0.147 4.193 4.340 0.000 0.000 0.203 58 Q C 2.010 177.932 176.000 -0.130 0.000 0.976 58 Q CA 1.943 57.668 55.803 -0.131 0.000 0.858 58 Q CB -0.827 27.866 28.738 -0.076 0.000 0.907 58 Q HN 0.379 nan 8.270 nan 0.000 0.433 59 S N 1.271 116.901 115.700 -0.117 0.000 2.402 59 S HA 0.029 4.499 4.470 0.000 0.000 0.229 59 S C 2.057 176.562 174.600 -0.159 0.000 1.021 59 S CA 0.984 59.111 58.200 -0.121 0.000 0.974 59 S CB -0.188 62.953 63.200 -0.099 0.000 0.800 59 S HN 0.338 nan 8.310 nan 0.000 0.484 60 I N 1.525 122.002 120.570 -0.156 0.000 2.353 60 I HA -0.124 4.046 4.170 0.000 0.000 0.248 60 I C 1.867 177.916 176.117 -0.113 0.000 1.119 60 I CA 0.705 61.916 61.300 -0.147 0.000 1.417 60 I CB -0.365 37.575 38.000 -0.101 0.000 1.078 60 I HN 0.238 nan 8.210 nan 0.000 0.421 61 I N 0.505 120.984 120.570 -0.153 0.000 2.142 61 I HA -0.279 3.891 4.170 0.000 0.000 0.240 61 I C 2.618 178.650 176.117 -0.141 0.000 1.078 61 I CA 1.544 62.761 61.300 -0.139 0.000 1.343 61 I CB -1.267 36.624 38.000 -0.180 0.000 1.046 61 I HN 0.269 nan 8.210 nan 0.000 0.405 62 L N 1.141 122.254 121.223 -0.183 0.000 2.042 62 L HA -0.168 4.172 4.340 0.000 0.000 0.210 62 L C 2.398 179.093 176.870 -0.292 0.000 1.076 62 L CA 1.724 56.429 54.840 -0.226 0.000 0.749 62 L CB -0.599 41.339 42.059 -0.201 0.000 0.893 62 L HN 0.090 nan 8.230 nan 0.000 0.432 63 I N -1.321 119.029 120.570 -0.367 0.000 2.179 63 I HA -0.312 3.858 4.170 0.000 0.000 0.242 63 I C 2.438 178.051 176.117 -0.841 0.000 1.088 63 I CA 1.221 62.119 61.300 -0.670 0.000 1.357 63 I CB -0.523 37.034 38.000 -0.737 0.000 1.051 63 I HN 0.379 nan 8.210 nan 0.000 0.409 64 H N 0.350 119.159 119.070 -0.436 0.000 2.423 64 H HA -0.021 4.535 4.556 0.000 0.000 0.297 64 H C 2.283 177.541 175.328 -0.117 0.000 1.075 64 H CA 1.477 57.415 56.048 -0.182 0.000 1.342 64 H CB -0.035 29.698 29.762 -0.049 0.000 1.395 64 H HN 0.350 nan 8.280 nan 0.000 0.530 65 A N 0.251 123.029 122.820 -0.070 0.000 1.898 65 A HA -0.153 4.167 4.320 0.000 0.000 0.216 65 A C 2.827 180.356 177.584 -0.091 0.000 1.181 65 A CA 1.338 53.311 52.037 -0.107 0.000 0.620 65 A CB -1.070 17.835 19.000 -0.160 0.000 0.819 65 A HN 0.475 nan 8.150 nan 0.000 0.442 66 C N -2.127 117.087 119.300 -0.143 0.000 2.413 66 C HA -0.163 4.298 4.460 0.000 0.000 0.276 66 C C 2.457 177.556 174.990 0.182 0.000 1.248 66 C CA 0.603 59.592 59.018 -0.047 0.000 1.742 66 C CB -1.546 26.116 27.740 -0.131 0.000 2.017 66 C HN 0.820 nan 8.230 nan 0.000 0.481 67 W N 0.625 122.010 121.300 0.141 0.000 2.402 67 W HA 0.077 4.737 4.660 -0.000 0.000 0.286 67 W C 2.238 178.852 176.519 0.157 0.000 1.221 67 W CA 0.494 58.007 57.345 0.279 0.000 1.257 67 W CB -1.388 28.300 29.460 0.380 0.000 1.120 67 W HN 0.330 nan 8.180 nan 0.000 0.551 68 L N 0.103 121.380 121.223 0.091 0.000 2.201 68 L HA -0.077 4.263 4.340 0.000 0.000 0.212 68 L C 2.312 179.063 176.870 -0.199 0.000 1.105 68 L CA 1.206 55.777 54.840 -0.448 0.000 0.775 68 L CB -0.967 40.849 42.059 -0.406 0.000 0.913 68 L HN -0.146 nan 8.230 nan 0.000 0.440 69 A N -0.639 122.189 122.820 0.014 0.000 2.259 69 A HA -0.020 4.301 4.320 0.000 0.000 0.208 69 A C 0.737 178.421 177.584 0.167 0.000 1.201 69 A CA 0.098 52.176 52.037 0.069 0.000 0.824 69 A CB -0.722 18.312 19.000 0.057 0.000 0.838 69 A HN 0.630 nan 8.150 nan 0.000 0.485 70 N N -0.975 117.889 118.700 0.273 0.000 2.716 70 N HA -0.157 4.583 4.740 0.000 0.000 0.250 70 N C -0.743 174.926 175.510 0.264 0.000 1.033 70 N CA 0.549 53.783 53.050 0.307 0.000 0.727 70 N CB -1.136 37.494 38.487 0.239 0.000 0.950 70 N HN 0.604 nan 8.380 nan 0.000 0.541 71 I N 0.784 121.528 120.570 0.291 0.000 2.392 71 I HA 0.162 4.332 4.170 0.000 0.000 0.295 71 I C 0.496 176.801 176.117 0.313 0.000 0.985 71 I CA -0.586 60.866 61.300 0.253 0.000 1.221 71 I CB 1.274 39.401 38.000 0.211 0.000 1.366 71 I HN 0.059 nan 8.210 nan 0.000 0.467 72 E N 6.628 126.972 120.200 0.240 0.000 2.259 72 E HA 0.325 4.675 4.350 0.000 0.000 0.281 72 E C -0.582 176.140 176.600 0.204 0.000 1.037 72 E CA -0.437 56.098 56.400 0.225 0.000 0.854 72 E CB 1.236 31.022 29.700 0.144 0.000 1.051 72 E HN 0.451 nan 8.360 nan 0.000 0.409 73 I N -0.599 120.113 120.570 0.237 0.000 2.331 73 I HA 0.579 4.749 4.170 0.000 0.000 0.292 73 I C -0.302 175.902 176.117 0.145 0.000 0.998 73 I CA -0.895 60.505 61.300 0.167 0.000 1.267 73 I CB 1.399 39.464 38.000 0.108 0.000 1.386 73 I HN 0.331 nan 8.210 nan 0.000 0.476 74 A N 8.244 131.135 122.820 0.118 0.000 2.249 74 A HA 0.635 4.955 4.320 0.000 0.000 0.314 74 A C 0.064 177.715 177.584 0.112 0.000 1.290 74 A CA -0.737 51.378 52.037 0.130 0.000 0.893 74 A CB 0.670 19.751 19.000 0.135 0.000 1.165 74 A HN 0.761 nan 8.150 nan 0.000 0.530 75 M N 2.995 122.677 119.600 0.137 0.000 2.200 75 M HA 0.280 4.760 4.480 0.000 0.000 0.355 75 M C -0.373 175.968 176.300 0.068 0.000 1.283 75 M CA 0.260 55.627 55.300 0.111 0.000 1.124 75 M CB 0.191 32.890 32.600 0.165 0.000 1.625 75 M HN 0.496 nan 8.290 nan 0.000 0.463 76 I N 3.509 124.060 120.570 -0.031 0.000 2.312 76 I HA 0.155 4.325 4.170 0.000 0.000 0.290 76 I C 0.650 176.493 176.117 -0.456 0.000 1.008 76 I CA -0.688 60.536 61.300 -0.127 0.000 1.226 76 I CB 0.877 38.882 38.000 0.008 0.000 1.371 76 I HN 0.560 nan 8.210 nan 0.000 0.468 77 N N 4.718 123.101 118.700 -0.529 0.000 2.429 77 N HA -0.050 4.690 4.740 0.000 0.000 0.271 77 N C 1.249 176.338 175.510 -0.701 0.000 1.272 77 N CA 0.228 52.678 53.050 -0.999 0.000 0.921 77 N CB 0.927 39.161 38.487 -0.421 0.000 1.128 77 N HN 0.736 nan 8.380 nan 0.000 0.481 78 T N 1.258 115.249 114.554 -0.939 0.000 3.113 78 T HA 0.016 4.366 4.350 0.000 0.000 0.263 78 T C 1.271 175.885 174.700 -0.143 0.000 1.143 78 T CA 0.789 62.633 62.100 -0.427 0.000 1.090 78 T CB -0.016 68.553 68.868 -0.498 0.000 0.922 78 T HN 0.479 nan 8.240 nan 0.000 0.521 79 R N -0.317 120.091 120.500 -0.154 0.000 2.317 79 R HA 0.341 4.681 4.340 0.000 0.000 0.208 79 R C -0.340 175.950 176.300 -0.017 0.000 0.914 79 R CA -0.405 55.679 56.100 -0.027 0.000 1.060 79 R CB -0.021 30.298 30.300 0.031 0.000 1.015 79 R HN 0.267 nan 8.270 nan 0.000 0.498 80 L N 0.993 122.186 121.223 -0.050 0.000 2.453 80 L HA 0.093 4.433 4.340 0.000 0.000 0.261 80 L C 1.013 177.871 176.870 -0.020 0.000 1.179 80 L CA 0.217 55.036 54.840 -0.036 0.000 0.813 80 L CB 0.894 42.909 42.059 -0.074 0.000 1.110 80 L HN 0.104 nan 8.230 nan 0.000 0.466 81 T N -0.759 113.784 114.554 -0.017 0.000 2.918 81 T HA 0.225 4.575 4.350 0.000 0.000 0.302 81 T C -1.848 172.831 174.700 -0.035 0.000 1.045 81 T CA -1.345 60.746 62.100 -0.015 0.000 1.114 81 T CB 0.717 69.582 68.868 -0.004 0.000 0.965 81 T HN 0.444 nan 8.240 nan 0.000 0.540 82 P HA -0.139 nan 4.420 nan 0.000 0.217 82 P C 1.433 178.713 177.300 -0.032 0.000 1.151 82 P CA 1.004 64.076 63.100 -0.046 0.000 0.849 82 P CB -0.000 31.680 31.700 -0.032 0.000 0.787 83 N N -0.707 117.982 118.700 -0.018 0.000 2.120 83 N HA -0.141 4.599 4.740 0.000 0.000 0.188 83 N C 1.659 177.152 175.510 -0.028 0.000 1.024 83 N CA 1.174 54.219 53.050 -0.009 0.000 0.852 83 N CB -0.533 37.954 38.487 0.000 0.000 1.003 83 N HN 0.314 nan 8.380 nan 0.000 0.424 84 E N 0.072 120.244 120.200 -0.046 0.000 2.072 84 E HA -0.064 4.286 4.350 0.000 0.000 0.191 84 E C 2.007 178.513 176.600 -0.156 0.000 0.985 84 E CA 0.721 57.072 56.400 -0.081 0.000 0.801 84 E CB -0.006 29.655 29.700 -0.064 0.000 0.750 84 E HN 0.337 nan 8.360 nan 0.000 0.452 85 M N 0.216 119.725 119.600 -0.153 0.000 2.065 85 M HA -0.191 4.289 4.480 0.000 0.000 0.259 85 M C 2.490 178.662 176.300 -0.212 0.000 1.071 85 M CA 1.642 56.812 55.300 -0.217 0.000 1.109 85 M CB -0.665 31.810 32.600 -0.209 0.000 1.313 85 M HN 0.097 nan 8.290 nan 0.000 0.408 86 T N 0.877 115.383 114.554 -0.080 0.000 2.607 86 T HA -0.167 4.183 4.350 0.000 0.000 0.267 86 T C 1.571 176.315 174.700 0.074 0.000 1.049 86 T CA 1.801 63.981 62.100 0.133 0.000 1.162 86 T CB -0.595 68.377 68.868 0.173 0.000 0.863 86 T HN 0.332 nan 8.240 nan 0.000 0.424 87 N N 1.182 119.868 118.700 -0.024 0.000 2.061 87 N HA -0.113 4.627 4.740 0.000 0.000 0.193 87 N C 2.085 177.484 175.510 -0.185 0.000 1.030 87 N CA 1.274 54.281 53.050 -0.071 0.000 0.856 87 N CB -0.412 38.044 38.487 -0.050 0.000 1.023 87 N HN 0.561 nan 8.380 nan 0.000 0.424 88 Q N -0.431 119.169 119.800 -0.332 0.000 2.046 88 Q HA 0.011 4.351 4.340 0.000 0.000 0.200 88 Q C 1.906 177.723 176.000 -0.306 0.000 0.975 88 Q CA 0.955 56.360 55.803 -0.663 0.000 0.836 88 Q CB -0.037 27.962 28.738 -1.233 0.000 0.896 88 Q HN 0.306 nan 8.270 nan 0.000 0.428 89 M N 0.050 119.531 119.600 -0.198 0.000 2.175 89 M HA -0.105 4.375 4.480 0.000 0.000 0.264 89 M C 1.872 178.231 176.300 0.098 0.000 1.063 89 M CA 1.501 56.767 55.300 -0.057 0.000 1.119 89 M CB -0.701 31.724 32.600 -0.291 0.000 1.377 89 M HN 0.150 nan 8.290 nan 0.000 0.415 90 R N -0.764 119.807 120.500 0.118 0.000 2.148 90 R HA 0.020 4.360 4.340 0.000 0.000 0.223 90 R C 2.238 178.513 176.300 -0.043 0.000 1.088 90 R CA 1.065 57.209 56.100 0.072 0.000 0.985 90 R CB -0.258 30.070 30.300 0.048 0.000 0.880 90 R HN 0.313 nan 8.270 nan 0.000 0.451 91 S N 1.389 116.984 115.700 -0.175 0.000 2.402 91 S HA -0.050 4.420 4.470 0.000 0.000 0.229 91 S C 1.815 176.305 174.600 -0.184 0.000 1.021 91 S CA 1.004 58.935 58.200 -0.449 0.000 0.974 91 S CB -0.032 62.495 63.200 -1.123 0.000 0.800 91 S HN 0.443 nan 8.310 nan 0.000 0.484 92 I N -1.709 118.862 120.570 0.002 0.000 3.941 92 I HA 0.311 4.481 4.170 0.000 0.000 0.335 92 I C -0.993 175.168 176.117 0.075 0.000 1.402 92 I CA -0.206 61.141 61.300 0.078 0.000 1.112 92 I CB 0.021 38.101 38.000 0.134 0.000 1.043 92 I HN -0.145 nan 8.210 nan 0.000 0.395 93 D N 2.177 122.613 120.400 0.061 0.000 2.716 93 D HA -0.130 4.510 4.640 0.000 0.000 0.239 93 D C 0.094 176.443 176.300 0.081 0.000 1.125 93 D CA 1.039 55.078 54.000 0.065 0.000 0.681 93 D CB -1.353 39.481 40.800 0.056 0.000 1.070 93 D HN 0.479 nan 8.370 nan 0.000 0.432 94 V N -1.201 118.779 119.914 0.110 0.000 2.713 94 V HA 0.603 4.723 4.120 0.000 0.000 0.307 94 V C 1.068 177.290 176.094 0.213 0.000 1.052 94 V CA -0.012 62.355 62.300 0.112 0.000 0.967 94 V CB 2.187 34.047 31.823 0.063 0.000 1.019 94 V HN 0.202 nan 8.190 nan 0.000 0.459 95 Q N 3.270 123.170 119.800 0.167 0.000 2.215 95 Q HA 0.311 4.651 4.340 0.000 0.000 0.257 95 Q C -0.045 176.065 176.000 0.182 0.000 0.792 95 Q CA -0.399 55.551 55.803 0.246 0.000 0.958 95 Q CB 0.927 29.702 28.738 0.061 0.000 1.158 95 Q HN 0.613 nan 8.270 nan 0.000 0.490 96 L N 2.077 123.297 121.223 -0.005 0.000 2.282 96 L HA 0.555 4.895 4.340 0.000 0.000 0.288 96 L C -1.270 175.394 176.870 -0.343 0.000 1.033 96 L CA -0.622 54.089 54.840 -0.215 0.000 0.807 96 L CB 1.302 43.163 42.059 -0.330 0.000 1.209 96 L HN 0.109 nan 8.230 nan 0.000 0.423 97 I N 5.426 125.753 120.570 -0.405 0.000 2.466 97 I HA 0.350 4.520 4.170 0.000 0.000 0.289 97 I C -0.930 174.944 176.117 -0.405 0.000 1.026 97 I CA -0.276 60.814 61.300 -0.350 0.000 1.078 97 I CB 1.454 39.293 38.000 -0.268 0.000 1.249 97 I HN 0.445 nan 8.210 nan 0.000 0.429 98 F N 4.508 124.399 119.950 -0.098 0.000 2.404 98 F HA 0.470 4.997 4.527 0.000 0.000 0.339 98 F C 0.191 175.970 175.800 -0.035 0.000 1.105 98 F CA -0.497 57.445 58.000 -0.097 0.000 1.087 98 F CB 1.230 40.156 39.000 -0.124 0.000 1.143 98 F HN 0.349 nan 8.300 nan 0.000 0.491 99 C N 1.203 120.618 119.300 0.191 0.000 2.456 99 C HA 0.479 4.939 4.460 0.000 0.000 0.325 99 C C 1.104 176.152 174.990 0.098 0.000 1.217 99 C CA -0.477 58.629 59.018 0.146 0.000 1.687 99 C CB 1.466 29.277 27.740 0.119 0.000 2.270 99 C HN 0.973 nan 8.230 nan 0.000 0.499 100 T N -1.590 113.011 114.554 0.079 0.000 3.003 100 T HA 0.286 4.636 4.350 0.000 0.000 0.261 100 T C -0.023 174.707 174.700 0.049 0.000 1.003 100 T CA 0.088 62.210 62.100 0.036 0.000 0.917 100 T CB -0.253 68.610 68.868 -0.008 0.000 1.084 100 T HN 0.688 nan 8.240 nan 0.000 0.522 101 L N -1.360 119.922 121.223 0.099 0.000 2.370 101 L HA 0.875 5.215 4.340 0.000 0.000 0.266 101 L C -3.216 173.761 176.870 0.179 0.000 1.002 101 L CA -2.742 52.170 54.840 0.120 0.000 0.818 101 L CB 0.904 43.017 42.059 0.090 0.000 1.325 101 L HN -0.363 nan 8.230 nan 0.000 0.418 102 P HA 0.144 nan 4.420 nan 0.000 0.260 102 P C -1.093 176.226 177.300 0.032 0.000 1.172 102 P CA 0.315 63.453 63.100 0.064 0.000 0.760 102 P CB 0.551 32.277 31.700 0.044 0.000 0.773 103 L N 2.929 124.107 121.223 -0.075 0.000 2.408 103 L HA 0.505 4.845 4.340 0.000 0.000 0.268 103 L C -0.671 176.098 176.870 -0.168 0.000 0.986 103 L CA -0.453 54.232 54.840 -0.259 0.000 0.820 103 L CB 2.203 43.934 42.059 -0.547 0.000 1.303 103 L HN 0.247 nan 8.230 nan 0.000 0.411 104 E N 4.131 124.234 120.200 -0.161 0.000 2.216 104 E HA 0.568 4.918 4.350 0.000 0.000 0.260 104 E C -1.987 174.551 176.600 -0.103 0.000 0.880 104 E CA -0.639 55.702 56.400 -0.099 0.000 0.765 104 E CB 1.614 31.279 29.700 -0.058 0.000 1.174 104 E HN 0.575 nan 8.360 nan 0.000 0.417 105 L N 4.510 125.696 121.223 -0.063 0.000 2.555 105 L HA 0.373 4.713 4.340 0.000 0.000 0.264 105 L C -0.911 176.020 176.870 0.102 0.000 0.972 105 L CA -0.449 54.391 54.840 0.001 0.000 0.876 105 L CB 1.358 43.384 42.059 -0.056 0.000 1.216 105 L HN 0.428 nan 8.230 nan 0.000 0.415 106 R N 3.484 124.018 120.500 0.058 0.000 2.522 106 R HA 0.514 4.854 4.340 0.000 0.000 0.284 106 R C 1.073 177.356 176.300 -0.028 0.000 1.032 106 R CA 1.409 57.518 56.100 0.015 0.000 1.049 106 R CB 0.377 30.669 30.300 -0.012 0.000 0.956 106 R HN 0.939 nan 8.270 nan 0.000 0.422 107 G N 2.544 111.272 108.800 -0.121 0.000 2.144 107 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 107 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 107 G C -0.416 174.100 174.900 -0.640 0.000 0.988 107 G CA -0.085 44.804 45.100 -0.352 0.000 0.659 107 G HN 0.470 nan 8.290 nan 0.000 0.522 108 F N -0.018 119.889 119.950 -0.072 0.000 2.565 108 F HA 0.572 5.099 4.527 0.000 0.000 0.313 108 F C 0.314 176.060 175.800 -0.089 0.000 1.091 108 F CA -0.888 57.059 58.000 -0.088 0.000 0.915 108 F CB 1.961 40.895 39.000 -0.110 0.000 1.208 108 F HN -0.017 nan 8.300 nan 0.000 0.453 109 Q N 3.505 123.361 119.800 0.094 0.000 2.323 109 Q HA 0.452 4.793 4.340 0.000 0.000 0.257 109 Q C -1.177 174.793 176.000 -0.049 0.000 1.022 109 Q CA -0.101 55.711 55.803 0.014 0.000 0.919 109 Q CB 0.604 29.343 28.738 0.001 0.000 1.220 109 Q HN 0.605 nan 8.270 nan 0.000 0.427 110 I N 4.268 124.813 120.570 -0.042 0.000 2.355 110 I HA 0.272 4.442 4.170 0.000 0.000 0.288 110 I C -0.799 175.285 176.117 -0.054 0.000 0.999 110 I CA -0.746 60.504 61.300 -0.084 0.000 1.163 110 I CB 1.845 39.806 38.000 -0.065 0.000 1.316 110 I HN 0.272 nan 8.210 nan 0.000 0.454 111 V N 5.806 125.671 119.914 -0.082 0.000 2.350 111 V HA 0.331 4.451 4.120 0.000 0.000 0.285 111 V C 0.328 176.498 176.094 0.127 0.000 1.014 111 V CA -0.531 61.796 62.300 0.046 0.000 0.831 111 V CB 1.533 33.397 31.823 0.068 0.000 1.000 111 V HN 0.863 nan 8.190 nan 0.000 0.433 112 S N 5.153 120.912 115.700 0.097 0.000 2.681 112 S HA 0.549 5.019 4.470 0.000 0.000 0.270 112 S C -0.140 174.513 174.600 0.088 0.000 1.209 112 S CA -0.632 57.622 58.200 0.090 0.000 0.988 112 S CB 0.918 64.154 63.200 0.059 0.000 1.006 112 S HN 0.389 nan 8.310 nan 0.000 0.558 113 L N 2.576 123.831 121.223 0.054 0.000 2.382 113 L HA 0.269 4.609 4.340 0.000 0.000 0.259 113 L C 0.301 177.185 176.870 0.024 0.000 1.291 113 L CA 0.460 55.313 54.840 0.022 0.000 1.176 113 L CB -0.992 41.061 42.059 -0.010 0.000 1.373 113 L HN 0.671 nan 8.230 nan 0.000 0.426 114 D N -0.368 120.058 120.400 0.043 0.000 2.840 114 D HA 0.120 4.760 4.640 0.000 0.000 0.277 114 D C 0.138 176.462 176.300 0.040 0.000 1.066 114 D CA 0.465 54.489 54.000 0.040 0.000 0.979 114 D CB 0.441 41.273 40.800 0.052 0.000 1.157 114 D HN 0.354 nan 8.370 nan 0.000 0.466 149 S N 2.040 117.759 115.700 0.032 0.000 2.559 149 S HA 0.031 4.501 4.470 0.000 0.000 0.282 149 S C -1.781 172.733 174.600 -0.143 0.000 1.336 149 S CA -0.401 57.543 58.200 -0.426 0.000 1.037 149 S CB 0.463 63.406 63.200 -0.429 0.000 0.853 149 S HN 0.332 nan 8.310 nan 0.000 0.523 150 P HA 0.056 nan 4.420 nan 0.000 0.241 150 P C 0.778 178.052 177.300 -0.043 0.000 1.191 150 P CA 0.437 63.488 63.100 -0.081 0.000 0.771 150 P CB 0.023 31.617 31.700 -0.176 0.000 0.929 151 S N 0.255 115.918 115.700 -0.061 0.000 2.368 151 S HA -0.084 4.386 4.470 0.000 0.000 0.224 151 S C 1.823 176.411 174.600 -0.021 0.000 1.029 151 S CA 1.075 59.260 58.200 -0.024 0.000 0.988 151 S CB -0.681 62.492 63.200 -0.045 0.000 0.838 151 S HN 0.326 nan 8.310 nan 0.000 0.462 152 N N 1.306 119.987 118.700 -0.033 0.000 2.333 152 N HA 0.091 4.831 4.740 0.000 0.000 0.178 152 N C 1.718 177.224 175.510 -0.006 0.000 1.018 152 N CA 1.280 54.323 53.050 -0.012 0.000 0.882 152 N CB 0.044 38.530 38.487 -0.002 0.000 0.984 152 N HN 0.566 nan 8.380 nan 0.000 0.434 153 I N -3.463 117.100 120.570 -0.011 0.000 4.187 153 I HA 0.154 4.324 4.170 0.000 0.000 0.326 153 I C 1.186 177.286 176.117 -0.028 0.000 1.302 153 I CA 0.143 61.434 61.300 -0.016 0.000 1.196 153 I CB 0.332 38.321 38.000 -0.017 0.000 1.095 153 I HN -0.145 nan 8.210 nan 0.000 0.411 154 L N 0.927 122.132 121.223 -0.030 0.000 2.642 154 L HA 0.305 4.645 4.340 0.000 0.000 0.233 154 L C 0.323 177.194 176.870 0.002 0.000 1.077 154 L CA 0.584 55.407 54.840 -0.028 0.000 0.879 154 L CB -0.784 41.239 42.059 -0.061 0.000 1.151 154 L HN 0.364 nan 8.230 nan 0.000 0.495 155 N N 1.885 120.590 118.700 0.010 0.000 2.738 155 N HA -0.145 4.595 4.740 0.000 0.000 0.249 155 N C 0.043 175.584 175.510 0.052 0.000 1.047 155 N CA 1.101 54.167 53.050 0.026 0.000 0.707 155 N CB -1.138 37.361 38.487 0.019 0.000 0.937 155 N HN 0.524 nan 8.380 nan 0.000 0.545 156 T N -2.904 111.700 114.554 0.084 0.000 2.893 156 T HA 0.750 5.100 4.350 0.000 0.000 0.291 156 T C 0.174 175.029 174.700 0.258 0.000 1.028 156 T CA -0.612 61.588 62.100 0.165 0.000 0.995 156 T CB 2.523 71.506 68.868 0.191 0.000 1.051 156 T HN 0.183 nan 8.240 nan 0.000 0.470 157 S N 1.663 117.489 115.700 0.210 0.000 2.566 157 S HA 0.737 5.207 4.470 0.000 0.000 0.298 157 S C -0.954 173.550 174.600 -0.161 0.000 1.083 157 S CA -1.050 57.188 58.200 0.063 0.000 0.978 157 S CB 1.372 64.556 63.200 -0.026 0.000 1.073 157 S HN 0.787 nan 8.310 nan 0.000 0.491 158 F N 2.421 121.904 119.950 -0.778 0.000 2.408 158 F HA 0.497 5.024 4.527 0.000 0.000 0.344 158 F C 0.182 175.598 175.800 -0.640 0.000 1.112 158 F CA -0.472 56.834 58.000 -1.156 0.000 1.096 158 F CB 0.734 38.726 39.000 -1.681 0.000 1.129 158 F HN 0.790 nan 8.300 nan 0.000 0.486 159 N N 6.859 124.849 118.700 -1.182 0.000 2.410 159 N HA 0.212 4.952 4.740 0.000 0.000 0.287 159 N C 0.465 175.311 175.510 -1.108 0.000 1.044 159 N CA -0.539 51.956 53.050 -0.926 0.000 0.881 159 N CB 1.659 39.884 38.487 -0.437 0.000 1.405 159 N HN 0.812 nan 8.380 nan 0.000 0.490 160 L N 1.781 122.432 121.223 -0.953 0.000 2.261 160 L HA -0.129 4.211 4.340 0.000 0.000 0.216 160 L C 0.757 177.504 176.870 -0.205 0.000 1.114 160 L CA 1.084 55.601 54.840 -0.537 0.000 0.777 160 L CB -0.083 41.781 42.059 -0.326 0.000 0.910 160 L HN 0.550 nan 8.230 nan 0.000 0.440 161 D N -1.102 119.169 120.400 -0.215 0.000 2.339 161 D HA 0.018 4.658 4.640 0.000 0.000 0.217 161 D C 0.253 176.504 176.300 -0.082 0.000 1.050 161 D CA 0.282 54.206 54.000 -0.126 0.000 0.856 161 D CB -0.030 40.693 40.800 -0.129 0.000 0.922 161 D HN 0.206 nan 8.370 nan 0.000 0.518 162 D N 0.244 120.617 120.400 -0.045 0.000 2.372 162 D HA 0.129 4.769 4.640 0.000 0.000 0.243 162 D C 0.652 176.957 176.300 0.009 0.000 1.121 162 D CA -0.155 53.871 54.000 0.043 0.000 0.898 162 D CB 1.192 42.079 40.800 0.145 0.000 1.202 162 D HN 0.033 nan 8.370 nan 0.000 0.428 163 I N 2.212 122.763 120.570 -0.032 0.000 2.436 163 I HA 0.056 4.226 4.170 0.000 0.000 0.289 163 I C 1.370 177.358 176.117 -0.215 0.000 1.083 163 I CA -0.192 61.035 61.300 -0.122 0.000 1.372 163 I CB 1.086 39.056 38.000 -0.049 0.000 1.408 163 I HN 0.425 nan 8.210 nan 0.000 0.516 164 A N 5.320 127.788 122.820 -0.586 0.000 1.840 164 A HA 0.008 4.328 4.320 0.000 0.000 0.214 164 A C 0.986 178.580 177.584 0.017 0.000 1.198 164 A CA 1.278 52.815 52.037 -0.834 0.000 0.608 164 A CB -0.138 18.029 19.000 -1.388 0.000 0.839 164 A HN 0.703 nan 8.150 nan 0.000 0.443 165 S N -1.922 113.826 115.700 0.081 0.000 2.569 165 S HA 0.747 5.217 4.470 0.000 0.000 0.280 165 S C -0.963 173.698 174.600 0.102 0.000 1.111 165 S CA -0.610 57.713 58.200 0.205 0.000 0.887 165 S CB 1.474 64.862 63.200 0.313 0.000 1.095 165 S HN 0.233 nan 8.310 nan 0.000 0.476 166 I N 1.905 122.535 120.570 0.100 0.000 2.418 166 I HA 0.424 4.594 4.170 0.000 0.000 0.287 166 I C -0.487 175.668 176.117 0.063 0.000 1.008 166 I CA -0.490 60.829 61.300 0.032 0.000 1.104 166 I CB 1.616 39.624 38.000 0.014 0.000 1.264 166 I HN 0.492 nan 8.210 nan 0.000 0.438 167 M N 5.396 125.007 119.600 0.018 0.000 2.528 167 M HA 0.518 4.998 4.480 0.000 0.000 0.321 167 M C -1.104 175.192 176.300 -0.006 0.000 1.153 167 M CA -0.558 54.804 55.300 0.105 0.000 0.951 167 M CB 2.304 34.998 32.600 0.155 0.000 1.705 167 M HN 0.260 nan 8.290 nan 0.000 0.451 168 F N 0.560 120.586 119.950 0.126 0.000 2.399 168 F HA 0.400 4.927 4.527 0.000 0.000 0.334 168 F C 1.149 177.024 175.800 0.125 0.000 1.097 168 F CA -0.318 57.751 58.000 0.115 0.000 1.076 168 F CB 1.638 40.691 39.000 0.088 0.000 1.162 168 F HN 0.542 nan 8.300 nan 0.000 0.495 169 T N -0.991 113.718 114.554 0.259 0.000 2.788 169 T HA 0.241 4.591 4.350 0.000 0.000 0.280 169 T C 0.278 175.097 174.700 0.197 0.000 0.984 169 T CA -0.914 61.295 62.100 0.183 0.000 0.972 169 T CB 1.236 70.181 68.868 0.129 0.000 1.039 169 T HN 0.507 nan 8.240 nan 0.000 0.530 170 S N -0.716 115.070 115.700 0.143 0.000 2.564 170 S HA 0.415 4.885 4.470 0.000 0.000 0.278 170 S C 1.498 176.179 174.600 0.135 0.000 1.333 170 S CA -0.255 58.028 58.200 0.138 0.000 1.048 170 S CB 0.012 63.277 63.200 0.109 0.000 0.900 170 S HN 0.965 nan 8.310 nan 0.000 0.505 171 G N 1.877 110.757 108.800 0.133 0.000 2.985 171 G HA2 -0.009 3.951 3.960 0.000 0.000 0.209 171 G HA3 -0.009 3.951 3.960 0.000 0.000 0.209 171 G C 1.259 176.243 174.900 0.140 0.000 1.165 171 G CA 0.624 45.809 45.100 0.142 0.000 0.776 171 G HN 0.830 nan 8.290 nan 0.000 0.541 172 T N -2.064 112.561 114.554 0.119 0.000 3.035 172 T HA -0.072 4.278 4.350 0.000 0.000 0.259 172 T C 2.349 177.114 174.700 0.108 0.000 1.078 172 T CA 1.736 63.898 62.100 0.104 0.000 1.132 172 T CB -0.249 68.672 68.868 0.088 0.000 0.900 172 T HN 0.179 nan 8.240 nan 0.000 0.480 173 T N -1.566 113.058 114.554 0.116 0.000 3.031 173 T HA 0.575 4.925 4.350 0.000 0.000 0.254 173 T C 1.257 176.043 174.700 0.144 0.000 1.060 173 T CA 0.400 62.570 62.100 0.116 0.000 1.135 173 T CB 0.045 68.977 68.868 0.107 0.000 0.896 173 T HN 0.699 nan 8.240 nan 0.000 0.472 174 G N 1.551 110.458 108.800 0.179 0.000 2.562 174 G HA2 0.526 4.486 3.960 0.000 0.000 0.190 174 G HA3 0.526 4.486 3.960 0.000 0.000 0.190 174 G C -3.164 171.919 174.900 0.306 0.000 1.196 174 G CA -0.763 44.496 45.100 0.265 0.000 0.986 174 G HN 0.177 nan 8.290 nan 0.000 0.512 175 P HA 0.354 nan 4.420 nan 0.000 0.277 175 P C -1.051 176.247 177.300 -0.004 0.000 1.240 175 P CA -0.193 62.843 63.100 -0.106 0.000 0.798 175 P CB 0.904 32.295 31.700 -0.516 0.000 0.979 176 Q N 1.374 121.228 119.800 0.090 0.000 2.348 176 Q HA 0.154 4.494 4.340 0.000 0.000 0.251 176 Q C -0.342 175.838 176.000 0.300 0.000 1.113 176 Q CA 0.349 56.291 55.803 0.232 0.000 0.902 176 Q CB -0.058 28.833 28.738 0.255 0.000 1.333 176 Q HN 0.199 nan 8.270 nan 0.000 0.457 177 K N 1.503 121.979 120.400 0.126 0.000 2.234 177 K HA 0.420 4.740 4.320 0.000 0.000 0.277 177 K C -0.568 175.947 176.600 -0.142 0.000 1.038 177 K CA -0.327 55.911 56.287 -0.082 0.000 0.888 177 K CB 1.416 33.644 32.500 -0.454 0.000 1.091 177 K HN 0.557 nan 8.250 nan 0.000 0.467 178 A N 3.153 125.767 122.820 -0.343 0.000 2.438 178 A HA 0.207 4.527 4.320 0.000 0.000 0.280 178 A C -0.246 177.218 177.584 -0.200 0.000 1.160 178 A CA -0.397 51.195 52.037 -0.742 0.000 0.821 178 A CB -0.020 18.606 19.000 -0.624 0.000 1.101 178 A HN 0.482 nan 8.150 nan 0.000 0.515 179 V N 7.072 126.871 119.914 -0.192 0.000 2.311 179 V HA 0.321 4.441 4.120 0.000 0.000 0.275 179 V C -2.111 173.907 176.094 -0.126 0.000 1.022 179 V CA -1.474 60.768 62.300 -0.097 0.000 0.830 179 V CB 1.354 33.133 31.823 -0.073 0.000 1.012 179 V HN 0.824 nan 8.190 nan 0.000 0.452 180 P HA 0.344 nan 4.420 nan 0.000 0.286 180 P C -1.046 176.157 177.300 -0.161 0.000 1.269 180 P CA -0.481 62.551 63.100 -0.113 0.000 0.787 180 P CB 0.966 32.612 31.700 -0.090 0.000 0.920 181 Q N 1.124 120.823 119.800 -0.168 0.000 2.333 181 Q HA 0.419 4.760 4.340 0.000 0.000 0.268 181 Q C 0.334 176.125 176.000 -0.348 0.000 1.007 181 Q CA -0.619 54.995 55.803 -0.315 0.000 0.810 181 Q CB 1.740 30.246 28.738 -0.387 0.000 1.264 181 Q HN 0.462 nan 8.270 nan 0.000 0.452 182 T N -1.779 112.569 114.554 -0.343 0.000 2.918 182 T HA 0.327 4.677 4.350 0.000 0.000 0.283 182 T C 0.685 175.243 174.700 -0.237 0.000 1.001 182 T CA -0.539 61.393 62.100 -0.280 0.000 1.041 182 T CB 0.440 69.217 68.868 -0.152 0.000 1.028 182 T HN 0.462 nan 8.240 nan 0.000 0.511 183 F N -0.119 119.817 119.950 -0.022 0.000 2.250 183 F HA 0.019 4.546 4.527 0.000 0.000 0.301 183 F C 2.872 178.828 175.800 0.260 0.000 1.077 183 F CA 1.139 59.213 58.000 0.123 0.000 1.348 183 F CB -0.304 38.606 39.000 -0.150 0.000 1.040 183 F HN 0.546 nan 8.300 nan 0.000 0.509 184 R N 0.716 121.346 120.500 0.217 0.000 2.073 184 R HA -0.110 4.230 4.340 0.000 0.000 0.229 184 R C 1.810 178.206 176.300 0.161 0.000 1.120 184 R CA 1.609 57.817 56.100 0.181 0.000 0.967 184 R CB -0.342 29.980 30.300 0.036 0.000 0.862 184 R HN 0.331 nan 8.270 nan 0.000 0.436 185 N N -0.653 118.052 118.700 0.008 0.000 2.084 185 N HA -0.179 4.561 4.740 0.000 0.000 0.190 185 N C 1.635 177.131 175.510 -0.022 0.000 1.030 185 N CA 1.200 54.197 53.050 -0.087 0.000 0.849 185 N CB -0.149 38.174 38.487 -0.274 0.000 1.012 185 N HN 0.276 nan 8.380 nan 0.000 0.423 186 H N -0.765 118.367 119.070 0.104 0.000 2.389 186 H HA -0.114 4.442 4.556 0.000 0.000 0.299 186 H C 1.644 177.052 175.328 0.133 0.000 1.081 186 H CA 1.015 57.128 56.048 0.108 0.000 1.345 186 H CB -0.358 29.482 29.762 0.131 0.000 1.393 186 H HN 0.394 nan 8.280 nan 0.000 0.520 187 Y N 1.060 121.516 120.300 0.260 0.000 2.220 187 Y HA -0.018 4.532 4.550 0.000 0.000 0.291 187 Y C 2.597 178.550 175.900 0.087 0.000 1.129 187 Y CA 1.203 59.387 58.100 0.140 0.000 1.161 187 Y CB -0.159 38.489 38.460 0.313 0.000 0.997 187 Y HN 0.122 nan 8.280 nan 0.000 0.522 188 A N -1.046 121.885 122.820 0.184 0.000 1.930 188 A HA -0.159 4.161 4.320 0.000 0.000 0.217 188 A C 2.430 180.024 177.584 0.016 0.000 1.175 188 A CA 1.668 53.752 52.037 0.078 0.000 0.627 188 A CB -1.256 17.805 19.000 0.100 0.000 0.815 188 A HN 0.489 nan 8.150 nan 0.000 0.443 189 S N -0.229 115.496 115.700 0.042 0.000 2.382 189 S HA -0.036 4.434 4.470 0.000 0.000 0.228 189 S C 2.152 176.782 174.600 0.049 0.000 1.027 189 S CA 1.561 59.796 58.200 0.058 0.000 0.991 189 S CB -0.447 62.802 63.200 0.082 0.000 0.823 189 S HN 0.789 nan 8.310 nan 0.000 0.469 190 A N 2.137 124.952 122.820 -0.009 0.000 1.877 190 A HA 0.024 4.344 4.320 0.000 0.000 0.216 190 A C 2.202 179.816 177.584 0.049 0.000 1.186 190 A CA 1.543 53.595 52.037 0.026 0.000 0.620 190 A CB -0.903 18.017 19.000 -0.133 0.000 0.822 190 A HN 0.841 nan 8.150 nan 0.000 0.443 191 I N -2.954 117.522 120.570 -0.157 0.000 2.617 191 I HA 0.110 4.280 4.170 0.000 0.000 0.256 191 I C 2.068 178.133 176.117 -0.085 0.000 1.167 191 I CA 1.204 62.403 61.300 -0.169 0.000 1.469 191 I CB -0.714 37.126 38.000 -0.267 0.000 1.098 191 I HN 0.139 nan 8.210 nan 0.000 0.436 192 G N 0.552 109.335 108.800 -0.027 0.000 2.421 192 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 192 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 192 G C 1.752 176.673 174.900 0.035 0.000 1.143 192 G CA 0.799 45.907 45.100 0.014 0.000 0.784 192 G HN 0.566 nan 8.290 nan 0.000 0.541 193 C N 0.188 119.540 119.300 0.086 0.000 2.466 193 C HA 0.181 4.641 4.460 0.000 0.000 0.278 193 C C 2.673 177.685 174.990 0.037 0.000 1.288 193 C CA 1.483 60.602 59.018 0.168 0.000 1.722 193 C CB -0.745 27.206 27.740 0.351 0.000 2.017 193 C HN 0.466 nan 8.230 nan 0.000 0.488 194 K N 0.472 120.742 120.400 -0.217 0.000 2.160 194 K HA -0.237 4.083 4.320 0.000 0.000 0.206 194 K C 2.233 178.619 176.600 -0.356 0.000 1.047 194 K CA 2.029 57.871 56.287 -0.741 0.000 0.930 194 K CB -0.291 31.767 32.500 -0.737 0.000 0.720 194 K HN 0.727 nan 8.250 nan 0.000 0.450 195 E N -0.578 119.517 120.200 -0.176 0.000 2.042 195 E HA -0.084 4.266 4.350 0.000 0.000 0.189 195 E C 1.775 178.343 176.600 -0.053 0.000 0.974 195 E CA 1.045 57.386 56.400 -0.099 0.000 0.806 195 E CB 0.107 29.774 29.700 -0.055 0.000 0.769 195 E HN 0.206 nan 8.360 nan 0.000 0.451 196 S N 0.882 116.572 115.700 -0.016 0.000 2.357 196 S HA -0.098 4.372 4.470 0.000 0.000 0.221 196 S C 1.865 176.472 174.600 0.011 0.000 1.031 196 S CA 0.983 59.199 58.200 0.028 0.000 0.982 196 S CB -0.118 63.118 63.200 0.061 0.000 0.853 196 S HN 0.234 nan 8.310 nan 0.000 0.458 197 L N 0.613 121.813 121.223 -0.039 0.000 2.185 197 L HA 0.429 4.769 4.340 0.000 0.000 0.198 197 L C 0.659 177.408 176.870 -0.201 0.000 1.079 197 L CA 1.541 56.259 54.840 -0.203 0.000 0.780 197 L CB -0.519 41.493 42.059 -0.080 0.000 0.955 197 L HN 0.421 nan 8.230 nan 0.000 0.462 198 G N -0.674 108.056 108.800 -0.117 0.000 3.434 198 G HA2 0.023 3.983 3.960 0.000 0.000 0.686 198 G HA3 0.023 3.983 3.960 0.000 0.000 0.686 198 G C -0.711 174.211 174.900 0.037 0.000 1.099 198 G CA -0.261 44.745 45.100 -0.156 0.000 0.931 198 G HN 0.706 nan 8.290 nan 0.000 0.520 199 F N 0.453 120.422 119.950 0.033 0.000 2.686 199 F HA 0.896 5.423 4.527 0.000 0.000 0.311 199 F C -0.231 175.552 175.800 -0.029 0.000 1.128 199 F CA -0.767 57.174 58.000 -0.098 0.000 0.946 199 F CB 1.472 40.306 39.000 -0.276 0.000 1.336 199 F HN 0.725 nan 8.300 nan 0.000 0.457 200 D N -1.086 119.438 120.400 0.207 0.000 2.958 200 D HA 0.392 5.032 4.640 0.000 0.000 0.306 200 D C 0.357 176.815 176.300 0.263 0.000 1.226 200 D CA -0.899 53.226 54.000 0.208 0.000 1.032 200 D CB 0.893 41.748 40.800 0.093 0.000 1.400 200 D HN 0.447 nan 8.370 nan 0.000 0.587 201 R N -0.458 120.149 120.500 0.179 0.000 2.189 201 R HA 0.005 4.345 4.340 0.000 0.000 0.218 201 R C 0.035 176.465 176.300 0.216 0.000 1.074 201 R CA 0.982 57.167 56.100 0.143 0.000 0.991 201 R CB -0.200 30.118 30.300 0.030 0.000 0.883 201 R HN 0.484 nan 8.270 nan 0.000 0.457 202 D N 0.250 120.762 120.400 0.186 0.000 2.319 202 D HA 0.010 4.650 4.640 0.000 0.000 0.230 202 D C -0.052 176.324 176.300 0.127 0.000 1.094 202 D CA 0.388 54.501 54.000 0.189 0.000 0.856 202 D CB 0.405 41.283 40.800 0.130 0.000 0.915 202 D HN -0.051 nan 8.370 nan 0.000 0.517 203 T N 1.594 116.176 114.554 0.046 0.000 2.814 203 T HA 0.090 4.440 4.350 0.000 0.000 0.297 203 T C 0.263 174.923 174.700 -0.066 0.000 0.956 203 T CA -0.156 61.811 62.100 -0.221 0.000 1.123 203 T CB 0.633 68.939 68.868 -0.937 0.000 0.902 203 T HN -0.095 nan 8.240 nan 0.000 0.528 204 N N 2.932 121.627 118.700 -0.008 0.000 2.558 204 N HA 0.173 4.913 4.740 0.000 0.000 0.242 204 N C -1.404 174.163 175.510 0.095 0.000 0.979 204 N CA -0.624 52.484 53.050 0.096 0.000 0.931 204 N CB 0.466 39.011 38.487 0.096 0.000 1.122 204 N HN 0.569 nan 8.380 nan 0.000 0.508 205 W N 5.732 127.013 121.300 -0.032 0.000 2.332 205 W HA 0.350 5.010 4.660 -0.000 0.000 0.306 205 W C -0.722 175.837 176.519 0.066 0.000 1.149 205 W CA -0.860 56.488 57.345 0.004 0.000 1.271 205 W CB 0.448 29.893 29.460 -0.025 0.000 1.243 205 W HN 0.342 nan 8.180 nan 0.000 0.459 206 L N 5.665 127.112 121.223 0.373 0.000 2.313 206 L HA 0.184 4.524 4.340 0.000 0.000 0.282 206 L C 0.239 177.330 176.870 0.369 0.000 1.092 206 L CA 0.362 55.372 54.840 0.284 0.000 0.831 206 L CB 0.892 43.051 42.059 0.167 0.000 1.159 206 L HN 0.256 nan 8.230 nan 0.000 0.442 207 S N 3.426 119.266 115.700 0.234 0.000 2.594 207 S HA 0.375 4.845 4.470 0.000 0.000 0.322 207 S C 0.539 175.200 174.600 0.102 0.000 1.085 207 S CA -0.822 57.470 58.200 0.153 0.000 1.116 207 S CB 1.076 64.298 63.200 0.038 0.000 0.979 207 S HN 0.526 nan 8.310 nan 0.000 0.465 208 V N 4.497 124.487 119.914 0.127 0.000 3.379 208 V HA 0.332 4.452 4.120 0.000 0.000 0.249 208 V C 0.950 177.087 176.094 0.071 0.000 1.184 208 V CA 0.002 62.373 62.300 0.119 0.000 1.106 208 V CB -0.730 31.224 31.823 0.219 0.000 0.826 208 V HN 0.643 nan 8.190 nan 0.000 0.465 209 L N 1.964 123.220 121.223 0.056 0.000 2.506 209 L HA 0.175 4.516 4.340 0.000 0.000 0.281 209 L C -2.093 174.716 176.870 -0.103 0.000 1.228 209 L CA -1.232 53.608 54.840 -0.001 0.000 0.850 209 L CB -0.139 41.930 42.059 0.018 0.000 1.110 209 L HN 0.089 nan 8.230 nan 0.000 0.496 210 P HA -0.049 nan 4.420 nan 0.000 0.262 210 P C 0.698 177.694 177.300 -0.507 0.000 1.182 210 P CA 0.347 63.116 63.100 -0.552 0.000 0.761 210 P CB 0.554 31.636 31.700 -1.031 0.000 0.795 211 I N 3.520 123.825 120.570 -0.442 0.000 2.614 211 I HA -0.235 3.935 4.170 0.000 0.000 0.258 211 I C 1.373 177.388 176.117 -0.171 0.000 1.189 211 I CA 0.972 62.130 61.300 -0.238 0.000 1.462 211 I CB -0.031 37.873 38.000 -0.159 0.000 1.092 211 I HN 0.397 nan 8.210 nan 0.000 0.442 212 Y N -1.502 118.733 120.300 -0.107 0.000 2.561 212 Y HA 0.150 4.700 4.550 -0.000 0.000 0.291 212 Y C 0.978 176.864 175.900 -0.024 0.000 1.141 212 Y CA -0.155 57.882 58.100 -0.106 0.000 1.303 212 Y CB -1.184 37.162 38.460 -0.189 0.000 1.015 212 Y HN 0.162 nan 8.280 nan 0.000 0.547 213 H N -0.568 118.484 119.070 -0.030 0.000 2.544 213 H HA 0.223 4.779 4.556 0.000 0.000 0.342 213 H C 0.473 175.805 175.328 0.005 0.000 1.185 213 H CA -0.741 55.331 56.048 0.040 0.000 1.264 213 H CB 2.034 31.798 29.762 0.004 0.000 1.607 213 H HN 0.062 nan 8.280 nan 0.000 0.550 214 I N 0.610 121.278 120.570 0.163 0.000 2.315 214 I HA -0.218 3.952 4.170 0.000 0.000 0.248 214 I C 1.855 177.992 176.117 0.033 0.000 1.117 214 I CA 1.402 62.756 61.300 0.090 0.000 1.404 214 I CB -0.370 37.677 38.000 0.079 0.000 1.071 214 I HN 0.498 nan 8.210 nan 0.000 0.419 215 S N 0.591 116.303 115.700 0.020 0.000 2.402 215 S HA -0.147 4.323 4.470 0.000 0.000 0.233 215 S C 2.007 176.584 174.600 -0.039 0.000 1.030 215 S CA 1.241 59.439 58.200 -0.003 0.000 1.003 215 S CB -1.121 62.087 63.200 0.013 0.000 0.813 215 S HN 0.686 nan 8.310 nan 0.000 0.477 216 G N 1.532 110.308 108.800 -0.039 0.000 2.454 216 G HA2 -0.088 3.872 3.960 0.000 0.000 0.214 216 G HA3 -0.088 3.872 3.960 0.000 0.000 0.214 216 G C 1.342 176.177 174.900 -0.108 0.000 1.217 216 G CA 0.648 45.696 45.100 -0.088 0.000 0.799 216 G HN 0.419 nan 8.290 nan 0.000 0.538 217 L N 1.861 123.044 121.223 -0.067 0.000 2.131 217 L HA -0.036 4.304 4.340 0.000 0.000 0.210 217 L C 3.083 179.897 176.870 -0.094 0.000 1.092 217 L CA 2.346 57.151 54.840 -0.058 0.000 0.759 217 L CB -0.447 41.617 42.059 0.009 0.000 0.903 217 L HN 0.353 nan 8.230 nan 0.000 0.435 218 S N -2.072 113.568 115.700 -0.101 0.000 2.419 218 S HA -0.152 4.318 4.470 0.000 0.000 0.233 218 S C 1.888 176.313 174.600 -0.292 0.000 1.016 218 S CA 1.242 59.358 58.200 -0.140 0.000 0.974 218 S CB -1.101 62.056 63.200 -0.071 0.000 0.786 218 S HN 0.262 nan 8.310 nan 0.000 0.492 219 V N 2.360 122.037 119.914 -0.396 0.000 2.295 219 V HA -0.113 4.007 4.120 0.000 0.000 0.246 219 V C 2.563 178.414 176.094 -0.405 0.000 1.049 219 V CA 1.803 63.718 62.300 -0.642 0.000 1.024 219 V CB -0.856 30.532 31.823 -0.725 0.000 0.648 219 V HN 0.507 nan 8.190 nan 0.000 0.447 220 L N -0.840 120.242 121.223 -0.235 0.000 2.127 220 L HA -0.196 4.144 4.340 0.000 0.000 0.211 220 L C 2.375 179.191 176.870 -0.089 0.000 1.089 220 L CA 1.449 56.221 54.840 -0.113 0.000 0.757 220 L CB -0.607 41.421 42.059 -0.053 0.000 0.899 220 L HN 0.317 nan 8.230 nan 0.000 0.434 221 L N -0.731 120.412 121.223 -0.133 0.000 2.068 221 L HA -0.109 4.231 4.340 0.000 0.000 0.204 221 L C 2.791 179.467 176.870 -0.324 0.000 1.076 221 L CA 1.035 55.791 54.840 -0.140 0.000 0.753 221 L CB -0.386 41.580 42.059 -0.156 0.000 0.910 221 L HN 0.082 nan 8.230 nan 0.000 0.439 222 R N -0.055 120.202 120.500 -0.405 0.000 2.105 222 R HA -0.178 4.162 4.340 0.000 0.000 0.239 222 R C 2.389 178.172 176.300 -0.861 0.000 1.135 222 R CA 1.431 57.202 56.100 -0.548 0.000 0.967 222 R CB -0.554 29.350 30.300 -0.660 0.000 0.861 222 R HN 0.389 nan 8.270 nan 0.000 0.442 223 A N 0.205 122.400 122.820 -1.041 0.000 1.855 223 A HA -0.115 4.205 4.320 0.000 0.000 0.215 223 A C 2.246 179.453 177.584 -0.628 0.000 1.191 223 A CA 1.419 52.607 52.037 -1.415 0.000 0.613 223 A CB -0.713 17.833 19.000 -0.756 0.000 0.829 223 A HN 0.209 nan 8.150 nan 0.000 0.442 224 V N -0.235 119.521 119.914 -0.264 0.000 2.809 224 V HA -0.118 4.002 4.120 0.000 0.000 0.256 224 V C 2.113 178.040 176.094 -0.279 0.000 1.080 224 V CA 1.613 63.858 62.300 -0.091 0.000 1.102 224 V CB -0.418 31.586 31.823 0.301 0.000 0.705 224 V HN 0.545 nan 8.190 nan 0.000 0.475 225 I N -0.317 119.983 120.570 -0.450 0.000 2.339 225 I HA -0.087 4.083 4.170 0.000 0.000 0.245 225 I C 2.425 178.359 176.117 -0.306 0.000 1.096 225 I CA 1.463 62.443 61.300 -0.534 0.000 1.408 225 I CB -0.145 37.464 38.000 -0.652 0.000 1.092 225 I HN 0.287 nan 8.210 nan 0.000 0.423 226 E N 1.001 121.042 120.200 -0.264 0.000 2.170 226 E HA 0.000 4.350 4.350 0.000 0.000 0.191 226 E C 1.286 177.788 176.600 -0.164 0.000 0.981 226 E CA 1.044 57.401 56.400 -0.073 0.000 0.830 226 E CB 0.100 29.956 29.700 0.260 0.000 0.775 226 E HN 0.376 nan 8.360 nan 0.000 0.470 227 G N -0.047 108.547 108.800 -0.343 0.000 2.164 227 G HA2 -0.228 3.732 3.960 0.000 0.000 0.212 227 G HA3 -0.228 3.732 3.960 0.000 0.000 0.212 227 G C 0.093 174.893 174.900 -0.166 0.000 1.031 227 G CA 0.123 44.984 45.100 -0.398 0.000 0.730 227 G HN 0.342 nan 8.290 nan 0.000 0.501 228 F N -0.178 119.794 119.950 0.035 0.000 2.452 228 F HA 0.896 5.423 4.527 0.000 0.000 0.353 228 F C 0.501 176.475 175.800 0.289 0.000 1.089 228 F CA -0.780 57.302 58.000 0.136 0.000 1.080 228 F CB 0.668 39.726 39.000 0.096 0.000 1.399 228 F HN 0.030 nan 8.300 nan 0.000 0.492 229 T N 1.377 116.355 114.554 0.706 0.000 2.837 229 T HA 0.525 4.875 4.350 0.000 0.000 0.285 229 T C -0.533 174.436 174.700 0.448 0.000 0.984 229 T CA -0.582 61.776 62.100 0.430 0.000 1.049 229 T CB 1.538 70.581 68.868 0.291 0.000 0.947 229 T HN 0.495 nan 8.240 nan 0.000 0.472 230 V N 3.506 123.575 119.914 0.258 0.000 2.398 230 V HA 0.489 4.609 4.120 0.000 0.000 0.286 230 V C 0.254 176.436 176.094 0.146 0.000 1.026 230 V CA -0.926 61.506 62.300 0.221 0.000 0.868 230 V CB 1.266 33.154 31.823 0.109 0.000 0.982 230 V HN 0.652 nan 8.190 nan 0.000 0.443 231 R N 4.574 125.171 120.500 0.161 0.000 2.287 231 R HA 0.429 4.769 4.340 0.000 0.000 0.327 231 R C -0.875 175.478 176.300 0.088 0.000 1.109 231 R CA -0.405 55.759 56.100 0.106 0.000 1.013 231 R CB 0.168 30.530 30.300 0.103 0.000 1.126 231 R HN 0.660 nan 8.270 nan 0.000 0.503 232 I N 4.651 125.251 120.570 0.049 0.000 2.441 232 I HA 0.282 4.452 4.170 0.000 0.000 0.287 232 I C -0.783 175.348 176.117 0.023 0.000 1.049 232 I CA -0.108 61.207 61.300 0.026 0.000 1.381 232 I CB 1.287 39.282 38.000 -0.009 0.000 1.409 232 I HN 0.452 nan 8.210 nan 0.000 0.523 233 V N 6.397 126.327 119.914 0.026 0.000 2.638 233 V HA 0.427 4.547 4.120 0.000 0.000 0.306 233 V C 0.322 176.426 176.094 0.017 0.000 1.052 233 V CA -0.468 61.844 62.300 0.020 0.000 0.885 233 V CB 1.774 33.612 31.823 0.024 0.000 0.999 233 V HN 0.909 nan 8.190 nan 0.000 0.424 234 D N 4.438 124.842 120.400 0.007 0.000 2.092 234 D HA -0.041 4.599 4.640 0.000 0.000 0.193 234 D C 0.730 177.045 176.300 0.025 0.000 0.994 234 D CA 2.223 56.226 54.000 0.006 0.000 0.828 234 D CB 0.258 41.059 40.800 0.002 0.000 0.963 234 D HN 0.826 nan 8.370 nan 0.000 0.450 235 K N -1.776 118.649 120.400 0.041 0.000 2.536 235 K HA 0.219 4.539 4.320 0.000 0.000 0.269 235 K C -1.138 175.533 176.600 0.119 0.000 0.965 235 K CA -0.969 55.371 56.287 0.087 0.000 0.860 235 K CB 0.787 33.335 32.500 0.080 0.000 1.423 235 K HN -0.085 nan 8.250 nan 0.000 0.438 236 F N 2.810 122.797 119.950 0.062 0.000 2.557 236 F HA 0.127 4.654 4.527 0.000 0.000 0.384 236 F C -0.175 175.670 175.800 0.075 0.000 1.057 236 F CA 0.458 58.512 58.000 0.090 0.000 1.169 236 F CB 0.322 39.411 39.000 0.148 0.000 1.070 236 F HN 0.605 nan 8.300 nan 0.000 0.554 237 N N 5.042 123.440 118.700 -0.504 0.000 2.504 237 N HA 0.315 5.055 4.740 0.000 0.000 0.280 237 N C 0.272 175.370 175.510 -0.687 0.000 1.052 237 N CA 0.166 52.957 53.050 -0.431 0.000 0.887 237 N CB 1.843 40.208 38.487 -0.203 0.000 1.323 237 N HN 0.726 nan 8.380 nan 0.000 0.509 238 A N 3.226 125.654 122.820 -0.654 0.000 1.902 238 A HA -0.156 4.164 4.320 0.000 0.000 0.217 238 A C 1.787 179.245 177.584 -0.210 0.000 1.181 238 A CA 1.413 53.201 52.037 -0.415 0.000 0.623 238 A CB -0.401 18.627 19.000 0.046 0.000 0.818 238 A HN 0.845 nan 8.150 nan 0.000 0.443 239 E N -0.385 119.717 120.200 -0.163 0.000 2.051 239 E HA -0.252 4.098 4.350 0.000 0.000 0.192 239 E C 2.206 178.729 176.600 -0.128 0.000 0.991 239 E CA 1.490 57.819 56.400 -0.118 0.000 0.799 239 E CB -0.158 29.483 29.700 -0.097 0.000 0.748 239 E HN 0.777 nan 8.360 nan 0.000 0.449 240 Q N -0.053 119.658 119.800 -0.149 0.000 2.119 240 Q HA -0.113 4.227 4.340 0.000 0.000 0.201 240 Q C 2.307 178.231 176.000 -0.128 0.000 0.972 240 Q CA 1.154 56.881 55.803 -0.126 0.000 0.847 240 Q CB 0.014 28.681 28.738 -0.118 0.000 0.903 240 Q HN 0.378 nan 8.270 nan 0.000 0.433 241 I N 0.161 120.627 120.570 -0.172 0.000 2.353 241 I HA -0.240 3.930 4.170 0.000 0.000 0.248 241 I C 2.123 178.183 176.117 -0.094 0.000 1.119 241 I CA 0.450 61.671 61.300 -0.131 0.000 1.417 241 I CB -0.077 37.816 38.000 -0.179 0.000 1.078 241 I HN 0.197 nan 8.210 nan 0.000 0.421 242 L N 0.382 121.543 121.223 -0.103 0.000 2.046 242 L HA -0.189 4.151 4.340 0.000 0.000 0.208 242 L C 2.472 179.247 176.870 -0.157 0.000 1.077 242 L CA 2.077 56.854 54.840 -0.106 0.000 0.747 242 L CB -0.888 41.119 42.059 -0.086 0.000 0.896 242 L HN 0.173 nan 8.230 nan 0.000 0.432 243 T N -0.490 113.984 114.554 -0.134 0.000 2.720 243 T HA -0.246 4.104 4.350 0.000 0.000 0.268 243 T C 1.902 176.527 174.700 -0.125 0.000 1.037 243 T CA 2.131 64.152 62.100 -0.132 0.000 1.144 243 T CB -0.247 68.561 68.868 -0.099 0.000 0.864 243 T HN 0.319 nan 8.240 nan 0.000 0.444 244 M N 0.233 119.774 119.600 -0.098 0.000 2.080 244 M HA -0.023 4.457 4.480 0.000 0.000 0.260 244 M C 2.265 178.515 176.300 -0.083 0.000 1.068 244 M CA 1.704 56.962 55.300 -0.071 0.000 1.109 244 M CB -0.635 31.940 32.600 -0.042 0.000 1.342 244 M HN 0.192 nan 8.290 nan 0.000 0.405 245 I N 0.038 120.546 120.570 -0.103 0.000 2.226 245 I HA -0.309 3.861 4.170 0.000 0.000 0.245 245 I C 2.419 178.400 176.117 -0.227 0.000 1.100 245 I CA 1.409 62.643 61.300 -0.110 0.000 1.374 245 I CB -0.404 37.553 38.000 -0.071 0.000 1.057 245 I HN 0.271 nan 8.210 nan 0.000 0.413 246 K N 0.591 120.756 120.400 -0.392 0.000 2.025 246 K HA -0.132 4.188 4.320 0.000 0.000 0.207 246 K C 1.378 177.843 176.600 -0.225 0.000 1.049 246 K CA 1.815 57.786 56.287 -0.526 0.000 0.933 246 K CB -0.232 31.951 32.500 -0.529 0.000 0.714 246 K HN 0.386 nan 8.250 nan 0.000 0.438 247 N N -0.152 118.458 118.700 -0.150 0.000 2.220 247 N HA 0.015 4.755 4.740 0.000 0.000 0.195 247 N C 0.217 175.698 175.510 -0.048 0.000 1.123 247 N CA 0.084 53.084 53.050 -0.084 0.000 0.874 247 N CB 0.840 39.280 38.487 -0.078 0.000 0.995 247 N HN 0.136 nan 8.380 nan 0.000 0.498 248 E N 0.488 120.663 120.200 -0.042 0.000 2.603 248 E HA 0.187 4.537 4.350 0.000 0.000 0.211 248 E C -0.409 176.192 176.600 0.002 0.000 0.995 248 E CA -0.188 56.203 56.400 -0.016 0.000 0.990 248 E CB 0.622 30.316 29.700 -0.010 0.000 1.036 248 E HN 0.110 nan 8.360 nan 0.000 0.475 249 R N 1.833 122.335 120.500 0.003 0.000 3.333 249 R HA -0.157 4.183 4.340 0.000 0.000 0.256 249 R C -0.426 175.891 176.300 0.030 0.000 1.010 249 R CA 0.059 56.172 56.100 0.022 0.000 0.680 249 R CB -1.192 29.123 30.300 0.026 0.000 1.102 249 R HN 0.146 nan 8.270 nan 0.000 0.440 250 I N 1.473 122.056 120.570 0.022 0.000 2.598 250 I HA -0.041 4.129 4.170 0.000 0.000 0.284 250 I C 2.063 178.188 176.117 0.012 0.000 1.140 250 I CA 1.040 62.355 61.300 0.026 0.000 1.420 250 I CB 0.941 38.954 38.000 0.021 0.000 1.387 250 I HN 0.361 nan 8.210 nan 0.000 0.553 251 T N 2.500 117.061 114.554 0.012 0.000 3.018 251 T HA 0.129 4.479 4.350 0.000 0.000 0.246 251 T C 0.526 175.114 174.700 -0.188 0.000 1.026 251 T CA 0.281 62.372 62.100 -0.014 0.000 1.081 251 T CB 0.087 69.016 68.868 0.102 0.000 0.970 251 T HN 0.537 nan 8.240 nan 0.000 0.475 252 H N -0.094 118.741 119.070 -0.392 0.000 2.637 252 H HA 0.809 5.365 4.556 0.000 0.000 0.363 252 H C -1.218 173.739 175.328 -0.618 0.000 1.131 252 H CA -1.111 54.479 56.048 -0.764 0.000 1.183 252 H CB 2.082 30.916 29.762 -1.547 0.000 1.637 252 H HN 0.306 nan 8.280 nan 0.000 0.531 253 I N 0.919 121.256 120.570 -0.388 0.000 2.722 253 I HA 0.357 4.527 4.170 0.000 0.000 0.292 253 I C -1.091 175.113 176.117 0.145 0.000 1.267 253 I CA -0.289 61.005 61.300 -0.011 0.000 1.036 253 I CB 1.601 39.635 38.000 0.056 0.000 1.281 253 I HN 0.489 nan 8.210 nan 0.000 0.423 254 S N 7.256 123.185 115.700 0.382 0.000 2.437 254 S HA 0.755 5.225 4.470 0.000 0.000 0.305 254 S C -0.631 174.085 174.600 0.193 0.000 1.109 254 S CA -0.487 57.910 58.200 0.329 0.000 1.099 254 S CB 1.064 64.511 63.200 0.411 0.000 1.004 254 S HN 0.382 nan 8.310 nan 0.000 0.475 255 L N 2.207 123.506 121.223 0.126 0.000 2.403 255 L HA 0.689 5.029 4.340 0.000 0.000 0.253 255 L C -0.477 176.395 176.870 0.004 0.000 1.045 255 L CA -1.291 53.584 54.840 0.059 0.000 0.845 255 L CB 1.774 43.869 42.059 0.060 0.000 1.447 255 L HN 0.458 nan 8.230 nan 0.000 0.411 256 V N -2.359 117.510 119.914 -0.074 0.000 2.834 256 V HA 0.467 4.587 4.120 0.000 0.000 0.313 256 V C -2.217 173.792 176.094 -0.140 0.000 1.060 256 V CA -1.479 60.759 62.300 -0.103 0.000 0.989 256 V CB 1.174 32.914 31.823 -0.139 0.000 1.041 256 V HN 0.561 nan 8.190 nan 0.000 0.459 257 P HA -0.222 nan 4.420 nan 0.000 0.215 257 P C 1.785 178.945 177.300 -0.232 0.000 1.157 257 P CA 2.072 65.096 63.100 -0.126 0.000 0.874 257 P CB 0.060 31.703 31.700 -0.094 0.000 0.790 258 Q N -0.163 119.423 119.800 -0.356 0.000 2.112 258 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 258 Q C 1.884 177.289 176.000 -0.992 0.000 0.987 258 Q CA 2.931 58.335 55.803 -0.664 0.000 0.858 258 Q CB -0.773 27.540 28.738 -0.708 0.000 0.905 258 Q HN 0.316 nan 8.270 nan 0.000 0.420 259 T N -0.975 113.127 114.554 -0.753 0.000 2.904 259 T HA -0.115 4.235 4.350 0.000 0.000 0.267 259 T C 1.828 176.462 174.700 -0.109 0.000 1.059 259 T CA 0.858 62.591 62.100 -0.612 0.000 1.137 259 T CB -0.325 68.011 68.868 -0.887 0.000 0.879 259 T HN 0.300 nan 8.240 nan 0.000 0.467 260 L N 2.505 123.675 121.223 -0.087 0.000 2.012 260 L HA -0.024 4.316 4.340 0.000 0.000 0.210 260 L C 2.287 179.215 176.870 0.096 0.000 1.073 260 L CA 2.180 57.050 54.840 0.049 0.000 0.748 260 L CB -1.352 40.722 42.059 0.026 0.000 0.891 260 L HN 0.277 nan 8.230 nan 0.000 0.431 261 N N -0.855 117.852 118.700 0.012 0.000 2.061 261 N HA -0.271 4.469 4.740 0.000 0.000 0.193 261 N C 1.670 177.335 175.510 0.258 0.000 1.030 261 N CA 2.088 55.187 53.050 0.082 0.000 0.856 261 N CB -0.441 38.025 38.487 -0.034 0.000 1.023 261 N HN 0.484 nan 8.380 nan 0.000 0.424 262 W N 0.912 122.291 121.300 0.130 0.000 2.342 262 W HA 0.001 4.661 4.660 -0.000 0.000 0.297 262 W C 2.184 178.825 176.519 0.203 0.000 1.213 262 W CA 0.283 57.736 57.345 0.179 0.000 1.251 262 W CB -1.130 28.477 29.460 0.244 0.000 1.136 262 W HN 0.166 nan 8.180 nan 0.000 0.526 263 L N -0.559 120.937 121.223 0.456 0.000 2.056 263 L HA -0.241 4.099 4.340 0.000 0.000 0.207 263 L C 2.523 179.516 176.870 0.206 0.000 1.078 263 L CA 1.226 56.245 54.840 0.298 0.000 0.749 263 L CB -0.737 41.491 42.059 0.282 0.000 0.901 263 L HN -0.098 nan 8.230 nan 0.000 0.433 264 M N -1.015 118.723 119.600 0.229 0.000 2.149 264 M HA -0.276 4.204 4.480 0.000 0.000 0.261 264 M C 2.197 178.634 176.300 0.229 0.000 1.064 264 M CA 1.781 57.226 55.300 0.242 0.000 1.102 264 M CB -0.409 32.365 32.600 0.291 0.000 1.369 264 M HN 0.311 nan 8.290 nan 0.000 0.408 265 Q N -0.370 119.568 119.800 0.230 0.000 2.297 265 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 265 Q C 1.975 178.017 176.000 0.071 0.000 0.962 265 Q CA 0.752 56.664 55.803 0.181 0.000 0.879 265 Q CB 0.064 28.928 28.738 0.211 0.000 0.947 265 Q HN 0.515 nan 8.270 nan 0.000 0.462 266 Q N -1.119 118.715 119.800 0.057 0.000 2.378 266 Q HA 0.008 4.348 4.340 0.000 0.000 0.205 266 Q C 1.013 176.956 176.000 -0.094 0.000 0.954 266 Q CA 1.229 57.025 55.803 -0.012 0.000 0.901 266 Q CB 1.010 29.749 28.738 0.001 0.000 0.981 266 Q HN 0.516 nan 8.270 nan 0.000 0.483 267 G N 0.591 109.290 108.800 -0.168 0.000 2.407 267 G HA2 -0.150 3.810 3.960 0.000 0.000 0.210 267 G HA3 -0.150 3.810 3.960 0.000 0.000 0.210 267 G C -0.501 174.260 174.900 -0.232 0.000 1.015 267 G CA -0.455 44.437 45.100 -0.347 0.000 0.807 267 G HN 0.199 nan 8.290 nan 0.000 0.539 268 L N 1.730 122.921 121.223 -0.053 0.000 2.415 268 L HA 0.509 4.849 4.340 0.000 0.000 0.269 268 L C 0.842 177.763 176.870 0.085 0.000 1.244 268 L CA 0.103 55.007 54.840 0.107 0.000 1.113 268 L CB -0.979 41.171 42.059 0.152 0.000 1.352 268 L HN 0.364 nan 8.230 nan 0.000 0.433 269 H N 2.634 121.546 119.070 -0.264 0.000 2.674 269 H HA 0.256 4.812 4.556 0.000 0.000 0.274 269 H C -0.399 174.768 175.328 -0.267 0.000 1.121 269 H CA -0.097 55.575 56.048 -0.627 0.000 1.132 269 H CB 0.770 30.095 29.762 -0.729 0.000 1.606 269 H HN 0.653 nan 8.280 nan 0.000 0.558 270 E N -0.178 119.952 120.200 -0.117 0.000 2.407 270 E HA 0.166 4.516 4.350 0.000 0.000 0.279 270 E C -2.677 173.782 176.600 -0.235 0.000 1.012 270 E CA -2.020 54.245 56.400 -0.224 0.000 0.800 270 E CB 2.008 31.453 29.700 -0.426 0.000 1.276 270 E HN -0.205 nan 8.360 nan 0.000 0.452 271 P HA -0.104 nan 4.420 nan 0.000 0.229 271 P C -0.074 177.265 177.300 0.065 0.000 1.160 271 P CA 0.924 64.011 63.100 -0.020 0.000 0.777 271 P CB -0.152 31.537 31.700 -0.019 0.000 0.814 272 Y N -0.595 119.705 120.300 -0.001 0.000 2.836 272 Y HA -0.333 4.217 4.550 0.000 0.000 0.470 272 Y C 1.815 177.709 175.900 -0.010 0.000 1.156 272 Y CA 1.936 60.032 58.100 -0.006 0.000 2.676 272 Y CB -2.290 36.164 38.460 -0.009 0.000 1.184 272 Y HN 0.001 nan 8.280 nan 0.000 0.622 273 N N 1.015 119.826 118.700 0.184 0.000 2.280 273 N HA 0.194 4.934 4.740 0.000 0.000 0.192 273 N C -0.394 175.134 175.510 0.030 0.000 1.109 273 N CA 0.194 53.291 53.050 0.079 0.000 0.855 273 N CB 0.070 38.596 38.487 0.065 0.000 0.974 273 N HN 0.249 nan 8.380 nan 0.000 0.482 274 L N 1.326 122.569 121.223 0.034 0.000 2.499 274 L HA -0.040 4.300 4.340 0.000 0.000 0.273 274 L C 1.572 178.389 176.870 -0.088 0.000 1.195 274 L CA 0.391 55.207 54.840 -0.040 0.000 0.882 274 L CB 0.631 42.683 42.059 -0.012 0.000 1.133 274 L HN 0.002 nan 8.230 nan 0.000 0.483 275 Q N 1.860 121.535 119.800 -0.208 0.000 2.462 275 Q HA 0.182 4.522 4.340 0.000 0.000 0.224 275 Q C -0.344 175.464 176.000 -0.319 0.000 0.911 275 Q CA 0.567 56.226 55.803 -0.241 0.000 0.925 275 Q CB 0.766 29.339 28.738 -0.275 0.000 1.063 275 Q HN 0.390 nan 8.270 nan 0.000 0.572 276 K N 0.800 120.856 120.400 -0.574 0.000 2.507 276 K HA 0.441 4.761 4.320 0.000 0.000 0.251 276 K C -1.282 175.104 176.600 -0.358 0.000 0.943 276 K CA -0.249 55.721 56.287 -0.528 0.000 0.794 276 K CB 2.272 34.213 32.500 -0.931 0.000 1.188 276 K HN 0.022 nan 8.250 nan 0.000 0.428 277 I N 3.440 123.966 120.570 -0.073 0.000 2.354 277 I HA 0.194 4.364 4.170 0.000 0.000 0.286 277 I C -0.508 175.660 176.117 0.086 0.000 1.007 277 I CA -1.059 60.241 61.300 -0.000 0.000 1.167 277 I CB 1.240 39.275 38.000 0.058 0.000 1.320 277 I HN 0.238 nan 8.210 nan 0.000 0.458 278 L N 8.589 129.851 121.223 0.065 0.000 2.255 278 L HA 0.508 4.848 4.340 0.000 0.000 0.289 278 L C -0.714 176.238 176.870 0.137 0.000 1.046 278 L CA 0.052 54.974 54.840 0.137 0.000 0.816 278 L CB 0.407 42.596 42.059 0.216 0.000 1.197 278 L HN 0.431 nan 8.230 nan 0.000 0.427 279 L N 4.681 125.979 121.223 0.124 0.000 2.344 279 L HA 0.969 5.309 4.340 0.000 0.000 0.272 279 L C 0.434 177.345 176.870 0.068 0.000 1.035 279 L CA -0.607 54.281 54.840 0.079 0.000 0.807 279 L CB 1.775 43.868 42.059 0.057 0.000 1.237 279 L HN 0.755 nan 8.230 nan 0.000 0.442 280 G N -0.942 107.880 108.800 0.036 0.000 2.519 280 G HA2 0.471 4.431 3.960 0.000 0.000 0.292 280 G HA3 0.471 4.431 3.960 0.000 0.000 0.292 280 G C -0.017 174.882 174.900 -0.001 0.000 1.507 280 G CA 0.261 45.373 45.100 0.021 0.000 0.806 280 G HN 0.883 nan 8.290 nan 0.000 0.523 281 G N -1.081 107.719 108.800 -0.000 0.000 2.279 281 G HA2 0.358 4.318 3.960 0.000 0.000 0.223 281 G HA3 0.358 4.318 3.960 0.000 0.000 0.223 281 G C 0.631 175.538 174.900 0.011 0.000 1.015 281 G CA 1.310 46.404 45.100 -0.010 0.000 0.621 281 G HN 2.448 nan 8.290 nan 0.000 0.506 282 A N -0.545 122.279 122.820 0.006 0.000 2.564 282 A HA 0.814 5.134 4.320 0.000 0.000 0.288 282 A C -0.110 177.473 177.584 -0.002 0.000 1.164 282 A CA 0.322 52.358 52.037 -0.002 0.000 0.712 282 A CB 1.019 19.996 19.000 -0.037 0.000 1.303 282 A HN 0.686 nan 8.150 nan 0.000 0.418 283 K N -0.054 120.341 120.400 -0.009 0.000 2.448 283 K HA 0.315 4.635 4.320 0.000 0.000 0.278 283 K C -1.230 175.355 176.600 -0.026 0.000 1.009 283 K CA -0.039 56.239 56.287 -0.015 0.000 0.995 283 K CB 0.217 32.709 32.500 -0.014 0.000 0.917 283 K HN 0.501 nan 8.250 nan 0.000 0.481 284 L N 4.248 125.457 121.223 -0.024 0.000 2.305 284 L HA 0.292 4.632 4.340 0.000 0.000 0.284 284 L C -0.544 176.310 176.870 -0.026 0.000 1.013 284 L CA 0.042 54.867 54.840 -0.025 0.000 0.819 284 L CB 1.372 43.420 42.059 -0.018 0.000 1.227 284 L HN 0.754 nan 8.230 nan 0.000 0.417 285 S N 3.488 119.174 115.700 -0.025 0.000 2.632 285 S HA 0.602 5.072 4.470 0.000 0.000 0.267 285 S C 1.212 175.798 174.600 -0.023 0.000 1.276 285 S CA -0.122 58.065 58.200 -0.022 0.000 0.998 285 S CB 1.389 64.579 63.200 -0.017 0.000 0.953 285 S HN 0.870 nan 8.310 nan 0.000 0.547 286 A N 1.572 124.377 122.820 -0.025 0.000 1.969 286 A HA 0.031 4.351 4.320 0.000 0.000 0.218 286 A C 2.177 179.748 177.584 -0.022 0.000 1.169 286 A CA 1.771 53.792 52.037 -0.027 0.000 0.635 286 A CB -1.752 17.228 19.000 -0.033 0.000 0.810 286 A HN 0.882 nan 8.150 nan 0.000 0.445 287 T N -0.283 114.258 114.554 -0.021 0.000 2.708 287 T HA -0.192 4.158 4.350 0.000 0.000 0.266 287 T C 1.951 176.635 174.700 -0.028 0.000 1.037 287 T CA 1.741 63.827 62.100 -0.023 0.000 1.146 287 T CB -0.280 68.579 68.868 -0.015 0.000 0.865 287 T HN 0.497 nan 8.240 nan 0.000 0.435 288 M N 0.226 119.814 119.600 -0.019 0.000 2.175 288 M HA 0.005 4.485 4.480 0.000 0.000 0.264 288 M C 2.020 178.307 176.300 -0.021 0.000 1.063 288 M CA 1.437 56.728 55.300 -0.014 0.000 1.119 288 M CB -0.270 32.324 32.600 -0.010 0.000 1.377 288 M HN 0.208 nan 8.290 nan 0.000 0.415 289 I N 0.204 120.761 120.570 -0.021 0.000 2.127 289 I HA -0.302 3.868 4.170 0.000 0.000 0.241 289 I C 2.134 178.231 176.117 -0.033 0.000 1.075 289 I CA 1.366 62.654 61.300 -0.020 0.000 1.334 289 I CB -0.350 37.643 38.000 -0.011 0.000 1.040 289 I HN 0.253 nan 8.210 nan 0.000 0.405 290 E N 0.363 120.543 120.200 -0.035 0.000 2.077 290 E HA -0.160 4.190 4.350 0.000 0.000 0.193 290 E C 2.196 178.713 176.600 -0.139 0.000 0.989 290 E CA 1.575 57.941 56.400 -0.058 0.000 0.800 290 E CB -0.417 29.261 29.700 -0.036 0.000 0.746 290 E HN 0.370 nan 8.360 nan 0.000 0.452 291 T N 0.234 114.696 114.554 -0.153 0.000 2.708 291 T HA -0.179 4.171 4.350 0.000 0.000 0.266 291 T C 1.862 176.378 174.700 -0.307 0.000 1.037 291 T CA 1.548 63.480 62.100 -0.281 0.000 1.146 291 T CB -0.402 68.369 68.868 -0.162 0.000 0.865 291 T HN 0.292 nan 8.240 nan 0.000 0.435 292 A N 1.138 123.901 122.820 -0.096 0.000 1.898 292 A HA 0.047 4.367 4.320 0.000 0.000 0.216 292 A C 2.303 179.868 177.584 -0.033 0.000 1.181 292 A CA 1.119 53.161 52.037 0.008 0.000 0.620 292 A CB -0.796 18.225 19.000 0.034 0.000 0.819 292 A HN 0.484 nan 8.150 nan 0.000 0.442 293 L N -1.145 120.027 121.223 -0.086 0.000 2.093 293 L HA -0.206 4.134 4.340 0.000 0.000 0.208 293 L C 2.796 179.588 176.870 -0.130 0.000 1.085 293 L CA 1.568 56.346 54.840 -0.103 0.000 0.755 293 L CB -0.482 41.502 42.059 -0.125 0.000 0.904 293 L HN 0.422 nan 8.230 nan 0.000 0.435 294 Q N -0.199 119.477 119.800 -0.206 0.000 2.119 294 Q HA -0.188 4.152 4.340 0.000 0.000 0.201 294 Q C 1.592 177.486 176.000 -0.176 0.000 0.972 294 Q CA 1.689 57.345 55.803 -0.245 0.000 0.847 294 Q CB -0.181 28.339 28.738 -0.362 0.000 0.903 294 Q HN 0.462 nan 8.270 nan 0.000 0.433 295 Y N 0.968 121.214 120.300 -0.089 0.000 2.553 295 Y HA 0.122 4.672 4.550 0.000 0.000 0.303 295 Y C 0.119 175.982 175.900 -0.062 0.000 1.194 295 Y CA 0.194 58.246 58.100 -0.079 0.000 1.305 295 Y CB -0.419 37.996 38.460 -0.074 0.000 1.045 295 Y HN 0.191 nan 8.280 nan 0.000 0.514 296 N N -0.290 118.441 118.700 0.052 0.000 2.754 296 N HA -0.212 4.528 4.740 0.000 0.000 0.248 296 N C -0.927 174.591 175.510 0.013 0.000 1.093 296 N CA 0.547 53.599 53.050 0.005 0.000 0.699 296 N CB -1.775 36.705 38.487 -0.012 0.000 1.016 296 N HN 0.351 nan 8.380 nan 0.000 0.552 297 L N 1.144 122.389 121.223 0.036 0.000 2.276 297 L HA 0.333 4.673 4.340 0.000 0.000 0.286 297 L C -1.507 175.369 176.870 0.011 0.000 1.061 297 L CA -1.545 53.320 54.840 0.042 0.000 0.807 297 L CB 0.837 42.948 42.059 0.086 0.000 1.177 297 L HN -0.181 nan 8.230 nan 0.000 0.429 298 P HA 0.154 nan 4.420 nan 0.000 0.231 298 P C -0.438 176.919 177.300 0.096 0.000 1.811 298 P CA -0.220 62.902 63.100 0.037 0.000 1.051 298 P CB -0.495 31.254 31.700 0.083 0.000 1.951 299 I N -0.564 120.003 120.570 -0.006 0.000 2.395 299 I HA 0.435 4.605 4.170 0.000 0.000 0.289 299 I C -0.624 175.447 176.117 -0.078 0.000 1.023 299 I CA -0.830 60.492 61.300 0.037 0.000 1.350 299 I CB 0.339 38.348 38.000 0.015 0.000 1.409 299 I HN 0.002 nan 8.210 nan 0.000 0.507 300 Y N 4.173 124.471 120.300 -0.002 0.000 2.350 300 Y HA 0.431 4.981 4.550 0.000 0.000 0.338 300 Y C 0.109 176.022 175.900 0.022 0.000 0.961 300 Y CA -0.691 57.416 58.100 0.011 0.000 1.100 300 Y CB 1.640 40.108 38.460 0.013 0.000 1.179 300 Y HN 0.640 nan 8.280 nan 0.000 0.454 301 N N 1.353 120.129 118.700 0.126 0.000 2.495 301 N HA 0.613 5.353 4.740 0.000 0.000 0.280 301 N C -1.115 174.462 175.510 0.111 0.000 1.168 301 N CA -0.300 52.808 53.050 0.096 0.000 0.978 301 N CB 1.275 39.791 38.487 0.048 0.000 1.191 301 N HN 0.653 nan 8.380 nan 0.000 0.497 302 S N 0.124 115.876 115.700 0.087 0.000 2.570 302 S HA 0.630 5.100 4.470 0.000 0.000 0.270 302 S C -1.481 173.162 174.600 0.073 0.000 1.149 302 S CA -0.896 57.346 58.200 0.069 0.000 0.837 302 S CB 1.023 64.263 63.200 0.067 0.000 1.124 302 S HN 0.380 nan 8.310 nan 0.000 0.465 303 F N 0.664 120.506 119.950 -0.181 0.000 2.540 303 F HA 0.851 5.378 4.527 0.000 0.000 0.317 303 F C 0.132 175.702 175.800 -0.385 0.000 1.104 303 F CA 0.461 58.302 58.000 -0.265 0.000 0.913 303 F CB 1.778 40.580 39.000 -0.331 0.000 1.170 303 F HN 1.199 nan 8.300 nan 0.000 0.450 304 G N 5.548 113.725 108.800 -1.038 0.000 2.559 304 G HA2 0.631 4.591 3.960 0.000 0.000 0.291 304 G HA3 0.631 4.591 3.960 0.000 0.000 0.291 304 G C -1.869 172.718 174.900 -0.521 0.000 1.424 304 G CA -0.930 43.828 45.100 -0.572 0.000 0.786 304 G HN 0.803 nan 8.290 nan 0.000 0.485 305 M N -1.155 118.366 119.600 -0.131 0.000 2.644 305 M HA 0.468 4.948 4.480 0.000 0.000 0.273 305 M C 0.633 176.924 176.300 -0.016 0.000 1.253 305 M CA -0.760 54.497 55.300 -0.072 0.000 0.852 305 M CB 1.088 33.711 32.600 0.038 0.000 1.708 305 M HN 0.394 nan 8.290 nan 0.000 0.471 306 T N -0.019 114.525 114.554 -0.016 0.000 2.685 306 T HA -0.161 4.189 4.350 0.000 0.000 0.268 306 T C 1.195 175.855 174.700 -0.066 0.000 1.034 306 T CA 2.603 64.697 62.100 -0.011 0.000 1.149 306 T CB -0.394 68.486 68.868 0.020 0.000 0.860 306 T HN 0.791 nan 8.240 nan 0.000 0.449 307 E N 0.764 120.893 120.200 -0.118 0.000 2.409 307 E HA -0.037 4.314 4.350 0.000 0.000 0.198 307 E C 2.059 178.467 176.600 -0.319 0.000 1.024 307 E CA 1.189 57.388 56.400 -0.336 0.000 0.861 307 E CB -0.127 29.187 29.700 -0.645 0.000 0.788 307 E HN 0.717 nan 8.360 nan 0.000 0.521 308 T N -4.205 110.269 114.554 -0.134 0.000 3.132 308 T HA 0.156 4.506 4.350 0.000 0.000 0.274 308 T C 0.738 175.428 174.700 -0.017 0.000 1.011 308 T CA -0.161 61.897 62.100 -0.070 0.000 0.899 308 T CB -0.572 68.344 68.868 0.081 0.000 1.089 308 T HN 0.167 nan 8.240 nan 0.000 0.543 309 C N 2.391 121.665 119.300 -0.043 0.000 4.365 309 C HA -0.001 4.459 4.460 0.000 0.000 0.299 309 C C 1.223 176.253 174.990 0.067 0.000 1.409 309 C CA 0.733 59.752 59.018 0.002 0.000 2.007 309 C CB -3.230 24.467 27.740 -0.072 0.000 1.264 309 C HN 1.723 nan 8.230 nan 0.000 0.777 310 S N -2.496 113.236 115.700 0.053 0.000 4.171 310 S HA -0.005 4.465 4.470 0.000 0.000 0.638 310 S C -0.735 173.903 174.600 0.063 0.000 1.210 310 S CA 0.363 58.589 58.200 0.044 0.000 1.436 310 S CB -0.753 62.477 63.200 0.049 0.000 0.329 310 S HN 1.716 nan 8.310 nan 0.000 1.691 311 Q N 1.947 121.777 119.800 0.049 0.000 2.364 311 Q HA 0.642 4.982 4.340 0.000 0.000 0.267 311 Q C 0.566 176.651 176.000 0.142 0.000 0.999 311 Q CA 0.350 56.165 55.803 0.020 0.000 0.886 311 Q CB -0.307 28.441 28.738 0.016 0.000 1.243 311 Q HN 1.208 nan 8.270 nan 0.000 0.415 312 F N -0.798 119.196 119.950 0.073 0.000 2.767 312 F HA 0.467 4.994 4.527 0.000 0.000 0.323 312 F C -0.698 175.176 175.800 0.124 0.000 1.091 312 F CA -0.706 57.352 58.000 0.096 0.000 1.192 312 F CB 0.634 39.696 39.000 0.103 0.000 1.056 312 F HN 0.287 nan 8.300 nan 0.000 0.571 313 L N 1.815 122.898 121.223 -0.233 0.000 2.362 313 L HA 0.699 5.039 4.340 0.000 0.000 0.275 313 L C -0.764 176.101 176.870 -0.009 0.000 0.998 313 L CA -0.603 54.184 54.840 -0.088 0.000 0.820 313 L CB 2.254 44.219 42.059 -0.156 0.000 1.270 313 L HN -0.018 nan 8.230 nan 0.000 0.415 314 T N 1.630 116.209 114.554 0.041 0.000 2.921 314 T HA 0.685 5.035 4.350 0.000 0.000 0.297 314 T C -0.673 174.083 174.700 0.092 0.000 1.013 314 T CA -0.592 61.563 62.100 0.091 0.000 0.990 314 T CB 1.970 70.913 68.868 0.126 0.000 1.023 314 T HN 0.609 nan 8.240 nan 0.000 0.447 315 A N 2.739 125.626 122.820 0.112 0.000 2.287 315 A HA 0.743 5.063 4.320 0.000 0.000 0.317 315 A C 0.654 178.252 177.584 0.023 0.000 1.220 315 A CA -0.811 51.270 52.037 0.073 0.000 0.835 315 A CB 0.327 19.364 19.000 0.061 0.000 1.180 315 A HN 0.880 nan 8.150 nan 0.000 0.500 316 T N 0.896 115.419 114.554 -0.052 0.000 2.813 316 T HA 0.350 4.700 4.350 0.000 0.000 0.297 316 T C -1.737 172.737 174.700 -0.377 0.000 1.036 316 T CA -1.143 60.742 62.100 -0.358 0.000 1.044 316 T CB 0.436 69.214 68.868 -0.149 0.000 0.993 316 T HN 0.268 nan 8.240 nan 0.000 0.535 317 P HA -0.198 nan 4.420 nan 0.000 0.217 317 P C 1.458 178.687 177.300 -0.117 0.000 1.151 317 P CA 1.736 64.661 63.100 -0.291 0.000 0.849 317 P CB -0.034 31.494 31.700 -0.286 0.000 0.787 318 E N -1.413 118.736 120.200 -0.085 0.000 2.170 318 E HA -0.068 4.282 4.350 0.000 0.000 0.191 318 E C 1.915 178.555 176.600 0.067 0.000 0.981 318 E CA 0.708 57.116 56.400 0.013 0.000 0.830 318 E CB -0.884 28.824 29.700 0.013 0.000 0.775 318 E HN 0.162 nan 8.360 nan 0.000 0.470 319 M N 0.842 120.482 119.600 0.066 0.000 2.117 319 M HA -0.091 4.389 4.480 0.000 0.000 0.262 319 M C 2.330 178.686 176.300 0.092 0.000 1.065 319 M CA 1.414 56.823 55.300 0.180 0.000 1.114 319 M CB -0.209 32.520 32.600 0.215 0.000 1.361 319 M HN 0.163 nan 8.290 nan 0.000 0.408 320 L N -1.272 119.969 121.223 0.031 0.000 2.141 320 L HA -0.223 4.117 4.340 0.000 0.000 0.209 320 L C 2.554 179.430 176.870 0.011 0.000 1.094 320 L CA 1.091 55.932 54.840 0.002 0.000 0.763 320 L CB -0.803 41.242 42.059 -0.024 0.000 0.908 320 L HN 0.341 nan 8.230 nan 0.000 0.437 321 H N 0.145 119.178 119.070 -0.061 0.000 2.353 321 H HA -0.113 4.443 4.556 0.000 0.000 0.300 321 H C 2.073 177.361 175.328 -0.067 0.000 1.090 321 H CA 1.543 57.554 56.048 -0.063 0.000 1.327 321 H CB 0.137 29.863 29.762 -0.059 0.000 1.383 321 H HN 0.265 nan 8.280 nan 0.000 0.508 322 A N 0.871 123.586 122.820 -0.174 0.000 1.840 322 A HA 0.019 4.339 4.320 0.000 0.000 0.214 322 A C 0.941 178.363 177.584 -0.269 0.000 1.198 322 A CA 1.018 52.905 52.037 -0.251 0.000 0.608 322 A CB 0.111 19.017 19.000 -0.158 0.000 0.839 322 A HN 0.301 nan 8.150 nan 0.000 0.443 323 R N -0.434 119.916 120.500 -0.251 0.000 2.335 323 R HA 0.306 4.646 4.340 0.000 0.000 0.302 323 R C -2.638 173.581 176.300 -0.135 0.000 1.147 323 R CA -1.943 54.011 56.100 -0.243 0.000 1.111 323 R CB 0.353 30.422 30.300 -0.384 0.000 1.122 323 R HN 0.207 nan 8.270 nan 0.000 0.557 324 P HA -0.166 nan 4.420 nan 0.000 0.221 324 P C 0.603 177.863 177.300 -0.066 0.000 1.145 324 P CA 1.266 64.321 63.100 -0.075 0.000 0.795 324 P CB 0.290 31.947 31.700 -0.072 0.000 0.775 325 D N -3.003 117.348 120.400 -0.083 0.000 2.360 325 D HA 0.006 4.646 4.640 0.000 0.000 0.210 325 D C 0.584 176.817 176.300 -0.112 0.000 1.047 325 D CA 0.319 54.262 54.000 -0.094 0.000 0.854 325 D CB -0.993 39.749 40.800 -0.096 0.000 0.936 325 D HN -0.006 nan 8.370 nan 0.000 0.514 326 T N 0.327 114.836 114.554 -0.075 0.000 2.913 326 T HA 0.240 4.590 4.350 0.000 0.000 0.297 326 T C 1.348 176.034 174.700 -0.023 0.000 1.029 326 T CA -0.174 61.906 62.100 -0.032 0.000 1.104 326 T CB 1.415 70.347 68.868 0.107 0.000 0.964 326 T HN 0.006 nan 8.240 nan 0.000 0.532 327 V N 1.263 121.151 119.914 -0.043 0.000 3.660 327 V HA 0.641 4.761 4.120 0.000 0.000 0.276 327 V C 1.097 177.198 176.094 0.010 0.000 1.317 327 V CA 0.632 62.921 62.300 -0.018 0.000 1.097 327 V CB -1.045 30.748 31.823 -0.050 0.000 0.863 327 V HN 1.291 nan 8.190 nan 0.000 0.438 328 G N 0.344 109.160 108.800 0.026 0.000 2.337 328 G HA2 -0.011 3.949 3.960 0.000 0.000 0.197 328 G HA3 -0.011 3.949 3.960 0.000 0.000 0.197 328 G C -0.900 173.971 174.900 -0.049 0.000 1.238 328 G CA -0.207 44.902 45.100 0.016 0.000 1.119 328 G HN 0.353 nan 8.290 nan 0.000 0.514 329 M N 2.353 121.906 119.600 -0.078 0.000 2.478 329 M HA 0.659 5.139 4.480 0.000 0.000 0.327 329 M C -1.975 174.334 176.300 0.013 0.000 1.187 329 M CA -1.890 53.364 55.300 -0.076 0.000 1.022 329 M CB 2.113 34.635 32.600 -0.129 0.000 1.629 329 M HN 0.511 nan 8.290 nan 0.000 0.461 330 P HA 0.370 nan 4.420 nan 0.000 0.284 330 P C -1.346 176.005 177.300 0.084 0.000 1.292 330 P CA -0.643 62.529 63.100 0.121 0.000 0.800 330 P CB 0.633 32.444 31.700 0.185 0.000 1.188 331 S N -1.374 114.387 115.700 0.101 0.000 2.672 331 S HA 0.509 4.979 4.470 0.000 0.000 0.276 331 S C 1.514 176.147 174.600 0.054 0.000 1.207 331 S CA -0.049 58.191 58.200 0.066 0.000 1.002 331 S CB 0.509 63.748 63.200 0.066 0.000 0.998 331 S HN 0.536 nan 8.310 nan 0.000 0.542 332 A N 1.745 124.585 122.820 0.033 0.000 1.929 332 A HA -0.240 4.080 4.320 0.000 0.000 0.221 332 A C 1.585 179.187 177.584 0.030 0.000 1.211 332 A CA 2.370 54.422 52.037 0.026 0.000 0.657 332 A CB -1.374 17.635 19.000 0.015 0.000 0.827 332 A HN 0.940 nan 8.150 nan 0.000 0.462 333 N N -1.635 117.084 118.700 0.031 0.000 2.234 333 N HA 0.317 5.057 4.740 0.000 0.000 0.227 333 N C -1.034 174.490 175.510 0.025 0.000 1.151 333 N CA -0.286 52.779 53.050 0.025 0.000 0.865 333 N CB 1.211 39.709 38.487 0.019 0.000 1.066 333 N HN 0.212 nan 8.380 nan 0.000 0.515 334 V N 0.561 120.502 119.914 0.045 0.000 2.472 334 V HA 0.265 4.385 4.120 0.000 0.000 0.290 334 V C -0.379 175.757 176.094 0.070 0.000 1.037 334 V CA -0.611 61.719 62.300 0.050 0.000 0.908 334 V CB 1.669 33.549 31.823 0.094 0.000 0.985 334 V HN 0.056 nan 8.190 nan 0.000 0.454 335 D N 3.169 123.606 120.400 0.061 0.000 2.408 335 D HA 0.559 5.199 4.640 0.000 0.000 0.243 335 D C -1.082 175.342 176.300 0.206 0.000 1.075 335 D CA -0.075 54.000 54.000 0.124 0.000 0.832 335 D CB 1.936 42.807 40.800 0.117 0.000 1.162 335 D HN 0.264 nan 8.370 nan 0.000 0.515 336 V N 4.616 124.649 119.914 0.199 0.000 2.487 336 V HA 0.542 4.662 4.120 0.000 0.000 0.298 336 V C -0.235 175.940 176.094 0.135 0.000 1.028 336 V CA -0.641 61.778 62.300 0.199 0.000 0.860 336 V CB 1.766 33.724 31.823 0.226 0.000 0.991 336 V HN 0.624 nan 8.190 nan 0.000 0.427 337 K N 3.959 124.407 120.400 0.080 0.000 2.509 337 K HA 0.805 5.125 4.320 0.000 0.000 0.266 337 K C -1.712 174.866 176.600 -0.036 0.000 0.987 337 K CA -0.968 55.308 56.287 -0.018 0.000 0.868 337 K CB 2.294 34.717 32.500 -0.129 0.000 1.421 337 K HN 0.308 nan 8.250 nan 0.000 0.444 338 I N 1.450 121.995 120.570 -0.043 0.000 2.377 338 I HA 0.281 4.451 4.170 0.000 0.000 0.293 338 I C -0.473 175.610 176.117 -0.057 0.000 0.987 338 I CA -0.397 60.882 61.300 -0.035 0.000 1.185 338 I CB 1.689 39.680 38.000 -0.014 0.000 1.341 338 I HN 0.479 nan 8.210 nan 0.000 0.455 339 K N 5.970 126.337 120.400 -0.055 0.000 2.211 339 K HA 0.321 4.641 4.320 0.000 0.000 0.275 339 K C -0.416 176.165 176.600 -0.032 0.000 1.024 339 K CA -0.309 55.943 56.287 -0.057 0.000 0.887 339 K CB 0.421 32.884 32.500 -0.061 0.000 1.084 339 K HN 0.674 nan 8.250 nan 0.000 0.463 340 N N 3.353 122.036 118.700 -0.028 0.000 2.629 340 N HA -0.176 4.564 4.740 0.000 0.000 0.278 340 N C -2.459 173.045 175.510 -0.011 0.000 1.102 340 N CA -0.217 52.823 53.050 -0.018 0.000 0.759 340 N CB -0.523 37.954 38.487 -0.015 0.000 0.911 340 N HN 0.456 nan 8.380 nan 0.000 0.553 341 P HA 0.094 nan 4.420 nan 0.000 0.272 341 P C 0.002 177.302 177.300 0.001 0.000 1.240 341 P CA -0.165 62.940 63.100 0.008 0.000 0.791 341 P CB 0.739 32.446 31.700 0.011 0.000 0.978 342 N N 0.511 119.215 118.700 0.006 0.000 2.294 342 N HA 0.040 4.780 4.740 0.000 0.000 0.275 342 N C 1.390 176.889 175.510 -0.018 0.000 1.291 342 N CA -0.134 52.899 53.050 -0.028 0.000 0.933 342 N CB 0.090 38.530 38.487 -0.077 0.000 1.096 342 N HN 0.416 nan 8.380 nan 0.000 0.525 343 K N 0.067 120.446 120.400 -0.035 0.000 2.365 343 K HA 0.069 4.389 4.320 0.000 0.000 0.197 343 K C 0.763 177.355 176.600 -0.014 0.000 1.042 343 K CA 0.937 57.212 56.287 -0.020 0.000 0.987 343 K CB 0.040 32.526 32.500 -0.024 0.000 0.779 343 K HN 0.295 nan 8.250 nan 0.000 0.484 344 E N 0.902 121.075 120.200 -0.044 0.000 2.208 344 E HA -0.025 4.325 4.350 0.000 0.000 0.193 344 E C 1.067 177.735 176.600 0.113 0.000 0.988 344 E CA 1.114 57.499 56.400 -0.024 0.000 0.828 344 E CB 0.014 29.572 29.700 -0.236 0.000 0.763 344 E HN 0.587 nan 8.360 nan 0.000 0.478 345 G N 0.284 109.143 108.800 0.100 0.000 2.144 345 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 345 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 345 G C -0.336 174.649 174.900 0.141 0.000 0.988 345 G CA -0.187 44.972 45.100 0.098 0.000 0.659 345 G HN 0.407 nan 8.290 nan 0.000 0.522 346 H N 0.321 119.353 119.070 -0.063 0.000 2.646 346 H HA 0.530 5.086 4.556 0.000 0.000 0.325 346 H C 0.682 175.987 175.328 -0.040 0.000 1.075 346 H CA 0.257 56.269 56.048 -0.059 0.000 1.421 346 H CB 1.573 31.241 29.762 -0.156 0.000 1.461 346 H HN 0.665 nan 8.280 nan 0.000 0.525 347 G N 2.010 110.855 108.800 0.076 0.000 2.547 347 G HA2 0.051 4.012 3.960 0.000 0.000 0.291 347 G HA3 0.051 4.012 3.960 0.000 0.000 0.291 347 G C -1.039 173.870 174.900 0.015 0.000 1.471 347 G CA -0.983 44.136 45.100 0.032 0.000 0.798 347 G HN 0.642 nan 8.290 nan 0.000 0.504 348 E N 0.317 120.517 120.200 0.000 0.000 2.452 348 E HA 0.124 4.474 4.350 0.000 0.000 0.261 348 E C -0.757 175.833 176.600 -0.016 0.000 0.987 348 E CA -0.308 56.085 56.400 -0.010 0.000 0.926 348 E CB 1.880 31.566 29.700 -0.025 0.000 0.934 348 E HN 0.375 nan 8.360 nan 0.000 0.452 349 L N 4.310 125.529 121.223 -0.005 0.000 2.290 349 L HA 0.230 4.570 4.340 0.000 0.000 0.284 349 L C -0.556 176.321 176.870 0.012 0.000 1.078 349 L CA -0.070 54.786 54.840 0.026 0.000 0.815 349 L CB 0.775 42.877 42.059 0.071 0.000 1.162 349 L HN 0.533 nan 8.230 nan 0.000 0.435 350 M N 7.213 126.831 119.600 0.030 0.000 2.383 350 M HA 0.468 4.948 4.480 0.000 0.000 0.325 350 M C -0.767 175.657 176.300 0.207 0.000 1.092 350 M CA -0.361 54.979 55.300 0.067 0.000 0.961 350 M CB 1.725 34.322 32.600 -0.006 0.000 1.672 350 M HN 0.586 nan 8.290 nan 0.000 0.438 351 I N 2.196 122.908 120.570 0.236 0.000 2.647 351 I HA 0.524 4.694 4.170 0.000 0.000 0.295 351 I C -1.364 174.790 176.117 0.062 0.000 1.078 351 I CA -0.498 60.871 61.300 0.116 0.000 1.048 351 I CB 2.394 40.221 38.000 -0.287 0.000 1.239 351 I HN 0.734 nan 8.210 nan 0.000 0.421 352 K N 4.881 125.218 120.400 -0.104 0.000 2.482 352 K HA 0.781 5.101 4.320 0.000 0.000 0.251 352 K C -0.958 175.542 176.600 -0.167 0.000 0.936 352 K CA -0.544 55.570 56.287 -0.288 0.000 0.791 352 K CB 2.236 34.266 32.500 -0.784 0.000 1.213 352 K HN 0.901 nan 8.250 nan 0.000 0.428 353 G N 0.708 109.423 108.800 -0.140 0.000 2.338 353 G HA2 0.380 4.340 3.960 0.000 0.000 0.295 353 G HA3 0.380 4.340 3.960 0.000 0.000 0.295 353 G C -0.255 174.596 174.900 -0.082 0.000 1.461 353 G CA -0.171 44.876 45.100 -0.089 0.000 0.817 353 G HN 0.530 nan 8.290 nan 0.000 0.556 354 A N 0.133 122.924 122.820 -0.049 0.000 2.067 354 A HA 0.019 4.339 4.320 0.000 0.000 0.219 354 A C 2.054 179.614 177.584 -0.040 0.000 1.158 354 A CA 2.001 54.015 52.037 -0.038 0.000 0.661 354 A CB -0.482 18.521 19.000 0.005 0.000 0.801 354 A HN 0.974 nan 8.150 nan 0.000 0.452 355 N N 0.276 118.954 118.700 -0.036 0.000 2.457 355 N HA -0.030 4.710 4.740 0.000 0.000 0.180 355 N C 0.315 175.761 175.510 -0.106 0.000 1.050 355 N CA 0.805 53.829 53.050 -0.044 0.000 0.906 355 N CB -0.714 37.773 38.487 0.000 0.000 0.968 355 N HN 0.208 nan 8.380 nan 0.000 0.445 356 V N 2.843 122.681 119.914 -0.126 0.000 2.686 356 V HA 0.101 4.221 4.120 0.000 0.000 0.295 356 V C 1.151 177.129 176.094 -0.193 0.000 1.055 356 V CA -0.717 61.476 62.300 -0.179 0.000 1.050 356 V CB 0.681 32.426 31.823 -0.131 0.000 0.984 356 V HN 0.339 nan 8.190 nan 0.000 0.482 357 M N 3.096 122.534 119.600 -0.271 0.000 2.240 357 M HA 0.258 4.738 4.480 0.000 0.000 0.317 357 M C 0.750 176.961 176.300 -0.147 0.000 1.087 357 M CA 0.326 55.476 55.300 -0.250 0.000 1.176 357 M CB 0.035 32.423 32.600 -0.354 0.000 1.439 357 M HN 0.423 nan 8.290 nan 0.000 0.452 358 N N 0.779 119.388 118.700 -0.151 0.000 2.459 358 N HA 0.222 4.962 4.740 0.000 0.000 0.181 358 N C 0.443 175.916 175.510 -0.061 0.000 1.046 358 N CA 0.929 53.892 53.050 -0.146 0.000 0.904 358 N CB 0.178 38.584 38.487 -0.136 0.000 0.964 358 N HN 0.928 nan 8.380 nan 0.000 0.444 359 G N -0.839 107.954 108.800 -0.011 0.000 2.321 359 G HA2 0.026 3.986 3.960 0.000 0.000 0.339 359 G HA3 0.026 3.986 3.960 0.000 0.000 0.339 359 G C -1.557 173.265 174.900 -0.130 0.000 1.518 359 G CA -1.052 44.082 45.100 0.056 0.000 0.994 359 G HN -0.017 nan 8.290 nan 0.000 0.668 360 Y N -0.088 120.211 120.300 -0.002 0.000 2.457 360 Y HA 0.351 4.901 4.550 0.000 0.000 0.341 360 Y C 1.703 177.587 175.900 -0.028 0.000 1.240 360 Y CA -0.242 57.824 58.100 -0.057 0.000 1.437 360 Y CB 0.582 38.990 38.460 -0.087 0.000 1.328 360 Y HN 0.376 nan 8.280 nan 0.000 0.588 361 L N 1.213 122.519 121.223 0.138 0.000 2.298 361 L HA 0.087 4.427 4.340 0.000 0.000 0.209 361 L C -0.424 176.563 176.870 0.194 0.000 1.084 361 L CA 0.704 55.613 54.840 0.115 0.000 0.816 361 L CB -0.592 41.503 42.059 0.060 0.000 0.967 361 L HN 0.691 nan 8.230 nan 0.000 0.460 362 Y N -0.005 120.306 120.300 0.019 0.000 2.521 362 Y HA 0.437 4.987 4.550 0.000 0.000 0.332 362 Y C -2.572 173.295 175.900 -0.056 0.000 1.121 362 Y CA -2.318 55.794 58.100 0.020 0.000 1.037 362 Y CB 1.783 40.293 38.460 0.084 0.000 1.330 362 Y HN -0.205 nan 8.280 nan 0.000 0.452 363 P HA 0.020 nan 4.420 nan 0.000 0.271 363 P C 0.030 177.094 177.300 -0.393 0.000 1.233 363 P CA 0.180 62.689 63.100 -0.985 0.000 0.789 363 P CB 1.112 32.391 31.700 -0.701 0.000 0.951 364 T N -0.893 113.489 114.554 -0.286 0.000 3.122 364 T HA 0.048 4.398 4.350 0.000 0.000 0.250 364 T C 0.449 175.140 174.700 -0.015 0.000 1.067 364 T CA 0.119 62.178 62.100 -0.068 0.000 0.966 364 T CB -0.776 68.097 68.868 0.008 0.000 1.002 364 T HN 0.451 nan 8.240 nan 0.000 0.542 365 D N 0.553 120.946 120.400 -0.011 0.000 2.501 365 D HA 0.129 4.769 4.640 0.000 0.000 0.224 365 D C 0.127 176.541 176.300 0.190 0.000 1.202 365 D CA -0.343 53.707 54.000 0.083 0.000 0.829 365 D CB -0.528 40.319 40.800 0.078 0.000 1.023 365 D HN 0.370 nan 8.370 nan 0.000 0.499 366 L N 1.553 122.806 121.223 0.050 0.000 2.325 366 L HA 0.289 4.629 4.340 0.000 0.000 0.284 366 L C 1.443 178.360 176.870 0.079 0.000 1.089 366 L CA 0.048 54.864 54.840 -0.041 0.000 0.836 366 L CB 1.223 43.104 42.059 -0.296 0.000 1.184 366 L HN 0.037 nan 8.230 nan 0.000 0.444 367 T N -2.661 111.969 114.554 0.126 0.000 2.969 367 T HA 0.096 4.446 4.350 0.000 0.000 0.250 367 T C 1.297 176.070 174.700 0.121 0.000 1.021 367 T CA 0.435 62.609 62.100 0.123 0.000 1.003 367 T CB 0.424 69.362 68.868 0.116 0.000 1.040 367 T HN 0.557 nan 8.240 nan 0.000 0.492 368 G N 1.693 110.557 108.800 0.107 0.000 3.523 368 G HA2 0.211 4.171 3.960 0.000 0.000 0.270 368 G HA3 0.211 4.171 3.960 0.000 0.000 0.270 368 G C 1.298 176.222 174.900 0.040 0.000 1.134 368 G CA 0.581 45.732 45.100 0.085 0.000 0.825 368 G HN 0.547 nan 8.290 nan 0.000 0.534 369 T N -1.233 113.341 114.554 0.033 0.000 2.904 369 T HA 0.191 4.541 4.350 0.000 0.000 0.267 369 T C 0.385 174.877 174.700 -0.346 0.000 1.059 369 T CA 0.369 62.403 62.100 -0.109 0.000 1.137 369 T CB -0.256 68.594 68.868 -0.030 0.000 0.879 369 T HN -0.038 nan 8.240 nan 0.000 0.467 370 F N 1.102 121.133 119.950 0.135 0.000 2.532 370 F HA 0.631 5.158 4.527 0.000 0.000 0.321 370 F C -0.178 175.677 175.800 0.092 0.000 1.089 370 F CA -1.240 56.831 58.000 0.119 0.000 0.926 370 F CB 2.070 41.124 39.000 0.091 0.000 1.168 370 F HN 0.053 nan 8.300 nan 0.000 0.459 371 E N 2.342 122.726 120.200 0.307 0.000 2.255 371 E HA 0.264 4.614 4.350 0.000 0.000 0.256 371 E C -0.882 175.869 176.600 0.251 0.000 0.887 371 E CA -0.788 55.739 56.400 0.211 0.000 0.782 371 E CB 1.104 30.882 29.700 0.131 0.000 1.214 371 E HN 0.562 nan 8.360 nan 0.000 0.417 372 N N 2.375 121.190 118.700 0.192 0.000 2.721 372 N HA -0.263 4.477 4.740 0.000 0.000 0.249 372 N C 0.793 176.412 175.510 0.181 0.000 1.072 372 N CA 1.410 54.567 53.050 0.178 0.000 0.710 372 N CB -1.160 37.439 38.487 0.188 0.000 0.993 372 N HN 1.073 nan 8.380 nan 0.000 0.547 373 G N -1.994 106.878 108.800 0.120 0.000 2.225 373 G HA2 -0.383 3.577 3.960 0.000 0.000 0.254 373 G HA3 -0.383 3.577 3.960 0.000 0.000 0.254 373 G C -0.068 174.874 174.900 0.070 0.000 0.988 373 G CA 0.457 45.541 45.100 -0.027 0.000 0.625 373 G HN 0.468 nan 8.290 nan 0.000 0.527 374 Y N 0.175 120.595 120.300 0.199 0.000 2.359 374 Y HA 0.528 5.078 4.550 0.000 0.000 0.334 374 Y C 0.618 176.711 175.900 0.322 0.000 1.058 374 Y CA -0.809 57.415 58.100 0.207 0.000 1.244 374 Y CB 0.529 39.046 38.460 0.095 0.000 1.187 374 Y HN 0.187 nan 8.280 nan 0.000 0.510 375 F N 5.199 125.298 119.950 0.249 0.000 2.472 375 F HA 0.205 4.732 4.527 0.000 0.000 0.364 375 F C 0.184 175.974 175.800 -0.016 0.000 1.090 375 F CA -0.880 57.104 58.000 -0.026 0.000 1.188 375 F CB 0.280 39.213 39.000 -0.113 0.000 1.105 375 F HN 0.430 nan 8.300 nan 0.000 0.536 376 N N 4.409 122.666 118.700 -0.737 0.000 2.402 376 N HA -0.009 4.731 4.740 0.000 0.000 0.252 376 N C 1.162 176.007 175.510 -1.108 0.000 1.118 376 N CA 0.628 53.295 53.050 -0.638 0.000 0.945 376 N CB 1.079 39.358 38.487 -0.346 0.000 1.147 376 N HN 0.868 nan 8.380 nan 0.000 0.495 377 T N 0.596 114.727 114.554 -0.705 0.000 2.867 377 T HA 0.008 4.358 4.350 0.000 0.000 0.268 377 T C 1.293 175.904 174.700 -0.149 0.000 1.057 377 T CA 1.070 62.944 62.100 -0.377 0.000 1.136 377 T CB -0.329 68.604 68.868 0.108 0.000 0.874 377 T HN 0.600 nan 8.240 nan 0.000 0.466 378 G N 1.263 109.989 108.800 -0.124 0.000 2.137 378 G HA2 -0.163 3.797 3.960 0.000 0.000 0.237 378 G HA3 -0.163 3.797 3.960 0.000 0.000 0.237 378 G C -0.457 174.461 174.900 0.031 0.000 1.002 378 G CA 0.090 45.170 45.100 -0.033 0.000 0.702 378 G HN 0.635 nan 8.290 nan 0.000 0.515 379 D N 0.266 120.691 120.400 0.042 0.000 2.192 379 D HA 0.473 5.113 4.640 0.000 0.000 0.246 379 D C 0.489 176.796 176.300 0.012 0.000 1.042 379 D CA -0.492 53.532 54.000 0.039 0.000 0.847 379 D CB 1.370 42.186 40.800 0.027 0.000 1.186 379 D HN -0.005 nan 8.370 nan 0.000 0.461 380 I N 1.861 122.448 120.570 0.028 0.000 2.352 380 I HA 0.419 4.589 4.170 0.000 0.000 0.290 380 I C 0.596 176.751 176.117 0.063 0.000 1.036 380 I CA -0.347 60.988 61.300 0.059 0.000 1.336 380 I CB 0.350 38.414 38.000 0.106 0.000 1.407 380 I HN 0.319 nan 8.210 nan 0.000 0.497 381 A N 6.558 129.394 122.820 0.027 0.000 2.564 381 A HA 0.891 5.212 4.320 0.000 0.000 0.288 381 A C -0.767 176.798 177.584 -0.031 0.000 1.164 381 A CA -0.561 51.457 52.037 -0.033 0.000 0.712 381 A CB 2.222 21.155 19.000 -0.112 0.000 1.303 381 A HN 0.742 nan 8.150 nan 0.000 0.418 382 E N -0.539 119.628 120.200 -0.055 0.000 2.408 382 E HA 0.723 5.073 4.350 0.000 0.000 0.275 382 E C -1.729 174.844 176.600 -0.044 0.000 0.935 382 E CA -0.714 55.656 56.400 -0.052 0.000 0.775 382 E CB 1.724 31.378 29.700 -0.077 0.000 1.277 382 E HN 0.446 nan 8.360 nan 0.000 0.455 383 I N 2.816 123.366 120.570 -0.034 0.000 2.382 383 I HA 0.238 4.408 4.170 0.000 0.000 0.286 383 I C -0.545 175.531 176.117 -0.069 0.000 1.002 383 I CA -0.958 60.327 61.300 -0.025 0.000 1.135 383 I CB 1.185 39.182 38.000 -0.005 0.000 1.288 383 I HN 0.642 nan 8.210 nan 0.000 0.448 384 D N 4.292 124.647 120.400 -0.075 0.000 2.414 384 D HA 0.002 4.642 4.640 0.000 0.000 0.251 384 D C 1.117 177.309 176.300 -0.180 0.000 1.252 384 D CA -0.007 53.848 54.000 -0.243 0.000 0.999 384 D CB 0.392 41.085 40.800 -0.179 0.000 1.093 384 D HN 0.466 nan 8.370 nan 0.000 0.515 385 H N -1.104 118.010 119.070 0.074 0.000 2.541 385 H HA -0.047 4.509 4.556 0.000 0.000 0.289 385 H C 0.452 175.828 175.328 0.081 0.000 1.054 385 H CA 1.104 57.190 56.048 0.064 0.000 1.250 385 H CB 0.029 29.819 29.762 0.047 0.000 1.369 385 H HN 0.498 nan 8.280 nan 0.000 0.578 386 E N -0.871 119.455 120.200 0.211 0.000 2.473 386 E HA 0.195 4.545 4.350 0.000 0.000 0.204 386 E C 1.558 178.219 176.600 0.101 0.000 0.994 386 E CA 0.539 57.067 56.400 0.214 0.000 0.945 386 E CB 1.136 31.059 29.700 0.373 0.000 0.990 386 E HN 0.521 nan 8.360 nan 0.000 0.493 387 G N -0.095 108.753 108.800 0.080 0.000 2.192 387 G HA2 -0.256 3.704 3.960 0.000 0.000 0.193 387 G HA3 -0.256 3.704 3.960 0.000 0.000 0.193 387 G C -0.398 174.462 174.900 -0.067 0.000 0.999 387 G CA -0.554 44.531 45.100 -0.026 0.000 0.659 387 G HN 0.201 nan 8.290 nan 0.000 0.503 388 Y N 0.865 121.155 120.300 -0.018 0.000 2.465 388 Y HA 0.431 4.981 4.550 0.000 0.000 0.331 388 Y C 1.006 176.870 175.900 -0.060 0.000 1.102 388 Y CA -0.351 57.728 58.100 -0.035 0.000 1.358 388 Y CB 1.221 39.656 38.460 -0.041 0.000 1.213 388 Y HN 0.041 nan 8.280 nan 0.000 0.525 389 V N 5.856 125.802 119.914 0.052 0.000 2.465 389 V HA 0.256 4.376 4.120 0.000 0.000 0.279 389 V C -0.115 175.915 176.094 -0.108 0.000 1.045 389 V CA -0.663 61.616 62.300 -0.034 0.000 0.938 389 V CB 1.084 32.877 31.823 -0.049 0.000 0.986 389 V HN 0.651 nan 8.190 nan 0.000 0.467 390 M N 6.017 125.496 119.600 -0.202 0.000 2.243 390 M HA 0.537 5.018 4.480 0.000 0.000 0.324 390 M C -0.723 175.197 176.300 -0.633 0.000 1.031 390 M CA -0.262 54.799 55.300 -0.398 0.000 0.949 390 M CB 1.535 33.881 32.600 -0.422 0.000 1.615 390 M HN 0.310 nan 8.290 nan 0.000 0.430 391 I N 4.152 124.340 120.570 -0.638 0.000 2.428 391 I HA 0.240 4.410 4.170 0.000 0.000 0.289 391 I C -0.162 175.509 176.117 -0.743 0.000 1.019 391 I CA -0.102 60.829 61.300 -0.615 0.000 1.351 391 I CB 0.039 37.681 38.000 -0.595 0.000 1.412 391 I HN 0.697 nan 8.210 nan 0.000 0.513 392 Y N 2.176 122.381 120.300 -0.159 0.000 3.262 392 Y HA 0.276 4.826 4.550 0.000 0.000 0.339 392 Y C 0.873 176.746 175.900 -0.045 0.000 1.322 392 Y CA -0.493 57.560 58.100 -0.079 0.000 0.880 392 Y CB -0.432 38.006 38.460 -0.037 0.000 1.117 392 Y HN 0.384 nan 8.280 nan 0.000 0.850 393 D N 0.148 120.673 120.400 0.209 0.000 2.349 393 D HA 0.183 4.823 4.640 0.000 0.000 0.239 393 D C -0.645 175.701 176.300 0.077 0.000 1.315 393 D CA 0.257 54.325 54.000 0.112 0.000 0.937 393 D CB 0.473 41.332 40.800 0.097 0.000 1.133 393 D HN 0.206 nan 8.370 nan 0.000 0.489 394 R N 0.185 120.728 120.500 0.070 0.000 2.778 394 R HA 0.364 4.704 4.340 0.000 0.000 0.277 394 R C -0.199 176.138 176.300 0.062 0.000 0.977 394 R CA -0.961 55.181 56.100 0.070 0.000 0.950 394 R CB 1.657 32.008 30.300 0.085 0.000 1.165 394 R HN 0.346 nan 8.270 nan 0.000 0.474 395 R N 2.307 122.840 120.500 0.056 0.000 2.401 395 R HA 0.049 4.389 4.340 0.000 0.000 0.299 395 R C -0.657 175.684 176.300 0.068 0.000 1.064 395 R CA 0.162 56.293 56.100 0.052 0.000 1.000 395 R CB 0.539 30.863 30.300 0.039 0.000 0.973 395 R HN 0.398 nan 8.270 nan 0.000 0.438 396 K N 3.766 124.209 120.400 0.071 0.000 2.316 396 K HA 0.041 4.361 4.320 0.000 0.000 0.289 396 K C -0.448 176.215 176.600 0.105 0.000 1.070 396 K CA -0.314 56.023 56.287 0.083 0.000 0.928 396 K CB 0.982 33.526 32.500 0.073 0.000 1.039 396 K HN 0.539 nan 8.250 nan 0.000 0.480 397 D N 2.374 122.850 120.400 0.127 0.000 2.325 397 D HA 0.078 4.718 4.640 0.000 0.000 0.225 397 D C -0.204 176.242 176.300 0.243 0.000 1.096 397 D CA 0.373 54.482 54.000 0.183 0.000 0.844 397 D CB 0.297 41.193 40.800 0.160 0.000 0.925 397 D HN 0.290 nan 8.370 nan 0.000 0.513 398 L N 0.935 122.248 121.223 0.151 0.000 2.505 398 L HA 0.428 4.768 4.340 0.000 0.000 0.266 398 L C -1.552 175.334 176.870 0.028 0.000 0.954 398 L CA -0.572 54.319 54.840 0.085 0.000 0.852 398 L CB 2.294 44.413 42.059 0.100 0.000 1.282 398 L HN -0.273 nan 8.230 nan 0.000 0.403 399 I N 5.465 126.014 120.570 -0.036 0.000 2.410 399 I HA 0.379 4.549 4.170 0.000 0.000 0.286 399 I C -0.348 175.740 176.117 -0.048 0.000 1.009 399 I CA -0.371 60.917 61.300 -0.020 0.000 1.111 399 I CB 1.960 39.954 38.000 -0.012 0.000 1.262 399 I HN 0.412 nan 8.210 nan 0.000 0.443 400 I N 5.143 125.705 120.570 -0.013 0.000 2.312 400 I HA 0.232 4.402 4.170 0.000 0.000 0.291 400 I C 0.296 176.426 176.117 0.023 0.000 1.031 400 I CA 0.088 61.385 61.300 -0.007 0.000 1.293 400 I CB 1.143 39.150 38.000 0.011 0.000 1.403 400 I HN 0.467 nan 8.210 nan 0.000 0.484 401 S N 4.885 120.596 115.700 0.017 0.000 2.774 401 S HA 0.564 5.034 4.470 0.000 0.000 0.297 401 S C 0.406 175.027 174.600 0.034 0.000 1.143 401 S CA -0.037 58.187 58.200 0.040 0.000 1.090 401 S CB 0.872 64.069 63.200 -0.005 0.000 1.019 401 S HN 1.048 nan 8.310 nan 0.000 0.482 402 G N 3.141 112.043 108.800 0.171 0.000 2.314 402 G HA2 -0.007 3.953 3.960 0.000 0.000 0.292 402 G HA3 -0.007 3.953 3.960 0.000 0.000 0.292 402 G C 1.097 176.068 174.900 0.119 0.000 1.059 402 G CA 0.432 45.699 45.100 0.278 0.000 0.982 402 G HN 2.155 nan 8.290 nan 0.000 0.505 403 G N -1.481 107.368 108.800 0.081 0.000 2.221 403 G HA2 -0.146 3.814 3.960 0.000 0.000 0.265 403 G HA3 -0.146 3.814 3.960 0.000 0.000 0.265 403 G C -0.077 174.810 174.900 -0.023 0.000 1.041 403 G CA 0.865 45.985 45.100 0.032 0.000 0.807 403 G HN 1.081 nan 8.290 nan 0.000 0.502 404 E N -0.022 120.154 120.200 -0.039 0.000 2.275 404 E HA 0.214 4.564 4.350 0.000 0.000 0.270 404 E C -0.655 175.914 176.600 -0.051 0.000 0.882 404 E CA -0.894 55.455 56.400 -0.085 0.000 0.758 404 E CB 1.076 30.673 29.700 -0.171 0.000 1.195 404 E HN 0.210 nan 8.360 nan 0.000 0.419 405 N N 2.754 121.415 118.700 -0.066 0.000 2.442 405 N HA 0.253 4.993 4.740 0.000 0.000 0.265 405 N C -0.022 175.329 175.510 -0.264 0.000 1.138 405 N CA 0.052 52.990 53.050 -0.186 0.000 0.956 405 N CB 0.845 39.222 38.487 -0.182 0.000 1.067 405 N HN 0.462 nan 8.380 nan 0.000 0.474 406 I N -0.156 120.198 120.570 -0.360 0.000 2.646 406 I HA 0.489 4.659 4.170 0.000 0.000 0.299 406 I C -1.481 174.340 176.117 -0.492 0.000 1.036 406 I CA -0.859 60.238 61.300 -0.339 0.000 1.074 406 I CB 1.457 39.384 38.000 -0.122 0.000 1.258 406 I HN 0.186 nan 8.210 nan 0.000 0.430 407 Y N 5.669 125.960 120.300 -0.015 0.000 2.388 407 Y HA 0.473 5.024 4.550 0.000 0.000 0.328 407 Y C -2.004 173.857 175.900 -0.066 0.000 0.963 407 Y CA -2.110 55.995 58.100 0.009 0.000 1.240 407 Y CB 1.182 39.668 38.460 0.043 0.000 1.118 407 Y HN 0.481 nan 8.280 nan 0.000 0.484 408 P HA -0.322 nan 4.420 nan 0.000 0.220 408 P C 1.470 178.826 177.300 0.094 0.000 1.155 408 P CA 2.077 65.236 63.100 0.099 0.000 0.880 408 P CB -0.114 31.667 31.700 0.135 0.000 0.790 409 Y N -0.266 120.089 120.300 0.092 0.000 2.256 409 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 409 Y C 2.055 177.982 175.900 0.047 0.000 1.155 409 Y CA 1.208 59.341 58.100 0.056 0.000 1.203 409 Y CB -1.638 36.837 38.460 0.024 0.000 0.980 409 Y HN 0.040 nan 8.280 nan 0.000 0.530 410 Q N 0.182 119.562 119.800 -0.700 0.000 2.123 410 Q HA -0.062 4.278 4.340 0.000 0.000 0.199 410 Q C 2.167 178.048 176.000 -0.199 0.000 0.966 410 Q CA 1.725 57.208 55.803 -0.535 0.000 0.845 410 Q CB -0.121 28.283 28.738 -0.556 0.000 0.907 410 Q HN 0.551 nan 8.270 nan 0.000 0.439 411 I N 0.970 121.465 120.570 -0.126 0.000 2.233 411 I HA -0.221 3.949 4.170 0.000 0.000 0.243 411 I C 1.900 178.030 176.117 0.021 0.000 1.093 411 I CA 1.362 62.637 61.300 -0.042 0.000 1.380 411 I CB -0.133 37.849 38.000 -0.031 0.000 1.067 411 I HN 0.111 nan 8.210 nan 0.000 0.413 412 E N -0.183 120.042 120.200 0.041 0.000 2.153 412 E HA -0.188 4.162 4.350 0.000 0.000 0.194 412 E C 2.092 178.743 176.600 0.085 0.000 0.988 412 E CA 1.745 58.196 56.400 0.085 0.000 0.811 412 E CB -0.239 29.524 29.700 0.106 0.000 0.746 412 E HN 0.472 nan 8.360 nan 0.000 0.466 413 T N 0.507 115.097 114.554 0.061 0.000 2.674 413 T HA -0.136 4.215 4.350 0.000 0.000 0.265 413 T C 2.095 176.833 174.700 0.063 0.000 1.039 413 T CA 1.271 63.408 62.100 0.061 0.000 1.150 413 T CB -0.243 68.647 68.868 0.037 0.000 0.864 413 T HN -0.007 nan 8.240 nan 0.000 0.427 414 V N 1.670 121.615 119.914 0.050 0.000 2.358 414 V HA -0.110 4.010 4.120 0.000 0.000 0.246 414 V C 2.887 179.125 176.094 0.240 0.000 1.047 414 V CA 1.582 63.939 62.300 0.094 0.000 1.035 414 V CB -1.200 30.646 31.823 0.038 0.000 0.658 414 V HN 0.525 nan 8.190 nan 0.000 0.452 415 A N -0.461 122.465 122.820 0.176 0.000 1.930 415 A HA -0.202 4.118 4.320 0.000 0.000 0.217 415 A C 2.268 179.947 177.584 0.159 0.000 1.175 415 A CA 1.641 53.780 52.037 0.170 0.000 0.627 415 A CB -0.419 18.652 19.000 0.119 0.000 0.815 415 A HN 0.498 nan 8.150 nan 0.000 0.443 416 K N -0.554 119.928 120.400 0.137 0.000 2.362 416 K HA -0.080 4.240 4.320 0.000 0.000 0.200 416 K C 1.639 178.298 176.600 0.099 0.000 1.046 416 K CA 0.919 57.274 56.287 0.113 0.000 0.952 416 K CB 0.011 32.570 32.500 0.099 0.000 0.753 416 K HN 0.457 nan 8.250 nan 0.000 0.466 417 Q N -0.513 119.366 119.800 0.132 0.000 2.424 417 Q HA 0.034 4.374 4.340 0.000 0.000 0.204 417 Q C 0.231 176.209 176.000 -0.036 0.000 0.933 417 Q CA 0.085 55.943 55.803 0.092 0.000 0.929 417 Q CB 0.099 28.925 28.738 0.146 0.000 1.037 417 Q HN 0.188 nan 8.270 nan 0.000 0.511 418 F N 3.503 123.313 119.950 -0.233 0.000 2.538 418 F HA 0.123 4.651 4.527 0.000 0.000 0.371 418 F C -1.847 173.764 175.800 -0.315 0.000 1.087 418 F CA -2.220 55.453 58.000 -0.545 0.000 1.250 418 F CB 0.645 39.372 39.000 -0.454 0.000 1.110 418 F HN -0.129 nan 8.300 nan 0.000 0.570 419 P HA 0.056 nan 4.420 nan 0.000 0.255 419 P C 0.462 177.632 177.300 -0.218 0.000 1.161 419 P CA 1.843 64.629 63.100 -0.523 0.000 0.768 419 P CB 0.019 31.287 31.700 -0.720 0.000 0.746 420 G N 3.241 111.994 108.800 -0.080 0.000 2.217 420 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 420 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 420 G C 0.212 175.157 174.900 0.076 0.000 0.990 420 G CA -0.416 44.691 45.100 0.011 0.000 0.627 420 G HN 0.512 nan 8.290 nan 0.000 0.522 421 I N 2.974 123.600 120.570 0.094 0.000 2.322 421 I HA 0.249 4.419 4.170 0.000 0.000 0.292 421 I C 1.820 177.999 176.117 0.102 0.000 1.060 421 I CA 0.393 61.764 61.300 0.119 0.000 1.309 421 I CB 1.371 39.424 38.000 0.090 0.000 1.415 421 I HN 0.283 nan 8.210 nan 0.000 0.492 422 S N 3.266 119.034 115.700 0.112 0.000 2.439 422 S HA 0.074 4.544 4.470 0.000 0.000 0.224 422 S C 0.437 175.095 174.600 0.096 0.000 1.029 422 S CA 0.196 58.449 58.200 0.087 0.000 0.946 422 S CB 0.254 63.500 63.200 0.076 0.000 0.797 422 S HN 0.655 nan 8.310 nan 0.000 0.504 423 D N -0.351 120.125 120.400 0.127 0.000 2.655 423 D HA 0.748 5.388 4.640 0.000 0.000 0.229 423 D C -1.559 174.846 176.300 0.176 0.000 1.229 423 D CA -0.061 54.014 54.000 0.126 0.000 0.807 423 D CB 2.177 43.034 40.800 0.096 0.000 1.514 423 D HN 0.401 nan 8.370 nan 0.000 0.444 424 A N 0.890 123.808 122.820 0.162 0.000 2.589 424 A HA 0.677 4.997 4.320 0.000 0.000 0.296 424 A C -1.790 175.890 177.584 0.160 0.000 1.062 424 A CA -0.619 51.540 52.037 0.202 0.000 0.686 424 A CB 1.719 20.848 19.000 0.215 0.000 1.282 424 A HN 0.422 nan 8.150 nan 0.000 0.404 425 V N 1.018 121.041 119.914 0.182 0.000 2.686 425 V HA 0.593 4.713 4.120 0.000 0.000 0.306 425 V C -0.925 175.276 176.094 0.179 0.000 1.065 425 V CA -0.492 61.897 62.300 0.148 0.000 0.894 425 V CB 1.423 33.303 31.823 0.096 0.000 1.004 425 V HN 1.523 nan 8.190 nan 0.000 0.424 426 C N 8.012 127.391 119.300 0.132 0.000 2.264 426 C HA 0.835 5.295 4.460 0.000 0.000 0.324 426 C C -0.025 175.028 174.990 0.105 0.000 1.267 426 C CA -0.052 59.028 59.018 0.105 0.000 1.618 426 C CB -0.300 27.474 27.740 0.056 0.000 2.278 426 C HN 1.004 nan 8.230 nan 0.000 0.499 427 V N 4.278 124.268 119.914 0.127 0.000 3.103 427 V HA 0.953 5.073 4.120 0.000 0.000 0.318 427 V C 0.550 176.704 176.094 0.101 0.000 1.114 427 V CA -0.221 62.151 62.300 0.120 0.000 1.020 427 V CB 1.090 33.005 31.823 0.152 0.000 1.085 427 V HN 1.033 nan 8.190 nan 0.000 0.446 428 G N -0.081 108.776 108.800 0.095 0.000 2.432 428 G HA2 0.505 4.465 3.960 0.000 0.000 0.257 428 G HA3 0.505 4.465 3.960 0.000 0.000 0.257 428 G C -1.008 173.977 174.900 0.141 0.000 1.238 428 G CA -0.027 45.128 45.100 0.091 0.000 0.838 428 G HN 1.256 nan 8.290 nan 0.000 0.547 429 H N 2.281 121.349 119.070 -0.004 0.000 2.759 429 H HA 0.505 5.061 4.556 0.000 0.000 0.354 429 H C -2.433 172.875 175.328 -0.033 0.000 1.074 429 H CA -1.663 54.361 56.048 -0.039 0.000 1.226 429 H CB 2.833 32.525 29.762 -0.116 0.000 1.648 429 H HN 0.298 nan 8.280 nan 0.000 0.529 430 P HA 0.114 nan 4.420 nan 0.000 0.268 430 P C -0.788 176.382 177.300 -0.217 0.000 1.205 430 P CA 0.212 63.156 63.100 -0.259 0.000 0.771 430 P CB 0.917 32.461 31.700 -0.259 0.000 0.858 431 D N 2.197 122.568 120.400 -0.049 0.000 2.470 431 D HA 0.038 4.678 4.640 0.000 0.000 0.233 431 D C 0.213 176.530 176.300 0.027 0.000 1.372 431 D CA -0.228 53.795 54.000 0.039 0.000 0.994 431 D CB 1.101 42.013 40.800 0.187 0.000 1.377 431 D HN 0.189 nan 8.370 nan 0.000 0.586 432 D N 1.253 121.642 120.400 -0.019 0.000 2.221 432 D HA -0.168 4.472 4.640 0.000 0.000 0.204 432 D C 1.403 177.628 176.300 -0.125 0.000 0.982 432 D CA 1.322 55.288 54.000 -0.057 0.000 0.857 432 D CB -0.118 40.649 40.800 -0.055 0.000 0.934 432 D HN 0.286 nan 8.370 nan 0.000 0.475 433 T N -1.807 112.628 114.554 -0.198 0.000 2.985 433 T HA -0.003 4.347 4.350 0.000 0.000 0.266 433 T C 0.784 175.029 174.700 -0.759 0.000 1.076 433 T CA 0.786 62.567 62.100 -0.531 0.000 1.135 433 T CB -0.239 68.223 68.868 -0.676 0.000 0.890 433 T HN 0.407 nan 8.240 nan 0.000 0.480 434 W N -0.085 121.221 121.300 0.010 0.000 2.555 434 W HA 0.496 5.156 4.660 0.000 0.000 0.324 434 W C 1.710 178.231 176.519 0.003 0.000 0.973 434 W CA -0.223 57.128 57.345 0.010 0.000 1.481 434 W CB 0.520 29.994 29.460 0.023 0.000 1.064 434 W HN 0.399 nan 8.180 nan 0.000 0.543 435 G N 0.544 109.431 108.800 0.146 0.000 4.890 435 G HA2 -0.233 3.727 3.960 0.000 0.000 0.221 435 G HA3 -0.233 3.727 3.960 0.000 0.000 0.221 435 G C 0.333 175.278 174.900 0.075 0.000 1.472 435 G CA 0.351 45.502 45.100 0.084 0.000 0.962 435 G HN 0.108 nan 8.290 nan 0.000 0.671 436 Q N 0.305 120.168 119.800 0.105 0.000 2.413 436 Q HA 0.640 4.980 4.340 0.000 0.000 0.276 436 Q C -0.280 175.786 176.000 0.111 0.000 1.099 436 Q CA -0.187 55.664 55.803 0.079 0.000 0.814 436 Q CB 2.818 31.589 28.738 0.054 0.000 1.379 436 Q HN 1.321 nan 8.270 nan 0.000 0.436 437 V N -1.764 118.213 119.914 0.104 0.000 2.962 437 V HA 0.697 4.817 4.120 0.000 0.000 0.313 437 V C -2.712 173.424 176.094 0.071 0.000 1.099 437 V CA -2.641 59.715 62.300 0.093 0.000 0.971 437 V CB 1.960 33.876 31.823 0.154 0.000 1.028 437 V HN 0.579 nan 8.190 nan 0.000 0.430 438 P HA 0.310 nan 4.420 nan 0.000 0.276 438 P C -1.168 176.086 177.300 -0.077 0.000 1.230 438 P CA -0.098 62.986 63.100 -0.026 0.000 0.776 438 P CB 1.020 32.678 31.700 -0.070 0.000 0.888 439 K N 3.399 123.739 120.400 -0.099 0.000 2.345 439 K HA 0.430 4.750 4.320 0.000 0.000 0.255 439 K C -1.346 175.117 176.600 -0.228 0.000 0.934 439 K CA -1.042 55.092 56.287 -0.254 0.000 0.801 439 K CB 1.262 33.566 32.500 -0.325 0.000 1.137 439 K HN 0.292 nan 8.250 nan 0.000 0.424 440 L N 5.054 126.061 121.223 -0.359 0.000 2.264 440 L HA 0.372 4.712 4.340 0.000 0.000 0.289 440 L C -1.611 175.230 176.870 -0.047 0.000 1.044 440 L CA -0.186 54.601 54.840 -0.089 0.000 0.807 440 L CB 0.414 42.492 42.059 0.031 0.000 1.192 440 L HN 0.538 nan 8.230 nan 0.000 0.425 441 Y N 5.760 126.110 120.300 0.084 0.000 2.323 441 Y HA 0.566 5.116 4.550 -0.000 0.000 0.331 441 Y C -0.294 175.692 175.900 0.144 0.000 1.092 441 Y CA -0.156 57.960 58.100 0.026 0.000 1.150 441 Y CB 1.223 39.665 38.460 -0.029 0.000 1.200 441 Y HN 0.554 nan 8.280 nan 0.000 0.472 442 F N 0.069 120.130 119.950 0.185 0.000 2.588 442 F HA 0.797 5.324 4.527 0.000 0.000 0.310 442 F C -1.743 174.121 175.800 0.107 0.000 1.082 442 F CA -1.589 56.489 58.000 0.129 0.000 0.929 442 F CB 0.509 39.567 39.000 0.098 0.000 1.254 442 F HN 0.066 nan 8.300 nan 0.000 0.455 443 V N 2.307 122.374 119.914 0.256 0.000 2.407 443 V HA 0.650 4.770 4.120 0.000 0.000 0.278 443 V C -0.345 175.899 176.094 0.250 0.000 1.037 443 V CA -0.210 62.190 62.300 0.168 0.000 0.900 443 V CB 1.081 32.967 31.823 0.105 0.000 0.983 443 V HN 0.925 nan 8.190 nan 0.000 0.459 444 S N 2.451 118.286 115.700 0.225 0.000 2.572 444 S HA 0.414 4.884 4.470 0.000 0.000 0.274 444 S C 0.369 175.048 174.600 0.132 0.000 1.150 444 S CA -0.486 57.844 58.200 0.217 0.000 0.944 444 S CB 1.964 65.367 63.200 0.337 0.000 1.071 444 S HN 0.798 nan 8.310 nan 0.000 0.479 445 E N 2.267 122.524 120.200 0.095 0.000 2.285 445 E HA 0.077 4.427 4.350 0.000 0.000 0.194 445 E C 0.977 177.614 176.600 0.061 0.000 0.997 445 E CA 1.069 57.507 56.400 0.064 0.000 0.845 445 E CB 0.137 29.864 29.700 0.045 0.000 0.782 445 E HN 0.641 nan 8.360 nan 0.000 0.491 446 S N -0.896 114.849 115.700 0.075 0.000 2.496 446 S HA 0.387 4.857 4.470 0.000 0.000 0.260 446 S C -0.366 174.286 174.600 0.088 0.000 1.122 446 S CA -0.763 57.476 58.200 0.064 0.000 1.019 446 S CB 0.270 63.499 63.200 0.049 0.000 1.226 446 S HN -0.072 nan 8.310 nan 0.000 0.502 447 D N 1.065 121.514 120.400 0.082 0.000 2.378 447 D HA 0.408 5.048 4.640 0.000 0.000 0.265 447 D C -0.923 175.431 176.300 0.090 0.000 1.229 447 D CA -0.325 53.729 54.000 0.090 0.000 0.914 447 D CB 0.607 41.441 40.800 0.057 0.000 1.140 447 D HN 0.257 nan 8.370 nan 0.000 0.516 448 I N 1.362 122.005 120.570 0.123 0.000 2.598 448 I HA -0.021 4.149 4.170 0.000 0.000 0.284 448 I C 1.266 177.368 176.117 -0.024 0.000 1.140 448 I CA 0.124 61.441 61.300 0.030 0.000 1.420 448 I CB 0.551 38.437 38.000 -0.191 0.000 1.387 448 I HN 0.128 nan 8.210 nan 0.000 0.553 449 S N 6.273 121.949 115.700 -0.040 0.000 2.481 449 S HA 0.125 4.595 4.470 0.000 0.000 0.276 449 S C 1.247 175.705 174.600 -0.237 0.000 1.247 449 S CA -0.424 57.727 58.200 -0.081 0.000 1.053 449 S CB 0.404 63.590 63.200 -0.023 0.000 0.925 449 S HN 0.581 nan 8.310 nan 0.000 0.491 450 K N 3.722 123.970 120.400 -0.253 0.000 2.063 450 K HA -0.137 4.183 4.320 0.000 0.000 0.208 450 K C 2.262 178.615 176.600 -0.412 0.000 1.048 450 K CA 1.549 57.571 56.287 -0.441 0.000 0.928 450 K CB -0.348 31.977 32.500 -0.292 0.000 0.713 450 K HN 0.784 nan 8.250 nan 0.000 0.442 451 A N 1.090 123.778 122.820 -0.220 0.000 1.930 451 A HA -0.212 4.108 4.320 0.000 0.000 0.217 451 A C 1.984 179.494 177.584 -0.122 0.000 1.175 451 A CA 1.314 53.264 52.037 -0.145 0.000 0.627 451 A CB -0.337 18.617 19.000 -0.076 0.000 0.815 451 A HN 0.311 nan 8.150 nan 0.000 0.443 452 Q N -1.301 118.438 119.800 -0.101 0.000 2.123 452 Q HA -0.062 4.278 4.340 0.000 0.000 0.199 452 Q C 2.049 178.033 176.000 -0.026 0.000 0.966 452 Q CA 1.201 57.021 55.803 0.029 0.000 0.845 452 Q CB -0.215 28.629 28.738 0.178 0.000 0.907 452 Q HN 0.569 nan 8.270 nan 0.000 0.439 453 L N 0.628 121.554 121.223 -0.494 0.000 2.027 453 L HA -0.136 4.204 4.340 0.000 0.000 0.206 453 L C 1.905 178.549 176.870 -0.376 0.000 1.074 453 L CA 1.544 55.873 54.840 -0.852 0.000 0.745 453 L CB -0.329 40.983 42.059 -1.246 0.000 0.898 453 L HN 0.196 nan 8.230 nan 0.000 0.433 454 I N -0.374 119.979 120.570 -0.362 0.000 2.163 454 I HA -0.339 3.831 4.170 0.000 0.000 0.243 454 I C 2.573 178.660 176.117 -0.051 0.000 1.085 454 I CA 1.401 62.609 61.300 -0.153 0.000 1.347 454 I CB -0.605 37.318 38.000 -0.129 0.000 1.044 454 I HN 0.362 nan 8.210 nan 0.000 0.408 455 A N -0.276 122.524 122.820 -0.033 0.000 1.933 455 A HA -0.285 4.035 4.320 0.000 0.000 0.218 455 A C 2.280 179.895 177.584 0.052 0.000 1.175 455 A CA 1.637 53.679 52.037 0.009 0.000 0.628 455 A CB -0.973 18.043 19.000 0.026 0.000 0.814 455 A HN 0.545 nan 8.150 nan 0.000 0.444 456 Y N -0.195 120.114 120.300 0.014 0.000 2.220 456 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 456 Y C 1.916 177.863 175.900 0.078 0.000 1.129 456 Y CA 1.348 59.508 58.100 0.099 0.000 1.161 456 Y CB -0.213 38.445 38.460 0.331 0.000 0.997 456 Y HN 0.189 nan 8.280 nan 0.000 0.522 457 L N -0.211 121.063 121.223 0.085 0.000 2.012 457 L HA -0.231 4.109 4.340 0.000 0.000 0.210 457 L C 2.508 179.330 176.870 -0.080 0.000 1.073 457 L CA 2.098 56.944 54.840 0.010 0.000 0.748 457 L CB -1.463 40.632 42.059 0.061 0.000 0.891 457 L HN 0.163 nan 8.230 nan 0.000 0.431 458 S N -1.041 114.610 115.700 -0.080 0.000 2.419 458 S HA -0.164 4.306 4.470 0.000 0.000 0.233 458 S C 1.878 176.377 174.600 -0.168 0.000 1.016 458 S CA 0.891 59.031 58.200 -0.101 0.000 0.974 458 S CB -0.167 62.992 63.200 -0.069 0.000 0.786 458 S HN 0.401 nan 8.310 nan 0.000 0.492 459 K N -0.052 120.176 120.400 -0.286 0.000 2.296 459 K HA 0.005 4.325 4.320 0.000 0.000 0.200 459 K C 0.926 177.181 176.600 -0.575 0.000 1.048 459 K CA 0.913 56.925 56.287 -0.459 0.000 0.966 459 K CB -0.008 32.111 32.500 -0.635 0.000 0.754 459 K HN 0.529 nan 8.250 nan 0.000 0.466 460 H N -1.516 117.424 119.070 -0.217 0.000 3.058 460 H HA 0.276 4.832 4.556 0.000 0.000 0.266 460 H C -0.452 174.786 175.328 -0.149 0.000 1.135 460 H CA -0.318 55.611 56.048 -0.199 0.000 1.174 460 H CB 0.866 30.456 29.762 -0.287 0.000 1.581 460 H HN -0.123 nan 8.280 nan 0.000 0.553 461 L N 0.340 121.523 121.223 -0.066 0.000 2.371 461 L HA 0.668 5.008 4.340 0.000 0.000 0.262 461 L C -0.225 176.573 176.870 -0.120 0.000 1.006 461 L CA -1.511 53.267 54.840 -0.103 0.000 0.818 461 L CB 1.946 43.928 42.059 -0.129 0.000 1.354 461 L HN 0.038 nan 8.230 nan 0.000 0.415 462 A N 1.811 124.541 122.820 -0.149 0.000 2.498 462 A HA 0.118 4.438 4.320 0.000 0.000 0.239 462 A C 1.272 178.752 177.584 -0.173 0.000 1.068 462 A CA -0.056 51.912 52.037 -0.115 0.000 0.766 462 A CB 0.381 19.355 19.000 -0.045 0.000 1.003 462 A HN 0.880 nan 8.150 nan 0.000 0.497 463 K N 1.857 122.230 120.400 -0.044 0.000 2.113 463 K HA -0.261 4.059 4.320 0.000 0.000 0.208 463 K C 1.443 178.014 176.600 -0.048 0.000 1.047 463 K CA 2.597 58.864 56.287 -0.035 0.000 0.928 463 K CB -0.564 31.939 32.500 0.006 0.000 0.716 463 K HN 0.964 nan 8.250 nan 0.000 0.446 464 Y N 0.341 120.586 120.300 -0.091 0.000 2.352 464 Y HA 0.063 4.613 4.550 0.000 0.000 0.292 464 Y C 1.597 177.426 175.900 -0.119 0.000 1.136 464 Y CA 0.824 58.846 58.100 -0.129 0.000 1.227 464 Y CB -0.333 38.044 38.460 -0.138 0.000 0.991 464 Y HN -0.064 nan 8.280 nan 0.000 0.545 465 K N 0.764 120.742 120.400 -0.703 0.000 2.296 465 K HA 0.102 4.422 4.320 0.000 0.000 0.200 465 K C 0.154 176.604 176.600 -0.250 0.000 1.048 465 K CA 0.514 56.489 56.287 -0.520 0.000 0.966 465 K CB 0.052 32.199 32.500 -0.589 0.000 0.754 465 K HN 0.110 nan 8.250 nan 0.000 0.466 466 V N 4.261 124.063 119.914 -0.187 0.000 2.479 466 V HA 0.043 4.163 4.120 0.000 0.000 0.281 466 V C -2.111 173.934 176.094 -0.081 0.000 1.031 466 V CA -1.479 60.767 62.300 -0.089 0.000 1.038 466 V CB 0.101 31.894 31.823 -0.049 0.000 0.981 466 V HN 0.061 nan 8.190 nan 0.000 0.478 467 P HA 0.238 nan 4.420 nan 0.000 0.271 467 P C 0.099 177.267 177.300 -0.221 0.000 1.233 467 P CA -0.252 62.709 63.100 -0.232 0.000 0.789 467 P CB 0.787 32.197 31.700 -0.483 0.000 0.951 468 K N -0.730 119.508 120.400 -0.270 0.000 2.438 468 K HA 0.175 4.495 4.320 0.000 0.000 0.206 468 K C -0.327 175.946 176.600 -0.545 0.000 1.081 468 K CA 0.032 56.166 56.287 -0.254 0.000 1.053 468 K CB 0.281 32.671 32.500 -0.183 0.000 0.908 468 K HN 0.565 nan 8.250 nan 0.000 0.556 469 H N -1.267 117.527 119.070 -0.459 0.000 2.717 469 H HA 0.458 5.014 4.556 0.000 0.000 0.366 469 H C -1.322 173.542 175.328 -0.773 0.000 1.132 469 H CA -0.591 55.211 56.048 -0.410 0.000 1.180 469 H CB 1.261 30.794 29.762 -0.382 0.000 1.678 469 H HN -0.174 nan 8.280 nan 0.000 0.537 470 F N 0.299 120.213 119.950 -0.059 0.000 2.588 470 F HA 0.412 4.939 4.527 0.000 0.000 0.310 470 F C -0.371 175.335 175.800 -0.157 0.000 1.082 470 F CA -0.691 57.281 58.000 -0.047 0.000 0.929 470 F CB 2.493 41.549 39.000 0.094 0.000 1.254 470 F HN 0.442 nan 8.300 nan 0.000 0.455 471 E N 2.149 122.265 120.200 -0.141 0.000 2.294 471 E HA 0.193 4.543 4.350 0.000 0.000 0.272 471 E C -1.376 174.768 176.600 -0.761 0.000 0.896 471 E CA -0.826 55.356 56.400 -0.363 0.000 0.802 471 E CB 1.569 30.983 29.700 -0.477 0.000 1.267 471 E HN 0.549 nan 8.360 nan 0.000 0.406 472 K N 3.556 123.473 120.400 -0.806 0.000 2.379 472 K HA 0.263 4.583 4.320 0.000 0.000 0.284 472 K C -0.486 175.889 176.600 -0.376 0.000 1.044 472 K CA -0.243 55.488 56.287 -0.927 0.000 0.974 472 K CB 0.483 32.752 32.500 -0.385 0.000 0.962 472 K HN 0.332 nan 8.250 nan 0.000 0.474 473 V N 0.678 120.423 119.914 -0.281 0.000 3.040 473 V HA 0.326 4.446 4.120 0.000 0.000 0.312 473 V C -0.316 175.748 176.094 -0.051 0.000 1.115 473 V CA -0.807 61.440 62.300 -0.088 0.000 0.998 473 V CB 1.977 33.803 31.823 0.006 0.000 1.042 473 V HN 0.709 nan 8.190 nan 0.000 0.433 474 D N 0.368 120.752 120.400 -0.027 0.000 2.271 474 D HA 0.196 4.836 4.640 0.000 0.000 0.206 474 D C 0.729 177.025 176.300 -0.007 0.000 0.967 474 D CA 1.558 55.552 54.000 -0.010 0.000 0.867 474 D CB 0.490 41.284 40.800 -0.009 0.000 0.960 474 D HN 0.827 nan 8.370 nan 0.000 0.509 475 T N -0.280 114.263 114.554 -0.020 0.000 3.032 475 T HA 0.386 4.736 4.350 0.000 0.000 0.312 475 T C -1.195 173.477 174.700 -0.048 0.000 1.078 475 T CA -0.787 61.298 62.100 -0.024 0.000 1.028 475 T CB 0.578 69.429 68.868 -0.029 0.000 1.091 475 T HN -0.120 nan 8.240 nan 0.000 0.457 476 L N 6.680 127.879 121.223 -0.041 0.000 2.410 476 L HA 0.354 4.694 4.340 0.000 0.000 0.273 476 L C -0.958 175.828 176.870 -0.139 0.000 1.152 476 L CA -1.434 53.361 54.840 -0.074 0.000 0.855 476 L CB 0.369 42.417 42.059 -0.017 0.000 1.129 476 L HN 0.635 nan 8.230 nan 0.000 0.463 477 P HA 0.000 nan 4.420 nan 0.000 0.216 477 P CA 0.000 62.930 63.100 -0.283 0.000 0.800 477 P CB 0.000 31.382 31.700 -0.530 0.000 0.726