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 3gbv_1_A DATA FIRST_RESID 64 DATA SEQUENCE KKYTFACLLP KHLEGEYWTD VQKGIREAVT TYSDFNISAN ITHYDPYDYN DATA SEQUENCE SFVATSQAVI EEQPDGVXFA PTVPQYTKGF TDALNELGIP YIYIDSQIKD DATA SEQUENCE APPLAFFGQN SHQSGYFAAR XLXLLAVNDR EIVIFRKIHE GVIGSNQQES DATA SEQUENCE REIGFRQYXQ EHHPACNILE LNLHADLNIE DSRXLDDFFR EHPDVKHGIT DATA SEQUENCE FNSKVYIIGE YLQQRRKSDF SLIGYDLLER NVTCLKEGTV SFLIAQQPEL DATA SEQUENCE QGFNSIKTLC DHLIFRKEVA CTNYXPIDLL TKENIDYYH 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 64 K HA 0.000 nan 4.320 nan 0.000 0.191 64 K C 0.000 176.520 176.600 -0.134 0.000 0.988 64 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 64 K CB 0.000 32.418 32.500 -0.136 0.000 1.064 65 K N -0.762 119.526 120.400 -0.186 0.000 2.617 65 K HA 0.443 4.763 4.320 0.000 0.000 0.293 65 K C -1.462 174.959 176.600 -0.298 0.000 1.034 65 K CA -0.937 55.230 56.287 -0.199 0.000 0.884 65 K CB 0.751 33.197 32.500 -0.090 0.000 1.541 65 K HN 0.234 nan 8.250 nan 0.000 0.409 66 Y N 0.727 120.930 120.300 -0.161 0.000 2.326 66 Y HA 0.362 4.912 4.550 0.000 0.000 0.337 66 Y C -0.361 175.255 175.900 -0.474 0.000 1.023 66 Y CA 0.006 57.915 58.100 -0.318 0.000 1.143 66 Y CB 2.287 40.520 38.460 -0.379 0.000 1.183 66 Y HN 0.500 nan 8.280 nan 0.000 0.485 67 T N 5.414 119.798 114.554 -0.283 0.000 2.815 67 T HA 0.458 4.808 4.350 0.000 0.000 0.289 67 T C -1.203 173.392 174.700 -0.175 0.000 1.000 67 T CA -0.594 61.362 62.100 -0.240 0.000 0.958 67 T CB 0.051 68.874 68.868 -0.075 0.000 0.944 67 T HN 0.124 nan 8.240 nan 0.000 0.442 68 F N 2.214 122.222 119.950 0.096 0.000 2.402 68 F HA 0.638 5.165 4.527 0.000 0.000 0.355 68 F C 0.596 176.444 175.800 0.081 0.000 1.123 68 F CA -1.792 56.259 58.000 0.084 0.000 1.021 68 F CB 0.805 39.844 39.000 0.066 0.000 1.160 68 F HN 0.619 nan 8.300 nan 0.000 0.451 69 A N 2.781 125.762 122.820 0.267 0.000 2.309 69 A HA 0.530 4.850 4.320 0.000 0.000 0.290 69 A C -0.629 177.075 177.584 0.201 0.000 1.206 69 A CA -0.378 51.769 52.037 0.184 0.000 0.850 69 A CB -0.211 18.878 19.000 0.148 0.000 1.118 69 A HN 0.857 nan 8.150 nan 0.000 0.523 70 C N 3.721 123.121 119.300 0.166 0.000 2.271 70 C HA 0.487 4.947 4.460 0.000 0.000 0.323 70 C C -0.056 175.029 174.990 0.159 0.000 1.245 70 C CA -0.497 58.628 59.018 0.179 0.000 1.548 70 C CB -0.381 27.450 27.740 0.152 0.000 2.214 70 C HN 0.789 nan 8.230 nan 0.000 0.477 71 L N 5.593 126.974 121.223 0.263 0.000 2.255 71 L HA 0.671 5.011 4.340 0.000 0.000 0.289 71 L C -0.565 176.570 176.870 0.442 0.000 1.046 71 L CA 0.275 55.303 54.840 0.314 0.000 0.816 71 L CB 0.075 42.277 42.059 0.239 0.000 1.197 71 L HN 0.601 nan 8.230 nan 0.000 0.427 72 L N 5.778 127.135 121.223 0.222 0.000 2.333 72 L HA 0.666 5.006 4.340 0.000 0.000 0.263 72 L C -2.301 174.333 176.870 -0.394 0.000 1.014 72 L CA -2.196 52.582 54.840 -0.104 0.000 0.820 72 L CB 2.012 43.963 42.059 -0.180 0.000 1.352 72 L HN 0.379 nan 8.230 nan 0.000 0.421 73 P HA 0.091 nan 4.420 nan 0.000 0.271 73 P C -1.013 176.104 177.300 -0.305 0.000 1.216 73 P CA -0.270 62.234 63.100 -0.994 0.000 0.771 73 P CB 0.421 31.658 31.700 -0.772 0.000 0.864 74 K N 3.417 123.702 120.400 -0.192 0.000 2.469 74 K HA 0.089 4.409 4.320 0.000 0.000 0.274 74 K C 0.675 177.324 176.600 0.081 0.000 0.983 74 K CA 0.605 56.861 56.287 -0.053 0.000 0.974 74 K CB 0.016 32.496 32.500 -0.032 0.000 0.913 74 K HN 0.783 nan 8.250 nan 0.000 0.493 75 H N -0.049 118.961 119.070 -0.099 0.000 2.932 75 H HA 0.323 4.879 4.556 0.000 0.000 0.307 75 H C -1.382 173.950 175.328 0.007 0.000 1.391 75 H CA -0.971 55.109 56.048 0.053 0.000 1.130 75 H CB 0.443 30.349 29.762 0.240 0.000 1.836 75 H HN 0.316 nan 8.280 nan 0.000 0.522 76 L N 0.860 122.139 121.223 0.094 0.000 2.334 76 L HA 0.298 4.638 4.340 0.000 0.000 0.275 76 L C 0.751 177.681 176.870 0.101 0.000 1.036 76 L CA -0.894 53.954 54.840 0.013 0.000 0.807 76 L CB 1.622 43.718 42.059 0.062 0.000 1.231 76 L HN 0.678 nan 8.230 nan 0.000 0.438 77 E N 1.309 121.526 120.200 0.027 0.000 2.529 77 E HA 0.158 4.508 4.350 0.000 0.000 0.259 77 E C 0.925 177.581 176.600 0.092 0.000 0.966 77 E CA 1.023 57.471 56.400 0.081 0.000 0.937 77 E CB 0.313 30.032 29.700 0.033 0.000 0.923 77 E HN 0.784 nan 8.360 nan 0.000 0.468 78 G N 3.504 112.371 108.800 0.112 0.000 2.218 78 G HA2 -0.245 3.716 3.960 0.000 0.000 0.216 78 G HA3 -0.245 3.716 3.960 0.000 0.000 0.216 78 G C 0.169 175.114 174.900 0.074 0.000 0.994 78 G CA 0.157 45.292 45.100 0.059 0.000 0.637 78 G HN 0.598 nan 8.290 nan 0.000 0.505 79 E N -1.151 119.144 120.200 0.158 0.000 2.385 79 E HA 0.456 4.806 4.350 0.000 0.000 0.254 79 E C 1.072 177.695 176.600 0.040 0.000 1.228 79 E CA -0.549 55.949 56.400 0.163 0.000 0.956 79 E CB 0.514 30.383 29.700 0.282 0.000 1.116 79 E HN 0.168 nan 8.360 nan 0.000 0.507 80 Y N 0.582 120.777 120.300 -0.175 0.000 2.102 80 Y HA -0.285 4.265 4.550 0.000 0.000 0.280 80 Y C 1.565 177.168 175.900 -0.494 0.000 1.178 80 Y CA 1.871 59.722 58.100 -0.414 0.000 1.146 80 Y CB -0.231 37.803 38.460 -0.709 0.000 0.968 80 Y HN 0.567 nan 8.280 nan 0.000 0.504 81 W N -0.465 120.660 121.300 -0.293 0.000 2.525 81 W HA -0.108 4.552 4.660 0.000 0.000 0.259 81 W C 2.382 178.719 176.519 -0.304 0.000 1.253 81 W CA 1.237 58.316 57.345 -0.443 0.000 1.262 81 W CB -0.868 28.173 29.460 -0.698 0.000 1.122 81 W HN -0.095 nan 8.180 nan 0.000 0.607 82 T N 0.083 114.622 114.554 -0.025 0.000 2.759 82 T HA -0.210 4.140 4.350 0.000 0.000 0.269 82 T C 1.185 175.900 174.700 0.025 0.000 1.042 82 T CA 1.811 63.989 62.100 0.130 0.000 1.140 82 T CB -0.335 68.616 68.868 0.139 0.000 0.864 82 T HN 0.153 nan 8.240 nan 0.000 0.455 83 D N 0.609 120.937 120.400 -0.120 0.000 2.123 83 D HA -0.019 4.622 4.640 0.000 0.000 0.200 83 D C 2.296 178.546 176.300 -0.084 0.000 0.976 83 D CA 0.653 54.580 54.000 -0.121 0.000 0.831 83 D CB -0.260 40.412 40.800 -0.214 0.000 0.974 83 D HN 0.214 nan 8.370 nan 0.000 0.469 84 V N 1.213 121.048 119.914 -0.131 0.000 2.407 84 V HA -0.248 3.872 4.120 0.000 0.000 0.248 84 V C 2.477 178.633 176.094 0.104 0.000 1.055 84 V CA 1.550 63.857 62.300 0.012 0.000 1.049 84 V CB -0.489 31.422 31.823 0.147 0.000 0.662 84 V HN 0.184 nan 8.190 nan 0.000 0.455 85 Q N -0.409 119.472 119.800 0.135 0.000 2.119 85 Q HA -0.184 4.156 4.340 0.000 0.000 0.201 85 Q C 2.392 178.470 176.000 0.131 0.000 0.972 85 Q CA 1.300 57.203 55.803 0.166 0.000 0.847 85 Q CB -0.143 28.733 28.738 0.229 0.000 0.903 85 Q HN 0.608 nan 8.270 nan 0.000 0.433 86 K N -0.111 120.350 120.400 0.101 0.000 2.057 86 K HA -0.132 4.188 4.320 0.000 0.000 0.207 86 K C 2.127 178.794 176.600 0.112 0.000 1.049 86 K CA 1.199 57.540 56.287 0.091 0.000 0.931 86 K CB -0.382 32.153 32.500 0.058 0.000 0.714 86 K HN 0.274 nan 8.250 nan 0.000 0.440 87 G N 1.902 110.767 108.800 0.110 0.000 2.491 87 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 87 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 87 G C 1.539 176.567 174.900 0.215 0.000 1.180 87 G CA 0.982 46.185 45.100 0.171 0.000 0.774 87 G HN 0.160 nan 8.290 nan 0.000 0.562 88 I N 0.114 120.770 120.570 0.144 0.000 2.163 88 I HA -0.184 3.986 4.170 0.000 0.000 0.243 88 I C 3.046 179.245 176.117 0.137 0.000 1.085 88 I CA 0.939 62.309 61.300 0.117 0.000 1.347 88 I CB -0.164 37.908 38.000 0.120 0.000 1.044 88 I HN 0.020 nan 8.210 nan 0.000 0.408 89 R N 0.543 121.127 120.500 0.141 0.000 2.073 89 R HA -0.205 4.135 4.340 0.000 0.000 0.234 89 R C 2.142 178.532 176.300 0.150 0.000 1.134 89 R CA 1.444 57.623 56.100 0.132 0.000 0.952 89 R CB -0.862 29.506 30.300 0.113 0.000 0.850 89 R HN 0.334 nan 8.270 nan 0.000 0.433 90 E N 0.853 121.166 120.200 0.187 0.000 2.118 90 E HA -0.119 4.231 4.350 0.000 0.000 0.195 90 E C 1.717 178.516 176.600 0.332 0.000 0.992 90 E CA 1.639 58.179 56.400 0.233 0.000 0.804 90 E CB -0.202 29.638 29.700 0.234 0.000 0.741 90 E HN 0.306 nan 8.360 nan 0.000 0.458 91 A N -0.176 122.822 122.820 0.296 0.000 1.930 91 A HA -0.083 4.237 4.320 0.000 0.000 0.217 91 A C 2.483 180.163 177.584 0.160 0.000 1.175 91 A CA 1.393 53.425 52.037 -0.009 0.000 0.627 91 A CB -0.630 18.138 19.000 -0.386 0.000 0.815 91 A HN 0.189 nan 8.150 nan 0.000 0.443 92 V N 0.713 120.729 119.914 0.170 0.000 2.295 92 V HA -0.267 3.853 4.120 0.000 0.000 0.246 92 V C 3.090 179.280 176.094 0.161 0.000 1.049 92 V CA 2.587 65.004 62.300 0.195 0.000 1.024 92 V CB -1.489 30.427 31.823 0.156 0.000 0.648 92 V HN 0.849 nan 8.190 nan 0.000 0.447 93 T N -2.547 112.077 114.554 0.116 0.000 2.746 93 T HA -0.231 4.119 4.350 0.000 0.000 0.267 93 T C 1.812 176.528 174.700 0.027 0.000 1.039 93 T CA 2.135 64.277 62.100 0.071 0.000 1.142 93 T CB -0.848 68.056 68.868 0.059 0.000 0.866 93 T HN 0.442 nan 8.240 nan 0.000 0.444 94 T N 0.909 115.458 114.554 -0.008 0.000 2.759 94 T HA -0.082 4.268 4.350 0.000 0.000 0.269 94 T C 0.773 175.286 174.700 -0.312 0.000 1.042 94 T CA 1.409 63.394 62.100 -0.191 0.000 1.140 94 T CB -0.495 68.203 68.868 -0.283 0.000 0.864 94 T HN 0.615 nan 8.240 nan 0.000 0.455 95 Y N 1.245 121.627 120.300 0.135 0.000 2.625 95 Y HA 0.271 4.821 4.550 0.000 0.000 0.285 95 Y C 2.228 178.203 175.900 0.125 0.000 1.168 95 Y CA -0.730 57.495 58.100 0.208 0.000 1.250 95 Y CB -0.536 38.127 38.460 0.338 0.000 1.130 95 Y HN 0.212 nan 8.280 nan 0.000 0.526 96 S N -1.320 114.454 115.700 0.123 0.000 2.402 96 S HA -0.258 4.213 4.470 0.000 0.000 0.233 96 S C 1.546 176.141 174.600 -0.008 0.000 1.030 96 S CA 1.744 59.987 58.200 0.071 0.000 1.003 96 S CB -0.221 62.996 63.200 0.028 0.000 0.813 96 S HN 0.395 nan 8.310 nan 0.000 0.477 97 D N 1.401 121.706 120.400 -0.159 0.000 2.133 97 D HA -0.086 4.554 4.640 0.000 0.000 0.195 97 D C 0.901 176.982 176.300 -0.365 0.000 0.997 97 D CA 1.247 55.028 54.000 -0.365 0.000 0.840 97 D CB -0.390 40.000 40.800 -0.682 0.000 0.947 97 D HN 0.571 nan 8.370 nan 0.000 0.452 98 F N 0.425 120.484 119.950 0.181 0.000 2.731 98 F HA 0.186 4.713 4.527 0.000 0.000 0.304 98 F C 0.383 176.299 175.800 0.193 0.000 1.133 98 F CA -0.232 57.877 58.000 0.182 0.000 1.380 98 F CB -0.803 38.318 39.000 0.201 0.000 1.079 98 F HN -0.195 nan 8.300 nan 0.000 0.550 99 N N 2.276 121.102 118.700 0.210 0.000 2.607 99 N HA -0.228 4.512 4.740 0.000 0.000 0.285 99 N C -0.486 175.133 175.510 0.182 0.000 1.151 99 N CA 0.958 54.099 53.050 0.152 0.000 0.749 99 N CB -1.179 37.363 38.487 0.093 0.000 0.923 99 N HN 0.547 nan 8.380 nan 0.000 0.552 100 I N -2.256 118.413 120.570 0.166 0.000 2.740 100 I HA 0.736 4.906 4.170 0.000 0.000 0.303 100 I C 0.126 176.262 176.117 0.032 0.000 1.044 100 I CA -0.954 60.385 61.300 0.066 0.000 1.064 100 I CB 2.491 40.554 38.000 0.104 0.000 1.249 100 I HN 0.206 nan 8.210 nan 0.000 0.433 101 S N 3.151 118.814 115.700 -0.061 0.000 2.571 101 S HA 0.838 5.309 4.470 0.000 0.000 0.284 101 S C -0.599 174.019 174.600 0.030 0.000 1.128 101 S CA -0.704 57.500 58.200 0.007 0.000 0.970 101 S CB 1.661 64.860 63.200 -0.002 0.000 1.039 101 S HN 1.112 nan 8.310 nan 0.000 0.485 102 A N 2.646 125.532 122.820 0.111 0.000 2.252 102 A HA 0.621 4.941 4.320 0.000 0.000 0.309 102 A C -0.049 177.600 177.584 0.108 0.000 1.285 102 A CA -0.659 51.475 52.037 0.162 0.000 0.900 102 A CB -0.136 18.976 19.000 0.186 0.000 1.157 102 A HN 0.822 nan 8.150 nan 0.000 0.536 103 N N 3.193 121.954 118.700 0.101 0.000 2.500 103 N HA 0.335 5.075 4.740 0.000 0.000 0.236 103 N C -0.819 174.722 175.510 0.052 0.000 1.022 103 N CA -0.247 52.841 53.050 0.063 0.000 0.935 103 N CB 0.024 38.539 38.487 0.048 0.000 1.147 103 N HN 0.551 nan 8.380 nan 0.000 0.512 104 I N 2.447 123.033 120.570 0.025 0.000 2.371 104 I HA 0.197 4.367 4.170 0.000 0.000 0.290 104 I C 0.498 176.524 176.117 -0.151 0.000 1.028 104 I CA -0.359 60.913 61.300 -0.045 0.000 1.345 104 I CB 0.849 38.826 38.000 -0.038 0.000 1.407 104 I HN 0.491 nan 8.210 nan 0.000 0.501 105 T N 2.376 116.814 114.554 -0.194 0.000 2.893 105 T HA 0.468 4.818 4.350 0.000 0.000 0.293 105 T C -0.553 173.985 174.700 -0.271 0.000 1.027 105 T CA -0.896 61.089 62.100 -0.192 0.000 0.988 105 T CB 1.557 70.391 68.868 -0.056 0.000 1.043 105 T HN 0.386 nan 8.240 nan 0.000 0.461 106 H N 1.922 121.039 119.070 0.080 0.000 2.502 106 H HA 0.513 5.069 4.556 0.000 0.000 0.338 106 H C -0.768 174.628 175.328 0.113 0.000 1.155 106 H CA -0.324 55.756 56.048 0.054 0.000 1.237 106 H CB 1.540 31.302 29.762 0.001 0.000 1.534 106 H HN 0.863 nan 8.280 nan 0.000 0.523 107 Y N -1.134 119.263 120.300 0.161 0.000 2.576 107 Y HA 0.302 4.852 4.550 0.000 0.000 0.346 107 Y C -0.554 175.426 175.900 0.134 0.000 1.018 107 Y CA -1.435 56.748 58.100 0.138 0.000 1.050 107 Y CB 1.040 39.629 38.460 0.216 0.000 1.280 107 Y HN 0.339 nan 8.280 nan 0.000 0.474 108 D N 3.279 123.890 120.400 0.351 0.000 2.325 108 D HA 0.260 4.901 4.640 0.000 0.000 0.251 108 D C -2.018 174.493 176.300 0.351 0.000 1.196 108 D CA -2.275 51.874 54.000 0.249 0.000 0.866 108 D CB 1.777 42.716 40.800 0.232 0.000 1.101 108 D HN 0.433 nan 8.370 nan 0.000 0.476 109 P HA -0.010 nan 4.420 nan 0.000 0.229 109 P C 0.082 177.095 177.300 -0.478 0.000 1.160 109 P CA 0.826 63.804 63.100 -0.204 0.000 0.777 109 P CB 0.089 31.362 31.700 -0.711 0.000 0.814 110 Y N -2.037 118.421 120.300 0.263 0.000 2.481 110 Y HA 0.258 4.808 4.550 0.000 0.000 0.247 110 Y C 0.629 176.765 175.900 0.394 0.000 1.151 110 Y CA -0.541 57.744 58.100 0.308 0.000 1.238 110 Y CB 0.252 38.842 38.460 0.218 0.000 1.179 110 Y HN -0.128 nan 8.280 nan 0.000 0.524 111 D N 0.197 120.840 120.400 0.406 0.000 2.472 111 D HA -0.010 4.630 4.640 0.000 0.000 0.234 111 D C 0.715 177.119 176.300 0.173 0.000 1.088 111 D CA -0.446 53.720 54.000 0.277 0.000 0.882 111 D CB 0.339 41.265 40.800 0.210 0.000 1.037 111 D HN 0.266 nan 8.370 nan 0.000 0.520 112 Y N 5.453 125.637 120.300 -0.193 0.000 2.040 112 Y HA -0.319 4.231 4.550 0.000 0.000 0.275 112 Y C 1.618 177.409 175.900 -0.183 0.000 1.171 112 Y CA 1.994 59.747 58.100 -0.578 0.000 1.123 112 Y CB -0.150 37.726 38.460 -0.974 0.000 0.963 112 Y HN 0.383 nan 8.280 nan 0.000 0.493 113 N N -0.322 118.284 118.700 -0.157 0.000 2.149 113 N HA -0.221 4.519 4.740 0.000 0.000 0.188 113 N C 2.144 177.535 175.510 -0.199 0.000 1.019 113 N CA 1.539 54.459 53.050 -0.216 0.000 0.857 113 N CB -0.569 37.918 38.487 -0.000 0.000 0.997 113 N HN 0.441 nan 8.380 nan 0.000 0.426 114 S N 0.586 116.241 115.700 -0.074 0.000 2.355 114 S HA -0.095 4.375 4.470 0.000 0.000 0.222 114 S C 1.788 176.347 174.600 -0.068 0.000 1.031 114 S CA 0.506 58.689 58.200 -0.029 0.000 0.993 114 S CB -0.421 62.822 63.200 0.071 0.000 0.859 114 S HN 0.305 nan 8.310 nan 0.000 0.453 115 F N 2.445 122.299 119.950 -0.161 0.000 2.126 115 F HA -0.086 4.441 4.527 0.000 0.000 0.299 115 F C 2.035 177.615 175.800 -0.367 0.000 1.096 115 F CA 1.548 59.415 58.000 -0.223 0.000 1.255 115 F CB -0.761 38.129 39.000 -0.183 0.000 0.997 115 F HN 0.078 nan 8.300 nan 0.000 0.479 116 V N 0.655 120.198 119.914 -0.619 0.000 2.295 116 V HA -0.314 3.806 4.120 0.000 0.000 0.246 116 V C 2.811 178.597 176.094 -0.513 0.000 1.049 116 V CA 1.884 63.783 62.300 -0.669 0.000 1.024 116 V CB -1.678 29.755 31.823 -0.651 0.000 0.648 116 V HN 0.496 nan 8.190 nan 0.000 0.447 117 A N 0.765 123.366 122.820 -0.365 0.000 1.883 117 A HA -0.277 4.043 4.320 0.000 0.000 0.217 117 A C 2.528 179.951 177.584 -0.268 0.000 1.186 117 A CA 2.932 54.819 52.037 -0.250 0.000 0.624 117 A CB -1.092 17.811 19.000 -0.161 0.000 0.822 117 A HN 0.662 nan 8.150 nan 0.000 0.444 118 T N -1.779 112.586 114.554 -0.316 0.000 2.812 118 T HA -0.149 4.201 4.350 0.000 0.000 0.264 118 T C 2.105 176.537 174.700 -0.447 0.000 1.042 118 T CA 2.012 63.936 62.100 -0.293 0.000 1.140 118 T CB -0.888 67.861 68.868 -0.198 0.000 0.870 118 T HN 0.722 nan 8.240 nan 0.000 0.445 119 S N 1.493 116.713 115.700 -0.799 0.000 2.368 119 S HA -0.210 4.260 4.470 0.000 0.000 0.225 119 S C 2.290 176.621 174.600 -0.448 0.000 1.030 119 S CA 1.325 58.907 58.200 -1.030 0.000 0.999 119 S CB -0.771 61.381 63.200 -1.747 0.000 0.844 119 S HN 0.530 nan 8.310 nan 0.000 0.459 120 Q N 2.134 121.725 119.800 -0.349 0.000 2.084 120 Q HA 0.115 4.455 4.340 0.000 0.000 0.202 120 Q C 2.162 178.090 176.000 -0.120 0.000 0.978 120 Q CA 1.860 57.560 55.803 -0.171 0.000 0.844 120 Q CB -1.018 27.619 28.738 -0.169 0.000 0.898 120 Q HN 0.663 nan 8.270 nan 0.000 0.426 121 A N -0.561 122.170 122.820 -0.149 0.000 1.902 121 A HA -0.129 4.191 4.320 0.000 0.000 0.217 121 A C 2.263 179.806 177.584 -0.068 0.000 1.181 121 A CA 1.639 53.618 52.037 -0.097 0.000 0.623 121 A CB -0.824 18.116 19.000 -0.100 0.000 0.818 121 A HN 0.279 nan 8.150 nan 0.000 0.443 122 V N 0.209 120.072 119.914 -0.085 0.000 2.295 122 V HA -0.269 3.851 4.120 0.000 0.000 0.246 122 V C 2.419 178.536 176.094 0.039 0.000 1.049 122 V CA 2.048 64.339 62.300 -0.015 0.000 1.024 122 V CB -0.686 31.133 31.823 -0.008 0.000 0.648 122 V HN 0.579 nan 8.190 nan 0.000 0.447 123 I N -0.136 120.471 120.570 0.062 0.000 2.286 123 I HA -0.255 3.915 4.170 0.000 0.000 0.248 123 I C 2.353 178.473 176.117 0.005 0.000 1.115 123 I CA 1.631 62.956 61.300 0.042 0.000 1.392 123 I CB -0.360 37.663 38.000 0.037 0.000 1.065 123 I HN 0.375 nan 8.210 nan 0.000 0.418 124 E N 0.351 120.544 120.200 -0.011 0.000 2.516 124 E HA -0.154 4.197 4.350 0.000 0.000 0.199 124 E C 1.449 178.042 176.600 -0.012 0.000 1.069 124 E CA 0.334 56.724 56.400 -0.017 0.000 0.876 124 E CB 0.083 29.766 29.700 -0.029 0.000 0.843 124 E HN 0.483 nan 8.360 nan 0.000 0.530 125 E N 0.387 120.584 120.200 -0.005 0.000 2.478 125 E HA -0.025 4.326 4.350 0.000 0.000 0.194 125 E C -0.465 176.137 176.600 0.003 0.000 1.045 125 E CA -0.046 56.353 56.400 -0.001 0.000 0.868 125 E CB 0.241 29.944 29.700 0.005 0.000 0.885 125 E HN 0.156 nan 8.360 nan 0.000 0.505 126 Q N 0.623 120.427 119.800 0.007 0.000 2.453 126 Q HA -0.151 4.189 4.340 0.000 0.000 0.330 126 Q C -2.340 173.673 176.000 0.022 0.000 1.417 126 Q CA 0.107 55.916 55.803 0.009 0.000 0.902 126 Q CB -1.550 27.186 28.738 -0.003 0.000 1.154 126 Q HN 0.299 nan 8.270 nan 0.000 0.395 127 P HA 0.066 nan 4.420 nan 0.000 0.277 127 P C 0.053 177.416 177.300 0.105 0.000 1.240 127 P CA -0.256 62.888 63.100 0.074 0.000 0.798 127 P CB 0.863 32.626 31.700 0.105 0.000 0.979 128 D N 0.345 120.832 120.400 0.146 0.000 2.149 128 D HA 0.027 4.667 4.640 0.000 0.000 0.201 128 D C 1.117 177.588 176.300 0.284 0.000 0.972 128 D CA 1.339 55.467 54.000 0.213 0.000 0.835 128 D CB 0.151 41.124 40.800 0.288 0.000 0.966 128 D HN 0.586 nan 8.370 nan 0.000 0.476 129 G N -0.485 108.553 108.800 0.395 0.000 2.690 129 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 129 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 129 G C -1.093 173.975 174.900 0.280 0.000 1.403 129 G CA -0.375 44.920 45.100 0.325 0.000 0.864 129 G HN -0.023 nan 8.290 nan 0.000 0.480 133 A N 6.834 129.562 122.820 -0.154 0.000 2.280 133 A HA 0.775 5.095 4.320 0.000 0.000 0.320 133 A C -2.918 174.213 177.584 -0.755 0.000 1.366 133 A CA -1.670 50.184 52.037 -0.305 0.000 0.938 133 A CB -0.021 18.839 19.000 -0.233 0.000 1.157 133 A HN 0.369 nan 8.150 nan 0.000 0.536 134 P HA 0.382 nan 4.420 nan 0.000 0.279 134 P C 0.465 177.591 177.300 -0.290 0.000 1.239 134 P CA 0.008 62.655 63.100 -0.755 0.000 0.789 134 P CB 1.634 32.944 31.700 -0.649 0.000 0.933 135 T N 0.432 114.863 114.554 -0.205 0.000 3.397 135 T HA 0.110 4.460 4.350 0.000 0.000 0.233 135 T C 0.368 174.931 174.700 -0.228 0.000 0.969 135 T CA 0.311 62.311 62.100 -0.167 0.000 1.316 135 T CB 0.005 68.761 68.868 -0.186 0.000 1.175 135 T HN 0.050 nan 8.240 nan 0.000 0.381 136 V N 5.357 125.072 119.914 -0.332 0.000 2.304 136 V HA 0.214 4.335 4.120 0.000 0.000 0.262 136 V C -1.382 174.509 176.094 -0.339 0.000 1.061 136 V CA -1.507 60.554 62.300 -0.399 0.000 0.872 136 V CB 1.152 32.551 31.823 -0.706 0.000 1.077 136 V HN 0.366 nan 8.190 nan 0.000 0.480 137 P HA -0.217 nan 4.420 nan 0.000 0.218 137 P C 1.248 178.524 177.300 -0.041 0.000 1.148 137 P CA 1.075 64.105 63.100 -0.117 0.000 0.822 137 P CB 0.285 31.919 31.700 -0.109 0.000 0.784 138 Q N -1.735 118.015 119.800 -0.084 0.000 2.541 138 Q HA -0.129 4.211 4.340 0.000 0.000 0.215 138 Q C 0.706 176.868 176.000 0.270 0.000 0.977 138 Q CA 1.022 56.849 55.803 0.040 0.000 0.934 138 Q CB -0.731 28.008 28.738 0.001 0.000 0.988 138 Q HN 0.329 nan 8.270 nan 0.000 0.521 139 Y N 1.330 121.670 120.300 0.066 0.000 2.467 139 Y HA 0.135 4.685 4.550 0.000 0.000 0.250 139 Y C 2.083 178.134 175.900 0.252 0.000 1.155 139 Y CA 0.426 58.647 58.100 0.201 0.000 1.249 139 Y CB 0.308 38.819 38.460 0.085 0.000 1.146 139 Y HN 0.348 nan 8.280 nan 0.000 0.524 140 T N -4.053 110.698 114.554 0.328 0.000 3.014 140 T HA 0.038 4.388 4.350 0.000 0.000 0.250 140 T C 1.873 176.762 174.700 0.316 0.000 1.060 140 T CA 0.232 62.561 62.100 0.382 0.000 1.040 140 T CB 0.173 69.262 68.868 0.368 0.000 0.971 140 T HN 0.068 nan 8.240 nan 0.000 0.497 141 K N 1.321 121.865 120.400 0.239 0.000 2.107 141 K HA -0.129 4.191 4.320 0.000 0.000 0.211 141 K C 2.417 179.109 176.600 0.154 0.000 1.049 141 K CA 1.922 58.315 56.287 0.176 0.000 0.927 141 K CB -0.976 31.610 32.500 0.144 0.000 0.714 141 K HN 0.475 nan 8.250 nan 0.000 0.452 142 G N 0.386 109.295 108.800 0.181 0.000 2.418 142 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 142 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 142 G C 1.288 176.260 174.900 0.119 0.000 1.158 142 G CA 0.689 45.868 45.100 0.132 0.000 0.771 142 G HN 0.362 nan 8.290 nan 0.000 0.545 143 F N 2.839 122.765 119.950 -0.039 0.000 2.051 143 F HA -0.131 4.397 4.527 0.000 0.000 0.296 143 F C 3.089 178.784 175.800 -0.176 0.000 1.122 143 F CA 2.251 60.157 58.000 -0.155 0.000 1.201 143 F CB -0.930 37.942 39.000 -0.214 0.000 0.978 143 F HN 0.239 nan 8.300 nan 0.000 0.472 144 T N -2.372 112.043 114.554 -0.232 0.000 2.833 144 T HA -0.173 4.177 4.350 0.000 0.000 0.269 144 T C 1.700 176.304 174.700 -0.161 0.000 1.054 144 T CA 1.494 63.356 62.100 -0.396 0.000 1.135 144 T CB -0.652 68.133 68.868 -0.140 0.000 0.869 144 T HN 0.189 nan 8.240 nan 0.000 0.466 145 D N 1.897 122.268 120.400 -0.048 0.000 2.144 145 D HA 0.071 4.711 4.640 0.000 0.000 0.200 145 D C 2.467 178.741 176.300 -0.043 0.000 0.978 145 D CA 1.395 55.391 54.000 -0.007 0.000 0.833 145 D CB -0.563 40.252 40.800 0.024 0.000 0.961 145 D HN 0.570 nan 8.370 nan 0.000 0.470 146 A N 0.530 123.299 122.820 -0.085 0.000 1.930 146 A HA -0.081 4.239 4.320 0.000 0.000 0.217 146 A C 2.383 179.886 177.584 -0.135 0.000 1.175 146 A CA 0.733 52.714 52.037 -0.092 0.000 0.627 146 A CB -0.599 18.353 19.000 -0.079 0.000 0.815 146 A HN 0.191 nan 8.150 nan 0.000 0.443 147 L N -0.355 120.717 121.223 -0.252 0.000 2.056 147 L HA -0.170 4.170 4.340 0.000 0.000 0.207 147 L C 2.328 179.177 176.870 -0.035 0.000 1.078 147 L CA 1.115 55.828 54.840 -0.211 0.000 0.749 147 L CB -0.665 41.153 42.059 -0.401 0.000 0.901 147 L HN 0.387 nan 8.230 nan 0.000 0.433 148 N N 0.235 118.944 118.700 0.016 0.000 2.084 148 N HA -0.243 4.497 4.740 0.000 0.000 0.190 148 N C 1.757 177.274 175.510 0.013 0.000 1.030 148 N CA 1.448 54.527 53.050 0.049 0.000 0.849 148 N CB -0.204 38.323 38.487 0.067 0.000 1.012 148 N HN 0.399 nan 8.380 nan 0.000 0.423 149 E N 0.889 121.087 120.200 -0.003 0.000 2.160 149 E HA -0.111 4.239 4.350 0.000 0.000 0.195 149 E C 1.563 178.159 176.600 -0.007 0.000 0.991 149 E CA 0.812 57.209 56.400 -0.005 0.000 0.810 149 E CB -0.045 29.649 29.700 -0.009 0.000 0.742 149 E HN 0.309 nan 8.360 nan 0.000 0.466 150 L N -0.598 120.616 121.223 -0.014 0.000 2.591 150 L HA 0.213 4.553 4.340 0.000 0.000 0.228 150 L C 1.341 178.214 176.870 0.004 0.000 1.133 150 L CA 0.308 55.142 54.840 -0.009 0.000 0.880 150 L CB 0.159 42.206 42.059 -0.020 0.000 1.033 150 L HN 0.427 nan 8.230 nan 0.000 0.450 151 G N 1.309 110.115 108.800 0.010 0.000 2.176 151 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 151 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 151 G C 0.138 175.061 174.900 0.038 0.000 1.024 151 G CA -0.127 44.986 45.100 0.022 0.000 0.755 151 G HN 0.332 nan 8.290 nan 0.000 0.507 152 I N 2.626 123.219 120.570 0.038 0.000 2.291 152 I HA 0.242 4.412 4.170 0.000 0.000 0.290 152 I C -1.452 174.721 176.117 0.092 0.000 1.050 152 I CA -2.218 59.118 61.300 0.061 0.000 1.245 152 I CB 1.155 39.173 38.000 0.030 0.000 1.405 152 I HN -0.036 nan 8.210 nan 0.000 0.478 153 P HA 0.031 nan 4.420 nan 0.000 0.268 153 P C -1.459 175.880 177.300 0.065 0.000 1.205 153 P CA 0.335 63.443 63.100 0.014 0.000 0.771 153 P CB 0.430 32.155 31.700 0.040 0.000 0.858 154 Y N 0.619 120.848 120.300 -0.118 0.000 2.512 154 Y HA 0.755 5.305 4.550 0.000 0.000 0.348 154 Y C -0.891 174.922 175.900 -0.146 0.000 0.990 154 Y CA -1.615 56.419 58.100 -0.109 0.000 1.033 154 Y CB 1.235 39.611 38.460 -0.140 0.000 1.259 154 Y HN 0.140 nan 8.280 nan 0.000 0.461 155 I N 3.633 124.289 120.570 0.143 0.000 2.433 155 I HA 0.290 4.460 4.170 0.000 0.000 0.292 155 I C -1.193 175.117 176.117 0.322 0.000 1.001 155 I CA -1.030 60.342 61.300 0.121 0.000 1.119 155 I CB 1.302 39.396 38.000 0.157 0.000 1.289 155 I HN 0.567 nan 8.210 nan 0.000 0.438 156 Y N 6.130 126.642 120.300 0.353 0.000 2.334 156 Y HA 0.587 5.137 4.550 0.000 0.000 0.328 156 Y C 0.332 176.447 175.900 0.358 0.000 1.130 156 Y CA -1.200 57.130 58.100 0.384 0.000 1.163 156 Y CB 1.198 39.919 38.460 0.435 0.000 1.207 156 Y HN 0.309 nan 8.280 nan 0.000 0.471 157 I N -1.292 119.553 120.570 0.458 0.000 2.689 157 I HA 0.603 4.773 4.170 0.000 0.000 0.299 157 I C 0.071 176.386 176.117 0.331 0.000 1.059 157 I CA -0.800 60.675 61.300 0.291 0.000 1.055 157 I CB 2.301 40.486 38.000 0.309 0.000 1.243 157 I HN 0.641 nan 8.210 nan 0.000 0.425 158 D N 2.637 123.186 120.400 0.249 0.000 4.018 158 D HA -0.225 4.416 4.640 0.000 0.000 0.207 158 D C -0.015 176.548 176.300 0.437 0.000 1.219 158 D CA 2.307 56.487 54.000 0.299 0.000 2.366 158 D CB -0.878 40.123 40.800 0.335 0.000 1.202 158 D HN 0.771 nan 8.370 nan 0.000 0.414 159 S N -0.098 115.813 115.700 0.352 0.000 2.532 159 S HA 0.650 5.120 4.470 0.000 0.000 0.301 159 S C -0.689 173.888 174.600 -0.038 0.000 1.083 159 S CA -0.814 57.467 58.200 0.135 0.000 1.025 159 S CB 2.084 65.252 63.200 -0.054 0.000 1.056 159 S HN 0.313 nan 8.310 nan 0.000 0.494 160 Q N 1.067 120.663 119.800 -0.340 0.000 2.204 160 Q HA 0.601 4.941 4.340 0.000 0.000 0.254 160 Q C -0.851 174.906 176.000 -0.405 0.000 0.981 160 Q CA -0.593 54.910 55.803 -0.500 0.000 0.897 160 Q CB 1.516 29.868 28.738 -0.643 0.000 1.273 160 Q HN 0.554 nan 8.270 nan 0.000 0.464 161 I N 2.271 122.631 120.570 -0.352 0.000 2.623 161 I HA 0.109 4.279 4.170 0.000 0.000 0.275 161 I C 0.661 176.787 176.117 0.016 0.000 1.108 161 I CA -0.449 60.743 61.300 -0.179 0.000 1.120 161 I CB 0.897 38.783 38.000 -0.189 0.000 1.249 161 I HN 0.485 nan 8.210 nan 0.000 0.500 162 K N 2.672 123.052 120.400 -0.033 0.000 2.077 162 K HA -0.219 4.101 4.320 0.000 0.000 0.213 162 K C 1.425 178.046 176.600 0.035 0.000 1.051 162 K CA 1.928 58.210 56.287 -0.008 0.000 0.929 162 K CB -0.177 32.301 32.500 -0.036 0.000 0.715 162 K HN 0.716 nan 8.250 nan 0.000 0.451 163 D N -0.458 119.968 120.400 0.043 0.000 2.378 163 D HA -0.035 4.605 4.640 0.000 0.000 0.227 163 D C -0.036 176.325 176.300 0.102 0.000 1.012 163 D CA 0.344 54.378 54.000 0.058 0.000 0.905 163 D CB 0.143 40.972 40.800 0.048 0.000 0.895 163 D HN 0.047 nan 8.370 nan 0.000 0.532 164 A N 1.535 124.454 122.820 0.164 0.000 3.370 164 A HA 0.361 4.681 4.320 0.000 0.000 0.295 164 A C -2.692 175.080 177.584 0.314 0.000 1.030 164 A CA -1.083 51.103 52.037 0.250 0.000 0.883 164 A CB 0.614 19.812 19.000 0.330 0.000 1.191 164 A HN -0.028 nan 8.150 nan 0.000 0.507 165 P HA 0.156 nan 4.420 nan 0.000 0.264 165 P C -2.550 174.654 177.300 -0.160 0.000 1.183 165 P CA -0.028 63.100 63.100 0.046 0.000 0.763 165 P CB 0.779 32.466 31.700 -0.021 0.000 0.807 166 P HA 0.177 nan 4.420 nan 0.000 0.310 166 P C 0.670 177.634 177.300 -0.559 0.000 1.309 166 P CA -0.569 62.033 63.100 -0.830 0.000 0.769 166 P CB 0.991 32.219 31.700 -0.786 0.000 1.327 167 L N -0.914 119.957 121.223 -0.587 0.000 2.131 167 L HA 0.323 4.663 4.340 0.000 0.000 0.206 167 L C 0.572 177.259 176.870 -0.305 0.000 1.087 167 L CA 1.613 56.201 54.840 -0.420 0.000 0.767 167 L CB -0.908 40.885 42.059 -0.443 0.000 0.917 167 L HN 0.571 nan 8.230 nan 0.000 0.441 168 A N -1.782 120.892 122.820 -0.244 0.000 2.612 168 A HA 0.545 4.865 4.320 0.000 0.000 0.293 168 A C -1.792 175.747 177.584 -0.074 0.000 1.075 168 A CA -0.407 51.510 52.037 -0.200 0.000 0.680 168 A CB 0.625 19.499 19.000 -0.210 0.000 1.279 168 A HN 0.107 nan 8.150 nan 0.000 0.411 169 F N 0.626 120.353 119.950 -0.370 0.000 2.556 169 F HA 0.850 5.377 4.527 0.000 0.000 0.314 169 F C -2.063 173.441 175.800 -0.494 0.000 1.106 169 F CA -1.480 56.393 58.000 -0.213 0.000 0.911 169 F CB 1.528 40.462 39.000 -0.109 0.000 1.190 169 F HN 0.395 nan 8.300 nan 0.000 0.448 170 F N 4.128 123.531 119.950 -0.912 0.000 2.539 170 F HA 0.776 5.303 4.527 0.000 0.000 0.328 170 F C 0.266 175.453 175.800 -1.022 0.000 1.148 170 F CA -0.592 56.969 58.000 -0.730 0.000 0.940 170 F CB 1.902 40.742 39.000 -0.267 0.000 1.194 170 F HN 0.805 nan 8.300 nan 0.000 0.438 171 G N 2.267 110.662 108.800 -0.676 0.000 2.313 171 G HA2 0.271 4.231 3.960 0.000 0.000 0.296 171 G HA3 0.271 4.231 3.960 0.000 0.000 0.296 171 G C -1.984 173.026 174.900 0.183 0.000 1.356 171 G CA -1.063 43.904 45.100 -0.222 0.000 0.833 171 G HN 0.391 nan 8.290 nan 0.000 0.552 172 Q N -0.044 119.925 119.800 0.282 0.000 2.317 172 Q HA 0.243 4.583 4.340 0.000 0.000 0.229 172 Q C 0.007 176.220 176.000 0.354 0.000 0.984 172 Q CA -0.716 55.257 55.803 0.284 0.000 0.911 172 Q CB 1.112 29.961 28.738 0.185 0.000 1.217 172 Q HN 0.490 nan 8.270 nan 0.000 0.501 173 N N 1.039 119.773 118.700 0.056 0.000 2.448 173 N HA -0.040 4.700 4.740 0.000 0.000 0.250 173 N C 0.604 176.098 175.510 -0.027 0.000 1.136 173 N CA 0.118 52.998 53.050 -0.282 0.000 0.953 173 N CB 0.678 38.704 38.487 -0.768 0.000 1.251 173 N HN 0.656 nan 8.380 nan 0.000 0.502 174 S N 2.830 118.572 115.700 0.070 0.000 2.380 174 S HA -0.248 4.222 4.470 0.000 0.000 0.229 174 S C 1.742 176.372 174.600 0.051 0.000 1.043 174 S CA 1.055 59.287 58.200 0.054 0.000 1.038 174 S CB -0.717 62.499 63.200 0.028 0.000 0.872 174 S HN 0.765 nan 8.310 nan 0.000 0.456 175 H N 1.086 120.133 119.070 -0.039 0.000 2.293 175 H HA -0.108 4.448 4.556 0.000 0.000 0.300 175 H C 2.461 177.816 175.328 0.045 0.000 1.082 175 H CA 2.159 58.197 56.048 -0.016 0.000 1.308 175 H CB -0.251 29.482 29.762 -0.049 0.000 1.375 175 H HN 0.511 nan 8.280 nan 0.000 0.495 176 Q N 0.470 120.272 119.800 0.004 0.000 2.167 176 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 176 Q C 2.606 178.679 176.000 0.121 0.000 0.970 176 Q CA 1.586 57.398 55.803 0.014 0.000 0.855 176 Q CB -0.350 28.368 28.738 -0.034 0.000 0.911 176 Q HN 0.267 nan 8.270 nan 0.000 0.438 177 S N -1.234 114.534 115.700 0.113 0.000 2.382 177 S HA -0.076 4.394 4.470 0.000 0.000 0.228 177 S C 1.809 176.618 174.600 0.347 0.000 1.027 177 S CA 1.353 59.687 58.200 0.222 0.000 0.991 177 S CB -0.636 62.709 63.200 0.242 0.000 0.823 177 S HN 0.625 nan 8.310 nan 0.000 0.469 178 G N -0.883 108.054 108.800 0.228 0.000 2.403 178 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 178 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 178 G C 1.274 176.346 174.900 0.287 0.000 1.154 178 G CA 0.702 45.959 45.100 0.263 0.000 0.784 178 G HN 0.588 nan 8.290 nan 0.000 0.538 179 Y N 0.551 120.868 120.300 0.029 0.000 2.145 179 Y HA -0.102 4.448 4.550 0.000 0.000 0.286 179 Y C 2.277 178.135 175.900 -0.070 0.000 1.145 179 Y CA 1.733 59.827 58.100 -0.011 0.000 1.148 179 Y CB -0.387 38.050 38.460 -0.037 0.000 0.981 179 Y HN 0.195 nan 8.280 nan 0.000 0.507 180 F N 0.325 120.286 119.950 0.018 0.000 2.134 180 F HA -0.139 4.388 4.527 0.000 0.000 0.299 180 F C 2.264 177.949 175.800 -0.193 0.000 1.097 180 F CA 1.558 59.493 58.000 -0.110 0.000 1.264 180 F CB -0.769 38.218 39.000 -0.023 0.000 1.001 180 F HN 0.039 nan 8.300 nan 0.000 0.479 181 A N 0.559 123.403 122.820 0.041 0.000 1.933 181 A HA -0.064 4.256 4.320 0.000 0.000 0.218 181 A C 2.415 179.943 177.584 -0.094 0.000 1.175 181 A CA 1.730 53.778 52.037 0.017 0.000 0.628 181 A CB -1.545 17.712 19.000 0.428 0.000 0.814 181 A HN 0.535 nan 8.150 nan 0.000 0.444 182 A N -0.005 122.712 122.820 -0.172 0.000 1.877 182 A HA 0.014 4.334 4.320 0.000 0.000 0.216 182 A C 1.690 178.695 177.584 -0.967 0.000 1.186 182 A CA 1.605 53.296 52.037 -0.577 0.000 0.620 182 A CB -0.426 18.014 19.000 -0.934 0.000 0.822 182 A HN 0.575 nan 8.150 nan 0.000 0.443 188 L N 1.212 122.324 121.223 -0.186 0.000 2.127 188 L HA 0.455 4.795 4.340 0.000 0.000 0.203 188 L C 1.880 178.367 176.870 -0.638 0.000 1.080 188 L CA 1.966 56.606 54.840 -0.334 0.000 0.768 188 L CB -0.301 41.541 42.059 -0.362 0.000 0.924 188 L HN 0.343 nan 8.230 nan 0.000 0.444 189 A N -1.740 120.709 122.820 -0.619 0.000 2.684 189 A HA 0.341 4.661 4.320 0.000 0.000 0.288 189 A C 1.692 179.181 177.584 -0.158 0.000 1.337 189 A CA 0.172 51.940 52.037 -0.448 0.000 0.946 189 A CB -0.714 18.104 19.000 -0.302 0.000 1.093 189 A HN 0.124 nan 8.150 nan 0.000 0.543 190 V N 0.634 120.475 119.914 -0.122 0.000 2.241 190 V HA -0.342 3.778 4.120 0.000 0.000 0.256 190 V C 0.956 177.073 176.094 0.039 0.000 1.060 190 V CA 2.139 64.426 62.300 -0.021 0.000 1.065 190 V CB -0.773 31.051 31.823 0.001 0.000 0.685 190 V HN 0.749 nan 8.190 nan 0.000 0.467 191 N N 0.989 119.716 118.700 0.044 0.000 3.271 191 N HA 0.248 4.989 4.740 0.000 0.000 0.303 191 N C -0.657 174.896 175.510 0.072 0.000 1.415 191 N CA 0.079 53.167 53.050 0.063 0.000 1.159 191 N CB 0.246 38.764 38.487 0.053 0.000 1.432 191 N HN 0.584 nan 8.380 nan 0.000 0.521 192 D N 0.377 120.823 120.400 0.076 0.000 2.375 192 D HA 0.248 4.888 4.640 0.000 0.000 0.247 192 D C 0.972 177.323 176.300 0.085 0.000 1.061 192 D CA -0.476 53.581 54.000 0.094 0.000 0.834 192 D CB 1.919 42.798 40.800 0.132 0.000 1.247 192 D HN -0.009 nan 8.370 nan 0.000 0.489 193 R N 1.398 121.947 120.500 0.082 0.000 2.148 193 R HA 0.048 4.388 4.340 0.000 0.000 0.223 193 R C 0.193 176.540 176.300 0.078 0.000 1.088 193 R CA 0.830 56.975 56.100 0.076 0.000 0.985 193 R CB 0.351 30.691 30.300 0.067 0.000 0.880 193 R HN 0.585 nan 8.270 nan 0.000 0.451 194 E N -0.153 120.099 120.200 0.088 0.000 2.408 194 E HA 0.451 4.801 4.350 0.000 0.000 0.275 194 E C -0.987 175.678 176.600 0.109 0.000 0.935 194 E CA -0.820 55.633 56.400 0.088 0.000 0.775 194 E CB 2.275 32.021 29.700 0.077 0.000 1.277 194 E HN -0.051 nan 8.360 nan 0.000 0.455 195 I N -2.190 118.442 120.570 0.104 0.000 3.191 195 I HA 0.749 4.919 4.170 0.000 0.000 0.313 195 I C -1.504 174.653 176.117 0.068 0.000 1.193 195 I CA -1.041 60.331 61.300 0.119 0.000 0.968 195 I CB 1.826 39.904 38.000 0.129 0.000 1.262 195 I HN 0.332 nan 8.210 nan 0.000 0.456 196 V N 3.813 123.726 119.914 -0.002 0.000 2.841 196 V HA 0.636 4.756 4.120 0.000 0.000 0.310 196 V C -1.017 174.794 176.094 -0.473 0.000 1.090 196 V CA -0.619 61.524 62.300 -0.262 0.000 0.930 196 V CB 2.062 33.612 31.823 -0.456 0.000 1.014 196 V HN 0.727 nan 8.190 nan 0.000 0.425 197 I N 6.212 126.490 120.570 -0.486 0.000 2.331 197 I HA 0.416 4.587 4.170 0.000 0.000 0.292 197 I C -0.989 174.772 176.117 -0.593 0.000 0.998 197 I CA -0.190 60.830 61.300 -0.466 0.000 1.267 197 I CB 1.293 39.141 38.000 -0.253 0.000 1.386 197 I HN 0.467 nan 8.210 nan 0.000 0.476 198 F N 5.854 125.630 119.950 -0.290 0.000 2.420 198 F HA 0.571 5.099 4.527 0.000 0.000 0.342 198 F C 0.529 176.190 175.800 -0.231 0.000 1.113 198 F CA -0.428 57.400 58.000 -0.287 0.000 1.059 198 F CB 1.031 39.870 39.000 -0.267 0.000 1.128 198 F HN 0.308 nan 8.300 nan 0.000 0.475 199 R N 1.679 122.157 120.500 -0.036 0.000 2.888 199 R HA 0.614 4.954 4.340 0.000 0.000 0.264 199 R C -1.198 175.050 176.300 -0.087 0.000 1.045 199 R CA -1.362 54.703 56.100 -0.059 0.000 0.962 199 R CB 2.654 32.909 30.300 -0.074 0.000 1.210 199 R HN 0.457 nan 8.270 nan 0.000 0.479 200 K N 2.532 122.886 120.400 -0.075 0.000 2.690 200 K HA 0.312 4.633 4.320 0.000 0.000 0.243 200 K C -0.879 175.710 176.600 -0.018 0.000 0.982 200 K CA -0.344 55.892 56.287 -0.084 0.000 0.955 200 K CB 0.976 33.445 32.500 -0.052 0.000 1.185 200 K HN 0.595 nan 8.250 nan 0.000 0.467 201 I N -0.142 120.359 120.570 -0.114 0.000 2.577 201 I HA 0.508 4.678 4.170 0.000 0.000 0.305 201 I C -0.638 175.481 176.117 0.003 0.000 0.986 201 I CA -0.740 60.539 61.300 -0.034 0.000 1.189 201 I CB 1.392 39.310 38.000 -0.137 0.000 1.355 201 I HN 0.512 nan 8.210 nan 0.000 0.476 202 H N 3.532 122.432 119.070 -0.282 0.000 2.538 202 H HA 0.295 4.851 4.556 0.000 0.000 0.353 202 H C -0.507 174.694 175.328 -0.213 0.000 1.109 202 H CA -0.677 55.135 56.048 -0.394 0.000 1.192 202 H CB 1.657 30.764 29.762 -1.091 0.000 1.555 202 H HN 0.778 nan 8.280 nan 0.000 0.518 203 E N 1.902 122.112 120.200 0.017 0.000 2.735 203 E HA -0.327 4.023 4.350 0.000 0.000 0.261 203 E C 1.165 177.811 176.600 0.077 0.000 1.137 203 E CA 0.806 57.250 56.400 0.073 0.000 0.754 203 E CB -1.361 28.419 29.700 0.134 0.000 1.352 203 E HN 1.213 nan 8.360 nan 0.000 0.430 204 G N -0.820 108.018 108.800 0.063 0.000 2.420 204 G HA2 -0.399 3.561 3.960 0.000 0.000 0.221 204 G HA3 -0.399 3.561 3.960 0.000 0.000 0.221 204 G C 0.574 175.490 174.900 0.025 0.000 1.117 204 G CA 0.753 45.884 45.100 0.052 0.000 0.657 204 G HN 0.976 nan 8.290 nan 0.000 0.512 205 V N 0.374 120.313 119.914 0.042 0.000 3.032 205 V HA 0.535 4.655 4.120 0.000 0.000 0.307 205 V C 1.606 177.714 176.094 0.024 0.000 1.097 205 V CA 0.605 62.926 62.300 0.035 0.000 1.191 205 V CB 1.428 33.291 31.823 0.067 0.000 0.964 205 V HN 0.739 nan 8.190 nan 0.000 0.494 206 I N 2.958 123.532 120.570 0.007 0.000 3.861 206 I HA 0.346 4.516 4.170 0.000 0.000 0.329 206 I C 1.615 177.737 176.117 0.008 0.000 1.321 206 I CA 0.352 61.651 61.300 -0.003 0.000 1.126 206 I CB -0.793 37.195 38.000 -0.020 0.000 1.018 206 I HN 1.153 nan 8.210 nan 0.000 0.407 207 G N 2.310 111.133 108.800 0.038 0.000 2.040 207 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 207 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 207 G C 0.049 174.937 174.900 -0.020 0.000 0.758 207 G CA 1.285 46.404 45.100 0.031 0.000 1.069 207 G HN 0.553 nan 8.290 nan 0.000 0.367 208 S N 0.360 116.029 115.700 -0.051 0.000 2.484 208 S HA 0.175 4.645 4.470 0.000 0.000 0.330 208 S C 0.879 175.435 174.600 -0.073 0.000 0.882 208 S CA -0.106 58.060 58.200 -0.058 0.000 0.851 208 S CB -0.177 63.001 63.200 -0.037 0.000 1.146 208 S HN 0.266 nan 8.310 nan 0.000 0.466 209 N N 2.819 121.466 118.700 -0.087 0.000 2.166 209 N HA -0.124 4.616 4.740 0.000 0.000 0.186 209 N C 1.728 177.190 175.510 -0.079 0.000 1.019 209 N CA 1.695 54.691 53.050 -0.090 0.000 0.856 209 N CB -0.313 38.106 38.487 -0.113 0.000 0.993 209 N HN 0.796 nan 8.380 nan 0.000 0.426 210 Q N 1.443 121.209 119.800 -0.057 0.000 2.061 210 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 210 Q C 1.873 177.803 176.000 -0.116 0.000 0.984 210 Q CA 1.709 57.485 55.803 -0.045 0.000 0.846 210 Q CB -0.226 28.509 28.738 -0.004 0.000 0.902 210 Q HN 0.419 nan 8.270 nan 0.000 0.421 211 Q N -0.165 119.560 119.800 -0.126 0.000 2.050 211 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 211 Q C 2.126 178.004 176.000 -0.203 0.000 0.980 211 Q CA 1.603 57.312 55.803 -0.156 0.000 0.840 211 Q CB -0.246 28.442 28.738 -0.083 0.000 0.898 211 Q HN 0.554 nan 8.270 nan 0.000 0.424 212 E N 0.100 120.218 120.200 -0.136 0.000 2.058 212 E HA -0.205 4.145 4.350 0.000 0.000 0.194 212 E C 2.103 178.615 176.600 -0.147 0.000 0.997 212 E CA 1.275 57.601 56.400 -0.125 0.000 0.801 212 E CB -0.046 29.606 29.700 -0.080 0.000 0.746 212 E HN 0.135 nan 8.360 nan 0.000 0.450 213 S N -0.133 115.496 115.700 -0.118 0.000 2.368 213 S HA -0.130 4.340 4.470 0.000 0.000 0.225 213 S C 1.956 176.488 174.600 -0.113 0.000 1.030 213 S CA 1.123 59.281 58.200 -0.070 0.000 0.999 213 S CB -0.138 63.039 63.200 -0.037 0.000 0.844 213 S HN 0.244 nan 8.310 nan 0.000 0.459 214 R N 0.579 120.927 120.500 -0.253 0.000 2.091 214 R HA -0.101 4.239 4.340 0.000 0.000 0.238 214 R C 2.435 178.350 176.300 -0.641 0.000 1.136 214 R CA 1.665 57.523 56.100 -0.403 0.000 0.959 214 R CB -0.285 29.671 30.300 -0.573 0.000 0.856 214 R HN 0.536 nan 8.270 nan 0.000 0.437 215 E N 0.651 120.379 120.200 -0.787 0.000 2.110 215 E HA -0.175 4.175 4.350 0.000 0.000 0.193 215 E C 1.877 178.421 176.600 -0.094 0.000 0.988 215 E CA 0.961 57.010 56.400 -0.585 0.000 0.804 215 E CB 0.030 29.523 29.700 -0.344 0.000 0.745 215 E HN 0.315 nan 8.360 nan 0.000 0.458 216 I N 0.183 120.725 120.570 -0.048 0.000 2.315 216 I HA -0.169 4.001 4.170 0.000 0.000 0.248 216 I C 2.442 178.643 176.117 0.140 0.000 1.117 216 I CA 1.117 62.468 61.300 0.084 0.000 1.404 216 I CB -0.366 37.700 38.000 0.110 0.000 1.071 216 I HN 0.208 nan 8.210 nan 0.000 0.419 217 G N 0.287 109.117 108.800 0.050 0.000 2.421 217 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 217 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 217 G C 1.574 176.544 174.900 0.117 0.000 1.143 217 G CA 0.187 45.189 45.100 -0.163 0.000 0.784 217 G HN 0.315 nan 8.290 nan 0.000 0.541 218 F N 1.618 121.561 119.950 -0.012 0.000 2.075 218 F HA 0.015 4.542 4.527 0.000 0.000 0.297 218 F C 2.854 178.729 175.800 0.125 0.000 1.113 218 F CA 1.506 59.548 58.000 0.071 0.000 1.218 218 F CB -0.058 39.019 39.000 0.128 0.000 0.984 218 F HN -0.014 nan 8.300 nan 0.000 0.472 219 R N -0.142 120.503 120.500 0.241 0.000 2.120 219 R HA -0.186 4.154 4.340 0.000 0.000 0.234 219 R C 2.319 178.673 176.300 0.090 0.000 1.123 219 R CA 1.459 57.644 56.100 0.142 0.000 0.975 219 R CB -0.576 29.832 30.300 0.180 0.000 0.866 219 R HN 0.484 nan 8.270 nan 0.000 0.446 220 Q N 0.043 119.932 119.800 0.148 0.000 2.050 220 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 220 Q C 0.462 176.578 176.000 0.193 0.000 0.980 220 Q CA 1.173 57.086 55.803 0.184 0.000 0.840 220 Q CB -0.080 28.819 28.738 0.268 0.000 0.898 220 Q HN 0.252 nan 8.270 nan 0.000 0.424 224 E N 0.366 120.465 120.200 -0.169 0.000 2.208 224 E HA -0.084 4.266 4.350 0.000 0.000 0.193 224 E C 1.144 177.355 176.600 -0.648 0.000 0.988 224 E CA 0.992 57.163 56.400 -0.381 0.000 0.828 224 E CB 0.192 29.634 29.700 -0.430 0.000 0.763 224 E HN 0.386 nan 8.360 nan 0.000 0.478 225 H N -1.404 117.472 119.070 -0.323 0.000 2.695 225 H HA 0.170 4.726 4.556 0.000 0.000 0.267 225 H C 0.307 175.384 175.328 -0.418 0.000 0.973 225 H CA 0.604 56.438 56.048 -0.356 0.000 1.223 225 H CB 0.713 30.205 29.762 -0.451 0.000 1.442 225 H HN 0.137 nan 8.280 nan 0.000 0.478 226 H N 1.029 120.080 119.070 -0.031 0.000 2.511 226 H HA 0.150 4.706 4.556 0.000 0.000 0.228 226 H C -1.784 173.531 175.328 -0.022 0.000 1.424 226 H CA -1.339 54.700 56.048 -0.014 0.000 1.321 226 H CB 0.889 30.656 29.762 0.009 0.000 1.720 226 H HN 0.182 nan 8.280 nan 0.000 0.512 227 P HA -0.135 nan 4.420 nan 0.000 0.223 227 P C 1.219 178.538 177.300 0.031 0.000 1.144 227 P CA 1.056 64.163 63.100 0.012 0.000 0.783 227 P CB 0.426 32.110 31.700 -0.027 0.000 0.771 228 A N -0.852 121.992 122.820 0.039 0.000 2.123 228 A HA 0.016 4.336 4.320 0.000 0.000 0.214 228 A C 1.298 178.921 177.584 0.065 0.000 1.152 228 A CA 0.101 52.164 52.037 0.043 0.000 0.728 228 A CB -1.111 17.909 19.000 0.033 0.000 0.814 228 A HN 0.352 nan 8.150 nan 0.000 0.464 229 C N 1.524 120.880 119.300 0.094 0.000 2.629 229 C HA 0.267 4.727 4.460 0.000 0.000 0.410 229 C C 0.657 175.691 174.990 0.074 0.000 1.339 229 C CA -0.721 58.351 59.018 0.089 0.000 1.810 229 C CB -1.672 26.125 27.740 0.095 0.000 2.549 229 C HN 0.630 nan 8.230 nan 0.000 0.589 230 N N 4.356 123.096 118.700 0.067 0.000 2.497 230 N HA 0.327 5.067 4.740 0.000 0.000 0.271 230 N C -0.748 174.802 175.510 0.066 0.000 1.142 230 N CA -0.395 52.691 53.050 0.060 0.000 0.965 230 N CB 0.474 38.992 38.487 0.053 0.000 1.077 230 N HN 0.684 nan 8.380 nan 0.000 0.462 231 I N 5.240 125.852 120.570 0.069 0.000 2.337 231 I HA 0.192 4.362 4.170 0.000 0.000 0.285 231 I C 0.032 176.165 176.117 0.027 0.000 1.041 231 I CA -0.512 60.837 61.300 0.082 0.000 1.199 231 I CB 0.827 38.912 38.000 0.141 0.000 1.370 231 I HN 0.392 nan 8.210 nan 0.000 0.470 232 L N 6.148 127.360 121.223 -0.018 0.000 2.456 232 L HA 0.444 4.784 4.340 0.000 0.000 0.257 232 L C 0.050 176.830 176.870 -0.150 0.000 1.162 232 L CA -0.431 54.363 54.840 -0.076 0.000 0.808 232 L CB 0.682 42.681 42.059 -0.100 0.000 1.136 232 L HN 0.544 nan 8.230 nan 0.000 0.466 233 E N 1.401 121.501 120.200 -0.168 0.000 2.314 233 E HA 0.539 4.889 4.350 0.000 0.000 0.272 233 E C -1.582 174.838 176.600 -0.300 0.000 0.884 233 E CA -0.754 55.502 56.400 -0.240 0.000 0.753 233 E CB 3.018 32.645 29.700 -0.121 0.000 1.213 233 E HN 0.186 nan 8.360 nan 0.000 0.432 234 L N 2.900 123.863 121.223 -0.433 0.000 2.404 234 L HA 0.443 4.784 4.340 0.000 0.000 0.272 234 L C -1.673 175.059 176.870 -0.229 0.000 0.980 234 L CA -0.408 54.200 54.840 -0.386 0.000 0.836 234 L CB 1.347 42.974 42.059 -0.720 0.000 1.238 234 L HN 0.406 nan 8.230 nan 0.000 0.408 235 N N 6.237 124.846 118.700 -0.153 0.000 2.437 235 N HA 0.466 5.206 4.740 0.000 0.000 0.259 235 N C -0.877 174.502 175.510 -0.218 0.000 0.983 235 N CA -0.314 52.619 53.050 -0.196 0.000 0.937 235 N CB 1.970 40.325 38.487 -0.220 0.000 1.122 235 N HN 0.565 nan 8.380 nan 0.000 0.499 236 L N 2.025 123.113 121.223 -0.225 0.000 2.399 236 L HA 0.383 4.723 4.340 0.000 0.000 0.265 236 L C -0.152 176.530 176.870 -0.314 0.000 1.089 236 L CA -0.682 54.070 54.840 -0.146 0.000 0.802 236 L CB 0.548 42.536 42.059 -0.119 0.000 1.180 236 L HN 0.411 nan 8.230 nan 0.000 0.454 237 H N -0.138 118.871 119.070 -0.101 0.000 2.529 237 H HA 0.399 4.955 4.556 0.000 0.000 0.348 237 H C 0.325 175.533 175.328 -0.200 0.000 1.079 237 H CA -0.238 55.731 56.048 -0.132 0.000 1.198 237 H CB 1.985 31.687 29.762 -0.100 0.000 1.521 237 H HN 0.667 nan 8.280 nan 0.000 0.514 238 A N 2.120 124.772 122.820 -0.281 0.000 1.898 238 A HA -0.052 4.268 4.320 0.000 0.000 0.214 238 A C 0.498 177.915 177.584 -0.280 0.000 1.183 238 A CA 0.692 52.451 52.037 -0.462 0.000 0.622 238 A CB 0.008 18.201 19.000 -1.344 0.000 0.824 238 A HN 0.751 nan 8.150 nan 0.000 0.444 239 D N 1.475 121.745 120.400 -0.217 0.000 2.608 239 D HA 0.368 5.008 4.640 0.000 0.000 0.224 239 D C 0.081 176.350 176.300 -0.051 0.000 1.123 239 D CA -0.013 53.928 54.000 -0.097 0.000 1.030 239 D CB 0.160 40.928 40.800 -0.053 0.000 1.093 239 D HN 0.259 nan 8.370 nan 0.000 0.497 240 L N 0.669 121.860 121.223 -0.053 0.000 2.671 240 L HA 0.239 4.579 4.340 0.000 0.000 0.188 240 L C 1.278 178.124 176.870 -0.040 0.000 1.165 240 L CA -0.275 54.541 54.840 -0.039 0.000 0.926 240 L CB -0.200 41.839 42.059 -0.032 0.000 1.664 240 L HN 0.154 nan 8.230 nan 0.000 0.512 241 N N -2.329 116.350 118.700 -0.036 0.000 2.801 241 N HA -0.064 4.676 4.740 0.000 0.000 0.150 241 N C -1.131 174.357 175.510 -0.036 0.000 1.384 241 N CA 0.283 53.315 53.050 -0.030 0.000 2.168 241 N CB -0.527 37.943 38.487 -0.029 0.000 1.187 241 N HN 0.523 nan 8.380 nan 0.000 0.846 242 I N -1.168 119.374 120.570 -0.045 0.000 2.382 242 I HA 0.610 4.780 4.170 0.000 0.000 0.286 242 I C -0.204 175.903 176.117 -0.017 0.000 1.002 242 I CA -0.766 60.508 61.300 -0.042 0.000 1.135 242 I CB 1.580 39.531 38.000 -0.082 0.000 1.288 242 I HN -0.187 nan 8.210 nan 0.000 0.448 243 E N 4.219 124.415 120.200 -0.008 0.000 2.301 243 E HA 0.117 4.468 4.350 0.000 0.000 0.275 243 E C 0.138 176.733 176.600 -0.008 0.000 1.030 243 E CA -0.341 56.058 56.400 -0.002 0.000 0.852 243 E CB 1.468 31.174 29.700 0.010 0.000 1.060 243 E HN 0.591 nan 8.360 nan 0.000 0.401 244 D N 1.179 121.567 120.400 -0.019 0.000 2.133 244 D HA -0.205 4.435 4.640 0.000 0.000 0.192 244 D C 1.763 178.007 176.300 -0.093 0.000 1.001 244 D CA 2.231 56.196 54.000 -0.057 0.000 0.844 244 D CB -0.188 40.574 40.800 -0.063 0.000 0.944 244 D HN 0.478 nan 8.370 nan 0.000 0.447 245 S N -0.211 115.472 115.700 -0.028 0.000 2.399 245 S HA -0.148 4.322 4.470 0.000 0.000 0.231 245 S C 1.332 175.935 174.600 0.005 0.000 1.022 245 S CA 0.341 58.546 58.200 0.008 0.000 0.983 245 S CB 0.058 63.368 63.200 0.184 0.000 0.803 245 S HN 0.141 nan 8.310 nan 0.000 0.480 249 D N 1.345 121.802 120.400 0.096 0.000 2.104 249 D HA -0.179 4.461 4.640 0.000 0.000 0.194 249 D C 1.283 177.679 176.300 0.160 0.000 0.994 249 D CA 1.929 56.067 54.000 0.229 0.000 0.830 249 D CB 0.221 41.130 40.800 0.181 0.000 0.959 249 D HN 0.379 nan 8.370 nan 0.000 0.452 250 D N -0.110 120.348 120.400 0.097 0.000 2.097 250 D HA -0.145 4.495 4.640 0.000 0.000 0.195 250 D C 1.959 178.298 176.300 0.065 0.000 0.989 250 D CA 0.438 54.477 54.000 0.066 0.000 0.827 250 D CB -0.489 40.342 40.800 0.052 0.000 0.966 250 D HN 0.188 nan 8.370 nan 0.000 0.456 251 F N 0.830 120.747 119.950 -0.054 0.000 2.069 251 F HA -0.188 4.339 4.527 0.000 0.000 0.298 251 F C 2.139 177.917 175.800 -0.037 0.000 1.113 251 F CA 1.423 59.377 58.000 -0.076 0.000 1.214 251 F CB -0.661 38.170 39.000 -0.283 0.000 0.978 251 F HN -0.142 nan 8.300 nan 0.000 0.474 252 F N 0.158 120.120 119.950 0.020 0.000 2.365 252 F HA -0.084 4.443 4.527 0.000 0.000 0.300 252 F C 2.613 178.349 175.800 -0.106 0.000 1.090 252 F CA 0.969 58.922 58.000 -0.079 0.000 1.408 252 F CB -0.371 38.681 39.000 0.088 0.000 1.060 252 F HN -0.051 nan 8.300 nan 0.000 0.534 253 R N 0.610 121.156 120.500 0.077 0.000 2.055 253 R HA -0.153 4.187 4.340 0.000 0.000 0.226 253 R C 2.078 178.314 176.300 -0.107 0.000 1.135 253 R CA 1.542 57.647 56.100 0.009 0.000 0.959 253 R CB -0.235 30.075 30.300 0.017 0.000 0.854 253 R HN 0.032 nan 8.270 nan 0.000 0.431 254 E N -0.067 119.999 120.200 -0.224 0.000 2.347 254 E HA -0.092 4.258 4.350 0.000 0.000 0.196 254 E C -0.310 175.861 176.600 -0.714 0.000 1.008 254 E CA 0.941 57.083 56.400 -0.430 0.000 0.852 254 E CB 0.248 29.663 29.700 -0.474 0.000 0.783 254 E HN 0.423 nan 8.360 nan 0.000 0.505 255 H N -0.505 118.364 119.070 -0.336 0.000 2.439 255 H HA 0.177 4.733 4.556 0.000 0.000 0.230 255 H C -1.937 173.293 175.328 -0.163 0.000 1.420 255 H CA -1.380 54.454 56.048 -0.356 0.000 1.305 255 H CB 1.066 30.352 29.762 -0.795 0.000 1.667 255 H HN 0.174 nan 8.280 nan 0.000 0.515 256 P HA -0.116 nan 4.420 nan 0.000 0.222 256 P C 0.548 177.912 177.300 0.107 0.000 1.147 256 P CA 1.009 64.153 63.100 0.072 0.000 0.790 256 P CB 0.670 32.385 31.700 0.024 0.000 0.780 257 D N -0.321 120.140 120.400 0.102 0.000 2.249 257 D HA -0.032 4.608 4.640 0.000 0.000 0.205 257 D C 0.739 177.140 176.300 0.168 0.000 0.962 257 D CA 0.169 54.236 54.000 0.111 0.000 0.860 257 D CB -0.607 40.243 40.800 0.084 0.000 0.955 257 D HN -0.033 nan 8.370 nan 0.000 0.505 258 V N 1.323 121.376 119.914 0.232 0.000 2.584 258 V HA -0.103 4.017 4.120 0.000 0.000 0.303 258 V C 0.692 177.079 176.094 0.488 0.000 1.035 258 V CA 0.874 63.381 62.300 0.344 0.000 1.172 258 V CB 0.552 32.637 31.823 0.436 0.000 0.896 258 V HN 0.090 nan 8.190 nan 0.000 0.486 259 K N 4.193 124.702 120.400 0.182 0.000 2.425 259 K HA 0.299 4.619 4.320 0.000 0.000 0.201 259 K C -0.253 175.686 176.600 -1.102 0.000 1.128 259 K CA 0.019 56.184 56.287 -0.202 0.000 1.000 259 K CB 0.617 32.920 32.500 -0.327 0.000 0.961 259 K HN 0.855 nan 8.250 nan 0.000 0.555 260 H N -0.816 117.948 119.070 -0.510 0.000 2.717 260 H HA 0.577 5.133 4.556 0.000 0.000 0.366 260 H C -0.283 174.828 175.328 -0.362 0.000 1.132 260 H CA -0.856 54.818 56.048 -0.622 0.000 1.180 260 H CB 2.341 31.946 29.762 -0.261 0.000 1.678 260 H HN 0.172 nan 8.280 nan 0.000 0.537 261 G N 0.901 109.634 108.800 -0.112 0.000 2.727 261 G HA2 0.627 4.587 3.960 0.000 0.000 0.289 261 G HA3 0.627 4.587 3.960 0.000 0.000 0.289 261 G C -1.682 173.315 174.900 0.161 0.000 1.418 261 G CA -0.676 44.565 45.100 0.235 0.000 0.818 261 G HN 0.652 nan 8.290 nan 0.000 0.486 262 I N -0.780 119.831 120.570 0.069 0.000 2.908 262 I HA 0.688 4.858 4.170 0.000 0.000 0.300 262 I C -1.308 174.640 176.117 -0.282 0.000 1.385 262 I CA -0.492 60.720 61.300 -0.147 0.000 1.004 262 I CB 2.488 40.251 38.000 -0.394 0.000 1.309 262 I HN 0.737 nan 8.210 nan 0.000 0.449 263 T N 4.150 118.494 114.554 -0.350 0.000 2.906 263 T HA 0.568 4.918 4.350 0.000 0.000 0.295 263 T C -0.496 173.875 174.700 -0.548 0.000 1.061 263 T CA -0.195 61.679 62.100 -0.377 0.000 1.000 263 T CB 1.074 69.878 68.868 -0.106 0.000 1.103 263 T HN 0.412 nan 8.240 nan 0.000 0.486 264 F N 2.147 122.031 119.950 -0.109 0.000 2.678 264 F HA 0.308 4.835 4.527 0.000 0.000 0.305 264 F C 1.147 176.725 175.800 -0.371 0.000 1.090 264 F CA -0.854 56.954 58.000 -0.321 0.000 1.272 264 F CB -0.152 38.655 39.000 -0.323 0.000 1.060 264 F HN 0.548 nan 8.300 nan 0.000 0.576 265 N N -0.768 117.879 118.700 -0.088 0.000 2.476 265 N HA 0.204 4.944 4.740 0.000 0.000 0.287 265 N C 0.669 176.129 175.510 -0.083 0.000 1.262 265 N CA -0.013 52.976 53.050 -0.101 0.000 0.980 265 N CB 0.214 38.666 38.487 -0.058 0.000 1.163 265 N HN -0.097 nan 8.380 nan 0.000 0.592 266 S N -2.615 113.037 115.700 -0.080 0.000 2.572 266 S HA 0.188 4.658 4.470 0.000 0.000 0.228 266 S C -0.046 174.570 174.600 0.027 0.000 0.963 266 S CA -0.468 57.725 58.200 -0.012 0.000 0.939 266 S CB -0.316 62.847 63.200 -0.062 0.000 0.804 266 S HN 0.453 nan 8.310 nan 0.000 0.480 267 K N 1.499 121.847 120.400 -0.087 0.000 2.965 267 K HA 0.302 4.622 4.320 0.000 0.000 0.216 267 K C 0.921 177.230 176.600 -0.484 0.000 1.164 267 K CA -0.166 55.910 56.287 -0.352 0.000 1.153 267 K CB 0.498 32.766 32.500 -0.387 0.000 1.045 267 K HN 0.250 nan 8.250 nan 0.000 0.460 268 V N 1.302 121.094 119.914 -0.203 0.000 2.720 268 V HA -0.277 3.843 4.120 0.000 0.000 0.256 268 V C 1.893 177.890 176.094 -0.162 0.000 1.082 268 V CA 1.607 63.810 62.300 -0.161 0.000 1.101 268 V CB -0.588 31.213 31.823 -0.035 0.000 0.693 268 V HN 0.527 nan 8.190 nan 0.000 0.479 269 Y N -0.705 119.584 120.300 -0.020 0.000 2.384 269 Y HA -0.128 4.422 4.550 0.000 0.000 0.289 269 Y C 1.968 177.857 175.900 -0.018 0.000 1.152 269 Y CA 1.523 59.615 58.100 -0.014 0.000 1.258 269 Y CB -1.098 37.362 38.460 0.001 0.000 0.979 269 Y HN 0.290 nan 8.280 nan 0.000 0.549 270 I N 0.396 120.694 120.570 -0.453 0.000 2.226 270 I HA -0.274 3.896 4.170 0.000 0.000 0.245 270 I C 2.133 178.180 176.117 -0.117 0.000 1.100 270 I CA 1.140 62.299 61.300 -0.235 0.000 1.374 270 I CB -0.318 37.464 38.000 -0.363 0.000 1.057 270 I HN 0.254 nan 8.210 nan 0.000 0.413 271 I N 0.482 120.919 120.570 -0.222 0.000 2.406 271 I HA -0.075 4.095 4.170 0.000 0.000 0.249 271 I C 2.686 178.783 176.117 -0.032 0.000 1.122 271 I CA 1.415 62.567 61.300 -0.247 0.000 1.431 271 I CB -1.942 35.704 38.000 -0.591 0.000 1.087 271 I HN 0.208 nan 8.210 nan 0.000 0.424 272 G N 0.973 109.765 108.800 -0.013 0.000 2.421 272 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 272 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 272 G C 1.540 176.479 174.900 0.065 0.000 1.171 272 G CA 0.373 45.500 45.100 0.046 0.000 0.775 272 G HN 0.433 nan 8.290 nan 0.000 0.543 273 E N -0.742 119.517 120.200 0.098 0.000 2.204 273 E HA -0.093 4.257 4.350 0.000 0.000 0.194 273 E C 1.990 178.632 176.600 0.071 0.000 0.989 273 E CA 0.566 57.017 56.400 0.087 0.000 0.824 273 E CB -0.188 29.592 29.700 0.132 0.000 0.756 273 E HN 0.609 nan 8.360 nan 0.000 0.477 274 Y N 1.446 121.737 120.300 -0.015 0.000 2.145 274 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 274 Y C 1.846 177.725 175.900 -0.035 0.000 1.145 274 Y CA 1.368 59.456 58.100 -0.020 0.000 1.148 274 Y CB -0.179 38.265 38.460 -0.028 0.000 0.981 274 Y HN -0.072 nan 8.280 nan 0.000 0.507 275 L N 0.050 121.227 121.223 -0.077 0.000 2.131 275 L HA -0.202 4.139 4.340 0.000 0.000 0.210 275 L C 2.503 179.264 176.870 -0.181 0.000 1.092 275 L CA 1.567 56.297 54.840 -0.182 0.000 0.759 275 L CB -0.547 41.498 42.059 -0.023 0.000 0.903 275 L HN 0.269 nan 8.230 nan 0.000 0.435 276 Q N 0.080 119.816 119.800 -0.107 0.000 2.049 276 Q HA -0.220 4.120 4.340 0.000 0.000 0.198 276 Q C 2.207 178.139 176.000 -0.114 0.000 0.971 276 Q CA 1.549 57.301 55.803 -0.084 0.000 0.833 276 Q CB -0.119 28.596 28.738 -0.039 0.000 0.896 276 Q HN 0.333 nan 8.270 nan 0.000 0.434 277 Q N -0.706 119.013 119.800 -0.135 0.000 2.369 277 Q HA -0.054 4.286 4.340 0.000 0.000 0.206 277 Q C 0.758 176.643 176.000 -0.192 0.000 0.963 277 Q CA 0.665 56.388 55.803 -0.133 0.000 0.894 277 Q CB 0.332 29.009 28.738 -0.101 0.000 0.965 277 Q HN 0.211 nan 8.270 nan 0.000 0.475 278 R N -0.104 120.217 120.500 -0.298 0.000 2.468 278 R HA 0.175 4.515 4.340 0.000 0.000 0.280 278 R C -0.086 176.083 176.300 -0.219 0.000 0.963 278 R CA -0.153 55.761 56.100 -0.309 0.000 1.083 278 R CB 0.295 30.273 30.300 -0.537 0.000 1.200 278 R HN 0.197 nan 8.270 nan 0.000 0.541 279 R N 1.211 121.609 120.500 -0.171 0.000 3.484 279 R HA -0.204 4.136 4.340 0.000 0.000 0.260 279 R C -0.089 176.135 176.300 -0.127 0.000 1.053 279 R CA 0.821 56.848 56.100 -0.122 0.000 0.703 279 R CB -1.306 28.939 30.300 -0.091 0.000 1.089 279 R HN -0.046 nan 8.270 nan 0.000 0.459 280 K N 1.187 121.485 120.400 -0.169 0.000 2.276 280 K HA 0.153 4.473 4.320 0.000 0.000 0.285 280 K C 0.683 177.221 176.600 -0.103 0.000 1.062 280 K CA 0.159 56.346 56.287 -0.167 0.000 0.918 280 K CB 1.091 33.426 32.500 -0.276 0.000 1.055 280 K HN 0.121 nan 8.250 nan 0.000 0.477 281 S N 1.417 117.076 115.700 -0.070 0.000 2.701 281 S HA 0.087 4.557 4.470 0.000 0.000 0.242 281 S C 0.140 174.727 174.600 -0.022 0.000 1.025 281 S CA -0.367 57.810 58.200 -0.038 0.000 1.016 281 S CB 0.072 63.248 63.200 -0.040 0.000 0.977 281 S HN 0.649 nan 8.310 nan 0.000 0.546 282 D N 0.807 121.197 120.400 -0.017 0.000 2.722 282 D HA 0.431 5.071 4.640 0.000 0.000 0.239 282 D C -0.961 175.374 176.300 0.059 0.000 1.249 282 D CA -0.292 53.704 54.000 -0.006 0.000 0.830 282 D CB -0.077 40.715 40.800 -0.012 0.000 1.025 282 D HN 0.378 nan 8.370 nan 0.000 0.486 283 F N 0.370 120.245 119.950 -0.124 0.000 2.622 283 F HA 0.345 4.872 4.527 0.000 0.000 0.318 283 F C -1.323 174.450 175.800 -0.046 0.000 1.135 283 F CA -0.747 57.197 58.000 -0.095 0.000 1.015 283 F CB 1.322 40.298 39.000 -0.039 0.000 1.275 283 F HN -0.086 nan 8.300 nan 0.000 0.457 284 S N 6.190 121.692 115.700 -0.331 0.000 2.521 284 S HA 0.862 5.332 4.470 0.000 0.000 0.295 284 S C -1.783 172.767 174.600 -0.083 0.000 1.098 284 S CA -0.838 57.303 58.200 -0.097 0.000 0.999 284 S CB 1.985 65.150 63.200 -0.058 0.000 1.034 284 S HN 0.494 nan 8.310 nan 0.000 0.483 285 L N 2.262 123.514 121.223 0.047 0.000 2.358 285 L HA 0.638 4.978 4.340 0.000 0.000 0.268 285 L C -0.042 176.840 176.870 0.021 0.000 1.032 285 L CA -0.971 53.920 54.840 0.086 0.000 0.805 285 L CB 1.004 43.128 42.059 0.108 0.000 1.253 285 L HN 0.804 nan 8.230 nan 0.000 0.452 286 I N 0.321 120.912 120.570 0.035 0.000 2.466 286 I HA 0.613 4.783 4.170 0.000 0.000 0.289 286 I C 0.164 176.280 176.117 -0.002 0.000 1.026 286 I CA -0.251 61.068 61.300 0.031 0.000 1.078 286 I CB 2.106 40.132 38.000 0.044 0.000 1.249 286 I HN 0.682 nan 8.210 nan 0.000 0.429 287 G N 4.706 113.503 108.800 -0.004 0.000 3.015 287 G HA2 0.641 4.601 3.960 0.000 0.000 0.281 287 G HA3 0.641 4.601 3.960 0.000 0.000 0.281 287 G C -2.059 172.843 174.900 0.002 0.000 1.386 287 G CA -0.397 44.725 45.100 0.036 0.000 0.959 287 G HN 0.381 nan 8.290 nan 0.000 0.522 288 Y N 0.249 120.539 120.300 -0.017 0.000 2.485 288 Y HA 0.444 4.994 4.550 0.000 0.000 0.345 288 Y C -0.130 175.774 175.900 0.006 0.000 0.998 288 Y CA -0.140 57.960 58.100 -0.001 0.000 1.059 288 Y CB 2.001 40.453 38.460 -0.014 0.000 1.234 288 Y HN 0.579 nan 8.280 nan 0.000 0.461 289 D N 0.973 121.465 120.400 0.154 0.000 10.820 289 D HA -0.162 4.478 4.640 0.000 0.000 0.345 289 D C -1.116 175.239 176.300 0.092 0.000 3.128 289 D CA 0.219 54.307 54.000 0.148 0.000 2.682 289 D CB 0.143 41.078 40.800 0.226 0.000 1.197 289 D HN 0.357 nan 8.370 nan 0.000 0.939 290 L N 1.753 123.018 121.223 0.070 0.000 2.955 290 L HA 0.193 4.533 4.340 0.000 0.000 0.238 290 L C 0.475 177.367 176.870 0.038 0.000 1.359 290 L CA 0.013 54.870 54.840 0.028 0.000 1.214 290 L CB -0.902 41.159 42.059 0.003 0.000 1.600 290 L HN 0.267 nan 8.230 nan 0.000 0.442 291 L N -0.226 121.039 121.223 0.069 0.000 2.483 291 L HA -0.025 4.315 4.340 0.000 0.000 0.275 291 L C 1.965 178.842 176.870 0.012 0.000 1.220 291 L CA 0.685 55.555 54.840 0.051 0.000 0.833 291 L CB 0.141 42.263 42.059 0.105 0.000 1.102 291 L HN 0.379 nan 8.230 nan 0.000 0.490 292 E N 1.444 121.631 120.200 -0.023 0.000 2.118 292 E HA -0.203 4.147 4.350 0.000 0.000 0.195 292 E C 1.831 178.397 176.600 -0.057 0.000 0.992 292 E CA 1.239 57.615 56.400 -0.039 0.000 0.804 292 E CB 0.187 29.859 29.700 -0.048 0.000 0.741 292 E HN 0.446 nan 8.360 nan 0.000 0.458 293 R N 0.154 120.583 120.500 -0.118 0.000 2.148 293 R HA -0.049 4.291 4.340 0.000 0.000 0.223 293 R C 1.913 178.220 176.300 0.011 0.000 1.088 293 R CA 0.850 56.864 56.100 -0.143 0.000 0.985 293 R CB -0.194 29.815 30.300 -0.485 0.000 0.880 293 R HN 0.159 nan 8.270 nan 0.000 0.451 294 N N 0.443 119.187 118.700 0.073 0.000 2.106 294 N HA -0.098 4.642 4.740 0.000 0.000 0.188 294 N C 1.877 177.414 175.510 0.045 0.000 1.029 294 N CA 0.906 54.023 53.050 0.113 0.000 0.848 294 N CB -0.308 38.253 38.487 0.123 0.000 1.007 294 N HN -0.049 nan 8.380 nan 0.000 0.423 295 V N 0.881 120.805 119.914 0.017 0.000 2.407 295 V HA -0.198 3.922 4.120 0.000 0.000 0.248 295 V C 2.116 178.205 176.094 -0.008 0.000 1.055 295 V CA 1.734 64.031 62.300 -0.005 0.000 1.049 295 V CB -0.948 30.864 31.823 -0.018 0.000 0.662 295 V HN 0.348 nan 8.190 nan 0.000 0.455 296 T N -1.016 113.533 114.554 -0.009 0.000 2.720 296 T HA -0.235 4.115 4.350 0.000 0.000 0.268 296 T C 1.931 176.629 174.700 -0.003 0.000 1.037 296 T CA 2.001 64.094 62.100 -0.012 0.000 1.144 296 T CB -0.498 68.359 68.868 -0.019 0.000 0.864 296 T HN 0.554 nan 8.240 nan 0.000 0.444 297 C N 0.879 120.187 119.300 0.014 0.000 2.435 297 C HA 0.086 4.546 4.460 0.000 0.000 0.279 297 C C 2.594 177.584 174.990 -0.000 0.000 1.321 297 C CA 0.021 59.049 59.018 0.018 0.000 1.752 297 C CB -1.344 26.425 27.740 0.048 0.000 1.959 297 C HN 0.482 nan 8.230 nan 0.000 0.500 298 L N 1.380 122.601 121.223 -0.004 0.000 2.056 298 L HA -0.071 4.269 4.340 0.000 0.000 0.207 298 L C 2.336 179.190 176.870 -0.027 0.000 1.078 298 L CA 1.923 56.750 54.840 -0.021 0.000 0.749 298 L CB -0.592 41.456 42.059 -0.017 0.000 0.901 298 L HN 0.204 nan 8.230 nan 0.000 0.433 299 K N -0.636 119.752 120.400 -0.020 0.000 2.217 299 K HA -0.056 4.264 4.320 0.000 0.000 0.202 299 K C 1.737 178.325 176.600 -0.021 0.000 1.051 299 K CA 1.149 57.424 56.287 -0.019 0.000 0.952 299 K CB 0.037 32.526 32.500 -0.017 0.000 0.736 299 K HN 0.463 nan 8.250 nan 0.000 0.453 300 E N -0.802 119.387 120.200 -0.020 0.000 2.385 300 E HA 0.007 4.357 4.350 0.000 0.000 0.194 300 E C 1.024 177.608 176.600 -0.026 0.000 1.013 300 E CA 0.683 57.070 56.400 -0.020 0.000 0.866 300 E CB 0.662 30.352 29.700 -0.017 0.000 0.832 300 E HN 0.477 nan 8.360 nan 0.000 0.500 301 G N 1.540 110.321 108.800 -0.032 0.000 2.195 301 G HA2 -0.323 3.637 3.960 0.000 0.000 0.224 301 G HA3 -0.323 3.637 3.960 0.000 0.000 0.224 301 G C 1.308 176.187 174.900 -0.035 0.000 0.990 301 G CA 0.680 45.754 45.100 -0.043 0.000 0.639 301 G HN 0.363 nan 8.290 nan 0.000 0.514 302 T N -1.611 112.935 114.554 -0.014 0.000 2.904 302 T HA 0.357 4.707 4.350 0.000 0.000 0.267 302 T C 1.038 175.748 174.700 0.016 0.000 1.059 302 T CA 1.265 63.374 62.100 0.015 0.000 1.137 302 T CB 0.321 69.205 68.868 0.026 0.000 0.879 302 T HN 0.753 nan 8.240 nan 0.000 0.467 303 V N 1.717 121.623 119.914 -0.013 0.000 2.435 303 V HA 0.400 4.520 4.120 0.000 0.000 0.290 303 V C 0.745 176.773 176.094 -0.109 0.000 1.030 303 V CA -0.503 61.777 62.300 -0.032 0.000 0.881 303 V CB 1.853 33.671 31.823 -0.008 0.000 0.983 303 V HN 0.332 nan 8.190 nan 0.000 0.445 304 S N 3.387 118.966 115.700 -0.201 0.000 2.441 304 S HA 0.333 4.803 4.470 0.000 0.000 0.224 304 S C -0.088 174.139 174.600 -0.621 0.000 1.043 304 S CA 0.720 58.633 58.200 -0.479 0.000 0.948 304 S CB 0.114 62.905 63.200 -0.682 0.000 0.810 304 S HN 0.528 nan 8.310 nan 0.000 0.504 305 F N 0.322 120.235 119.950 -0.061 0.000 2.588 305 F HA 0.624 5.151 4.527 0.000 0.000 0.310 305 F C -0.709 175.032 175.800 -0.099 0.000 1.082 305 F CA -1.182 56.769 58.000 -0.082 0.000 0.929 305 F CB 1.245 40.183 39.000 -0.104 0.000 1.254 305 F HN -0.156 nan 8.300 nan 0.000 0.455 306 L N 3.464 124.745 121.223 0.095 0.000 2.386 306 L HA 0.604 4.944 4.340 0.000 0.000 0.271 306 L C -0.998 175.802 176.870 -0.117 0.000 0.993 306 L CA -0.654 54.165 54.840 -0.035 0.000 0.819 306 L CB 2.473 44.509 42.059 -0.038 0.000 1.294 306 L HN 0.495 nan 8.230 nan 0.000 0.414 307 I N 2.483 122.895 120.570 -0.264 0.000 2.339 307 I HA 0.554 4.724 4.170 0.000 0.000 0.290 307 I C 0.216 176.224 176.117 -0.181 0.000 0.994 307 I CA -0.218 60.896 61.300 -0.311 0.000 1.191 307 I CB 1.831 39.432 38.000 -0.665 0.000 1.343 307 I HN 0.639 nan 8.210 nan 0.000 0.458 308 A N 5.358 128.105 122.820 -0.122 0.000 2.299 308 A HA 0.632 4.952 4.320 0.000 0.000 0.332 308 A C 0.086 177.715 177.584 0.075 0.000 1.131 308 A CA -0.460 51.565 52.037 -0.019 0.000 0.844 308 A CB 1.150 20.070 19.000 -0.133 0.000 1.251 308 A HN 0.811 nan 8.150 nan 0.000 0.486 309 Q N -0.259 119.634 119.800 0.155 0.000 2.064 309 Q HA 0.297 4.637 4.340 0.000 0.000 0.213 309 Q C -0.777 175.327 176.000 0.173 0.000 0.779 309 Q CA -0.214 55.688 55.803 0.165 0.000 1.032 309 Q CB 0.140 28.987 28.738 0.182 0.000 1.203 309 Q HN 0.754 nan 8.270 nan 0.000 0.457 310 Q N 1.314 121.226 119.800 0.186 0.000 2.453 310 Q HA -0.139 4.201 4.340 0.000 0.000 0.350 310 Q C -1.844 174.214 176.000 0.097 0.000 1.447 310 Q CA 0.333 56.220 55.803 0.140 0.000 0.968 310 Q CB -0.594 28.209 28.738 0.109 0.000 1.175 310 Q HN 0.427 nan 8.270 nan 0.000 0.354 311 P HA -0.190 nan 4.420 nan 0.000 0.217 311 P C 0.577 177.856 177.300 -0.035 0.000 1.150 311 P CA 1.363 64.440 63.100 -0.037 0.000 0.832 311 P CB 0.310 31.762 31.700 -0.412 0.000 0.787 312 E N 0.334 120.518 120.200 -0.027 0.000 2.049 312 E HA -0.178 4.172 4.350 0.000 0.000 0.198 312 E C 2.074 178.697 176.600 0.038 0.000 1.007 312 E CA 0.913 57.314 56.400 0.001 0.000 0.809 312 E CB -1.417 28.277 29.700 -0.010 0.000 0.749 312 E HN 0.129 nan 8.360 nan 0.000 0.450 313 L N 0.918 122.152 121.223 0.020 0.000 2.131 313 L HA -0.179 4.161 4.340 0.000 0.000 0.210 313 L C 1.946 178.818 176.870 0.004 0.000 1.092 313 L CA 1.756 56.613 54.840 0.029 0.000 0.759 313 L CB -0.345 41.719 42.059 0.010 0.000 0.903 313 L HN 0.127 nan 8.230 nan 0.000 0.435 314 Q N -1.003 118.795 119.800 -0.003 0.000 2.124 314 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 314 Q C 2.067 177.982 176.000 -0.140 0.000 0.977 314 Q CA 1.345 57.103 55.803 -0.074 0.000 0.850 314 Q CB -0.452 28.326 28.738 0.066 0.000 0.901 314 Q HN 0.679 nan 8.270 nan 0.000 0.429 315 G N 0.185 108.980 108.800 -0.008 0.000 2.394 315 G HA2 -0.250 3.710 3.960 0.000 0.000 0.214 315 G HA3 -0.250 3.710 3.960 0.000 0.000 0.214 315 G C 1.160 176.047 174.900 -0.022 0.000 1.176 315 G CA 0.254 45.363 45.100 0.016 0.000 0.786 315 G HN 0.294 nan 8.290 nan 0.000 0.533 316 F N 2.248 122.138 119.950 -0.101 0.000 2.069 316 F HA -0.139 4.388 4.527 0.000 0.000 0.298 316 F C 2.463 178.163 175.800 -0.166 0.000 1.113 316 F CA 1.972 59.926 58.000 -0.076 0.000 1.214 316 F CB -0.231 38.739 39.000 -0.051 0.000 0.978 316 F HN 0.078 nan 8.300 nan 0.000 0.474 317 N N -0.016 118.583 118.700 -0.169 0.000 2.205 317 N HA -0.165 4.575 4.740 0.000 0.000 0.186 317 N C 2.013 177.078 175.510 -0.741 0.000 1.015 317 N CA 1.459 54.206 53.050 -0.505 0.000 0.862 317 N CB -0.601 37.381 38.487 -0.842 0.000 0.986 317 N HN 0.228 nan 8.380 nan 0.000 0.429 318 S N 0.440 115.714 115.700 -0.709 0.000 2.359 318 S HA -0.056 4.414 4.470 0.000 0.000 0.224 318 S C 1.812 176.217 174.600 -0.325 0.000 1.035 318 S CA 0.746 58.708 58.200 -0.397 0.000 1.018 318 S CB -0.143 62.956 63.200 -0.169 0.000 0.876 318 S HN 0.245 nan 8.310 nan 0.000 0.448 319 I N 1.736 122.097 120.570 -0.349 0.000 2.252 319 I HA -0.110 4.060 4.170 0.000 0.000 0.245 319 I C 2.386 178.199 176.117 -0.508 0.000 1.102 319 I CA 1.275 62.324 61.300 -0.418 0.000 1.385 319 I CB -1.181 36.678 38.000 -0.235 0.000 1.064 319 I HN 0.321 nan 8.210 nan 0.000 0.414 320 K N 0.975 121.081 120.400 -0.491 0.000 2.032 320 K HA -0.188 4.132 4.320 0.000 0.000 0.209 320 K C 2.059 178.418 176.600 -0.401 0.000 1.048 320 K CA 2.179 58.165 56.287 -0.502 0.000 0.927 320 K CB -0.037 32.270 32.500 -0.322 0.000 0.712 320 K HN 0.225 nan 8.250 nan 0.000 0.441 321 T N 1.953 116.347 114.554 -0.266 0.000 2.720 321 T HA -0.128 4.222 4.350 0.000 0.000 0.268 321 T C 1.800 176.377 174.700 -0.204 0.000 1.037 321 T CA 1.360 63.374 62.100 -0.143 0.000 1.144 321 T CB -0.114 68.781 68.868 0.045 0.000 0.864 321 T HN 0.177 nan 8.240 nan 0.000 0.444 322 L N 0.194 121.201 121.223 -0.359 0.000 2.093 322 L HA -0.090 4.250 4.340 0.000 0.000 0.208 322 L C 2.902 179.549 176.870 -0.371 0.000 1.085 322 L CA 0.828 55.397 54.840 -0.452 0.000 0.755 322 L CB -0.646 40.807 42.059 -1.010 0.000 0.904 322 L HN 0.389 nan 8.230 nan 0.000 0.435 323 C N 0.933 119.968 119.300 -0.443 0.000 2.442 323 C HA -0.167 4.293 4.460 0.000 0.000 0.279 323 C C 2.375 177.249 174.990 -0.194 0.000 1.237 323 C CA 1.201 60.042 59.018 -0.294 0.000 1.722 323 C CB -0.943 26.477 27.740 -0.532 0.000 2.056 323 C HN 0.699 nan 8.230 nan 0.000 0.469 324 D N -0.731 119.509 120.400 -0.267 0.000 2.371 324 D HA -0.129 4.511 4.640 0.000 0.000 0.221 324 D C 1.482 177.783 176.300 0.001 0.000 0.986 324 D CA 1.251 55.166 54.000 -0.142 0.000 0.899 324 D CB -0.791 39.812 40.800 -0.329 0.000 0.902 324 D HN 0.695 nan 8.370 nan 0.000 0.530 325 H N 0.003 119.002 119.070 -0.118 0.000 2.370 325 H HA 0.250 4.806 4.556 0.000 0.000 0.304 325 H C 1.806 177.099 175.328 -0.059 0.000 1.055 325 H CA 0.994 56.993 56.048 -0.082 0.000 1.373 325 H CB -0.140 29.562 29.762 -0.100 0.000 1.423 325 H HN 0.076 nan 8.280 nan 0.000 0.533 326 L N -0.464 120.660 121.223 -0.164 0.000 2.127 326 L HA 0.043 4.383 4.340 0.000 0.000 0.203 326 L C 2.151 178.905 176.870 -0.192 0.000 1.080 326 L CA 0.829 55.559 54.840 -0.183 0.000 0.768 326 L CB -0.067 41.981 42.059 -0.018 0.000 0.924 326 L HN 0.271 nan 8.230 nan 0.000 0.444 327 I N -1.391 119.025 120.570 -0.257 0.000 2.364 327 I HA -0.145 4.025 4.170 0.000 0.000 0.241 327 I C 1.774 177.720 176.117 -0.284 0.000 1.082 327 I CA 1.188 62.289 61.300 -0.332 0.000 1.401 327 I CB -0.165 37.529 38.000 -0.509 0.000 1.126 327 I HN 0.032 nan 8.210 nan 0.000 0.429 328 F N 1.274 121.036 119.950 -0.312 0.000 2.811 328 F HA 0.138 4.665 4.527 0.000 0.000 0.301 328 F C 0.556 176.265 175.800 -0.151 0.000 1.151 328 F CA -0.076 57.788 58.000 -0.227 0.000 1.412 328 F CB 0.030 38.896 39.000 -0.224 0.000 1.113 328 F HN -0.041 nan 8.300 nan 0.000 0.579 329 R N 1.107 121.590 120.500 -0.028 0.000 3.387 329 R HA -0.214 4.126 4.340 0.000 0.000 0.254 329 R C -0.332 175.968 176.300 -0.000 0.000 1.006 329 R CA 0.491 56.552 56.100 -0.065 0.000 0.677 329 R CB -2.219 28.041 30.300 -0.067 0.000 1.063 329 R HN 0.376 nan 8.270 nan 0.000 0.453 330 K N 0.471 120.895 120.400 0.040 0.000 2.109 330 K HA 0.297 4.617 4.320 0.000 0.000 0.243 330 K C 0.382 177.023 176.600 0.067 0.000 1.006 330 K CA -0.774 55.542 56.287 0.049 0.000 0.917 330 K CB 0.843 33.360 32.500 0.029 0.000 1.081 330 K HN -0.082 nan 8.250 nan 0.000 0.468 331 E N 0.894 121.118 120.200 0.040 0.000 2.313 331 E HA 0.253 4.603 4.350 0.000 0.000 0.272 331 E C -1.442 175.161 176.600 0.006 0.000 1.038 331 E CA -0.542 55.877 56.400 0.031 0.000 0.863 331 E CB 1.240 30.946 29.700 0.011 0.000 1.060 331 E HN 0.340 nan 8.360 nan 0.000 0.402 332 V N 0.519 120.419 119.914 -0.024 0.000 2.888 332 V HA 0.876 4.996 4.120 0.000 0.000 0.309 332 V C -0.352 175.686 176.094 -0.092 0.000 1.114 332 V CA -0.995 61.271 62.300 -0.057 0.000 0.940 332 V CB 1.472 33.248 31.823 -0.078 0.000 1.021 332 V HN 0.787 nan 8.190 nan 0.000 0.426 333 A N 2.400 125.164 122.820 -0.094 0.000 2.425 333 A HA 0.448 4.768 4.320 0.000 0.000 0.249 333 A C 1.272 178.743 177.584 -0.189 0.000 1.084 333 A CA 0.486 52.449 52.037 -0.124 0.000 0.781 333 A CB 0.787 19.719 19.000 -0.113 0.000 1.019 333 A HN 1.611 nan 8.150 nan 0.000 0.490 334 C N 1.651 120.843 119.300 -0.181 0.000 2.500 334 C HA 0.086 4.546 4.460 0.000 0.000 0.279 334 C C 1.645 176.491 174.990 -0.240 0.000 1.288 334 C CA 1.633 60.530 59.018 -0.201 0.000 1.710 334 C CB -1.022 26.623 27.740 -0.157 0.000 2.052 334 C HN 0.940 nan 8.230 nan 0.000 0.488 335 T N 0.393 114.798 114.554 -0.247 0.000 2.744 335 T HA 0.393 4.743 4.350 0.000 0.000 0.291 335 T C -0.715 173.738 174.700 -0.413 0.000 0.957 335 T CA -0.336 61.562 62.100 -0.337 0.000 1.002 335 T CB 0.360 68.969 68.868 -0.433 0.000 0.919 335 T HN 0.510 nan 8.240 nan 0.000 0.468 336 N N 3.827 122.226 118.700 -0.503 0.000 2.746 336 N HA 0.194 4.934 4.740 0.000 0.000 0.250 336 N C -1.002 174.377 175.510 -0.218 0.000 1.146 336 N CA -0.397 52.411 53.050 -0.403 0.000 0.828 336 N CB 0.844 38.897 38.487 -0.723 0.000 1.158 336 N HN 0.549 nan 8.380 nan 0.000 0.519 340 I N 1.337 121.837 120.570 -0.117 0.000 2.395 340 I HA 0.166 4.336 4.170 0.000 0.000 0.282 340 I C -0.383 175.534 176.117 -0.334 0.000 1.107 340 I CA -0.384 60.769 61.300 -0.245 0.000 1.210 340 I CB 0.406 38.147 38.000 -0.432 0.000 1.456 340 I HN 0.105 nan 8.210 nan 0.000 0.504 341 D N 5.071 125.382 120.400 -0.149 0.000 2.308 341 D HA 0.241 4.881 4.640 0.000 0.000 0.251 341 D C -0.317 175.897 176.300 -0.143 0.000 1.127 341 D CA -0.159 53.777 54.000 -0.106 0.000 0.876 341 D CB 2.386 43.205 40.800 0.031 0.000 1.176 341 D HN 0.187 nan 8.370 nan 0.000 0.446 342 L N 3.380 124.552 121.223 -0.085 0.000 2.282 342 L HA 0.387 4.727 4.340 0.000 0.000 0.288 342 L C -1.231 175.603 176.870 -0.059 0.000 1.033 342 L CA -0.326 54.497 54.840 -0.029 0.000 0.807 342 L CB 0.646 42.743 42.059 0.064 0.000 1.209 342 L HN 0.246 nan 8.230 nan 0.000 0.423 343 L N 4.420 125.606 121.223 -0.061 0.000 2.362 343 L HA 0.773 5.113 4.340 0.000 0.000 0.271 343 L C 0.067 176.994 176.870 0.095 0.000 1.002 343 L CA -0.377 54.434 54.840 -0.049 0.000 0.818 343 L CB 2.289 44.226 42.059 -0.203 0.000 1.298 343 L HN 0.740 nan 8.230 nan 0.000 0.420 344 T N -2.776 111.840 114.554 0.103 0.000 2.864 344 T HA 0.311 4.661 4.350 0.000 0.000 0.289 344 T C 0.621 175.353 174.700 0.054 0.000 1.082 344 T CA -0.815 61.362 62.100 0.127 0.000 1.009 344 T CB 1.761 70.742 68.868 0.188 0.000 1.234 344 T HN 0.583 nan 8.240 nan 0.000 0.526 345 K N 0.034 120.448 120.400 0.023 0.000 2.103 345 K HA -0.144 4.176 4.320 0.000 0.000 0.207 345 K C 1.457 178.085 176.600 0.046 0.000 1.048 345 K CA 1.786 58.081 56.287 0.014 0.000 0.930 345 K CB -0.173 32.323 32.500 -0.007 0.000 0.716 345 K HN 0.633 nan 8.250 nan 0.000 0.444 346 E N -0.063 120.175 120.200 0.064 0.000 2.427 346 E HA -0.098 4.252 4.350 0.000 0.000 0.196 346 E C 0.810 177.497 176.600 0.144 0.000 1.028 346 E CA 1.099 57.554 56.400 0.092 0.000 0.864 346 E CB 0.049 29.792 29.700 0.072 0.000 0.813 346 E HN 0.687 nan 8.360 nan 0.000 0.514 347 N N -1.149 117.636 118.700 0.142 0.000 2.113 347 N HA 0.023 4.763 4.740 0.000 0.000 0.223 347 N C 1.339 176.958 175.510 0.182 0.000 1.310 347 N CA -0.153 53.020 53.050 0.204 0.000 0.896 347 N CB 0.043 38.619 38.487 0.149 0.000 1.097 347 N HN -0.047 nan 8.380 nan 0.000 0.507 348 I N 2.460 123.079 120.570 0.083 0.000 2.264 348 I HA -0.230 3.940 4.170 0.000 0.000 0.248 348 I C 0.927 177.028 176.117 -0.027 0.000 1.111 348 I CA 1.641 62.947 61.300 0.010 0.000 1.382 348 I CB -0.249 37.734 38.000 -0.027 0.000 1.060 348 I HN 0.128 nan 8.210 nan 0.000 0.418 349 D N -0.876 119.471 120.400 -0.088 0.000 2.348 349 D HA -0.134 4.506 4.640 0.000 0.000 0.216 349 D C 1.203 177.207 176.300 -0.493 0.000 0.970 349 D CA 1.081 54.893 54.000 -0.313 0.000 0.889 349 D CB -0.103 40.441 40.800 -0.426 0.000 0.912 349 D HN 0.476 nan 8.370 nan 0.000 0.524 350 Y N -1.179 119.149 120.300 0.047 0.000 2.467 350 Y HA 0.130 4.680 4.550 0.000 0.000 0.250 350 Y C 0.222 176.183 175.900 0.102 0.000 1.155 350 Y CA -0.708 57.449 58.100 0.095 0.000 1.249 350 Y CB -0.125 38.390 38.460 0.090 0.000 1.146 350 Y HN -0.124 nan 8.280 nan 0.000 0.524 351 Y N 1.574 121.833 120.300 -0.069 0.000 2.299 351 Y HA 0.434 4.984 4.550 0.000 0.000 0.326 351 Y C 0.064 175.740 175.900 -0.372 0.000 1.164 351 Y CA -0.381 57.658 58.100 -0.101 0.000 1.234 351 Y CB 0.353 38.762 38.460 -0.085 0.000 1.219 351 Y HN 0.076 nan 8.280 nan 0.000 0.497 352 H N 0.000 118.754 119.070 -0.527 0.000 2.539 352 H HA 0.000 4.556 4.556 0.000 0.000 0.296 352 H CA 0.000 55.831 56.048 -0.362 0.000 1.023 352 H CB 0.000 29.659 29.762 -0.172 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496