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 2bf1_1_A DATA FIRST_RESID 64 DATA SEQUENCE HMELALNVTE SFDAWENTVT EQAIEDVWQL FETSIKPcVK LSPLcIGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXAGHcNTS DATA SEQUENCE IIQEScXXXX XXXXXFRYcA PPGYALLRcN DTNYSGFMPK cSKVVVSScT DATA SEQUENCE RMMETQTSTW FGFNGTRAEN RTYIYWHGRD NRTIISLNKY YNLTMKcRGA DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXGWc WFGGNWKDAI KEMKQTIVKH DATA SEQUENCE PRYTGTNNTD KINLTAPRGG DPEVTFMWTN cRGEFLYcKM NWFLNWVEDR DATA SEQUENCE DVTNQRPKER HRRNYVPcHI RQIINTWHKV GKNVYLPPRE GDLTcNSTVT DATA SEQUENCE SLIANIDWTD GNQTNITMSA EVAELYRLEL GDYKLV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 64 H C 0.000 175.348 175.328 0.034 0.000 0.993 64 H CA 0.000 56.065 56.048 0.028 0.000 1.023 64 H CB 0.000 29.778 29.762 0.026 0.000 1.292 65 M N 1.513 121.215 119.600 0.171 0.000 2.180 65 M HA 0.388 5.068 4.480 0.334 0.000 0.350 65 M C -1.136 175.208 176.300 0.074 0.000 1.125 65 M CA 0.156 55.514 55.300 0.097 0.000 1.031 65 M CB 1.847 34.516 32.600 0.114 0.000 1.623 65 M HN 0.333 nan 8.290 nan 0.000 0.451 66 E N 2.859 123.091 120.200 0.054 0.000 3.832 66 E HA 0.363 4.913 4.350 0.334 0.000 0.250 66 E C -0.614 176.012 176.600 0.043 0.000 1.215 66 E CA -0.069 56.358 56.400 0.045 0.000 1.179 66 E CB 0.804 30.526 29.700 0.037 0.000 1.270 66 E HN 0.609 nan 8.360 nan 0.000 0.405 67 L N 0.516 121.768 121.223 0.048 0.000 2.247 67 L HA 0.428 4.968 4.340 0.334 0.000 0.174 67 L C 0.722 177.615 176.870 0.038 0.000 0.990 67 L CA 0.608 55.477 54.840 0.048 0.000 0.956 67 L CB 0.172 42.264 42.059 0.054 0.000 1.315 67 L HN 0.441 nan 8.230 nan 0.000 0.522 68 A N -0.940 121.902 122.820 0.037 0.000 2.791 68 A HA 0.631 5.151 4.320 0.334 0.000 0.309 68 A C -1.710 175.894 177.584 0.033 0.000 1.200 68 A CA -0.439 51.614 52.037 0.028 0.000 0.635 68 A CB 1.289 20.299 19.000 0.017 0.000 1.393 68 A HN 0.384 nan 8.150 nan 0.000 0.557 69 L N 2.231 123.467 121.223 0.021 0.000 2.490 69 L HA 0.410 4.950 4.340 0.334 0.000 0.261 69 L C -1.425 175.421 176.870 -0.039 0.000 1.232 69 L CA -0.025 54.831 54.840 0.026 0.000 0.892 69 L CB 0.168 42.274 42.059 0.078 0.000 1.085 69 L HN 0.843 nan 8.230 nan 0.000 0.491 70 N N 1.573 120.221 118.700 -0.087 0.000 2.357 70 N HA 0.812 5.752 4.740 0.334 0.000 0.284 70 N C -1.427 173.957 175.510 -0.210 0.000 1.236 70 N CA -0.180 52.791 53.050 -0.132 0.000 0.774 70 N CB 3.431 41.873 38.487 -0.075 0.000 1.534 70 N HN 0.157 nan 8.380 nan 0.000 0.478 71 V N -0.505 119.268 119.914 -0.236 0.000 3.120 71 V HA 0.524 4.844 4.120 0.334 0.000 0.303 71 V C -0.555 175.448 176.094 -0.153 0.000 1.238 71 V CA -0.786 61.379 62.300 -0.225 0.000 1.008 71 V CB 1.593 33.200 31.823 -0.359 0.000 1.064 71 V HN 0.602 nan 8.190 nan 0.000 0.434 72 T N 2.182 116.670 114.554 -0.111 0.000 2.809 72 T HA 0.645 5.195 4.350 0.334 0.000 0.284 72 T C -0.906 173.743 174.700 -0.085 0.000 0.992 72 T CA -0.162 61.885 62.100 -0.089 0.000 0.957 72 T CB 1.384 70.212 68.868 -0.066 0.000 0.942 72 T HN 0.788 nan 8.240 nan 0.000 0.439 73 E N 1.802 121.942 120.200 -0.101 0.000 2.222 73 E HA 0.720 5.270 4.350 0.334 0.000 0.267 73 E C -0.318 176.154 176.600 -0.213 0.000 0.884 73 E CA -0.332 56.002 56.400 -0.109 0.000 0.764 73 E CB 1.411 31.073 29.700 -0.063 0.000 1.169 73 E HN 0.677 nan 8.360 nan 0.000 0.413 74 S N 1.696 117.237 115.700 -0.265 0.000 3.952 74 S HA 0.458 5.128 4.470 0.334 0.000 0.293 74 S C 0.261 174.544 174.600 -0.528 0.000 1.090 74 S CA -0.516 57.353 58.200 -0.552 0.000 1.264 74 S CB 0.113 63.131 63.200 -0.303 0.000 1.393 74 S HN 0.337 nan 8.310 nan 0.000 0.757 75 F N 0.893 120.875 119.950 0.054 0.000 2.680 75 F HA 0.457 5.184 4.527 0.333 0.000 0.290 75 F C 0.910 176.764 175.800 0.089 0.000 1.114 75 F CA -0.363 57.676 58.000 0.065 0.000 1.333 75 F CB 0.368 39.403 39.000 0.057 0.000 1.091 75 F HN 0.368 nan 8.300 nan 0.000 0.606 76 D N 0.582 121.126 120.400 0.240 0.000 2.177 76 D HA 0.465 5.305 4.640 0.334 0.000 0.247 76 D C 0.393 176.800 176.300 0.179 0.000 1.063 76 D CA 0.141 54.291 54.000 0.249 0.000 0.867 76 D CB 2.239 43.176 40.800 0.228 0.000 1.168 76 D HN 0.158 nan 8.370 nan 0.000 0.445 77 A N 3.182 126.122 122.820 0.199 0.000 2.324 77 A HA 0.085 4.605 4.320 0.334 0.000 0.220 77 A C 0.982 178.504 177.584 -0.103 0.000 1.209 77 A CA -0.295 51.721 52.037 -0.035 0.000 0.918 77 A CB -0.113 18.772 19.000 -0.193 0.000 0.959 77 A HN 0.634 nan 8.150 nan 0.000 0.507 78 W N -0.086 121.200 121.300 -0.024 0.000 2.539 78 W HA 0.254 5.114 4.660 0.334 0.000 0.281 78 W C 1.509 178.010 176.519 -0.030 0.000 1.220 78 W CA 0.914 58.237 57.345 -0.036 0.000 1.332 78 W CB -0.204 29.241 29.460 -0.025 0.000 1.095 78 W HN 0.311 nan 8.180 nan 0.000 0.571 79 E N 1.177 121.530 120.200 0.255 0.000 2.445 79 E HA -0.013 4.537 4.350 0.334 0.000 0.189 79 E C 0.616 177.263 176.600 0.079 0.000 1.069 79 E CA -0.148 56.329 56.400 0.129 0.000 0.871 79 E CB -0.870 28.896 29.700 0.110 0.000 0.991 79 E HN -0.070 nan 8.360 nan 0.000 0.481 80 N N -0.123 118.614 118.700 0.062 0.000 2.283 80 N HA -0.075 4.865 4.740 0.334 0.000 0.236 80 N C 0.232 175.742 175.510 -0.000 0.000 1.252 80 N CA 1.020 54.077 53.050 0.012 0.000 0.856 80 N CB 0.846 39.309 38.487 -0.040 0.000 1.099 80 N HN 0.072 nan 8.380 nan 0.000 0.444 81 T N 2.002 116.554 114.554 -0.003 0.000 3.422 81 T HA 0.072 4.622 4.350 0.334 0.000 0.192 81 T C 1.904 176.602 174.700 -0.003 0.000 0.857 81 T CA 0.328 62.424 62.100 -0.006 0.000 1.400 81 T CB -0.665 68.199 68.868 -0.006 0.000 1.864 81 T HN 0.245 nan 8.240 nan 0.000 0.415 82 V N 2.507 122.430 119.914 0.015 0.000 2.222 82 V HA -0.276 4.044 4.120 0.334 0.000 0.252 82 V C 2.751 178.875 176.094 0.050 0.000 1.060 82 V CA 2.713 65.042 62.300 0.049 0.000 1.027 82 V CB -1.536 30.328 31.823 0.069 0.000 0.644 82 V HN 0.706 nan 8.190 nan 0.000 0.448 83 T N -0.504 114.076 114.554 0.042 0.000 2.452 83 T HA -0.325 4.225 4.350 0.334 0.000 0.251 83 T C 1.787 176.468 174.700 -0.032 0.000 1.232 83 T CA 1.872 63.985 62.100 0.022 0.000 1.226 83 T CB -0.543 68.323 68.868 -0.004 0.000 0.864 83 T HN 0.458 nan 8.240 nan 0.000 0.399 84 E N 1.050 121.213 120.200 -0.063 0.000 2.136 84 E HA -0.250 4.300 4.350 0.334 0.000 0.208 84 E C 2.320 178.865 176.600 -0.091 0.000 1.035 84 E CA 1.937 58.289 56.400 -0.080 0.000 0.838 84 E CB -0.452 29.210 29.700 -0.064 0.000 0.748 84 E HN 0.606 nan 8.360 nan 0.000 0.459 85 Q N -1.032 118.721 119.800 -0.079 0.000 2.020 85 Q HA -0.175 4.365 4.340 0.334 0.000 0.202 85 Q C 2.141 178.037 176.000 -0.174 0.000 0.982 85 Q CA 1.724 57.458 55.803 -0.115 0.000 0.838 85 Q CB -0.324 28.373 28.738 -0.068 0.000 0.899 85 Q HN 0.388 nan 8.270 nan 0.000 0.423 86 A N 0.703 123.459 122.820 -0.107 0.000 1.892 86 A HA -0.236 4.284 4.320 0.334 0.000 0.218 86 A C 1.975 179.407 177.584 -0.252 0.000 1.188 86 A CA 1.699 53.651 52.037 -0.143 0.000 0.631 86 A CB -0.868 18.109 19.000 -0.038 0.000 0.822 86 A HN 0.458 nan 8.150 nan 0.000 0.447 87 I N -0.578 119.884 120.570 -0.181 0.000 2.076 87 I HA -0.289 4.081 4.170 0.334 0.000 0.237 87 I C 2.609 178.380 176.117 -0.576 0.000 1.059 87 I CA 1.873 63.091 61.300 -0.137 0.000 1.317 87 I CB -0.652 37.381 38.000 0.055 0.000 1.037 87 I HN 0.422 nan 8.210 nan 0.000 0.398 88 E N 0.883 120.684 120.200 -0.665 0.000 2.070 88 E HA -0.263 4.287 4.350 0.334 0.000 0.197 88 E C 1.804 177.262 176.600 -1.903 0.000 1.004 88 E CA 1.751 57.101 56.400 -1.749 0.000 0.805 88 E CB -0.271 29.018 29.700 -0.686 0.000 0.744 88 E HN 0.507 nan 8.360 nan 0.000 0.451 89 D N 0.334 120.161 120.400 -0.955 0.000 2.144 89 D HA -0.148 4.692 4.640 0.334 0.000 0.199 89 D C 2.225 178.105 176.300 -0.700 0.000 0.984 89 D CA 1.399 54.990 54.000 -0.680 0.000 0.834 89 D CB -0.512 40.010 40.800 -0.464 0.000 0.955 89 D HN 0.239 nan 8.370 nan 0.000 0.465 90 V N -0.362 119.077 119.914 -0.791 0.000 2.287 90 V HA -0.187 4.133 4.120 0.334 0.000 0.248 90 V C 2.094 177.911 176.094 -0.462 0.000 1.053 90 V CA 1.534 63.434 62.300 -0.668 0.000 1.027 90 V CB -1.342 30.088 31.823 -0.656 0.000 0.646 90 V HN 0.311 nan 8.190 nan 0.000 0.447 91 W N 0.417 121.656 121.300 -0.101 0.000 2.800 91 W HA 0.115 4.975 4.660 0.333 0.000 0.249 91 W C 2.309 178.939 176.519 0.186 0.000 1.294 91 W CA 0.565 58.029 57.345 0.198 0.000 1.402 91 W CB -0.979 28.527 29.460 0.076 0.000 1.126 91 W HN 0.403 nan 8.180 nan 0.000 0.652 92 Q N 1.361 121.146 119.800 -0.026 0.000 2.046 92 Q HA -0.136 4.404 4.340 0.334 0.000 0.200 92 Q C 2.349 178.383 176.000 0.056 0.000 0.975 92 Q CA 1.665 57.464 55.803 -0.008 0.000 0.836 92 Q CB -0.315 28.318 28.738 -0.175 0.000 0.896 92 Q HN 0.292 nan 8.270 nan 0.000 0.428 93 L N -0.326 120.903 121.223 0.009 0.000 2.093 93 L HA -0.140 4.400 4.340 0.334 0.000 0.208 93 L C 2.093 179.135 176.870 0.288 0.000 1.085 93 L CA 0.698 55.597 54.840 0.098 0.000 0.755 93 L CB -0.289 41.781 42.059 0.018 0.000 0.904 93 L HN 0.238 nan 8.230 nan 0.000 0.435 94 F N 0.147 120.117 119.950 0.034 0.000 2.094 94 F HA -0.136 4.591 4.527 0.333 0.000 0.291 94 F C 2.695 178.555 175.800 0.100 0.000 1.109 94 F CA 1.131 59.115 58.000 -0.027 0.000 1.221 94 F CB -0.924 37.930 39.000 -0.244 0.000 1.014 94 F HN 0.104 nan 8.300 nan 0.000 0.473 95 E N 0.388 121.017 120.200 0.715 0.000 2.284 95 E HA -0.205 4.345 4.350 0.334 0.000 0.200 95 E C 0.119 176.862 176.600 0.238 0.000 1.008 95 E CA 1.138 57.878 56.400 0.566 0.000 0.829 95 E CB -0.593 29.318 29.700 0.352 0.000 0.744 95 E HN 0.161 nan 8.360 nan 0.000 0.491 96 T N 0.932 115.594 114.554 0.180 0.000 2.992 96 T HA 0.272 4.822 4.350 0.334 0.000 0.299 96 T C 0.005 174.725 174.700 0.033 0.000 1.027 96 T CA 0.078 62.229 62.100 0.085 0.000 1.001 96 T CB 0.465 69.374 68.868 0.068 0.000 1.005 96 T HN 0.005 nan 8.240 nan 0.000 0.599 97 S N 1.799 117.503 115.700 0.006 0.000 2.389 97 S HA 0.211 4.882 4.470 0.334 0.000 0.261 97 S C 0.435 174.996 174.600 -0.065 0.000 0.992 97 S CA -0.471 57.700 58.200 -0.049 0.000 1.497 97 S CB 0.340 63.494 63.200 -0.077 0.000 1.217 97 S HN 0.545 nan 8.310 nan 0.000 0.633 98 I N 2.714 123.267 120.570 -0.028 0.000 2.529 98 I HA 0.202 4.572 4.170 0.334 0.000 0.284 98 I C 0.200 176.294 176.117 -0.038 0.000 1.082 98 I CA 0.233 61.513 61.300 -0.034 0.000 1.406 98 I CB 0.789 38.785 38.000 -0.006 0.000 1.405 98 I HN -0.044 nan 8.210 nan 0.000 0.548 99 K N 7.540 127.908 120.400 -0.053 0.000 2.235 99 K HA 0.434 4.954 4.320 0.334 0.000 0.266 99 K C -1.869 174.713 176.600 -0.030 0.000 0.980 99 K CA -1.229 55.030 56.287 -0.046 0.000 0.849 99 K CB 1.523 33.982 32.500 -0.069 0.000 1.098 99 K HN 0.370 nan 8.250 nan 0.000 0.445 100 P HA 0.296 nan 4.420 nan 0.000 0.198 100 P C 0.300 177.597 177.300 -0.006 0.000 1.067 100 P CA 0.269 63.362 63.100 -0.011 0.000 0.941 100 P CB 0.581 32.278 31.700 -0.006 0.000 0.756 101 c N -2.268 116.331 118.600 -0.002 0.000 4.191 101 c HA 0.318 5.088 4.570 0.334 0.000 0.461 101 c C -0.378 173.718 174.090 0.009 0.000 1.038 101 c CA -0.101 56.231 56.329 0.005 0.000 2.329 101 c CB 0.649 43.163 42.510 0.007 0.000 2.959 101 c HN 0.029 nan 8.230 nan 0.000 0.392 102 V N 3.092 123.011 119.914 0.008 0.000 2.668 102 V HA 0.415 4.735 4.120 0.334 0.000 0.304 102 V C -0.867 175.232 176.094 0.008 0.000 1.071 102 V CA -0.535 61.771 62.300 0.010 0.000 0.894 102 V CB 1.855 33.685 31.823 0.012 0.000 1.008 102 V HN 0.500 nan 8.190 nan 0.000 0.425 103 K N 4.841 125.247 120.400 0.009 0.000 2.185 103 K HA 0.851 5.372 4.320 0.334 0.000 0.240 103 K C -1.404 175.201 176.600 0.008 0.000 0.983 103 K CA -0.856 55.435 56.287 0.008 0.000 0.873 103 K CB 2.483 34.987 32.500 0.008 0.000 1.118 103 K HN 0.500 nan 8.250 nan 0.000 0.441 104 L N 1.651 122.877 121.223 0.005 0.000 2.325 104 L HA 0.311 4.851 4.340 0.334 0.000 0.281 104 L C -0.396 176.472 176.870 -0.004 0.000 1.004 104 L CA -0.789 54.052 54.840 0.001 0.000 0.823 104 L CB 1.786 43.845 42.059 -0.000 0.000 1.236 104 L HN 0.798 nan 8.230 nan 0.000 0.415 105 S N 4.827 120.522 115.700 -0.007 0.000 2.578 105 S HA 0.724 5.394 4.470 0.334 0.000 0.301 105 S C -2.361 172.221 174.600 -0.031 0.000 1.091 105 S CA -1.473 56.715 58.200 -0.021 0.000 1.032 105 S CB 1.996 65.188 63.200 -0.014 0.000 1.064 105 S HN 0.372 nan 8.310 nan 0.000 0.508 106 P HA 0.475 nan 4.420 nan 0.000 0.345 106 P C -0.861 176.410 177.300 -0.049 0.000 1.344 106 P CA -0.341 62.728 63.100 -0.053 0.000 0.803 106 P CB 0.505 32.157 31.700 -0.080 0.000 1.876 107 L N -1.858 119.336 121.223 -0.049 0.000 2.333 107 L HA 0.119 4.659 4.340 0.334 0.000 0.275 107 L C -1.298 175.567 176.870 -0.008 0.000 1.278 107 L CA 0.025 54.848 54.840 -0.028 0.000 0.654 107 L CB -1.012 41.047 42.059 0.000 0.000 0.922 107 L HN 0.291 nan 8.230 nan 0.000 0.541 108 c N 0.556 119.140 118.600 -0.026 0.000 2.365 108 c HA 0.840 5.610 4.570 0.334 0.000 0.351 108 c C 1.325 175.421 174.090 0.010 0.000 1.240 108 c CA -0.423 55.901 56.329 -0.007 0.000 2.062 108 c CB 0.782 43.277 42.510 -0.025 0.000 2.387 108 c HN 0.554 nan 8.230 nan 0.000 0.537 109 I N 0.385 120.978 120.570 0.038 0.000 4.604 109 I HA 0.480 4.850 4.170 0.334 0.000 0.384 109 I C 0.663 176.815 176.117 0.058 0.000 1.155 109 I CA 0.873 62.217 61.300 0.073 0.000 1.313 109 I CB -0.808 37.269 38.000 0.128 0.000 2.167 109 I HN 1.139 nan 8.210 nan 0.000 0.704 208 G N -1.366 107.470 108.800 0.060 0.000 2.175 208 G HA2 -0.132 4.028 3.960 0.334 0.000 0.244 208 G HA3 -0.132 4.028 3.960 0.334 0.000 0.244 208 G C 0.085 175.031 174.900 0.077 0.000 0.982 208 G CA 1.139 46.283 45.100 0.073 0.000 0.641 208 G HN 1.330 nan 8.290 nan 0.000 0.527 209 H N -2.330 116.737 119.070 -0.004 0.000 3.150 209 H HA 0.717 5.473 4.556 0.334 0.000 0.270 209 H C -0.644 174.679 175.328 -0.008 0.000 1.573 209 H CA 0.146 56.191 56.048 -0.006 0.000 1.195 209 H CB 1.061 30.820 29.762 -0.005 0.000 1.874 209 H HN 0.458 nan 8.280 nan 0.000 0.691 210 c N 0.604 119.285 118.600 0.135 0.000 2.994 210 c HA 0.478 5.248 4.570 0.334 0.000 0.304 210 c C -0.713 173.402 174.090 0.042 0.000 1.273 210 c CA -0.738 55.623 56.329 0.055 0.000 1.537 210 c CB 1.645 44.165 42.510 0.016 0.000 2.001 210 c HN 0.672 nan 8.230 nan 0.000 0.471 211 N N 0.760 119.470 118.700 0.017 0.000 2.424 211 N HA 0.382 5.323 4.740 0.334 0.000 0.271 211 N C -0.864 174.644 175.510 -0.003 0.000 0.985 211 N CA 0.074 53.127 53.050 0.005 0.000 0.921 211 N CB 1.276 39.761 38.487 -0.003 0.000 1.149 211 N HN 0.671 nan 8.380 nan 0.000 0.492 212 T N 1.749 116.302 114.554 -0.002 0.000 3.281 212 T HA 0.122 4.672 4.350 0.334 0.000 0.359 212 T C 0.336 175.034 174.700 -0.003 0.000 1.459 212 T CA -0.257 61.840 62.100 -0.005 0.000 1.114 212 T CB -0.264 68.603 68.868 -0.002 0.000 1.162 212 T HN 0.402 nan 8.240 nan 0.000 0.665 213 S N 3.033 118.731 115.700 -0.003 0.000 2.552 213 S HA 0.278 4.948 4.470 0.334 0.000 0.289 213 S C 0.104 174.710 174.600 0.009 0.000 1.304 213 S CA -0.463 57.740 58.200 0.005 0.000 1.063 213 S CB -0.077 63.129 63.200 0.011 0.000 0.848 213 S HN 0.698 nan 8.310 nan 0.000 0.499 214 I N 6.627 127.207 120.570 0.015 0.000 2.448 214 I HA 0.457 4.827 4.170 0.334 0.000 0.281 214 I C -0.847 175.284 176.117 0.025 0.000 1.027 214 I CA -0.774 60.536 61.300 0.017 0.000 1.111 214 I CB 0.683 38.691 38.000 0.014 0.000 1.236 214 I HN 0.613 nan 8.210 nan 0.000 0.452 215 I N 7.593 128.178 120.570 0.026 0.000 2.396 215 I HA 0.133 4.503 4.170 0.334 0.000 0.289 215 I C 0.152 176.286 176.117 0.030 0.000 1.056 215 I CA -0.009 61.310 61.300 0.032 0.000 1.365 215 I CB 0.901 38.920 38.000 0.032 0.000 1.407 215 I HN 0.603 nan 8.210 nan 0.000 0.509 216 Q N 5.498 125.319 119.800 0.035 0.000 2.212 216 Q HA 0.623 5.163 4.340 0.334 0.000 0.238 216 Q C -0.417 175.607 176.000 0.041 0.000 0.955 216 Q CA -0.397 55.427 55.803 0.034 0.000 0.906 216 Q CB 2.150 30.908 28.738 0.034 0.000 1.215 216 Q HN 0.591 nan 8.270 nan 0.000 0.478 217 E N -0.881 119.343 120.200 0.040 0.000 0.704 217 E HA 0.099 4.649 4.350 0.334 0.000 0.146 217 E C -1.170 175.457 176.600 0.045 0.000 2.427 217 E CA 0.256 56.686 56.400 0.050 0.000 1.427 217 E CB -0.066 29.667 29.700 0.054 0.000 0.782 217 E HN 0.620 nan 8.360 nan 0.000 0.859 218 S N -0.583 115.147 115.700 0.050 0.000 2.521 218 S HA 0.831 5.502 4.470 0.334 0.000 0.278 218 S C -0.011 174.608 174.600 0.031 0.000 1.140 218 S CA -0.046 58.182 58.200 0.046 0.000 1.028 218 S CB 1.273 64.512 63.200 0.064 0.000 1.203 218 S HN 0.750 nan 8.310 nan 0.000 0.491 230 R N 3.643 123.757 120.500 -0.643 0.000 2.538 230 R HA 0.583 5.124 4.340 0.334 0.000 0.292 230 R C -2.215 173.744 176.300 -0.568 0.000 1.008 230 R CA -0.579 55.201 56.100 -0.534 0.000 0.896 230 R CB 1.617 31.804 30.300 -0.189 0.000 1.187 230 R HN 0.664 nan 8.270 nan 0.000 0.440 231 Y N 1.457 121.800 120.300 0.071 0.000 2.524 231 Y HA 0.380 5.130 4.550 0.333 0.000 0.344 231 Y C 1.284 177.207 175.900 0.037 0.000 1.012 231 Y CA -0.941 57.193 58.100 0.057 0.000 1.068 231 Y CB 1.024 39.520 38.460 0.062 0.000 1.249 231 Y HN 0.566 nan 8.280 nan 0.000 0.468 232 c N 0.907 119.609 118.600 0.170 0.000 2.928 232 c HA 0.246 5.016 4.570 0.334 0.000 0.291 232 c C 1.875 176.021 174.090 0.093 0.000 1.260 232 c CA 2.113 58.504 56.329 0.104 0.000 1.756 232 c CB -0.661 41.895 42.510 0.076 0.000 2.125 232 c HN 1.046 nan 8.230 nan 0.000 0.467 233 A N -1.684 121.181 122.820 0.074 0.000 1.475 233 A HA 0.267 4.788 4.320 0.334 0.000 0.201 233 A C -2.498 175.076 177.584 -0.017 0.000 1.981 233 A CA 0.424 52.476 52.037 0.024 0.000 1.612 233 A CB -0.519 18.500 19.000 0.031 0.000 1.532 233 A HN 0.516 nan 8.150 nan 0.000 0.294 234 P HA 0.408 nan 4.420 nan 0.000 0.262 234 P C -2.880 174.468 177.300 0.080 0.000 1.579 234 P CA -1.687 61.451 63.100 0.063 0.000 1.111 234 P CB 0.804 32.596 31.700 0.153 0.000 1.386 235 P HA 0.117 nan 4.420 nan 0.000 0.245 235 P C 0.843 178.188 177.300 0.076 0.000 1.670 235 P CA 0.755 63.887 63.100 0.052 0.000 1.146 235 P CB -0.572 31.136 31.700 0.013 0.000 1.954 236 G N -0.202 108.665 108.800 0.112 0.000 2.273 236 G HA2 -0.180 3.980 3.960 0.334 0.000 0.162 236 G HA3 -0.180 3.980 3.960 0.334 0.000 0.162 236 G C -0.672 174.367 174.900 0.233 0.000 1.006 236 G CA -0.564 44.615 45.100 0.131 0.000 0.704 236 G HN 0.409 nan 8.290 nan 0.000 0.487 237 Y N 1.087 121.428 120.300 0.069 0.000 2.570 237 Y HA 0.832 5.582 4.550 0.333 0.000 0.345 237 Y C -0.137 175.820 175.900 0.095 0.000 1.014 237 Y CA -1.039 57.108 58.100 0.078 0.000 1.063 237 Y CB 2.207 40.724 38.460 0.094 0.000 1.272 237 Y HN 0.822 nan 8.280 nan 0.000 0.477 238 A N 3.805 126.452 122.820 -0.288 0.000 2.606 238 A HA 0.772 5.292 4.320 0.334 0.000 0.293 238 A C -2.034 175.343 177.584 -0.344 0.000 1.082 238 A CA -0.618 51.298 52.037 -0.202 0.000 0.685 238 A CB 1.415 20.395 19.000 -0.033 0.000 1.284 238 A HN 0.927 nan 8.150 nan 0.000 0.408 239 L N -0.343 120.809 121.223 -0.118 0.000 2.309 239 L HA 1.041 5.581 4.340 0.334 0.000 0.261 239 L C -1.429 175.457 176.870 0.027 0.000 1.021 239 L CA -1.123 53.698 54.840 -0.031 0.000 0.823 239 L CB 1.974 44.089 42.059 0.092 0.000 1.366 239 L HN 0.863 nan 8.230 nan 0.000 0.423 240 L N -0.732 120.528 121.223 0.062 0.000 2.710 240 L HA 0.690 5.230 4.340 0.334 0.000 0.260 240 L C -0.819 176.084 176.870 0.055 0.000 0.993 240 L CA -0.766 54.104 54.840 0.049 0.000 0.877 240 L CB 1.369 43.451 42.059 0.039 0.000 1.461 240 L HN 0.939 nan 8.230 nan 0.000 0.413 241 R N -0.362 120.157 120.500 0.032 0.000 2.919 241 R HA 0.675 5.216 4.340 0.334 0.000 0.260 241 R C 0.265 176.570 176.300 0.008 0.000 1.067 241 R CA -0.282 55.829 56.100 0.018 0.000 1.003 241 R CB 2.225 32.531 30.300 0.011 0.000 1.192 241 R HN 0.986 nan 8.270 nan 0.000 0.488 242 c N 0.612 119.209 118.600 -0.004 0.000 8.952 242 c HA 0.242 5.012 4.570 0.334 0.000 0.252 242 c C 0.341 174.427 174.090 -0.006 0.000 1.485 242 c CA 0.471 56.796 56.329 -0.007 0.000 2.041 242 c CB -0.431 42.065 42.510 -0.022 0.000 1.633 242 c HN 0.890 nan 8.230 nan 0.000 0.172 243 N N -1.656 117.037 118.700 -0.012 0.000 4.835 243 N HA 0.156 5.096 4.740 0.334 0.000 0.204 243 N C -0.934 174.569 175.510 -0.013 0.000 1.197 243 N CA 0.539 53.583 53.050 -0.010 0.000 0.816 243 N CB 0.372 38.855 38.487 -0.006 0.000 1.534 243 N HN 0.874 nan 8.380 nan 0.000 0.497 244 D N -0.919 119.475 120.400 -0.010 0.000 2.301 244 D HA -0.137 4.703 4.640 0.334 0.000 0.259 244 D C -0.859 175.437 176.300 -0.007 0.000 0.431 244 D CA 0.657 54.651 54.000 -0.010 0.000 1.303 244 D CB -0.836 39.955 40.800 -0.016 0.000 1.842 244 D HN 0.547 nan 8.370 nan 0.000 0.707 245 T N 1.154 115.703 114.554 -0.008 0.000 2.948 245 T HA 0.374 4.924 4.350 0.334 0.000 0.285 245 T C 1.110 175.818 174.700 0.013 0.000 1.019 245 T CA 0.148 62.250 62.100 0.003 0.000 1.013 245 T CB 1.485 70.355 68.868 0.003 0.000 1.117 245 T HN 0.404 nan 8.240 nan 0.000 0.533 246 N N 0.190 118.905 118.700 0.024 0.000 2.027 246 N HA -0.161 4.779 4.740 0.334 0.000 0.200 246 N C 0.033 175.556 175.510 0.023 0.000 1.042 246 N CA 1.599 54.648 53.050 -0.003 0.000 0.871 246 N CB -0.422 38.069 38.487 0.007 0.000 1.063 246 N HN 0.697 nan 8.380 nan 0.000 0.438 247 Y N -3.130 117.122 120.300 -0.080 0.000 2.717 247 Y HA 0.458 5.208 4.550 0.333 0.000 0.345 247 Y C -0.120 175.861 175.900 0.136 0.000 1.187 247 Y CA -0.448 57.609 58.100 -0.071 0.000 1.128 247 Y CB 0.562 38.848 38.460 -0.291 0.000 1.360 247 Y HN 0.018 nan 8.280 nan 0.000 0.467 248 S N 1.175 116.101 115.700 -1.289 0.000 4.772 248 S HA 0.658 5.328 4.470 0.334 0.000 0.177 248 S C 0.264 174.181 174.600 -1.138 0.000 1.117 248 S CA 0.921 58.552 58.200 -0.949 0.000 1.250 248 S CB 0.095 63.044 63.200 -0.419 0.000 1.749 248 S HN 2.007 nan 8.310 nan 0.000 0.589 249 G N 0.958 109.291 108.800 -0.779 0.000 2.011 249 G HA2 0.154 4.314 3.960 0.334 0.000 0.054 249 G HA3 0.154 4.314 3.960 0.334 0.000 0.054 249 G C -1.190 173.416 174.900 -0.491 0.000 0.853 249 G CA -0.281 44.597 45.100 -0.371 0.000 1.135 249 G HN 0.507 nan 8.290 nan 0.000 0.372 250 F N -0.231 119.639 119.950 -0.134 0.000 2.631 250 F HA 0.683 5.410 4.527 0.333 0.000 0.328 250 F C 0.563 176.316 175.800 -0.078 0.000 1.067 250 F CA -0.085 57.843 58.000 -0.121 0.000 0.969 250 F CB 2.181 41.080 39.000 -0.168 0.000 1.332 250 F HN 0.776 nan 8.300 nan 0.000 0.490 251 M N 2.938 122.720 119.600 0.304 0.000 3.782 251 M HA -0.084 4.596 4.480 0.334 0.000 0.163 251 M C -2.974 173.377 176.300 0.084 0.000 1.472 251 M CA -0.458 54.919 55.300 0.129 0.000 1.012 251 M CB -1.361 31.277 32.600 0.064 0.000 1.326 251 M HN 0.209 nan 8.290 nan 0.000 0.424 252 P HA 0.685 nan 4.420 nan 0.000 0.307 252 P C -0.892 176.428 177.300 0.034 0.000 1.307 252 P CA -0.390 62.736 63.100 0.044 0.000 0.814 252 P CB 1.059 32.788 31.700 0.048 0.000 1.311 253 K N -0.807 119.603 120.400 0.016 0.000 2.934 253 K HA 0.205 4.725 4.320 0.334 0.000 0.210 253 K C -0.014 176.594 176.600 0.014 0.000 1.122 253 K CA -0.425 55.870 56.287 0.015 0.000 1.033 253 K CB -0.496 32.007 32.500 0.006 0.000 0.779 253 K HN 0.486 nan 8.250 nan 0.000 0.459 254 c N 1.784 120.396 118.600 0.020 0.000 2.568 254 c HA 0.007 4.777 4.570 0.334 0.000 0.401 254 c C 1.711 175.809 174.090 0.013 0.000 1.338 254 c CA 0.889 57.226 56.329 0.014 0.000 1.721 254 c CB -0.348 42.176 42.510 0.023 0.000 2.624 254 c HN 0.804 nan 8.230 nan 0.000 0.614 255 S N 3.503 119.208 115.700 0.007 0.000 4.002 255 S HA 0.275 4.945 4.470 0.334 0.000 0.167 255 S C -0.082 174.523 174.600 0.007 0.000 0.914 255 S CA -0.342 57.862 58.200 0.007 0.000 1.110 255 S CB -0.479 62.723 63.200 0.003 0.000 1.714 255 S HN 0.916 nan 8.310 nan 0.000 0.858 256 K N 1.876 122.279 120.400 0.004 0.000 2.319 256 K HA 0.476 4.997 4.320 0.334 0.000 0.265 256 K C -1.019 175.584 176.600 0.006 0.000 1.000 256 K CA -0.095 56.195 56.287 0.004 0.000 0.943 256 K CB 0.544 33.044 32.500 0.002 0.000 0.950 256 K HN 0.492 nan 8.250 nan 0.000 0.485 257 V N 0.204 120.123 119.914 0.008 0.000 3.048 257 V HA 0.500 4.820 4.120 0.334 0.000 0.303 257 V C -0.532 175.569 176.094 0.010 0.000 1.214 257 V CA -1.126 61.180 62.300 0.011 0.000 0.984 257 V CB 1.425 33.259 31.823 0.018 0.000 1.054 257 V HN 0.531 nan 8.190 nan 0.000 0.430 258 V N 1.494 121.414 119.914 0.010 0.000 3.302 258 V HA 0.747 5.067 4.120 0.334 0.000 0.304 258 V C -0.342 175.759 176.094 0.013 0.000 1.209 258 V CA -0.905 61.400 62.300 0.008 0.000 1.032 258 V CB 1.993 33.817 31.823 0.001 0.000 1.219 258 V HN 0.775 nan 8.190 nan 0.000 0.469 259 V N 0.839 120.758 119.914 0.007 0.000 2.444 259 V HA 0.772 5.092 4.120 0.334 0.000 0.294 259 V C -0.333 175.764 176.094 0.004 0.000 1.022 259 V CA 0.047 62.353 62.300 0.009 0.000 0.850 259 V CB 1.149 32.974 31.823 0.004 0.000 0.992 259 V HN 0.961 nan 8.190 nan 0.000 0.426 260 S N 2.989 118.694 115.700 0.009 0.000 2.578 260 S HA 0.694 5.365 4.470 0.334 0.000 0.272 260 S C -0.048 174.559 174.600 0.011 0.000 1.145 260 S CA 0.424 58.626 58.200 0.003 0.000 0.835 260 S CB 2.330 65.524 63.200 -0.011 0.000 1.104 260 S HN 0.780 nan 8.310 nan 0.000 0.458 261 S N 1.064 116.775 115.700 0.018 0.000 3.984 261 S HA 0.275 4.945 4.470 0.334 0.000 0.221 261 S C 0.382 175.022 174.600 0.067 0.000 1.149 261 S CA 0.593 58.812 58.200 0.033 0.000 0.950 261 S CB -0.673 62.553 63.200 0.044 0.000 1.216 261 S HN 0.997 nan 8.310 nan 0.000 0.547 262 c N 3.067 121.707 118.600 0.067 0.000 2.652 262 c HA 0.374 5.144 4.570 0.334 0.000 0.401 262 c C 0.379 174.560 174.090 0.152 0.000 1.292 262 c CA 0.589 56.971 56.329 0.088 0.000 1.785 262 c CB -0.356 42.189 42.510 0.059 0.000 2.659 262 c HN 0.678 nan 8.230 nan 0.000 0.634 263 T N 1.500 116.138 114.554 0.140 0.000 3.318 263 T HA 0.196 4.746 4.350 0.334 0.000 0.304 263 T C 0.784 175.517 174.700 0.056 0.000 1.051 263 T CA -0.542 61.674 62.100 0.193 0.000 1.546 263 T CB 0.176 69.174 68.868 0.217 0.000 0.875 263 T HN 0.842 nan 8.240 nan 0.000 0.578 264 R N 2.498 123.057 120.500 0.098 0.000 2.246 264 R HA 0.077 4.617 4.340 0.334 0.000 0.199 264 R C 2.312 178.652 176.300 0.067 0.000 0.984 264 R CA 0.677 56.804 56.100 0.046 0.000 1.015 264 R CB -0.720 29.616 30.300 0.060 0.000 0.930 264 R HN 0.604 nan 8.270 nan 0.000 0.475 265 M N 0.587 120.286 119.600 0.165 0.000 2.492 265 M HA -0.341 4.339 4.480 0.334 0.000 0.253 265 M C 1.820 178.230 176.300 0.183 0.000 1.038 265 M CA 2.341 57.777 55.300 0.226 0.000 1.046 265 M CB -1.124 31.668 32.600 0.321 0.000 1.330 265 M HN 0.063 nan 8.290 nan 0.000 0.440 266 M N 0.201 119.906 119.600 0.174 0.000 2.128 266 M HA -0.254 4.427 4.480 0.334 0.000 0.253 266 M C 2.164 178.531 176.300 0.112 0.000 1.079 266 M CA 2.545 57.983 55.300 0.231 0.000 1.082 266 M CB -1.510 31.216 32.600 0.209 0.000 1.335 266 M HN 0.595 nan 8.290 nan 0.000 0.401 267 E N -0.380 119.866 120.200 0.076 0.000 2.038 267 E HA -0.138 4.412 4.350 0.334 0.000 0.195 267 E C 0.981 177.599 176.600 0.031 0.000 1.000 267 E CA 1.659 58.089 56.400 0.050 0.000 0.803 267 E CB 0.218 29.945 29.700 0.045 0.000 0.750 267 E HN 0.471 nan 8.360 nan 0.000 0.448 268 T N 0.364 114.949 114.554 0.052 0.000 4.326 268 T HA 0.005 4.555 4.350 0.334 0.000 0.368 268 T C 0.446 175.162 174.700 0.025 0.000 1.189 268 T CA -0.053 62.072 62.100 0.043 0.000 0.907 268 T CB 0.161 69.074 68.868 0.076 0.000 1.887 268 T HN 0.288 nan 8.240 nan 0.000 0.509 269 Q N -0.333 119.513 119.800 0.076 0.000 2.445 269 Q HA 0.735 5.275 4.340 0.334 0.000 0.281 269 Q C -1.508 174.614 176.000 0.203 0.000 1.101 269 Q CA -0.927 54.941 55.803 0.108 0.000 0.833 269 Q CB 2.172 30.961 28.738 0.085 0.000 1.416 269 Q HN 0.665 nan 8.270 nan 0.000 0.451 270 T N -0.598 114.060 114.554 0.173 0.000 2.676 270 T HA 0.531 5.082 4.350 0.334 0.000 0.308 270 T C -1.326 172.867 174.700 -0.846 0.000 1.740 270 T CA -0.516 61.312 62.100 -0.453 0.000 0.982 270 T CB 1.089 69.716 68.868 -0.401 0.000 1.724 270 T HN 0.874 nan 8.240 nan 0.000 0.497 271 S N -0.853 114.287 115.700 -0.933 0.000 2.580 271 S HA 0.474 5.144 4.470 0.334 0.000 0.281 271 S C 0.276 174.673 174.600 -0.338 0.000 1.129 271 S CA -0.074 57.721 58.200 -0.674 0.000 0.862 271 S CB 1.067 63.999 63.200 -0.447 0.000 1.090 271 S HN 0.858 nan 8.310 nan 0.000 0.451 272 T N 2.401 116.866 114.554 -0.148 0.000 3.118 272 T HA 0.102 4.652 4.350 0.334 0.000 0.260 272 T C 0.961 175.742 174.700 0.135 0.000 1.139 272 T CA 0.483 62.615 62.100 0.054 0.000 1.085 272 T CB -0.183 68.738 68.868 0.088 0.000 0.934 272 T HN 0.648 nan 8.240 nan 0.000 0.518 273 W N 0.525 121.490 121.300 -0.559 0.000 3.305 273 W HA 0.287 5.145 4.660 0.330 0.000 0.252 273 W C -0.601 175.515 176.519 -0.671 0.000 0.929 273 W CA -0.460 56.376 57.345 -0.849 0.000 2.186 273 W CB 0.568 28.953 29.460 -1.791 0.000 1.174 273 W HN 0.077 nan 8.180 nan 0.000 0.589 274 F N 1.159 121.210 119.950 0.168 0.000 2.434 274 F HA 0.590 5.316 4.527 0.333 0.000 0.367 274 F C 0.523 176.281 175.800 -0.070 0.000 1.093 274 F CA -1.453 56.604 58.000 0.095 0.000 1.085 274 F CB -0.374 38.749 39.000 0.204 0.000 1.322 274 F HN -0.132 nan 8.300 nan 0.000 0.452 275 G N 2.055 110.863 108.800 0.013 0.000 2.241 275 G HA2 -0.087 4.073 3.960 0.334 0.000 0.235 275 G HA3 -0.087 4.073 3.960 0.334 0.000 0.235 275 G C 0.463 175.405 174.900 0.071 0.000 1.127 275 G CA -0.108 44.931 45.100 -0.103 0.000 0.867 275 G HN 0.679 nan 8.290 nan 0.000 0.473 276 F N 1.645 121.637 119.950 0.070 0.000 2.078 276 F HA 0.046 4.772 4.527 0.332 0.000 0.282 276 F C 1.663 177.483 175.800 0.034 0.000 1.246 276 F CA -0.067 57.959 58.000 0.043 0.000 1.116 276 F CB -0.111 38.890 39.000 0.001 0.000 0.995 276 F HN 0.261 nan 8.300 nan 0.000 0.499 277 N N 0.735 119.585 118.700 0.251 0.000 2.412 277 N HA 0.013 4.953 4.740 0.334 0.000 0.254 277 N C 0.601 176.175 175.510 0.107 0.000 1.232 277 N CA 0.615 53.741 53.050 0.127 0.000 0.880 277 N CB 1.197 39.735 38.487 0.084 0.000 1.076 277 N HN 0.524 nan 8.380 nan 0.000 0.458 278 G N 0.031 108.883 108.800 0.087 0.000 2.768 278 G HA2 0.039 4.199 3.960 0.334 0.000 0.201 278 G HA3 0.039 4.199 3.960 0.334 0.000 0.201 278 G C -0.408 174.522 174.900 0.050 0.000 1.089 278 G CA 0.163 45.309 45.100 0.077 0.000 0.787 278 G HN 0.616 nan 8.290 nan 0.000 0.547 279 T N -0.406 114.180 114.554 0.053 0.000 0.544 279 T HA -0.185 4.365 4.350 0.334 0.000 0.774 279 T C 0.509 175.237 174.700 0.047 0.000 0.992 279 T CA 0.447 62.571 62.100 0.039 0.000 4.075 279 T CB -0.300 68.574 68.868 0.011 0.000 2.302 279 T HN 0.815 nan 8.240 nan 0.000 0.398 280 R N 0.540 121.076 120.500 0.059 0.000 2.727 280 R HA -0.159 4.382 4.340 0.334 0.000 0.224 280 R C 0.662 177.032 176.300 0.116 0.000 0.789 280 R CA 0.830 56.978 56.100 0.081 0.000 0.532 280 R CB -1.274 29.055 30.300 0.048 0.000 1.130 280 R HN 1.062 nan 8.270 nan 0.000 0.511 281 A N 2.603 125.521 122.820 0.162 0.000 2.981 281 A HA 0.070 4.590 4.320 0.334 0.000 0.280 281 A C 0.058 177.846 177.584 0.340 0.000 1.797 281 A CA -0.056 52.113 52.037 0.221 0.000 1.456 281 A CB -0.120 18.994 19.000 0.189 0.000 1.057 281 A HN 0.622 nan 8.150 nan 0.000 0.602 282 E N 0.887 121.252 120.200 0.275 0.000 2.414 282 E HA -0.042 4.508 4.350 0.334 0.000 0.263 282 E C 1.410 178.187 176.600 0.295 0.000 1.000 282 E CA 0.341 56.889 56.400 0.248 0.000 0.914 282 E CB 0.520 30.364 29.700 0.240 0.000 0.948 282 E HN 0.814 nan 8.360 nan 0.000 0.444 283 N N 3.956 122.740 118.700 0.139 0.000 2.096 283 N HA -0.317 4.623 4.740 0.334 0.000 0.198 283 N C -0.305 175.298 175.510 0.155 0.000 1.017 283 N CA 1.812 54.934 53.050 0.121 0.000 0.889 283 N CB -0.135 38.279 38.487 -0.121 0.000 1.081 283 N HN 0.433 nan 8.380 nan 0.000 0.549 284 R N 1.026 121.576 120.500 0.083 0.000 2.513 284 R HA 0.038 4.578 4.340 0.334 0.000 0.333 284 R C -0.168 176.161 176.300 0.049 0.000 0.925 284 R CA 0.434 56.546 56.100 0.019 0.000 1.072 284 R CB -1.150 29.123 30.300 -0.044 0.000 0.914 284 R HN 0.217 nan 8.270 nan 0.000 0.408 285 T N 2.438 117.006 114.554 0.024 0.000 2.898 285 T HA -0.124 4.426 4.350 0.334 0.000 0.331 285 T C -0.126 174.505 174.700 -0.115 0.000 1.085 285 T CA 0.466 62.600 62.100 0.057 0.000 1.129 285 T CB 0.089 68.962 68.868 0.009 0.000 1.054 285 T HN 0.455 nan 8.240 nan 0.000 0.540 286 Y N 0.054 120.441 120.300 0.144 0.000 2.545 286 Y HA 0.512 5.261 4.550 0.333 0.000 0.348 286 Y C 0.661 176.665 175.900 0.173 0.000 1.002 286 Y CA -1.068 57.122 58.100 0.151 0.000 1.039 286 Y CB 1.747 40.366 38.460 0.265 0.000 1.271 286 Y HN 0.628 nan 8.280 nan 0.000 0.467 287 I N 0.113 120.862 120.570 0.299 0.000 3.966 287 I HA 0.331 4.701 4.170 0.334 0.000 0.324 287 I C -0.970 175.392 176.117 0.408 0.000 1.517 287 I CA -0.177 61.313 61.300 0.317 0.000 1.117 287 I CB -0.164 38.020 38.000 0.306 0.000 1.190 287 I HN 0.565 nan 8.210 nan 0.000 0.466 288 Y N 2.619 123.174 120.300 0.425 0.000 2.914 288 Y HA -0.136 4.613 4.550 0.333 0.000 0.381 288 Y C -0.103 176.112 175.900 0.525 0.000 1.223 288 Y CA 1.204 59.562 58.100 0.430 0.000 1.612 288 Y CB -0.057 38.636 38.460 0.388 0.000 1.092 288 Y HN 0.611 nan 8.280 nan 0.000 0.549 289 W N 7.313 128.856 121.300 0.404 0.000 3.211 289 W HA 0.320 5.181 4.660 0.334 0.000 0.335 289 W C -1.796 174.859 176.519 0.228 0.000 1.113 289 W CA -1.679 55.831 57.345 0.275 0.000 1.235 289 W CB 0.025 29.555 29.460 0.117 0.000 1.365 289 W HN 0.509 nan 8.180 nan 0.000 0.476 290 H N 3.908 123.374 119.070 0.660 0.000 2.864 290 H HA 0.608 5.364 4.556 0.334 0.000 0.281 290 H C 0.048 175.772 175.328 0.660 0.000 1.093 290 H CA 0.141 56.457 56.048 0.447 0.000 1.453 290 H CB 0.464 30.455 29.762 0.382 0.000 1.462 290 H HN 0.644 nan 8.280 nan 0.000 0.480 291 G N 3.758 112.986 108.800 0.713 0.000 2.437 291 G HA2 0.494 4.654 3.960 0.334 0.000 0.319 291 G HA3 0.494 4.654 3.960 0.334 0.000 0.319 291 G C -0.246 174.978 174.900 0.541 0.000 1.158 291 G CA -0.970 44.629 45.100 0.833 0.000 0.899 291 G HN 0.669 nan 8.290 nan 0.000 0.502 292 R N 0.755 121.505 120.500 0.417 0.000 2.499 292 R HA 0.125 4.665 4.340 0.334 0.000 0.252 292 R C -0.288 176.162 176.300 0.250 0.000 1.309 292 R CA -0.467 55.807 56.100 0.289 0.000 1.425 292 R CB 0.266 30.724 30.300 0.264 0.000 1.392 292 R HN 0.726 nan 8.270 nan 0.000 0.766 293 D N 0.124 120.696 120.400 0.287 0.000 3.617 293 D HA -0.296 4.545 4.640 0.334 0.000 0.204 293 D C 0.807 177.370 176.300 0.437 0.000 1.692 293 D CA 2.297 56.489 54.000 0.319 0.000 2.132 293 D CB -0.131 40.808 40.800 0.231 0.000 1.315 293 D HN 0.374 nan 8.370 nan 0.000 0.468 294 N N -1.224 117.681 118.700 0.341 0.000 2.496 294 N HA 0.057 4.997 4.740 0.334 0.000 0.262 294 N C -0.256 175.392 175.510 0.230 0.000 0.981 294 N CA 0.129 53.422 53.050 0.405 0.000 0.903 294 N CB 0.754 39.424 38.487 0.305 0.000 1.737 294 N HN 0.111 nan 8.380 nan 0.000 0.715 295 R N 1.564 122.155 120.500 0.152 0.000 2.280 295 R HA 0.498 5.038 4.340 0.334 0.000 0.326 295 R C -0.576 175.738 176.300 0.023 0.000 1.080 295 R CA 0.093 56.242 56.100 0.082 0.000 1.002 295 R CB 0.879 31.232 30.300 0.088 0.000 1.136 295 R HN -0.012 nan 8.270 nan 0.000 0.509 296 T N 1.876 116.382 114.554 -0.081 0.000 2.778 296 T HA 0.609 5.159 4.350 0.334 0.000 0.293 296 T C -0.638 173.886 174.700 -0.294 0.000 1.144 296 T CA -0.472 61.499 62.100 -0.216 0.000 1.010 296 T CB 1.941 70.675 68.868 -0.223 0.000 1.325 296 T HN 0.327 nan 8.240 nan 0.000 0.515 297 I N 0.938 121.280 120.570 -0.379 0.000 2.730 297 I HA 0.572 4.942 4.170 0.334 0.000 0.298 297 I C -1.233 174.776 176.117 -0.181 0.000 1.089 297 I CA -0.778 60.380 61.300 -0.236 0.000 1.041 297 I CB 1.983 39.911 38.000 -0.120 0.000 1.235 297 I HN 0.454 nan 8.210 nan 0.000 0.423 298 I N 2.360 122.868 120.570 -0.105 0.000 3.133 298 I HA 0.537 4.907 4.170 0.334 0.000 0.311 298 I C -0.233 175.961 176.117 0.128 0.000 1.072 298 I CA -0.511 60.796 61.300 0.012 0.000 1.015 298 I CB 1.960 39.909 38.000 -0.085 0.000 1.233 298 I HN 0.296 nan 8.210 nan 0.000 0.473 299 S N 2.478 118.315 115.700 0.228 0.000 2.609 299 S HA 0.450 5.120 4.470 0.334 0.000 0.250 299 S C -1.477 173.294 174.600 0.284 0.000 1.112 299 S CA -0.440 57.892 58.200 0.220 0.000 1.102 299 S CB 0.418 63.743 63.200 0.209 0.000 1.124 299 S HN 0.443 nan 8.310 nan 0.000 0.460 300 L N 4.771 126.134 121.223 0.232 0.000 2.326 300 L HA 0.613 5.153 4.340 0.334 0.000 0.278 300 L C -0.366 176.677 176.870 0.289 0.000 1.092 300 L CA 0.158 55.151 54.840 0.256 0.000 0.810 300 L CB 1.149 43.325 42.059 0.196 0.000 1.153 300 L HN 0.771 nan 8.230 nan 0.000 0.439 301 N N 4.186 123.091 118.700 0.342 0.000 2.594 301 N HA 0.184 5.125 4.740 0.334 0.000 0.280 301 N C -1.424 174.298 175.510 0.352 0.000 1.156 301 N CA -0.427 52.825 53.050 0.338 0.000 0.831 301 N CB 1.479 40.169 38.487 0.339 0.000 1.379 301 N HN 0.575 nan 8.380 nan 0.000 0.536 302 K N 3.057 123.625 120.400 0.280 0.000 2.203 302 K HA 0.239 4.759 4.320 0.334 0.000 0.251 302 K C 0.674 177.440 176.600 0.278 0.000 0.944 302 K CA -0.614 55.829 56.287 0.260 0.000 0.829 302 K CB 0.988 33.606 32.500 0.198 0.000 1.125 302 K HN 0.340 nan 8.250 nan 0.000 0.430 303 Y N 3.601 124.010 120.300 0.182 0.000 2.128 303 Y HA -0.143 4.608 4.550 0.334 0.000 0.284 303 Y C 0.111 176.152 175.900 0.234 0.000 1.154 303 Y CA 1.294 59.502 58.100 0.181 0.000 1.149 303 Y CB -0.366 38.185 38.460 0.151 0.000 0.976 303 Y HN 0.664 nan 8.280 nan 0.000 0.505 304 Y N 1.988 122.322 120.300 0.057 0.000 3.042 304 Y HA -0.275 4.474 4.550 0.332 0.000 0.350 304 Y C 0.434 176.232 175.900 -0.171 0.000 1.277 304 Y CA 0.221 58.300 58.100 -0.034 0.000 1.472 304 Y CB 0.149 38.640 38.460 0.052 0.000 1.308 304 Y HN 0.261 nan 8.280 nan 0.000 0.659 305 N N 2.522 121.078 118.700 -0.240 0.000 2.497 305 N HA 0.315 5.255 4.740 0.334 0.000 0.268 305 N C -1.514 173.936 175.510 -0.100 0.000 1.171 305 N CA -0.151 52.768 53.050 -0.220 0.000 0.948 305 N CB 0.815 39.149 38.487 -0.256 0.000 1.069 305 N HN 0.344 nan 8.380 nan 0.000 0.460 306 L N 1.363 122.550 121.223 -0.059 0.000 2.464 306 L HA 0.522 5.062 4.340 0.334 0.000 0.266 306 L C -0.863 175.976 176.870 -0.052 0.000 0.965 306 L CA -0.246 54.573 54.840 -0.035 0.000 0.833 306 L CB 2.161 44.194 42.059 -0.044 0.000 1.296 306 L HN 0.507 nan 8.230 nan 0.000 0.405 307 T N 4.553 119.095 114.554 -0.020 0.000 2.912 307 T HA 0.689 5.240 4.350 0.334 0.000 0.288 307 T C -0.725 173.913 174.700 -0.103 0.000 1.030 307 T CA -0.434 61.630 62.100 -0.059 0.000 1.020 307 T CB 1.705 70.544 68.868 -0.048 0.000 1.056 307 T HN 0.634 nan 8.240 nan 0.000 0.480 308 M N 2.863 122.320 119.600 -0.238 0.000 2.197 308 M HA 0.318 4.999 4.480 0.334 0.000 0.226 308 M C -1.315 174.758 176.300 -0.377 0.000 0.970 308 M CA -0.481 54.532 55.300 -0.478 0.000 1.036 308 M CB 0.843 33.206 32.600 -0.396 0.000 2.437 308 M HN 0.462 nan 8.290 nan 0.000 0.432 309 K N 3.104 123.345 120.400 -0.264 0.000 2.159 309 K HA 0.603 5.123 4.320 0.334 0.000 0.266 309 K C -1.468 175.157 176.600 0.041 0.000 0.975 309 K CA -0.470 55.734 56.287 -0.138 0.000 0.865 309 K CB 1.372 33.799 32.500 -0.120 0.000 1.087 309 K HN 0.734 nan 8.250 nan 0.000 0.446 310 c N 3.137 121.736 118.600 -0.002 0.000 2.365 310 c HA 0.444 5.214 4.570 0.334 0.000 0.351 310 c C 0.047 174.258 174.090 0.201 0.000 1.240 310 c CA -0.733 55.652 56.329 0.093 0.000 2.062 310 c CB 0.459 42.941 42.510 -0.048 0.000 2.387 310 c HN 0.834 nan 8.230 nan 0.000 0.537 311 R N 1.683 122.401 120.500 0.362 0.000 2.275 311 R HA 0.321 4.861 4.340 0.334 0.000 0.326 311 R C 1.220 177.651 176.300 0.219 0.000 0.973 311 R CA -0.007 56.326 56.100 0.388 0.000 0.854 311 R CB 0.829 31.648 30.300 0.865 0.000 1.156 311 R HN 1.049 nan 8.270 nan 0.000 0.487 312 G N 3.561 112.436 108.800 0.125 0.000 2.661 312 G HA2 -0.390 3.770 3.960 0.334 0.000 0.224 312 G HA3 -0.390 3.770 3.960 0.334 0.000 0.224 312 G C 0.773 175.711 174.900 0.064 0.000 1.114 312 G CA 1.097 46.237 45.100 0.068 0.000 0.751 312 G HN 0.815 nan 8.290 nan 0.000 0.609 342 W N 0.275 121.505 121.300 -0.117 0.000 3.042 342 W HA 0.508 5.366 4.660 0.329 0.000 0.337 342 W C -0.638 175.689 176.519 -0.319 0.000 1.086 342 W CA -1.096 56.127 57.345 -0.204 0.000 1.236 342 W CB 1.909 31.207 29.460 -0.270 0.000 1.381 342 W HN 0.047 nan 8.180 nan 0.000 0.472 343 c N 1.940 120.451 118.600 -0.148 0.000 2.411 343 c HA 0.638 5.408 4.570 0.334 0.000 0.330 343 c C -0.234 173.715 174.090 -0.236 0.000 1.224 343 c CA -0.230 55.982 56.329 -0.195 0.000 1.770 343 c CB 0.473 42.875 42.510 -0.180 0.000 2.297 343 c HN 0.625 nan 8.230 nan 0.000 0.507 344 W N 0.982 122.192 121.300 -0.150 0.000 2.655 344 W HA 0.824 5.681 4.660 0.329 0.000 0.358 344 W C -0.528 175.763 176.519 -0.380 0.000 1.100 344 W CA -0.689 56.624 57.345 -0.055 0.000 1.195 344 W CB 0.327 29.787 29.460 -0.000 0.000 1.403 344 W HN 0.423 nan 8.180 nan 0.000 0.589 345 F N -0.094 119.995 119.950 0.231 0.000 2.726 345 F HA 0.853 5.587 4.527 0.346 0.000 0.324 345 F C 0.455 176.280 175.800 0.042 0.000 1.140 345 F CA -1.471 56.577 58.000 0.079 0.000 0.964 345 F CB 1.878 40.892 39.000 0.023 0.000 1.399 345 F HN 0.457 nan 8.300 nan 0.000 0.491 346 G N -0.413 108.517 108.800 0.217 0.000 2.733 346 G HA2 0.626 4.787 3.960 0.334 0.000 0.297 346 G HA3 0.626 4.787 3.960 0.334 0.000 0.297 346 G C -1.010 173.912 174.900 0.037 0.000 1.452 346 G CA -0.086 45.067 45.100 0.089 0.000 0.940 346 G HN 1.344 nan 8.290 nan 0.000 0.547 347 G N -0.006 108.788 108.800 -0.010 0.000 2.359 347 G HA2 0.080 4.240 3.960 0.334 0.000 0.303 347 G HA3 0.080 4.240 3.960 0.334 0.000 0.303 347 G C -0.498 174.360 174.900 -0.071 0.000 1.293 347 G CA -0.689 44.369 45.100 -0.069 0.000 0.964 347 G HN 0.734 nan 8.290 nan 0.000 0.531 348 N N 1.032 119.649 118.700 -0.139 0.000 2.575 348 N HA 0.052 4.992 4.740 0.334 0.000 0.275 348 N C 1.213 176.720 175.510 -0.004 0.000 1.202 348 N CA -0.311 52.681 53.050 -0.096 0.000 0.945 348 N CB 0.236 38.610 38.487 -0.187 0.000 1.247 348 N HN 0.651 nan 8.380 nan 0.000 0.510 349 W N 2.142 123.334 121.300 -0.181 0.000 2.331 349 W HA -0.282 4.569 4.660 0.317 0.000 0.291 349 W C 1.779 178.109 176.519 -0.315 0.000 1.214 349 W CA 1.358 58.562 57.345 -0.234 0.000 1.228 349 W CB 0.202 29.454 29.460 -0.347 0.000 1.135 349 W HN 0.128 nan 8.180 nan 0.000 0.537 350 K N 1.113 121.247 120.400 -0.444 0.000 1.991 350 K HA -0.274 4.246 4.320 0.334 0.000 0.212 350 K C 1.809 178.093 176.600 -0.527 0.000 1.049 350 K CA 2.501 58.392 56.287 -0.659 0.000 0.932 350 K CB -1.088 31.169 32.500 -0.404 0.000 0.717 350 K HN -0.035 nan 8.250 nan 0.000 0.441 351 D N -0.407 119.834 120.400 -0.266 0.000 2.097 351 D HA -0.108 4.733 4.640 0.334 0.000 0.195 351 D C 1.696 177.897 176.300 -0.164 0.000 0.989 351 D CA 1.701 55.616 54.000 -0.142 0.000 0.827 351 D CB -0.452 40.385 40.800 0.061 0.000 0.966 351 D HN 0.317 nan 8.370 nan 0.000 0.456 352 A N 0.668 123.424 122.820 -0.107 0.000 1.869 352 A HA -0.227 4.294 4.320 0.334 0.000 0.218 352 A C 2.578 179.965 177.584 -0.328 0.000 1.203 352 A CA 1.946 53.924 52.037 -0.097 0.000 0.638 352 A CB -1.150 17.875 19.000 0.041 0.000 0.831 352 A HN 0.396 nan 8.150 nan 0.000 0.450 353 I N -0.295 119.853 120.570 -0.702 0.000 2.143 353 I HA -0.391 3.980 4.170 0.334 0.000 0.245 353 I C 2.530 178.415 176.117 -0.387 0.000 1.068 353 I CA 1.936 62.832 61.300 -0.672 0.000 1.326 353 I CB -0.367 37.058 38.000 -0.957 0.000 1.028 353 I HN 0.311 nan 8.210 nan 0.000 0.412 354 K N 0.481 120.665 120.400 -0.361 0.000 2.015 354 K HA -0.257 4.263 4.320 0.334 0.000 0.216 354 K C 1.998 178.485 176.600 -0.188 0.000 1.052 354 K CA 1.867 58.010 56.287 -0.240 0.000 0.937 354 K CB -0.542 31.833 32.500 -0.208 0.000 0.719 354 K HN 0.274 nan 8.250 nan 0.000 0.446 355 E N 0.855 120.947 120.200 -0.179 0.000 2.035 355 E HA -0.235 4.316 4.350 0.334 0.000 0.204 355 E C 1.880 178.404 176.600 -0.127 0.000 1.025 355 E CA 1.876 58.188 56.400 -0.147 0.000 0.835 355 E CB -0.548 29.067 29.700 -0.142 0.000 0.764 355 E HN 0.330 nan 8.360 nan 0.000 0.457 356 M N 1.550 121.079 119.600 -0.119 0.000 2.103 356 M HA -0.303 4.377 4.480 0.334 0.000 0.255 356 M C 1.892 178.124 176.300 -0.113 0.000 1.074 356 M CA 2.525 57.771 55.300 -0.090 0.000 1.090 356 M CB -0.432 32.123 32.600 -0.075 0.000 1.325 356 M HN 0.141 nan 8.290 nan 0.000 0.403 357 K N -0.881 119.434 120.400 -0.142 0.000 2.103 357 K HA -0.128 4.392 4.320 0.334 0.000 0.204 357 K C 1.881 178.407 176.600 -0.123 0.000 1.052 357 K CA 1.449 57.662 56.287 -0.125 0.000 0.945 357 K CB -0.572 31.851 32.500 -0.129 0.000 0.722 357 K HN 0.633 nan 8.250 nan 0.000 0.443 358 Q N 0.629 120.351 119.800 -0.131 0.000 2.170 358 Q HA -0.095 4.445 4.340 0.334 0.000 0.203 358 Q C 1.895 177.810 176.000 -0.142 0.000 0.976 358 Q CA 1.953 57.681 55.803 -0.125 0.000 0.858 358 Q CB -0.182 28.483 28.738 -0.122 0.000 0.907 358 Q HN 0.475 nan 8.270 nan 0.000 0.433 359 T N 1.874 116.341 114.554 -0.146 0.000 2.701 359 T HA -0.085 4.466 4.350 0.334 0.000 0.263 359 T C 1.776 176.302 174.700 -0.291 0.000 1.040 359 T CA 0.773 62.765 62.100 -0.180 0.000 1.147 359 T CB -0.195 68.607 68.868 -0.111 0.000 0.865 359 T HN 0.309 nan 8.240 nan 0.000 0.426 360 I N 2.061 122.502 120.570 -0.215 0.000 3.334 360 I HA -0.046 4.324 4.170 0.334 0.000 0.282 360 I C 1.366 177.353 176.117 -0.217 0.000 1.313 360 I CA 0.530 61.696 61.300 -0.223 0.000 1.396 360 I CB -0.028 37.888 38.000 -0.140 0.000 1.054 360 I HN 0.054 nan 8.210 nan 0.000 0.495 361 V N 0.489 120.277 119.914 -0.210 0.000 2.878 361 V HA -0.066 4.254 4.120 0.334 0.000 0.250 361 V C 2.191 178.197 176.094 -0.147 0.000 1.075 361 V CA 1.108 63.321 62.300 -0.144 0.000 1.096 361 V CB -0.548 31.207 31.823 -0.114 0.000 0.724 361 V HN 0.313 nan 8.190 nan 0.000 0.467 362 K N -0.343 119.916 120.400 -0.235 0.000 2.228 362 K HA -0.029 4.492 4.320 0.334 0.000 0.202 362 K C 2.084 178.728 176.600 0.074 0.000 1.051 362 K CA 1.060 57.283 56.287 -0.107 0.000 0.960 362 K CB -0.137 32.316 32.500 -0.079 0.000 0.743 362 K HN 0.563 nan 8.250 nan 0.000 0.458 363 H N -0.500 118.574 119.070 0.007 0.000 2.388 363 H HA 0.141 4.898 4.556 0.335 0.000 0.304 363 H C -1.348 174.024 175.328 0.072 0.000 1.049 363 H CA -0.475 55.594 56.048 0.035 0.000 1.371 363 H CB -1.891 27.907 29.762 0.060 0.000 1.436 363 H HN -0.030 nan 8.280 nan 0.000 0.544 364 P HA 0.105 nan 4.420 nan 0.000 0.262 364 P C 0.286 177.682 177.300 0.160 0.000 1.455 364 P CA 0.234 63.444 63.100 0.183 0.000 1.217 364 P CB 0.032 31.817 31.700 0.142 0.000 1.625 365 R N 1.310 121.910 120.500 0.167 0.000 2.571 365 R HA 0.240 4.780 4.340 0.334 0.000 0.259 365 R C 0.045 176.443 176.300 0.163 0.000 1.226 365 R CA -0.747 55.422 56.100 0.116 0.000 1.157 365 R CB 0.093 30.468 30.300 0.125 0.000 1.220 365 R HN 0.221 nan 8.270 nan 0.000 0.605 366 Y N 2.137 122.487 120.300 0.083 0.000 2.846 366 Y HA -0.182 4.569 4.550 0.335 0.000 0.352 366 Y C 1.720 177.663 175.900 0.072 0.000 1.298 366 Y CA 0.447 58.587 58.100 0.066 0.000 1.634 366 Y CB -0.177 38.309 38.460 0.045 0.000 1.214 366 Y HN 0.671 nan 8.280 nan 0.000 0.529 367 T N 0.318 115.062 114.554 0.318 0.000 2.639 367 T HA 0.123 4.673 4.350 0.334 0.000 0.261 367 T C 1.530 176.290 174.700 0.101 0.000 1.053 367 T CA 1.292 63.493 62.100 0.169 0.000 1.158 367 T CB -0.368 68.556 68.868 0.094 0.000 0.863 367 T HN 0.700 nan 8.240 nan 0.000 0.413 368 G N 0.328 109.172 108.800 0.073 0.000 4.170 368 G HA2 0.249 4.409 3.960 0.334 0.000 0.143 368 G HA3 0.249 4.409 3.960 0.334 0.000 0.143 368 G C 0.185 175.017 174.900 -0.114 0.000 1.261 368 G CA 0.072 45.152 45.100 -0.032 0.000 1.043 368 G HN 0.544 nan 8.290 nan 0.000 0.382 369 T N 3.016 117.542 114.554 -0.047 0.000 2.813 369 T HA 0.320 4.870 4.350 0.334 0.000 0.297 369 T C -0.108 174.570 174.700 -0.037 0.000 1.036 369 T CA -0.293 61.772 62.100 -0.057 0.000 1.044 369 T CB 0.530 69.390 68.868 -0.012 0.000 0.993 369 T HN 0.319 nan 8.240 nan 0.000 0.535 370 N N 3.627 122.304 118.700 -0.038 0.000 2.399 370 N HA 0.127 5.067 4.740 0.334 0.000 0.259 370 N C -0.349 175.250 175.510 0.148 0.000 1.160 370 N CA -0.147 52.952 53.050 0.083 0.000 0.946 370 N CB 0.226 38.730 38.487 0.029 0.000 1.156 370 N HN 0.477 nan 8.380 nan 0.000 0.489 371 N N 0.903 119.749 118.700 0.244 0.000 2.815 371 N HA 0.484 5.424 4.740 0.334 0.000 0.315 371 N C -0.468 175.097 175.510 0.091 0.000 1.320 371 N CA -0.247 52.887 53.050 0.141 0.000 0.846 371 N CB 1.342 39.914 38.487 0.142 0.000 1.344 371 N HN 0.233 nan 8.380 nan 0.000 0.593 372 T N 0.417 115.007 114.554 0.059 0.000 3.109 372 T HA 0.234 4.784 4.350 0.334 0.000 0.311 372 T C -1.359 173.360 174.700 0.032 0.000 1.011 372 T CA -0.726 61.396 62.100 0.037 0.000 1.026 372 T CB 1.398 70.285 68.868 0.033 0.000 1.047 372 T HN 0.260 nan 8.240 nan 0.000 0.448 373 D N 2.388 122.802 120.400 0.023 0.000 2.344 373 D HA 0.286 5.126 4.640 0.334 0.000 0.244 373 D C 0.224 176.541 176.300 0.028 0.000 1.134 373 D CA -0.190 53.827 54.000 0.027 0.000 0.930 373 D CB 1.221 42.029 40.800 0.014 0.000 1.175 373 D HN 0.363 nan 8.370 nan 0.000 0.437 374 K N 1.505 121.926 120.400 0.035 0.000 3.072 374 K HA 0.203 4.723 4.320 0.334 0.000 0.216 374 K C -0.939 175.689 176.600 0.045 0.000 1.253 374 K CA -0.299 56.010 56.287 0.037 0.000 0.891 374 K CB 0.409 32.931 32.500 0.037 0.000 1.224 374 K HN 0.390 nan 8.250 nan 0.000 0.570 375 I N 2.242 122.838 120.570 0.043 0.000 2.496 375 I HA 0.140 4.510 4.170 0.334 0.000 0.285 375 I C 0.032 176.188 176.117 0.065 0.000 1.080 375 I CA 0.142 61.472 61.300 0.050 0.000 1.404 375 I CB 0.609 38.631 38.000 0.037 0.000 1.403 375 I HN 0.442 nan 8.210 nan 0.000 0.539 376 N N 5.642 124.384 118.700 0.069 0.000 2.647 376 N HA 0.569 5.509 4.740 0.334 0.000 0.266 376 N C -1.415 174.143 175.510 0.080 0.000 1.373 376 N CA -0.592 52.507 53.050 0.081 0.000 0.807 376 N CB 2.657 41.187 38.487 0.071 0.000 1.513 376 N HN 0.333 nan 8.380 nan 0.000 0.505 377 L N -1.057 120.221 121.223 0.093 0.000 2.323 377 L HA 0.800 5.340 4.340 0.334 0.000 0.265 377 L C -0.051 176.870 176.870 0.086 0.000 1.012 377 L CA 0.135 55.029 54.840 0.091 0.000 0.820 377 L CB 2.087 44.219 42.059 0.123 0.000 1.334 377 L HN 0.729 nan 8.230 nan 0.000 0.427 378 T N 0.844 115.447 114.554 0.080 0.000 3.313 378 T HA 0.543 5.093 4.350 0.334 0.000 0.100 378 T C 0.225 174.978 174.700 0.089 0.000 0.720 378 T CA 0.336 62.485 62.100 0.082 0.000 0.639 378 T CB -0.163 68.746 68.868 0.069 0.000 1.286 378 T HN 1.615 nan 8.240 nan 0.000 0.246 379 A N 1.558 124.423 122.820 0.075 0.000 3.918 379 A HA 0.004 4.524 4.320 0.334 0.000 0.195 379 A C -1.384 176.247 177.584 0.079 0.000 1.294 379 A CA 0.474 52.557 52.037 0.077 0.000 1.096 379 A CB -2.704 16.352 19.000 0.093 0.000 1.037 379 A HN 0.490 nan 8.150 nan 0.000 0.722 380 P HA 0.573 nan 4.420 nan 0.000 0.290 380 P C 0.048 177.363 177.300 0.025 0.000 1.352 380 P CA 0.228 63.359 63.100 0.053 0.000 0.784 380 P CB 0.298 32.034 31.700 0.060 0.000 1.871 381 R N -1.752 118.773 120.500 0.042 0.000 5.315 381 R HA 0.190 4.731 4.340 0.334 0.000 0.275 381 R C 0.465 176.863 176.300 0.164 0.000 0.775 381 R CA 0.719 56.849 56.100 0.050 0.000 1.372 381 R CB -1.260 28.995 30.300 -0.076 0.000 1.427 381 R HN 0.895 nan 8.270 nan 0.000 0.646 382 G N 0.854 109.795 108.800 0.236 0.000 2.284 382 G HA2 -0.281 3.879 3.960 0.334 0.000 0.261 382 G HA3 -0.281 3.879 3.960 0.334 0.000 0.261 382 G C 0.352 175.384 174.900 0.221 0.000 0.997 382 G CA 0.636 45.929 45.100 0.322 0.000 0.621 382 G HN 1.211 nan 8.290 nan 0.000 0.534 383 G N -0.442 108.463 108.800 0.174 0.000 2.684 383 G HA2 0.626 4.786 3.960 0.334 0.000 0.290 383 G HA3 0.626 4.786 3.960 0.334 0.000 0.290 383 G C -1.701 173.247 174.900 0.080 0.000 1.425 383 G CA 0.320 45.491 45.100 0.118 0.000 0.822 383 G HN 0.687 nan 8.290 nan 0.000 0.482 384 D N 1.130 121.566 120.400 0.060 0.000 2.392 384 D HA 0.511 5.351 4.640 0.334 0.000 0.228 384 D C -1.581 174.742 176.300 0.038 0.000 1.074 384 D CA -1.130 52.898 54.000 0.048 0.000 0.838 384 D CB 2.004 42.828 40.800 0.040 0.000 1.067 384 D HN 0.268 nan 8.370 nan 0.000 0.511 385 P HA 0.501 nan 4.420 nan 0.000 0.325 385 P C -0.290 177.033 177.300 0.038 0.000 1.382 385 P CA -0.166 62.954 63.100 0.033 0.000 0.863 385 P CB 0.610 32.332 31.700 0.036 0.000 2.140 386 E N -1.297 118.934 120.200 0.051 0.000 2.397 386 E HA 0.257 4.808 4.350 0.334 0.000 0.194 386 E C -1.811 174.827 176.600 0.063 0.000 1.086 386 E CA -0.031 56.399 56.400 0.050 0.000 0.901 386 E CB -1.060 28.657 29.700 0.029 0.000 0.882 386 E HN 0.167 nan 8.360 nan 0.000 0.428 387 V N -0.603 119.376 119.914 0.109 0.000 3.087 387 V HA 0.700 5.021 4.120 0.334 0.000 0.306 387 V C -0.042 176.194 176.094 0.236 0.000 1.187 387 V CA -0.788 61.608 62.300 0.160 0.000 0.999 387 V CB 2.130 34.103 31.823 0.249 0.000 1.049 387 V HN 0.150 nan 8.190 nan 0.000 0.431 388 T N 2.491 117.159 114.554 0.189 0.000 3.029 388 T HA 0.612 5.162 4.350 0.334 0.000 0.346 388 T C -0.677 174.080 174.700 0.095 0.000 1.211 388 T CA 0.033 62.260 62.100 0.212 0.000 1.009 388 T CB -0.279 68.692 68.868 0.173 0.000 1.084 388 T HN 0.330 nan 8.240 nan 0.000 0.536 389 F N 2.492 122.447 119.950 0.009 0.000 2.377 389 F HA 0.692 5.422 4.527 0.338 0.000 0.328 389 F C 0.341 175.960 175.800 -0.302 0.000 1.094 389 F CA -1.299 56.639 58.000 -0.103 0.000 1.093 389 F CB 1.566 40.589 39.000 0.038 0.000 1.214 389 F HN 0.333 nan 8.300 nan 0.000 0.518 390 M N 2.991 122.372 119.600 -0.364 0.000 2.531 390 M HA 0.365 5.045 4.480 0.334 0.000 0.286 390 M C -1.913 174.201 176.300 -0.311 0.000 1.232 390 M CA -0.592 54.384 55.300 -0.540 0.000 0.877 390 M CB 2.120 33.992 32.600 -1.214 0.000 1.726 390 M HN 0.736 nan 8.290 nan 0.000 0.463 391 W N 3.008 123.993 121.300 -0.525 0.000 2.655 391 W HA 0.801 5.662 4.660 0.335 0.000 0.358 391 W C -1.815 174.486 176.519 -0.362 0.000 1.100 391 W CA -0.146 56.855 57.345 -0.575 0.000 1.195 391 W CB 1.607 30.588 29.460 -0.797 0.000 1.403 391 W HN 0.606 nan 8.180 nan 0.000 0.589 392 T N 4.375 118.209 114.554 -1.200 0.000 2.991 392 T HA 0.182 4.732 4.350 0.334 0.000 0.303 392 T C -1.293 172.684 174.700 -1.205 0.000 1.015 392 T CA -0.752 60.560 62.100 -1.313 0.000 1.007 392 T CB 1.101 69.653 68.868 -0.528 0.000 1.034 392 T HN 0.458 nan 8.240 nan 0.000 0.446 393 N N 2.072 120.012 118.700 -1.267 0.000 2.421 393 N HA 0.584 5.524 4.740 0.334 0.000 0.285 393 N C -0.999 174.343 175.510 -0.281 0.000 1.027 393 N CA -0.495 52.242 53.050 -0.522 0.000 0.918 393 N CB 0.835 39.176 38.487 -0.244 0.000 1.152 393 N HN 0.918 nan 8.380 nan 0.000 0.485 394 c N 2.620 121.095 118.600 -0.208 0.000 3.080 394 c HA 0.506 5.277 4.570 0.334 0.000 0.388 394 c C 0.275 174.301 174.090 -0.105 0.000 1.079 394 c CA -1.064 55.184 56.329 -0.136 0.000 1.289 394 c CB 0.055 42.464 42.510 -0.168 0.000 1.702 394 c HN 1.003 nan 8.230 nan 0.000 0.516 395 R N 1.545 122.001 120.500 -0.073 0.000 3.795 395 R HA 0.036 4.576 4.340 0.334 0.000 0.417 395 R C 1.071 177.359 176.300 -0.020 0.000 1.081 395 R CA 2.375 58.453 56.100 -0.037 0.000 1.031 395 R CB -1.591 28.690 30.300 -0.032 0.000 1.671 395 R HN 2.909 nan 8.270 nan 0.000 0.523 396 G N -1.371 107.391 108.800 -0.063 0.000 2.339 396 G HA2 -0.288 3.872 3.960 0.334 0.000 0.209 396 G HA3 -0.288 3.872 3.960 0.334 0.000 0.209 396 G C -0.162 174.755 174.900 0.028 0.000 1.015 396 G CA 0.087 45.189 45.100 0.003 0.000 0.635 396 G HN 0.470 nan 8.290 nan 0.000 0.499 397 E N 0.301 120.514 120.200 0.021 0.000 2.289 397 E HA 0.595 5.145 4.350 0.334 0.000 0.278 397 E C -0.712 175.952 176.600 0.107 0.000 1.032 397 E CA -0.541 55.955 56.400 0.160 0.000 0.854 397 E CB 0.154 29.922 29.700 0.112 0.000 1.046 397 E HN 0.127 nan 8.360 nan 0.000 0.409 398 F N 5.352 125.461 119.950 0.264 0.000 2.329 398 F HA 0.266 4.993 4.527 0.334 0.000 0.362 398 F C -0.580 175.433 175.800 0.355 0.000 1.113 398 F CA -0.569 57.677 58.000 0.409 0.000 1.212 398 F CB 0.031 39.152 39.000 0.202 0.000 1.509 398 F HN 0.222 nan 8.300 nan 0.000 0.546 399 L N 2.742 124.222 121.223 0.429 0.000 2.289 399 L HA 0.444 4.984 4.340 0.334 0.000 0.285 399 L C -0.735 176.254 176.870 0.198 0.000 1.049 399 L CA -0.896 54.087 54.840 0.238 0.000 0.804 399 L CB 0.566 42.653 42.059 0.046 0.000 1.195 399 L HN 0.321 nan 8.230 nan 0.000 0.428 400 Y N 1.254 121.648 120.300 0.157 0.000 2.361 400 Y HA 0.498 5.248 4.550 0.333 0.000 0.332 400 Y C -0.021 175.860 175.900 -0.031 0.000 1.101 400 Y CA -0.235 57.952 58.100 0.146 0.000 1.137 400 Y CB 1.869 40.463 38.460 0.224 0.000 1.207 400 Y HN 0.569 nan 8.280 nan 0.000 0.463 401 c N 2.966 121.554 118.600 -0.020 0.000 2.482 401 c HA 0.307 5.077 4.570 0.334 0.000 0.317 401 c C -0.047 173.565 174.090 -0.798 0.000 1.197 401 c CA -1.717 54.405 56.329 -0.344 0.000 1.432 401 c CB 1.198 43.497 42.510 -0.351 0.000 2.062 401 c HN 0.742 nan 8.230 nan 0.000 0.471 402 K N 2.494 122.379 120.400 -0.858 0.000 2.480 402 K HA 0.184 4.705 4.320 0.334 0.000 0.241 402 K C -0.128 176.134 176.600 -0.562 0.000 1.261 402 K CA 0.156 55.825 56.287 -1.030 0.000 1.193 402 K CB 0.102 32.270 32.500 -0.554 0.000 1.598 402 K HN 0.654 nan 8.250 nan 0.000 0.278 403 M N 2.294 121.571 119.600 -0.538 0.000 2.261 403 M HA 0.093 4.773 4.480 0.334 0.000 0.349 403 M C -0.265 175.925 176.300 -0.183 0.000 1.305 403 M CA 0.202 55.299 55.300 -0.339 0.000 1.240 403 M CB 0.041 32.316 32.600 -0.541 0.000 1.394 403 M HN 0.302 nan 8.290 nan 0.000 0.438 404 N N 1.446 120.053 118.700 -0.155 0.000 2.503 404 N HA 0.138 5.078 4.740 0.334 0.000 0.210 404 N C 0.445 175.866 175.510 -0.148 0.000 1.077 404 N CA 0.331 53.270 53.050 -0.185 0.000 0.855 404 N CB 0.180 38.454 38.487 -0.355 0.000 1.323 404 N HN 0.643 nan 8.380 nan 0.000 0.452 405 W N 0.742 122.017 121.300 -0.042 0.000 2.379 405 W HA 0.052 4.932 4.660 0.366 0.000 0.307 405 W C 1.718 178.143 176.519 -0.157 0.000 1.200 405 W CA 0.250 57.524 57.345 -0.119 0.000 1.297 405 W CB -0.527 28.897 29.460 -0.059 0.000 1.140 405 W HN -0.037 nan 8.180 nan 0.000 0.507 406 F N 0.468 120.486 119.950 0.113 0.000 2.184 406 F HA -0.166 4.570 4.527 0.350 0.000 0.301 406 F C 0.653 176.645 175.800 0.320 0.000 1.076 406 F CA 1.221 59.359 58.000 0.231 0.000 1.295 406 F CB -0.039 39.012 39.000 0.085 0.000 1.026 406 F HN -0.310 nan 8.300 nan 0.000 0.494 407 L N 0.821 122.228 121.223 0.307 0.000 2.556 407 L HA 0.267 4.807 4.340 0.334 0.000 0.243 407 L C 0.159 176.944 176.870 -0.141 0.000 1.331 407 L CA -0.213 54.769 54.840 0.236 0.000 0.927 407 L CB 0.519 42.829 42.059 0.418 0.000 1.219 407 L HN -0.013 nan 8.230 nan 0.000 0.490 408 N N 0.822 119.141 118.700 -0.635 0.000 2.118 408 N HA 0.088 5.028 4.740 0.334 0.000 0.226 408 N C -0.972 174.324 175.510 -0.358 0.000 1.305 408 N CA -0.219 52.535 53.050 -0.494 0.000 0.890 408 N CB 0.641 38.800 38.487 -0.547 0.000 1.118 408 N HN 0.344 nan 8.380 nan 0.000 0.511 409 W N 2.319 123.692 121.300 0.121 0.000 2.331 409 W HA 0.480 5.308 4.660 0.279 0.000 0.306 409 W C 0.521 177.075 176.519 0.059 0.000 1.162 409 W CA -1.070 56.319 57.345 0.074 0.000 1.232 409 W CB 0.251 29.740 29.460 0.047 0.000 1.235 409 W HN -0.261 nan 8.180 nan 0.000 0.479 410 V N 0.378 120.425 119.914 0.223 0.000 2.439 410 V HA 0.507 4.827 4.120 0.334 0.000 0.282 410 V C -0.223 175.947 176.094 0.126 0.000 1.039 410 V CA -1.148 61.238 62.300 0.144 0.000 0.913 410 V CB 1.254 33.133 31.823 0.095 0.000 0.983 410 V HN 0.573 nan 8.190 nan 0.000 0.460 411 E N 2.568 122.824 120.200 0.093 0.000 2.191 411 E HA 0.652 5.203 4.350 0.334 0.000 0.274 411 E C -1.262 175.361 176.600 0.038 0.000 0.948 411 E CA -0.311 56.123 56.400 0.055 0.000 0.802 411 E CB 1.895 31.617 29.700 0.037 0.000 1.137 411 E HN 0.968 nan 8.360 nan 0.000 0.397 412 D N -0.057 120.356 120.400 0.021 0.000 2.581 412 D HA 0.241 5.081 4.640 0.334 0.000 0.232 412 D C 0.379 176.678 176.300 -0.002 0.000 1.143 412 D CA -0.713 53.295 54.000 0.015 0.000 0.881 412 D CB 1.542 42.354 40.800 0.019 0.000 1.500 412 D HN 0.273 nan 8.370 nan 0.000 0.458 413 R N 0.387 120.886 120.500 -0.002 0.000 2.126 413 R HA -0.025 4.515 4.340 0.334 0.000 0.224 413 R C -0.461 175.829 176.300 -0.017 0.000 1.128 413 R CA 1.255 57.346 56.100 -0.014 0.000 0.895 413 R CB 0.095 30.388 30.300 -0.012 0.000 0.817 413 R HN 0.413 nan 8.270 nan 0.000 0.435 414 D N 0.624 121.018 120.400 -0.010 0.000 2.425 414 D HA 0.277 5.118 4.640 0.334 0.000 0.240 414 D C -0.903 175.395 176.300 -0.003 0.000 1.080 414 D CA -0.308 53.687 54.000 -0.010 0.000 0.836 414 D CB 2.174 42.968 40.800 -0.009 0.000 1.125 414 D HN 0.025 nan 8.370 nan 0.000 0.525 415 V N 1.280 121.191 119.914 -0.005 0.000 3.204 415 V HA 0.730 5.050 4.120 0.334 0.000 0.316 415 V C 0.334 176.429 176.094 0.002 0.000 1.160 415 V CA -0.538 61.763 62.300 0.001 0.000 1.044 415 V CB 2.288 34.112 31.823 0.003 0.000 1.136 415 V HN 0.544 nan 8.190 nan 0.000 0.455 416 T N 0.325 114.883 114.554 0.006 0.000 2.889 416 T HA 0.409 4.959 4.350 0.334 0.000 0.315 416 T C -0.257 174.449 174.700 0.010 0.000 1.291 416 T CA -0.518 61.585 62.100 0.006 0.000 1.028 416 T CB 1.495 70.367 68.868 0.007 0.000 1.235 416 T HN 0.734 nan 8.240 nan 0.000 0.491 417 N N -0.490 118.216 118.700 0.009 0.000 2.167 417 N HA 0.056 4.996 4.740 0.334 0.000 0.234 417 N C 1.538 177.053 175.510 0.009 0.000 1.312 417 N CA -0.200 52.857 53.050 0.011 0.000 0.861 417 N CB 0.840 39.334 38.487 0.012 0.000 1.217 417 N HN 0.442 nan 8.380 nan 0.000 0.504 418 Q N 0.726 120.531 119.800 0.008 0.000 1.990 418 Q HA -0.069 4.472 4.340 0.334 0.000 0.200 418 Q C 1.689 177.694 176.000 0.009 0.000 0.980 418 Q CA 1.203 57.011 55.803 0.008 0.000 0.832 418 Q CB -0.039 28.703 28.738 0.007 0.000 0.897 418 Q HN 0.283 nan 8.270 nan 0.000 0.427 419 R N 0.269 120.775 120.500 0.009 0.000 2.127 419 R HA 0.048 4.588 4.340 0.334 0.000 0.217 419 R C -1.187 175.120 176.300 0.011 0.000 1.074 419 R CA -0.103 56.003 56.100 0.010 0.000 0.991 419 R CB -0.658 29.648 30.300 0.010 0.000 0.895 419 R HN 0.203 nan 8.270 nan 0.000 0.450 420 P HA -0.083 nan 4.420 nan 0.000 0.271 420 P C -0.731 176.575 177.300 0.010 0.000 1.233 420 P CA 0.283 63.391 63.100 0.013 0.000 0.795 420 P CB 0.454 32.163 31.700 0.016 0.000 0.936 421 K N 1.216 121.623 120.400 0.011 0.000 2.098 421 K HA 0.237 4.757 4.320 0.334 0.000 0.257 421 K C -0.267 176.328 176.600 -0.009 0.000 0.999 421 K CA -0.333 55.957 56.287 0.005 0.000 0.924 421 K CB 0.634 33.140 32.500 0.011 0.000 1.028 421 K HN 0.483 nan 8.250 nan 0.000 0.466 422 E N 3.412 123.596 120.200 -0.026 0.000 2.294 422 E HA 0.236 4.786 4.350 0.334 0.000 0.272 422 E C -1.538 175.001 176.600 -0.102 0.000 0.896 422 E CA -0.572 55.782 56.400 -0.078 0.000 0.802 422 E CB 1.176 30.827 29.700 -0.082 0.000 1.267 422 E HN 0.583 nan 8.360 nan 0.000 0.406 423 R N 2.352 122.764 120.500 -0.147 0.000 2.837 423 R HA 0.487 5.027 4.340 0.334 0.000 0.271 423 R C -0.633 175.514 176.300 -0.254 0.000 0.993 423 R CA -0.987 55.039 56.100 -0.124 0.000 0.931 423 R CB 1.506 31.786 30.300 -0.033 0.000 1.206 423 R HN 0.437 nan 8.270 nan 0.000 0.474 424 H N 2.001 121.054 119.070 -0.028 0.000 2.556 424 H HA 0.381 4.940 4.556 0.006 0.000 0.310 424 H C -0.321 174.938 175.328 -0.114 0.000 1.057 424 H CA -0.409 55.608 56.048 -0.051 0.000 1.264 424 H CB 0.956 30.695 29.762 -0.038 0.000 1.404 424 H HN 0.131 nan 8.280 nan 0.000 0.462 425 R N 2.904 123.376 120.500 -0.047 0.000 2.750 425 R HA 0.564 5.104 4.340 0.334 0.000 0.281 425 R C 0.190 176.368 176.300 -0.204 0.000 0.972 425 R CA -0.742 55.214 56.100 -0.240 0.000 0.912 425 R CB 2.608 32.697 30.300 -0.352 0.000 1.187 425 R HN 0.688 nan 8.270 nan 0.000 0.464 426 R N 0.791 121.096 120.500 -0.326 0.000 2.885 426 R HA 0.554 5.094 4.340 0.334 0.000 0.260 426 R C -0.588 175.417 176.300 -0.492 0.000 1.107 426 R CA -1.062 54.853 56.100 -0.308 0.000 0.978 426 R CB 1.860 32.026 30.300 -0.224 0.000 1.227 426 R HN 0.500 nan 8.270 nan 0.000 0.473 427 N N 0.029 118.313 118.700 -0.693 0.000 2.367 427 N HA 0.378 5.318 4.740 0.334 0.000 0.278 427 N C -1.660 173.332 175.510 -0.863 0.000 1.117 427 N CA -0.271 52.383 53.050 -0.660 0.000 0.867 427 N CB 2.310 40.661 38.487 -0.227 0.000 1.649 427 N HN 0.409 nan 8.380 nan 0.000 0.479 428 Y N -1.013 119.343 120.300 0.094 0.000 2.974 428 Y HA 0.645 5.405 4.550 0.349 0.000 0.310 428 Y C -0.471 175.538 175.900 0.182 0.000 1.551 428 Y CA -0.895 57.230 58.100 0.042 0.000 1.084 428 Y CB 0.892 39.273 38.460 -0.131 0.000 1.446 428 Y HN 0.056 nan 8.280 nan 0.000 0.472 429 V N 1.385 121.501 119.914 0.337 0.000 2.524 429 V HA 0.350 4.670 4.120 0.334 0.000 0.297 429 V C -2.692 173.294 176.094 -0.181 0.000 1.035 429 V CA -1.700 60.678 62.300 0.129 0.000 0.867 429 V CB 1.948 33.783 31.823 0.021 0.000 1.004 429 V HN 0.551 nan 8.190 nan 0.000 0.426 430 P HA 0.170 nan 4.420 nan 0.000 0.226 430 P C -0.006 176.893 177.300 -0.669 0.000 1.783 430 P CA -0.137 62.604 63.100 -0.598 0.000 0.980 430 P CB -0.059 31.624 31.700 -0.029 0.000 1.967 431 c N 1.799 119.903 118.600 -0.827 0.000 2.601 431 c HA 0.297 5.067 4.570 0.334 0.000 0.409 431 c C 0.767 174.578 174.090 -0.466 0.000 1.293 431 c CA -0.030 56.010 56.329 -0.482 0.000 2.101 431 c CB -0.743 41.546 42.510 -0.369 0.000 2.639 431 c HN 0.508 nan 8.230 nan 0.000 0.592 432 H N 2.364 121.293 119.070 -0.234 0.000 3.092 432 H HA 0.310 5.065 4.556 0.332 0.000 0.308 432 H C -0.275 175.077 175.328 0.040 0.000 1.047 432 H CA -0.271 55.701 56.048 -0.127 0.000 1.466 432 H CB 1.003 30.703 29.762 -0.103 0.000 1.597 432 H HN 0.620 nan 8.280 nan 0.000 0.512 433 I N 3.232 123.834 120.570 0.053 0.000 2.996 433 I HA -0.171 4.199 4.170 0.334 0.000 0.311 433 I C 0.860 177.109 176.117 0.220 0.000 1.219 433 I CA 0.911 62.312 61.300 0.169 0.000 1.452 433 I CB 0.252 38.320 38.000 0.113 0.000 1.319 433 I HN 0.333 nan 8.210 nan 0.000 0.564 434 R N 5.829 126.524 120.500 0.325 0.000 2.738 434 R HA 0.130 4.670 4.340 0.334 0.000 0.280 434 R C 0.743 177.149 176.300 0.176 0.000 1.456 434 R CA -0.420 55.783 56.100 0.172 0.000 1.612 434 R CB 0.988 31.241 30.300 -0.078 0.000 1.286 434 R HN 0.694 nan 8.270 nan 0.000 0.660 435 Q N 0.281 120.177 119.800 0.159 0.000 2.165 435 Q HA -0.198 4.343 4.340 0.334 0.000 0.215 435 Q C 0.633 176.639 176.000 0.011 0.000 1.010 435 Q CA 1.620 57.490 55.803 0.112 0.000 0.896 435 Q CB -0.336 28.454 28.738 0.087 0.000 0.956 435 Q HN 0.333 nan 8.270 nan 0.000 0.413 436 I N 2.719 123.277 120.570 -0.021 0.000 2.357 436 I HA 0.002 4.372 4.170 0.334 0.000 0.300 436 I C 0.553 176.600 176.117 -0.118 0.000 1.159 436 I CA -0.006 61.241 61.300 -0.088 0.000 1.339 436 I CB -0.522 37.430 38.000 -0.080 0.000 1.458 436 I HN 0.138 nan 8.210 nan 0.000 0.577 437 I N 2.964 123.462 120.570 -0.121 0.000 2.421 437 I HA 0.191 4.561 4.170 0.334 0.000 0.291 437 I C 1.014 176.992 176.117 -0.232 0.000 1.089 437 I CA 0.199 61.433 61.300 -0.111 0.000 1.354 437 I CB 0.294 38.383 38.000 0.150 0.000 1.413 437 I HN 0.397 nan 8.210 nan 0.000 0.513 438 N N 4.752 123.190 118.700 -0.437 0.000 2.567 438 N HA -0.049 4.891 4.740 0.334 0.000 0.195 438 N C -0.324 175.040 175.510 -0.243 0.000 1.242 438 N CA 0.446 53.285 53.050 -0.351 0.000 0.884 438 N CB -0.149 38.076 38.487 -0.436 0.000 1.007 438 N HN 0.861 nan 8.380 nan 0.000 0.450 439 T N 0.252 114.737 114.554 -0.114 0.000 0.551 439 T HA -0.205 4.345 4.350 0.334 0.000 0.773 439 T C 1.110 175.770 174.700 -0.066 0.000 0.992 439 T CA 1.071 63.137 62.100 -0.057 0.000 4.070 439 T CB -0.482 68.266 68.868 -0.200 0.000 2.299 439 T HN 0.572 nan 8.240 nan 0.000 0.397 440 W N 4.074 125.179 121.300 -0.325 0.000 2.487 440 W HA 0.019 4.880 4.660 0.336 0.000 0.320 440 W C 2.260 178.648 176.519 -0.218 0.000 1.149 440 W CA 0.897 58.063 57.345 -0.298 0.000 1.342 440 W CB -0.958 28.363 29.460 -0.231 0.000 1.200 440 W HN 0.935 nan 8.180 nan 0.000 0.464 441 H N 0.767 119.621 119.070 -0.359 0.000 2.538 441 H HA 0.057 4.814 4.556 0.334 0.000 0.294 441 H C -0.203 174.890 175.328 -0.392 0.000 1.083 441 H CA 1.159 56.985 56.048 -0.370 0.000 1.233 441 H CB -0.410 29.034 29.762 -0.530 0.000 1.360 441 H HN 0.197 nan 8.280 nan 0.000 0.571 442 K N 0.785 121.130 120.400 -0.091 0.000 2.589 442 K HA 0.220 4.740 4.320 0.334 0.000 0.253 442 K C -0.999 175.532 176.600 -0.115 0.000 0.974 442 K CA -0.495 55.709 56.287 -0.139 0.000 0.835 442 K CB 2.318 34.709 32.500 -0.182 0.000 1.272 442 K HN -0.064 nan 8.250 nan 0.000 0.444 443 V N 3.949 123.811 119.914 -0.088 0.000 2.032 443 V HA 0.152 4.472 4.120 0.334 0.000 0.233 443 V C 0.781 176.819 176.094 -0.093 0.000 1.578 443 V CA 0.844 63.088 62.300 -0.093 0.000 1.560 443 V CB -1.124 30.658 31.823 -0.067 0.000 1.556 443 V HN 0.802 nan 8.190 nan 0.000 0.496 444 G N 2.437 111.163 108.800 -0.123 0.000 3.251 444 G HA2 0.762 4.922 3.960 0.334 0.000 0.248 444 G HA3 0.762 4.922 3.960 0.334 0.000 0.248 444 G C -0.985 173.812 174.900 -0.171 0.000 1.320 444 G CA -0.860 44.160 45.100 -0.133 0.000 0.982 444 G HN 0.407 nan 8.290 nan 0.000 0.575 445 K N -0.171 120.108 120.400 -0.202 0.000 2.527 445 K HA 0.482 5.002 4.320 0.334 0.000 0.260 445 K C -1.214 175.194 176.600 -0.321 0.000 0.937 445 K CA -0.810 55.340 56.287 -0.229 0.000 0.826 445 K CB 2.345 34.731 32.500 -0.190 0.000 1.359 445 K HN 0.575 nan 8.250 nan 0.000 0.434 446 N N 0.259 118.761 118.700 -0.329 0.000 2.972 446 N HA 0.601 5.541 4.740 0.334 0.000 0.262 446 N C -1.483 173.813 175.510 -0.357 0.000 1.478 446 N CA -0.622 52.154 53.050 -0.456 0.000 0.841 446 N CB 1.884 39.988 38.487 -0.638 0.000 1.512 446 N HN 0.176 nan 8.380 nan 0.000 0.548 447 V N -0.219 119.415 119.914 -0.466 0.000 3.258 447 V HA 0.562 4.883 4.120 0.334 0.000 0.299 447 V C -1.764 173.995 176.094 -0.558 0.000 1.376 447 V CA -0.655 61.426 62.300 -0.365 0.000 1.063 447 V CB 2.570 34.234 31.823 -0.265 0.000 1.103 447 V HN 0.753 nan 8.190 nan 0.000 0.451 448 Y N 0.446 120.596 120.300 -0.250 0.000 2.592 448 Y HA 0.566 5.316 4.550 0.333 0.000 0.334 448 Y C -0.800 175.024 175.900 -0.127 0.000 1.136 448 Y CA -1.047 56.900 58.100 -0.255 0.000 1.042 448 Y CB 2.174 40.319 38.460 -0.524 0.000 1.325 448 Y HN 0.444 nan 8.280 nan 0.000 0.457 449 L N 5.540 126.912 121.223 0.248 0.000 2.288 449 L HA 0.431 4.971 4.340 0.334 0.000 0.283 449 L C -2.306 174.652 176.870 0.147 0.000 1.072 449 L CA -1.547 53.382 54.840 0.148 0.000 0.862 449 L CB -0.374 41.753 42.059 0.115 0.000 1.245 449 L HN 0.338 nan 8.230 nan 0.000 0.432 450 P HA 0.697 nan 4.420 nan 0.000 0.284 450 P C -2.573 174.810 177.300 0.137 0.000 1.287 450 P CA -1.146 62.082 63.100 0.214 0.000 0.824 450 P CB 0.497 32.379 31.700 0.303 0.000 1.180 451 P HA 0.695 nan 4.420 nan 0.000 0.328 451 P C -1.107 176.242 177.300 0.082 0.000 1.288 451 P CA -0.716 62.435 63.100 0.085 0.000 0.786 451 P CB 1.379 33.121 31.700 0.070 0.000 1.388 452 R N -1.506 119.029 120.500 0.059 0.000 3.112 452 R HA 0.154 4.694 4.340 0.334 0.000 0.271 452 R C -1.375 174.947 176.300 0.035 0.000 1.008 452 R CA -0.375 55.754 56.100 0.049 0.000 0.903 452 R CB 0.780 31.113 30.300 0.055 0.000 1.267 452 R HN 0.470 nan 8.270 nan 0.000 0.514 453 E N 2.428 122.644 120.200 0.026 0.000 3.269 453 E HA 0.188 4.739 4.350 0.334 0.000 0.221 453 E C 0.762 177.373 176.600 0.018 0.000 1.113 453 E CA 0.042 56.453 56.400 0.019 0.000 1.385 453 E CB 1.272 30.979 29.700 0.011 0.000 1.345 453 E HN 0.955 nan 8.360 nan 0.000 0.435 454 G N 2.898 111.712 108.800 0.024 0.000 3.773 454 G HA2 -0.397 3.763 3.960 0.334 0.000 0.355 454 G HA3 -0.397 3.763 3.960 0.334 0.000 0.355 454 G C 0.423 175.337 174.900 0.023 0.000 1.323 454 G CA 0.892 46.006 45.100 0.024 0.000 1.103 454 G HN 0.522 nan 8.290 nan 0.000 0.716 455 D N 1.579 121.990 120.400 0.018 0.000 2.517 455 D HA 0.411 5.251 4.640 0.334 0.000 0.220 455 D C 0.031 176.337 176.300 0.010 0.000 1.158 455 D CA -0.459 53.551 54.000 0.017 0.000 0.992 455 D CB 0.081 40.889 40.800 0.013 0.000 1.058 455 D HN 0.418 nan 8.370 nan 0.000 0.516 456 L N 2.860 124.090 121.223 0.012 0.000 2.292 456 L HA 0.484 5.024 4.340 0.334 0.000 0.284 456 L C -0.573 176.300 176.870 0.004 0.000 1.065 456 L CA 0.004 54.845 54.840 0.002 0.000 0.806 456 L CB 1.701 43.760 42.059 0.001 0.000 1.175 456 L HN 0.056 nan 8.230 nan 0.000 0.431 457 T N 4.382 118.930 114.554 -0.010 0.000 3.241 457 T HA 0.234 4.784 4.350 0.334 0.000 0.387 457 T C 0.207 174.887 174.700 -0.033 0.000 1.451 457 T CA -0.323 61.777 62.100 -0.001 0.000 1.363 457 T CB -0.240 68.625 68.868 -0.006 0.000 1.074 457 T HN 0.804 nan 8.240 nan 0.000 0.598 458 c N 3.160 121.736 118.600 -0.040 0.000 2.696 458 c HA 0.071 4.841 4.570 0.334 0.000 0.388 458 c C 1.002 175.018 174.090 -0.124 0.000 1.286 458 c CA 0.634 56.908 56.329 -0.091 0.000 1.674 458 c CB -0.655 41.793 42.510 -0.104 0.000 2.596 458 c HN 0.938 nan 8.230 nan 0.000 0.613 459 N N 0.084 118.668 118.700 -0.193 0.000 2.745 459 N HA 0.576 5.516 4.740 0.334 0.000 0.256 459 N C -1.747 173.530 175.510 -0.388 0.000 1.268 459 N CA -0.282 52.622 53.050 -0.243 0.000 0.887 459 N CB 1.992 40.365 38.487 -0.190 0.000 1.575 459 N HN 0.730 nan 8.380 nan 0.000 0.496 460 S N -0.283 115.133 115.700 -0.474 0.000 2.580 460 S HA 0.305 4.975 4.470 0.334 0.000 0.281 460 S C -1.538 172.763 174.600 -0.500 0.000 1.129 460 S CA -0.725 57.023 58.200 -0.754 0.000 0.862 460 S CB 1.266 63.397 63.200 -1.781 0.000 1.090 460 S HN 0.588 nan 8.310 nan 0.000 0.451 461 T N 1.843 116.189 114.554 -0.346 0.000 2.817 461 T HA 0.580 5.131 4.350 0.334 0.000 0.293 461 T C -0.242 174.481 174.700 0.038 0.000 0.964 461 T CA -0.280 61.745 62.100 -0.126 0.000 1.085 461 T CB 0.181 69.014 68.868 -0.059 0.000 0.921 461 T HN 0.350 nan 8.240 nan 0.000 0.502 462 V N 5.556 125.500 119.914 0.050 0.000 2.607 462 V HA 0.468 4.788 4.120 0.334 0.000 0.289 462 V C 1.007 177.180 176.094 0.132 0.000 1.053 462 V CA -0.142 62.248 62.300 0.150 0.000 0.996 462 V CB 1.518 33.313 31.823 -0.047 0.000 0.995 462 V HN 1.202 nan 8.190 nan 0.000 0.476 463 T N 0.907 115.582 114.554 0.202 0.000 3.608 463 T HA 0.015 4.565 4.350 0.334 0.000 0.293 463 T C 0.589 175.425 174.700 0.227 0.000 0.933 463 T CA 0.039 62.245 62.100 0.176 0.000 1.081 463 T CB 0.374 69.328 68.868 0.144 0.000 1.166 463 T HN 0.475 nan 8.240 nan 0.000 0.500 464 S N 2.727 118.570 115.700 0.238 0.000 3.158 464 S HA 0.488 5.158 4.470 0.334 0.000 0.215 464 S C -0.242 174.516 174.600 0.264 0.000 1.359 464 S CA -0.401 57.928 58.200 0.214 0.000 0.974 464 S CB -0.120 63.158 63.200 0.130 0.000 1.336 464 S HN 0.379 nan 8.310 nan 0.000 0.488 465 L N 4.738 126.175 121.223 0.356 0.000 2.455 465 L HA 0.434 4.974 4.340 0.334 0.000 0.272 465 L C -0.255 176.738 176.870 0.204 0.000 1.174 465 L CA -0.359 54.726 54.840 0.409 0.000 0.869 465 L CB 0.274 42.671 42.059 0.563 0.000 1.130 465 L HN 0.542 nan 8.230 nan 0.000 0.474 466 I N 3.765 124.373 120.570 0.064 0.000 3.023 466 I HA 1.008 5.378 4.170 0.334 0.000 0.312 466 I C -0.577 175.482 176.117 -0.097 0.000 1.056 466 I CA -0.271 61.023 61.300 -0.012 0.000 1.033 466 I CB 2.043 40.016 38.000 -0.046 0.000 1.233 466 I HN 0.720 nan 8.210 nan 0.000 0.462 467 A N 2.555 125.324 122.820 -0.086 0.000 2.569 467 A HA 0.514 5.034 4.320 0.334 0.000 0.292 467 A C -1.626 175.886 177.584 -0.120 0.000 1.032 467 A CA -0.637 51.323 52.037 -0.128 0.000 0.669 467 A CB 0.651 19.579 19.000 -0.120 0.000 1.290 467 A HN 0.945 nan 8.150 nan 0.000 0.422 468 N N 1.465 120.094 118.700 -0.120 0.000 2.918 468 N HA 0.435 5.375 4.740 0.334 0.000 0.270 468 N C -0.906 174.530 175.510 -0.123 0.000 1.536 468 N CA -0.438 52.540 53.050 -0.119 0.000 0.877 468 N CB 0.025 38.477 38.487 -0.058 0.000 1.190 468 N HN 0.602 nan 8.380 nan 0.000 0.492 469 I N 1.267 121.725 120.570 -0.187 0.000 2.618 469 I HA -0.025 4.345 4.170 0.334 0.000 0.284 469 I C 0.065 176.114 176.117 -0.113 0.000 1.146 469 I CA 0.478 61.681 61.300 -0.163 0.000 1.425 469 I CB 0.441 38.294 38.000 -0.244 0.000 1.383 469 I HN 0.301 nan 8.210 nan 0.000 0.562 470 D N 7.588 127.983 120.400 -0.008 0.000 2.303 470 D HA 0.154 4.995 4.640 0.334 0.000 0.236 470 D C -0.242 176.176 176.300 0.196 0.000 1.068 470 D CA -0.209 53.839 54.000 0.080 0.000 0.830 470 D CB 1.837 42.681 40.800 0.073 0.000 1.109 470 D HN 0.686 nan 8.370 nan 0.000 0.496 471 W N 2.617 123.905 121.300 -0.020 0.000 1.948 471 W HA 0.147 5.007 4.660 0.333 0.000 0.300 471 W C -0.831 175.699 176.519 0.018 0.000 0.890 471 W CA -0.592 56.751 57.345 -0.004 0.000 1.799 471 W CB -1.158 28.293 29.460 -0.016 0.000 1.073 471 W HN -0.101 nan 8.180 nan 0.000 0.499 472 T N 3.012 117.654 114.554 0.147 0.000 2.946 472 T HA -0.092 4.458 4.350 0.334 0.000 0.311 472 T C 0.182 174.839 174.700 -0.071 0.000 1.063 472 T CA 0.672 62.787 62.100 0.024 0.000 1.139 472 T CB 0.634 69.554 68.868 0.086 0.000 0.994 472 T HN 0.009 nan 8.240 nan 0.000 0.547 473 D N 1.647 121.977 120.400 -0.116 0.000 2.793 473 D HA 0.181 5.021 4.640 0.334 0.000 0.230 473 D C 0.761 177.018 176.300 -0.073 0.000 1.139 473 D CA 1.805 55.728 54.000 -0.128 0.000 0.838 473 D CB 0.001 40.746 40.800 -0.092 0.000 1.149 473 D HN 0.827 nan 8.370 nan 0.000 0.526 474 G N 3.518 112.271 108.800 -0.078 0.000 2.384 474 G HA2 -0.129 4.031 3.960 0.334 0.000 0.113 474 G HA3 -0.129 4.031 3.960 0.334 0.000 0.113 474 G C -0.989 173.893 174.900 -0.029 0.000 1.224 474 G CA -0.669 44.408 45.100 -0.039 0.000 1.126 474 G HN 0.444 nan 8.290 nan 0.000 0.461 475 N N 2.296 120.992 118.700 -0.005 0.000 2.886 475 N HA 0.420 5.360 4.740 0.334 0.000 0.285 475 N C -0.785 174.741 175.510 0.028 0.000 1.706 475 N CA -0.246 52.809 53.050 0.009 0.000 0.904 475 N CB 1.020 39.514 38.487 0.013 0.000 1.224 475 N HN 0.735 nan 8.380 nan 0.000 0.488 476 Q N -1.186 118.638 119.800 0.039 0.000 2.364 476 Q HA 0.352 4.893 4.340 0.334 0.000 0.257 476 Q C -1.480 174.587 176.000 0.110 0.000 0.956 476 Q CA -0.705 55.138 55.803 0.067 0.000 0.924 476 Q CB 0.730 29.505 28.738 0.062 0.000 1.413 476 Q HN -0.043 nan 8.270 nan 0.000 0.418 477 T N 2.552 117.170 114.554 0.107 0.000 3.053 477 T HA 0.271 4.821 4.350 0.334 0.000 0.363 477 T C -0.560 174.185 174.700 0.074 0.000 1.239 477 T CA -0.478 61.695 62.100 0.122 0.000 1.071 477 T CB 0.025 68.962 68.868 0.115 0.000 1.089 477 T HN 0.403 nan 8.240 nan 0.000 0.527 478 N N 4.000 122.741 118.700 0.069 0.000 2.699 478 N HA 0.318 5.258 4.740 0.334 0.000 0.232 478 N C -0.159 175.360 175.510 0.015 0.000 1.027 478 N CA -0.523 52.556 53.050 0.048 0.000 0.920 478 N CB 0.233 38.756 38.487 0.059 0.000 1.148 478 N HN 0.566 nan 8.380 nan 0.000 0.509 479 I N 1.383 121.958 120.570 0.008 0.000 2.692 479 I HA 0.090 4.460 4.170 0.334 0.000 0.284 479 I C 0.725 176.826 176.117 -0.026 0.000 1.159 479 I CA 0.368 61.654 61.300 -0.023 0.000 1.423 479 I CB 0.705 38.700 38.000 -0.008 0.000 1.380 479 I HN 0.233 nan 8.210 nan 0.000 0.580 480 T N 5.925 120.435 114.554 -0.073 0.000 2.841 480 T HA 0.447 4.997 4.350 0.334 0.000 0.296 480 T C 0.046 174.632 174.700 -0.190 0.000 1.166 480 T CA -0.670 61.384 62.100 -0.075 0.000 1.007 480 T CB 2.080 70.935 68.868 -0.021 0.000 1.253 480 T HN 0.412 nan 8.240 nan 0.000 0.511 481 M N 1.469 120.944 119.600 -0.209 0.000 2.848 481 M HA 0.275 4.955 4.480 0.334 0.000 0.420 481 M C 0.271 176.496 176.300 -0.125 0.000 1.304 481 M CA -0.206 54.839 55.300 -0.425 0.000 0.844 481 M CB 0.558 32.429 32.600 -1.215 0.000 1.451 481 M HN 0.542 nan 8.290 nan 0.000 0.511 482 S N 1.662 117.404 115.700 0.071 0.000 2.452 482 S HA 0.733 5.403 4.470 0.334 0.000 0.284 482 S C -0.027 174.688 174.600 0.192 0.000 1.171 482 S CA -0.079 58.290 58.200 0.282 0.000 1.064 482 S CB 0.378 63.822 63.200 0.407 0.000 0.967 482 S HN 0.451 nan 8.310 nan 0.000 0.484 483 A N 4.684 127.629 122.820 0.209 0.000 2.730 483 A HA 0.442 4.962 4.320 0.334 0.000 0.280 483 A C -0.263 177.425 177.584 0.172 0.000 1.307 483 A CA -0.794 51.338 52.037 0.158 0.000 0.933 483 A CB -0.054 18.989 19.000 0.072 0.000 1.431 483 A HN 0.696 nan 8.150 nan 0.000 0.601 484 E N 0.187 120.534 120.200 0.245 0.000 4.616 484 E HA 0.312 4.862 4.350 0.334 0.000 0.487 484 E C 1.829 178.539 176.600 0.185 0.000 1.290 484 E CA 0.214 56.774 56.400 0.266 0.000 3.081 484 E CB -0.340 29.578 29.700 0.365 0.000 1.792 484 E HN 0.952 nan 8.360 nan 0.000 0.672 485 V N -1.661 118.348 119.914 0.159 0.000 2.568 485 V HA -0.134 4.186 4.120 0.334 0.000 0.253 485 V C 1.811 177.874 176.094 -0.051 0.000 1.072 485 V CA 2.119 64.461 62.300 0.069 0.000 1.084 485 V CB -1.158 30.680 31.823 0.025 0.000 0.676 485 V HN 0.560 nan 8.190 nan 0.000 0.469 486 A N -0.350 122.454 122.820 -0.026 0.000 2.167 486 A HA 0.008 4.528 4.320 0.334 0.000 0.214 486 A C 2.004 179.665 177.584 0.129 0.000 1.151 486 A CA 1.275 53.303 52.037 -0.014 0.000 0.735 486 A CB -0.451 18.549 19.000 -0.002 0.000 0.802 486 A HN 0.623 nan 8.150 nan 0.000 0.467 487 E N -0.656 119.616 120.200 0.120 0.000 2.216 487 E HA -0.048 4.502 4.350 0.334 0.000 0.192 487 E C 1.745 178.413 176.600 0.113 0.000 0.988 487 E CA 0.492 56.961 56.400 0.114 0.000 0.834 487 E CB -0.203 29.552 29.700 0.092 0.000 0.772 487 E HN 0.483 nan 8.360 nan 0.000 0.479 488 L N -0.037 121.269 121.223 0.137 0.000 1.971 488 L HA -0.248 4.292 4.340 0.334 0.000 0.215 488 L C 1.785 178.888 176.870 0.388 0.000 1.072 488 L CA 1.969 56.949 54.840 0.233 0.000 0.758 488 L CB -0.820 41.397 42.059 0.263 0.000 0.889 488 L HN 0.324 nan 8.230 nan 0.000 0.433 489 Y N -1.109 119.224 120.300 0.055 0.000 2.286 489 Y HA -0.126 4.624 4.550 0.333 0.000 0.293 489 Y C 2.781 178.699 175.900 0.031 0.000 1.124 489 Y CA 0.583 58.712 58.100 0.047 0.000 1.178 489 Y CB -0.167 38.330 38.460 0.062 0.000 1.010 489 Y HN 0.176 nan 8.280 nan 0.000 0.536 490 R N 0.805 121.437 120.500 0.221 0.000 2.170 490 R HA -0.217 4.323 4.340 0.334 0.000 0.242 490 R C 2.008 178.284 176.300 -0.039 0.000 1.145 490 R CA 1.091 57.241 56.100 0.084 0.000 0.984 490 R CB -0.403 29.958 30.300 0.101 0.000 0.869 490 R HN 0.362 nan 8.270 nan 0.000 0.455 491 L N 0.041 121.271 121.223 0.012 0.000 2.093 491 L HA -0.174 4.366 4.340 0.334 0.000 0.208 491 L C 2.005 178.827 176.870 -0.080 0.000 1.085 491 L CA 1.596 56.411 54.840 -0.042 0.000 0.755 491 L CB -0.050 42.019 42.059 0.016 0.000 0.904 491 L HN 0.268 nan 8.230 nan 0.000 0.435 492 E N -0.948 119.224 120.200 -0.047 0.000 2.079 492 E HA -0.085 4.466 4.350 0.334 0.000 0.191 492 E C 1.752 178.304 176.600 -0.080 0.000 0.961 492 E CA 0.717 57.075 56.400 -0.069 0.000 0.823 492 E CB 0.026 29.678 29.700 -0.079 0.000 0.789 492 E HN 0.260 nan 8.360 nan 0.000 0.459 493 L N -0.971 120.219 121.223 -0.055 0.000 1.868 493 L HA 0.190 4.730 4.340 0.334 0.000 0.222 493 L C 1.868 178.701 176.870 -0.062 0.000 1.108 493 L CA 2.091 56.906 54.840 -0.041 0.000 0.822 493 L CB -1.200 40.861 42.059 0.003 0.000 0.891 493 L HN 0.161 nan 8.230 nan 0.000 0.441 494 G N -2.234 106.531 108.800 -0.058 0.000 3.611 494 G HA2 0.211 4.371 3.960 0.334 0.000 0.207 494 G HA3 0.211 4.371 3.960 0.334 0.000 0.207 494 G C -1.114 173.737 174.900 -0.083 0.000 1.548 494 G CA 0.389 45.465 45.100 -0.040 0.000 0.855 494 G HN 0.503 nan 8.290 nan 0.000 0.804 495 D N -0.232 120.165 120.400 -0.005 0.000 2.966 495 D HA 0.388 5.229 4.640 0.334 0.000 0.222 495 D C -0.807 175.503 176.300 0.016 0.000 1.292 495 D CA -0.688 53.305 54.000 -0.011 0.000 0.907 495 D CB 1.550 42.285 40.800 -0.108 0.000 1.621 495 D HN 0.352 nan 8.370 nan 0.000 0.557 496 Y N 1.160 121.496 120.300 0.061 0.000 2.712 496 Y HA 0.353 5.103 4.550 0.333 0.000 0.333 496 Y C -0.735 175.208 175.900 0.071 0.000 1.225 496 Y CA -0.153 57.993 58.100 0.077 0.000 1.499 496 Y CB 0.675 39.187 38.460 0.087 0.000 1.288 496 Y HN 0.046 nan 8.280 nan 0.000 0.575 497 K N 6.992 127.552 120.400 0.266 0.000 2.463 497 K HA 0.534 5.055 4.320 0.334 0.000 0.255 497 K C -1.069 175.795 176.600 0.440 0.000 0.942 497 K CA -0.513 55.912 56.287 0.229 0.000 0.814 497 K CB 1.858 34.403 32.500 0.076 0.000 1.122 497 K HN 0.886 nan 8.250 nan 0.000 0.425 498 L N 1.295 122.863 121.223 0.576 0.000 2.235 498 L HA 0.779 5.319 4.340 0.334 0.000 0.260 498 L C -0.252 176.752 176.870 0.223 0.000 1.025 498 L CA -1.248 53.702 54.840 0.183 0.000 0.836 498 L CB 1.826 43.925 42.059 0.068 0.000 1.395 498 L HN 0.232 nan 8.230 nan 0.000 0.443 499 V N 0.000 120.045 119.914 0.218 0.000 2.409 499 V HA 0.000 4.320 4.120 0.334 0.000 0.244 499 V CA 0.000 62.467 62.300 0.279 0.000 1.235 499 V CB 0.000 31.916 31.823 0.154 0.000 1.184 499 V HN 0.000 nan 8.190 nan 0.000 0.556