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 2iar_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPEVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQCDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DYTRSMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AETPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGADGMD FDEDNNLLVA NHGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN LHFKPQTKTI FVTEHENNAV WKFEWQRNGK DATA SEQUENCE KQYCETLKFG IF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.085 176.117 -0.053 0.000 1.063 3 I CA 0.000 61.259 61.300 -0.068 0.000 1.566 3 I CB 0.000 37.937 38.000 -0.105 0.000 1.214 4 P HA 0.212 nan 4.420 nan 0.000 0.264 4 P C -0.970 176.329 177.300 -0.002 0.000 1.193 4 P CA -0.146 62.948 63.100 -0.010 0.000 0.763 4 P CB 0.648 32.352 31.700 0.007 0.000 0.810 5 V N 4.839 124.757 119.914 0.006 0.000 2.483 5 V HA 0.380 4.551 4.120 0.084 0.000 0.297 5 V C 0.358 176.473 176.094 0.035 0.000 1.027 5 V CA -0.692 61.622 62.300 0.025 0.000 0.855 5 V CB 1.284 33.121 31.823 0.024 0.000 0.995 5 V HN 0.433 nan 8.190 nan 0.000 0.424 6 I N 1.204 121.810 120.570 0.061 0.000 2.566 6 I HA 0.699 4.920 4.170 0.084 0.000 0.303 6 I C -0.162 175.970 176.117 0.024 0.000 0.983 6 I CA -0.322 61.012 61.300 0.057 0.000 1.235 6 I CB 1.685 39.749 38.000 0.107 0.000 1.386 6 I HN 0.564 nan 8.210 nan 0.000 0.494 7 E N 5.128 125.334 120.200 0.010 0.000 3.037 7 E HA 0.349 4.750 4.350 0.084 0.000 0.220 7 E C -2.348 174.267 176.600 0.025 0.000 1.142 7 E CA -1.620 54.767 56.400 -0.023 0.000 0.888 7 E CB 0.749 30.414 29.700 -0.059 0.000 1.329 7 E HN 0.600 nan 8.360 nan 0.000 0.409 8 P HA 0.113 nan 4.420 nan 0.000 0.274 8 P C -0.450 176.951 177.300 0.167 0.000 1.246 8 P CA -0.722 62.443 63.100 0.109 0.000 0.795 8 P CB 1.067 32.858 31.700 0.152 0.000 1.006 9 L N 1.455 122.765 121.223 0.146 0.000 2.360 9 L HA 0.299 4.690 4.340 0.084 0.000 0.276 9 L C -0.711 176.305 176.870 0.244 0.000 1.121 9 L CA 0.017 54.969 54.840 0.186 0.000 0.845 9 L CB -0.753 41.379 42.059 0.122 0.000 1.143 9 L HN 0.153 nan 8.230 nan 0.000 0.452 10 F N 3.594 123.586 119.950 0.070 0.000 2.405 10 F HA 0.356 4.933 4.527 0.084 0.000 0.355 10 F C 0.667 176.697 175.800 0.384 0.000 1.121 10 F CA -0.475 57.646 58.000 0.202 0.000 1.112 10 F CB 1.344 40.340 39.000 -0.008 0.000 1.126 10 F HN 0.414 nan 8.300 nan 0.000 0.481 11 T N 3.929 118.746 114.554 0.440 0.000 2.767 11 T HA 0.169 4.569 4.350 0.084 0.000 0.284 11 T C -0.175 174.700 174.700 0.291 0.000 0.973 11 T CA -0.810 61.478 62.100 0.313 0.000 0.996 11 T CB 1.037 69.975 68.868 0.117 0.000 0.927 11 T HN 0.298 nan 8.240 nan 0.000 0.456 12 K N 2.693 123.157 120.400 0.106 0.000 2.489 12 K HA 0.147 4.518 4.320 0.084 0.000 0.278 12 K C 0.340 176.841 176.600 -0.164 0.000 1.000 12 K CA 0.302 56.388 56.287 -0.335 0.000 1.012 12 K CB 0.091 32.309 32.500 -0.469 0.000 0.903 12 K HN 0.321 nan 8.250 nan 0.000 0.485 13 V N 1.783 121.585 119.914 -0.186 0.000 2.854 13 V HA 0.194 4.365 4.120 0.084 0.000 0.236 13 V C 0.553 176.625 176.094 -0.036 0.000 1.157 13 V CA 0.948 63.236 62.300 -0.020 0.000 1.187 13 V CB 0.658 32.563 31.823 0.137 0.000 0.949 13 V HN 0.914 nan 8.190 nan 0.000 0.488 14 T N -0.888 113.613 114.554 -0.089 0.000 2.840 14 T HA 0.548 4.949 4.350 0.084 0.000 0.317 14 T C -1.830 172.797 174.700 -0.121 0.000 1.401 14 T CA -0.418 61.641 62.100 -0.069 0.000 1.028 14 T CB 2.260 71.133 68.868 0.009 0.000 1.317 14 T HN 0.299 nan 8.240 nan 0.000 0.495 15 E N 0.621 120.766 120.200 -0.090 0.000 2.404 15 E HA 0.544 4.945 4.350 0.084 0.000 0.264 15 E C -1.160 175.415 176.600 -0.042 0.000 0.946 15 E CA -0.648 55.701 56.400 -0.085 0.000 0.806 15 E CB 0.855 30.499 29.700 -0.094 0.000 1.334 15 E HN 0.694 nan 8.360 nan 0.000 0.429 16 D N 0.670 121.053 120.400 -0.028 0.000 2.737 16 D HA -0.190 4.501 4.640 0.084 0.000 0.238 16 D C -0.848 175.445 176.300 -0.012 0.000 1.157 16 D CA 0.913 54.904 54.000 -0.015 0.000 0.694 16 D CB -1.057 39.733 40.800 -0.017 0.000 1.021 16 D HN 0.293 nan 8.370 nan 0.000 0.420 17 I N 0.512 121.080 120.570 -0.003 0.000 2.464 17 I HA 0.183 4.403 4.170 0.084 0.000 0.277 17 I C -2.299 173.819 176.117 0.002 0.000 1.040 17 I CA -1.911 59.388 61.300 -0.001 0.000 1.153 17 I CB 1.709 39.715 38.000 0.009 0.000 1.274 17 I HN -0.339 nan 8.210 nan 0.000 0.469 18 P HA 0.002 nan 4.420 nan 0.000 0.257 18 P C 0.936 178.191 177.300 -0.075 0.000 1.189 18 P CA 0.840 63.914 63.100 -0.042 0.000 0.780 18 P CB 0.338 32.011 31.700 -0.044 0.000 0.772 19 G N 3.442 112.151 108.800 -0.152 0.000 2.160 19 G HA2 -0.227 3.783 3.960 0.084 0.000 0.251 19 G HA3 -0.227 3.783 3.960 0.084 0.000 0.251 19 G C 0.471 175.354 174.900 -0.029 0.000 1.008 19 G CA -0.178 44.718 45.100 -0.340 0.000 0.724 19 G HN 0.830 nan 8.290 nan 0.000 0.514 20 A N -0.551 122.342 122.820 0.122 0.000 2.568 20 A HA 0.343 4.713 4.320 0.084 0.000 0.273 20 A C 0.796 178.545 177.584 0.276 0.000 0.978 20 A CA 1.826 53.972 52.037 0.181 0.000 0.946 20 A CB 0.051 19.157 19.000 0.178 0.000 0.842 20 A HN 0.586 nan 8.150 nan 0.000 0.484 21 E N 0.884 121.183 120.200 0.165 0.000 2.446 21 E HA 0.535 4.936 4.350 0.084 0.000 0.269 21 E C 0.614 177.257 176.600 0.072 0.000 0.977 21 E CA -0.025 56.472 56.400 0.161 0.000 0.854 21 E CB 1.528 31.327 29.700 0.165 0.000 1.545 21 E HN 1.552 nan 8.360 nan 0.000 0.448 22 G N 3.020 111.865 108.800 0.074 0.000 2.424 22 G HA2 -0.192 3.819 3.960 0.084 0.000 0.294 22 G HA3 -0.192 3.819 3.960 0.084 0.000 0.294 22 G C -2.216 172.649 174.900 -0.058 0.000 0.939 22 G CA 0.169 45.282 45.100 0.021 0.000 1.143 22 G HN 0.137 nan 8.290 nan 0.000 0.507 23 P HA 0.411 nan 4.420 nan 0.000 0.268 23 P C -0.060 177.074 177.300 -0.277 0.000 1.204 23 P CA 0.081 63.116 63.100 -0.108 0.000 0.768 23 P CB 2.126 34.034 31.700 0.347 0.000 0.842 24 V N 4.292 123.916 119.914 -0.484 0.000 3.147 24 V HA 0.503 4.674 4.120 0.084 0.000 0.299 24 V C -1.654 174.349 176.094 -0.151 0.000 1.302 24 V CA -0.731 61.300 62.300 -0.449 0.000 1.015 24 V CB 1.997 33.645 31.823 -0.292 0.000 1.086 24 V HN 0.281 nan 8.190 nan 0.000 0.437 25 F N 3.957 124.043 119.950 0.226 0.000 2.469 25 F HA 0.603 5.181 4.527 0.084 0.000 0.332 25 F C 0.323 176.300 175.800 0.295 0.000 1.103 25 F CA -0.385 57.809 58.000 0.325 0.000 0.979 25 F CB 1.698 40.891 39.000 0.321 0.000 1.137 25 F HN 0.780 nan 8.300 nan 0.000 0.463 26 D N 1.440 122.141 120.400 0.502 0.000 2.511 26 D HA 0.182 4.873 4.640 0.084 0.000 0.276 26 D C 0.521 176.990 176.300 0.281 0.000 1.220 26 D CA -0.471 53.741 54.000 0.352 0.000 1.077 26 D CB 0.541 41.552 40.800 0.351 0.000 1.126 26 D HN 0.408 nan 8.370 nan 0.000 0.583 27 K N -1.184 119.331 120.400 0.192 0.000 2.442 27 K HA 0.031 4.402 4.320 0.084 0.000 0.198 27 K C 0.995 177.670 176.600 0.125 0.000 1.042 27 K CA 0.575 56.942 56.287 0.134 0.000 0.958 27 K CB -0.047 32.505 32.500 0.085 0.000 0.766 27 K HN 0.282 nan 8.250 nan 0.000 0.474 28 N N -0.588 118.203 118.700 0.153 0.000 2.299 28 N HA 0.022 4.813 4.740 0.084 0.000 0.187 28 N C 0.872 176.467 175.510 0.142 0.000 1.099 28 N CA 0.940 54.066 53.050 0.126 0.000 0.867 28 N CB 1.382 39.941 38.487 0.119 0.000 0.974 28 N HN 0.312 nan 8.380 nan 0.000 0.477 29 G N 0.820 109.747 108.800 0.212 0.000 2.159 29 G HA2 -0.202 3.809 3.960 0.084 0.000 0.227 29 G HA3 -0.202 3.809 3.960 0.084 0.000 0.227 29 G C -0.471 174.666 174.900 0.395 0.000 0.986 29 G CA -0.268 44.989 45.100 0.263 0.000 0.651 29 G HN 0.215 nan 8.290 nan 0.000 0.523 30 D N -0.253 120.306 120.400 0.264 0.000 2.382 30 D HA 0.455 5.146 4.640 0.084 0.000 0.245 30 D C 0.014 176.245 176.300 -0.115 0.000 1.120 30 D CA 0.074 54.099 54.000 0.042 0.000 0.890 30 D CB 0.903 41.647 40.800 -0.093 0.000 1.201 30 D HN 0.168 nan 8.370 nan 0.000 0.433 31 F N 2.207 121.794 119.950 -0.605 0.000 2.404 31 F HA 0.343 4.920 4.527 0.084 0.000 0.339 31 F C -0.876 174.404 175.800 -0.867 0.000 1.105 31 F CA -0.598 56.842 58.000 -0.932 0.000 1.087 31 F CB 0.668 39.058 39.000 -1.017 0.000 1.143 31 F HN 0.209 nan 8.300 nan 0.000 0.491 32 Y N 5.876 125.484 120.300 -1.153 0.000 2.499 32 Y HA 0.640 5.241 4.550 0.084 0.000 0.347 32 Y C -0.621 174.693 175.900 -0.977 0.000 0.987 32 Y CA -1.156 56.458 58.100 -0.810 0.000 1.044 32 Y CB 1.687 39.884 38.460 -0.439 0.000 1.245 32 Y HN 0.226 nan 8.280 nan 0.000 0.461 33 I N 2.999 123.322 120.570 -0.411 0.000 2.769 33 I HA 0.481 4.702 4.170 0.084 0.000 0.298 33 I C -0.923 175.114 176.117 -0.134 0.000 1.128 33 I CA -1.086 60.042 61.300 -0.286 0.000 1.031 33 I CB 2.099 39.975 38.000 -0.207 0.000 1.235 33 I HN 0.435 nan 8.210 nan 0.000 0.423 34 V N 1.245 121.108 119.914 -0.086 0.000 2.628 34 V HA 0.930 5.100 4.120 0.084 0.000 0.306 34 V C 0.027 176.102 176.094 -0.032 0.000 1.045 34 V CA -0.711 61.551 62.300 -0.062 0.000 0.905 34 V CB 1.551 33.336 31.823 -0.063 0.000 0.997 34 V HN 0.858 nan 8.190 nan 0.000 0.436 35 A N 5.471 128.265 122.820 -0.043 0.000 2.801 35 A HA 0.690 5.061 4.320 0.084 0.000 0.344 35 A C -1.199 176.353 177.584 -0.053 0.000 1.322 35 A CA -1.452 50.563 52.037 -0.037 0.000 0.913 35 A CB 0.406 19.382 19.000 -0.040 0.000 1.140 35 A HN 0.779 nan 8.150 nan 0.000 0.487 36 P HA -0.174 nan 4.420 nan 0.000 0.218 36 P C 0.513 177.767 177.300 -0.075 0.000 1.149 36 P CA 1.260 64.325 63.100 -0.058 0.000 0.817 36 P CB 0.334 32.018 31.700 -0.027 0.000 0.785 37 E N -0.326 119.827 120.200 -0.078 0.000 2.403 37 E HA 0.137 4.538 4.350 0.084 0.000 0.188 37 E C -0.015 176.544 176.600 -0.068 0.000 1.056 37 E CA -0.340 56.012 56.400 -0.081 0.000 0.892 37 E CB 0.222 29.866 29.700 -0.093 0.000 1.049 37 E HN 0.064 nan 8.360 nan 0.000 0.465 38 V N 2.227 122.102 119.914 -0.065 0.000 2.572 38 V HA 0.046 4.217 4.120 0.084 0.000 0.291 38 V C 0.281 176.340 176.094 -0.058 0.000 1.039 38 V CA 0.417 62.684 62.300 -0.055 0.000 1.055 38 V CB 0.780 32.571 31.823 -0.053 0.000 0.969 38 V HN 0.164 nan 8.190 nan 0.000 0.482 39 E N 2.788 122.959 120.200 -0.049 0.000 2.293 39 E HA 0.636 5.036 4.350 0.084 0.000 0.270 39 E C -1.311 175.265 176.600 -0.039 0.000 0.879 39 E CA -0.843 55.528 56.400 -0.048 0.000 0.756 39 E CB 2.722 32.395 29.700 -0.044 0.000 1.208 39 E HN 0.557 nan 8.360 nan 0.000 0.428 40 V N 0.149 120.039 119.914 -0.040 0.000 2.407 40 V HA 0.427 4.597 4.120 0.084 0.000 0.291 40 V C -0.223 175.851 176.094 -0.033 0.000 1.018 40 V CA -0.751 61.529 62.300 -0.035 0.000 0.842 40 V CB 0.568 32.370 31.823 -0.036 0.000 0.996 40 V HN 0.920 nan 8.190 nan 0.000 0.426 41 N N 3.639 122.323 118.700 -0.027 0.000 2.747 41 N HA -0.184 4.607 4.740 0.084 0.000 0.249 41 N C 1.140 176.636 175.510 -0.023 0.000 1.107 41 N CA 0.795 53.831 53.050 -0.024 0.000 0.707 41 N CB -1.237 37.234 38.487 -0.027 0.000 1.054 41 N HN 1.889 nan 8.380 nan 0.000 0.555 42 G N -1.026 107.760 108.800 -0.022 0.000 2.205 42 G HA2 -0.372 3.638 3.960 0.084 0.000 0.261 42 G HA3 -0.372 3.638 3.960 0.084 0.000 0.261 42 G C 0.014 174.899 174.900 -0.025 0.000 0.980 42 G CA 0.981 46.070 45.100 -0.018 0.000 0.632 42 G HN 0.477 nan 8.290 nan 0.000 0.533 43 K N 0.777 121.156 120.400 -0.036 0.000 2.156 43 K HA 0.547 4.917 4.320 0.084 0.000 0.250 43 K C -2.669 173.895 176.600 -0.060 0.000 0.955 43 K CA -2.289 53.971 56.287 -0.045 0.000 0.855 43 K CB 1.541 34.010 32.500 -0.051 0.000 1.101 43 K HN -0.066 nan 8.250 nan 0.000 0.434 44 P HA -0.064 nan 4.420 nan 0.000 0.265 44 P C -0.864 176.391 177.300 -0.074 0.000 1.187 44 P CA 0.284 63.328 63.100 -0.093 0.000 0.766 44 P CB 0.525 32.157 31.700 -0.114 0.000 0.820 45 A N 2.633 125.407 122.820 -0.078 0.000 3.066 45 A HA 0.471 4.841 4.320 0.084 0.000 0.194 45 A C 0.635 178.170 177.584 -0.080 0.000 0.972 45 A CA -0.070 51.924 52.037 -0.071 0.000 1.183 45 A CB -0.520 18.445 19.000 -0.058 0.000 1.269 45 A HN 0.590 nan 8.150 nan 0.000 0.567 46 G N 0.068 108.811 108.800 -0.095 0.000 2.562 46 G HA2 0.421 4.431 3.960 0.084 0.000 0.233 46 G HA3 0.421 4.431 3.960 0.084 0.000 0.233 46 G C -0.140 174.696 174.900 -0.108 0.000 1.266 46 G CA 0.250 45.291 45.100 -0.099 0.000 0.852 46 G HN 0.559 nan 8.290 nan 0.000 0.581 47 E N -0.606 119.538 120.200 -0.095 0.000 2.369 47 E HA 0.499 4.900 4.350 0.084 0.000 0.270 47 E C -0.734 175.810 176.600 -0.094 0.000 0.909 47 E CA -0.702 55.642 56.400 -0.094 0.000 0.775 47 E CB 2.592 32.251 29.700 -0.068 0.000 1.270 47 E HN 0.333 nan 8.360 nan 0.000 0.445 48 I N 2.866 123.379 120.570 -0.095 0.000 2.382 48 I HA 0.289 4.510 4.170 0.084 0.000 0.286 48 I C -1.193 174.901 176.117 -0.038 0.000 1.002 48 I CA -0.656 60.593 61.300 -0.084 0.000 1.135 48 I CB 0.656 38.585 38.000 -0.119 0.000 1.288 48 I HN 0.174 nan 8.210 nan 0.000 0.448 49 L N 6.180 127.385 121.223 -0.029 0.000 2.330 49 L HA 0.587 4.977 4.340 0.084 0.000 0.271 49 L C 0.016 176.877 176.870 -0.015 0.000 1.013 49 L CA -0.516 54.312 54.840 -0.021 0.000 0.816 49 L CB 1.466 43.494 42.059 -0.052 0.000 1.287 49 L HN 0.502 nan 8.230 nan 0.000 0.435 50 R N 2.124 122.591 120.500 -0.054 0.000 2.460 50 R HA 0.677 5.068 4.340 0.084 0.000 0.303 50 R C -1.376 174.809 176.300 -0.192 0.000 0.968 50 R CA -0.579 55.381 56.100 -0.233 0.000 0.889 50 R CB 0.928 31.117 30.300 -0.185 0.000 1.123 50 R HN 0.491 nan 8.270 nan 0.000 0.455 51 I N 3.576 124.005 120.570 -0.234 0.000 2.406 51 I HA 0.161 4.382 4.170 0.084 0.000 0.290 51 I C -0.318 175.773 176.117 -0.044 0.000 0.999 51 I CA -0.694 60.560 61.300 -0.076 0.000 1.124 51 I CB 1.535 39.565 38.000 0.050 0.000 1.289 51 I HN 0.688 nan 8.210 nan 0.000 0.441 52 D N 6.753 127.141 120.400 -0.020 0.000 2.352 52 D HA 0.145 4.836 4.640 0.084 0.000 0.245 52 D C 1.121 177.439 176.300 0.030 0.000 1.224 52 D CA -0.154 53.843 54.000 -0.004 0.000 0.879 52 D CB 1.114 41.913 40.800 -0.003 0.000 1.057 52 D HN 0.453 nan 8.370 nan 0.000 0.491 53 L N 3.776 125.027 121.223 0.047 0.000 2.191 53 L HA -0.129 4.261 4.340 0.084 0.000 0.212 53 L C 2.506 179.418 176.870 0.071 0.000 1.103 53 L CA 0.783 55.670 54.840 0.079 0.000 0.769 53 L CB -0.198 41.920 42.059 0.099 0.000 0.908 53 L HN 0.402 nan 8.230 nan 0.000 0.438 54 K N 0.071 120.501 120.400 0.051 0.000 2.057 54 K HA -0.158 4.213 4.320 0.084 0.000 0.206 54 K C 1.979 178.598 176.600 0.031 0.000 1.050 54 K CA 1.914 58.225 56.287 0.041 0.000 0.935 54 K CB 0.107 32.626 32.500 0.032 0.000 0.715 54 K HN 0.403 nan 8.250 nan 0.000 0.439 55 T N -4.823 109.746 114.554 0.024 0.000 2.990 55 T HA 0.237 4.638 4.350 0.084 0.000 0.249 55 T C 1.306 176.013 174.700 0.012 0.000 1.039 55 T CA 0.570 62.679 62.100 0.015 0.000 1.036 55 T CB 0.726 69.599 68.868 0.009 0.000 0.994 55 T HN 0.337 nan 8.240 nan 0.000 0.489 56 G N 1.791 110.603 108.800 0.019 0.000 2.176 56 G HA2 -0.242 3.768 3.960 0.084 0.000 0.253 56 G HA3 -0.242 3.768 3.960 0.084 0.000 0.253 56 G C 0.007 174.910 174.900 0.004 0.000 0.979 56 G CA 0.086 45.196 45.100 0.016 0.000 0.641 56 G HN 0.667 nan 8.290 nan 0.000 0.530 57 K N 0.850 121.250 120.400 0.001 0.000 2.401 57 K HA 0.333 4.704 4.320 0.084 0.000 0.278 57 K C 0.471 177.063 176.600 -0.013 0.000 1.018 57 K CA 0.345 56.628 56.287 -0.007 0.000 0.981 57 K CB 0.511 33.007 32.500 -0.007 0.000 0.933 57 K HN 0.266 nan 8.250 nan 0.000 0.477 58 K N 1.412 121.801 120.400 -0.017 0.000 2.123 58 K HA 0.296 4.667 4.320 0.084 0.000 0.259 58 K C -0.654 175.931 176.600 -0.025 0.000 0.960 58 K CA -0.495 55.777 56.287 -0.025 0.000 0.872 58 K CB 1.807 34.292 32.500 -0.024 0.000 1.079 58 K HN 0.386 nan 8.250 nan 0.000 0.440 59 T N 1.103 115.638 114.554 -0.031 0.000 3.050 59 T HA 0.091 4.491 4.350 0.084 0.000 0.310 59 T C -1.229 173.460 174.700 -0.018 0.000 0.978 59 T CA -0.653 61.434 62.100 -0.022 0.000 1.013 59 T CB 1.209 70.066 68.868 -0.020 0.000 1.000 59 T HN 0.389 nan 8.240 nan 0.000 0.447 60 V N 7.017 126.921 119.914 -0.017 0.000 2.405 60 V HA 0.403 4.573 4.120 0.084 0.000 0.264 60 V C 1.118 177.209 176.094 -0.005 0.000 1.048 60 V CA -0.122 62.168 62.300 -0.017 0.000 0.966 60 V CB -0.581 31.225 31.823 -0.028 0.000 1.015 60 V HN 0.884 nan 8.190 nan 0.000 0.477 61 I N 4.133 124.708 120.570 0.008 0.000 2.852 61 I HA 0.331 4.551 4.170 0.084 0.000 0.264 61 I C 0.798 176.919 176.117 0.005 0.000 1.179 61 I CA 0.504 61.816 61.300 0.021 0.000 1.480 61 I CB 0.134 38.169 38.000 0.059 0.000 1.111 61 I HN 0.623 nan 8.210 nan 0.000 0.441 62 C N 1.369 120.654 119.300 -0.026 0.000 2.686 62 C HA 0.502 5.013 4.460 0.084 0.000 0.318 62 C C -0.598 174.327 174.990 -0.109 0.000 1.160 62 C CA -0.779 58.205 59.018 -0.057 0.000 1.396 62 C CB 1.467 29.154 27.740 -0.088 0.000 1.924 62 C HN 0.430 nan 8.230 nan 0.000 0.471 63 K N 5.862 126.195 120.400 -0.110 0.000 2.679 63 K HA 0.362 4.733 4.320 0.084 0.000 0.188 63 K C -2.340 174.148 176.600 -0.187 0.000 1.055 63 K CA -1.061 55.150 56.287 -0.127 0.000 1.006 63 K CB 0.950 33.410 32.500 -0.066 0.000 1.317 63 K HN 0.646 nan 8.250 nan 0.000 0.584 64 P HA -0.043 nan 4.420 nan 0.000 0.264 64 P C -1.152 175.982 177.300 -0.277 0.000 1.193 64 P CA 0.236 62.893 63.100 -0.738 0.000 0.763 64 P CB 0.833 31.907 31.700 -1.044 0.000 0.810 65 E N 1.667 121.863 120.200 -0.006 0.000 2.347 65 E HA 0.488 4.889 4.350 0.084 0.000 0.285 65 E C -1.796 174.953 176.600 0.248 0.000 0.925 65 E CA -1.077 55.385 56.400 0.104 0.000 0.779 65 E CB 1.201 30.940 29.700 0.064 0.000 1.233 65 E HN 0.031 nan 8.360 nan 0.000 0.414 66 V N 3.812 123.849 119.914 0.205 0.000 2.376 66 V HA 0.395 4.566 4.120 0.084 0.000 0.287 66 V C -0.274 175.938 176.094 0.198 0.000 1.015 66 V CA -0.965 61.447 62.300 0.186 0.000 0.834 66 V CB 0.846 32.760 31.823 0.152 0.000 1.001 66 V HN 0.848 nan 8.190 nan 0.000 0.428 67 N N 4.134 122.922 118.700 0.146 0.000 2.776 67 N HA -0.203 4.588 4.740 0.084 0.000 0.249 67 N C 1.137 176.721 175.510 0.124 0.000 1.111 67 N CA 1.573 54.714 53.050 0.151 0.000 0.711 67 N CB -1.244 37.365 38.487 0.203 0.000 1.065 67 N HN 1.487 nan 8.380 nan 0.000 0.556 68 G N -1.892 106.940 108.800 0.053 0.000 2.217 68 G HA2 -0.361 3.650 3.960 0.084 0.000 0.246 68 G HA3 -0.361 3.650 3.960 0.084 0.000 0.246 68 G C -0.172 174.640 174.900 -0.148 0.000 0.990 68 G CA 0.298 45.349 45.100 -0.081 0.000 0.627 68 G HN 0.429 nan 8.290 nan 0.000 0.522 69 Y N 2.005 122.306 120.300 0.002 0.000 2.425 69 Y HA 0.507 5.107 4.550 0.085 0.000 0.347 69 Y C 1.392 177.278 175.900 -0.023 0.000 0.976 69 Y CA 0.001 58.095 58.100 -0.010 0.000 1.190 69 Y CB 1.133 39.590 38.460 -0.004 0.000 1.136 69 Y HN 0.311 nan 8.280 nan 0.000 0.517 70 G N 1.865 110.702 108.800 0.061 0.000 2.483 70 G HA2 0.410 4.421 3.960 0.084 0.000 0.248 70 G HA3 0.410 4.421 3.960 0.084 0.000 0.248 70 G C 0.372 175.257 174.900 -0.024 0.000 1.248 70 G CA -0.211 44.887 45.100 -0.004 0.000 0.838 70 G HN 0.815 nan 8.290 nan 0.000 0.566 71 G N -0.823 107.928 108.800 -0.081 0.000 2.547 71 G HA2 0.505 4.516 3.960 0.084 0.000 0.291 71 G HA3 0.505 4.516 3.960 0.084 0.000 0.291 71 G C -0.206 174.623 174.900 -0.119 0.000 1.211 71 G CA -0.778 44.259 45.100 -0.106 0.000 0.950 71 G HN 0.598 nan 8.290 nan 0.000 0.504 72 I N 2.009 122.511 120.570 -0.114 0.000 2.905 72 I HA 0.204 4.425 4.170 0.084 0.000 0.297 72 I C -2.215 173.855 176.117 -0.078 0.000 1.358 72 I CA -1.621 59.615 61.300 -0.106 0.000 0.975 72 I CB 1.853 39.773 38.000 -0.133 0.000 1.857 72 I HN 0.222 nan 8.210 nan 0.000 0.612 73 P HA 0.052 nan 4.420 nan 0.000 0.266 73 P C 0.319 177.592 177.300 -0.046 0.000 1.215 73 P CA 0.316 63.363 63.100 -0.088 0.000 0.763 73 P CB 1.908 33.532 31.700 -0.127 0.000 0.806 74 A N 3.489 126.297 122.820 -0.020 0.000 2.226 74 A HA 0.526 4.897 4.320 0.084 0.000 0.207 74 A C 0.942 178.546 177.584 0.033 0.000 1.293 74 A CA 0.584 52.636 52.037 0.024 0.000 0.968 74 A CB 0.197 19.232 19.000 0.058 0.000 1.044 74 A HN 0.583 nan 8.150 nan 0.000 0.493 75 G N -1.320 107.485 108.800 0.007 0.000 2.659 75 G HA2 0.513 4.523 3.960 0.084 0.000 0.296 75 G HA3 0.513 4.523 3.960 0.084 0.000 0.296 75 G C -1.114 173.783 174.900 -0.004 0.000 1.369 75 G CA -0.318 44.792 45.100 0.016 0.000 0.937 75 G HN 0.349 nan 8.290 nan 0.000 0.485 76 C N 0.157 119.459 119.300 0.004 0.000 2.994 76 C HA 0.895 5.406 4.460 0.084 0.000 0.304 76 C C -0.897 174.134 174.990 0.069 0.000 1.273 76 C CA -0.932 58.090 59.018 0.006 0.000 1.537 76 C CB 2.121 29.825 27.740 -0.062 0.000 2.001 76 C HN 0.718 nan 8.230 nan 0.000 0.471 77 Q N 0.308 120.199 119.800 0.152 0.000 2.353 77 Q HA 0.371 4.762 4.340 0.084 0.000 0.275 77 Q C -1.261 175.011 176.000 0.455 0.000 1.029 77 Q CA -0.213 55.782 55.803 0.320 0.000 0.848 77 Q CB 2.161 31.056 28.738 0.261 0.000 1.390 77 Q HN 0.933 nan 8.270 nan 0.000 0.401 78 C N 1.638 121.226 119.300 0.480 0.000 2.350 78 C HA 0.429 4.939 4.460 0.084 0.000 0.348 78 C C 0.308 175.574 174.990 0.459 0.000 1.260 78 C CA -0.131 59.129 59.018 0.403 0.000 1.966 78 C CB 0.573 28.482 27.740 0.281 0.000 2.380 78 C HN 0.786 nan 8.230 nan 0.000 0.535 79 D N 1.912 122.566 120.400 0.422 0.000 2.360 79 D HA 0.200 4.891 4.640 0.084 0.000 0.242 79 D C 1.028 177.315 176.300 -0.022 0.000 1.184 79 D CA -0.026 54.115 54.000 0.236 0.000 0.930 79 D CB 0.677 41.756 40.800 0.465 0.000 1.161 79 D HN 0.692 nan 8.370 nan 0.000 0.447 80 R N 0.658 120.994 120.500 -0.274 0.000 2.087 80 R HA -0.000 4.390 4.340 0.084 0.000 0.213 80 R C 0.650 176.835 176.300 -0.192 0.000 1.137 80 R CA 0.373 56.208 56.100 -0.442 0.000 1.022 80 R CB 0.076 29.701 30.300 -1.125 0.000 0.920 80 R HN 0.409 nan 8.270 nan 0.000 0.451 81 D N 0.466 120.802 120.400 -0.108 0.000 2.348 81 D HA 0.073 4.764 4.640 0.084 0.000 0.216 81 D C -0.249 176.073 176.300 0.037 0.000 0.970 81 D CA 0.751 54.741 54.000 -0.016 0.000 0.889 81 D CB 0.661 41.472 40.800 0.017 0.000 0.912 81 D HN 0.286 nan 8.370 nan 0.000 0.524 82 A N 0.163 123.015 122.820 0.054 0.000 2.547 82 A HA 0.291 4.661 4.320 0.084 0.000 0.297 82 A C -0.691 176.937 177.584 0.073 0.000 1.056 82 A CA -0.754 51.324 52.037 0.068 0.000 0.688 82 A CB 0.980 20.031 19.000 0.085 0.000 1.282 82 A HN -0.012 nan 8.150 nan 0.000 0.400 83 N N 2.040 120.776 118.700 0.060 0.000 2.739 83 N HA 0.138 4.928 4.740 0.084 0.000 0.266 83 N C -0.362 175.173 175.510 0.042 0.000 1.168 83 N CA 0.215 53.303 53.050 0.064 0.000 1.055 83 N CB 0.074 38.602 38.487 0.069 0.000 1.393 83 N HN 0.731 nan 8.380 nan 0.000 0.514 84 Q N 1.967 121.797 119.800 0.050 0.000 2.456 84 Q HA 0.468 4.859 4.340 0.084 0.000 0.284 84 Q C -1.424 174.576 176.000 0.001 0.000 1.061 84 Q CA -0.962 54.830 55.803 -0.018 0.000 0.799 84 Q CB 1.548 30.261 28.738 -0.042 0.000 1.445 84 Q HN 0.212 nan 8.270 nan 0.000 0.411 85 L N 1.681 122.833 121.223 -0.117 0.000 2.307 85 L HA 0.527 4.918 4.340 0.084 0.000 0.284 85 L C -1.008 175.781 176.870 -0.136 0.000 1.023 85 L CA -0.753 54.045 54.840 -0.069 0.000 0.810 85 L CB 0.978 42.908 42.059 -0.215 0.000 1.231 85 L HN 0.596 nan 8.230 nan 0.000 0.423 86 F N 2.684 122.674 119.950 0.067 0.000 2.391 86 F HA 0.386 4.963 4.527 0.084 0.000 0.359 86 F C 0.083 175.847 175.800 -0.062 0.000 1.122 86 F CA -0.494 57.513 58.000 0.011 0.000 1.120 86 F CB 1.471 40.484 39.000 0.021 0.000 1.142 86 F HN 0.039 nan 8.300 nan 0.000 0.483 87 V N 3.759 123.667 119.914 -0.011 0.000 2.448 87 V HA 0.627 4.797 4.120 0.084 0.000 0.295 87 V C 0.006 176.064 176.094 -0.059 0.000 1.025 87 V CA -1.122 61.149 62.300 -0.049 0.000 0.859 87 V CB 1.448 33.206 31.823 -0.107 0.000 0.988 87 V HN 0.818 nan 8.190 nan 0.000 0.431 88 A N 3.474 126.265 122.820 -0.048 0.000 2.354 88 A HA 0.525 4.896 4.320 0.084 0.000 0.281 88 A C -0.206 177.343 177.584 -0.059 0.000 1.174 88 A CA -0.153 51.850 52.037 -0.057 0.000 0.828 88 A CB 0.179 19.154 19.000 -0.042 0.000 1.099 88 A HN 0.814 nan 8.150 nan 0.000 0.516 89 D N 3.090 123.449 120.400 -0.069 0.000 2.502 89 D HA 0.296 4.987 4.640 0.084 0.000 0.249 89 D C 0.776 177.057 176.300 -0.032 0.000 1.092 89 D CA -0.528 53.434 54.000 -0.064 0.000 0.839 89 D CB 1.166 41.910 40.800 -0.093 0.000 1.264 89 D HN 0.379 nan 8.370 nan 0.000 0.511 90 M N 2.504 122.104 119.600 -0.001 0.000 2.549 90 M HA -0.048 4.483 4.480 0.084 0.000 0.260 90 M C 1.294 177.657 176.300 0.105 0.000 1.076 90 M CA 0.974 56.320 55.300 0.077 0.000 1.090 90 M CB -0.223 32.463 32.600 0.144 0.000 1.418 90 M HN 0.299 nan 8.290 nan 0.000 0.486 91 R N -0.815 119.694 120.500 0.015 0.000 2.310 91 R HA 0.318 4.709 4.340 0.084 0.000 0.199 91 R C 1.697 177.989 176.300 -0.014 0.000 0.891 91 R CA 0.457 56.567 56.100 0.016 0.000 1.060 91 R CB 0.212 30.493 30.300 -0.031 0.000 1.188 91 R HN 0.353 nan 8.270 nan 0.000 0.607 92 L N -0.437 120.764 121.223 -0.036 0.000 2.693 92 L HA 0.307 4.697 4.340 0.084 0.000 0.235 92 L C 1.118 177.948 176.870 -0.068 0.000 1.127 92 L CA 0.378 55.193 54.840 -0.043 0.000 0.914 92 L CB 0.321 42.362 42.059 -0.031 0.000 1.193 92 L HN 0.302 nan 8.230 nan 0.000 0.502 93 G N 1.102 109.854 108.800 -0.081 0.000 2.596 93 G HA2 -0.271 3.740 3.960 0.084 0.000 0.258 93 G HA3 -0.271 3.740 3.960 0.084 0.000 0.258 93 G C -0.525 174.289 174.900 -0.144 0.000 1.207 93 G CA -0.256 44.765 45.100 -0.131 0.000 0.954 93 G HN 0.030 nan 8.290 nan 0.000 0.551 94 L N 1.356 122.467 121.223 -0.186 0.000 2.296 94 L HA 0.747 5.138 4.340 0.084 0.000 0.286 94 L C -0.258 176.519 176.870 -0.154 0.000 1.023 94 L CA -0.698 54.031 54.840 -0.184 0.000 0.812 94 L CB 0.967 42.852 42.059 -0.290 0.000 1.223 94 L HN 0.545 nan 8.230 nan 0.000 0.421 95 L N 4.928 126.080 121.223 -0.118 0.000 2.333 95 L HA 0.616 5.007 4.340 0.084 0.000 0.269 95 L C -0.746 176.011 176.870 -0.187 0.000 1.010 95 L CA -0.990 53.798 54.840 -0.087 0.000 0.818 95 L CB 2.323 44.351 42.059 -0.052 0.000 1.306 95 L HN 0.229 nan 8.230 nan 0.000 0.430 96 V N 2.720 122.508 119.914 -0.209 0.000 2.350 96 V HA 0.388 4.558 4.120 0.084 0.000 0.285 96 V C -0.239 175.748 176.094 -0.179 0.000 1.014 96 V CA -0.550 61.504 62.300 -0.410 0.000 0.831 96 V CB 1.969 33.481 31.823 -0.519 0.000 1.000 96 V HN 0.422 nan 8.190 nan 0.000 0.433 97 V N 5.182 124.988 119.914 -0.179 0.000 2.417 97 V HA 0.465 4.636 4.120 0.084 0.000 0.291 97 V C -0.085 175.941 176.094 -0.114 0.000 1.024 97 V CA -0.772 61.478 62.300 -0.083 0.000 0.861 97 V CB 1.769 33.526 31.823 -0.110 0.000 0.985 97 V HN 0.768 nan 8.190 nan 0.000 0.436 98 Q N 1.719 121.485 119.800 -0.058 0.000 2.256 98 Q HA 0.263 4.654 4.340 0.084 0.000 0.232 98 Q C 1.472 177.446 176.000 -0.045 0.000 0.965 98 Q CA 0.167 55.940 55.803 -0.051 0.000 0.908 98 Q CB 1.127 29.851 28.738 -0.023 0.000 1.209 98 Q HN 0.965 nan 8.270 nan 0.000 0.489 99 T N -2.474 112.067 114.554 -0.022 0.000 2.962 99 T HA -0.151 4.249 4.350 0.084 0.000 0.270 99 T C 0.865 175.595 174.700 0.050 0.000 1.088 99 T CA 1.358 63.476 62.100 0.029 0.000 1.127 99 T CB -0.083 68.838 68.868 0.088 0.000 0.883 99 T HN 0.611 nan 8.240 nan 0.000 0.493 100 D N 1.146 121.564 120.400 0.030 0.000 2.363 100 D HA 0.172 4.862 4.640 0.084 0.000 0.220 100 D C 1.721 178.040 176.300 0.032 0.000 0.994 100 D CA 0.793 54.812 54.000 0.031 0.000 0.890 100 D CB -0.754 40.058 40.800 0.021 0.000 0.906 100 D HN 0.634 nan 8.370 nan 0.000 0.530 101 G N -0.081 108.738 108.800 0.033 0.000 2.213 101 G HA2 -0.247 3.764 3.960 0.084 0.000 0.226 101 G HA3 -0.247 3.764 3.960 0.084 0.000 0.226 101 G C 0.503 175.457 174.900 0.089 0.000 0.992 101 G CA 0.319 45.446 45.100 0.045 0.000 0.632 101 G HN 0.772 nan 8.290 nan 0.000 0.511 102 T N -0.129 114.467 114.554 0.069 0.000 2.913 102 T HA 0.687 5.088 4.350 0.084 0.000 0.297 102 T C -0.022 174.752 174.700 0.124 0.000 1.029 102 T CA 0.308 62.452 62.100 0.073 0.000 1.104 102 T CB 1.694 70.554 68.868 -0.013 0.000 0.964 102 T HN 1.579 nan 8.240 nan 0.000 0.532 103 F N -1.422 118.483 119.950 -0.075 0.000 2.692 103 F HA 0.907 5.485 4.527 0.085 0.000 0.320 103 F C -1.211 174.533 175.800 -0.093 0.000 1.123 103 F CA -1.318 56.622 58.000 -0.100 0.000 0.961 103 F CB 1.515 40.452 39.000 -0.105 0.000 1.383 103 F HN 0.451 nan 8.300 nan 0.000 0.483 104 E N 0.809 120.926 120.200 -0.139 0.000 2.321 104 E HA 0.162 4.563 4.350 0.084 0.000 0.278 104 E C -1.794 174.791 176.600 -0.025 0.000 0.902 104 E CA -0.633 55.634 56.400 -0.221 0.000 0.758 104 E CB 2.430 32.033 29.700 -0.163 0.000 1.213 104 E HN 0.834 nan 8.360 nan 0.000 0.426 105 E N 4.148 124.329 120.200 -0.031 0.000 2.180 105 E HA 0.095 4.495 4.350 0.084 0.000 0.283 105 E C 0.949 177.503 176.600 -0.076 0.000 1.061 105 E CA -0.351 56.052 56.400 0.004 0.000 0.861 105 E CB 0.489 30.205 29.700 0.026 0.000 1.056 105 E HN 0.364 nan 8.360 nan 0.000 0.407 106 I N 2.968 123.459 120.570 -0.133 0.000 2.202 106 I HA -0.081 4.140 4.170 0.084 0.000 0.242 106 I C 0.959 176.976 176.117 -0.167 0.000 1.091 106 I CA 1.096 62.276 61.300 -0.200 0.000 1.368 106 I CB -0.902 36.847 38.000 -0.417 0.000 1.058 106 I HN 0.460 nan 8.210 nan 0.000 0.410 107 A N 0.241 122.957 122.820 -0.174 0.000 2.427 107 A HA 0.469 4.840 4.320 0.084 0.000 0.298 107 A C 0.617 178.131 177.584 -0.116 0.000 1.036 107 A CA -0.608 51.348 52.037 -0.134 0.000 0.701 107 A CB 1.580 20.482 19.000 -0.164 0.000 1.250 107 A HN -0.035 nan 8.150 nan 0.000 0.412 108 K N 0.749 121.102 120.400 -0.078 0.000 2.242 108 K HA 0.164 4.535 4.320 0.084 0.000 0.200 108 K C 0.110 176.674 176.600 -0.060 0.000 1.050 108 K CA 1.095 57.342 56.287 -0.067 0.000 0.981 108 K CB 0.211 32.682 32.500 -0.048 0.000 0.795 108 K HN 0.690 nan 8.250 nan 0.000 0.477 109 K N 1.194 121.565 120.400 -0.049 0.000 2.482 109 K HA 0.124 4.495 4.320 0.084 0.000 0.257 109 K C -0.982 175.608 176.600 -0.016 0.000 0.969 109 K CA -0.789 55.483 56.287 -0.025 0.000 0.842 109 K CB 1.806 34.302 32.500 -0.007 0.000 1.359 109 K HN -0.071 nan 8.250 nan 0.000 0.441 110 D N -0.584 119.832 120.400 0.027 0.000 2.478 110 D HA -0.004 4.686 4.640 0.084 0.000 0.274 110 D C 0.948 177.285 176.300 0.062 0.000 1.234 110 D CA -0.434 53.608 54.000 0.070 0.000 1.069 110 D CB 0.265 41.191 40.800 0.210 0.000 1.113 110 D HN 0.397 nan 8.370 nan 0.000 0.571 111 S N -1.529 114.215 115.700 0.073 0.000 2.469 111 S HA -0.153 4.368 4.470 0.084 0.000 0.238 111 S C 1.023 175.644 174.600 0.034 0.000 0.998 111 S CA 0.617 58.845 58.200 0.046 0.000 0.957 111 S CB -0.398 62.823 63.200 0.036 0.000 0.764 111 S HN 0.473 nan 8.310 nan 0.000 0.514 112 E N 0.639 120.863 120.200 0.041 0.000 2.463 112 E HA 0.258 4.658 4.350 0.084 0.000 0.193 112 E C 1.314 177.929 176.600 0.024 0.000 1.041 112 E CA 0.428 56.846 56.400 0.028 0.000 0.879 112 E CB 0.093 29.810 29.700 0.028 0.000 0.997 112 E HN 0.670 nan 8.360 nan 0.000 0.478 113 G N 2.097 110.912 108.800 0.026 0.000 2.162 113 G HA2 -0.342 3.669 3.960 0.084 0.000 0.260 113 G HA3 -0.342 3.669 3.960 0.084 0.000 0.260 113 G C 0.406 175.317 174.900 0.018 0.000 0.976 113 G CA 0.238 45.348 45.100 0.017 0.000 0.655 113 G HN 0.211 nan 8.290 nan 0.000 0.533 114 R N 0.273 120.792 120.500 0.032 0.000 2.490 114 R HA 0.402 4.792 4.340 0.084 0.000 0.278 114 R C 0.695 177.016 176.300 0.034 0.000 1.069 114 R CA -0.824 55.297 56.100 0.035 0.000 1.080 114 R CB 0.451 30.784 30.300 0.056 0.000 1.030 114 R HN 0.076 nan 8.270 nan 0.000 0.491 115 R N 1.984 122.495 120.500 0.019 0.000 2.585 115 R HA -0.044 4.347 4.340 0.084 0.000 0.275 115 R C 0.349 176.661 176.300 0.021 0.000 1.018 115 R CA -0.007 56.095 56.100 0.004 0.000 1.072 115 R CB 0.175 30.468 30.300 -0.011 0.000 0.953 115 R HN 0.419 nan 8.270 nan 0.000 0.419 116 M N 2.102 121.688 119.600 -0.023 0.000 2.248 116 M HA 0.016 4.547 4.480 0.084 0.000 0.337 116 M C -0.086 176.202 176.300 -0.021 0.000 1.121 116 M CA 0.906 56.164 55.300 -0.069 0.000 1.155 116 M CB 0.580 33.084 32.600 -0.161 0.000 1.514 116 M HN 0.356 nan 8.290 nan 0.000 0.452 117 Q N 1.667 121.475 119.800 0.013 0.000 2.257 117 Q HA 0.594 4.985 4.340 0.084 0.000 0.262 117 Q C -0.089 175.921 176.000 0.017 0.000 0.997 117 Q CA -0.745 55.105 55.803 0.078 0.000 0.873 117 Q CB 1.413 30.279 28.738 0.213 0.000 1.312 117 Q HN 0.970 nan 8.270 nan 0.000 0.450 118 G N 0.577 109.406 108.800 0.048 0.000 2.380 118 G HA2 0.209 4.220 3.960 0.084 0.000 0.242 118 G HA3 0.209 4.220 3.960 0.084 0.000 0.242 118 G C -0.376 174.529 174.900 0.008 0.000 1.298 118 G CA -0.242 44.880 45.100 0.036 0.000 0.878 118 G HN 0.579 nan 8.290 nan 0.000 0.542 119 C N 1.980 121.263 119.300 -0.028 0.000 2.401 119 C HA 0.484 4.995 4.460 0.084 0.000 0.356 119 C C 1.499 176.461 174.990 -0.045 0.000 1.192 119 C CA -0.734 58.257 59.018 -0.045 0.000 2.028 119 C CB 1.915 29.615 27.740 -0.068 0.000 2.344 119 C HN 0.947 nan 8.230 nan 0.000 0.525 120 N N -0.198 118.464 118.700 -0.064 0.000 2.529 120 N HA 0.082 4.872 4.740 0.084 0.000 0.231 120 N C -0.693 174.813 175.510 -0.007 0.000 1.072 120 N CA 0.520 53.548 53.050 -0.036 0.000 0.854 120 N CB 0.592 39.029 38.487 -0.083 0.000 1.465 120 N HN 0.806 nan 8.380 nan 0.000 0.452 121 D N -0.373 120.016 120.400 -0.019 0.000 2.583 121 D HA 0.438 5.129 4.640 0.084 0.000 0.248 121 D C -1.184 175.108 176.300 -0.014 0.000 1.209 121 D CA -0.278 53.724 54.000 0.002 0.000 0.848 121 D CB 2.271 43.088 40.800 0.028 0.000 1.431 121 D HN 0.320 nan 8.370 nan 0.000 0.436 122 C N 0.147 119.442 119.300 -0.008 0.000 3.173 122 C HA 1.046 5.556 4.460 0.084 0.000 0.310 122 C C -1.131 173.848 174.990 -0.017 0.000 1.306 122 C CA -0.851 58.142 59.018 -0.042 0.000 1.426 122 C CB 0.788 28.454 27.740 -0.124 0.000 1.800 122 C HN 0.708 nan 8.230 nan 0.000 0.470 123 A N 1.039 123.848 122.820 -0.019 0.000 2.429 123 A HA 0.743 5.114 4.320 0.084 0.000 0.289 123 A C -1.172 176.472 177.584 0.100 0.000 1.043 123 A CA -0.219 51.862 52.037 0.074 0.000 0.722 123 A CB 0.582 19.648 19.000 0.110 0.000 1.243 123 A HN 0.836 nan 8.150 nan 0.000 0.415 124 F N 2.186 122.223 119.950 0.144 0.000 2.427 124 F HA 0.338 4.917 4.527 0.087 0.000 0.352 124 F C 0.843 176.710 175.800 0.112 0.000 1.100 124 F CA 0.090 58.108 58.000 0.031 0.000 1.191 124 F CB 1.252 40.239 39.000 -0.022 0.000 1.128 124 F HN 0.766 nan 8.300 nan 0.000 0.533 125 D N 1.760 122.367 120.400 0.345 0.000 2.388 125 D HA 0.066 4.757 4.640 0.084 0.000 0.254 125 D C 0.363 176.823 176.300 0.268 0.000 1.111 125 D CA -0.429 53.799 54.000 0.379 0.000 0.993 125 D CB 0.323 41.383 40.800 0.432 0.000 1.118 125 D HN 0.592 nan 8.370 nan 0.000 0.502 126 Y N -0.894 119.562 120.300 0.259 0.000 2.651 126 Y HA -0.092 4.509 4.550 0.086 0.000 0.296 126 Y C 1.599 177.571 175.900 0.120 0.000 1.150 126 Y CA 0.127 58.285 58.100 0.096 0.000 1.348 126 Y CB 0.225 38.585 38.460 -0.167 0.000 0.983 126 Y HN 0.348 nan 8.280 nan 0.000 0.555 127 E N -0.666 119.661 120.200 0.212 0.000 2.478 127 E HA 0.059 4.460 4.350 0.084 0.000 0.194 127 E C 1.799 178.379 176.600 -0.033 0.000 1.045 127 E CA 0.760 57.226 56.400 0.109 0.000 0.868 127 E CB 0.463 30.230 29.700 0.111 0.000 0.885 127 E HN 0.556 nan 8.360 nan 0.000 0.505 128 G N 1.585 110.198 108.800 -0.313 0.000 2.176 128 G HA2 -0.200 3.810 3.960 0.084 0.000 0.232 128 G HA3 -0.200 3.810 3.960 0.084 0.000 0.232 128 G C 0.141 174.875 174.900 -0.277 0.000 0.986 128 G CA -0.260 44.469 45.100 -0.618 0.000 0.643 128 G HN 0.130 nan 8.290 nan 0.000 0.522 129 N N 0.307 118.911 118.700 -0.159 0.000 2.488 129 N HA 0.465 5.255 4.740 0.084 0.000 0.274 129 N C -0.460 174.893 175.510 -0.262 0.000 1.111 129 N CA -0.187 52.709 53.050 -0.256 0.000 0.974 129 N CB 1.939 40.221 38.487 -0.340 0.000 1.089 129 N HN 0.287 nan 8.380 nan 0.000 0.465 130 L N 3.426 124.403 121.223 -0.410 0.000 2.262 130 L HA 0.411 4.801 4.340 0.084 0.000 0.288 130 L C -1.288 175.302 176.870 -0.468 0.000 1.035 130 L CA -0.651 53.880 54.840 -0.515 0.000 0.820 130 L CB 0.213 41.832 42.059 -0.733 0.000 1.204 130 L HN 0.417 nan 8.230 nan 0.000 0.424 131 W N 6.790 127.984 121.300 -0.177 0.000 2.358 131 W HA 0.571 5.281 4.660 0.084 0.000 0.307 131 W C -0.356 176.089 176.519 -0.125 0.000 1.203 131 W CA -0.235 57.034 57.345 -0.126 0.000 1.279 131 W CB 0.455 29.836 29.460 -0.132 0.000 1.264 131 W HN 0.303 nan 8.180 nan 0.000 0.474 132 I N 3.092 123.712 120.570 0.084 0.000 2.530 132 I HA 0.435 4.655 4.170 0.084 0.000 0.297 132 I C 0.343 176.488 176.117 0.047 0.000 1.011 132 I CA -1.096 60.228 61.300 0.040 0.000 1.107 132 I CB 2.009 40.021 38.000 0.020 0.000 1.285 132 I HN 0.292 nan 8.210 nan 0.000 0.436 133 T N 1.717 116.262 114.554 -0.015 0.000 2.795 133 T HA 0.756 5.157 4.350 0.084 0.000 0.282 133 T C -0.264 174.402 174.700 -0.057 0.000 0.980 133 T CA -0.773 61.277 62.100 -0.083 0.000 1.012 133 T CB 1.633 70.410 68.868 -0.151 0.000 0.936 133 T HN 0.707 nan 8.240 nan 0.000 0.457 134 A N 5.071 127.868 122.820 -0.039 0.000 2.802 134 A HA 0.572 4.942 4.320 0.084 0.000 0.344 134 A C -1.555 175.958 177.584 -0.120 0.000 1.215 134 A CA -1.612 50.428 52.037 0.005 0.000 0.821 134 A CB 0.656 19.821 19.000 0.276 0.000 1.099 134 A HN 0.696 nan 8.150 nan 0.000 0.479 135 P HA 0.005 nan 4.420 nan 0.000 0.225 135 P C 0.821 177.929 177.300 -0.320 0.000 1.156 135 P CA 1.156 63.916 63.100 -0.568 0.000 0.787 135 P CB 0.294 31.120 31.700 -1.457 0.000 0.802 136 A N 0.326 123.082 122.820 -0.108 0.000 2.246 136 A HA 0.573 4.943 4.320 0.084 0.000 0.291 136 A C 1.076 178.792 177.584 0.220 0.000 1.103 136 A CA -0.024 52.051 52.037 0.064 0.000 0.844 136 A CB -0.309 18.774 19.000 0.138 0.000 1.136 136 A HN 0.188 nan 8.150 nan 0.000 0.500 137 G N -0.925 108.023 108.800 0.248 0.000 2.546 137 G HA2 0.430 4.440 3.960 0.084 0.000 0.239 137 G HA3 0.430 4.440 3.960 0.084 0.000 0.239 137 G C -0.165 174.786 174.900 0.086 0.000 1.476 137 G CA -0.535 44.669 45.100 0.172 0.000 1.064 137 G HN 0.809 nan 8.290 nan 0.000 0.561 138 E N -0.424 119.786 120.200 0.016 0.000 2.415 138 E HA 0.224 4.624 4.350 0.084 0.000 0.262 138 E C 0.757 177.363 176.600 0.010 0.000 1.038 138 E CA -0.304 56.101 56.400 0.008 0.000 0.921 138 E CB 1.111 30.796 29.700 -0.026 0.000 0.950 138 E HN 0.379 nan 8.360 nan 0.000 0.438 139 V N 0.091 119.997 119.914 -0.013 0.000 3.287 139 V HA 0.270 4.440 4.120 0.084 0.000 0.306 139 V C 0.561 176.603 176.094 -0.086 0.000 1.103 139 V CA -0.586 61.694 62.300 -0.032 0.000 1.159 139 V CB 0.390 32.176 31.823 -0.062 0.000 1.036 139 V HN 0.757 nan 8.190 nan 0.000 0.487 140 A N 3.266 126.008 122.820 -0.130 0.000 2.507 140 A HA 0.355 4.725 4.320 0.084 0.000 0.235 140 A C -0.553 176.798 177.584 -0.388 0.000 1.070 140 A CA -0.217 51.617 52.037 -0.338 0.000 0.768 140 A CB -0.615 18.150 19.000 -0.392 0.000 1.011 140 A HN 0.954 nan 8.150 nan 0.000 0.502 141 P HA 0.096 nan 4.420 nan 0.000 0.247 141 P C 0.426 177.531 177.300 -0.326 0.000 1.225 141 P CA 0.856 63.450 63.100 -0.844 0.000 0.768 141 P CB -0.336 31.024 31.700 -0.568 0.000 1.020 142 A N 0.886 123.596 122.820 -0.185 0.000 2.483 142 A HA 0.048 4.419 4.320 0.084 0.000 0.238 142 A C 0.116 177.699 177.584 -0.002 0.000 1.070 142 A CA -0.111 51.885 52.037 -0.069 0.000 0.770 142 A CB -0.536 18.431 19.000 -0.055 0.000 1.008 142 A HN 0.092 nan 8.150 nan 0.000 0.497 143 D N 0.308 120.725 120.400 0.028 0.000 2.493 143 D HA 0.047 4.737 4.640 0.084 0.000 0.240 143 D C -0.030 176.335 176.300 0.108 0.000 1.142 143 D CA 0.626 54.673 54.000 0.079 0.000 0.872 143 D CB 0.043 40.871 40.800 0.047 0.000 1.173 143 D HN 0.433 nan 8.370 nan 0.000 0.467 144 Y N 3.455 123.778 120.300 0.038 0.000 2.632 144 Y HA 0.177 4.779 4.550 0.088 0.000 0.329 144 Y C -0.359 175.583 175.900 0.071 0.000 1.174 144 Y CA 0.460 58.592 58.100 0.053 0.000 1.469 144 Y CB 0.367 38.864 38.460 0.063 0.000 1.242 144 Y HN 0.292 nan 8.280 nan 0.000 0.540 145 T N 7.182 121.439 114.554 -0.495 0.000 2.894 145 T HA 0.520 4.920 4.350 0.084 0.000 0.309 145 T C -1.414 173.091 174.700 -0.325 0.000 1.208 145 T CA -1.103 60.785 62.100 -0.354 0.000 1.016 145 T CB 1.585 70.382 68.868 -0.119 0.000 1.192 145 T HN 0.725 nan 8.240 nan 0.000 0.491 146 R N -0.425 120.035 120.500 -0.067 0.000 2.651 146 R HA 0.615 5.006 4.340 0.084 0.000 0.278 146 R C -0.107 176.229 176.300 0.061 0.000 1.010 146 R CA -0.882 55.248 56.100 0.050 0.000 0.896 146 R CB 1.113 31.470 30.300 0.094 0.000 1.211 146 R HN 0.610 nan 8.270 nan 0.000 0.456 147 S N 2.755 118.282 115.700 -0.288 0.000 2.967 147 S HA 0.015 4.536 4.470 0.084 0.000 0.254 147 S C 1.090 175.669 174.600 -0.034 0.000 1.089 147 S CA -0.438 57.409 58.200 -0.587 0.000 1.183 147 S CB -0.091 62.497 63.200 -1.019 0.000 0.848 147 S HN 0.591 nan 8.310 nan 0.000 0.477 148 M N 1.155 120.817 119.600 0.103 0.000 2.229 148 M HA -0.020 4.511 4.480 0.084 0.000 0.264 148 M C 2.005 178.303 176.300 -0.003 0.000 1.063 148 M CA 1.644 56.949 55.300 0.008 0.000 1.114 148 M CB -0.947 31.586 32.600 -0.111 0.000 1.387 148 M HN 0.569 nan 8.290 nan 0.000 0.420 149 Q N -1.151 118.655 119.800 0.011 0.000 2.442 149 Q HA 0.079 4.469 4.340 0.084 0.000 0.228 149 Q C 0.045 176.067 176.000 0.036 0.000 0.902 149 Q CA 0.259 56.078 55.803 0.027 0.000 0.933 149 Q CB 0.818 29.582 28.738 0.044 0.000 1.071 149 Q HN 0.271 nan 8.270 nan 0.000 0.562 150 E N 1.155 121.382 120.200 0.044 0.000 2.212 150 E HA 0.259 4.660 4.350 0.084 0.000 0.270 150 E C -0.776 175.790 176.600 -0.057 0.000 0.956 150 E CA -0.419 56.033 56.400 0.087 0.000 0.825 150 E CB 1.269 31.154 29.700 0.309 0.000 1.167 150 E HN -0.003 nan 8.360 nan 0.000 0.400 151 K N 2.126 122.536 120.400 0.016 0.000 2.222 151 K HA 0.172 4.543 4.320 0.084 0.000 0.243 151 K C -0.056 176.564 176.600 0.034 0.000 1.160 151 K CA -0.087 56.175 56.287 -0.042 0.000 1.090 151 K CB -0.424 32.051 32.500 -0.042 0.000 1.694 151 K HN 0.371 nan 8.250 nan 0.000 0.361 152 F N -2.136 117.822 119.950 0.014 0.000 2.775 152 F HA 0.347 4.932 4.527 0.097 0.000 0.313 152 F C 0.564 176.370 175.800 0.009 0.000 1.121 152 F CA -1.179 56.821 58.000 0.001 0.000 1.206 152 F CB -0.038 38.959 39.000 -0.006 0.000 1.052 152 F HN 0.055 nan 8.300 nan 0.000 0.524 153 G N 0.988 109.683 108.800 -0.175 0.000 2.432 153 G HA2 0.471 4.482 3.960 0.084 0.000 0.257 153 G HA3 0.471 4.482 3.960 0.084 0.000 0.257 153 G C -0.583 174.334 174.900 0.027 0.000 1.238 153 G CA -0.128 44.904 45.100 -0.113 0.000 0.838 153 G HN 0.306 nan 8.290 nan 0.000 0.547 154 S N 0.026 115.714 115.700 -0.019 0.000 2.677 154 S HA 0.697 5.218 4.470 0.084 0.000 0.304 154 S C -0.673 173.809 174.600 -0.196 0.000 1.108 154 S CA -0.649 57.493 58.200 -0.097 0.000 0.944 154 S CB 1.570 64.638 63.200 -0.219 0.000 1.127 154 S HN 0.427 nan 8.310 nan 0.000 0.511 155 I N 1.704 122.093 120.570 -0.300 0.000 2.498 155 I HA 0.471 4.692 4.170 0.084 0.000 0.290 155 I C -1.298 174.605 176.117 -0.357 0.000 1.032 155 I CA -0.550 60.603 61.300 -0.246 0.000 1.073 155 I CB 1.051 38.928 38.000 -0.205 0.000 1.251 155 I HN 0.641 nan 8.210 nan 0.000 0.426 156 Y N 3.554 123.828 120.300 -0.044 0.000 2.630 156 Y HA 0.588 5.189 4.550 0.086 0.000 0.337 156 Y C 0.042 175.876 175.900 -0.110 0.000 1.051 156 Y CA -0.629 57.436 58.100 -0.058 0.000 1.121 156 Y CB 2.149 40.574 38.460 -0.058 0.000 1.299 156 Y HN 0.577 nan 8.280 nan 0.000 0.498 157 C N 2.862 122.146 119.300 -0.027 0.000 2.522 157 C HA 0.488 4.999 4.460 0.084 0.000 0.344 157 C C -1.362 173.487 174.990 -0.234 0.000 1.104 157 C CA -0.898 57.870 59.018 -0.416 0.000 1.317 157 C CB -1.386 25.818 27.740 -0.893 0.000 1.896 157 C HN 0.672 nan 8.230 nan 0.000 0.443 158 F N 7.006 126.739 119.950 -0.361 0.000 2.368 158 F HA 0.450 5.027 4.527 0.083 0.000 0.362 158 F C 1.026 176.656 175.800 -0.285 0.000 1.137 158 F CA -0.134 57.715 58.000 -0.252 0.000 1.161 158 F CB 0.748 39.629 39.000 -0.198 0.000 1.265 158 F HN 0.739 nan 8.300 nan 0.000 0.530 159 T N 0.637 114.816 114.554 -0.624 0.000 2.766 159 T HA 0.128 4.529 4.350 0.084 0.000 0.295 159 T C 1.554 175.897 174.700 -0.596 0.000 1.024 159 T CA 0.068 61.846 62.100 -0.537 0.000 1.018 159 T CB 0.994 69.644 68.868 -0.364 0.000 1.002 159 T HN 0.649 nan 8.240 nan 0.000 0.532 160 T N -1.371 112.970 114.554 -0.354 0.000 2.881 160 T HA -0.137 4.263 4.350 0.084 0.000 0.270 160 T C 1.104 175.669 174.700 -0.225 0.000 1.068 160 T CA 1.216 63.166 62.100 -0.249 0.000 1.131 160 T CB -0.587 68.195 68.868 -0.144 0.000 0.871 160 T HN 0.836 nan 8.240 nan 0.000 0.479 161 D N 0.992 121.253 120.400 -0.233 0.000 2.370 161 D HA 0.234 4.925 4.640 0.084 0.000 0.230 161 D C 1.407 177.592 176.300 -0.192 0.000 1.143 161 D CA 0.220 54.122 54.000 -0.164 0.000 0.834 161 D CB -0.768 39.965 40.800 -0.112 0.000 0.944 161 D HN 0.580 nan 8.370 nan 0.000 0.504 162 G N 0.745 109.326 108.800 -0.364 0.000 2.160 162 G HA2 -0.266 3.745 3.960 0.084 0.000 0.251 162 G HA3 -0.266 3.745 3.960 0.084 0.000 0.251 162 G C -0.137 174.649 174.900 -0.189 0.000 1.008 162 G CA -0.170 44.716 45.100 -0.356 0.000 0.724 162 G HN 0.375 nan 8.290 nan 0.000 0.514 163 Q N -0.810 118.826 119.800 -0.273 0.000 2.278 163 Q HA 0.578 4.969 4.340 0.084 0.000 0.257 163 Q C 0.189 176.217 176.000 0.046 0.000 0.928 163 Q CA -0.760 55.003 55.803 -0.067 0.000 0.932 163 Q CB 1.537 30.223 28.738 -0.087 0.000 1.221 163 Q HN 0.341 nan 8.270 nan 0.000 0.434 164 M N 4.471 124.188 119.600 0.195 0.000 2.664 164 M HA 0.314 4.845 4.480 0.084 0.000 0.332 164 M C -1.287 175.113 176.300 0.166 0.000 1.354 164 M CA 0.057 55.490 55.300 0.223 0.000 1.399 164 M CB -0.281 32.382 32.600 0.106 0.000 1.224 164 M HN 0.476 nan 8.290 nan 0.000 0.479 165 I N 3.196 123.844 120.570 0.129 0.000 2.315 165 I HA 0.236 4.456 4.170 0.084 0.000 0.291 165 I C 0.190 176.381 176.117 0.125 0.000 1.006 165 I CA -0.600 60.757 61.300 0.095 0.000 1.265 165 I CB 1.320 39.310 38.000 -0.016 0.000 1.387 165 I HN 0.560 nan 8.210 nan 0.000 0.475 166 Q N 5.308 125.154 119.800 0.076 0.000 2.296 166 Q HA 0.125 4.515 4.340 0.084 0.000 0.263 166 Q C 0.709 176.611 176.000 -0.163 0.000 1.026 166 Q CA -0.310 55.349 55.803 -0.239 0.000 0.912 166 Q CB 1.154 29.721 28.738 -0.286 0.000 1.198 166 Q HN 0.757 nan 8.270 nan 0.000 0.407 167 V N 0.141 119.951 119.914 -0.175 0.000 3.590 167 V HA 0.323 4.494 4.120 0.084 0.000 0.265 167 V C 0.168 176.194 176.094 -0.113 0.000 1.239 167 V CA 0.438 62.678 62.300 -0.100 0.000 1.117 167 V CB 0.340 32.150 31.823 -0.022 0.000 0.818 167 V HN 0.697 nan 8.190 nan 0.000 0.451 168 D N -2.205 118.116 120.400 -0.133 0.000 2.742 168 D HA 0.548 5.238 4.640 0.084 0.000 0.262 168 D C -0.783 175.502 176.300 -0.025 0.000 1.240 168 D CA 0.446 54.424 54.000 -0.037 0.000 0.752 168 D CB 1.987 42.836 40.800 0.081 0.000 1.290 168 D HN 0.160 nan 8.370 nan 0.000 0.420 169 T N -0.604 113.962 114.554 0.020 0.000 2.626 169 T HA 0.647 5.047 4.350 0.084 0.000 0.299 169 T C -0.994 173.679 174.700 -0.046 0.000 1.181 169 T CA 0.956 63.074 62.100 0.030 0.000 1.053 169 T CB 0.473 69.326 68.868 -0.026 0.000 1.566 169 T HN 1.433 nan 8.240 nan 0.000 0.486 170 A N 0.149 122.944 122.820 -0.040 0.000 2.930 170 A HA -0.067 4.303 4.320 0.084 0.000 0.273 170 A C -0.222 177.202 177.584 -0.266 0.000 1.435 170 A CA 0.858 52.817 52.037 -0.130 0.000 0.780 170 A CB -2.747 16.146 19.000 -0.180 0.000 1.034 170 A HN 0.587 nan 8.150 nan 0.000 0.562 171 F N -0.685 119.164 119.950 -0.170 0.000 2.425 171 F HA 0.516 5.092 4.527 0.081 0.000 0.331 171 F C 1.025 176.733 175.800 -0.153 0.000 1.085 171 F CA -0.007 57.881 58.000 -0.186 0.000 1.028 171 F CB 1.370 40.254 39.000 -0.194 0.000 1.177 171 F HN 0.342 nan 8.300 nan 0.000 0.487 172 Q N 3.840 123.718 119.800 0.130 0.000 2.673 172 Q HA 0.228 4.619 4.340 0.084 0.000 0.224 172 Q C -1.139 174.980 176.000 0.198 0.000 1.226 172 Q CA -0.462 55.389 55.803 0.081 0.000 1.019 172 Q CB -0.228 28.559 28.738 0.082 0.000 1.312 172 Q HN 0.684 nan 8.270 nan 0.000 0.566 173 F N 2.788 122.695 119.950 -0.071 0.000 2.494 173 F HA -0.159 4.411 4.527 0.071 0.000 0.419 173 F C -2.340 173.446 175.800 -0.024 0.000 1.145 173 F CA -0.443 57.517 58.000 -0.065 0.000 1.347 173 F CB -0.188 38.779 39.000 -0.055 0.000 1.973 173 F HN 0.431 nan 8.300 nan 0.000 0.778 174 P HA 0.101 nan 4.420 nan 0.000 0.271 174 P C -0.337 176.830 177.300 -0.220 0.000 1.216 174 P CA 0.224 63.178 63.100 -0.242 0.000 0.771 174 P CB 1.531 32.954 31.700 -0.462 0.000 0.864 175 N N 2.003 120.669 118.700 -0.057 0.000 2.599 175 N HA 0.164 4.955 4.740 0.084 0.000 0.147 175 N C 0.592 176.106 175.510 0.006 0.000 1.447 175 N CA 0.120 53.184 53.050 0.024 0.000 1.107 175 N CB -0.249 38.364 38.487 0.211 0.000 1.169 175 N HN 0.414 nan 8.380 nan 0.000 0.388 176 G N 1.015 109.842 108.800 0.045 0.000 2.544 176 G HA2 0.427 4.437 3.960 0.084 0.000 0.242 176 G HA3 0.427 4.437 3.960 0.084 0.000 0.242 176 G C -0.454 174.429 174.900 -0.029 0.000 1.247 176 G CA -0.032 45.083 45.100 0.025 0.000 0.840 176 G HN 0.466 nan 8.290 nan 0.000 0.578 177 I N 0.129 120.679 120.570 -0.033 0.000 2.841 177 I HA 0.684 4.904 4.170 0.084 0.000 0.298 177 I C -0.631 175.447 176.117 -0.065 0.000 1.304 177 I CA -0.829 60.430 61.300 -0.067 0.000 1.019 177 I CB 2.066 40.038 38.000 -0.046 0.000 1.282 177 I HN 0.829 nan 8.210 nan 0.000 0.432 178 A N 5.686 128.433 122.820 -0.123 0.000 2.606 178 A HA 0.804 5.175 4.320 0.084 0.000 0.293 178 A C -1.986 175.551 177.584 -0.080 0.000 1.082 178 A CA -0.525 51.464 52.037 -0.081 0.000 0.685 178 A CB 1.947 20.793 19.000 -0.258 0.000 1.284 178 A HN 0.407 nan 8.150 nan 0.000 0.408 179 V N 1.427 121.336 119.914 -0.008 0.000 2.495 179 V HA 0.567 4.738 4.120 0.084 0.000 0.298 179 V C 0.254 176.128 176.094 -0.366 0.000 1.031 179 V CA -0.620 61.508 62.300 -0.286 0.000 0.871 179 V CB 1.582 33.153 31.823 -0.421 0.000 0.988 179 V HN 0.902 nan 8.190 nan 0.000 0.432 180 R N 3.785 123.943 120.500 -0.569 0.000 2.265 180 R HA 0.450 4.840 4.340 0.084 0.000 0.319 180 R C -0.777 175.128 176.300 -0.659 0.000 1.006 180 R CA -0.470 55.160 56.100 -0.782 0.000 0.880 180 R CB 0.599 30.428 30.300 -0.785 0.000 1.077 180 R HN 0.821 nan 8.270 nan 0.000 0.454 181 H N 3.552 122.491 119.070 -0.218 0.000 2.651 181 H HA 0.305 4.912 4.556 0.086 0.000 0.353 181 H C 0.290 175.745 175.328 0.211 0.000 1.178 181 H CA -0.790 55.282 56.048 0.039 0.000 1.224 181 H CB 1.530 31.243 29.762 -0.082 0.000 1.702 181 H HN 0.341 nan 8.280 nan 0.000 0.550 182 M N 1.144 120.918 119.600 0.290 0.000 2.197 182 M HA 0.027 4.558 4.480 0.084 0.000 0.305 182 M C 1.352 177.716 176.300 0.106 0.000 1.162 182 M CA -0.333 54.992 55.300 0.042 0.000 1.099 182 M CB 0.322 32.849 32.600 -0.122 0.000 1.430 182 M HN 0.532 nan 8.290 nan 0.000 0.481 183 N N 1.635 120.364 118.700 0.049 0.000 2.149 183 N HA -0.168 4.623 4.740 0.084 0.000 0.188 183 N C 0.771 176.322 175.510 0.068 0.000 1.019 183 N CA 1.429 54.517 53.050 0.063 0.000 0.857 183 N CB -0.349 38.159 38.487 0.036 0.000 0.997 183 N HN 0.584 nan 8.380 nan 0.000 0.426 184 D N -1.031 119.399 120.400 0.050 0.000 2.363 184 D HA 0.067 4.758 4.640 0.084 0.000 0.226 184 D C 1.194 177.538 176.300 0.073 0.000 1.020 184 D CA 0.765 54.792 54.000 0.047 0.000 0.892 184 D CB -0.394 40.420 40.800 0.023 0.000 0.900 184 D HN 0.287 nan 8.370 nan 0.000 0.531 185 G N 0.485 109.367 108.800 0.137 0.000 2.176 185 G HA2 -0.307 3.704 3.960 0.084 0.000 0.232 185 G HA3 -0.307 3.704 3.960 0.084 0.000 0.232 185 G C 0.287 175.360 174.900 0.289 0.000 0.986 185 G CA -0.065 45.173 45.100 0.230 0.000 0.643 185 G HN 0.582 nan 8.290 nan 0.000 0.522 186 R N 1.456 122.083 120.500 0.212 0.000 2.370 186 R HA 0.429 4.820 4.340 0.084 0.000 0.309 186 R C -2.449 174.039 176.300 0.313 0.000 1.059 186 R CA -1.346 54.881 56.100 0.213 0.000 0.981 186 R CB 0.486 30.845 30.300 0.097 0.000 0.972 186 R HN 0.082 nan 8.270 nan 0.000 0.437 187 P HA 0.035 nan 4.420 nan 0.000 0.276 187 P C -1.163 176.224 177.300 0.145 0.000 1.235 187 P CA 0.193 63.384 63.100 0.152 0.000 0.772 187 P CB 0.363 32.141 31.700 0.132 0.000 0.871 188 Y N 1.167 121.358 120.300 -0.181 0.000 2.648 188 Y HA 0.425 5.028 4.550 0.087 0.000 0.270 188 Y C -0.327 175.468 175.900 -0.174 0.000 1.043 188 Y CA -0.240 57.781 58.100 -0.131 0.000 1.238 188 Y CB 0.253 38.672 38.460 -0.068 0.000 1.385 188 Y HN 0.277 nan 8.280 nan 0.000 0.569 189 Q N 1.540 120.956 119.800 -0.640 0.000 2.284 189 Q HA 0.521 4.911 4.340 0.084 0.000 0.269 189 Q C -2.463 173.206 176.000 -0.551 0.000 1.026 189 Q CA -1.018 54.422 55.803 -0.604 0.000 0.831 189 Q CB 2.647 30.919 28.738 -0.777 0.000 1.322 189 Q HN 0.394 nan 8.270 nan 0.000 0.419 190 L N 5.168 126.118 121.223 -0.456 0.000 2.296 190 L HA 0.611 5.002 4.340 0.084 0.000 0.286 190 L C -1.485 175.212 176.870 -0.289 0.000 1.023 190 L CA -0.220 54.346 54.840 -0.457 0.000 0.812 190 L CB 1.381 43.078 42.059 -0.603 0.000 1.223 190 L HN 0.664 nan 8.230 nan 0.000 0.421 191 I N 5.625 126.002 120.570 -0.322 0.000 2.404 191 I HA 0.496 4.717 4.170 0.084 0.000 0.293 191 I C -0.902 175.099 176.117 -0.193 0.000 0.992 191 I CA -0.833 60.263 61.300 -0.339 0.000 1.149 191 I CB 1.877 39.505 38.000 -0.620 0.000 1.315 191 I HN 0.258 nan 8.210 nan 0.000 0.446 192 V N 5.207 125.078 119.914 -0.072 0.000 2.588 192 V HA 0.592 4.763 4.120 0.084 0.000 0.304 192 V C 0.149 176.268 176.094 0.042 0.000 1.042 192 V CA -0.694 61.575 62.300 -0.052 0.000 0.877 192 V CB 1.790 33.544 31.823 -0.115 0.000 0.996 192 V HN 0.824 nan 8.190 nan 0.000 0.425 193 A N 3.257 126.084 122.820 0.011 0.000 2.331 193 A HA 0.655 5.026 4.320 0.084 0.000 0.283 193 A C -0.024 177.651 177.584 0.151 0.000 1.142 193 A CA -0.323 51.769 52.037 0.091 0.000 0.812 193 A CB 0.481 19.524 19.000 0.072 0.000 1.074 193 A HN 0.880 nan 8.150 nan 0.000 0.497 194 E N 2.599 122.968 120.200 0.281 0.000 2.183 194 E HA 0.259 4.660 4.350 0.084 0.000 0.250 194 E C 0.424 177.179 176.600 0.260 0.000 0.901 194 E CA -0.305 56.299 56.400 0.339 0.000 0.741 194 E CB 0.515 30.583 29.700 0.614 0.000 1.182 194 E HN 0.776 nan 8.360 nan 0.000 0.425 195 T N 4.342 119.042 114.554 0.242 0.000 2.469 195 T HA -0.159 4.242 4.350 0.084 0.000 0.254 195 T C -0.979 173.776 174.700 0.091 0.000 1.214 195 T CA 1.732 63.929 62.100 0.163 0.000 1.202 195 T CB -1.023 67.922 68.868 0.129 0.000 0.864 195 T HN 0.530 nan 8.240 nan 0.000 0.408 196 P HA -0.106 nan 4.420 nan 0.000 0.219 196 P C 1.504 178.827 177.300 0.038 0.000 1.146 196 P CA 1.719 64.827 63.100 0.015 0.000 0.808 196 P CB -0.551 31.149 31.700 -0.001 0.000 0.779 197 T N -4.425 110.188 114.554 0.100 0.000 3.113 197 T HA 0.075 4.476 4.350 0.084 0.000 0.256 197 T C 0.877 175.626 174.700 0.082 0.000 1.131 197 T CA 0.004 62.170 62.100 0.109 0.000 1.074 197 T CB -0.665 68.321 68.868 0.195 0.000 0.944 197 T HN -0.073 nan 8.240 nan 0.000 0.516 198 K N 0.471 120.914 120.400 0.072 0.000 3.129 198 K HA -0.116 4.255 4.320 0.084 0.000 0.273 198 K C -0.569 176.064 176.600 0.055 0.000 1.123 198 K CA 0.822 57.147 56.287 0.064 0.000 0.800 198 K CB -1.946 30.579 32.500 0.041 0.000 1.238 198 K HN 0.610 nan 8.250 nan 0.000 0.492 199 K N 0.086 120.503 120.400 0.028 0.000 2.385 199 K HA 0.642 5.012 4.320 0.084 0.000 0.248 199 K C -0.032 176.495 176.600 -0.122 0.000 0.955 199 K CA -0.882 55.311 56.287 -0.156 0.000 0.816 199 K CB 1.783 34.079 32.500 -0.339 0.000 1.250 199 K HN -0.053 nan 8.250 nan 0.000 0.434 200 L N 2.052 123.110 121.223 -0.275 0.000 2.349 200 L HA 0.473 4.864 4.340 0.084 0.000 0.278 200 L C -1.269 175.493 176.870 -0.179 0.000 0.996 200 L CA -0.761 54.008 54.840 -0.118 0.000 0.825 200 L CB 0.948 42.945 42.059 -0.104 0.000 1.243 200 L HN 0.512 nan 8.230 nan 0.000 0.412 201 W N 1.850 123.143 121.300 -0.012 0.000 2.516 201 W HA 0.612 5.274 4.660 0.005 0.000 0.343 201 W C 0.296 176.731 176.519 -0.140 0.000 1.094 201 W CA -0.277 57.046 57.345 -0.036 0.000 1.250 201 W CB 1.996 31.499 29.460 0.073 0.000 1.308 201 W HN 0.451 nan 8.180 nan 0.000 0.588 202 S N 0.951 116.669 115.700 0.029 0.000 2.599 202 S HA 0.803 5.324 4.470 0.084 0.000 0.287 202 S C -1.552 172.900 174.600 -0.246 0.000 1.105 202 S CA -0.805 57.315 58.200 -0.133 0.000 0.899 202 S CB 1.653 64.736 63.200 -0.195 0.000 1.100 202 S HN 0.428 nan 8.310 nan 0.000 0.482 203 Y N -0.581 119.649 120.300 -0.116 0.000 2.615 203 Y HA 0.479 5.080 4.550 0.086 0.000 0.341 203 Y C -0.799 175.003 175.900 -0.163 0.000 1.089 203 Y CA -1.074 56.968 58.100 -0.097 0.000 1.049 203 Y CB 1.560 39.948 38.460 -0.120 0.000 1.296 203 Y HN 0.578 nan 8.280 nan 0.000 0.470 204 D N 2.108 122.555 120.400 0.079 0.000 2.274 204 D HA 0.325 5.015 4.640 0.084 0.000 0.239 204 D C -0.464 175.824 176.300 -0.020 0.000 1.104 204 D CA -0.011 53.994 54.000 0.009 0.000 0.840 204 D CB 1.315 42.149 40.800 0.056 0.000 1.100 204 D HN 0.380 nan 8.370 nan 0.000 0.477 205 I N 3.642 124.154 120.570 -0.098 0.000 2.347 205 I HA -0.010 4.211 4.170 0.084 0.000 0.294 205 I C 1.630 177.760 176.117 0.021 0.000 1.090 205 I CA -0.187 61.047 61.300 -0.110 0.000 1.314 205 I CB 0.672 38.533 38.000 -0.232 0.000 1.423 205 I HN 0.006 nan 8.210 nan 0.000 0.503 206 K N 4.458 124.889 120.400 0.052 0.000 2.314 206 K HA 0.284 4.654 4.320 0.084 0.000 0.198 206 K C 0.728 177.377 176.600 0.082 0.000 1.045 206 K CA 0.106 56.434 56.287 0.068 0.000 0.988 206 K CB 0.574 33.111 32.500 0.061 0.000 0.783 206 K HN 0.835 nan 8.250 nan 0.000 0.484 207 G N 0.737 109.606 108.800 0.115 0.000 2.320 207 G HA2 0.203 4.214 3.960 0.084 0.000 0.296 207 G HA3 0.203 4.214 3.960 0.084 0.000 0.296 207 G C -3.179 171.832 174.900 0.186 0.000 1.306 207 G CA -1.014 44.160 45.100 0.123 0.000 0.836 207 G HN -0.298 nan 8.290 nan 0.000 0.517 208 P HA 0.355 nan 4.420 nan 0.000 0.262 208 P C 0.657 177.952 177.300 -0.009 0.000 1.199 208 P CA 1.758 64.885 63.100 0.045 0.000 0.763 208 P CB 1.066 32.743 31.700 -0.038 0.000 0.790 209 A N 2.705 125.452 122.820 -0.121 0.000 2.826 209 A HA -0.210 4.160 4.320 0.084 0.000 0.274 209 A C 0.186 177.837 177.584 0.112 0.000 1.443 209 A CA 1.100 53.054 52.037 -0.138 0.000 0.833 209 A CB -1.901 16.979 19.000 -0.199 0.000 1.023 209 A HN 0.441 nan 8.150 nan 0.000 0.600 210 K N 0.491 121.041 120.400 0.250 0.000 2.572 210 K HA 0.614 4.985 4.320 0.084 0.000 0.244 210 K C -0.253 176.427 176.600 0.134 0.000 0.965 210 K CA -0.026 56.349 56.287 0.147 0.000 0.943 210 K CB 0.694 33.251 32.500 0.095 0.000 1.154 210 K HN 0.858 nan 8.250 nan 0.000 0.447 211 I N -1.368 119.243 120.570 0.068 0.000 2.603 211 I HA 0.574 4.794 4.170 0.084 0.000 0.300 211 I C -0.347 175.813 176.117 0.072 0.000 1.017 211 I CA -0.785 60.509 61.300 -0.010 0.000 1.098 211 I CB 2.198 40.042 38.000 -0.259 0.000 1.279 211 I HN 0.280 nan 8.210 nan 0.000 0.437 212 E N 2.514 122.797 120.200 0.140 0.000 2.446 212 E HA 0.401 4.802 4.350 0.084 0.000 0.276 212 E C -1.341 175.372 176.600 0.188 0.000 0.969 212 E CA -1.232 55.264 56.400 0.159 0.000 0.800 212 E CB 1.947 31.703 29.700 0.093 0.000 1.341 212 E HN 0.794 nan 8.360 nan 0.000 0.460 213 N N 1.608 120.386 118.700 0.129 0.000 2.608 213 N HA -0.209 4.582 4.740 0.084 0.000 0.273 213 N C -0.918 174.594 175.510 0.004 0.000 1.133 213 N CA 0.407 53.499 53.050 0.071 0.000 0.726 213 N CB -0.696 37.825 38.487 0.058 0.000 0.890 213 N HN 0.322 nan 8.380 nan 0.000 0.548 214 K N 1.941 122.308 120.400 -0.055 0.000 2.412 214 K HA 0.168 4.538 4.320 0.084 0.000 0.281 214 K C -0.195 176.380 176.600 -0.042 0.000 1.027 214 K CA 0.200 56.300 56.287 -0.310 0.000 0.989 214 K CB 0.625 32.977 32.500 -0.247 0.000 0.935 214 K HN 0.356 nan 8.250 nan 0.000 0.475 215 K N 3.120 123.533 120.400 0.022 0.000 2.546 215 K HA 0.182 4.553 4.320 0.084 0.000 0.264 215 K C -1.478 175.129 176.600 0.012 0.000 0.937 215 K CA -0.830 55.506 56.287 0.082 0.000 0.833 215 K CB 1.841 34.358 32.500 0.027 0.000 1.378 215 K HN 0.336 nan 8.250 nan 0.000 0.432 216 V N 4.868 124.616 119.914 -0.276 0.000 2.397 216 V HA 0.026 4.197 4.120 0.084 0.000 0.262 216 V C 0.573 176.461 176.094 -0.344 0.000 1.047 216 V CA 0.007 61.901 62.300 -0.678 0.000 1.003 216 V CB 0.153 31.527 31.823 -0.748 0.000 1.037 216 V HN 0.872 nan 8.190 nan 0.000 0.480 217 W N 4.993 126.016 121.300 -0.462 0.000 2.481 217 W HA 0.375 5.080 4.660 0.075 0.000 0.293 217 W C 1.083 177.364 176.519 -0.397 0.000 1.201 217 W CA 0.946 58.089 57.345 -0.337 0.000 1.328 217 W CB 0.276 29.578 29.460 -0.262 0.000 1.112 217 W HN 0.598 nan 8.180 nan 0.000 0.546 218 G N -0.745 107.795 108.800 -0.433 0.000 2.672 218 G HA2 0.417 4.428 3.960 0.084 0.000 0.292 218 G HA3 0.417 4.428 3.960 0.084 0.000 0.292 218 G C -2.038 172.517 174.900 -0.575 0.000 1.375 218 G CA -0.737 43.984 45.100 -0.632 0.000 0.890 218 G HN 0.052 nan 8.290 nan 0.000 0.476 219 H N 0.376 119.456 119.070 0.018 0.000 2.505 219 H HA 0.399 4.997 4.556 0.070 0.000 0.338 219 H C -0.665 174.793 175.328 0.217 0.000 1.057 219 H CA -0.365 55.716 56.048 0.054 0.000 1.202 219 H CB 2.217 31.982 29.762 0.004 0.000 1.466 219 H HN 0.150 nan 8.280 nan 0.000 0.499 220 I N 5.668 126.388 120.570 0.249 0.000 2.371 220 I HA 0.159 4.379 4.170 0.084 0.000 0.290 220 I C -1.923 174.294 176.117 0.167 0.000 1.028 220 I CA -1.921 59.527 61.300 0.246 0.000 1.345 220 I CB 0.767 38.889 38.000 0.202 0.000 1.407 220 I HN 0.342 nan 8.210 nan 0.000 0.501 221 P HA 0.427 nan 4.420 nan 0.000 0.272 221 P C -0.128 177.265 177.300 0.154 0.000 1.230 221 P CA 0.028 63.178 63.100 0.083 0.000 0.788 221 P CB 0.624 32.325 31.700 0.003 0.000 0.949 222 G N 0.581 109.450 108.800 0.114 0.000 2.663 222 G HA2 0.011 4.022 3.960 0.084 0.000 0.686 222 G HA3 0.011 4.022 3.960 0.084 0.000 0.686 222 G C 0.129 175.040 174.900 0.019 0.000 1.246 222 G CA -0.110 45.103 45.100 0.189 0.000 0.795 222 G HN 0.673 nan 8.290 nan 0.000 0.627 223 T N -2.146 112.430 114.554 0.036 0.000 3.145 223 T HA 0.370 4.771 4.350 0.084 0.000 0.281 223 T C 0.857 175.521 174.700 -0.060 0.000 1.003 223 T CA 0.753 62.822 62.100 -0.051 0.000 0.901 223 T CB -0.270 68.596 68.868 -0.003 0.000 1.112 223 T HN 1.403 nan 8.240 nan 0.000 0.535 224 H N 0.540 119.629 119.070 0.031 0.000 2.671 224 H HA 0.411 5.027 4.556 0.099 0.000 0.372 224 H C -0.426 174.929 175.328 0.044 0.000 1.227 224 H CA -0.301 55.769 56.048 0.037 0.000 1.426 224 H CB 0.567 30.356 29.762 0.046 0.000 1.480 224 H HN 0.049 nan 8.280 nan 0.000 0.611 225 E N 0.432 120.702 120.200 0.117 0.000 2.360 225 E HA 0.337 4.737 4.350 0.084 0.000 0.269 225 E C 0.843 177.531 176.600 0.147 0.000 1.022 225 E CA 0.878 57.312 56.400 0.056 0.000 0.887 225 E CB 1.130 30.871 29.700 0.067 0.000 0.990 225 E HN 0.920 nan 8.360 nan 0.000 0.426 226 G N 1.266 110.086 108.800 0.034 0.000 2.341 226 G HA2 0.289 4.299 3.960 0.084 0.000 0.196 226 G HA3 0.289 4.299 3.960 0.084 0.000 0.196 226 G C 0.074 174.998 174.900 0.041 0.000 1.231 226 G CA -0.033 45.123 45.100 0.093 0.000 1.155 226 G HN 1.007 nan 8.290 nan 0.000 0.529 227 G N -1.548 107.374 108.800 0.203 0.000 2.334 227 G HA2 0.608 4.619 3.960 0.084 0.000 0.249 227 G HA3 0.608 4.619 3.960 0.084 0.000 0.249 227 G C 0.194 175.230 174.900 0.226 0.000 1.327 227 G CA 1.084 46.297 45.100 0.187 0.000 0.979 227 G HN 2.461 nan 8.290 nan 0.000 0.471 228 A N 0.023 122.955 122.820 0.187 0.000 2.524 228 A HA 0.505 4.875 4.320 0.084 0.000 0.250 228 A C 0.662 178.349 177.584 0.171 0.000 1.078 228 A CA 1.606 53.751 52.037 0.181 0.000 0.761 228 A CB 0.314 19.404 19.000 0.149 0.000 1.012 228 A HN 0.790 nan 8.150 nan 0.000 0.500 229 D N 1.845 122.350 120.400 0.176 0.000 3.168 229 D HA 0.328 5.019 4.640 0.084 0.000 0.219 229 D C 1.047 177.432 176.300 0.141 0.000 1.310 229 D CA 0.861 54.964 54.000 0.171 0.000 1.348 229 D CB 0.022 40.943 40.800 0.201 0.000 0.925 229 D HN 0.655 nan 8.370 nan 0.000 0.185 230 G N 0.384 109.269 108.800 0.142 0.000 2.507 230 G HA2 0.553 4.563 3.960 0.084 0.000 0.271 230 G HA3 0.553 4.563 3.960 0.084 0.000 0.271 230 G C 0.084 175.043 174.900 0.099 0.000 1.189 230 G CA -0.124 45.051 45.100 0.124 0.000 0.859 230 G HN 0.484 nan 8.290 nan 0.000 0.542 231 M N -0.283 119.359 119.600 0.070 0.000 2.644 231 M HA 0.768 5.299 4.480 0.084 0.000 0.273 231 M C -2.166 174.138 176.300 0.007 0.000 1.253 231 M CA -1.001 54.304 55.300 0.009 0.000 0.852 231 M CB 2.912 35.460 32.600 -0.086 0.000 1.708 231 M HN 0.359 nan 8.290 nan 0.000 0.471 232 D N 0.295 120.662 120.400 -0.055 0.000 2.720 232 D HA 0.477 5.168 4.640 0.084 0.000 0.239 232 D C -2.054 174.222 176.300 -0.041 0.000 1.218 232 D CA -0.227 53.781 54.000 0.014 0.000 0.748 232 D CB 2.075 43.007 40.800 0.220 0.000 1.387 232 D HN 0.607 nan 8.370 nan 0.000 0.438 233 F N 1.142 121.171 119.950 0.133 0.000 2.397 233 F HA 0.262 4.840 4.527 0.086 0.000 0.331 233 F C 1.168 176.992 175.800 0.040 0.000 1.090 233 F CA -0.568 57.494 58.000 0.105 0.000 1.065 233 F CB 1.113 40.148 39.000 0.059 0.000 1.184 233 F HN 0.165 nan 8.300 nan 0.000 0.499 234 D N 0.116 120.689 120.400 0.287 0.000 2.466 234 D HA 0.084 4.775 4.640 0.084 0.000 0.262 234 D C 0.752 177.088 176.300 0.059 0.000 1.177 234 D CA -0.560 53.457 54.000 0.029 0.000 1.035 234 D CB 0.171 41.207 40.800 0.394 0.000 1.105 234 D HN 0.736 nan 8.370 nan 0.000 0.551 235 E N -0.887 119.309 120.200 -0.008 0.000 2.331 235 E HA -0.220 4.181 4.350 0.084 0.000 0.199 235 E C 0.064 176.710 176.600 0.078 0.000 1.008 235 E CA 1.071 57.486 56.400 0.026 0.000 0.843 235 E CB -0.256 29.445 29.700 0.001 0.000 0.761 235 E HN 0.296 nan 8.360 nan 0.000 0.507 236 D N 0.507 120.986 120.400 0.132 0.000 2.340 236 D HA 0.048 4.739 4.640 0.084 0.000 0.217 236 D C -0.248 176.145 176.300 0.156 0.000 1.081 236 D CA 0.037 54.119 54.000 0.136 0.000 0.842 236 D CB 0.208 41.100 40.800 0.155 0.000 0.934 236 D HN 0.116 nan 8.370 nan 0.000 0.511 237 N N 0.382 119.181 118.700 0.165 0.000 2.818 237 N HA -0.185 4.605 4.740 0.084 0.000 0.250 237 N C -0.818 174.951 175.510 0.431 0.000 1.108 237 N CA 0.349 53.479 53.050 0.133 0.000 0.745 237 N CB -2.101 36.358 38.487 -0.048 0.000 1.104 237 N HN 0.386 nan 8.380 nan 0.000 0.557 238 N N 0.487 119.470 118.700 0.473 0.000 2.499 238 N HA 0.413 5.204 4.740 0.084 0.000 0.281 238 N C -0.204 175.610 175.510 0.506 0.000 1.098 238 N CA -0.484 52.859 53.050 0.487 0.000 0.979 238 N CB 1.125 39.884 38.487 0.453 0.000 1.121 238 N HN 0.112 nan 8.380 nan 0.000 0.466 239 L N 3.413 124.887 121.223 0.419 0.000 2.262 239 L HA 0.414 4.805 4.340 0.084 0.000 0.288 239 L C -1.486 175.476 176.870 0.153 0.000 1.035 239 L CA -0.516 54.376 54.840 0.086 0.000 0.820 239 L CB 0.557 42.558 42.059 -0.096 0.000 1.204 239 L HN 0.409 nan 8.230 nan 0.000 0.424 240 L N 6.112 127.353 121.223 0.029 0.000 2.276 240 L HA 0.559 4.950 4.340 0.084 0.000 0.286 240 L C -0.499 176.405 176.870 0.055 0.000 1.061 240 L CA -0.032 54.808 54.840 -0.000 0.000 0.807 240 L CB 1.611 43.581 42.059 -0.149 0.000 1.177 240 L HN 0.311 nan 8.230 nan 0.000 0.429 241 V N 2.474 122.465 119.914 0.129 0.000 2.531 241 V HA 0.656 4.827 4.120 0.084 0.000 0.301 241 V C 0.128 176.311 176.094 0.148 0.000 1.034 241 V CA -1.104 61.286 62.300 0.150 0.000 0.865 241 V CB 1.688 33.657 31.823 0.242 0.000 0.995 241 V HN 0.823 nan 8.190 nan 0.000 0.424 242 A N 3.424 126.328 122.820 0.140 0.000 2.444 242 A HA 0.292 4.663 4.320 0.084 0.000 0.273 242 A C 0.405 178.089 177.584 0.168 0.000 1.136 242 A CA 0.008 52.132 52.037 0.145 0.000 0.799 242 A CB -0.433 18.658 19.000 0.152 0.000 1.081 242 A HN 0.943 nan 8.150 nan 0.000 0.509 243 N N 2.475 121.268 118.700 0.154 0.000 2.918 243 N HA 0.013 4.804 4.740 0.084 0.000 0.247 243 N C -0.173 175.444 175.510 0.178 0.000 1.117 243 N CA -0.438 52.729 53.050 0.195 0.000 1.005 243 N CB 0.024 38.616 38.487 0.175 0.000 1.297 243 N HN 0.811 nan 8.380 nan 0.000 0.513 244 H N 2.670 121.814 119.070 0.124 0.000 3.187 244 H HA -0.035 4.572 4.556 0.086 0.000 0.286 244 H C 1.237 176.633 175.328 0.114 0.000 0.944 244 H CA 2.453 58.556 56.048 0.092 0.000 1.429 244 H CB 0.339 30.157 29.762 0.094 0.000 1.483 244 H HN 0.963 nan 8.280 nan 0.000 0.555 245 G N 3.296 112.071 108.800 -0.043 0.000 2.176 245 G HA2 -0.335 3.676 3.960 0.084 0.000 0.232 245 G HA3 -0.335 3.676 3.960 0.084 0.000 0.232 245 G C 1.041 175.630 174.900 -0.518 0.000 0.986 245 G CA 0.746 45.807 45.100 -0.066 0.000 0.643 245 G HN 0.767 nan 8.290 nan 0.000 0.522 246 S N -0.929 114.439 115.700 -0.553 0.000 2.523 246 S HA 0.476 4.997 4.470 0.084 0.000 0.217 246 S C 1.505 176.026 174.600 -0.132 0.000 0.996 246 S CA 1.233 59.143 58.200 -0.485 0.000 0.921 246 S CB 0.146 63.141 63.200 -0.343 0.000 0.829 246 S HN 1.496 nan 8.310 nan 0.000 0.495 247 S N 0.235 115.799 115.700 -0.227 0.000 3.228 247 S HA -0.155 4.366 4.470 0.084 0.000 0.282 247 S C -0.362 173.862 174.600 -0.627 0.000 1.286 247 S CA 1.333 59.285 58.200 -0.413 0.000 1.066 247 S CB -1.879 61.044 63.200 -0.463 0.000 1.277 247 S HN 0.941 nan 8.310 nan 0.000 0.661 248 H N -1.127 117.801 119.070 -0.236 0.000 2.928 248 H HA 0.723 5.329 4.556 0.084 0.000 0.371 248 H C -0.294 174.966 175.328 -0.114 0.000 1.186 248 H CA -0.660 55.270 56.048 -0.198 0.000 1.134 248 H CB 0.897 30.568 29.762 -0.152 0.000 1.824 248 H HN 0.190 nan 8.280 nan 0.000 0.554 249 I N 2.481 123.072 120.570 0.034 0.000 2.355 249 I HA 0.166 4.387 4.170 0.084 0.000 0.288 249 I C -0.397 175.732 176.117 0.020 0.000 0.999 249 I CA -0.771 60.552 61.300 0.039 0.000 1.163 249 I CB 1.086 39.101 38.000 0.025 0.000 1.316 249 I HN 0.426 nan 8.210 nan 0.000 0.454 250 E N 6.003 126.225 120.200 0.037 0.000 2.354 250 E HA 0.300 4.701 4.350 0.084 0.000 0.269 250 E C -0.656 175.909 176.600 -0.058 0.000 1.036 250 E CA -0.401 55.967 56.400 -0.054 0.000 0.876 250 E CB 2.107 31.782 29.700 -0.042 0.000 1.009 250 E HN 0.193 nan 8.360 nan 0.000 0.416 251 V N 4.032 123.847 119.914 -0.165 0.000 2.350 251 V HA 0.309 4.480 4.120 0.084 0.000 0.285 251 V C -0.501 175.524 176.094 -0.114 0.000 1.014 251 V CA -0.626 61.644 62.300 -0.050 0.000 0.831 251 V CB 0.062 31.908 31.823 0.038 0.000 1.000 251 V HN 0.449 nan 8.190 nan 0.000 0.433 252 F N 2.165 122.191 119.950 0.126 0.000 2.397 252 F HA 0.738 5.315 4.527 0.083 0.000 0.331 252 F C 1.191 177.112 175.800 0.200 0.000 1.090 252 F CA -0.153 57.922 58.000 0.125 0.000 1.065 252 F CB 1.487 40.582 39.000 0.159 0.000 1.184 252 F HN 0.572 nan 8.300 nan 0.000 0.499 253 G N 1.658 110.642 108.800 0.306 0.000 2.580 253 G HA2 0.309 4.320 3.960 0.084 0.000 0.278 253 G HA3 0.309 4.320 3.960 0.084 0.000 0.278 253 G C -2.071 173.046 174.900 0.362 0.000 1.212 253 G CA -1.313 43.952 45.100 0.274 0.000 0.939 253 G HN 0.430 nan 8.290 nan 0.000 0.513 254 P HA -0.070 nan 4.420 nan 0.000 0.220 254 P C 0.804 178.341 177.300 0.395 0.000 1.144 254 P CA 1.165 64.480 63.100 0.359 0.000 0.800 254 P CB 0.292 32.131 31.700 0.231 0.000 0.772 255 D N -2.073 118.466 120.400 0.232 0.000 2.349 255 D HA 0.149 4.839 4.640 0.084 0.000 0.214 255 D C 1.469 177.612 176.300 -0.261 0.000 1.063 255 D CA 0.857 54.920 54.000 0.106 0.000 0.847 255 D CB 0.293 41.122 40.800 0.047 0.000 0.933 255 D HN 0.083 nan 8.370 nan 0.000 0.513 256 G N 0.925 109.434 108.800 -0.486 0.000 2.528 256 G HA2 -0.078 3.933 3.960 0.084 0.000 0.262 256 G HA3 -0.078 3.933 3.960 0.084 0.000 0.262 256 G C 0.772 175.340 174.900 -0.553 0.000 1.200 256 G CA 0.170 44.468 45.100 -1.336 0.000 0.951 256 G HN 0.894 nan 8.290 nan 0.000 0.566 257 G N -1.996 106.451 108.800 -0.588 0.000 2.728 257 G HA2 0.036 4.047 3.960 0.084 0.000 0.269 257 G HA3 0.036 4.047 3.960 0.084 0.000 0.269 257 G C 0.155 175.124 174.900 0.115 0.000 1.334 257 G CA 1.180 46.181 45.100 -0.166 0.000 0.974 257 G HN 1.587 nan 8.290 nan 0.000 0.550 258 Q N 1.643 121.498 119.800 0.092 0.000 2.226 258 Q HA 0.553 4.943 4.340 0.084 0.000 0.256 258 Q C -2.438 173.460 176.000 -0.169 0.000 0.962 258 Q CA -1.658 54.181 55.803 0.060 0.000 0.887 258 Q CB 1.325 30.052 28.738 -0.017 0.000 1.282 258 Q HN 0.321 nan 8.270 nan 0.000 0.449 259 P HA -0.016 nan 4.420 nan 0.000 0.268 259 P C 0.177 177.273 177.300 -0.340 0.000 1.204 259 P CA 0.268 62.862 63.100 -0.842 0.000 0.768 259 P CB 0.388 31.623 31.700 -0.774 0.000 0.842 260 K N 3.294 123.562 120.400 -0.220 0.000 2.404 260 K HA 0.256 4.626 4.320 0.084 0.000 0.194 260 K C 0.461 177.038 176.600 -0.039 0.000 1.023 260 K CA 0.321 56.561 56.287 -0.077 0.000 1.094 260 K CB 0.304 32.804 32.500 0.001 0.000 0.841 260 K HN 0.389 nan 8.250 nan 0.000 0.523 261 M N 0.506 120.065 119.600 -0.068 0.000 2.755 261 M HA 0.303 4.833 4.480 0.084 0.000 0.276 261 M C -1.997 174.276 176.300 -0.045 0.000 1.129 261 M CA -0.595 54.703 55.300 -0.003 0.000 0.832 261 M CB 1.937 34.613 32.600 0.127 0.000 1.700 261 M HN 0.010 nan 8.290 nan 0.000 0.518 262 R N 2.377 122.868 120.500 -0.015 0.000 2.795 262 R HA 0.785 5.176 4.340 0.084 0.000 0.275 262 R C -1.459 174.879 176.300 0.064 0.000 0.981 262 R CA -0.868 55.221 56.100 -0.018 0.000 0.917 262 R CB 2.314 32.550 30.300 -0.107 0.000 1.202 262 R HN 0.612 nan 8.270 nan 0.000 0.469 263 I N 1.910 122.513 120.570 0.054 0.000 2.382 263 I HA 0.325 4.546 4.170 0.084 0.000 0.286 263 I C -0.167 175.889 176.117 -0.103 0.000 1.002 263 I CA -0.934 60.360 61.300 -0.010 0.000 1.135 263 I CB 1.636 39.576 38.000 -0.100 0.000 1.288 263 I HN 0.270 nan 8.210 nan 0.000 0.448 264 R N 5.301 125.701 120.500 -0.167 0.000 2.347 264 R HA 0.366 4.757 4.340 0.084 0.000 0.304 264 R C -1.243 174.630 176.300 -0.712 0.000 1.072 264 R CA 0.065 55.873 56.100 -0.487 0.000 0.980 264 R CB 0.286 30.359 30.300 -0.377 0.000 0.986 264 R HN 0.662 nan 8.270 nan 0.000 0.448 265 C N 7.064 125.743 119.300 -1.035 0.000 2.391 265 C HA 0.467 4.978 4.460 0.084 0.000 0.339 265 C C -1.425 172.598 174.990 -1.613 0.000 1.205 265 C CA -1.257 56.703 59.018 -1.763 0.000 1.937 265 C CB 2.001 28.609 27.740 -1.887 0.000 2.341 265 C HN 0.761 nan 8.230 nan 0.000 0.516 266 P HA 0.125 nan 4.420 nan 0.000 0.259 266 P C -0.738 176.092 177.300 -0.783 0.000 1.480 266 P CA 0.542 63.010 63.100 -1.052 0.000 0.842 266 P CB -0.445 30.734 31.700 -0.868 0.000 1.513 267 F N -3.680 115.918 119.950 -0.587 0.000 2.693 267 F HA 0.495 5.071 4.527 0.082 0.000 0.309 267 F C 1.156 176.741 175.800 -0.359 0.000 1.129 267 F CA -1.244 56.518 58.000 -0.396 0.000 0.948 267 F CB 0.904 39.694 39.000 -0.350 0.000 1.315 267 F HN -0.312 nan 8.300 nan 0.000 0.447 268 E N 0.433 120.617 120.200 -0.027 0.000 2.170 268 E HA 0.096 4.496 4.350 0.084 0.000 0.191 268 E C -0.019 176.503 176.600 -0.129 0.000 0.981 268 E CA 0.605 56.938 56.400 -0.112 0.000 0.830 268 E CB 0.266 29.914 29.700 -0.085 0.000 0.775 268 E HN 0.600 nan 8.360 nan 0.000 0.470 269 K N 2.419 122.748 120.400 -0.117 0.000 2.655 269 K HA 0.258 4.629 4.320 0.084 0.000 0.213 269 K C -2.551 173.814 176.600 -0.393 0.000 1.126 269 K CA -1.828 54.197 56.287 -0.438 0.000 1.076 269 K CB 1.431 33.577 32.500 -0.589 0.000 1.644 269 K HN 0.115 nan 8.250 nan 0.000 0.523 270 P HA -0.033 nan 4.420 nan 0.000 0.271 270 P C 0.176 177.441 177.300 -0.058 0.000 1.226 270 P CA 0.309 63.434 63.100 0.042 0.000 0.765 270 P CB 2.003 33.814 31.700 0.184 0.000 0.835 271 S N 3.295 118.934 115.700 -0.101 0.000 2.433 271 S HA 0.096 4.617 4.470 0.084 0.000 0.216 271 S C 0.638 175.296 174.600 0.097 0.000 1.031 271 S CA 0.462 58.630 58.200 -0.052 0.000 0.931 271 S CB -0.153 62.785 63.200 -0.436 0.000 0.875 271 S HN 0.611 nan 8.310 nan 0.000 0.553 272 N N -1.082 117.692 118.700 0.123 0.000 2.571 272 N HA 0.601 5.392 4.740 0.084 0.000 0.273 272 N C -2.008 173.638 175.510 0.226 0.000 1.340 272 N CA -0.735 52.420 53.050 0.176 0.000 0.789 272 N CB 1.670 40.262 38.487 0.175 0.000 1.514 272 N HN 0.273 nan 8.380 nan 0.000 0.499 273 L N -1.203 120.168 121.223 0.247 0.000 2.479 273 L HA 0.736 5.126 4.340 0.084 0.000 0.255 273 L C -1.335 175.759 176.870 0.373 0.000 1.026 273 L CA -0.718 54.288 54.840 0.275 0.000 0.842 273 L CB 1.738 43.901 42.059 0.174 0.000 1.444 273 L HN 0.681 nan 8.230 nan 0.000 0.409 274 H N -0.587 118.626 119.070 0.239 0.000 3.123 274 H HA 0.644 5.250 4.556 0.083 0.000 0.346 274 H C -1.847 173.691 175.328 0.350 0.000 1.138 274 H CA -0.396 55.861 56.048 0.349 0.000 1.273 274 H CB 1.262 31.299 29.762 0.459 0.000 1.926 274 H HN 0.576 nan 8.280 nan 0.000 0.524 275 F N 2.664 122.656 119.950 0.070 0.000 2.389 275 F HA 0.266 4.843 4.527 0.083 0.000 0.337 275 F C 0.775 176.664 175.800 0.148 0.000 1.112 275 F CA -0.170 57.895 58.000 0.109 0.000 1.192 275 F CB 0.881 39.887 39.000 0.011 0.000 1.185 275 F HN 0.310 nan 8.300 nan 0.000 0.552 276 K N 4.621 125.173 120.400 0.254 0.000 2.297 276 K HA 0.310 4.681 4.320 0.084 0.000 0.286 276 K C -2.576 173.931 176.600 -0.156 0.000 1.053 276 K CA -1.769 54.329 56.287 -0.315 0.000 0.940 276 K CB 0.788 33.165 32.500 -0.204 0.000 1.019 276 K HN 0.182 nan 8.250 nan 0.000 0.475 277 P HA -0.097 nan 4.420 nan 0.000 0.263 277 P C -0.872 176.388 177.300 -0.066 0.000 1.175 277 P CA 0.568 63.615 63.100 -0.088 0.000 0.761 277 P CB 0.491 32.142 31.700 -0.082 0.000 0.794 278 Q N -1.799 117.985 119.800 -0.025 0.000 2.452 278 Q HA -0.186 4.205 4.340 0.084 0.000 0.248 278 Q C 0.355 176.357 176.000 0.003 0.000 0.874 278 Q CA 1.896 57.690 55.803 -0.015 0.000 1.208 278 Q CB -2.809 25.916 28.738 -0.022 0.000 1.569 278 Q HN 0.759 nan 8.270 nan 0.000 0.579 279 T N -4.526 110.048 114.554 0.034 0.000 2.804 279 T HA 0.636 5.036 4.350 0.084 0.000 0.290 279 T C 0.554 175.352 174.700 0.163 0.000 1.099 279 T CA -0.764 61.377 62.100 0.068 0.000 1.011 279 T CB 1.696 70.595 68.868 0.052 0.000 1.291 279 T HN 0.024 nan 8.240 nan 0.000 0.523 280 K N 0.201 120.695 120.400 0.156 0.000 2.358 280 K HA 0.201 4.572 4.320 0.084 0.000 0.197 280 K C 0.014 176.707 176.600 0.154 0.000 1.025 280 K CA -0.122 56.315 56.287 0.250 0.000 1.104 280 K CB 0.362 32.942 32.500 0.134 0.000 0.855 280 K HN 0.564 nan 8.250 nan 0.000 0.531 281 T N 2.427 117.013 114.554 0.053 0.000 2.799 281 T HA 0.219 4.620 4.350 0.084 0.000 0.296 281 T C 0.206 174.749 174.700 -0.262 0.000 0.947 281 T CA 0.200 62.210 62.100 -0.150 0.000 1.141 281 T CB 0.630 69.460 68.868 -0.063 0.000 0.891 281 T HN 0.060 nan 8.240 nan 0.000 0.533 282 I N 3.737 123.885 120.570 -0.702 0.000 2.362 282 I HA 0.355 4.576 4.170 0.084 0.000 0.289 282 I C -0.471 175.345 176.117 -0.502 0.000 0.994 282 I CA -0.765 60.082 61.300 -0.755 0.000 1.158 282 I CB 1.107 38.342 38.000 -1.276 0.000 1.315 282 I HN 0.531 nan 8.210 nan 0.000 0.451 283 F N 5.903 125.781 119.950 -0.121 0.000 2.420 283 F HA 0.404 4.981 4.527 0.083 0.000 0.352 283 F C 0.164 176.084 175.800 0.199 0.000 1.108 283 F CA -0.494 57.530 58.000 0.041 0.000 1.162 283 F CB 1.332 40.310 39.000 -0.037 0.000 1.118 283 F HN 0.048 nan 8.300 nan 0.000 0.510 284 V N 2.243 122.400 119.914 0.405 0.000 2.540 284 V HA 0.466 4.637 4.120 0.084 0.000 0.302 284 V C -0.172 176.168 176.094 0.410 0.000 1.035 284 V CA -0.898 61.669 62.300 0.445 0.000 0.873 284 V CB 2.013 34.198 31.823 0.604 0.000 0.992 284 V HN 0.806 nan 8.190 nan 0.000 0.428 285 T N 1.405 116.130 114.554 0.286 0.000 2.867 285 T HA 0.859 5.259 4.350 0.084 0.000 0.282 285 T C -0.665 174.040 174.700 0.009 0.000 1.000 285 T CA -0.709 61.501 62.100 0.183 0.000 1.042 285 T CB 1.845 70.823 68.868 0.184 0.000 0.973 285 T HN 0.860 nan 8.240 nan 0.000 0.465 286 E N 0.312 120.452 120.200 -0.101 0.000 2.356 286 E HA 0.387 4.788 4.350 0.084 0.000 0.275 286 E C -0.737 175.822 176.600 -0.069 0.000 0.904 286 E CA -1.084 55.132 56.400 -0.307 0.000 0.757 286 E CB 0.908 30.089 29.700 -0.865 0.000 1.232 286 E HN 0.758 nan 8.360 nan 0.000 0.442 287 H N 0.191 119.218 119.070 -0.073 0.000 2.529 287 H HA 0.137 4.742 4.556 0.083 0.000 0.277 287 H C 0.953 176.276 175.328 -0.007 0.000 1.004 287 H CA 0.187 56.241 56.048 0.009 0.000 1.167 287 H CB 0.737 30.589 29.762 0.150 0.000 1.445 287 H HN 0.742 nan 8.280 nan 0.000 0.554 288 E N 1.567 121.799 120.200 0.052 0.000 2.051 288 E HA -0.107 4.294 4.350 0.084 0.000 0.189 288 E C 0.818 177.458 176.600 0.068 0.000 0.979 288 E CA 1.081 57.513 56.400 0.054 0.000 0.803 288 E CB 0.266 29.995 29.700 0.048 0.000 0.761 288 E HN 0.502 nan 8.360 nan 0.000 0.451 289 N N 0.114 118.855 118.700 0.069 0.000 2.220 289 N HA 0.095 4.886 4.740 0.084 0.000 0.195 289 N C -0.768 174.778 175.510 0.060 0.000 1.123 289 N CA 0.014 53.113 53.050 0.081 0.000 0.874 289 N CB 0.737 39.307 38.487 0.138 0.000 0.995 289 N HN 0.030 nan 8.380 nan 0.000 0.498 290 N N 0.499 119.243 118.700 0.073 0.000 2.708 290 N HA -0.166 4.624 4.740 0.084 0.000 0.255 290 N C -1.160 174.379 175.510 0.048 0.000 1.046 290 N CA 0.914 54.014 53.050 0.084 0.000 0.715 290 N CB -1.093 37.423 38.487 0.049 0.000 0.895 290 N HN 0.429 nan 8.380 nan 0.000 0.545 291 A N -1.081 121.764 122.820 0.041 0.000 2.524 291 A HA 0.868 5.238 4.320 0.084 0.000 0.286 291 A C -0.414 177.179 177.584 0.016 0.000 1.203 291 A CA -0.503 51.516 52.037 -0.031 0.000 0.736 291 A CB 1.849 20.753 19.000 -0.160 0.000 1.322 291 A HN 0.052 nan 8.150 nan 0.000 0.424 292 V N -0.591 119.283 119.914 -0.067 0.000 2.604 292 V HA 0.641 4.811 4.120 0.084 0.000 0.305 292 V C -1.057 175.028 176.094 -0.015 0.000 1.043 292 V CA -0.292 62.084 62.300 0.125 0.000 0.888 292 V CB 1.253 33.221 31.823 0.241 0.000 0.995 292 V HN 0.917 nan 8.190 nan 0.000 0.429 293 W N 2.301 123.713 121.300 0.187 0.000 3.055 293 W HA 0.820 5.530 4.660 0.085 0.000 0.340 293 W C -0.449 176.082 176.519 0.021 0.000 1.180 293 W CA -0.935 56.530 57.345 0.200 0.000 1.077 293 W CB 1.459 31.212 29.460 0.489 0.000 1.479 293 W HN 0.544 nan 8.180 nan 0.000 0.593 294 K N 0.615 121.106 120.400 0.150 0.000 2.542 294 K HA 0.780 5.150 4.320 0.084 0.000 0.259 294 K C -1.518 174.920 176.600 -0.270 0.000 0.932 294 K CA -0.761 55.306 56.287 -0.366 0.000 0.820 294 K CB 2.381 34.288 32.500 -0.989 0.000 1.345 294 K HN 0.478 nan 8.250 nan 0.000 0.432 295 F N -1.251 118.367 119.950 -0.554 0.000 2.662 295 F HA 0.550 5.127 4.527 0.084 0.000 0.312 295 F C -1.213 174.409 175.800 -0.297 0.000 1.113 295 F CA -1.080 56.599 58.000 -0.536 0.000 0.951 295 F CB 1.579 39.937 39.000 -1.070 0.000 1.344 295 F HN 0.322 nan 8.300 nan 0.000 0.462 296 E N 2.444 122.579 120.200 -0.108 0.000 2.200 296 E HA 0.053 4.454 4.350 0.084 0.000 0.283 296 E C -1.110 175.581 176.600 0.151 0.000 1.015 296 E CA -0.249 56.108 56.400 -0.070 0.000 0.819 296 E CB 1.579 31.282 29.700 0.004 0.000 1.081 296 E HN 0.823 nan 8.360 nan 0.000 0.397 297 W N 3.172 124.397 121.300 -0.125 0.000 2.260 297 W HA 0.059 4.772 4.660 0.087 0.000 0.366 297 W C 0.716 177.305 176.519 0.116 0.000 1.315 297 W CA -0.486 56.906 57.345 0.077 0.000 1.458 297 W CB 0.902 30.420 29.460 0.097 0.000 1.255 297 W HN 0.508 nan 8.180 nan 0.000 0.671 298 Q N 0.746 119.925 119.800 -1.035 0.000 2.364 298 Q HA -0.117 4.274 4.340 0.084 0.000 0.207 298 Q C 0.302 176.001 176.000 -0.501 0.000 0.970 298 Q CA 1.153 56.460 55.803 -0.827 0.000 0.888 298 Q CB 0.125 28.216 28.738 -1.078 0.000 0.951 298 Q HN 0.341 nan 8.270 nan 0.000 0.469 299 R N -1.359 118.895 120.500 -0.410 0.000 2.762 299 R HA 0.330 4.721 4.340 0.084 0.000 0.271 299 R C -1.245 175.169 176.300 0.192 0.000 1.038 299 R CA -0.973 55.094 56.100 -0.055 0.000 0.906 299 R CB 0.472 30.744 30.300 -0.046 0.000 1.259 299 R HN -0.230 nan 8.270 nan 0.000 0.457 300 N N -0.632 118.120 118.700 0.086 0.000 2.371 300 N HA 0.264 5.055 4.740 0.084 0.000 0.243 300 N C -0.091 175.251 175.510 -0.280 0.000 1.287 300 N CA 0.757 53.816 53.050 0.016 0.000 0.911 300 N CB 0.624 39.099 38.487 -0.020 0.000 1.142 300 N HN 0.681 nan 8.380 nan 0.000 0.451 301 G N -0.365 107.996 108.800 -0.731 0.000 2.528 301 G HA2 0.310 4.321 3.960 0.084 0.000 0.289 301 G HA3 0.310 4.321 3.960 0.084 0.000 0.289 301 G C -0.262 174.363 174.900 -0.460 0.000 1.192 301 G CA -0.287 43.979 45.100 -1.389 0.000 0.921 301 G HN 0.443 nan 8.290 nan 0.000 0.512 302 K N 0.461 120.696 120.400 -0.275 0.000 2.368 302 K HA 0.174 4.545 4.320 0.084 0.000 0.282 302 K C 0.500 177.132 176.600 0.054 0.000 1.035 302 K CA -0.069 56.214 56.287 -0.006 0.000 0.973 302 K CB 0.412 32.986 32.500 0.124 0.000 0.957 302 K HN 0.337 nan 8.250 nan 0.000 0.474 303 K N 3.606 124.076 120.400 0.116 0.000 2.484 303 K HA -0.032 4.339 4.320 0.084 0.000 0.280 303 K C 0.178 176.955 176.600 0.296 0.000 1.013 303 K CA 0.032 56.407 56.287 0.145 0.000 1.029 303 K CB 0.438 32.985 32.500 0.078 0.000 0.902 303 K HN 0.542 nan 8.250 nan 0.000 0.481 304 Q N 1.647 121.606 119.800 0.265 0.000 2.368 304 Q HA -0.051 4.340 4.340 0.084 0.000 0.237 304 Q C 0.937 177.187 176.000 0.417 0.000 0.987 304 Q CA 0.187 56.215 55.803 0.374 0.000 0.896 304 Q CB 0.385 29.346 28.738 0.372 0.000 1.241 304 Q HN 0.666 nan 8.270 nan 0.000 0.485 305 Y N 1.287 121.804 120.300 0.361 0.000 2.193 305 Y HA -0.332 4.270 4.550 0.085 0.000 0.285 305 Y C 2.331 178.267 175.900 0.060 0.000 1.166 305 Y CA 2.241 60.486 58.100 0.242 0.000 1.181 305 Y CB -0.045 38.504 38.460 0.147 0.000 0.976 305 Y HN 0.781 nan 8.280 nan 0.000 0.520 306 C N 0.179 119.479 119.300 0.000 0.000 2.422 306 C HA -0.085 4.425 4.460 0.084 0.000 0.286 306 C C 1.935 176.874 174.990 -0.086 0.000 1.412 306 C CA 1.019 59.969 59.018 -0.114 0.000 1.786 306 C CB -1.289 26.507 27.740 0.094 0.000 1.835 306 C HN 0.644 nan 8.230 nan 0.000 0.533 307 E N 1.418 121.604 120.200 -0.023 0.000 2.442 307 E HA 0.027 4.428 4.350 0.084 0.000 0.195 307 E C 1.146 177.685 176.600 -0.102 0.000 1.030 307 E CA 0.742 57.125 56.400 -0.028 0.000 0.869 307 E CB 0.105 29.819 29.700 0.023 0.000 0.857 307 E HN 0.872 nan 8.360 nan 0.000 0.505 308 T N -0.809 113.634 114.554 -0.186 0.000 2.788 308 T HA 0.423 4.823 4.350 0.084 0.000 0.287 308 T C 0.129 174.699 174.700 -0.217 0.000 1.007 308 T CA -0.581 61.372 62.100 -0.246 0.000 1.005 308 T CB 0.984 69.633 68.868 -0.365 0.000 1.012 308 T HN -0.073 nan 8.240 nan 0.000 0.530 309 L N 1.436 122.554 121.223 -0.174 0.000 2.333 309 L HA 0.469 4.859 4.340 0.084 0.000 0.280 309 L C 1.555 178.335 176.870 -0.150 0.000 1.004 309 L CA -0.961 53.807 54.840 -0.120 0.000 0.820 309 L CB 1.875 43.910 42.059 -0.041 0.000 1.247 309 L HN 0.854 nan 8.230 nan 0.000 0.416 310 K N 2.589 122.871 120.400 -0.196 0.000 2.097 310 K HA -0.033 4.338 4.320 0.084 0.000 0.205 310 K C 0.645 176.947 176.600 -0.496 0.000 1.050 310 K CA 1.652 57.709 56.287 -0.382 0.000 0.938 310 K CB 0.143 32.323 32.500 -0.532 0.000 0.718 310 K HN 0.469 nan 8.250 nan 0.000 0.442 311 F N 0.835 120.761 119.950 -0.040 0.000 2.837 311 F HA 0.329 4.907 4.527 0.085 0.000 0.298 311 F C 0.873 176.658 175.800 -0.026 0.000 1.161 311 F CA -0.618 57.365 58.000 -0.029 0.000 1.353 311 F CB 0.549 39.535 39.000 -0.022 0.000 0.951 311 F HN -0.027 nan 8.300 nan 0.000 0.508 312 G N 0.097 108.940 108.800 0.071 0.000 2.616 312 G HA2 0.336 4.347 3.960 0.084 0.000 0.268 312 G HA3 0.336 4.347 3.960 0.084 0.000 0.268 312 G C 0.907 175.830 174.900 0.038 0.000 1.213 312 G CA -0.330 44.804 45.100 0.057 0.000 0.926 312 G HN 0.031 nan 8.290 nan 0.000 0.523 313 I N -1.029 119.574 120.570 0.055 0.000 2.899 313 I HA 0.270 4.490 4.170 0.084 0.000 0.257 313 I C 0.748 176.756 176.117 -0.183 0.000 1.115 313 I CA 0.268 61.539 61.300 -0.049 0.000 1.451 313 I CB -0.948 37.051 38.000 -0.000 0.000 1.251 313 I HN 0.219 nan 8.210 nan 0.000 0.456 314 F N 0.000 119.938 119.950 -0.020 0.000 2.286 314 F HA 0.000 4.577 4.527 0.084 0.000 0.279 314 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 314 F CB 0.000 38.985 39.000 -0.024 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574