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 3me5_1_A DATA FIRST_RESID 17 DATA SEQUENCE NAAQAXLEKL LQIYDVKXLV AQLNGVGENH WSAAILKRAL AXXXXXXXLS DATA SEQUENCE EKEFAHLQTL LPKPPEHHPH YAFRFIDLFA GIGGIRRGFE SIGGQCVFTS DATA SEQUENCE EWNKHAVRTY KANHYCDPAT HHFNEDIRDI TLSHQEGVSD EAAAEHIRQH DATA SEQUENCE IPEHDVLLAG FPCQPFXXXX XXXXXXXXXX XXXXCDTQGT LFFDVVRIID DATA SEQUENCE ARRPAXFVLE NVKNLKSHDK GKTFRIIXQT LDELGYDVAD AEDNGPDDPK DATA SEQUENCE IIDGKHFLPQ HRERIVLVGF RRDLNLKADF TLRDISECFP AQRVTLAQLL DATA SEQUENCE DPXVEAKYIL TPVLWKYLYR YAKKXXXXXX XXXXGXVYPN NPQSVTRTLS DATA SEQUENCE ARXXXDGAEI LIDRGWDXAT GEKDFDDPLN QQHRPRRLTP RECARLXGFE DATA SEQUENCE APGEAKFRIP VSDTQAYRQF GNSVVVPVFA AVAKLLEPKI KQAVALRQQE DATA SEQUENCE AQ 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 17 N HA 0.000 nan 4.740 nan 0.000 0.220 17 N C 0.000 175.557 175.510 0.078 0.000 1.280 17 N CA 0.000 53.080 53.050 0.049 0.000 0.885 17 N CB 0.000 38.509 38.487 0.037 0.000 1.341 18 A N 1.240 124.118 122.820 0.097 0.000 2.015 18 A HA 0.290 4.610 4.320 -0.000 0.000 0.219 18 A C 2.232 179.981 177.584 0.276 0.000 1.163 18 A CA 1.809 53.947 52.037 0.168 0.000 0.646 18 A CB -0.483 18.629 19.000 0.187 0.000 0.806 18 A HN 0.387 nan 8.150 nan 0.000 0.448 19 A N -0.699 122.312 122.820 0.317 0.000 1.933 19 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 19 A C 2.168 179.853 177.584 0.168 0.000 1.175 19 A CA 1.686 53.952 52.037 0.382 0.000 0.628 19 A CB -0.504 18.690 19.000 0.324 0.000 0.814 19 A HN 0.633 nan 8.150 nan 0.000 0.444 20 Q N -0.389 119.483 119.800 0.119 0.000 2.172 20 Q HA 0.078 4.418 4.340 -0.000 0.000 0.200 20 Q C 1.276 177.305 176.000 0.048 0.000 0.964 20 Q CA 0.613 56.458 55.803 0.070 0.000 0.855 20 Q CB -0.288 28.486 28.738 0.060 0.000 0.918 20 Q HN 0.654 nan 8.270 nan 0.000 0.444 24 E N 1.369 121.554 120.200 -0.025 0.000 2.072 24 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 24 E C 1.861 178.433 176.600 -0.047 0.000 0.985 24 E CA 1.612 57.994 56.400 -0.030 0.000 0.801 24 E CB 0.204 29.893 29.700 -0.019 0.000 0.750 24 E HN 0.193 nan 8.360 nan 0.000 0.452 25 K N -0.307 120.064 120.400 -0.047 0.000 2.097 25 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 25 K C 2.018 178.582 176.600 -0.059 0.000 1.050 25 K CA 0.955 57.205 56.287 -0.062 0.000 0.938 25 K CB -0.066 32.401 32.500 -0.056 0.000 0.718 25 K HN 0.149 nan 8.250 nan 0.000 0.442 26 L N 0.615 121.818 121.223 -0.033 0.000 2.093 26 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 26 L C 2.076 178.972 176.870 0.044 0.000 1.085 26 L CA 0.922 55.786 54.840 0.039 0.000 0.755 26 L CB -0.195 41.861 42.059 -0.005 0.000 0.904 26 L HN 0.196 nan 8.230 nan 0.000 0.435 27 L N -0.872 120.341 121.223 -0.018 0.000 2.376 27 L HA -0.150 4.190 4.340 -0.000 0.000 0.219 27 L C 2.403 179.222 176.870 -0.084 0.000 1.133 27 L CA 0.621 55.441 54.840 -0.034 0.000 0.816 27 L CB -0.349 41.689 42.059 -0.036 0.000 0.933 27 L HN 0.343 nan 8.230 nan 0.000 0.449 28 Q N -0.286 119.442 119.800 -0.119 0.000 2.297 28 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 28 Q C 1.904 177.757 176.000 -0.245 0.000 0.962 28 Q CA 1.121 56.812 55.803 -0.186 0.000 0.879 28 Q CB 0.250 28.863 28.738 -0.209 0.000 0.947 28 Q HN 0.600 nan 8.270 nan 0.000 0.462 29 I N -1.949 118.464 120.570 -0.263 0.000 3.136 29 I HA 0.012 4.182 4.170 -0.000 0.000 0.262 29 I C -0.026 175.769 176.117 -0.535 0.000 1.132 29 I CA 0.096 61.113 61.300 -0.472 0.000 1.450 29 I CB 0.502 38.097 38.000 -0.676 0.000 1.315 29 I HN -0.047 nan 8.210 nan 0.000 0.460 30 Y N 1.299 121.524 120.300 -0.125 0.000 2.457 30 Y HA 0.312 4.862 4.550 -0.000 0.000 0.333 30 Y C -0.005 175.840 175.900 -0.093 0.000 1.119 30 Y CA -1.338 56.697 58.100 -0.108 0.000 1.143 30 Y CB 0.500 38.891 38.460 -0.115 0.000 1.230 30 Y HN -0.074 nan 8.280 nan 0.000 0.469 31 D N 0.782 121.239 120.400 0.095 0.000 2.399 31 D HA 0.010 4.650 4.640 -0.000 0.000 0.241 31 D C 1.157 177.473 176.300 0.028 0.000 1.133 31 D CA 0.223 54.245 54.000 0.036 0.000 0.890 31 D CB 1.704 42.520 40.800 0.026 0.000 1.201 31 D HN 0.368 nan 8.370 nan 0.000 0.432 32 V N 2.187 122.103 119.914 0.004 0.000 2.282 32 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 32 V C 1.543 177.626 176.094 -0.017 0.000 1.057 32 V CA 1.717 64.011 62.300 -0.009 0.000 1.032 32 V CB -0.539 31.282 31.823 -0.003 0.000 0.645 32 V HN 0.604 nan 8.190 nan 0.000 0.447 36 V N 1.215 121.038 119.914 -0.151 0.000 2.295 36 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 36 V C 2.703 178.726 176.094 -0.118 0.000 1.049 36 V CA 2.463 64.687 62.300 -0.126 0.000 1.024 36 V CB -0.673 31.134 31.823 -0.026 0.000 0.648 36 V HN 0.492 nan 8.190 nan 0.000 0.447 37 A N -0.915 121.854 122.820 -0.086 0.000 1.908 37 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 37 A C 2.185 179.711 177.584 -0.096 0.000 1.181 37 A CA 1.738 53.735 52.037 -0.067 0.000 0.627 37 A CB -0.463 18.509 19.000 -0.047 0.000 0.818 37 A HN 0.541 nan 8.150 nan 0.000 0.445 38 Q N -0.488 119.234 119.800 -0.130 0.000 2.119 38 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 38 Q C 2.175 178.076 176.000 -0.166 0.000 0.972 38 Q CA 1.146 56.887 55.803 -0.103 0.000 0.847 38 Q CB -0.388 28.299 28.738 -0.086 0.000 0.903 38 Q HN 0.730 nan 8.270 nan 0.000 0.433 39 L N 0.835 121.883 121.223 -0.291 0.000 2.109 39 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 39 L C 2.021 178.771 176.870 -0.200 0.000 1.086 39 L CA 0.700 55.258 54.840 -0.469 0.000 0.760 39 L CB -0.354 40.966 42.059 -1.232 0.000 0.910 39 L HN 0.183 nan 8.230 nan 0.000 0.437 40 N N 0.357 119.014 118.700 -0.072 0.000 2.166 40 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 40 N C 1.838 177.352 175.510 0.007 0.000 1.019 40 N CA 1.456 54.548 53.050 0.069 0.000 0.856 40 N CB -0.421 38.099 38.487 0.054 0.000 0.993 40 N HN 0.352 nan 8.380 nan 0.000 0.426 41 G N 0.543 109.299 108.800 -0.073 0.000 2.470 41 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.220 41 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.220 41 G C 1.574 176.386 174.900 -0.148 0.000 1.121 41 G CA 0.518 45.551 45.100 -0.111 0.000 0.766 41 G HN 0.209 nan 8.290 nan 0.000 0.553 42 V N 0.770 120.587 119.914 -0.162 0.000 2.759 42 V HA 0.159 4.279 4.120 -0.000 0.000 0.256 42 V C 2.386 178.464 176.094 -0.027 0.000 1.080 42 V CA 1.272 63.494 62.300 -0.129 0.000 1.101 42 V CB -0.913 30.852 31.823 -0.096 0.000 0.698 42 V HN 0.765 nan 8.190 nan 0.000 0.477 43 G N 0.007 108.817 108.800 0.016 0.000 2.153 43 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.252 43 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.252 43 G C 0.612 175.547 174.900 0.059 0.000 0.994 43 G CA 0.774 45.897 45.100 0.039 0.000 0.698 43 G HN 0.524 nan 8.290 nan 0.000 0.521 44 E N -0.497 119.757 120.200 0.089 0.000 2.099 44 E HA 0.070 4.420 4.350 -0.000 0.000 0.191 44 E C 1.024 177.677 176.600 0.088 0.000 0.962 44 E CA 0.368 56.819 56.400 0.086 0.000 0.826 44 E CB 0.190 29.949 29.700 0.099 0.000 0.788 44 E HN 0.581 nan 8.360 nan 0.000 0.461 45 N N -0.064 118.718 118.700 0.137 0.000 2.469 45 N HA 0.175 4.915 4.740 -0.000 0.000 0.286 45 N C -1.190 174.359 175.510 0.066 0.000 1.275 45 N CA -0.540 52.530 53.050 0.034 0.000 0.790 45 N CB 1.626 40.034 38.487 -0.132 0.000 1.446 45 N HN 0.008 nan 8.380 nan 0.000 0.501 46 H N -0.382 118.610 119.070 -0.130 0.000 2.562 46 H HA 0.369 4.925 4.556 -0.000 0.000 0.314 46 H C -1.311 173.895 175.328 -0.204 0.000 1.079 46 H CA -0.063 55.945 56.048 -0.066 0.000 1.349 46 H CB 0.526 30.253 29.762 -0.060 0.000 1.432 46 H HN 0.391 nan 8.280 nan 0.000 0.479 47 W N 3.256 124.222 121.300 -0.558 0.000 2.781 47 W HA 0.520 5.180 4.660 -0.000 0.000 0.345 47 W C -0.543 175.729 176.519 -0.412 0.000 1.085 47 W CA -0.596 56.539 57.345 -0.350 0.000 1.198 47 W CB 1.899 31.246 29.460 -0.187 0.000 1.423 47 W HN 0.753 nan 8.180 nan 0.000 0.532 48 S N 0.112 115.852 115.700 0.068 0.000 2.651 48 S HA 0.736 5.206 4.470 -0.000 0.000 0.279 48 S C 0.438 175.100 174.600 0.103 0.000 1.148 48 S CA -0.264 57.965 58.200 0.047 0.000 0.837 48 S CB 1.411 64.635 63.200 0.040 0.000 1.138 48 S HN 0.765 nan 8.310 nan 0.000 0.478 49 A N 1.428 124.287 122.820 0.065 0.000 1.892 49 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 49 A C 2.349 179.974 177.584 0.067 0.000 1.188 49 A CA 2.367 54.439 52.037 0.057 0.000 0.631 49 A CB -1.737 17.284 19.000 0.034 0.000 0.822 49 A HN 1.589 nan 8.150 nan 0.000 0.447 50 A N -0.321 122.534 122.820 0.058 0.000 1.902 50 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 50 A C 2.123 179.745 177.584 0.062 0.000 1.181 50 A CA 1.556 53.623 52.037 0.050 0.000 0.623 50 A CB -0.593 18.429 19.000 0.036 0.000 0.818 50 A HN 0.521 nan 8.150 nan 0.000 0.443 51 I N -0.919 119.697 120.570 0.076 0.000 2.315 51 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 51 I C 2.391 178.625 176.117 0.195 0.000 1.117 51 I CA 0.946 62.291 61.300 0.075 0.000 1.404 51 I CB -0.227 37.764 38.000 -0.015 0.000 1.071 51 I HN 0.384 nan 8.210 nan 0.000 0.419 52 L N 0.988 122.371 121.223 0.266 0.000 2.046 52 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 52 L C 2.434 179.390 176.870 0.144 0.000 1.077 52 L CA 1.902 56.899 54.840 0.262 0.000 0.747 52 L CB -0.595 41.547 42.059 0.138 0.000 0.896 52 L HN 0.020 nan 8.230 nan 0.000 0.432 53 K N -0.244 120.213 120.400 0.095 0.000 2.097 53 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 53 K C 2.193 178.831 176.600 0.063 0.000 1.049 53 K CA 1.108 57.432 56.287 0.061 0.000 0.933 53 K CB -0.399 32.126 32.500 0.042 0.000 0.717 53 K HN 0.389 nan 8.250 nan 0.000 0.442 54 R N 0.502 121.044 120.500 0.070 0.000 2.083 54 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 54 R C 2.299 178.643 176.300 0.073 0.000 1.137 54 R CA 1.396 57.530 56.100 0.057 0.000 0.951 54 R CB -0.684 29.640 30.300 0.040 0.000 0.851 54 R HN 0.214 nan 8.270 nan 0.000 0.434 55 A N 1.225 124.116 122.820 0.119 0.000 1.972 55 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 55 A C 2.149 179.795 177.584 0.105 0.000 1.169 55 A CA 0.960 53.083 52.037 0.143 0.000 0.635 55 A CB -0.400 18.759 19.000 0.265 0.000 0.810 55 A HN 0.232 nan 8.150 nan 0.000 0.446 56 L N -1.264 120.010 121.223 0.085 0.000 2.362 56 L HA 0.233 4.573 4.340 -0.000 0.000 0.219 56 L C 1.216 178.112 176.870 0.045 0.000 1.134 56 L CA 1.143 56.016 54.840 0.055 0.000 0.807 56 L CB -0.445 41.637 42.059 0.039 0.000 0.927 56 L HN 0.389 nan 8.230 nan 0.000 0.447 66 S N -1.273 114.564 115.700 0.229 0.000 2.800 66 S HA 0.656 5.126 4.470 -0.000 0.000 0.293 66 S C -0.683 174.006 174.600 0.148 0.000 1.209 66 S CA 0.076 58.380 58.200 0.174 0.000 0.884 66 S CB 1.941 65.176 63.200 0.057 0.000 1.244 66 S HN 0.286 nan 8.310 nan 0.000 0.540 67 E N 0.353 120.612 120.200 0.097 0.000 2.778 67 E HA -0.187 4.163 4.350 -0.000 0.000 0.342 67 E C 0.468 177.146 176.600 0.129 0.000 1.381 67 E CA 1.248 57.697 56.400 0.082 0.000 1.173 67 E CB -0.967 28.773 29.700 0.065 0.000 1.757 67 E HN 0.463 nan 8.360 nan 0.000 0.557 68 K N 0.865 121.332 120.400 0.113 0.000 2.296 68 K HA -0.025 4.295 4.320 -0.000 0.000 0.200 68 K C 1.816 178.495 176.600 0.132 0.000 1.048 68 K CA 1.173 57.526 56.287 0.109 0.000 0.966 68 K CB -0.096 32.447 32.500 0.071 0.000 0.754 68 K HN 0.267 nan 8.250 nan 0.000 0.466 69 E N 0.209 120.495 120.200 0.143 0.000 2.051 69 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 69 E C 1.729 178.397 176.600 0.113 0.000 0.991 69 E CA 1.088 57.557 56.400 0.114 0.000 0.799 69 E CB -0.170 29.612 29.700 0.137 0.000 0.748 69 E HN 0.181 nan 8.360 nan 0.000 0.449 70 F N 1.486 121.445 119.950 0.015 0.000 2.069 70 F HA -0.275 4.252 4.527 0.000 0.000 0.298 70 F C 2.276 178.068 175.800 -0.013 0.000 1.113 70 F CA 1.674 59.670 58.000 -0.006 0.000 1.214 70 F CB -0.316 38.690 39.000 0.011 0.000 0.978 70 F HN -0.026 nan 8.300 nan 0.000 0.474 71 A N -0.855 122.105 122.820 0.233 0.000 1.883 71 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 71 A C 2.017 179.609 177.584 0.013 0.000 1.186 71 A CA 2.123 54.231 52.037 0.119 0.000 0.624 71 A CB -1.427 17.653 19.000 0.134 0.000 0.822 71 A HN 0.669 nan 8.150 nan 0.000 0.444 72 H N -0.060 118.980 119.070 -0.051 0.000 2.353 72 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 72 H C 1.698 176.928 175.328 -0.163 0.000 1.090 72 H CA 1.923 57.913 56.048 -0.096 0.000 1.327 72 H CB -0.286 29.420 29.762 -0.095 0.000 1.383 72 H HN 0.359 nan 8.280 nan 0.000 0.508 73 L N 0.007 121.044 121.223 -0.309 0.000 2.191 73 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 73 L C 2.505 179.141 176.870 -0.390 0.000 1.103 73 L CA 1.231 55.826 54.840 -0.408 0.000 0.769 73 L CB -0.468 41.375 42.059 -0.361 0.000 0.908 73 L HN 0.452 nan 8.230 nan 0.000 0.438 74 Q N -0.362 119.226 119.800 -0.354 0.000 2.181 74 Q HA -0.201 4.139 4.340 -0.000 0.000 0.205 74 Q C 2.126 177.999 176.000 -0.211 0.000 0.980 74 Q CA 2.086 57.728 55.803 -0.269 0.000 0.862 74 Q CB -0.140 28.482 28.738 -0.193 0.000 0.905 74 Q HN 0.626 nan 8.270 nan 0.000 0.429 75 T N -2.104 112.301 114.554 -0.249 0.000 3.113 75 T HA 0.025 4.375 4.350 -0.000 0.000 0.263 75 T C 1.453 176.022 174.700 -0.219 0.000 1.143 75 T CA 0.386 62.360 62.100 -0.210 0.000 1.090 75 T CB -0.048 68.692 68.868 -0.214 0.000 0.922 75 T HN 0.168 nan 8.240 nan 0.000 0.521 76 L N -0.192 120.872 121.223 -0.265 0.000 2.567 76 L HA 0.446 4.786 4.340 -0.000 0.000 0.225 76 L C 0.492 177.350 176.870 -0.019 0.000 1.119 76 L CA 0.016 54.740 54.840 -0.192 0.000 0.871 76 L CB -0.062 41.757 42.059 -0.400 0.000 1.036 76 L HN 0.240 nan 8.230 nan 0.000 0.459 77 L N 0.960 122.143 121.223 -0.068 0.000 2.334 77 L HA 0.463 4.803 4.340 -0.000 0.000 0.276 77 L C -2.195 174.650 176.870 -0.041 0.000 1.014 77 L CA -1.992 52.826 54.840 -0.036 0.000 0.815 77 L CB 1.643 43.676 42.059 -0.043 0.000 1.268 77 L HN -0.211 nan 8.230 nan 0.000 0.428 78 P HA 0.168 nan 4.420 nan 0.000 0.275 78 P C -1.160 176.159 177.300 0.030 0.000 1.227 78 P CA -0.373 62.716 63.100 -0.017 0.000 0.781 78 P CB 0.863 32.547 31.700 -0.027 0.000 0.906 79 K N 3.211 123.578 120.400 -0.055 0.000 2.118 79 K HA 0.377 4.697 4.320 -0.000 0.000 0.264 79 K C -1.960 174.461 176.600 -0.299 0.000 1.000 79 K CA -1.710 54.474 56.287 -0.172 0.000 0.929 79 K CB -0.037 32.372 32.500 -0.152 0.000 1.021 79 K HN 0.417 nan 8.250 nan 0.000 0.463 80 P HA 0.113 nan 4.420 nan 0.000 0.272 80 P C -2.463 174.627 177.300 -0.351 0.000 1.230 80 P CA -1.130 61.507 63.100 -0.772 0.000 0.788 80 P CB -0.393 30.458 31.700 -1.415 0.000 0.949 81 P HA 0.045 nan 4.420 nan 0.000 0.271 81 P C 0.873 177.941 177.300 -0.387 0.000 1.244 81 P CA -0.022 62.902 63.100 -0.294 0.000 0.793 81 P CB 0.816 32.273 31.700 -0.406 0.000 0.984 82 E N -0.071 119.954 120.200 -0.293 0.000 2.153 82 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 82 E C 1.559 178.074 176.600 -0.142 0.000 0.988 82 E CA 0.768 57.079 56.400 -0.148 0.000 0.811 82 E CB -0.135 29.550 29.700 -0.025 0.000 0.746 82 E HN 0.530 nan 8.360 nan 0.000 0.466 83 H N -1.859 117.173 119.070 -0.063 0.000 2.551 83 H HA -0.015 4.541 4.556 -0.000 0.000 0.266 83 H C 0.390 175.582 175.328 -0.226 0.000 0.977 83 H CA 0.194 56.174 56.048 -0.113 0.000 1.163 83 H CB -0.919 28.767 29.762 -0.127 0.000 1.381 83 H HN 0.163 nan 8.280 nan 0.000 0.581 84 H N 4.260 123.019 119.070 -0.519 0.000 3.038 84 H HA 0.017 4.573 4.556 -0.000 0.000 0.338 84 H C -1.403 173.763 175.328 -0.269 0.000 1.041 84 H CA -0.865 54.919 56.048 -0.439 0.000 1.394 84 H CB 1.029 30.614 29.762 -0.294 0.000 1.357 84 H HN 0.148 nan 8.280 nan 0.000 0.600 85 P HA 0.085 nan 4.420 nan 0.000 0.259 85 P C -0.908 175.973 177.300 -0.699 0.000 1.530 85 P CA 0.099 62.535 63.100 -1.107 0.000 1.022 85 P CB 0.289 31.436 31.700 -0.922 0.000 1.514 86 H N 0.348 119.225 119.070 -0.322 0.000 2.541 86 H HA 0.327 4.883 4.556 -0.000 0.000 0.316 86 H C -0.530 174.666 175.328 -0.220 0.000 1.043 86 H CA -0.298 55.668 56.048 -0.137 0.000 1.232 86 H CB 0.664 30.386 29.762 -0.067 0.000 1.406 86 H HN 0.068 nan 8.280 nan 0.000 0.469 87 Y N -0.316 120.098 120.300 0.191 0.000 2.509 87 Y HA 0.377 4.927 4.550 -0.000 0.000 0.341 87 Y C 1.090 177.052 175.900 0.104 0.000 1.038 87 Y CA -0.836 57.345 58.100 0.136 0.000 1.089 87 Y CB 1.720 40.234 38.460 0.091 0.000 1.241 87 Y HN 0.675 nan 8.280 nan 0.000 0.468 88 A N 2.068 125.032 122.820 0.241 0.000 2.021 88 A HA 0.223 4.543 4.320 -0.000 0.000 0.216 88 A C -0.120 177.747 177.584 0.472 0.000 1.163 88 A CA 1.054 53.272 52.037 0.301 0.000 0.676 88 A CB -0.437 18.764 19.000 0.335 0.000 0.818 88 A HN 0.705 nan 8.150 nan 0.000 0.453 89 F N -3.964 116.137 119.950 0.251 0.000 2.858 89 F HA 0.695 5.222 4.527 -0.000 0.000 0.319 89 F C -1.018 174.938 175.800 0.260 0.000 1.166 89 F CA -1.606 56.532 58.000 0.232 0.000 0.899 89 F CB 0.777 39.912 39.000 0.225 0.000 1.332 89 F HN -0.203 nan 8.300 nan 0.000 0.461 90 R N 1.248 121.966 120.500 0.364 0.000 2.514 90 R HA 0.757 5.097 4.340 -0.000 0.000 0.301 90 R C -1.634 174.918 176.300 0.419 0.000 0.962 90 R CA -0.792 55.422 56.100 0.190 0.000 0.882 90 R CB 2.092 32.482 30.300 0.150 0.000 1.143 90 R HN 0.699 nan 8.270 nan 0.000 0.452 91 F N 1.097 121.115 119.950 0.113 0.000 2.626 91 F HA 0.688 5.215 4.527 -0.000 0.000 0.311 91 F C -0.847 174.938 175.800 -0.024 0.000 1.088 91 F CA -1.534 56.540 58.000 0.123 0.000 0.949 91 F CB 1.168 40.267 39.000 0.166 0.000 1.322 91 F HN 0.439 nan 8.300 nan 0.000 0.461 92 I N -0.390 120.189 120.570 0.014 0.000 2.910 92 I HA 0.686 4.856 4.170 -0.000 0.000 0.310 92 I C -1.497 174.694 176.117 0.124 0.000 1.043 92 I CA -0.644 60.609 61.300 -0.078 0.000 1.053 92 I CB 2.204 40.051 38.000 -0.255 0.000 1.242 92 I HN 0.600 nan 8.210 nan 0.000 0.452 93 D N 4.701 125.144 120.400 0.072 0.000 2.438 93 D HA 0.465 5.105 4.640 -0.000 0.000 0.257 93 D C -0.895 175.390 176.300 -0.025 0.000 1.148 93 D CA -0.207 53.845 54.000 0.087 0.000 0.902 93 D CB 0.935 41.800 40.800 0.109 0.000 1.062 93 D HN 0.508 nan 8.370 nan 0.000 0.518 94 L N 2.808 124.036 121.223 0.008 0.000 2.334 94 L HA 0.412 4.752 4.340 -0.000 0.000 0.277 94 L C 0.321 177.192 176.870 0.002 0.000 1.075 94 L CA -0.960 53.817 54.840 -0.105 0.000 0.804 94 L CB 0.534 42.541 42.059 -0.086 0.000 1.174 94 L HN 0.321 nan 8.230 nan 0.000 0.438 95 F N 0.766 120.757 119.950 0.068 0.000 2.969 95 F HA -0.277 4.250 4.527 0.000 0.000 0.273 95 F C 1.374 177.216 175.800 0.070 0.000 0.986 95 F CA 0.632 58.688 58.000 0.095 0.000 0.926 95 F CB -1.661 37.413 39.000 0.123 0.000 0.887 95 F HN 0.621 nan 8.300 nan 0.000 0.816 96 A N 0.083 122.959 122.820 0.093 0.000 2.066 96 A HA 0.359 4.679 4.320 -0.000 0.000 0.218 96 A C 2.328 180.022 177.584 0.183 0.000 1.157 96 A CA 1.517 53.612 52.037 0.097 0.000 0.670 96 A CB -0.795 18.167 19.000 -0.063 0.000 0.804 96 A HN 1.841 nan 8.150 nan 0.000 0.453 97 G N 0.383 109.274 108.800 0.151 0.000 2.622 97 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.307 97 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.307 97 G C 0.785 175.817 174.900 0.219 0.000 1.226 97 G CA 0.978 46.172 45.100 0.157 0.000 0.997 97 G HN 1.378 nan 8.290 nan 0.000 0.551 98 I N -1.205 119.522 120.570 0.261 0.000 3.891 98 I HA 0.597 4.767 4.170 -0.000 0.000 0.331 98 I C 1.417 177.862 176.117 0.547 0.000 1.406 98 I CA 0.726 62.219 61.300 0.321 0.000 1.139 98 I CB 0.111 38.119 38.000 0.013 0.000 1.056 98 I HN 2.142 nan 8.210 nan 0.000 0.399 99 G N 1.013 110.165 108.800 0.587 0.000 2.134 99 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.209 99 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.209 99 G C 0.914 176.089 174.900 0.459 0.000 0.993 99 G CA -0.090 45.283 45.100 0.455 0.000 0.669 99 G HN 0.588 nan 8.290 nan 0.000 0.519 100 G N 0.670 109.767 108.800 0.495 0.000 2.476 100 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 100 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 100 G C 1.742 176.686 174.900 0.072 0.000 1.164 100 G CA 1.498 46.739 45.100 0.235 0.000 0.768 100 G HN 0.703 nan 8.290 nan 0.000 0.560 101 I N -0.055 120.534 120.570 0.032 0.000 2.406 101 I HA -0.002 4.168 4.170 -0.000 0.000 0.249 101 I C 2.722 178.938 176.117 0.166 0.000 1.122 101 I CA 0.787 62.078 61.300 -0.015 0.000 1.431 101 I CB -0.249 37.618 38.000 -0.222 0.000 1.087 101 I HN 0.108 nan 8.210 nan 0.000 0.424 102 R N 1.704 122.292 120.500 0.146 0.000 2.091 102 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 102 R C 2.434 178.833 176.300 0.164 0.000 1.136 102 R CA 1.552 57.737 56.100 0.142 0.000 0.959 102 R CB -0.138 30.201 30.300 0.066 0.000 0.856 102 R HN 0.256 nan 8.270 nan 0.000 0.437 103 R N -0.569 120.048 120.500 0.195 0.000 2.096 103 R HA -0.129 4.211 4.340 -0.000 0.000 0.240 103 R C 2.424 178.801 176.300 0.128 0.000 1.139 103 R CA 1.551 57.781 56.100 0.217 0.000 0.952 103 R CB -0.697 29.707 30.300 0.172 0.000 0.854 103 R HN 0.448 nan 8.270 nan 0.000 0.436 104 G N 0.107 108.952 108.800 0.074 0.000 2.422 104 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 104 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 104 G C 1.105 175.883 174.900 -0.203 0.000 1.146 104 G CA 0.602 45.651 45.100 -0.085 0.000 0.769 104 G HN 0.212 nan 8.290 nan 0.000 0.547 105 F N 0.367 120.286 119.950 -0.051 0.000 2.416 105 F HA 0.220 4.747 4.527 -0.000 0.000 0.296 105 F C 2.593 178.393 175.800 -0.000 0.000 1.099 105 F CA 0.726 58.680 58.000 -0.077 0.000 1.427 105 F CB 0.106 38.805 39.000 -0.501 0.000 1.079 105 F HN 0.124 nan 8.300 nan 0.000 0.536 106 E N -0.078 120.237 120.200 0.193 0.000 2.150 106 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 106 E C 2.168 178.934 176.600 0.276 0.000 0.985 106 E CA 1.114 57.711 56.400 0.328 0.000 0.814 106 E CB -0.079 29.841 29.700 0.366 0.000 0.752 106 E HN 0.226 nan 8.360 nan 0.000 0.466 107 S N 0.758 116.569 115.700 0.184 0.000 2.442 107 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 107 S C 1.714 176.395 174.600 0.135 0.000 1.007 107 S CA 0.802 59.088 58.200 0.143 0.000 0.965 107 S CB -0.200 63.042 63.200 0.069 0.000 0.773 107 S HN 0.374 nan 8.310 nan 0.000 0.504 108 I N -2.170 118.497 120.570 0.162 0.000 3.874 108 I HA 0.562 4.732 4.170 -0.000 0.000 0.331 108 I C 0.998 177.294 176.117 0.298 0.000 1.489 108 I CA -0.040 61.381 61.300 0.202 0.000 1.187 108 I CB -0.311 37.791 38.000 0.170 0.000 1.150 108 I HN 0.174 nan 8.210 nan 0.000 0.412 109 G N 0.731 109.637 108.800 0.176 0.000 2.141 109 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 109 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 109 G C 0.583 175.531 174.900 0.081 0.000 0.982 109 G CA -0.265 44.838 45.100 0.004 0.000 0.662 109 G HN 0.899 nan 8.290 nan 0.000 0.527 110 G N -0.660 108.052 108.800 -0.147 0.000 2.483 110 G HA2 0.476 4.436 3.960 -0.000 0.000 0.248 110 G HA3 0.476 4.436 3.960 -0.000 0.000 0.248 110 G C -0.034 174.885 174.900 0.032 0.000 1.248 110 G CA 0.378 45.026 45.100 -0.754 0.000 0.838 110 G HN 0.566 nan 8.290 nan 0.000 0.566 111 Q N 0.514 120.135 119.800 -0.299 0.000 2.325 111 Q HA 0.345 4.685 4.340 -0.000 0.000 0.262 111 Q C -0.531 174.939 176.000 -0.883 0.000 0.968 111 Q CA -0.788 54.624 55.803 -0.652 0.000 0.877 111 Q CB 1.273 29.521 28.738 -0.817 0.000 1.253 111 Q HN 0.578 nan 8.270 nan 0.000 0.448 112 C N 4.693 123.362 119.300 -1.051 0.000 2.499 112 C HA 0.376 4.836 4.460 -0.000 0.000 0.386 112 C C 1.312 176.015 174.990 -0.479 0.000 1.293 112 C CA -0.234 58.034 59.018 -1.250 0.000 1.884 112 C CB -0.542 26.685 27.740 -0.856 0.000 2.509 112 C HN 0.803 nan 8.230 nan 0.000 0.566 113 V N 3.402 123.115 119.914 -0.335 0.000 3.477 113 V HA 0.490 4.610 4.120 -0.000 0.000 0.297 113 V C -0.110 175.921 176.094 -0.105 0.000 1.433 113 V CA -0.009 62.210 62.300 -0.135 0.000 1.052 113 V CB -0.690 31.065 31.823 -0.113 0.000 0.895 113 V HN 0.740 nan 8.190 nan 0.000 0.438 114 F N -0.084 119.648 119.950 -0.364 0.000 2.669 114 F HA 0.677 5.204 4.527 -0.000 0.000 0.315 114 F C -1.182 174.374 175.800 -0.407 0.000 1.109 114 F CA -0.012 57.680 58.000 -0.513 0.000 1.028 114 F CB 1.609 40.399 39.000 -0.351 0.000 1.287 114 F HN -0.122 nan 8.300 nan 0.000 0.452 115 T N 3.603 117.320 114.554 -1.395 0.000 2.881 115 T HA 0.542 4.892 4.350 -0.000 0.000 0.290 115 T C -1.392 172.623 174.700 -1.141 0.000 1.000 115 T CA -0.764 60.771 62.100 -0.942 0.000 0.978 115 T CB 1.672 70.097 68.868 -0.739 0.000 0.997 115 T HN 0.593 nan 8.240 nan 0.000 0.443 116 S N 2.257 117.549 115.700 -0.679 0.000 2.552 116 S HA 0.671 5.141 4.470 -0.000 0.000 0.314 116 S C -1.314 173.111 174.600 -0.291 0.000 1.099 116 S CA -0.522 57.411 58.200 -0.446 0.000 1.070 116 S CB 0.919 63.937 63.200 -0.303 0.000 0.998 116 S HN 0.718 nan 8.310 nan 0.000 0.474 117 E N 4.793 124.885 120.200 -0.179 0.000 2.343 117 E HA 0.272 4.622 4.350 -0.000 0.000 0.288 117 E C 0.211 176.801 176.600 -0.017 0.000 0.907 117 E CA -0.708 55.649 56.400 -0.072 0.000 0.792 117 E CB 0.239 29.847 29.700 -0.154 0.000 1.275 117 E HN 0.727 nan 8.360 nan 0.000 0.402 118 W N 5.126 126.402 121.300 -0.041 0.000 2.658 118 W HA 0.201 4.861 4.660 -0.000 0.000 0.263 118 W C -0.170 176.325 176.519 -0.040 0.000 1.274 118 W CA -0.021 57.306 57.345 -0.030 0.000 1.343 118 W CB 0.026 29.501 29.460 0.026 0.000 1.106 118 W HN 0.430 nan 8.180 nan 0.000 0.615 119 N N 2.876 120.943 118.700 -1.056 0.000 2.406 119 N HA 0.033 4.773 4.740 -0.000 0.000 0.251 119 N C 0.806 175.948 175.510 -0.613 0.000 1.069 119 N CA 0.196 52.505 53.050 -1.234 0.000 0.947 119 N CB 1.095 38.981 38.487 -1.003 0.000 1.111 119 N HN 0.082 nan 8.380 nan 0.000 0.497 120 K N 2.212 122.274 120.400 -0.563 0.000 2.103 120 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 120 K C 1.179 177.493 176.600 -0.477 0.000 1.048 120 K CA 1.152 57.150 56.287 -0.481 0.000 0.930 120 K CB 0.035 32.239 32.500 -0.495 0.000 0.716 120 K HN 0.615 nan 8.250 nan 0.000 0.444 121 H N -0.096 118.790 119.070 -0.307 0.000 2.395 121 H HA 0.012 4.568 4.556 0.000 0.000 0.299 121 H C 2.134 177.312 175.328 -0.250 0.000 1.070 121 H CA 1.231 57.125 56.048 -0.256 0.000 1.356 121 H CB -0.022 29.605 29.762 -0.225 0.000 1.401 121 H HN 0.238 nan 8.280 nan 0.000 0.524 122 A N 0.964 123.691 122.820 -0.155 0.000 1.933 122 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 122 A C 2.783 180.302 177.584 -0.109 0.000 1.175 122 A CA 1.318 53.274 52.037 -0.135 0.000 0.628 122 A CB -0.828 18.091 19.000 -0.135 0.000 0.814 122 A HN 0.193 nan 8.150 nan 0.000 0.444 123 V N 0.084 119.876 119.914 -0.203 0.000 2.392 123 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 123 V C 2.643 178.608 176.094 -0.215 0.000 1.059 123 V CA 2.317 64.471 62.300 -0.243 0.000 1.051 123 V CB -0.843 30.738 31.823 -0.403 0.000 0.658 123 V HN 0.544 nan 8.190 nan 0.000 0.455 124 R N -0.388 119.964 120.500 -0.248 0.000 2.073 124 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 124 R C 2.427 178.579 176.300 -0.247 0.000 1.134 124 R CA 1.960 57.896 56.100 -0.275 0.000 0.952 124 R CB -0.768 29.364 30.300 -0.279 0.000 0.850 124 R HN 0.463 nan 8.270 nan 0.000 0.433 125 T N 0.309 114.751 114.554 -0.187 0.000 2.821 125 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 125 T C 1.420 176.055 174.700 -0.109 0.000 1.046 125 T CA 1.221 63.201 62.100 -0.200 0.000 1.139 125 T CB -0.359 68.400 68.868 -0.181 0.000 0.871 125 T HN 0.304 nan 8.240 nan 0.000 0.454 126 Y N 2.032 122.283 120.300 -0.082 0.000 2.097 126 Y HA -0.206 4.344 4.550 -0.000 0.000 0.282 126 Y C 2.316 178.254 175.900 0.064 0.000 1.152 126 Y CA 1.564 59.725 58.100 0.102 0.000 1.136 126 Y CB -0.076 38.460 38.460 0.127 0.000 0.975 126 Y HN 0.060 nan 8.280 nan 0.000 0.498 127 K N -0.245 120.254 120.400 0.165 0.000 2.147 127 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 127 K C 2.182 178.704 176.600 -0.130 0.000 1.049 127 K CA 0.897 57.200 56.287 0.027 0.000 0.936 127 K CB -0.295 32.131 32.500 -0.122 0.000 0.722 127 K HN 0.416 nan 8.250 nan 0.000 0.446 128 A N 1.415 124.091 122.820 -0.239 0.000 2.067 128 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 128 A C 1.471 178.871 177.584 -0.306 0.000 1.158 128 A CA 1.222 53.077 52.037 -0.304 0.000 0.661 128 A CB -0.059 18.692 19.000 -0.414 0.000 0.801 128 A HN 0.253 nan 8.150 nan 0.000 0.452 129 N N -1.375 117.102 118.700 -0.371 0.000 2.166 129 N HA 0.073 4.813 4.740 -0.000 0.000 0.213 129 N C -0.792 174.344 175.510 -0.623 0.000 1.222 129 N CA 0.070 52.819 53.050 -0.501 0.000 0.900 129 N CB 0.545 38.641 38.487 -0.651 0.000 1.055 129 N HN 0.466 nan 8.380 nan 0.000 0.515 130 H N -0.046 118.917 119.070 -0.179 0.000 2.658 130 H HA 0.118 4.674 4.556 -0.000 0.000 0.337 130 H C -1.073 174.200 175.328 -0.092 0.000 1.009 130 H CA -0.620 55.327 56.048 -0.168 0.000 1.231 130 H CB 1.251 30.754 29.762 -0.431 0.000 1.508 130 H HN 0.080 nan 8.280 nan 0.000 0.517 131 Y N 2.633 122.910 120.300 -0.039 0.000 2.544 131 Y HA 0.120 4.670 4.550 -0.000 0.000 0.330 131 Y C -0.434 175.394 175.900 -0.121 0.000 1.136 131 Y CA -0.021 58.031 58.100 -0.080 0.000 1.417 131 Y CB 0.329 38.725 38.460 -0.107 0.000 1.229 131 Y HN 0.527 nan 8.280 nan 0.000 0.532 132 C N 6.954 125.795 119.300 -0.766 0.000 2.383 132 C HA 0.213 4.673 4.460 -0.000 0.000 0.330 132 C C -0.779 173.805 174.990 -0.677 0.000 1.168 132 C CA -1.115 57.512 59.018 -0.651 0.000 1.374 132 C CB 0.244 27.764 27.740 -0.367 0.000 2.014 132 C HN 0.766 nan 8.230 nan 0.000 0.439 133 D N 4.734 124.824 120.400 -0.518 0.000 2.317 133 D HA 0.275 4.915 4.640 -0.000 0.000 0.234 133 D C -1.117 175.150 176.300 -0.055 0.000 1.112 133 D CA -1.981 51.862 54.000 -0.260 0.000 0.840 133 D CB 1.664 42.458 40.800 -0.010 0.000 1.078 133 D HN 0.253 nan 8.370 nan 0.000 0.486 134 P HA -0.090 nan 4.420 nan 0.000 0.225 134 P C 0.908 178.249 177.300 0.068 0.000 1.148 134 P CA 0.534 63.665 63.100 0.053 0.000 0.779 134 P CB 0.223 31.950 31.700 0.044 0.000 0.780 135 A N 0.240 123.092 122.820 0.054 0.000 2.067 135 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 135 A C 1.904 179.515 177.584 0.045 0.000 1.158 135 A CA 2.051 54.120 52.037 0.053 0.000 0.661 135 A CB -1.201 17.835 19.000 0.059 0.000 0.801 135 A HN 0.388 nan 8.150 nan 0.000 0.452 136 T N -5.067 109.516 114.554 0.049 0.000 3.087 136 T HA 0.280 4.630 4.350 -0.000 0.000 0.283 136 T C 0.011 174.730 174.700 0.032 0.000 0.956 136 T CA 0.039 62.156 62.100 0.028 0.000 0.894 136 T CB -0.136 68.748 68.868 0.026 0.000 1.160 136 T HN 0.487 nan 8.240 nan 0.000 0.532 137 H N -0.119 118.903 119.070 -0.080 0.000 2.996 137 H HA 0.587 5.143 4.556 -0.000 0.000 0.368 137 H C -2.079 173.206 175.328 -0.071 0.000 1.185 137 H CA -0.285 55.675 56.048 -0.147 0.000 1.160 137 H CB 2.361 31.959 29.762 -0.273 0.000 1.820 137 H HN 0.339 nan 8.280 nan 0.000 0.547 138 H N 2.254 120.801 119.070 -0.871 0.000 2.980 138 H HA 0.412 4.968 4.556 -0.000 0.000 0.367 138 H C -1.430 173.337 175.328 -0.935 0.000 1.206 138 H CA -0.336 55.386 56.048 -0.544 0.000 1.126 138 H CB 1.429 31.104 29.762 -0.146 0.000 1.838 138 H HN 0.319 nan 8.280 nan 0.000 0.552 139 F N 1.771 121.355 119.950 -0.610 0.000 2.458 139 F HA 0.342 4.869 4.527 -0.000 0.000 0.330 139 F C 0.379 175.991 175.800 -0.314 0.000 1.082 139 F CA -0.503 57.174 58.000 -0.537 0.000 0.995 139 F CB 1.400 40.158 39.000 -0.403 0.000 1.170 139 F HN 0.455 nan 8.300 nan 0.000 0.478 140 N N 1.754 120.342 118.700 -0.187 0.000 2.240 140 N HA 0.221 4.961 4.740 -0.000 0.000 0.302 140 N C -0.253 175.222 175.510 -0.058 0.000 1.106 140 N CA -0.309 52.728 53.050 -0.022 0.000 0.778 140 N CB 2.206 40.742 38.487 0.082 0.000 1.431 140 N HN 0.757 nan 8.380 nan 0.000 0.479 141 E N 0.564 120.758 120.200 -0.009 0.000 2.110 141 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 141 E C -0.717 175.919 176.600 0.060 0.000 0.950 141 E CA 0.533 56.937 56.400 0.006 0.000 0.840 141 E CB 0.312 30.019 29.700 0.011 0.000 0.809 141 E HN 0.575 nan 8.360 nan 0.000 0.465 142 D N 0.958 121.385 120.400 0.044 0.000 2.392 142 D HA 0.095 4.735 4.640 -0.000 0.000 0.228 142 D C 0.607 176.906 176.300 -0.002 0.000 1.074 142 D CA -0.156 53.864 54.000 0.034 0.000 0.838 142 D CB 1.980 42.788 40.800 0.013 0.000 1.067 142 D HN 0.020 nan 8.370 nan 0.000 0.511 143 I N 3.312 123.874 120.570 -0.013 0.000 2.493 143 I HA -0.212 3.958 4.170 -0.000 0.000 0.254 143 I C 2.450 178.559 176.117 -0.013 0.000 1.160 143 I CA 1.241 62.524 61.300 -0.028 0.000 1.445 143 I CB -0.026 37.919 38.000 -0.091 0.000 1.086 143 I HN 0.333 nan 8.210 nan 0.000 0.433 144 R N -0.310 120.179 120.500 -0.020 0.000 2.193 144 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 144 R C 1.326 177.632 176.300 0.009 0.000 1.110 144 R CA 1.594 57.683 56.100 -0.018 0.000 0.988 144 R CB -0.926 29.285 30.300 -0.148 0.000 0.871 144 R HN 0.248 nan 8.270 nan 0.000 0.458 145 D N 1.011 121.393 120.400 -0.030 0.000 2.218 145 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 145 D C 1.843 178.150 176.300 0.011 0.000 0.976 145 D CA 1.052 55.062 54.000 0.017 0.000 0.853 145 D CB 0.045 40.840 40.800 -0.008 0.000 0.939 145 D HN 0.401 nan 8.370 nan 0.000 0.481 146 I N 0.272 120.815 120.570 -0.046 0.000 2.628 146 I HA -0.129 4.041 4.170 -0.000 0.000 0.255 146 I C 2.358 178.526 176.117 0.086 0.000 1.119 146 I CA 1.055 62.301 61.300 -0.090 0.000 1.448 146 I CB -0.103 37.775 38.000 -0.204 0.000 1.133 146 I HN -0.004 nan 8.210 nan 0.000 0.438 147 T N -1.052 113.520 114.554 0.030 0.000 3.023 147 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 147 T C 1.249 175.975 174.700 0.043 0.000 1.093 147 T CA 0.100 62.211 62.100 0.019 0.000 1.129 147 T CB -0.245 68.606 68.868 -0.028 0.000 0.899 147 T HN 0.288 nan 8.240 nan 0.000 0.491 148 L N 1.310 122.582 121.223 0.081 0.000 3.843 148 L HA -0.245 4.095 4.340 -0.000 0.000 0.411 148 L C 1.811 178.736 176.870 0.091 0.000 1.205 148 L CA 0.327 55.187 54.840 0.034 0.000 0.945 148 L CB -2.898 39.055 42.059 -0.177 0.000 1.929 148 L HN 0.602 nan 8.230 nan 0.000 0.934 149 S N -0.840 115.012 115.700 0.254 0.000 2.442 149 S HA -0.141 4.329 4.470 -0.000 0.000 0.236 149 S C 1.675 176.407 174.600 0.221 0.000 1.007 149 S CA 1.134 59.519 58.200 0.309 0.000 0.965 149 S CB -0.388 63.078 63.200 0.445 0.000 0.773 149 S HN 0.784 nan 8.310 nan 0.000 0.504 150 H N 0.711 119.804 119.070 0.038 0.000 2.539 150 H HA 0.285 4.841 4.556 -0.000 0.000 0.267 150 H C -0.017 175.306 175.328 -0.009 0.000 0.982 150 H CA -0.026 56.026 56.048 0.007 0.000 1.146 150 H CB -0.536 29.228 29.762 0.004 0.000 1.382 150 H HN 0.523 nan 8.280 nan 0.000 0.577 151 Q N 1.806 121.385 119.800 -0.369 0.000 2.509 151 Q HA 0.110 4.450 4.340 -0.000 0.000 0.236 151 Q C 0.006 175.920 176.000 -0.143 0.000 1.073 151 Q CA -0.395 55.218 55.803 -0.317 0.000 0.867 151 Q CB 1.280 29.772 28.738 -0.410 0.000 1.181 151 Q HN 0.258 nan 8.270 nan 0.000 0.526 152 E N 0.947 121.089 120.200 -0.097 0.000 2.130 152 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 152 E C 1.824 178.392 176.600 -0.054 0.000 0.998 152 E CA 1.497 57.861 56.400 -0.061 0.000 0.806 152 E CB -0.166 29.503 29.700 -0.051 0.000 0.738 152 E HN 0.749 nan 8.360 nan 0.000 0.459 153 G N 0.593 109.355 108.800 -0.064 0.000 2.598 153 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.215 153 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.215 153 G C 0.348 175.218 174.900 -0.051 0.000 1.131 153 G CA -0.012 45.056 45.100 -0.052 0.000 0.785 153 G HN 0.115 nan 8.290 nan 0.000 0.539 154 V N 2.038 121.914 119.914 -0.063 0.000 2.432 154 V HA 0.319 4.439 4.120 -0.000 0.000 0.271 154 V C 0.910 176.986 176.094 -0.029 0.000 1.046 154 V CA -0.715 61.550 62.300 -0.057 0.000 0.945 154 V CB 0.914 32.683 31.823 -0.091 0.000 0.992 154 V HN 0.402 nan 8.190 nan 0.000 0.471 155 S N 3.018 118.707 115.700 -0.020 0.000 2.576 155 S HA 0.032 4.502 4.470 -0.000 0.000 0.272 155 S C 0.864 175.466 174.600 0.002 0.000 1.352 155 S CA -0.271 57.925 58.200 -0.006 0.000 1.021 155 S CB 0.657 63.853 63.200 -0.007 0.000 0.887 155 S HN 0.694 nan 8.310 nan 0.000 0.542 156 D N 0.950 121.357 120.400 0.012 0.000 2.123 156 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 156 D C 1.772 178.070 176.300 -0.003 0.000 0.992 156 D CA 1.644 55.651 54.000 0.013 0.000 0.833 156 D CB -0.287 40.523 40.800 0.018 0.000 0.954 156 D HN 0.780 nan 8.370 nan 0.000 0.455 157 E N 0.529 120.728 120.200 -0.003 0.000 2.107 157 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 157 E C 1.851 178.451 176.600 0.001 0.000 0.982 157 E CA 1.121 57.517 56.400 -0.005 0.000 0.809 157 E CB -0.337 29.360 29.700 -0.005 0.000 0.756 157 E HN 0.147 nan 8.360 nan 0.000 0.459 158 A N 0.711 123.533 122.820 0.003 0.000 1.930 158 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 158 A C 2.401 180.003 177.584 0.029 0.000 1.175 158 A CA 1.875 53.919 52.037 0.012 0.000 0.627 158 A CB -0.836 18.163 19.000 -0.001 0.000 0.815 158 A HN 0.335 nan 8.150 nan 0.000 0.443 159 A N -0.042 122.784 122.820 0.010 0.000 1.902 159 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 159 A C 2.495 180.101 177.584 0.038 0.000 1.181 159 A CA 2.024 54.071 52.037 0.017 0.000 0.623 159 A CB -0.977 18.019 19.000 -0.007 0.000 0.818 159 A HN 1.012 nan 8.150 nan 0.000 0.443 160 A N -0.354 122.468 122.820 0.003 0.000 1.902 160 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 160 A C 1.971 179.556 177.584 0.000 0.000 1.181 160 A CA 2.103 54.130 52.037 -0.016 0.000 0.623 160 A CB -0.501 18.481 19.000 -0.030 0.000 0.818 160 A HN 0.542 nan 8.150 nan 0.000 0.443 161 E N -0.713 119.498 120.200 0.018 0.000 2.077 161 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 161 E C 1.954 178.579 176.600 0.041 0.000 0.989 161 E CA 1.548 57.958 56.400 0.016 0.000 0.800 161 E CB -0.418 29.294 29.700 0.019 0.000 0.746 161 E HN 0.745 nan 8.360 nan 0.000 0.452 162 H N 0.043 119.109 119.070 -0.007 0.000 2.353 162 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 162 H C 2.144 177.509 175.328 0.062 0.000 1.090 162 H CA 1.771 57.839 56.048 0.033 0.000 1.327 162 H CB -0.106 29.673 29.762 0.029 0.000 1.383 162 H HN 0.243 nan 8.280 nan 0.000 0.508 163 I N 0.646 121.265 120.570 0.082 0.000 2.208 163 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 163 I C 2.764 178.824 176.117 -0.095 0.000 1.097 163 I CA 1.264 62.548 61.300 -0.027 0.000 1.363 163 I CB -0.230 37.733 38.000 -0.062 0.000 1.051 163 I HN 0.183 nan 8.210 nan 0.000 0.413 164 R N 0.328 120.779 120.500 -0.082 0.000 2.189 164 R HA -0.157 4.183 4.340 -0.000 0.000 0.223 164 R C 2.190 178.402 176.300 -0.145 0.000 1.092 164 R CA 0.887 56.924 56.100 -0.106 0.000 0.989 164 R CB -0.234 30.021 30.300 -0.075 0.000 0.876 164 R HN 0.546 nan 8.270 nan 0.000 0.457 165 Q N -0.947 118.748 119.800 -0.176 0.000 2.167 165 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 165 Q C 1.096 176.854 176.000 -0.403 0.000 0.970 165 Q CA 1.438 57.064 55.803 -0.295 0.000 0.855 165 Q CB 0.050 28.536 28.738 -0.420 0.000 0.911 165 Q HN 0.563 nan 8.270 nan 0.000 0.438 166 H N -1.235 117.653 119.070 -0.303 0.000 2.557 166 H HA 0.274 4.830 4.556 -0.000 0.000 0.281 166 H C 0.020 175.097 175.328 -0.418 0.000 0.990 166 H CA 0.162 56.027 56.048 -0.305 0.000 1.278 166 H CB 0.922 30.514 29.762 -0.283 0.000 1.451 166 H HN -0.014 nan 8.280 nan 0.000 0.516 167 I N 2.778 123.115 120.570 -0.388 0.000 2.355 167 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 167 I C -2.429 173.535 176.117 -0.255 0.000 0.999 167 I CA -2.314 58.624 61.300 -0.603 0.000 1.163 167 I CB 2.051 39.602 38.000 -0.748 0.000 1.316 167 I HN -0.072 nan 8.210 nan 0.000 0.454 168 P HA 0.171 nan 4.420 nan 0.000 0.275 168 P C -0.703 176.643 177.300 0.076 0.000 1.266 168 P CA -0.565 62.509 63.100 -0.044 0.000 0.793 168 P CB 0.486 32.168 31.700 -0.030 0.000 1.074 169 E N 0.650 120.874 120.200 0.040 0.000 2.415 169 E HA 0.107 4.457 4.350 -0.000 0.000 0.262 169 E C 0.169 176.844 176.600 0.124 0.000 1.038 169 E CA 0.391 56.805 56.400 0.024 0.000 0.921 169 E CB 0.023 29.714 29.700 -0.014 0.000 0.950 169 E HN 0.609 nan 8.360 nan 0.000 0.438 170 H N 0.125 119.213 119.070 0.030 0.000 3.042 170 H HA 0.199 4.755 4.556 -0.000 0.000 0.346 170 H C -0.800 174.601 175.328 0.121 0.000 1.294 170 H CA -0.835 55.260 56.048 0.079 0.000 1.141 170 H CB 1.089 30.894 29.762 0.072 0.000 1.872 170 H HN 0.400 nan 8.280 nan 0.000 0.541 171 D N 0.656 121.223 120.400 0.278 0.000 2.277 171 D HA 0.107 4.747 4.640 -0.000 0.000 0.209 171 D C 0.378 176.810 176.300 0.220 0.000 0.970 171 D CA 0.705 54.831 54.000 0.211 0.000 0.874 171 D CB 1.196 42.161 40.800 0.275 0.000 0.982 171 D HN 0.153 nan 8.370 nan 0.000 0.504 172 V N 1.954 122.089 119.914 0.367 0.000 2.525 172 V HA 0.280 4.400 4.120 -0.000 0.000 0.299 172 V C -0.471 175.820 176.094 0.329 0.000 1.034 172 V CA -0.859 61.590 62.300 0.248 0.000 0.863 172 V CB 2.764 34.663 31.823 0.127 0.000 0.999 172 V HN -0.011 nan 8.190 nan 0.000 0.423 173 L N 6.310 127.699 121.223 0.275 0.000 2.275 173 L HA 0.672 5.012 4.340 -0.000 0.000 0.288 173 L C -1.073 175.850 176.870 0.089 0.000 1.046 173 L CA -0.296 54.666 54.840 0.203 0.000 0.805 173 L CB 0.967 43.186 42.059 0.267 0.000 1.193 173 L HN 0.566 nan 8.230 nan 0.000 0.426 174 L N 5.927 127.171 121.223 0.034 0.000 2.307 174 L HA 0.853 5.193 4.340 -0.000 0.000 0.284 174 L C -0.313 176.604 176.870 0.079 0.000 1.023 174 L CA -0.534 54.303 54.840 -0.004 0.000 0.810 174 L CB 1.642 43.640 42.059 -0.102 0.000 1.231 174 L HN 0.752 nan 8.230 nan 0.000 0.423 175 A N 1.769 124.670 122.820 0.134 0.000 2.459 175 A HA 0.730 5.050 4.320 -0.000 0.000 0.296 175 A C -0.253 177.483 177.584 0.253 0.000 1.039 175 A CA -0.407 51.784 52.037 0.257 0.000 0.698 175 A CB 1.668 20.870 19.000 0.336 0.000 1.261 175 A HN 0.760 nan 8.150 nan 0.000 0.405 176 G N 2.064 111.017 108.800 0.256 0.000 2.655 176 G HA2 0.552 4.512 3.960 -0.000 0.000 0.334 176 G HA3 0.552 4.512 3.960 -0.000 0.000 0.334 176 G C -0.260 174.646 174.900 0.009 0.000 1.099 176 G CA -0.390 44.766 45.100 0.092 0.000 1.075 176 G HN 0.965 nan 8.290 nan 0.000 0.463 177 F N 2.182 122.048 119.950 -0.140 0.000 2.377 177 F HA 0.799 5.326 4.527 0.000 0.000 0.328 177 F C -2.510 173.090 175.800 -0.333 0.000 1.094 177 F CA -3.643 54.058 58.000 -0.499 0.000 1.093 177 F CB 0.562 39.410 39.000 -0.253 0.000 1.214 177 F HN 0.100 nan 8.300 nan 0.000 0.518 178 P HA 0.111 nan 4.420 nan 0.000 0.278 178 P C -0.983 176.246 177.300 -0.119 0.000 1.238 178 P CA -0.680 62.298 63.100 -0.204 0.000 0.794 178 P CB 0.999 32.593 31.700 -0.177 0.000 0.955 179 C N 3.893 123.072 119.300 -0.202 0.000 2.595 179 C HA 0.146 4.606 4.460 -0.000 0.000 0.374 179 C C -0.069 174.765 174.990 -0.259 0.000 1.250 179 C CA 0.244 59.097 59.018 -0.274 0.000 1.595 179 C CB -2.380 25.163 27.740 -0.328 0.000 2.257 179 C HN 0.442 nan 8.230 nan 0.000 0.568 180 Q N 6.881 126.512 119.800 -0.282 0.000 2.365 180 Q HA 0.530 4.870 4.340 -0.000 0.000 0.269 180 Q C -2.337 173.405 176.000 -0.430 0.000 1.061 180 Q CA -1.608 54.047 55.803 -0.245 0.000 0.816 180 Q CB 2.303 30.947 28.738 -0.156 0.000 1.325 180 Q HN 0.553 nan 8.270 nan 0.000 0.446 181 P HA 0.200 nan 4.420 nan 0.000 0.277 181 P C -1.132 175.997 177.300 -0.285 0.000 1.240 181 P CA -0.152 62.844 63.100 -0.174 0.000 0.798 181 P CB 0.644 32.372 31.700 0.047 0.000 0.979 202 D N 1.993 122.356 120.400 -0.063 0.000 2.178 202 D HA -0.079 4.561 4.640 -0.000 0.000 0.202 202 D C 2.018 178.216 176.300 -0.169 0.000 0.974 202 D CA 2.181 56.120 54.000 -0.103 0.000 0.841 202 D CB -0.157 40.563 40.800 -0.133 0.000 0.953 202 D HN 0.728 nan 8.370 nan 0.000 0.478 203 T N -2.509 111.945 114.554 -0.165 0.000 3.107 203 T HA 0.068 4.418 4.350 -0.000 0.000 0.249 203 T C 0.836 175.612 174.700 0.126 0.000 1.096 203 T CA -0.343 61.686 62.100 -0.119 0.000 1.012 203 T CB 0.123 69.018 68.868 0.045 0.000 0.977 203 T HN -0.038 nan 8.240 nan 0.000 0.527 204 Q N 0.504 120.223 119.800 -0.135 0.000 2.392 204 Q HA 0.414 4.754 4.340 -0.000 0.000 0.262 204 Q C 1.217 177.135 176.000 -0.138 0.000 1.003 204 Q CA 1.137 56.674 55.803 -0.443 0.000 0.888 204 Q CB 0.074 28.476 28.738 -0.561 0.000 1.260 204 Q HN 0.616 nan 8.270 nan 0.000 0.435 205 G N 1.650 110.359 108.800 -0.151 0.000 2.141 205 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.231 205 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.231 205 G C -0.068 174.874 174.900 0.070 0.000 0.984 205 G CA 0.273 45.362 45.100 -0.017 0.000 0.660 205 G HN 0.869 nan 8.290 nan 0.000 0.525 206 T N -2.613 112.035 114.554 0.156 0.000 2.906 206 T HA 0.699 5.049 4.350 -0.000 0.000 0.295 206 T C 1.305 176.151 174.700 0.244 0.000 1.075 206 T CA -0.328 61.892 62.100 0.201 0.000 1.005 206 T CB 1.831 70.876 68.868 0.295 0.000 1.136 206 T HN 0.218 nan 8.240 nan 0.000 0.498 207 L N 0.470 121.802 121.223 0.182 0.000 2.191 207 L HA 0.080 4.420 4.340 -0.000 0.000 0.212 207 L C 2.232 179.204 176.870 0.171 0.000 1.103 207 L CA 1.051 56.008 54.840 0.195 0.000 0.769 207 L CB -0.580 41.544 42.059 0.108 0.000 0.908 207 L HN 0.709 nan 8.230 nan 0.000 0.438 208 F N 0.427 120.370 119.950 -0.011 0.000 2.126 208 F HA -0.308 4.219 4.527 0.000 0.000 0.299 208 F C 2.284 178.022 175.800 -0.103 0.000 1.096 208 F CA 1.335 59.179 58.000 -0.260 0.000 1.255 208 F CB -0.448 38.437 39.000 -0.192 0.000 0.997 208 F HN 0.027 nan 8.300 nan 0.000 0.479 209 F N 1.569 121.450 119.950 -0.114 0.000 2.091 209 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 209 F C 2.295 177.964 175.800 -0.219 0.000 1.103 209 F CA 2.341 60.224 58.000 -0.196 0.000 1.228 209 F CB -0.814 38.171 39.000 -0.025 0.000 0.984 209 F HN -0.004 nan 8.300 nan 0.000 0.477 210 D N 0.038 120.355 120.400 -0.138 0.000 2.117 210 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 210 D C 2.526 178.657 176.300 -0.282 0.000 0.987 210 D CA 1.775 55.660 54.000 -0.193 0.000 0.829 210 D CB -0.490 40.337 40.800 0.044 0.000 0.961 210 D HN 0.291 nan 8.370 nan 0.000 0.460 211 V N 1.088 120.836 119.914 -0.276 0.000 2.343 211 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 211 V C 2.740 178.530 176.094 -0.506 0.000 1.051 211 V CA 0.948 63.055 62.300 -0.322 0.000 1.036 211 V CB -0.457 31.176 31.823 -0.317 0.000 0.654 211 V HN 0.039 nan 8.190 nan 0.000 0.451 212 V N -0.083 119.383 119.914 -0.746 0.000 2.343 212 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 212 V C 2.692 178.477 176.094 -0.515 0.000 1.051 212 V CA 1.870 63.752 62.300 -0.696 0.000 1.036 212 V CB -0.794 30.555 31.823 -0.789 0.000 0.654 212 V HN 0.460 nan 8.190 nan 0.000 0.451 213 R N -0.367 119.771 120.500 -0.602 0.000 2.105 213 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 213 R C 2.195 178.321 176.300 -0.290 0.000 1.135 213 R CA 1.649 57.462 56.100 -0.479 0.000 0.967 213 R CB -0.559 29.407 30.300 -0.556 0.000 0.861 213 R HN 0.471 nan 8.270 nan 0.000 0.442 214 I N 0.457 120.865 120.570 -0.271 0.000 2.252 214 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 214 I C 2.313 178.353 176.117 -0.129 0.000 1.102 214 I CA 1.115 62.309 61.300 -0.177 0.000 1.385 214 I CB -0.222 37.681 38.000 -0.161 0.000 1.064 214 I HN 0.052 nan 8.210 nan 0.000 0.414 215 I N 0.686 121.146 120.570 -0.184 0.000 2.226 215 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 215 I C 2.132 178.210 176.117 -0.064 0.000 1.100 215 I CA 1.564 62.779 61.300 -0.142 0.000 1.374 215 I CB -0.350 37.467 38.000 -0.305 0.000 1.057 215 I HN 0.236 nan 8.210 nan 0.000 0.413 216 D N 0.654 120.991 120.400 -0.105 0.000 2.149 216 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 216 D C 2.141 178.415 176.300 -0.045 0.000 0.972 216 D CA 1.277 55.246 54.000 -0.051 0.000 0.835 216 D CB 0.114 40.863 40.800 -0.086 0.000 0.966 216 D HN 0.288 nan 8.370 nan 0.000 0.476 217 A N -0.452 122.324 122.820 -0.073 0.000 2.014 217 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 217 A C 2.109 179.661 177.584 -0.054 0.000 1.163 217 A CA 0.865 52.865 52.037 -0.062 0.000 0.652 217 A CB -0.036 18.918 19.000 -0.076 0.000 0.808 217 A HN 0.024 nan 8.150 nan 0.000 0.449 218 R N -1.817 118.651 120.500 -0.054 0.000 2.344 218 R HA 0.117 4.457 4.340 -0.000 0.000 0.209 218 R C -0.221 176.016 176.300 -0.106 0.000 0.886 218 R CA 0.009 56.056 56.100 -0.087 0.000 1.040 218 R CB 0.152 30.409 30.300 -0.072 0.000 1.114 218 R HN 0.384 nan 8.270 nan 0.000 0.547 219 R N 0.685 121.177 120.500 -0.013 0.000 3.251 219 R HA -0.121 4.219 4.340 -0.000 0.000 0.249 219 R C -2.319 174.013 176.300 0.053 0.000 0.949 219 R CA 0.288 56.438 56.100 0.083 0.000 0.645 219 R CB -2.493 27.825 30.300 0.030 0.000 1.065 219 R HN 0.303 nan 8.270 nan 0.000 0.452 220 P HA 0.113 nan 4.420 nan 0.000 0.268 220 P C 0.429 177.820 177.300 0.151 0.000 1.208 220 P CA 0.129 63.213 63.100 -0.026 0.000 0.777 220 P CB 0.603 32.314 31.700 0.018 0.000 0.875 224 V N 3.234 123.331 119.914 0.306 0.000 2.482 224 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 224 V C -0.631 175.659 176.094 0.325 0.000 1.026 224 V CA -0.622 61.860 62.300 0.304 0.000 0.856 224 V CB 1.540 33.493 31.823 0.216 0.000 1.001 224 V HN 0.793 nan 8.190 nan 0.000 0.424 225 L N 3.872 125.335 121.223 0.399 0.000 2.329 225 L HA 0.728 5.068 4.340 -0.000 0.000 0.279 225 L C -0.109 176.945 176.870 0.307 0.000 1.014 225 L CA -0.491 54.556 54.840 0.345 0.000 0.814 225 L CB 2.058 44.376 42.059 0.432 0.000 1.257 225 L HN 0.570 nan 8.230 nan 0.000 0.424 226 E N 3.844 124.145 120.200 0.169 0.000 2.195 226 E HA 0.441 4.791 4.350 -0.000 0.000 0.271 226 E C -1.794 174.732 176.600 -0.124 0.000 0.923 226 E CA -0.323 56.157 56.400 0.134 0.000 0.790 226 E CB 2.478 32.215 29.700 0.061 0.000 1.155 226 E HN 0.727 nan 8.360 nan 0.000 0.402 227 N N 1.625 120.275 118.700 -0.082 0.000 3.039 227 N HA 0.189 4.929 4.740 -0.000 0.000 0.257 227 N C -0.830 174.626 175.510 -0.088 0.000 1.497 227 N CA -0.332 52.570 53.050 -0.247 0.000 0.861 227 N CB 1.825 40.079 38.487 -0.388 0.000 1.479 227 N HN 0.319 nan 8.380 nan 0.000 0.547 228 V N 0.694 120.539 119.914 -0.115 0.000 2.843 228 V HA 0.134 4.254 4.120 -0.000 0.000 0.305 228 V C 1.722 177.810 176.094 -0.010 0.000 1.065 228 V CA 0.058 62.330 62.300 -0.046 0.000 1.116 228 V CB 0.352 32.142 31.823 -0.055 0.000 0.968 228 V HN 0.876 nan 8.190 nan 0.000 0.487 229 K N 3.233 123.641 120.400 0.013 0.000 2.113 229 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 229 K C 1.252 177.849 176.600 -0.005 0.000 1.047 229 K CA 2.400 58.697 56.287 0.018 0.000 0.928 229 K CB -0.738 31.777 32.500 0.026 0.000 0.716 229 K HN 0.926 nan 8.250 nan 0.000 0.446 230 N N 0.737 119.434 118.700 -0.005 0.000 2.383 230 N HA -0.028 4.712 4.740 -0.000 0.000 0.192 230 N C 1.475 176.986 175.510 0.002 0.000 1.141 230 N CA -0.082 52.964 53.050 -0.007 0.000 0.851 230 N CB 0.217 38.712 38.487 0.012 0.000 0.976 230 N HN 0.058 nan 8.380 nan 0.000 0.465 231 L N 0.868 122.086 121.223 -0.008 0.000 2.064 231 L HA -0.222 4.118 4.340 -0.000 0.000 0.216 231 L C 1.912 178.804 176.870 0.035 0.000 1.077 231 L CA 1.836 56.690 54.840 0.023 0.000 0.766 231 L CB -0.512 41.585 42.059 0.063 0.000 0.890 231 L HN 0.122 nan 8.230 nan 0.000 0.435 232 K N -0.971 119.333 120.400 -0.161 0.000 2.147 232 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 232 K C 1.927 178.488 176.600 -0.065 0.000 1.049 232 K CA 1.574 57.667 56.287 -0.323 0.000 0.936 232 K CB -0.127 32.035 32.500 -0.563 0.000 0.722 232 K HN 0.515 nan 8.250 nan 0.000 0.446 233 S N -0.381 115.309 115.700 -0.016 0.000 2.425 233 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 233 S C 0.687 175.324 174.600 0.062 0.000 1.024 233 S CA -0.043 58.166 58.200 0.015 0.000 0.951 233 S CB -0.361 62.838 63.200 -0.003 0.000 0.796 233 S HN 0.347 nan 8.310 nan 0.000 0.498 234 H N 2.972 122.041 119.070 -0.001 0.000 3.167 234 H HA -0.047 4.509 4.556 -0.000 0.000 0.306 234 H C 0.060 175.398 175.328 0.016 0.000 0.965 234 H CA 1.395 57.443 56.048 -0.001 0.000 1.408 234 H CB -0.159 29.598 29.762 -0.009 0.000 1.406 234 H HN 0.178 nan 8.280 nan 0.000 0.576 235 D N 4.222 124.451 120.400 -0.285 0.000 2.699 235 D HA -0.218 4.422 4.640 -0.000 0.000 0.239 235 D C -0.019 176.275 176.300 -0.010 0.000 1.136 235 D CA 1.448 55.357 54.000 -0.152 0.000 0.668 235 D CB -0.993 39.777 40.800 -0.050 0.000 1.060 235 D HN 0.876 nan 8.370 nan 0.000 0.429 236 K N -2.204 118.188 120.400 -0.013 0.000 3.069 236 K HA -0.191 4.129 4.320 -0.000 0.000 0.267 236 K C 1.113 177.751 176.600 0.063 0.000 1.082 236 K CA 0.878 57.177 56.287 0.020 0.000 0.782 236 K CB -1.963 30.546 32.500 0.015 0.000 1.230 236 K HN 0.949 nan 8.250 nan 0.000 0.488 237 G N 0.320 109.178 108.800 0.097 0.000 2.176 237 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.253 237 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.253 237 G C 0.705 175.728 174.900 0.205 0.000 0.979 237 G CA 0.940 46.134 45.100 0.157 0.000 0.641 237 G HN 0.427 nan 8.290 nan 0.000 0.530 238 K N 0.138 120.643 120.400 0.175 0.000 2.097 238 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 238 K C 2.522 179.283 176.600 0.268 0.000 1.049 238 K CA 2.045 58.446 56.287 0.190 0.000 0.933 238 K CB -0.286 32.311 32.500 0.161 0.000 0.717 238 K HN 0.403 nan 8.250 nan 0.000 0.442 239 T N 0.690 115.426 114.554 0.304 0.000 2.701 239 T HA -0.129 4.221 4.350 -0.000 0.000 0.263 239 T C 1.416 176.299 174.700 0.305 0.000 1.040 239 T CA 1.309 63.604 62.100 0.326 0.000 1.147 239 T CB -0.481 68.470 68.868 0.139 0.000 0.865 239 T HN 0.274 nan 8.240 nan 0.000 0.426 240 F N 2.746 122.767 119.950 0.118 0.000 2.091 240 F HA -0.144 4.383 4.527 0.000 0.000 0.299 240 F C 2.622 178.474 175.800 0.087 0.000 1.103 240 F CA 1.429 59.480 58.000 0.085 0.000 1.228 240 F CB -0.226 38.821 39.000 0.079 0.000 0.984 240 F HN -0.103 nan 8.300 nan 0.000 0.477 241 R N 0.969 121.530 120.500 0.102 0.000 2.083 241 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 241 R C 2.179 178.436 176.300 -0.072 0.000 1.137 241 R CA 2.069 58.158 56.100 -0.019 0.000 0.951 241 R CB -0.744 29.611 30.300 0.092 0.000 0.851 241 R HN 0.371 nan 8.270 nan 0.000 0.434 242 I N 1.191 121.755 120.570 -0.010 0.000 2.315 242 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 242 I C 1.842 177.858 176.117 -0.168 0.000 1.117 242 I CA 0.640 61.878 61.300 -0.103 0.000 1.404 242 I CB -0.620 37.264 38.000 -0.193 0.000 1.071 242 I HN 0.103 nan 8.210 nan 0.000 0.419 246 T N 2.317 116.887 114.554 0.027 0.000 2.708 246 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 246 T C 1.714 176.467 174.700 0.089 0.000 1.037 246 T CA 1.557 63.693 62.100 0.060 0.000 1.146 246 T CB -0.182 68.764 68.868 0.130 0.000 0.865 246 T HN 0.240 nan 8.240 nan 0.000 0.435 247 L N 0.840 122.145 121.223 0.136 0.000 2.093 247 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 247 L C 2.615 179.635 176.870 0.250 0.000 1.085 247 L CA 1.235 56.193 54.840 0.198 0.000 0.755 247 L CB -0.546 41.679 42.059 0.275 0.000 0.904 247 L HN 0.214 nan 8.230 nan 0.000 0.435 248 D N 0.488 120.991 120.400 0.171 0.000 2.097 248 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 248 D C 2.017 178.392 176.300 0.125 0.000 0.989 248 D CA 1.419 55.506 54.000 0.145 0.000 0.827 248 D CB 0.100 40.953 40.800 0.089 0.000 0.966 248 D HN 0.283 nan 8.370 nan 0.000 0.456 249 E N -0.435 119.821 120.200 0.093 0.000 2.204 249 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 249 E C 2.172 178.824 176.600 0.087 0.000 0.990 249 E CA 0.187 56.628 56.400 0.069 0.000 0.821 249 E CB -0.029 29.696 29.700 0.041 0.000 0.750 249 E HN 0.358 nan 8.360 nan 0.000 0.477 250 L N -0.415 120.892 121.223 0.139 0.000 2.456 250 L HA -0.032 4.308 4.340 -0.000 0.000 0.224 250 L C 1.302 178.321 176.870 0.249 0.000 1.148 250 L CA 0.668 55.629 54.840 0.202 0.000 0.825 250 L CB -0.108 42.105 42.059 0.257 0.000 0.937 250 L HN 0.344 nan 8.230 nan 0.000 0.450 251 G N -1.479 107.426 108.800 0.176 0.000 2.131 251 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.201 251 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.201 251 G C -0.348 174.471 174.900 -0.136 0.000 1.000 251 G CA -0.608 44.497 45.100 0.008 0.000 0.680 251 G HN 0.208 nan 8.290 nan 0.000 0.514 252 Y N 0.521 120.879 120.300 0.097 0.000 2.393 252 Y HA 0.555 5.105 4.550 -0.000 0.000 0.341 252 Y C -0.070 175.884 175.900 0.090 0.000 0.988 252 Y CA -1.121 57.035 58.100 0.093 0.000 1.078 252 Y CB 1.659 40.229 38.460 0.182 0.000 1.203 252 Y HN 0.026 nan 8.280 nan 0.000 0.453 253 D N 2.561 123.072 120.400 0.186 0.000 2.317 253 D HA 0.297 4.937 4.640 -0.000 0.000 0.234 253 D C -0.732 175.709 176.300 0.235 0.000 1.112 253 D CA -0.073 54.033 54.000 0.176 0.000 0.840 253 D CB 1.688 42.555 40.800 0.111 0.000 1.078 253 D HN 0.158 nan 8.370 nan 0.000 0.486 254 V N 2.127 122.173 119.914 0.220 0.000 2.465 254 V HA 0.394 4.514 4.120 -0.000 0.000 0.279 254 V C 0.737 176.991 176.094 0.266 0.000 1.045 254 V CA -1.028 61.412 62.300 0.232 0.000 0.938 254 V CB 1.303 33.278 31.823 0.254 0.000 0.986 254 V HN 0.660 nan 8.190 nan 0.000 0.467 255 A N 4.001 127.023 122.820 0.337 0.000 2.548 255 A HA 0.254 4.574 4.320 -0.000 0.000 0.247 255 A C 0.798 178.560 177.584 0.296 0.000 1.067 255 A CA 0.176 52.455 52.037 0.403 0.000 0.757 255 A CB -0.410 18.976 19.000 0.642 0.000 0.996 255 A HN 1.061 nan 8.150 nan 0.000 0.504 256 D N 0.626 121.165 120.400 0.232 0.000 2.870 256 D HA -0.246 4.394 4.640 -0.000 0.000 0.228 256 D C 1.033 177.449 176.300 0.192 0.000 1.147 256 D CA 1.093 55.202 54.000 0.181 0.000 0.757 256 D CB -1.557 39.344 40.800 0.169 0.000 1.091 256 D HN 0.930 nan 8.370 nan 0.000 0.429 257 A N 0.207 123.142 122.820 0.191 0.000 2.019 257 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 257 A C 1.836 179.535 177.584 0.191 0.000 1.164 257 A CA 1.166 53.321 52.037 0.195 0.000 0.644 257 A CB 0.147 19.240 19.000 0.155 0.000 0.805 257 A HN 0.221 nan 8.150 nan 0.000 0.449 258 E N -0.260 120.031 120.200 0.151 0.000 2.501 258 E HA 0.055 4.405 4.350 -0.000 0.000 0.201 258 E C -0.689 175.982 176.600 0.119 0.000 1.016 258 E CA -0.048 56.430 56.400 0.130 0.000 0.920 258 E CB 0.230 29.987 29.700 0.094 0.000 1.023 258 E HN 0.402 nan 8.360 nan 0.000 0.474 259 D N 1.046 121.523 120.400 0.129 0.000 2.505 259 D HA 0.178 4.818 4.640 -0.000 0.000 0.242 259 D C -0.279 176.078 176.300 0.096 0.000 1.136 259 D CA -0.218 53.841 54.000 0.097 0.000 0.954 259 D CB -0.429 40.423 40.800 0.087 0.000 1.002 259 D HN -0.043 nan 8.370 nan 0.000 0.512 260 N N 0.408 119.156 118.700 0.080 0.000 2.235 260 N HA 0.212 4.952 4.740 -0.000 0.000 0.231 260 N C 0.830 176.338 175.510 -0.003 0.000 1.177 260 N CA -0.568 52.506 53.050 0.039 0.000 0.874 260 N CB 1.448 39.984 38.487 0.081 0.000 1.097 260 N HN 0.242 nan 8.380 nan 0.000 0.518 261 G N 1.357 110.165 108.800 0.014 0.000 2.570 261 G HA2 0.102 4.061 3.960 -0.000 0.000 0.276 261 G HA3 0.102 4.061 3.960 -0.000 0.000 0.276 261 G C -1.420 173.477 174.900 -0.005 0.000 1.346 261 G CA -0.693 44.410 45.100 0.005 0.000 1.034 261 G HN -0.076 nan 8.290 nan 0.000 0.512 262 P HA -0.001 nan 4.420 nan 0.000 0.225 262 P C 0.929 178.236 177.300 0.012 0.000 1.148 262 P CA 1.225 64.325 63.100 -0.001 0.000 0.779 262 P CB 0.191 31.892 31.700 0.001 0.000 0.780 263 D N -1.775 118.636 120.400 0.019 0.000 2.325 263 D HA -0.047 4.593 4.640 -0.000 0.000 0.225 263 D C 0.065 176.386 176.300 0.036 0.000 1.096 263 D CA -0.189 53.829 54.000 0.030 0.000 0.844 263 D CB -0.941 39.875 40.800 0.027 0.000 0.925 263 D HN -0.001 nan 8.370 nan 0.000 0.513 264 D N 2.595 123.012 120.400 0.030 0.000 3.061 264 D HA -0.125 4.515 4.640 -0.000 0.000 0.226 264 D C -1.143 175.193 176.300 0.060 0.000 1.168 264 D CA -0.801 53.223 54.000 0.041 0.000 0.822 264 D CB 1.153 41.962 40.800 0.016 0.000 1.152 264 D HN 0.095 nan 8.370 nan 0.000 0.555 265 P HA -0.124 nan 4.420 nan 0.000 0.225 265 P C 0.750 178.108 177.300 0.096 0.000 1.148 265 P CA 0.889 64.030 63.100 0.068 0.000 0.779 265 P CB 0.207 31.936 31.700 0.048 0.000 0.780 266 K N -0.702 119.770 120.400 0.119 0.000 2.365 266 K HA 0.044 4.364 4.320 -0.000 0.000 0.199 266 K C 0.866 177.542 176.600 0.127 0.000 1.045 266 K CA 0.407 56.784 56.287 0.150 0.000 0.962 266 K CB -0.025 32.592 32.500 0.195 0.000 0.759 266 K HN 0.180 nan 8.250 nan 0.000 0.469 267 I N 2.538 123.168 120.570 0.101 0.000 2.312 267 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 267 I C -0.099 176.090 176.117 0.119 0.000 1.031 267 I CA -0.178 61.179 61.300 0.096 0.000 1.293 267 I CB 0.432 38.474 38.000 0.069 0.000 1.403 267 I HN -0.020 nan 8.210 nan 0.000 0.484 268 I N 5.200 125.845 120.570 0.126 0.000 2.466 268 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 268 I C -0.268 175.958 176.117 0.180 0.000 1.026 268 I CA -0.620 60.784 61.300 0.173 0.000 1.078 268 I CB 2.489 40.567 38.000 0.130 0.000 1.249 268 I HN 0.410 nan 8.210 nan 0.000 0.429 269 D N 4.171 124.708 120.400 0.230 0.000 2.177 269 D HA 0.245 4.885 4.640 -0.000 0.000 0.247 269 D C 1.085 177.472 176.300 0.145 0.000 1.063 269 D CA -0.223 53.853 54.000 0.127 0.000 0.867 269 D CB 2.395 43.200 40.800 0.009 0.000 1.168 269 D HN 0.726 nan 8.370 nan 0.000 0.445 270 G N 3.337 112.210 108.800 0.122 0.000 2.498 270 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 270 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 270 G C 1.367 176.297 174.900 0.050 0.000 1.119 270 G CA 1.046 46.256 45.100 0.184 0.000 0.766 270 G HN 0.652 nan 8.290 nan 0.000 0.552 271 K N 0.103 120.388 120.400 -0.193 0.000 2.218 271 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 271 K C 1.787 178.078 176.600 -0.515 0.000 1.046 271 K CA 1.488 57.537 56.287 -0.397 0.000 0.933 271 K CB -0.515 31.619 32.500 -0.609 0.000 0.728 271 K HN 0.352 nan 8.250 nan 0.000 0.454 272 H N -0.807 117.971 119.070 -0.485 0.000 2.491 272 H HA -0.041 4.515 4.556 0.000 0.000 0.290 272 H C 1.054 175.787 175.328 -0.992 0.000 1.050 272 H CA 1.281 56.706 56.048 -1.039 0.000 1.309 272 H CB -0.011 28.515 29.762 -2.059 0.000 1.392 272 H HN 0.365 nan 8.280 nan 0.000 0.554 273 F N -0.696 119.134 119.950 -0.200 0.000 2.592 273 F HA 0.293 4.820 4.527 -0.000 0.000 0.280 273 F C 0.689 176.429 175.800 -0.100 0.000 1.083 273 F CA 0.084 58.018 58.000 -0.110 0.000 1.365 273 F CB 0.784 39.751 39.000 -0.055 0.000 1.100 273 F HN -0.159 nan 8.300 nan 0.000 0.633 274 L N 0.459 121.723 121.223 0.067 0.000 2.359 274 L HA 0.426 4.766 4.340 -0.000 0.000 0.256 274 L C -2.370 174.460 176.870 -0.065 0.000 1.026 274 L CA -1.864 52.978 54.840 0.005 0.000 0.828 274 L CB 2.545 44.617 42.059 0.021 0.000 1.406 274 L HN -0.366 nan 8.230 nan 0.000 0.413 275 P HA 0.107 nan 4.420 nan 0.000 0.214 275 P C -1.201 176.044 177.300 -0.092 0.000 1.807 275 P CA 0.025 63.070 63.100 -0.093 0.000 0.921 275 P CB 0.356 32.019 31.700 -0.062 0.000 1.835 276 Q N 0.345 120.078 119.800 -0.112 0.000 2.353 276 Q HA 0.216 4.556 4.340 -0.000 0.000 0.275 276 Q C -0.974 174.952 176.000 -0.123 0.000 1.029 276 Q CA -0.642 55.114 55.803 -0.079 0.000 0.848 276 Q CB 1.600 30.334 28.738 -0.008 0.000 1.390 276 Q HN 0.266 nan 8.270 nan 0.000 0.401 277 H N 3.004 122.054 119.070 -0.034 0.000 2.899 277 H HA 0.257 4.813 4.556 -0.000 0.000 0.303 277 H C -0.503 174.822 175.328 -0.004 0.000 1.042 277 H CA 0.487 56.513 56.048 -0.037 0.000 1.479 277 H CB 0.640 30.382 29.762 -0.033 0.000 1.493 277 H HN 0.406 nan 8.280 nan 0.000 0.534 278 R N 3.143 123.713 120.500 0.115 0.000 2.772 278 R HA 0.139 4.479 4.340 -0.000 0.000 0.288 278 R C -1.080 175.285 176.300 0.108 0.000 1.365 278 R CA -0.328 55.835 56.100 0.105 0.000 1.023 278 R CB 1.075 31.432 30.300 0.096 0.000 1.261 278 R HN 0.655 nan 8.270 nan 0.000 0.422 279 E N 3.190 123.452 120.200 0.103 0.000 2.191 279 E HA 0.463 4.813 4.350 -0.000 0.000 0.278 279 E C -0.461 176.201 176.600 0.103 0.000 0.972 279 E CA -1.038 55.424 56.400 0.103 0.000 0.804 279 E CB 1.565 31.315 29.700 0.085 0.000 1.110 279 E HN 0.162 nan 8.360 nan 0.000 0.394 280 R N 1.730 122.303 120.500 0.123 0.000 2.837 280 R HA 0.486 4.826 4.340 -0.000 0.000 0.271 280 R C -0.531 175.846 176.300 0.128 0.000 0.993 280 R CA -0.947 55.233 56.100 0.134 0.000 0.931 280 R CB 1.574 32.006 30.300 0.220 0.000 1.206 280 R HN 0.580 nan 8.270 nan 0.000 0.474 281 I N 1.385 122.025 120.570 0.117 0.000 2.428 281 I HA 0.239 4.409 4.170 -0.000 0.000 0.289 281 I C -0.675 175.560 176.117 0.197 0.000 1.019 281 I CA -0.632 60.749 61.300 0.135 0.000 1.351 281 I CB 1.099 39.167 38.000 0.114 0.000 1.412 281 I HN 0.122 nan 8.210 nan 0.000 0.513 282 V N 8.258 128.302 119.914 0.217 0.000 2.444 282 V HA 0.360 4.480 4.120 -0.000 0.000 0.294 282 V C -0.294 175.978 176.094 0.296 0.000 1.022 282 V CA -0.583 61.884 62.300 0.277 0.000 0.850 282 V CB 1.524 33.464 31.823 0.195 0.000 0.992 282 V HN 0.481 nan 8.190 nan 0.000 0.426 283 L N 5.691 127.121 121.223 0.346 0.000 2.295 283 L HA 0.563 4.903 4.340 -0.000 0.000 0.281 283 L C -0.591 176.513 176.870 0.390 0.000 1.018 283 L CA -0.631 54.437 54.840 0.380 0.000 0.841 283 L CB 1.667 43.983 42.059 0.427 0.000 1.218 283 L HN 0.361 nan 8.230 nan 0.000 0.424 284 V N 2.415 122.469 119.914 0.232 0.000 2.350 284 V HA 0.592 4.712 4.120 -0.000 0.000 0.276 284 V C 0.693 176.562 176.094 -0.375 0.000 1.028 284 V CA -0.392 61.875 62.300 -0.055 0.000 0.860 284 V CB 1.327 33.118 31.823 -0.053 0.000 0.990 284 V HN 0.815 nan 8.190 nan 0.000 0.453 285 G N 3.654 111.807 108.800 -1.078 0.000 2.416 285 G HA2 0.728 4.688 3.960 -0.000 0.000 0.329 285 G HA3 0.728 4.688 3.960 -0.000 0.000 0.329 285 G C -1.355 172.960 174.900 -0.975 0.000 1.173 285 G CA -0.420 43.931 45.100 -1.247 0.000 0.929 285 G HN 0.424 nan 8.290 nan 0.000 0.475 286 F N 0.455 120.266 119.950 -0.232 0.000 2.493 286 F HA 0.480 5.007 4.527 -0.000 0.000 0.329 286 F C 0.783 176.482 175.800 -0.169 0.000 1.126 286 F CA -0.923 56.983 58.000 -0.156 0.000 0.937 286 F CB 2.257 41.151 39.000 -0.178 0.000 1.146 286 F HN 0.262 nan 8.300 nan 0.000 0.442 287 R N 3.109 123.522 120.500 -0.145 0.000 2.421 287 R HA 0.093 4.433 4.340 -0.000 0.000 0.305 287 R C 1.630 177.766 176.300 -0.274 0.000 1.039 287 R CA 0.129 55.878 56.100 -0.584 0.000 1.003 287 R CB 0.435 30.440 30.300 -0.491 0.000 0.959 287 R HN 0.786 nan 8.270 nan 0.000 0.427 288 R N 2.477 122.809 120.500 -0.279 0.000 2.105 288 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 288 R C 1.204 177.443 176.300 -0.103 0.000 1.135 288 R CA 2.152 58.174 56.100 -0.131 0.000 0.967 288 R CB 0.011 30.251 30.300 -0.099 0.000 0.861 288 R HN 0.768 nan 8.270 nan 0.000 0.442 289 D N 0.079 120.406 120.400 -0.121 0.000 2.310 289 D HA -0.177 4.463 4.640 -0.000 0.000 0.212 289 D C 1.648 177.910 176.300 -0.064 0.000 0.965 289 D CA 0.818 54.769 54.000 -0.082 0.000 0.879 289 D CB -0.126 40.626 40.800 -0.080 0.000 0.921 289 D HN 0.364 nan 8.370 nan 0.000 0.510 290 L N -0.548 120.634 121.223 -0.068 0.000 2.446 290 L HA 0.001 4.341 4.340 -0.000 0.000 0.219 290 L C 0.556 177.404 176.870 -0.036 0.000 1.116 290 L CA 0.070 54.885 54.840 -0.042 0.000 0.844 290 L CB -0.748 41.294 42.059 -0.028 0.000 0.970 290 L HN -0.027 nan 8.230 nan 0.000 0.457 291 N N 0.342 119.013 118.700 -0.049 0.000 2.725 291 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 291 N C 0.372 175.838 175.510 -0.074 0.000 1.031 291 N CA 0.446 53.459 53.050 -0.061 0.000 0.720 291 N CB -1.140 37.318 38.487 -0.049 0.000 0.930 291 N HN 0.318 nan 8.380 nan 0.000 0.543 292 L N -0.652 120.525 121.223 -0.078 0.000 2.354 292 L HA 0.081 4.421 4.340 -0.000 0.000 0.212 292 L C 2.267 178.944 176.870 -0.322 0.000 1.091 292 L CA 0.544 55.332 54.840 -0.086 0.000 0.828 292 L CB -0.208 41.898 42.059 0.079 0.000 0.973 292 L HN 0.263 nan 8.230 nan 0.000 0.461 293 K N 1.060 121.119 120.400 -0.569 0.000 2.026 293 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 293 K C 1.488 177.813 176.600 -0.458 0.000 1.048 293 K CA 1.251 56.921 56.287 -1.028 0.000 0.929 293 K CB -0.044 31.954 32.500 -0.837 0.000 0.713 293 K HN 0.208 nan 8.250 nan 0.000 0.439 294 A N 1.234 123.907 122.820 -0.245 0.000 5.324 294 A HA -0.320 4.000 4.320 -0.000 0.000 0.337 294 A C 0.770 178.301 177.584 -0.088 0.000 1.730 294 A CA 2.117 54.080 52.037 -0.124 0.000 0.711 294 A CB -1.854 17.094 19.000 -0.086 0.000 1.434 294 A HN 0.633 nan 8.150 nan 0.000 0.400 295 D N -0.773 119.599 120.400 -0.048 0.000 2.342 295 D HA 0.297 4.937 4.640 -0.000 0.000 0.221 295 D C 0.314 176.613 176.300 -0.003 0.000 1.101 295 D CA 0.131 54.114 54.000 -0.028 0.000 0.837 295 D CB -0.316 40.464 40.800 -0.033 0.000 0.938 295 D HN 0.383 nan 8.370 nan 0.000 0.508 296 F N 2.133 121.994 119.950 -0.148 0.000 2.607 296 F HA 0.096 4.623 4.527 -0.000 0.000 0.374 296 F C 0.552 176.335 175.800 -0.028 0.000 1.104 296 F CA 0.701 58.646 58.000 -0.092 0.000 1.296 296 F CB 0.707 39.616 39.000 -0.151 0.000 1.085 296 F HN -0.260 nan 8.300 nan 0.000 0.584 297 T N 6.511 120.729 114.554 -0.560 0.000 3.012 297 T HA 0.284 4.634 4.350 -0.000 0.000 0.330 297 T C 0.271 174.665 174.700 -0.510 0.000 1.321 297 T CA -0.846 61.077 62.100 -0.294 0.000 1.067 297 T CB 0.909 69.699 68.868 -0.131 0.000 1.235 297 T HN 0.656 nan 8.240 nan 0.000 0.479 298 L N 3.233 124.342 121.223 -0.189 0.000 2.610 298 L HA 0.172 4.512 4.340 -0.000 0.000 0.232 298 L C 2.655 179.450 176.870 -0.125 0.000 1.149 298 L CA 0.305 55.069 54.840 -0.126 0.000 0.872 298 L CB -0.235 41.865 42.059 0.069 0.000 0.992 298 L HN 0.605 nan 8.230 nan 0.000 0.447 299 R N -0.020 120.401 120.500 -0.133 0.000 2.120 299 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 299 R C 1.229 177.410 176.300 -0.197 0.000 1.123 299 R CA 1.169 57.193 56.100 -0.128 0.000 0.975 299 R CB -0.251 29.990 30.300 -0.098 0.000 0.866 299 R HN 0.319 nan 8.270 nan 0.000 0.446 300 D N 0.693 120.944 120.400 -0.248 0.000 2.378 300 D HA -0.094 4.546 4.640 -0.000 0.000 0.222 300 D C 1.491 177.614 176.300 -0.294 0.000 0.980 300 D CA 0.443 54.282 54.000 -0.268 0.000 0.907 300 D CB -0.092 40.535 40.800 -0.288 0.000 0.899 300 D HN 0.101 nan 8.370 nan 0.000 0.527 301 I N 1.174 121.580 120.570 -0.273 0.000 2.315 301 I HA -0.315 3.855 4.170 -0.000 0.000 0.251 301 I C 2.068 177.787 176.117 -0.663 0.000 1.125 301 I CA 1.144 62.290 61.300 -0.258 0.000 1.392 301 I CB -0.202 37.761 38.000 -0.062 0.000 1.065 301 I HN -0.027 nan 8.210 nan 0.000 0.424 302 S N -0.657 114.489 115.700 -0.923 0.000 2.442 302 S HA -0.186 4.284 4.470 -0.000 0.000 0.236 302 S C 1.738 175.766 174.600 -0.954 0.000 1.007 302 S CA 1.088 58.317 58.200 -1.618 0.000 0.965 302 S CB -0.722 61.949 63.200 -0.882 0.000 0.773 302 S HN 0.612 nan 8.310 nan 0.000 0.504 303 E N 0.238 120.129 120.200 -0.514 0.000 2.268 303 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 303 E C 1.258 177.741 176.600 -0.194 0.000 0.995 303 E CA 1.096 57.328 56.400 -0.280 0.000 0.836 303 E CB -0.333 29.253 29.700 -0.190 0.000 0.763 303 E HN 0.633 nan 8.360 nan 0.000 0.491 304 C N 0.837 120.012 119.300 -0.208 0.000 2.697 304 C HA 0.161 4.621 4.460 -0.000 0.000 0.267 304 C C 0.395 175.537 174.990 0.253 0.000 1.278 304 C CA -0.814 58.229 59.018 0.041 0.000 1.708 304 C CB -1.092 26.721 27.740 0.122 0.000 1.860 304 C HN 0.135 nan 8.230 nan 0.000 0.589 305 F N 3.570 123.488 119.950 -0.053 0.000 2.518 305 F HA 0.283 4.810 4.527 0.000 0.000 0.359 305 F C -1.253 174.506 175.800 -0.070 0.000 1.118 305 F CA -3.002 54.875 58.000 -0.204 0.000 1.287 305 F CB -0.651 38.160 39.000 -0.315 0.000 1.132 305 F HN 0.080 nan 8.300 nan 0.000 0.587 306 P HA 0.167 nan 4.420 nan 0.000 0.272 306 P C 0.149 177.484 177.300 0.059 0.000 1.223 306 P CA -0.152 63.010 63.100 0.104 0.000 0.784 306 P CB 0.808 32.567 31.700 0.097 0.000 0.923 307 A N 2.118 124.966 122.820 0.047 0.000 1.873 307 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 307 A C 1.220 178.814 177.584 0.016 0.000 1.193 307 A CA 1.758 53.812 52.037 0.028 0.000 0.629 307 A CB -0.805 18.209 19.000 0.023 0.000 0.826 307 A HN 0.634 nan 8.150 nan 0.000 0.447 308 Q N -1.250 118.557 119.800 0.012 0.000 2.340 308 Q HA 0.500 4.840 4.340 -0.000 0.000 0.268 308 Q C -0.402 175.594 176.000 -0.006 0.000 1.031 308 Q CA -0.464 55.339 55.803 -0.000 0.000 0.804 308 Q CB 1.382 30.121 28.738 0.001 0.000 1.286 308 Q HN 0.476 nan 8.270 nan 0.000 0.448 309 R N 2.470 122.953 120.500 -0.028 0.000 2.438 309 R HA 0.323 4.663 4.340 -0.000 0.000 0.287 309 R C -0.721 175.564 176.300 -0.025 0.000 1.077 309 R CA -0.388 55.688 56.100 -0.040 0.000 1.034 309 R CB 0.600 30.849 30.300 -0.085 0.000 0.993 309 R HN 0.514 nan 8.270 nan 0.000 0.459 310 V N 4.565 124.471 119.914 -0.013 0.000 2.584 310 V HA -0.085 4.035 4.120 -0.000 0.000 0.303 310 V C 0.934 177.012 176.094 -0.025 0.000 1.035 310 V CA 0.732 63.025 62.300 -0.012 0.000 1.172 310 V CB 0.622 32.443 31.823 -0.004 0.000 0.896 310 V HN 0.962 nan 8.190 nan 0.000 0.486 311 T N 3.226 117.767 114.554 -0.021 0.000 2.918 311 T HA 0.380 4.730 4.350 -0.000 0.000 0.283 311 T C 0.885 175.572 174.700 -0.022 0.000 1.001 311 T CA -0.722 61.364 62.100 -0.023 0.000 1.041 311 T CB 1.296 70.155 68.868 -0.014 0.000 1.028 311 T HN 0.288 nan 8.240 nan 0.000 0.511 312 L N 2.236 123.447 121.223 -0.021 0.000 2.013 312 L HA 0.033 4.373 4.340 -0.000 0.000 0.212 312 L C 2.874 179.735 176.870 -0.015 0.000 1.073 312 L CA 2.551 57.380 54.840 -0.019 0.000 0.753 312 L CB -1.644 40.408 42.059 -0.011 0.000 0.890 312 L HN 0.982 nan 8.230 nan 0.000 0.432 313 A N -1.488 121.328 122.820 -0.007 0.000 1.917 313 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 313 A C 2.184 179.763 177.584 -0.009 0.000 1.182 313 A CA 1.946 53.981 52.037 -0.004 0.000 0.633 313 A CB -0.620 18.383 19.000 0.005 0.000 0.819 313 A HN 0.658 nan 8.150 nan 0.000 0.448 314 Q N -0.765 119.029 119.800 -0.011 0.000 2.364 314 Q HA 0.021 4.361 4.340 -0.000 0.000 0.207 314 Q C 1.561 177.550 176.000 -0.018 0.000 0.970 314 Q CA 0.773 56.569 55.803 -0.011 0.000 0.888 314 Q CB -0.190 28.542 28.738 -0.010 0.000 0.951 314 Q HN 0.709 nan 8.270 nan 0.000 0.469 315 L N 0.111 121.318 121.223 -0.025 0.000 2.567 315 L HA 0.132 4.472 4.340 -0.000 0.000 0.225 315 L C 0.371 177.216 176.870 -0.043 0.000 1.119 315 L CA -0.021 54.796 54.840 -0.037 0.000 0.871 315 L CB 0.113 42.145 42.059 -0.045 0.000 1.036 315 L HN 0.117 nan 8.230 nan 0.000 0.459 316 L N 0.182 121.384 121.223 -0.035 0.000 2.312 316 L HA 0.256 4.596 4.340 -0.000 0.000 0.281 316 L C -0.100 176.749 176.870 -0.034 0.000 1.070 316 L CA -0.541 54.274 54.840 -0.041 0.000 0.805 316 L CB 1.016 43.054 42.059 -0.034 0.000 1.174 316 L HN -0.039 nan 8.230 nan 0.000 0.434 317 D N 4.506 124.879 120.400 -0.044 0.000 2.383 317 D HA 0.167 4.807 4.640 -0.000 0.000 0.252 317 D C -1.716 174.571 176.300 -0.023 0.000 1.166 317 D CA -0.589 53.391 54.000 -0.033 0.000 0.879 317 D CB 1.172 41.945 40.800 -0.044 0.000 1.164 317 D HN 0.348 nan 8.370 nan 0.000 0.462 321 E N 1.695 122.035 120.200 0.233 0.000 2.436 321 E HA 0.265 4.615 4.350 -0.000 0.000 0.262 321 E C 1.118 177.823 176.600 0.174 0.000 1.063 321 E CA 0.457 56.978 56.400 0.202 0.000 0.944 321 E CB 0.986 30.818 29.700 0.220 0.000 0.950 321 E HN 0.859 nan 8.360 nan 0.000 0.444 322 A N 3.680 126.539 122.820 0.064 0.000 2.019 322 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 322 A C 1.866 179.438 177.584 -0.020 0.000 1.164 322 A CA 1.668 53.721 52.037 0.026 0.000 0.644 322 A CB -0.466 18.535 19.000 0.001 0.000 0.805 322 A HN 0.699 nan 8.150 nan 0.000 0.449 323 K N -1.558 118.777 120.400 -0.108 0.000 2.360 323 K HA -0.157 4.163 4.320 -0.000 0.000 0.201 323 K C 1.159 177.566 176.600 -0.322 0.000 1.046 323 K CA 1.504 57.651 56.287 -0.234 0.000 0.945 323 K CB -0.493 31.815 32.500 -0.320 0.000 0.750 323 K HN 0.488 nan 8.250 nan 0.000 0.464 324 Y N 1.671 121.987 120.300 0.027 0.000 2.516 324 Y HA 0.183 4.733 4.550 -0.000 0.000 0.291 324 Y C 0.934 176.831 175.900 -0.005 0.000 1.131 324 Y CA -0.348 57.770 58.100 0.030 0.000 1.281 324 Y CB -0.087 38.397 38.460 0.040 0.000 1.013 324 Y HN -0.080 nan 8.280 nan 0.000 0.554 325 I N 1.583 122.195 120.570 0.070 0.000 2.683 325 I HA -0.113 4.057 4.170 -0.000 0.000 0.286 325 I C 0.170 176.277 176.117 -0.016 0.000 1.175 325 I CA 0.105 61.404 61.300 -0.002 0.000 1.429 325 I CB 0.339 38.323 38.000 -0.027 0.000 1.371 325 I HN -0.015 nan 8.210 nan 0.000 0.569 326 L N 5.807 127.000 121.223 -0.051 0.000 2.514 326 L HA 0.028 4.368 4.340 -0.000 0.000 0.280 326 L C 0.971 177.857 176.870 0.026 0.000 1.223 326 L CA -0.054 54.784 54.840 -0.003 0.000 0.864 326 L CB 0.114 42.164 42.059 -0.016 0.000 1.118 326 L HN 0.711 nan 8.230 nan 0.000 0.494 327 T N -0.080 114.518 114.554 0.073 0.000 2.813 327 T HA 0.145 4.495 4.350 -0.000 0.000 0.297 327 T C -1.835 172.946 174.700 0.135 0.000 1.036 327 T CA -1.580 60.569 62.100 0.081 0.000 1.044 327 T CB 0.927 69.845 68.868 0.084 0.000 0.993 327 T HN 0.376 nan 8.240 nan 0.000 0.535 328 P HA -0.080 nan 4.420 nan 0.000 0.216 328 P C 1.694 179.096 177.300 0.171 0.000 1.150 328 P CA 0.487 63.695 63.100 0.180 0.000 0.837 328 P CB -0.147 31.630 31.700 0.129 0.000 0.786 329 V N -0.761 119.218 119.914 0.108 0.000 2.358 329 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 329 V C 2.359 178.505 176.094 0.087 0.000 1.047 329 V CA 1.367 63.685 62.300 0.030 0.000 1.035 329 V CB -1.169 30.693 31.823 0.064 0.000 0.658 329 V HN 0.049 nan 8.190 nan 0.000 0.452 330 L N -0.346 121.021 121.223 0.240 0.000 2.083 330 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 330 L C 2.128 179.178 176.870 0.300 0.000 1.083 330 L CA 1.960 56.997 54.840 0.329 0.000 0.752 330 L CB -0.721 41.475 42.059 0.229 0.000 0.899 330 L HN 0.553 nan 8.230 nan 0.000 0.433 331 W N 0.424 121.745 121.300 0.034 0.000 2.363 331 W HA -0.255 4.405 4.660 0.000 0.000 0.296 331 W C 2.200 178.734 176.519 0.026 0.000 1.212 331 W CA 1.131 58.480 57.345 0.007 0.000 1.260 331 W CB 0.120 29.547 29.460 -0.054 0.000 1.131 331 W HN 0.141 nan 8.180 nan 0.000 0.530 332 K N -0.321 120.013 120.400 -0.109 0.000 2.032 332 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 332 K C 1.710 178.016 176.600 -0.490 0.000 1.048 332 K CA 2.163 58.169 56.287 -0.469 0.000 0.927 332 K CB -0.781 31.443 32.500 -0.461 0.000 0.712 332 K HN 0.138 nan 8.250 nan 0.000 0.441 333 Y N 1.131 121.242 120.300 -0.315 0.000 2.049 333 Y HA -0.214 4.336 4.550 0.000 0.000 0.277 333 Y C 2.167 177.568 175.900 -0.830 0.000 1.143 333 Y CA 1.296 59.045 58.100 -0.584 0.000 1.115 333 Y CB -0.633 37.594 38.460 -0.388 0.000 0.975 333 Y HN -0.043 nan 8.280 nan 0.000 0.487 334 L N -1.694 119.414 121.223 -0.191 0.000 2.131 334 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 334 L C 2.296 179.129 176.870 -0.062 0.000 1.092 334 L CA 1.516 56.347 54.840 -0.015 0.000 0.759 334 L CB -0.718 41.501 42.059 0.267 0.000 0.903 334 L HN 0.285 nan 8.230 nan 0.000 0.435 335 Y N 0.885 120.907 120.300 -0.464 0.000 2.181 335 Y HA -0.272 4.278 4.550 -0.000 0.000 0.288 335 Y C 2.908 178.590 175.900 -0.364 0.000 1.146 335 Y CA 1.708 59.422 58.100 -0.643 0.000 1.164 335 Y CB -0.181 37.564 38.460 -1.192 0.000 0.982 335 Y HN -0.011 nan 8.280 nan 0.000 0.515 336 R N -1.170 119.125 120.500 -0.341 0.000 2.092 336 R HA -0.189 4.151 4.340 -0.000 0.000 0.231 336 R C 1.964 178.211 176.300 -0.088 0.000 1.119 336 R CA 1.646 57.586 56.100 -0.267 0.000 0.970 336 R CB -0.553 29.609 30.300 -0.231 0.000 0.864 336 R HN 0.347 nan 8.270 nan 0.000 0.440 337 Y N 0.471 120.716 120.300 -0.091 0.000 2.081 337 Y HA -0.162 4.388 4.550 -0.000 0.000 0.280 337 Y C 2.509 178.361 175.900 -0.081 0.000 1.163 337 Y CA 0.794 58.861 58.100 -0.055 0.000 1.135 337 Y CB -1.260 37.197 38.460 -0.005 0.000 0.970 337 Y HN 0.199 nan 8.280 nan 0.000 0.498 338 A N -0.111 122.750 122.820 0.068 0.000 2.032 338 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 338 A C 2.242 179.775 177.584 -0.086 0.000 1.165 338 A CA 2.083 54.114 52.037 -0.011 0.000 0.645 338 A CB -0.573 18.413 19.000 -0.023 0.000 0.807 338 A HN 0.491 nan 8.150 nan 0.000 0.453 339 K N -0.229 120.067 120.400 -0.174 0.000 2.166 339 K HA -0.004 4.316 4.320 -0.000 0.000 0.201 339 K C 1.182 177.737 176.600 -0.075 0.000 1.052 339 K CA 0.885 57.072 56.287 -0.167 0.000 0.969 339 K CB 0.007 32.338 32.500 -0.280 0.000 0.761 339 K HN 0.710 nan 8.250 nan 0.000 0.459 354 Y N 5.177 125.489 120.300 0.021 0.000 2.842 354 Y HA 0.396 4.946 4.550 -0.000 0.000 0.334 354 Y C -1.489 174.419 175.900 0.013 0.000 1.019 354 Y CA -2.268 55.846 58.100 0.022 0.000 1.258 354 Y CB 1.588 40.066 38.460 0.030 0.000 1.106 354 Y HN 0.462 nan 8.280 nan 0.000 0.545 355 P HA -0.145 nan 4.420 nan 0.000 0.223 355 P C 0.322 177.659 177.300 0.062 0.000 1.144 355 P CA 1.435 64.567 63.100 0.054 0.000 0.783 355 P CB 0.559 32.272 31.700 0.020 0.000 0.771 356 N N -1.114 117.637 118.700 0.085 0.000 2.356 356 N HA -0.014 4.726 4.740 -0.000 0.000 0.178 356 N C 0.662 176.209 175.510 0.062 0.000 1.075 356 N CA 0.091 53.179 53.050 0.064 0.000 0.889 356 N CB -0.400 38.124 38.487 0.061 0.000 0.999 356 N HN 0.108 nan 8.380 nan 0.000 0.464 357 N N 2.873 121.627 118.700 0.091 0.000 2.452 357 N HA 0.083 4.823 4.740 -0.000 0.000 0.266 357 N C -1.691 173.844 175.510 0.041 0.000 1.175 357 N CA -1.503 51.579 53.050 0.053 0.000 0.945 357 N CB 1.456 39.974 38.487 0.052 0.000 1.063 357 N HN -0.101 nan 8.380 nan 0.000 0.472 358 P HA -0.229 nan 4.420 nan 0.000 0.218 358 P C 1.032 178.342 177.300 0.015 0.000 1.147 358 P CA 1.540 64.649 63.100 0.014 0.000 0.827 358 P CB 0.199 31.902 31.700 0.005 0.000 0.778 359 Q N -0.258 119.553 119.800 0.018 0.000 2.170 359 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 359 Q C 1.927 177.945 176.000 0.029 0.000 0.976 359 Q CA 2.041 57.856 55.803 0.020 0.000 0.858 359 Q CB -1.328 27.422 28.738 0.020 0.000 0.907 359 Q HN 0.245 nan 8.270 nan 0.000 0.433 360 S N -0.386 115.341 115.700 0.045 0.000 2.603 360 S HA 0.003 4.473 4.470 -0.000 0.000 0.229 360 S C 1.661 176.272 174.600 0.018 0.000 0.972 360 S CA 0.502 58.727 58.200 0.042 0.000 0.935 360 S CB -0.148 63.090 63.200 0.062 0.000 0.769 360 S HN 0.273 nan 8.310 nan 0.000 0.536 361 V N 1.654 121.575 119.914 0.012 0.000 2.591 361 V HA -0.070 4.050 4.120 -0.000 0.000 0.249 361 V C 2.648 178.737 176.094 -0.009 0.000 1.053 361 V CA 2.063 64.363 62.300 0.001 0.000 1.068 361 V CB -0.955 30.869 31.823 0.001 0.000 0.689 361 V HN 0.640 nan 8.190 nan 0.000 0.462 362 T N 0.107 114.657 114.554 -0.006 0.000 2.983 362 T HA 0.048 4.398 4.350 -0.000 0.000 0.250 362 T C 0.957 175.643 174.700 -0.023 0.000 1.037 362 T CA 0.019 62.109 62.100 -0.015 0.000 1.142 362 T CB -0.109 68.754 68.868 -0.008 0.000 0.876 362 T HN 0.600 nan 8.240 nan 0.000 0.455 363 R N 1.970 122.465 120.500 -0.008 0.000 2.643 363 R HA 0.338 4.678 4.340 -0.000 0.000 0.270 363 R C -1.043 175.238 176.300 -0.031 0.000 1.061 363 R CA 0.120 56.217 56.100 -0.005 0.000 1.107 363 R CB -0.077 30.236 30.300 0.023 0.000 0.999 363 R HN -0.107 nan 8.270 nan 0.000 0.460 364 T N 4.169 118.700 114.554 -0.038 0.000 2.786 364 T HA 0.296 4.646 4.350 -0.000 0.000 0.283 364 T C 0.174 174.872 174.700 -0.003 0.000 0.992 364 T CA -0.733 61.312 62.100 -0.091 0.000 0.954 364 T CB 0.848 69.567 68.868 -0.250 0.000 0.934 364 T HN 0.377 nan 8.240 nan 0.000 0.440 365 L N 3.439 124.662 121.223 -0.000 0.000 2.453 365 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 365 L C 1.437 178.380 176.870 0.121 0.000 1.182 365 L CA -0.407 54.462 54.840 0.049 0.000 0.858 365 L CB 0.325 42.400 42.059 0.027 0.000 1.120 365 L HN 0.744 nan 8.230 nan 0.000 0.474 366 S N 2.331 118.108 115.700 0.129 0.000 2.626 366 S HA 0.292 4.762 4.470 -0.000 0.000 0.257 366 S C 1.053 175.712 174.600 0.099 0.000 1.288 366 S CA -0.155 58.127 58.200 0.137 0.000 0.980 366 S CB 1.220 64.450 63.200 0.049 0.000 0.975 366 S HN 0.675 nan 8.310 nan 0.000 0.577 367 A N 0.354 123.206 122.820 0.054 0.000 1.970 367 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 367 A C 1.429 179.027 177.584 0.024 0.000 1.170 367 A CA 0.153 52.217 52.037 0.045 0.000 0.645 367 A CB -0.742 18.268 19.000 0.018 0.000 0.816 367 A HN 0.815 nan 8.150 nan 0.000 0.447 373 G N -0.321 108.173 108.800 -0.511 0.000 3.471 373 G HA2 0.502 4.462 3.960 -0.000 0.000 0.254 373 G HA3 0.502 4.462 3.960 -0.000 0.000 0.254 373 G C 0.438 174.999 174.900 -0.564 0.000 1.199 373 G CA 0.677 45.351 45.100 -0.710 0.000 1.683 373 G HN 0.769 nan 8.290 nan 0.000 0.625 374 A N -0.556 122.102 122.820 -0.270 0.000 2.942 374 A HA 0.130 4.450 4.320 -0.000 0.000 0.188 374 A C 1.638 179.200 177.584 -0.037 0.000 1.448 374 A CA 0.462 52.424 52.037 -0.125 0.000 1.639 374 A CB -0.238 18.675 19.000 -0.144 0.000 1.513 374 A HN 0.165 nan 8.150 nan 0.000 0.640 375 E N 0.484 120.654 120.200 -0.050 0.000 2.060 375 E HA 0.153 4.503 4.350 -0.000 0.000 0.189 375 E C 0.207 176.811 176.600 0.007 0.000 0.974 375 E CA 0.577 56.978 56.400 0.002 0.000 0.808 375 E CB 0.108 29.806 29.700 -0.003 0.000 0.768 375 E HN 0.657 nan 8.360 nan 0.000 0.453 376 I N 2.528 123.085 120.570 -0.021 0.000 2.371 376 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 376 I C -0.044 176.054 176.117 -0.031 0.000 1.028 376 I CA -0.102 61.188 61.300 -0.017 0.000 1.345 376 I CB 0.560 38.548 38.000 -0.021 0.000 1.407 376 I HN -0.121 nan 8.210 nan 0.000 0.501 377 L N 6.761 127.962 121.223 -0.037 0.000 2.354 377 L HA 0.576 4.916 4.340 -0.000 0.000 0.269 377 L C -0.697 176.100 176.870 -0.122 0.000 1.005 377 L CA -0.941 53.855 54.840 -0.073 0.000 0.819 377 L CB 2.201 44.219 42.059 -0.068 0.000 1.311 377 L HN 0.360 nan 8.230 nan 0.000 0.423 378 I N 1.306 121.793 120.570 -0.139 0.000 2.362 378 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 378 I C -0.211 175.783 176.117 -0.204 0.000 0.994 378 I CA -0.402 60.805 61.300 -0.156 0.000 1.158 378 I CB 1.395 39.336 38.000 -0.097 0.000 1.315 378 I HN 0.595 nan 8.210 nan 0.000 0.451 379 D N 5.433 125.661 120.400 -0.288 0.000 2.414 379 D HA 0.153 4.793 4.640 -0.000 0.000 0.242 379 D C 0.461 176.703 176.300 -0.097 0.000 1.129 379 D CA 0.227 54.068 54.000 -0.266 0.000 0.885 379 D CB 0.821 41.342 40.800 -0.465 0.000 1.198 379 D HN 0.421 nan 8.370 nan 0.000 0.437 380 R N 2.205 122.684 120.500 -0.035 0.000 2.662 380 R HA 0.323 4.663 4.340 -0.000 0.000 0.396 380 R C 0.553 176.958 176.300 0.176 0.000 1.096 380 R CA 0.016 56.152 56.100 0.060 0.000 1.081 380 R CB 0.857 31.175 30.300 0.030 0.000 1.382 380 R HN 0.653 nan 8.270 nan 0.000 0.580 381 G N 0.696 109.570 108.800 0.123 0.000 2.140 381 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.211 381 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.211 381 G C -0.295 174.613 174.900 0.013 0.000 1.013 381 G CA -0.447 44.671 45.100 0.029 0.000 0.705 381 G HN 0.431 nan 8.290 nan 0.000 0.508 382 W N 1.346 122.637 121.300 -0.014 0.000 2.264 382 W HA 0.437 5.097 4.660 0.000 0.000 0.331 382 W C 0.211 176.755 176.519 0.042 0.000 1.364 382 W CA 0.840 58.198 57.345 0.021 0.000 1.253 382 W CB 0.587 30.091 29.460 0.075 0.000 1.215 382 W HN 0.333 nan 8.180 nan 0.000 0.561 386 T N 0.702 115.164 114.554 -0.153 0.000 2.788 386 T HA 0.008 4.358 4.350 -0.000 0.000 0.268 386 T C 1.896 176.462 174.700 -0.222 0.000 1.044 386 T CA 2.054 64.028 62.100 -0.211 0.000 1.139 386 T CB -0.516 68.163 68.868 -0.314 0.000 0.867 386 T HN 0.767 nan 8.240 nan 0.000 0.454 387 G N 1.333 109.958 108.800 -0.291 0.000 2.422 387 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 387 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 387 G C 1.568 176.602 174.900 0.225 0.000 1.146 387 G CA 0.427 45.500 45.100 -0.045 0.000 0.769 387 G HN 0.396 nan 8.290 nan 0.000 0.547 388 E N 0.172 120.486 120.200 0.189 0.000 2.152 388 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 388 E C 2.274 178.945 176.600 0.118 0.000 0.983 388 E CA 0.666 57.182 56.400 0.194 0.000 0.818 388 E CB -0.063 29.736 29.700 0.165 0.000 0.758 388 E HN 0.493 nan 8.360 nan 0.000 0.467 389 K N 0.456 120.894 120.400 0.063 0.000 2.076 389 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 389 K C 0.011 176.637 176.600 0.044 0.000 1.051 389 K CA 1.081 57.390 56.287 0.037 0.000 0.949 389 K CB 0.396 32.898 32.500 0.003 0.000 0.726 389 K HN -0.122 nan 8.250 nan 0.000 0.443 390 D N -0.758 119.668 120.400 0.044 0.000 2.445 390 D HA 0.026 4.666 4.640 -0.000 0.000 0.236 390 D C -0.293 176.048 176.300 0.068 0.000 1.315 390 D CA -0.427 53.602 54.000 0.049 0.000 0.924 390 D CB -0.204 40.597 40.800 0.002 0.000 1.447 390 D HN -0.004 nan 8.370 nan 0.000 0.532 391 F N 1.732 121.684 119.950 0.004 0.000 2.216 391 F HA -0.053 4.474 4.527 -0.000 0.000 0.300 391 F C 1.342 177.213 175.800 0.118 0.000 1.085 391 F CA 1.391 59.425 58.000 0.056 0.000 1.326 391 F CB 0.486 39.471 39.000 -0.023 0.000 1.027 391 F HN 0.245 nan 8.300 nan 0.000 0.497 392 D N -0.097 120.409 120.400 0.177 0.000 2.339 392 D HA -0.066 4.574 4.640 -0.000 0.000 0.217 392 D C 0.190 176.513 176.300 0.038 0.000 1.050 392 D CA 0.221 54.293 54.000 0.120 0.000 0.856 392 D CB -0.737 40.135 40.800 0.120 0.000 0.922 392 D HN 0.290 nan 8.370 nan 0.000 0.518 393 D N 1.480 121.871 120.400 -0.015 0.000 2.772 393 D HA -0.114 4.526 4.640 -0.000 0.000 0.227 393 D C -1.565 174.713 176.300 -0.037 0.000 1.114 393 D CA -0.728 53.243 54.000 -0.049 0.000 0.832 393 D CB 1.641 42.372 40.800 -0.115 0.000 1.154 393 D HN 0.021 nan 8.370 nan 0.000 0.514 394 P HA -0.051 nan 4.420 nan 0.000 0.221 394 P C 1.524 178.817 177.300 -0.011 0.000 1.150 394 P CA 0.653 63.751 63.100 -0.003 0.000 0.800 394 P CB 0.257 31.956 31.700 -0.002 0.000 0.787 395 L N -0.979 120.230 121.223 -0.023 0.000 2.049 395 L HA -0.093 4.247 4.340 -0.000 0.000 0.203 395 L C 2.293 179.178 176.870 0.025 0.000 1.074 395 L CA 1.310 56.145 54.840 -0.007 0.000 0.749 395 L CB -1.085 40.966 42.059 -0.014 0.000 0.907 395 L HN -0.060 nan 8.230 nan 0.000 0.439 396 N N -0.130 118.528 118.700 -0.071 0.000 2.205 396 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 396 N C 1.832 177.355 175.510 0.022 0.000 1.015 396 N CA 1.050 54.001 53.050 -0.165 0.000 0.862 396 N CB -0.011 38.116 38.487 -0.599 0.000 0.986 396 N HN 0.228 nan 8.380 nan 0.000 0.429 397 Q N -0.130 119.704 119.800 0.057 0.000 2.500 397 Q HA -0.042 4.298 4.340 -0.000 0.000 0.213 397 Q C 0.896 176.940 176.000 0.073 0.000 0.974 397 Q CA 0.642 56.542 55.803 0.162 0.000 0.918 397 Q CB 0.057 28.858 28.738 0.105 0.000 0.980 397 Q HN 0.581 nan 8.270 nan 0.000 0.505 398 Q N -0.610 119.178 119.800 -0.020 0.000 2.444 398 Q HA -0.026 4.314 4.340 -0.000 0.000 0.206 398 Q C 0.433 176.225 176.000 -0.346 0.000 0.948 398 Q CA 0.609 56.292 55.803 -0.201 0.000 0.946 398 Q CB 0.385 28.930 28.738 -0.322 0.000 1.027 398 Q HN 0.540 nan 8.270 nan 0.000 0.513 399 H N 0.084 119.193 119.070 0.065 0.000 2.492 399 H HA 0.267 4.823 4.556 -0.000 0.000 0.264 399 H C -0.111 175.258 175.328 0.069 0.000 1.150 399 H CA -0.268 55.823 56.048 0.072 0.000 0.962 399 H CB 0.610 30.423 29.762 0.084 0.000 1.766 399 H HN 0.034 nan 8.280 nan 0.000 0.589 400 R N 2.229 122.720 120.500 -0.015 0.000 2.640 400 R HA 0.058 4.398 4.340 -0.000 0.000 0.270 400 R C -2.263 173.762 176.300 -0.460 0.000 1.024 400 R CA -1.263 54.560 56.100 -0.461 0.000 1.085 400 R CB -0.057 29.973 30.300 -0.450 0.000 0.963 400 R HN 0.167 nan 8.270 nan 0.000 0.426 401 P HA 0.023 nan 4.420 nan 0.000 0.272 401 P C -0.903 176.214 177.300 -0.305 0.000 1.240 401 P CA -0.158 62.650 63.100 -0.486 0.000 0.791 401 P CB 0.550 31.873 31.700 -0.627 0.000 0.978 402 R N -0.122 120.275 120.500 -0.171 0.000 2.873 402 R HA 0.668 5.008 4.340 -0.000 0.000 0.264 402 R C -0.215 176.065 176.300 -0.034 0.000 1.026 402 R CA -1.079 54.983 56.100 -0.063 0.000 1.002 402 R CB 1.409 31.709 30.300 0.000 0.000 1.174 402 R HN 0.248 nan 8.270 nan 0.000 0.488 403 R N 1.099 121.627 120.500 0.047 0.000 2.500 403 R HA 0.301 4.641 4.340 -0.000 0.000 0.275 403 R C -0.133 176.185 176.300 0.029 0.000 1.051 403 R CA -0.774 55.353 56.100 0.044 0.000 1.088 403 R CB 0.640 31.001 30.300 0.102 0.000 1.063 403 R HN 0.409 nan 8.270 nan 0.000 0.511 404 L N 1.729 122.942 121.223 -0.017 0.000 2.514 404 L HA 0.009 4.349 4.340 -0.000 0.000 0.280 404 L C 1.147 178.012 176.870 -0.009 0.000 1.223 404 L CA 0.200 55.019 54.840 -0.035 0.000 0.864 404 L CB 0.122 42.175 42.059 -0.011 0.000 1.118 404 L HN 0.775 nan 8.230 nan 0.000 0.494 405 T N -0.536 113.886 114.554 -0.220 0.000 2.849 405 T HA 0.235 4.585 4.350 -0.000 0.000 0.284 405 T C -1.854 172.843 174.700 -0.005 0.000 1.004 405 T CA -1.780 60.084 62.100 -0.392 0.000 1.021 405 T CB 1.406 69.867 68.868 -0.678 0.000 1.013 405 T HN 0.335 nan 8.240 nan 0.000 0.527 406 P HA -0.081 nan 4.420 nan 0.000 0.216 406 P C 1.641 178.937 177.300 -0.006 0.000 1.150 406 P CA 1.006 64.114 63.100 0.013 0.000 0.843 406 P CB 0.048 31.721 31.700 -0.046 0.000 0.787 407 R N 0.226 120.700 120.500 -0.043 0.000 2.092 407 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 407 R C 2.003 178.203 176.300 -0.166 0.000 1.119 407 R CA 1.417 57.472 56.100 -0.075 0.000 0.970 407 R CB -0.317 29.971 30.300 -0.020 0.000 0.864 407 R HN 0.185 nan 8.270 nan 0.000 0.440 408 E N -0.376 119.739 120.200 -0.141 0.000 2.106 408 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 408 E C 2.076 178.572 176.600 -0.172 0.000 0.984 408 E CA 1.316 57.636 56.400 -0.134 0.000 0.806 408 E CB -0.056 29.580 29.700 -0.106 0.000 0.750 408 E HN 0.413 nan 8.360 nan 0.000 0.458 409 C N 0.805 119.995 119.300 -0.183 0.000 2.425 409 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 409 C C 2.897 177.473 174.990 -0.691 0.000 1.280 409 C CA 0.750 59.611 59.018 -0.262 0.000 1.744 409 C CB -0.968 26.767 27.740 -0.007 0.000 1.989 409 C HN 0.522 nan 8.230 nan 0.000 0.491 410 A N 0.919 123.071 122.820 -1.113 0.000 1.908 410 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 410 A C 2.252 179.574 177.584 -0.436 0.000 1.181 410 A CA 1.519 52.859 52.037 -1.161 0.000 0.627 410 A CB -0.516 17.960 19.000 -0.872 0.000 0.818 410 A HN 0.684 nan 8.150 nan 0.000 0.445 411 R N -1.320 119.009 120.500 -0.286 0.000 2.092 411 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 411 R C 1.054 177.281 176.300 -0.121 0.000 1.119 411 R CA 0.599 56.608 56.100 -0.151 0.000 0.970 411 R CB -0.769 29.468 30.300 -0.105 0.000 0.864 411 R HN 0.486 nan 8.270 nan 0.000 0.440 415 F N 1.060 120.856 119.950 -0.257 0.000 2.558 415 F HA 0.400 4.927 4.527 -0.000 0.000 0.298 415 F C 1.137 176.764 175.800 -0.288 0.000 1.119 415 F CA 0.816 58.581 58.000 -0.391 0.000 1.451 415 F CB 0.684 39.115 39.000 -0.948 0.000 1.091 415 F HN 0.166 nan 8.300 nan 0.000 0.563 416 E N 0.065 120.223 120.200 -0.069 0.000 2.290 416 E HA 0.601 4.951 4.350 -0.000 0.000 0.274 416 E C -0.837 175.749 176.600 -0.023 0.000 0.889 416 E CA -0.680 55.714 56.400 -0.011 0.000 0.760 416 E CB 1.427 31.110 29.700 -0.028 0.000 1.206 416 E HN 0.034 nan 8.360 nan 0.000 0.419 417 A N 4.826 127.650 122.820 0.007 0.000 2.386 417 A HA 0.530 4.850 4.320 -0.000 0.000 0.248 417 A C -2.244 175.337 177.584 -0.004 0.000 1.082 417 A CA -1.296 50.742 52.037 0.002 0.000 0.789 417 A CB -0.162 18.848 19.000 0.016 0.000 1.025 417 A HN 0.549 nan 8.150 nan 0.000 0.490 418 P HA 0.207 nan 4.420 nan 0.000 0.264 418 P C 1.054 178.353 177.300 -0.002 0.000 1.183 418 P CA 1.924 65.018 63.100 -0.010 0.000 0.763 418 P CB 0.529 32.225 31.700 -0.007 0.000 0.807 419 G N 1.574 110.371 108.800 -0.004 0.000 2.234 419 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 419 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 419 G C 0.034 174.938 174.900 0.008 0.000 0.987 419 G CA -0.064 45.036 45.100 0.001 0.000 0.625 419 G HN 0.568 nan 8.290 nan 0.000 0.532 420 E N -0.449 119.759 120.200 0.012 0.000 2.232 420 E HA 0.708 5.058 4.350 -0.000 0.000 0.264 420 E C 0.066 176.686 176.600 0.034 0.000 0.973 420 E CA -0.323 56.092 56.400 0.024 0.000 0.849 420 E CB 1.810 31.529 29.700 0.032 0.000 1.198 420 E HN 0.769 nan 8.360 nan 0.000 0.407 421 A N 1.818 124.664 122.820 0.044 0.000 3.365 421 A HA 0.196 4.516 4.320 -0.000 0.000 0.258 421 A C 0.268 177.895 177.584 0.073 0.000 0.964 421 A CA -0.413 51.660 52.037 0.061 0.000 0.988 421 A CB 0.025 19.051 19.000 0.043 0.000 1.193 421 A HN 0.495 nan 8.150 nan 0.000 0.508 422 K N -0.564 119.895 120.400 0.098 0.000 2.323 422 K HA 0.169 4.489 4.320 -0.000 0.000 0.197 422 K C -0.060 176.610 176.600 0.117 0.000 1.043 422 K CA 0.279 56.618 56.287 0.087 0.000 0.997 422 K CB 0.244 32.795 32.500 0.085 0.000 0.807 422 K HN 0.527 nan 8.250 nan 0.000 0.497 423 F N 2.853 122.820 119.950 0.030 0.000 2.467 423 F HA 0.094 4.621 4.527 -0.000 0.000 0.362 423 F C 0.080 175.902 175.800 0.037 0.000 1.090 423 F CA -0.426 57.602 58.000 0.046 0.000 1.202 423 F CB 0.478 39.538 39.000 0.099 0.000 1.113 423 F HN -0.231 nan 8.300 nan 0.000 0.541 424 R N 7.261 127.435 120.500 -0.544 0.000 2.265 424 R HA 0.457 4.797 4.340 -0.000 0.000 0.314 424 R C -0.935 175.139 176.300 -0.376 0.000 1.053 424 R CA -0.431 55.469 56.100 -0.334 0.000 0.931 424 R CB 0.940 31.092 30.300 -0.248 0.000 1.024 424 R HN 0.638 nan 8.270 nan 0.000 0.457 425 I N 5.355 125.868 120.570 -0.094 0.000 2.460 425 I HA 0.207 4.377 4.170 -0.000 0.000 0.277 425 I C -1.481 174.614 176.117 -0.037 0.000 1.057 425 I CA -1.633 59.642 61.300 -0.042 0.000 1.179 425 I CB 1.761 39.825 38.000 0.106 0.000 1.329 425 I HN 0.462 nan 8.210 nan 0.000 0.478 426 P HA 0.063 nan 4.420 nan 0.000 0.255 426 P C 0.208 177.460 177.300 -0.080 0.000 1.248 426 P CA 0.339 63.370 63.100 -0.114 0.000 0.807 426 P CB 0.305 31.688 31.700 -0.528 0.000 1.150 427 V N -2.734 117.127 119.914 -0.089 0.000 3.177 427 V HA 0.709 4.829 4.120 -0.000 0.000 0.319 427 V C 0.400 176.446 176.094 -0.080 0.000 1.125 427 V CA -1.055 61.197 62.300 -0.080 0.000 1.029 427 V CB 1.040 32.797 31.823 -0.111 0.000 1.119 427 V HN 0.102 nan 8.190 nan 0.000 0.452 428 S N -0.101 115.541 115.700 -0.097 0.000 2.579 428 S HA 0.101 4.571 4.470 -0.000 0.000 0.275 428 S C 0.622 175.145 174.600 -0.128 0.000 1.345 428 S CA 0.448 58.594 58.200 -0.091 0.000 1.031 428 S CB 0.605 63.748 63.200 -0.094 0.000 0.892 428 S HN 0.813 nan 8.310 nan 0.000 0.529 429 D N 1.992 122.323 120.400 -0.115 0.000 2.149 429 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 429 D C 1.963 178.098 176.300 -0.275 0.000 1.001 429 D CA 2.109 55.962 54.000 -0.245 0.000 0.849 429 D CB -0.947 39.798 40.800 -0.091 0.000 0.939 429 D HN 0.749 nan 8.370 nan 0.000 0.449 430 T N 0.820 115.347 114.554 -0.045 0.000 2.652 430 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 430 T C 1.845 176.534 174.700 -0.018 0.000 1.039 430 T CA 1.077 63.213 62.100 0.060 0.000 1.153 430 T CB -0.164 68.715 68.868 0.017 0.000 0.863 430 T HN 0.154 nan 8.240 nan 0.000 0.428 431 Q N 0.638 120.357 119.800 -0.136 0.000 2.124 431 Q HA 0.029 4.369 4.340 -0.000 0.000 0.202 431 Q C 2.711 178.592 176.000 -0.198 0.000 0.977 431 Q CA 1.457 57.143 55.803 -0.194 0.000 0.850 431 Q CB -0.624 27.929 28.738 -0.309 0.000 0.901 431 Q HN 0.585 nan 8.270 nan 0.000 0.429 432 A N 0.222 122.898 122.820 -0.240 0.000 1.873 432 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 432 A C 1.866 179.313 177.584 -0.228 0.000 1.186 432 A CA 1.182 53.013 52.037 -0.343 0.000 0.616 432 A CB -0.870 17.972 19.000 -0.264 0.000 0.823 432 A HN 0.290 nan 8.150 nan 0.000 0.442 433 Y N -0.334 119.991 120.300 0.042 0.000 2.151 433 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 433 Y C 2.572 178.503 175.900 0.053 0.000 1.166 433 Y CA 1.724 59.894 58.100 0.116 0.000 1.163 433 Y CB -0.733 37.788 38.460 0.102 0.000 0.974 433 Y HN 0.261 nan 8.280 nan 0.000 0.511 434 R N 0.245 120.828 120.500 0.138 0.000 2.083 434 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 434 R C 2.261 178.565 176.300 0.006 0.000 1.137 434 R CA 1.842 57.980 56.100 0.063 0.000 0.951 434 R CB -0.305 30.002 30.300 0.011 0.000 0.851 434 R HN 0.444 nan 8.270 nan 0.000 0.434 435 Q N -1.145 118.578 119.800 -0.128 0.000 2.061 435 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 435 Q C 1.903 177.796 176.000 -0.178 0.000 0.984 435 Q CA 1.858 57.519 55.803 -0.237 0.000 0.846 435 Q CB -0.176 28.280 28.738 -0.470 0.000 0.902 435 Q HN 0.290 nan 8.270 nan 0.000 0.421 436 F N -0.143 119.811 119.950 0.007 0.000 2.186 436 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 436 F C 2.363 178.224 175.800 0.102 0.000 1.090 436 F CA 1.154 59.176 58.000 0.036 0.000 1.307 436 F CB -1.106 37.914 39.000 0.033 0.000 1.019 436 F HN 0.122 nan 8.300 nan 0.000 0.489 437 G N -0.288 108.665 108.800 0.254 0.000 2.450 437 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 437 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 437 G C 1.543 176.531 174.900 0.147 0.000 1.130 437 G CA 0.927 46.135 45.100 0.180 0.000 0.760 437 G HN 0.255 nan 8.290 nan 0.000 0.557 438 N N -0.134 118.645 118.700 0.131 0.000 2.412 438 N HA 0.076 4.816 4.740 -0.000 0.000 0.184 438 N C 0.822 176.419 175.510 0.144 0.000 1.101 438 N CA 0.081 53.202 53.050 0.117 0.000 0.881 438 N CB 0.405 38.951 38.487 0.099 0.000 0.969 438 N HN 0.234 nan 8.380 nan 0.000 0.459 439 S N 0.153 115.973 115.700 0.201 0.000 2.632 439 S HA 0.369 4.839 4.470 -0.000 0.000 0.271 439 S C 0.502 175.243 174.600 0.235 0.000 1.260 439 S CA -0.777 57.584 58.200 0.268 0.000 1.010 439 S CB 0.782 64.266 63.200 0.474 0.000 0.965 439 S HN 0.048 nan 8.310 nan 0.000 0.534 440 V N 2.094 122.128 119.914 0.199 0.000 3.185 440 V HA 0.509 4.629 4.120 -0.000 0.000 0.305 440 V C 0.076 176.286 176.094 0.192 0.000 1.090 440 V CA -0.682 61.729 62.300 0.186 0.000 1.107 440 V CB 0.553 32.393 31.823 0.029 0.000 1.061 440 V HN 0.558 nan 8.190 nan 0.000 0.480 441 V N 3.826 123.863 119.914 0.205 0.000 2.427 441 V HA 0.085 4.205 4.120 -0.000 0.000 0.268 441 V C 1.301 177.409 176.094 0.022 0.000 1.046 441 V CA 0.137 62.486 62.300 0.082 0.000 0.970 441 V CB 0.801 32.671 31.823 0.078 0.000 1.001 441 V HN 0.858 nan 8.190 nan 0.000 0.476 442 V N 7.666 127.473 119.914 -0.179 0.000 2.287 442 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 442 V C -0.073 175.907 176.094 -0.190 0.000 1.053 442 V CA 2.359 64.514 62.300 -0.242 0.000 1.027 442 V CB -1.227 30.275 31.823 -0.535 0.000 0.646 442 V HN 0.823 nan 8.190 nan 0.000 0.447 443 P HA -0.026 nan 4.420 nan 0.000 0.229 443 P C 1.812 178.561 177.300 -0.918 0.000 1.160 443 P CA 0.888 63.688 63.100 -0.500 0.000 0.777 443 P CB 0.040 31.475 31.700 -0.443 0.000 0.814 444 V N -0.636 118.824 119.914 -0.757 0.000 2.295 444 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 444 V C 2.292 178.062 176.094 -0.541 0.000 1.049 444 V CA 1.883 63.776 62.300 -0.678 0.000 1.024 444 V CB -1.427 30.162 31.823 -0.390 0.000 0.648 444 V HN -0.036 nan 8.190 nan 0.000 0.447 445 F N 0.383 120.243 119.950 -0.149 0.000 2.456 445 F HA 0.095 4.622 4.527 -0.000 0.000 0.298 445 F C 2.338 178.043 175.800 -0.158 0.000 1.104 445 F CA 0.889 58.866 58.000 -0.038 0.000 1.435 445 F CB -0.730 38.325 39.000 0.092 0.000 1.078 445 F HN 0.069 nan 8.300 nan 0.000 0.546 446 A N 0.284 123.043 122.820 -0.101 0.000 1.933 446 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 446 A C 2.434 179.909 177.584 -0.181 0.000 1.175 446 A CA 1.670 53.603 52.037 -0.173 0.000 0.628 446 A CB -1.156 17.758 19.000 -0.143 0.000 0.814 446 A HN 0.292 nan 8.150 nan 0.000 0.444 447 A N -0.529 122.181 122.820 -0.183 0.000 1.877 447 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 447 A C 2.230 179.780 177.584 -0.056 0.000 1.186 447 A CA 1.755 53.750 52.037 -0.070 0.000 0.620 447 A CB -0.997 18.020 19.000 0.029 0.000 0.822 447 A HN 0.381 nan 8.150 nan 0.000 0.443 448 V N -0.006 119.862 119.914 -0.077 0.000 2.287 448 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 448 V C 3.075 179.163 176.094 -0.010 0.000 1.053 448 V CA 2.058 64.375 62.300 0.028 0.000 1.027 448 V CB -1.282 30.582 31.823 0.068 0.000 0.646 448 V HN 0.627 nan 8.190 nan 0.000 0.447 449 A N -0.406 122.226 122.820 -0.314 0.000 1.908 449 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 449 A C 2.289 179.728 177.584 -0.241 0.000 1.181 449 A CA 2.104 53.751 52.037 -0.650 0.000 0.627 449 A CB -0.459 17.758 19.000 -1.304 0.000 0.818 449 A HN 0.563 nan 8.150 nan 0.000 0.445 450 K N -0.449 119.863 120.400 -0.147 0.000 2.097 450 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 450 K C 1.821 178.429 176.600 0.012 0.000 1.049 450 K CA 1.263 57.519 56.287 -0.052 0.000 0.933 450 K CB -0.354 32.127 32.500 -0.032 0.000 0.717 450 K HN 0.471 nan 8.250 nan 0.000 0.442 451 L N 0.699 121.955 121.223 0.055 0.000 2.083 451 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 451 L C 2.137 179.188 176.870 0.301 0.000 1.083 451 L CA 1.021 55.949 54.840 0.147 0.000 0.752 451 L CB -0.257 41.892 42.059 0.149 0.000 0.899 451 L HN 0.193 nan 8.230 nan 0.000 0.433 452 L N -0.839 120.533 121.223 0.248 0.000 2.418 452 L HA -0.093 4.247 4.340 -0.000 0.000 0.218 452 L C 2.411 179.317 176.870 0.059 0.000 1.125 452 L CA 0.311 55.260 54.840 0.182 0.000 0.835 452 L CB -0.271 41.850 42.059 0.104 0.000 0.953 452 L HN 0.281 nan 8.230 nan 0.000 0.454 453 E N 1.021 121.232 120.200 0.020 0.000 2.065 453 E HA -0.254 4.096 4.350 -0.000 0.000 0.201 453 E C -0.617 175.984 176.600 0.001 0.000 1.016 453 E CA 1.849 58.237 56.400 -0.019 0.000 0.818 453 E CB -0.560 29.144 29.700 0.007 0.000 0.749 453 E HN 0.301 nan 8.360 nan 0.000 0.453 454 P HA -0.147 nan 4.420 nan 0.000 0.216 454 P C 0.867 178.190 177.300 0.040 0.000 1.150 454 P CA 1.403 64.528 63.100 0.040 0.000 0.837 454 P CB 0.069 31.801 31.700 0.052 0.000 0.786 455 K N -0.442 119.996 120.400 0.063 0.000 2.057 455 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 455 K C 2.038 178.651 176.600 0.021 0.000 1.050 455 K CA 1.133 57.465 56.287 0.074 0.000 0.935 455 K CB -1.275 31.327 32.500 0.170 0.000 0.715 455 K HN 0.190 nan 8.250 nan 0.000 0.439 456 I N 0.633 121.174 120.570 -0.049 0.000 2.252 456 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 456 I C 1.980 178.059 176.117 -0.062 0.000 1.102 456 I CA 1.259 62.469 61.300 -0.150 0.000 1.385 456 I CB -0.187 37.541 38.000 -0.453 0.000 1.064 456 I HN 0.103 nan 8.210 nan 0.000 0.414 457 K N 0.448 120.837 120.400 -0.019 0.000 2.063 457 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 457 K C 2.198 178.821 176.600 0.037 0.000 1.048 457 K CA 1.466 57.775 56.287 0.036 0.000 0.928 457 K CB -0.196 32.330 32.500 0.043 0.000 0.713 457 K HN 0.392 nan 8.250 nan 0.000 0.442 458 Q N -0.048 119.768 119.800 0.027 0.000 2.084 458 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 458 Q C 2.213 178.230 176.000 0.028 0.000 0.978 458 Q CA 1.485 57.304 55.803 0.026 0.000 0.844 458 Q CB -0.158 28.593 28.738 0.022 0.000 0.898 458 Q HN 0.369 nan 8.270 nan 0.000 0.426 459 A N 0.103 122.940 122.820 0.028 0.000 1.933 459 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 459 A C 2.270 179.882 177.584 0.046 0.000 1.175 459 A CA 1.273 53.329 52.037 0.032 0.000 0.628 459 A CB -0.557 18.459 19.000 0.027 0.000 0.814 459 A HN 0.221 nan 8.150 nan 0.000 0.444 460 V N -0.287 119.666 119.914 0.065 0.000 2.379 460 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 460 V C 3.044 179.179 176.094 0.069 0.000 1.044 460 V CA 1.714 64.069 62.300 0.092 0.000 1.036 460 V CB -1.112 30.797 31.823 0.143 0.000 0.664 460 V HN 0.608 nan 8.190 nan 0.000 0.453 461 A N -0.098 122.756 122.820 0.055 0.000 1.908 461 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 461 A C 2.219 179.822 177.584 0.031 0.000 1.181 461 A CA 1.892 53.954 52.037 0.041 0.000 0.627 461 A CB -0.546 18.474 19.000 0.033 0.000 0.818 461 A HN 0.496 nan 8.150 nan 0.000 0.445 462 L N -0.469 120.770 121.223 0.027 0.000 1.994 462 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 462 L C 2.913 179.795 176.870 0.019 0.000 1.071 462 L CA 2.062 56.913 54.840 0.018 0.000 0.745 462 L CB -0.592 41.474 42.059 0.012 0.000 0.892 462 L HN 0.609 nan 8.230 nan 0.000 0.431 463 R N 0.010 120.525 120.500 0.026 0.000 2.115 463 R HA -0.171 4.169 4.340 -0.000 0.000 0.230 463 R C 2.001 178.318 176.300 0.027 0.000 1.111 463 R CA 1.202 57.316 56.100 0.024 0.000 0.976 463 R CB -0.508 29.810 30.300 0.030 0.000 0.870 463 R HN 0.413 nan 8.270 nan 0.000 0.445 464 Q N 0.696 120.517 119.800 0.035 0.000 2.167 464 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 464 Q C 1.976 177.990 176.000 0.024 0.000 0.970 464 Q CA 1.695 57.519 55.803 0.034 0.000 0.855 464 Q CB 0.087 28.851 28.738 0.042 0.000 0.911 464 Q HN 0.579 nan 8.270 nan 0.000 0.438 465 Q N -0.146 119.666 119.800 0.020 0.000 2.269 465 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 465 Q C 1.524 177.529 176.000 0.010 0.000 0.946 465 Q CA 0.663 56.474 55.803 0.014 0.000 0.877 465 Q CB 0.230 28.976 28.738 0.012 0.000 0.963 465 Q HN 0.138 nan 8.270 nan 0.000 0.472 466 E N 0.721 120.927 120.200 0.010 0.000 2.347 466 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 466 E C 1.471 178.074 176.600 0.006 0.000 1.008 466 E CA 0.921 57.325 56.400 0.005 0.000 0.852 466 E CB -0.013 29.689 29.700 0.003 0.000 0.783 466 E HN 0.348 nan 8.360 nan 0.000 0.505 467 A N -0.082 122.743 122.820 0.010 0.000 2.016 467 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 467 A C 1.356 178.945 177.584 0.008 0.000 1.162 467 A CA 0.417 52.460 52.037 0.010 0.000 0.662 467 A CB -0.168 18.841 19.000 0.015 0.000 0.812 467 A HN 0.269 nan 8.150 nan 0.000 0.450 468 Q N 0.000 119.805 119.800 0.008 0.000 2.315 468 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 468 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 468 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 468 Q HN 0.000 nan 8.270 nan 0.000 0.481