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 2wml_1_A DATA FIRST_RESID 59 DATA SEQUENCE YRPcTcTRcI EEQRVSAWFD ERFNRSXQPL LTAKNAHLEE DTYKWWLRLQ DATA SEQUENCE REKKPNNLND TIRELFQVVP GNVDPLLEKR LVScRRcAVV GNSGNLKESY DATA SEQUENCE YGPQIDSHDF VLRXNKAPTE GFEADVGSKT THHFVYPESF RELAQEVSXI DATA SEQUENCE LVPFKTTDLE WVISATTTGR ISHTYVPVPA KIKVKKEKIL IYHPAFIKYV DATA SEQUENCE FDRWLQGHGR YPSTGILSVI FSLHIcDEVD LYGFGADSKG NWHHYWEXXX DATA SEQUENCE XXXXXXKTGV HDGDFESNVT TILASINKIR IFKGR 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 59 Y HA 0.000 nan 4.550 nan 0.000 0.201 59 Y C 0.000 175.920 175.900 0.034 0.000 1.272 59 Y CA 0.000 58.128 58.100 0.047 0.000 1.940 59 Y CB 0.000 38.496 38.460 0.061 0.000 1.050 60 R N 5.429 125.410 120.500 -0.866 0.000 2.673 60 R HA 0.685 5.025 4.340 0.001 0.000 0.281 60 R C -3.589 172.202 176.300 -0.849 0.000 0.991 60 R CA -2.108 53.514 56.100 -0.795 0.000 0.896 60 R CB 1.591 31.700 30.300 -0.318 0.000 1.201 60 R HN 0.497 nan 8.270 nan 0.000 0.457 61 P HA 0.177 nan 4.420 nan 0.000 0.275 61 P C 0.016 177.225 177.300 -0.153 0.000 1.227 61 P CA -0.486 62.467 63.100 -0.245 0.000 0.781 61 P CB 0.545 32.195 31.700 -0.084 0.000 0.906 62 c N 0.630 119.178 118.600 -0.087 0.000 2.345 62 c HA 0.629 5.200 4.570 0.001 0.000 0.369 62 c C 1.497 175.556 174.090 -0.051 0.000 1.273 62 c CA 0.315 56.602 56.329 -0.071 0.000 2.310 62 c CB 0.440 42.918 42.510 -0.053 0.000 2.219 62 c HN 0.686 nan 8.230 nan 0.000 0.587 63 T N -1.904 112.623 114.554 -0.045 0.000 3.129 63 T HA 0.260 4.610 4.350 0.001 0.000 0.267 63 T C 0.466 175.148 174.700 -0.029 0.000 1.018 63 T CA -0.271 61.808 62.100 -0.035 0.000 0.903 63 T CB -1.234 67.614 68.868 -0.034 0.000 1.067 63 T HN 0.853 nan 8.240 nan 0.000 0.549 64 c N 1.928 120.510 118.600 -0.030 0.000 2.639 64 c HA 0.301 4.872 4.570 0.001 0.000 0.360 64 c C 2.462 176.538 174.090 -0.022 0.000 1.351 64 c CA -0.392 55.922 56.329 -0.024 0.000 2.408 64 c CB 0.219 42.715 42.510 -0.022 0.000 2.517 64 c HN 0.517 nan 8.230 nan 0.000 0.696 65 T N 0.568 115.111 114.554 -0.018 0.000 2.699 65 T HA -0.131 4.220 4.350 0.001 0.000 0.268 65 T C 0.902 175.586 174.700 -0.026 0.000 1.036 65 T CA 1.605 63.694 62.100 -0.019 0.000 1.147 65 T CB -0.111 68.748 68.868 -0.014 0.000 0.862 65 T HN 0.621 nan 8.240 nan 0.000 0.446 66 R N -1.232 119.248 120.500 -0.032 0.000 2.888 66 R HA 0.627 4.968 4.340 0.001 0.000 0.266 66 R C -1.456 174.813 176.300 -0.050 0.000 1.020 66 R CA -0.837 55.235 56.100 -0.047 0.000 0.963 66 R CB 1.808 32.071 30.300 -0.063 0.000 1.197 66 R HN 0.111 nan 8.270 nan 0.000 0.481 67 c N 1.382 119.944 118.600 -0.063 0.000 2.441 67 c HA 0.386 4.957 4.570 0.001 0.000 0.318 67 c C 2.062 176.081 174.090 -0.118 0.000 1.222 67 c CA -0.687 55.606 56.329 -0.060 0.000 1.474 67 c CB 0.435 42.932 42.510 -0.021 0.000 2.125 67 c HN 0.915 nan 8.230 nan 0.000 0.479 68 I N 1.470 121.964 120.570 -0.127 0.000 2.151 68 I HA -0.223 3.948 4.170 0.001 0.000 0.243 68 I C 2.237 178.159 176.117 -0.324 0.000 1.080 68 I CA 1.739 62.896 61.300 -0.238 0.000 1.339 68 I CB -0.109 37.816 38.000 -0.126 0.000 1.039 68 I HN 0.802 nan 8.210 nan 0.000 0.409 69 E N 0.365 120.473 120.200 -0.153 0.000 2.401 69 E HA -0.174 4.177 4.350 0.001 0.000 0.199 69 E C 0.762 177.361 176.600 -0.002 0.000 1.023 69 E CA 0.041 56.400 56.400 -0.069 0.000 0.859 69 E CB -0.128 29.723 29.700 0.253 0.000 0.780 69 E HN 0.421 nan 8.360 nan 0.000 0.523 70 E N 1.848 122.018 120.200 -0.050 0.000 2.415 70 E HA -0.063 4.288 4.350 0.001 0.000 0.260 70 E C -0.401 176.184 176.600 -0.025 0.000 1.016 70 E CA -0.004 56.386 56.400 -0.017 0.000 0.924 70 E CB 0.446 30.122 29.700 -0.039 0.000 0.961 70 E HN 0.114 nan 8.360 nan 0.000 0.459 71 Q N 2.789 122.602 119.800 0.022 0.000 2.317 71 Q HA 0.257 4.597 4.340 0.001 0.000 0.229 71 Q C 0.048 176.071 176.000 0.038 0.000 0.984 71 Q CA -0.416 55.419 55.803 0.055 0.000 0.911 71 Q CB 0.934 29.694 28.738 0.036 0.000 1.217 71 Q HN 0.584 nan 8.270 nan 0.000 0.501 72 R N -0.844 119.692 120.500 0.060 0.000 3.951 72 R HA -0.213 4.127 4.340 0.001 0.000 0.352 72 R C 0.679 176.998 176.300 0.031 0.000 1.178 72 R CA 0.368 56.495 56.100 0.045 0.000 0.949 72 R CB -2.435 27.882 30.300 0.028 0.000 1.452 72 R HN 0.441 nan 8.270 nan 0.000 0.540 73 V N -0.726 119.201 119.914 0.022 0.000 2.446 73 V HA 0.014 4.134 4.120 0.001 0.000 0.244 73 V C 0.956 177.073 176.094 0.037 0.000 1.039 73 V CA 1.800 64.098 62.300 -0.003 0.000 1.045 73 V CB 0.725 32.506 31.823 -0.071 0.000 0.681 73 V HN 0.347 nan 8.190 nan 0.000 0.459 74 S N -1.256 114.506 115.700 0.103 0.000 2.720 74 S HA 0.627 5.097 4.470 0.001 0.000 0.278 74 S C 0.582 175.330 174.600 0.247 0.000 1.172 74 S CA -0.066 58.245 58.200 0.186 0.000 1.019 74 S CB 1.696 65.055 63.200 0.264 0.000 1.049 74 S HN 0.341 nan 8.310 nan 0.000 0.483 75 A N 4.295 127.227 122.820 0.187 0.000 1.933 75 A HA -0.020 4.300 4.320 0.001 0.000 0.218 75 A C 1.656 179.354 177.584 0.189 0.000 1.175 75 A CA 1.502 53.630 52.037 0.153 0.000 0.628 75 A CB -1.051 18.009 19.000 0.102 0.000 0.814 75 A HN 1.059 nan 8.150 nan 0.000 0.444 76 W N -0.426 120.907 121.300 0.054 0.000 2.338 76 W HA -0.233 4.427 4.660 -0.001 0.000 0.304 76 W C 1.800 178.331 176.519 0.021 0.000 1.212 76 W CA 1.997 59.359 57.345 0.028 0.000 1.264 76 W CB -0.359 29.132 29.460 0.052 0.000 1.142 76 W HN 0.352 nan 8.180 nan 0.000 0.512 77 F N 1.627 121.757 119.950 0.300 0.000 2.128 77 F HA -0.165 4.362 4.527 -0.000 0.000 0.295 77 F C 2.076 177.866 175.800 -0.016 0.000 1.100 77 F CA 2.352 60.445 58.000 0.154 0.000 1.260 77 F CB -0.699 38.483 39.000 0.304 0.000 1.009 77 F HN -0.253 nan 8.300 nan 0.000 0.476 78 D N 0.301 120.798 120.400 0.162 0.000 2.178 78 D HA -0.222 4.418 4.640 0.001 0.000 0.201 78 D C 2.080 178.311 176.300 -0.115 0.000 0.980 78 D CA 1.449 55.481 54.000 0.053 0.000 0.842 78 D CB -0.529 40.341 40.800 0.117 0.000 0.948 78 D HN 0.586 nan 8.370 nan 0.000 0.472 79 E N 0.523 120.610 120.200 -0.190 0.000 2.150 79 E HA -0.159 4.192 4.350 0.001 0.000 0.193 79 E C 1.843 178.184 176.600 -0.431 0.000 0.985 79 E CA 0.781 57.022 56.400 -0.265 0.000 0.814 79 E CB 0.236 29.779 29.700 -0.262 0.000 0.752 79 E HN 0.165 nan 8.360 nan 0.000 0.466 80 R N -0.820 119.257 120.500 -0.706 0.000 2.123 80 R HA 0.118 4.458 4.340 0.001 0.000 0.209 80 R C 0.342 176.214 176.300 -0.713 0.000 1.078 80 R CA -0.029 55.411 56.100 -1.101 0.000 1.028 80 R CB -0.011 28.997 30.300 -2.153 0.000 0.939 80 R HN 0.050 nan 8.270 nan 0.000 0.463 81 F N 2.515 122.075 119.950 -0.650 0.000 2.504 81 F HA 0.109 4.636 4.527 -0.000 0.000 0.369 81 F C 0.005 175.804 175.800 -0.003 0.000 1.082 81 F CA -0.319 57.606 58.000 -0.125 0.000 1.216 81 F CB 0.443 39.118 39.000 -0.541 0.000 1.108 81 F HN -0.111 nan 8.300 nan 0.000 0.554 82 N N 5.843 124.390 118.700 -0.254 0.000 2.569 82 N HA 0.232 4.973 4.740 0.001 0.000 0.254 82 N C 0.640 175.933 175.510 -0.362 0.000 1.004 82 N CA -0.438 52.461 53.050 -0.252 0.000 0.904 82 N CB 0.665 38.997 38.487 -0.258 0.000 1.165 82 N HN 0.708 nan 8.380 nan 0.000 0.513 83 R N 0.415 120.794 120.500 -0.202 0.000 2.200 83 R HA -0.095 4.246 4.340 0.001 0.000 0.234 83 R C 0.997 177.264 176.300 -0.055 0.000 1.127 83 R CA 1.045 57.105 56.100 -0.067 0.000 0.989 83 R CB -0.066 30.285 30.300 0.085 0.000 0.869 83 R HN 0.657 nan 8.270 nan 0.000 0.459 87 P HA 0.025 nan 4.420 nan 0.000 0.240 87 P C -0.172 176.905 177.300 -0.371 0.000 1.190 87 P CA 0.598 63.076 63.100 -1.036 0.000 0.781 87 P CB 0.700 31.397 31.700 -1.673 0.000 0.931 88 L N -0.404 120.764 121.223 -0.091 0.000 2.362 88 L HA 0.400 4.741 4.340 0.001 0.000 0.271 88 L C -0.029 176.937 176.870 0.161 0.000 1.002 88 L CA -1.477 53.411 54.840 0.080 0.000 0.818 88 L CB 1.963 44.075 42.059 0.089 0.000 1.298 88 L HN -0.236 nan 8.230 nan 0.000 0.420 89 L N 2.387 123.680 121.223 0.116 0.000 2.416 89 L HA 0.422 4.763 4.340 0.001 0.000 0.272 89 L C 0.324 177.286 176.870 0.154 0.000 1.161 89 L CA 0.709 55.577 54.840 0.048 0.000 0.845 89 L CB 0.976 43.037 42.059 0.003 0.000 1.119 89 L HN 0.807 nan 8.230 nan 0.000 0.464 90 T N 1.189 115.784 114.554 0.069 0.000 2.901 90 T HA 0.660 5.011 4.350 0.001 0.000 0.293 90 T C 0.871 175.495 174.700 -0.128 0.000 1.084 90 T CA -0.313 61.662 62.100 -0.209 0.000 1.008 90 T CB 1.355 70.135 68.868 -0.146 0.000 1.170 90 T HN 0.621 nan 8.240 nan 0.000 0.509 91 A N 0.998 123.564 122.820 -0.423 0.000 1.948 91 A HA -0.081 4.240 4.320 0.001 0.000 0.220 91 A C 2.152 179.749 177.584 0.022 0.000 1.177 91 A CA 1.649 53.656 52.037 -0.050 0.000 0.636 91 A CB -0.860 18.085 19.000 -0.092 0.000 0.815 91 A HN 0.879 nan 8.150 nan 0.000 0.449 92 K N -0.406 119.979 120.400 -0.025 0.000 2.228 92 K HA -0.091 4.230 4.320 0.001 0.000 0.202 92 K C 1.001 177.632 176.600 0.052 0.000 1.051 92 K CA 1.211 57.502 56.287 0.008 0.000 0.960 92 K CB -0.096 32.396 32.500 -0.014 0.000 0.743 92 K HN 0.722 nan 8.250 nan 0.000 0.458 93 N N -0.219 118.533 118.700 0.085 0.000 2.214 93 N HA 0.065 4.806 4.740 0.001 0.000 0.214 93 N C 0.830 176.489 175.510 0.248 0.000 1.132 93 N CA 0.157 53.305 53.050 0.164 0.000 0.856 93 N CB 0.489 39.086 38.487 0.183 0.000 1.020 93 N HN -0.035 nan 8.380 nan 0.000 0.509 94 A N -0.427 122.490 122.820 0.161 0.000 2.208 94 A HA -0.007 4.314 4.320 0.001 0.000 0.209 94 A C 0.474 178.107 177.584 0.082 0.000 1.161 94 A CA 0.020 52.111 52.037 0.090 0.000 0.782 94 A CB -0.972 18.095 19.000 0.110 0.000 0.816 94 A HN 0.579 nan 8.150 nan 0.000 0.477 95 H N 0.447 119.538 119.070 0.035 0.000 2.878 95 H HA 0.475 5.032 4.556 0.001 0.000 0.290 95 H C -0.397 174.945 175.328 0.024 0.000 1.065 95 H CA -0.206 55.842 56.048 -0.000 0.000 1.477 95 H CB 0.068 29.830 29.762 0.000 0.000 1.484 95 H HN 0.213 nan 8.280 nan 0.000 0.504 96 L N 5.036 126.026 121.223 -0.389 0.000 2.326 96 L HA 0.226 4.567 4.340 0.001 0.000 0.278 96 L C 0.592 177.260 176.870 -0.338 0.000 1.092 96 L CA -0.708 53.996 54.840 -0.227 0.000 0.810 96 L CB 1.211 43.200 42.059 -0.118 0.000 1.153 96 L HN 0.738 nan 8.230 nan 0.000 0.439 97 E N 1.296 121.448 120.200 -0.080 0.000 2.422 97 E HA -0.070 4.280 4.350 0.001 0.000 0.260 97 E C 0.637 177.265 176.600 0.046 0.000 1.108 97 E CA -0.152 56.246 56.400 -0.002 0.000 0.943 97 E CB 0.907 30.637 29.700 0.050 0.000 0.961 97 E HN 0.573 nan 8.360 nan 0.000 0.443 98 E N 1.429 121.678 120.200 0.081 0.000 2.058 98 E HA -0.269 4.082 4.350 0.001 0.000 0.194 98 E C 1.440 178.153 176.600 0.188 0.000 0.997 98 E CA 1.715 58.203 56.400 0.147 0.000 0.801 98 E CB 0.072 29.845 29.700 0.121 0.000 0.746 98 E HN 0.654 nan 8.360 nan 0.000 0.450 99 D N -0.598 119.887 120.400 0.142 0.000 2.178 99 D HA -0.129 4.511 4.640 0.001 0.000 0.202 99 D C 1.788 178.211 176.300 0.204 0.000 0.974 99 D CA 1.336 55.425 54.000 0.148 0.000 0.841 99 D CB -0.716 40.144 40.800 0.099 0.000 0.953 99 D HN 0.086 nan 8.370 nan 0.000 0.478 100 T N -0.302 114.365 114.554 0.188 0.000 2.737 100 T HA -0.169 4.181 4.350 0.001 0.000 0.265 100 T C 1.547 176.486 174.700 0.399 0.000 1.038 100 T CA 1.170 63.414 62.100 0.239 0.000 1.144 100 T CB -0.612 68.340 68.868 0.140 0.000 0.866 100 T HN 0.199 nan 8.240 nan 0.000 0.434 101 Y N 2.155 122.570 120.300 0.192 0.000 2.145 101 Y HA -0.069 4.481 4.550 0.001 0.000 0.286 101 Y C 2.191 178.270 175.900 0.298 0.000 1.145 101 Y CA 1.166 59.404 58.100 0.231 0.000 1.148 101 Y CB -0.295 38.228 38.460 0.106 0.000 0.981 101 Y HN 0.076 nan 8.280 nan 0.000 0.507 102 K N -1.178 119.290 120.400 0.112 0.000 2.057 102 K HA -0.248 4.072 4.320 0.001 0.000 0.207 102 K C 1.981 178.620 176.600 0.065 0.000 1.049 102 K CA 1.788 58.068 56.287 -0.012 0.000 0.931 102 K CB -0.741 31.801 32.500 0.070 0.000 0.714 102 K HN 0.510 nan 8.250 nan 0.000 0.440 103 W N 0.506 121.828 121.300 0.036 0.000 2.355 103 W HA -0.234 4.427 4.660 0.002 0.000 0.309 103 W C 1.921 178.464 176.519 0.039 0.000 1.206 103 W CA 1.223 58.591 57.345 0.038 0.000 1.284 103 W CB -0.448 29.065 29.460 0.089 0.000 1.145 103 W HN 0.204 nan 8.180 nan 0.000 0.502 104 W N 0.829 122.171 121.300 0.070 0.000 2.358 104 W HA -0.171 4.489 4.660 0.001 0.000 0.303 104 W C 2.089 178.414 176.519 -0.323 0.000 1.208 104 W CA 2.430 59.680 57.345 -0.159 0.000 1.274 104 W CB -0.699 28.864 29.460 0.173 0.000 1.138 104 W HN -0.154 nan 8.180 nan 0.000 0.515 105 L N 0.400 121.462 121.223 -0.267 0.000 2.127 105 L HA -0.199 4.142 4.340 0.001 0.000 0.211 105 L C 2.698 179.289 176.870 -0.465 0.000 1.089 105 L CA 1.430 55.990 54.840 -0.467 0.000 0.757 105 L CB -0.806 41.004 42.059 -0.415 0.000 0.899 105 L HN -0.038 nan 8.230 nan 0.000 0.434 106 R N 0.297 120.536 120.500 -0.434 0.000 2.276 106 R HA -0.050 4.291 4.340 0.001 0.000 0.203 106 R C 2.143 178.141 176.300 -0.504 0.000 1.017 106 R CA 0.339 56.197 56.100 -0.402 0.000 1.010 106 R CB 0.041 30.147 30.300 -0.324 0.000 0.900 106 R HN 0.391 nan 8.270 nan 0.000 0.469 107 L N -0.079 120.721 121.223 -0.706 0.000 2.012 107 L HA -0.213 4.128 4.340 0.001 0.000 0.210 107 L C 1.786 178.322 176.870 -0.557 0.000 1.073 107 L CA 1.724 56.111 54.840 -0.757 0.000 0.748 107 L CB -0.254 41.165 42.059 -1.068 0.000 0.891 107 L HN 0.260 nan 8.230 nan 0.000 0.431 108 Q N -1.191 118.295 119.800 -0.523 0.000 2.185 108 Q HA 0.185 4.525 4.340 0.001 0.000 0.234 108 Q C -0.253 175.569 176.000 -0.297 0.000 0.819 108 Q CA -0.286 55.289 55.803 -0.380 0.000 0.961 108 Q CB 1.105 29.633 28.738 -0.351 0.000 1.140 108 Q HN 0.222 nan 8.270 nan 0.000 0.492 109 R N 2.274 122.584 120.500 -0.316 0.000 3.205 109 R HA -0.153 4.188 4.340 0.001 0.000 0.249 109 R C -1.050 175.143 176.300 -0.178 0.000 0.937 109 R CA 0.417 56.375 56.100 -0.237 0.000 0.641 109 R CB -1.492 28.690 30.300 -0.197 0.000 1.114 109 R HN 0.343 nan 8.270 nan 0.000 0.451 110 E N 1.140 121.231 120.200 -0.182 0.000 2.452 110 E HA -0.126 4.225 4.350 0.001 0.000 0.261 110 E C 1.121 177.668 176.600 -0.089 0.000 0.987 110 E CA 0.157 56.488 56.400 -0.115 0.000 0.926 110 E CB 0.733 30.368 29.700 -0.108 0.000 0.934 110 E HN 0.261 nan 8.360 nan 0.000 0.452 111 K N 2.245 122.610 120.400 -0.058 0.000 1.991 111 K HA -0.142 4.179 4.320 0.001 0.000 0.212 111 K C 0.543 177.121 176.600 -0.036 0.000 1.049 111 K CA 1.334 57.593 56.287 -0.047 0.000 0.932 111 K CB 0.291 32.772 32.500 -0.032 0.000 0.717 111 K HN 0.042 nan 8.250 nan 0.000 0.441 112 K N 1.219 121.606 120.400 -0.021 0.000 2.705 112 K HA 0.263 4.583 4.320 0.001 0.000 0.238 112 K C -2.816 173.790 176.600 0.011 0.000 0.996 112 K CA -2.120 54.165 56.287 -0.003 0.000 1.007 112 K CB 1.454 33.957 32.500 0.005 0.000 1.206 112 K HN 0.089 nan 8.250 nan 0.000 0.488 113 P HA 0.221 nan 4.420 nan 0.000 0.271 113 P C -0.219 177.128 177.300 0.078 0.000 1.216 113 P CA -0.360 62.768 63.100 0.047 0.000 0.776 113 P CB 0.572 32.307 31.700 0.059 0.000 0.881 114 N N 1.737 120.483 118.700 0.077 0.000 2.344 114 N HA -0.045 4.696 4.740 0.001 0.000 0.236 114 N C 0.650 176.224 175.510 0.107 0.000 1.279 114 N CA 0.164 53.260 53.050 0.077 0.000 0.882 114 N CB -0.034 38.490 38.487 0.061 0.000 1.110 114 N HN 0.500 nan 8.380 nan 0.000 0.436 115 N N 1.389 120.138 118.700 0.083 0.000 2.411 115 N HA -0.117 4.623 4.740 0.001 0.000 0.261 115 N C 1.012 176.560 175.510 0.062 0.000 1.248 115 N CA -0.207 52.889 53.050 0.076 0.000 0.885 115 N CB 0.527 39.041 38.487 0.044 0.000 1.062 115 N HN 0.409 nan 8.380 nan 0.000 0.471 116 L N 5.497 126.750 121.223 0.050 0.000 2.027 116 L HA -0.127 4.214 4.340 0.001 0.000 0.206 116 L C 1.985 178.832 176.870 -0.039 0.000 1.074 116 L CA 1.612 56.467 54.840 0.025 0.000 0.745 116 L CB -1.074 40.960 42.059 -0.043 0.000 0.898 116 L HN 0.660 nan 8.230 nan 0.000 0.433 117 N N 0.075 118.737 118.700 -0.063 0.000 2.036 117 N HA -0.244 4.496 4.740 0.001 0.000 0.195 117 N C 1.556 177.056 175.510 -0.016 0.000 1.037 117 N CA 1.903 54.932 53.050 -0.034 0.000 0.855 117 N CB -0.350 38.128 38.487 -0.016 0.000 1.033 117 N HN 0.405 nan 8.380 nan 0.000 0.423 118 D N -0.910 119.487 120.400 -0.005 0.000 2.116 118 D HA -0.121 4.519 4.640 0.001 0.000 0.193 118 D C 1.760 178.052 176.300 -0.013 0.000 0.998 118 D CA 1.494 55.494 54.000 -0.000 0.000 0.836 118 D CB -0.799 40.008 40.800 0.011 0.000 0.951 118 D HN 0.328 nan 8.370 nan 0.000 0.449 119 T N 0.722 115.268 114.554 -0.012 0.000 2.708 119 T HA -0.069 4.282 4.350 0.001 0.000 0.266 119 T C 2.234 176.877 174.700 -0.095 0.000 1.037 119 T CA 0.625 62.710 62.100 -0.025 0.000 1.146 119 T CB -0.209 68.671 68.868 0.020 0.000 0.865 119 T HN 0.149 nan 8.240 nan 0.000 0.435 120 I N 0.470 120.965 120.570 -0.124 0.000 2.315 120 I HA -0.110 4.060 4.170 0.001 0.000 0.248 120 I C 2.821 178.813 176.117 -0.208 0.000 1.117 120 I CA 0.988 62.132 61.300 -0.259 0.000 1.404 120 I CB -0.314 37.561 38.000 -0.208 0.000 1.071 120 I HN 0.117 nan 8.210 nan 0.000 0.419 121 R N 1.057 121.522 120.500 -0.059 0.000 2.083 121 R HA -0.244 4.097 4.340 0.001 0.000 0.237 121 R C 2.219 178.516 176.300 -0.005 0.000 1.137 121 R CA 1.963 58.070 56.100 0.012 0.000 0.951 121 R CB -0.218 30.095 30.300 0.022 0.000 0.851 121 R HN 0.359 nan 8.270 nan 0.000 0.434 122 E N 0.145 120.322 120.200 -0.038 0.000 2.077 122 E HA -0.218 4.133 4.350 0.001 0.000 0.193 122 E C 2.031 178.589 176.600 -0.070 0.000 0.989 122 E CA 1.174 57.551 56.400 -0.038 0.000 0.800 122 E CB -0.070 29.608 29.700 -0.036 0.000 0.746 122 E HN 0.226 nan 8.360 nan 0.000 0.452 123 L N 0.076 121.199 121.223 -0.168 0.000 2.042 123 L HA -0.158 4.183 4.340 0.001 0.000 0.210 123 L C 1.607 178.383 176.870 -0.156 0.000 1.076 123 L CA 1.682 56.374 54.840 -0.246 0.000 0.749 123 L CB -0.364 41.407 42.059 -0.479 0.000 0.893 123 L HN 0.106 nan 8.230 nan 0.000 0.432 124 F N -0.529 119.416 119.950 -0.009 0.000 2.797 124 F HA 0.126 4.654 4.527 0.001 0.000 0.302 124 F C 2.137 177.930 175.800 -0.011 0.000 1.130 124 F CA 0.181 58.174 58.000 -0.010 0.000 1.387 124 F CB -0.800 38.194 39.000 -0.010 0.000 1.107 124 F HN 0.280 nan 8.300 nan 0.000 0.577 125 Q N -0.950 118.929 119.800 0.132 0.000 2.425 125 Q HA 0.041 4.382 4.340 0.001 0.000 0.204 125 Q C 1.694 177.725 176.000 0.052 0.000 0.933 125 Q CA 0.479 56.326 55.803 0.074 0.000 0.939 125 Q CB 0.489 29.249 28.738 0.037 0.000 1.044 125 Q HN 0.304 nan 8.270 nan 0.000 0.513 126 V N -0.534 119.413 119.914 0.055 0.000 2.854 126 V HA 0.058 4.178 4.120 0.001 0.000 0.236 126 V C 0.752 176.875 176.094 0.048 0.000 1.157 126 V CA 0.346 62.659 62.300 0.022 0.000 1.187 126 V CB 0.926 32.735 31.823 -0.024 0.000 0.949 126 V HN 0.171 nan 8.190 nan 0.000 0.488 127 V N -1.926 118.051 119.914 0.106 0.000 2.975 127 V HA 0.664 4.785 4.120 0.001 0.000 0.318 127 V C -2.905 173.315 176.094 0.210 0.000 1.077 127 V CA -2.759 59.621 62.300 0.134 0.000 1.000 127 V CB 1.124 33.025 31.823 0.130 0.000 1.066 127 V HN 0.172 nan 8.190 nan 0.000 0.452 128 P HA 0.288 nan 4.420 nan 0.000 0.267 128 P C 0.585 177.813 177.300 -0.120 0.000 1.205 128 P CA 0.424 63.540 63.100 0.026 0.000 0.765 128 P CB 0.916 32.617 31.700 0.001 0.000 0.828 129 G N 2.306 110.898 108.800 -0.347 0.000 3.233 129 G HA2 -0.041 3.919 3.960 0.001 0.000 0.234 129 G HA3 -0.041 3.919 3.960 0.001 0.000 0.234 129 G C 0.567 175.085 174.900 -0.637 0.000 1.137 129 G CA -0.158 44.307 45.100 -1.057 0.000 0.763 129 G HN 0.562 nan 8.290 nan 0.000 0.549 130 N N 0.194 118.700 118.700 -0.323 0.000 2.197 130 N HA 0.022 4.763 4.740 0.001 0.000 0.228 130 N C 0.569 176.007 175.510 -0.120 0.000 1.212 130 N CA -0.106 52.830 53.050 -0.190 0.000 0.883 130 N CB 0.017 38.431 38.487 -0.121 0.000 1.107 130 N HN 0.174 nan 8.380 nan 0.000 0.519 131 V N -0.959 118.885 119.914 -0.116 0.000 2.872 131 V HA 0.185 4.305 4.120 0.001 0.000 0.307 131 V C 0.198 176.276 176.094 -0.027 0.000 1.072 131 V CA -0.707 61.568 62.300 -0.042 0.000 1.148 131 V CB 0.292 32.114 31.823 -0.003 0.000 0.954 131 V HN 0.103 nan 8.190 nan 0.000 0.490 132 D N 4.659 125.059 120.400 0.000 0.000 2.401 132 D HA 0.278 4.919 4.640 0.001 0.000 0.254 132 D C -1.641 174.663 176.300 0.006 0.000 1.192 132 D CA -1.527 52.476 54.000 0.005 0.000 0.885 132 D CB 1.532 42.346 40.800 0.022 0.000 1.147 132 D HN 0.476 nan 8.370 nan 0.000 0.478 133 P HA -0.033 nan 4.420 nan 0.000 0.222 133 P C 0.570 177.826 177.300 -0.074 0.000 1.147 133 P CA 0.881 63.961 63.100 -0.034 0.000 0.790 133 P CB 0.193 31.870 31.700 -0.038 0.000 0.780 134 L N -1.199 120.000 121.223 -0.039 0.000 2.818 134 L HA 0.251 4.591 4.340 0.001 0.000 0.243 134 L C 0.305 177.192 176.870 0.027 0.000 1.185 134 L CA -0.236 54.578 54.840 -0.043 0.000 0.988 134 L CB -0.475 41.575 42.059 -0.014 0.000 1.292 134 L HN -0.147 nan 8.230 nan 0.000 0.519 135 L N 0.548 121.810 121.223 0.066 0.000 3.634 135 L HA -0.274 4.066 4.340 0.001 0.000 0.423 135 L C 0.124 177.092 176.870 0.165 0.000 1.253 135 L CA 0.108 55.039 54.840 0.153 0.000 0.885 135 L CB -1.468 40.744 42.059 0.256 0.000 1.789 135 L HN 0.492 nan 8.230 nan 0.000 0.904 136 E N -1.932 118.322 120.200 0.091 0.000 2.637 136 E HA -0.268 4.082 4.350 0.001 0.000 0.265 136 E C 1.362 177.988 176.600 0.044 0.000 1.073 136 E CA 1.283 57.722 56.400 0.066 0.000 0.778 136 E CB -0.930 28.820 29.700 0.083 0.000 1.362 136 E HN 0.743 nan 8.360 nan 0.000 0.413 137 K N 1.114 121.530 120.400 0.026 0.000 2.228 137 K HA -0.220 4.100 4.320 0.001 0.000 0.205 137 K C 2.079 178.665 176.600 -0.024 0.000 1.045 137 K CA 2.013 58.289 56.287 -0.019 0.000 0.931 137 K CB -0.083 32.409 32.500 -0.013 0.000 0.727 137 K HN 0.420 nan 8.250 nan 0.000 0.458 138 R N 0.044 120.539 120.500 -0.009 0.000 2.276 138 R HA -0.017 4.324 4.340 0.001 0.000 0.203 138 R C 1.543 177.832 176.300 -0.019 0.000 1.017 138 R CA 0.674 56.763 56.100 -0.019 0.000 1.010 138 R CB -0.147 30.147 30.300 -0.009 0.000 0.900 138 R HN 0.175 nan 8.270 nan 0.000 0.469 139 L N 1.485 122.703 121.223 -0.008 0.000 2.591 139 L HA 0.200 4.541 4.340 0.001 0.000 0.228 139 L C 0.341 177.202 176.870 -0.015 0.000 1.133 139 L CA -0.367 54.471 54.840 -0.005 0.000 0.880 139 L CB 0.482 42.548 42.059 0.013 0.000 1.033 139 L HN 0.119 nan 8.230 nan 0.000 0.450 140 V N -5.080 114.815 119.914 -0.031 0.000 3.102 140 V HA 0.512 4.632 4.120 0.001 0.000 0.312 140 V C 0.694 176.757 176.094 -0.053 0.000 1.135 140 V CA -0.112 62.163 62.300 -0.041 0.000 1.022 140 V CB 1.778 33.568 31.823 -0.057 0.000 1.056 140 V HN 0.057 nan 8.190 nan 0.000 0.436 141 S N -0.593 115.076 115.700 -0.051 0.000 2.505 141 S HA 0.243 4.714 4.470 0.001 0.000 0.216 141 S C 0.471 175.036 174.600 -0.058 0.000 1.018 141 S CA 0.453 58.619 58.200 -0.057 0.000 0.911 141 S CB 0.216 63.388 63.200 -0.047 0.000 0.818 141 S HN 1.500 nan 8.310 nan 0.000 0.497 142 c N 2.497 121.063 118.600 -0.057 0.000 2.522 142 c HA 0.674 5.245 4.570 0.001 0.000 0.344 142 c C -0.592 173.453 174.090 -0.075 0.000 1.104 142 c CA -0.669 55.626 56.329 -0.056 0.000 1.317 142 c CB 0.564 43.049 42.510 -0.042 0.000 1.896 142 c HN 0.629 nan 8.230 nan 0.000 0.443 143 R N 5.181 125.623 120.500 -0.097 0.000 2.265 143 R HA 0.570 4.911 4.340 0.001 0.000 0.328 143 R C -0.427 175.821 176.300 -0.086 0.000 0.969 143 R CA -0.378 55.627 56.100 -0.159 0.000 0.832 143 R CB 0.534 30.661 30.300 -0.288 0.000 1.139 143 R HN 0.794 nan 8.270 nan 0.000 0.457 144 R N 3.820 124.302 120.500 -0.030 0.000 2.294 144 R HA 0.389 4.729 4.340 0.001 0.000 0.319 144 R C -0.879 175.556 176.300 0.225 0.000 0.984 144 R CA -0.530 55.631 56.100 0.103 0.000 0.861 144 R CB 1.498 31.847 30.300 0.081 0.000 1.104 144 R HN 0.558 nan 8.270 nan 0.000 0.451 145 c N 2.200 120.962 118.600 0.270 0.000 2.455 145 c HA 0.694 5.265 4.570 0.001 0.000 0.320 145 c C 0.245 174.368 174.090 0.055 0.000 1.226 145 c CA -0.728 55.745 56.329 0.239 0.000 1.569 145 c CB 1.448 44.092 42.510 0.224 0.000 2.200 145 c HN 0.865 nan 8.230 nan 0.000 0.491 146 A N 2.624 125.373 122.820 -0.117 0.000 2.292 146 A HA 0.764 5.085 4.320 0.001 0.000 0.319 146 A C -0.746 176.905 177.584 0.113 0.000 1.206 146 A CA -0.264 51.660 52.037 -0.188 0.000 0.835 146 A CB 0.597 19.345 19.000 -0.420 0.000 1.164 146 A HN 0.745 nan 8.150 nan 0.000 0.505 147 V N 3.602 123.634 119.914 0.197 0.000 2.378 147 V HA 0.371 4.491 4.120 0.001 0.000 0.288 147 V C -0.461 175.864 176.094 0.385 0.000 1.016 147 V CA -0.424 62.040 62.300 0.273 0.000 0.840 147 V CB 1.376 33.326 31.823 0.212 0.000 0.994 147 V HN 0.618 nan 8.190 nan 0.000 0.431 148 V N 4.874 125.004 119.914 0.360 0.000 2.334 148 V HA 0.673 4.794 4.120 0.001 0.000 0.281 148 V C 0.872 177.176 176.094 0.350 0.000 1.016 148 V CA -0.147 62.367 62.300 0.356 0.000 0.832 148 V CB 1.272 33.199 31.823 0.173 0.000 0.999 148 V HN 0.898 nan 8.190 nan 0.000 0.439 149 G N 2.840 111.867 108.800 0.379 0.000 2.510 149 G HA2 0.228 4.189 3.960 0.001 0.000 0.280 149 G HA3 0.228 4.189 3.960 0.001 0.000 0.280 149 G C 0.407 175.422 174.900 0.193 0.000 1.386 149 G CA -0.433 44.679 45.100 0.021 0.000 1.047 149 G HN 0.595 nan 8.290 nan 0.000 0.527 150 N N -0.769 118.007 118.700 0.127 0.000 2.205 150 N HA 0.096 4.836 4.740 0.001 0.000 0.201 150 N C 0.721 176.412 175.510 0.303 0.000 1.128 150 N CA -0.154 53.063 53.050 0.279 0.000 0.867 150 N CB 0.765 39.287 38.487 0.058 0.000 0.996 150 N HN 0.313 nan 8.380 nan 0.000 0.503 151 S N -0.381 115.472 115.700 0.255 0.000 2.560 151 S HA 0.197 4.668 4.470 0.001 0.000 0.284 151 S C 1.626 176.367 174.600 0.236 0.000 1.327 151 S CA -0.208 58.109 58.200 0.195 0.000 1.055 151 S CB 0.700 63.964 63.200 0.107 0.000 0.868 151 S HN 0.395 nan 8.310 nan 0.000 0.506 152 G N 3.473 112.357 108.800 0.140 0.000 2.586 152 G HA2 -0.221 3.740 3.960 0.001 0.000 0.215 152 G HA3 -0.221 3.740 3.960 0.001 0.000 0.215 152 G C 1.198 176.152 174.900 0.091 0.000 1.128 152 G CA 0.788 45.963 45.100 0.126 0.000 0.774 152 G HN 0.909 nan 8.290 nan 0.000 0.543 153 N N 0.667 119.411 118.700 0.074 0.000 2.443 153 N HA -0.052 4.689 4.740 0.001 0.000 0.184 153 N C 1.781 177.352 175.510 0.102 0.000 1.037 153 N CA 0.632 53.723 53.050 0.068 0.000 0.896 153 N CB -0.482 38.039 38.487 0.057 0.000 0.959 153 N HN 0.366 nan 8.380 nan 0.000 0.442 154 L N -0.579 120.722 121.223 0.130 0.000 2.275 154 L HA 0.009 4.349 4.340 0.001 0.000 0.215 154 L C 0.512 177.361 176.870 -0.035 0.000 1.119 154 L CA 0.525 55.407 54.840 0.069 0.000 0.790 154 L CB -0.279 41.770 42.059 -0.016 0.000 0.919 154 L HN 0.088 nan 8.230 nan 0.000 0.443 155 K N 1.438 121.846 120.400 0.013 0.000 2.447 155 K HA -0.035 4.286 4.320 0.001 0.000 0.281 155 K C 0.374 176.904 176.600 -0.117 0.000 1.031 155 K CA 0.111 56.390 56.287 -0.014 0.000 1.019 155 K CB 0.237 32.763 32.500 0.044 0.000 0.918 155 K HN 0.064 nan 8.250 nan 0.000 0.476 156 E N 0.303 120.352 120.200 -0.250 0.000 2.883 156 E HA -0.255 4.095 4.350 0.001 0.000 0.271 156 E C 0.638 176.985 176.600 -0.423 0.000 1.049 156 E CA 1.328 57.464 56.400 -0.439 0.000 0.817 156 E CB -1.988 27.626 29.700 -0.143 0.000 1.407 156 E HN 0.813 nan 8.360 nan 0.000 0.434 157 S N -1.116 114.340 115.700 -0.407 0.000 2.436 157 S HA -0.079 4.391 4.470 0.001 0.000 0.228 157 S C 0.996 175.353 174.600 -0.404 0.000 1.014 157 S CA 0.833 58.746 58.200 -0.479 0.000 0.950 157 S CB -0.474 62.315 63.200 -0.685 0.000 0.784 157 S HN 0.404 nan 8.310 nan 0.000 0.504 158 Y N -1.140 119.022 120.300 -0.229 0.000 4.177 158 Y HA -0.261 4.289 4.550 0.001 0.000 0.227 158 Y C 0.378 176.250 175.900 -0.047 0.000 1.154 158 Y CA 0.491 58.520 58.100 -0.119 0.000 1.887 158 Y CB -2.940 35.471 38.460 -0.081 0.000 1.594 158 Y HN 0.307 nan 8.280 nan 0.000 0.668 159 Y N -1.029 119.299 120.300 0.046 0.000 2.578 159 Y HA 0.130 4.681 4.550 0.001 0.000 0.297 159 Y C 2.201 178.018 175.900 -0.138 0.000 1.176 159 Y CA 0.554 58.633 58.100 -0.035 0.000 1.315 159 Y CB -0.616 37.809 38.460 -0.058 0.000 1.031 159 Y HN 0.336 nan 8.280 nan 0.000 0.524 160 G N 1.367 110.197 108.800 0.049 0.000 2.491 160 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 160 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 160 G C -0.461 174.432 174.900 -0.012 0.000 1.180 160 G CA 0.835 45.928 45.100 -0.013 0.000 0.774 160 G HN 0.280 nan 8.290 nan 0.000 0.562 161 P HA -0.066 nan 4.420 nan 0.000 0.217 161 P C 2.032 179.338 177.300 0.010 0.000 1.150 161 P CA 1.032 64.146 63.100 0.023 0.000 0.832 161 P CB 0.051 31.774 31.700 0.039 0.000 0.787 162 Q N -0.610 119.195 119.800 0.007 0.000 2.046 162 Q HA -0.088 4.252 4.340 0.001 0.000 0.200 162 Q C 2.295 178.305 176.000 0.016 0.000 0.975 162 Q CA 1.259 57.059 55.803 -0.005 0.000 0.836 162 Q CB -1.041 27.691 28.738 -0.009 0.000 0.896 162 Q HN 0.329 nan 8.270 nan 0.000 0.428 163 I N 1.375 121.835 120.570 -0.183 0.000 2.118 163 I HA -0.305 3.865 4.170 0.001 0.000 0.241 163 I C 1.494 177.655 176.117 0.073 0.000 1.070 163 I CA 1.513 62.669 61.300 -0.241 0.000 1.327 163 I CB -0.308 37.408 38.000 -0.473 0.000 1.034 163 I HN 0.094 nan 8.210 nan 0.000 0.405 164 D N 0.140 120.555 120.400 0.025 0.000 2.350 164 D HA -0.096 4.544 4.640 0.001 0.000 0.216 164 D C 2.240 178.586 176.300 0.076 0.000 0.968 164 D CA 1.230 55.264 54.000 0.056 0.000 0.894 164 D CB -0.124 40.691 40.800 0.026 0.000 0.909 164 D HN 0.374 nan 8.370 nan 0.000 0.520 165 S N -0.586 115.149 115.700 0.059 0.000 2.515 165 S HA -0.106 4.365 4.470 0.001 0.000 0.231 165 S C 0.702 175.269 174.600 -0.054 0.000 0.987 165 S CA 0.045 58.234 58.200 -0.017 0.000 0.936 165 S CB -0.385 62.763 63.200 -0.086 0.000 0.766 165 S HN 0.226 nan 8.310 nan 0.000 0.528 166 H N 1.926 121.024 119.070 0.046 0.000 2.615 166 H HA 0.319 4.875 4.556 0.001 0.000 0.363 166 H C 0.908 176.303 175.328 0.112 0.000 1.148 166 H CA 0.178 56.275 56.048 0.081 0.000 1.401 166 H CB 0.497 30.328 29.762 0.114 0.000 1.461 166 H HN 0.094 nan 8.280 nan 0.000 0.588 167 D N 1.117 121.643 120.400 0.209 0.000 2.097 167 D HA -0.121 4.520 4.640 0.001 0.000 0.195 167 D C 0.029 176.611 176.300 0.471 0.000 0.989 167 D CA 1.447 55.573 54.000 0.210 0.000 0.827 167 D CB 0.135 40.959 40.800 0.041 0.000 0.966 167 D HN 0.177 nan 8.370 nan 0.000 0.456 168 F N 0.151 120.217 119.950 0.194 0.000 2.492 168 F HA 0.427 4.955 4.527 0.001 0.000 0.327 168 F C 0.187 176.106 175.800 0.198 0.000 1.079 168 F CA -1.656 56.477 58.000 0.222 0.000 0.967 168 F CB 1.802 40.937 39.000 0.224 0.000 1.169 168 F HN -0.409 nan 8.300 nan 0.000 0.472 169 V N 4.643 124.756 119.914 0.333 0.000 2.525 169 V HA 0.447 4.567 4.120 0.001 0.000 0.299 169 V C -0.836 175.374 176.094 0.193 0.000 1.034 169 V CA -0.680 61.745 62.300 0.208 0.000 0.863 169 V CB 2.040 33.933 31.823 0.117 0.000 0.999 169 V HN 0.434 nan 8.190 nan 0.000 0.423 170 L N 6.108 127.461 121.223 0.216 0.000 2.313 170 L HA 0.696 5.036 4.340 0.001 0.000 0.283 170 L C 0.288 177.274 176.870 0.194 0.000 1.013 170 L CA -0.018 54.964 54.840 0.236 0.000 0.816 170 L CB 1.531 43.829 42.059 0.399 0.000 1.236 170 L HN 0.581 nan 8.230 nan 0.000 0.419 174 K N 0.510 120.822 120.400 -0.146 0.000 2.417 174 K HA 0.422 4.742 4.320 0.001 0.000 0.196 174 K C -0.399 175.795 176.600 -0.676 0.000 1.023 174 K CA -0.083 56.019 56.287 -0.308 0.000 1.122 174 K CB 0.382 32.763 32.500 -0.199 0.000 0.850 174 K HN 0.459 nan 8.250 nan 0.000 0.521 175 A N 4.126 126.479 122.820 -0.780 0.000 2.561 175 A HA 0.052 4.373 4.320 0.001 0.000 0.251 175 A C -2.134 175.057 177.584 -0.655 0.000 1.062 175 A CA -0.696 50.599 52.037 -1.237 0.000 0.761 175 A CB -0.376 18.287 19.000 -0.561 0.000 0.986 175 A HN 0.048 nan 8.150 nan 0.000 0.510 176 P HA 0.278 nan 4.420 nan 0.000 0.284 176 P C 0.650 177.993 177.300 0.072 0.000 1.258 176 P CA -0.153 62.794 63.100 -0.254 0.000 0.824 176 P CB 1.492 33.068 31.700 -0.207 0.000 1.038 177 T N -2.434 112.193 114.554 0.122 0.000 3.023 177 T HA 0.040 4.391 4.350 0.001 0.000 0.249 177 T C 0.621 175.480 174.700 0.265 0.000 1.050 177 T CA 0.080 62.299 62.100 0.198 0.000 1.088 177 T CB -0.573 68.354 68.868 0.099 0.000 0.946 177 T HN 0.431 nan 8.240 nan 0.000 0.480 178 E N 1.473 121.786 120.200 0.187 0.000 2.606 178 E HA 0.319 4.670 4.350 0.001 0.000 0.248 178 E C 1.230 177.864 176.600 0.056 0.000 1.005 178 E CA 0.829 57.297 56.400 0.112 0.000 0.946 178 E CB -0.705 29.029 29.700 0.057 0.000 0.928 178 E HN 0.625 nan 8.360 nan 0.000 0.494 179 G N 4.003 112.744 108.800 -0.099 0.000 2.176 179 G HA2 -0.291 3.669 3.960 0.001 0.000 0.253 179 G HA3 -0.291 3.669 3.960 0.001 0.000 0.253 179 G C 0.249 174.771 174.900 -0.630 0.000 0.979 179 G CA 0.282 45.158 45.100 -0.372 0.000 0.641 179 G HN 0.582 nan 8.290 nan 0.000 0.530 180 F N 0.431 120.408 119.950 0.045 0.000 2.724 180 F HA 0.407 4.935 4.527 0.001 0.000 0.310 180 F C 1.652 177.426 175.800 -0.044 0.000 1.107 180 F CA 0.145 58.158 58.000 0.021 0.000 1.218 180 F CB 0.608 39.667 39.000 0.099 0.000 1.042 180 F HN 0.112 nan 8.300 nan 0.000 0.540 181 E N 1.192 121.432 120.200 0.067 0.000 2.153 181 E HA -0.144 4.207 4.350 0.001 0.000 0.194 181 E C 2.395 179.004 176.600 0.015 0.000 0.988 181 E CA 1.189 57.612 56.400 0.039 0.000 0.811 181 E CB -0.219 29.496 29.700 0.024 0.000 0.746 181 E HN 0.348 nan 8.360 nan 0.000 0.466 182 A N 1.160 123.985 122.820 0.008 0.000 1.940 182 A HA -0.238 4.082 4.320 0.001 0.000 0.219 182 A C 1.509 179.079 177.584 -0.024 0.000 1.176 182 A CA 1.974 54.024 52.037 0.021 0.000 0.631 182 A CB -0.290 18.737 19.000 0.045 0.000 0.814 182 A HN 0.112 nan 8.150 nan 0.000 0.446 183 D N -1.185 119.164 120.400 -0.084 0.000 2.259 183 D HA -0.002 4.638 4.640 0.001 0.000 0.216 183 D C 1.974 178.217 176.300 -0.095 0.000 0.961 183 D CA 1.813 55.733 54.000 -0.134 0.000 0.878 183 D CB -0.022 40.677 40.800 -0.169 0.000 1.009 183 D HN 0.483 nan 8.370 nan 0.000 0.490 184 V N -3.035 116.809 119.914 -0.117 0.000 3.605 184 V HA 0.566 4.686 4.120 0.001 0.000 0.284 184 V C 0.838 176.868 176.094 -0.106 0.000 1.386 184 V CA 0.662 62.860 62.300 -0.169 0.000 1.053 184 V CB 0.090 31.698 31.823 -0.358 0.000 0.857 184 V HN 0.205 nan 8.190 nan 0.000 0.436 185 G N 1.122 109.888 108.800 -0.056 0.000 2.699 185 G HA2 -0.077 3.884 3.960 0.001 0.000 0.686 185 G HA3 -0.077 3.884 3.960 0.001 0.000 0.686 185 G C 0.271 175.172 174.900 0.002 0.000 1.301 185 G CA 0.227 45.307 45.100 -0.033 0.000 0.816 185 G HN 1.414 nan 8.290 nan 0.000 0.595 186 S N -1.000 114.707 115.700 0.011 0.000 2.511 186 S HA 0.270 4.740 4.470 0.001 0.000 0.214 186 S C 0.828 175.441 174.600 0.021 0.000 0.997 186 S CA 1.200 59.412 58.200 0.021 0.000 0.908 186 S CB 0.412 63.623 63.200 0.018 0.000 0.803 186 S HN 0.840 nan 8.310 nan 0.000 0.504 187 K N 1.909 122.322 120.400 0.022 0.000 2.172 187 K HA 0.462 4.782 4.320 0.001 0.000 0.276 187 K C -1.264 175.355 176.600 0.033 0.000 1.013 187 K CA -0.022 56.283 56.287 0.029 0.000 0.913 187 K CB 0.852 33.380 32.500 0.046 0.000 1.055 187 K HN 0.085 nan 8.250 nan 0.000 0.461 188 T N 2.413 116.980 114.554 0.022 0.000 2.928 188 T HA 0.152 4.502 4.350 0.001 0.000 0.296 188 T C 0.567 175.243 174.700 -0.040 0.000 1.000 188 T CA -0.765 61.348 62.100 0.020 0.000 0.989 188 T CB 1.682 70.578 68.868 0.045 0.000 1.005 188 T HN 0.767 nan 8.240 nan 0.000 0.442 189 T N -0.844 113.670 114.554 -0.066 0.000 3.034 189 T HA 0.218 4.568 4.350 0.001 0.000 0.248 189 T C 0.200 174.493 174.700 -0.679 0.000 1.040 189 T CA 0.407 62.318 62.100 -0.315 0.000 1.107 189 T CB -0.090 68.601 68.868 -0.296 0.000 0.932 189 T HN 0.665 nan 8.240 nan 0.000 0.474 190 H N -0.343 118.622 119.070 -0.175 0.000 2.974 190 H HA 0.698 5.255 4.556 0.001 0.000 0.366 190 H C -1.536 173.688 175.328 -0.173 0.000 1.155 190 H CA -0.808 55.102 56.048 -0.230 0.000 1.186 190 H CB 1.510 31.070 29.762 -0.336 0.000 1.799 190 H HN 0.419 nan 8.280 nan 0.000 0.541 191 H N 1.800 120.736 119.070 -0.223 0.000 3.017 191 H HA 0.350 4.907 4.556 0.001 0.000 0.340 191 H C -1.415 173.820 175.328 -0.155 0.000 1.014 191 H CA -0.732 55.233 56.048 -0.139 0.000 1.341 191 H CB 0.730 30.443 29.762 -0.082 0.000 1.739 191 H HN 0.412 nan 8.280 nan 0.000 0.506 192 F N 5.650 125.717 119.950 0.196 0.000 2.420 192 F HA 0.354 4.881 4.527 0.001 0.000 0.352 192 F C 0.262 176.244 175.800 0.302 0.000 1.108 192 F CA -0.237 57.883 58.000 0.201 0.000 1.162 192 F CB 0.905 39.980 39.000 0.125 0.000 1.118 192 F HN 0.303 nan 8.300 nan 0.000 0.510 193 V N 1.917 122.105 119.914 0.457 0.000 3.167 193 V HA 0.823 4.944 4.120 0.001 0.000 0.310 193 V C -1.495 174.872 176.094 0.456 0.000 1.207 193 V CA -1.140 61.382 62.300 0.371 0.000 1.059 193 V CB 2.114 34.167 31.823 0.383 0.000 1.079 193 V HN 0.676 nan 8.190 nan 0.000 0.446 194 Y N -2.199 118.231 120.300 0.218 0.000 2.655 194 Y HA 0.811 5.361 4.550 0.001 0.000 0.336 194 Y C -2.832 172.932 175.900 -0.227 0.000 1.154 194 Y CA -2.550 55.607 58.100 0.095 0.000 1.055 194 Y CB 0.692 39.303 38.460 0.252 0.000 1.295 194 Y HN 0.337 nan 8.280 nan 0.000 0.465 195 P HA -0.088 nan 4.420 nan 0.000 0.218 195 P C 0.173 177.068 177.300 -0.675 0.000 1.148 195 P CA 1.941 64.269 63.100 -1.287 0.000 0.822 195 P CB 0.283 31.177 31.700 -1.343 0.000 0.784 196 E N -1.638 118.366 120.200 -0.326 0.000 2.479 196 E HA 0.140 4.490 4.350 0.001 0.000 0.193 196 E C 0.270 176.699 176.600 -0.285 0.000 1.049 196 E CA 0.164 56.427 56.400 -0.228 0.000 0.870 196 E CB 0.026 29.692 29.700 -0.057 0.000 0.944 196 E HN -0.070 nan 8.360 nan 0.000 0.492 197 S N 0.356 115.726 115.700 -0.549 0.000 2.564 197 S HA 0.371 4.842 4.470 0.001 0.000 0.141 197 S C -1.680 172.737 174.600 -0.305 0.000 1.474 197 S CA -0.724 57.141 58.200 -0.559 0.000 1.236 197 S CB -0.295 62.228 63.200 -1.127 0.000 1.481 197 S HN 0.203 nan 8.310 nan 0.000 0.397 198 F N 3.792 123.583 119.950 -0.266 0.000 2.576 198 F HA 0.822 5.350 4.527 0.001 0.000 0.313 198 F C -0.727 175.002 175.800 -0.118 0.000 1.078 198 F CA -0.779 57.133 58.000 -0.146 0.000 0.921 198 F CB 1.373 40.339 39.000 -0.056 0.000 1.232 198 F HN 0.496 nan 8.300 nan 0.000 0.459 199 R N 3.071 122.876 120.500 -1.158 0.000 2.808 199 R HA 0.514 4.855 4.340 0.001 0.000 0.272 199 R C -1.354 174.103 176.300 -1.405 0.000 0.995 199 R CA -0.988 54.558 56.100 -0.923 0.000 0.917 199 R CB 1.479 31.464 30.300 -0.525 0.000 1.217 199 R HN 0.441 nan 8.270 nan 0.000 0.471 200 E N 1.926 121.740 120.200 -0.643 0.000 2.415 200 E HA 0.085 4.435 4.350 0.001 0.000 0.262 200 E C -0.303 176.078 176.600 -0.365 0.000 1.038 200 E CA 0.155 56.361 56.400 -0.323 0.000 0.921 200 E CB 0.632 30.303 29.700 -0.049 0.000 0.950 200 E HN 0.395 nan 8.360 nan 0.000 0.438 201 L N 1.086 122.166 121.223 -0.238 0.000 2.342 201 L HA 0.485 4.825 4.340 0.001 0.000 0.271 201 L C 0.426 177.225 176.870 -0.119 0.000 1.008 201 L CA -1.147 53.554 54.840 -0.232 0.000 0.818 201 L CB 1.692 43.619 42.059 -0.220 0.000 1.296 201 L HN 0.494 nan 8.230 nan 0.000 0.427 202 A N 1.284 124.043 122.820 -0.103 0.000 2.507 202 A HA 0.054 4.374 4.320 0.001 0.000 0.235 202 A C 0.941 178.492 177.584 -0.056 0.000 1.070 202 A CA 0.144 52.142 52.037 -0.064 0.000 0.768 202 A CB 0.237 19.207 19.000 -0.051 0.000 1.011 202 A HN 0.932 nan 8.150 nan 0.000 0.502 203 Q N -0.278 119.497 119.800 -0.042 0.000 2.170 203 Q HA -0.147 4.194 4.340 0.001 0.000 0.203 203 Q C 0.838 176.810 176.000 -0.047 0.000 0.976 203 Q CA 1.469 57.250 55.803 -0.037 0.000 0.858 203 Q CB 0.038 28.759 28.738 -0.028 0.000 0.907 203 Q HN 0.766 nan 8.270 nan 0.000 0.433 204 E N -0.116 120.052 120.200 -0.054 0.000 2.489 204 E HA 0.027 4.377 4.350 0.001 0.000 0.193 204 E C -0.096 176.437 176.600 -0.112 0.000 1.057 204 E CA 0.124 56.483 56.400 -0.069 0.000 0.866 204 E CB 0.365 30.033 29.700 -0.054 0.000 0.916 204 E HN 0.064 nan 8.360 nan 0.000 0.500 205 V N 1.835 121.683 119.914 -0.110 0.000 2.461 205 V HA 0.109 4.229 4.120 0.001 0.000 0.275 205 V C 0.804 176.801 176.094 -0.162 0.000 1.047 205 V CA -0.311 61.899 62.300 -0.150 0.000 0.955 205 V CB 1.519 33.283 31.823 -0.099 0.000 0.988 205 V HN 0.012 nan 8.190 nan 0.000 0.471 209 L N 7.810 129.172 121.223 0.231 0.000 2.360 209 L HA 0.446 4.786 4.340 0.001 0.000 0.276 209 L C -0.476 176.568 176.870 0.289 0.000 1.121 209 L CA 0.263 55.282 54.840 0.298 0.000 0.845 209 L CB 1.117 43.348 42.059 0.286 0.000 1.143 209 L HN 0.352 nan 8.230 nan 0.000 0.452 210 V N 7.707 127.777 119.914 0.260 0.000 2.304 210 V HA 0.394 4.514 4.120 0.001 0.000 0.269 210 V C -2.115 173.881 176.094 -0.163 0.000 1.036 210 V CA -1.294 61.008 62.300 0.003 0.000 0.840 210 V CB 0.775 32.501 31.823 -0.162 0.000 1.036 210 V HN 0.733 nan 8.190 nan 0.000 0.466 211 P HA 0.404 nan 4.420 nan 0.000 0.297 211 P C -0.273 177.048 177.300 0.035 0.000 1.331 211 P CA -0.343 62.821 63.100 0.107 0.000 0.803 211 P CB 0.905 32.802 31.700 0.327 0.000 0.929 212 F N 2.504 122.494 119.950 0.066 0.000 2.727 212 F HA 0.215 4.743 4.527 0.001 0.000 0.302 212 F C 1.345 176.754 175.800 -0.652 0.000 1.097 212 F CA 0.191 58.032 58.000 -0.265 0.000 1.330 212 F CB 0.331 39.078 39.000 -0.423 0.000 1.084 212 F HN 0.237 nan 8.300 nan 0.000 0.578 213 K N -2.696 117.495 120.400 -0.348 0.000 2.615 213 K HA 0.365 4.685 4.320 0.001 0.000 0.291 213 K C 0.052 176.527 176.600 -0.208 0.000 1.017 213 K CA -0.589 55.322 56.287 -0.626 0.000 0.882 213 K CB 0.973 33.281 32.500 -0.320 0.000 1.522 213 K HN -0.293 nan 8.250 nan 0.000 0.412 214 T N 0.562 115.028 114.554 -0.146 0.000 2.720 214 T HA -0.149 4.201 4.350 0.001 0.000 0.268 214 T C 1.563 176.355 174.700 0.154 0.000 1.037 214 T CA 2.279 64.501 62.100 0.203 0.000 1.144 214 T CB -0.378 68.604 68.868 0.190 0.000 0.864 214 T HN 0.688 nan 8.240 nan 0.000 0.444 215 T N 2.007 116.609 114.554 0.080 0.000 2.849 215 T HA -0.132 4.219 4.350 0.001 0.000 0.270 215 T C 1.564 176.364 174.700 0.166 0.000 1.066 215 T CA 1.216 63.379 62.100 0.104 0.000 1.130 215 T CB -0.456 68.452 68.868 0.067 0.000 0.864 215 T HN 0.387 nan 8.240 nan 0.000 0.481 216 D N 1.066 121.569 120.400 0.172 0.000 2.144 216 D HA 0.001 4.642 4.640 0.001 0.000 0.200 216 D C 2.076 178.560 176.300 0.308 0.000 0.978 216 D CA 0.688 54.834 54.000 0.244 0.000 0.833 216 D CB -0.326 40.611 40.800 0.228 0.000 0.961 216 D HN 0.363 nan 8.370 nan 0.000 0.470 217 L N 0.648 122.014 121.223 0.238 0.000 2.056 217 L HA -0.107 4.234 4.340 0.001 0.000 0.207 217 L C 2.258 179.194 176.870 0.110 0.000 1.078 217 L CA 1.076 56.010 54.840 0.157 0.000 0.749 217 L CB -0.429 41.698 42.059 0.113 0.000 0.901 217 L HN -0.026 nan 8.230 nan 0.000 0.433 218 E N -0.604 119.671 120.200 0.126 0.000 2.153 218 E HA -0.265 4.086 4.350 0.001 0.000 0.194 218 E C 1.899 178.558 176.600 0.099 0.000 0.988 218 E CA 1.352 57.803 56.400 0.085 0.000 0.811 218 E CB -0.207 29.548 29.700 0.092 0.000 0.746 218 E HN 0.520 nan 8.360 nan 0.000 0.466 219 W N 1.150 122.443 121.300 -0.011 0.000 2.358 219 W HA -0.214 4.446 4.660 0.001 0.000 0.303 219 W C 1.935 178.417 176.519 -0.061 0.000 1.208 219 W CA 1.178 58.500 57.345 -0.038 0.000 1.274 219 W CB -0.352 29.088 29.460 -0.033 0.000 1.138 219 W HN -0.204 nan 8.180 nan 0.000 0.515 220 V N 1.429 121.265 119.914 -0.131 0.000 2.343 220 V HA -0.339 3.781 4.120 0.001 0.000 0.247 220 V C 2.270 178.162 176.094 -0.337 0.000 1.051 220 V CA 2.209 64.290 62.300 -0.366 0.000 1.036 220 V CB -0.887 30.885 31.823 -0.086 0.000 0.654 220 V HN 0.225 nan 8.190 nan 0.000 0.451 221 I N 0.021 120.477 120.570 -0.190 0.000 2.127 221 I HA -0.276 3.895 4.170 0.001 0.000 0.241 221 I C 2.750 178.749 176.117 -0.197 0.000 1.075 221 I CA 2.042 63.249 61.300 -0.156 0.000 1.334 221 I CB -0.604 37.341 38.000 -0.091 0.000 1.040 221 I HN 0.366 nan 8.210 nan 0.000 0.405 222 S N 0.679 116.254 115.700 -0.207 0.000 2.368 222 S HA -0.172 4.298 4.470 0.001 0.000 0.225 222 S C 2.108 176.531 174.600 -0.295 0.000 1.030 222 S CA 1.479 59.560 58.200 -0.198 0.000 0.999 222 S CB -0.248 62.877 63.200 -0.125 0.000 0.844 222 S HN 0.460 nan 8.310 nan 0.000 0.459 223 A N 0.327 122.824 122.820 -0.538 0.000 2.119 223 A HA 0.071 4.391 4.320 0.001 0.000 0.216 223 A C 2.175 179.499 177.584 -0.432 0.000 1.152 223 A CA 1.625 53.293 52.037 -0.616 0.000 0.708 223 A CB -0.854 17.372 19.000 -1.291 0.000 0.805 223 A HN 0.757 nan 8.150 nan 0.000 0.460 224 T N -3.815 110.519 114.554 -0.366 0.000 3.086 224 T HA 0.168 4.519 4.350 0.001 0.000 0.250 224 T C 1.067 175.672 174.700 -0.158 0.000 1.074 224 T CA 1.176 63.135 62.100 -0.235 0.000 0.988 224 T CB -0.115 68.631 68.868 -0.203 0.000 0.988 224 T HN 0.525 nan 8.240 nan 0.000 0.530 225 T N -0.660 113.801 114.554 -0.156 0.000 2.977 225 T HA 0.135 4.486 4.350 0.001 0.000 0.152 225 T C 1.949 176.595 174.700 -0.091 0.000 0.867 225 T CA 0.718 62.755 62.100 -0.104 0.000 0.917 225 T CB -0.050 68.766 68.868 -0.087 0.000 2.051 225 T HN 0.186 nan 8.240 nan 0.000 0.350 226 T N -0.590 113.915 114.554 -0.082 0.000 3.023 226 T HA 0.357 4.708 4.350 0.001 0.000 0.266 226 T C 1.897 176.560 174.700 -0.061 0.000 1.093 226 T CA 1.079 63.143 62.100 -0.060 0.000 1.129 226 T CB -0.989 67.853 68.868 -0.044 0.000 0.899 226 T HN 1.804 nan 8.240 nan 0.000 0.491 227 G N 2.703 111.450 108.800 -0.087 0.000 2.221 227 G HA2 -0.352 3.609 3.960 0.001 0.000 0.265 227 G HA3 -0.352 3.609 3.960 0.001 0.000 0.265 227 G C 0.790 175.669 174.900 -0.034 0.000 1.041 227 G CA 0.500 45.555 45.100 -0.075 0.000 0.807 227 G HN 0.842 nan 8.290 nan 0.000 0.502 228 R N -0.840 119.644 120.500 -0.026 0.000 2.161 228 R HA 0.340 4.681 4.340 0.001 0.000 0.213 228 R C 1.211 177.532 176.300 0.035 0.000 1.055 228 R CA 0.470 56.572 56.100 0.004 0.000 0.996 228 R CB 0.193 30.494 30.300 0.002 0.000 0.901 228 R HN 0.407 nan 8.270 nan 0.000 0.456 229 I N 3.112 123.711 120.570 0.047 0.000 2.291 229 I HA 0.055 4.225 4.170 0.001 0.000 0.292 229 I C 0.460 176.651 176.117 0.124 0.000 1.064 229 I CA -0.314 61.050 61.300 0.108 0.000 1.269 229 I CB 1.671 39.770 38.000 0.164 0.000 1.418 229 I HN 0.297 nan 8.210 nan 0.000 0.485 230 S N 3.564 119.321 115.700 0.096 0.000 2.559 230 S HA 0.271 4.741 4.470 0.001 0.000 0.226 230 S C 0.115 174.560 174.600 -0.258 0.000 1.000 230 S CA -0.231 57.953 58.200 -0.026 0.000 0.948 230 S CB 0.005 63.191 63.200 -0.023 0.000 0.870 230 S HN 0.671 nan 8.310 nan 0.000 0.497 231 H N 0.096 119.168 119.070 0.003 0.000 3.046 231 H HA 0.502 5.058 4.556 0.001 0.000 0.363 231 H C 0.459 175.741 175.328 -0.077 0.000 1.203 231 H CA -0.153 55.864 56.048 -0.053 0.000 1.169 231 H CB 1.862 31.603 29.762 -0.034 0.000 1.851 231 H HN 0.182 nan 8.280 nan 0.000 0.546 232 T N -1.470 113.050 114.554 -0.056 0.000 2.818 232 T HA 0.001 4.352 4.350 0.001 0.000 0.177 232 T C 1.043 175.715 174.700 -0.046 0.000 0.760 232 T CA 0.334 62.373 62.100 -0.102 0.000 1.490 232 T CB -0.367 68.333 68.868 -0.280 0.000 2.555 232 T HN 0.619 nan 8.240 nan 0.000 0.410 233 Y N 1.697 122.007 120.300 0.015 0.000 2.478 233 Y HA 0.646 5.197 4.550 0.001 0.000 0.261 233 Y C 0.567 176.488 175.900 0.036 0.000 1.127 233 Y CA -0.827 57.279 58.100 0.009 0.000 1.288 233 Y CB -0.544 37.904 38.460 -0.021 0.000 1.084 233 Y HN 0.402 nan 8.280 nan 0.000 0.530 234 V N -4.053 115.714 119.914 -0.245 0.000 3.167 234 V HA 0.700 4.821 4.120 0.001 0.000 0.310 234 V C -3.071 172.988 176.094 -0.059 0.000 1.207 234 V CA -3.444 58.820 62.300 -0.060 0.000 1.059 234 V CB 1.737 33.507 31.823 -0.089 0.000 1.079 234 V HN -0.309 nan 8.190 nan 0.000 0.446 235 P HA 0.355 nan 4.420 nan 0.000 0.268 235 P C -0.554 176.592 177.300 -0.256 0.000 1.204 235 P CA 0.252 63.170 63.100 -0.303 0.000 0.768 235 P CB 0.777 32.352 31.700 -0.208 0.000 0.842 236 V N 0.906 120.652 119.914 -0.280 0.000 3.102 236 V HA 0.730 4.851 4.120 0.001 0.000 0.312 236 V C -2.774 173.288 176.094 -0.052 0.000 1.135 236 V CA -3.221 58.957 62.300 -0.204 0.000 1.022 236 V CB 1.479 33.086 31.823 -0.360 0.000 1.056 236 V HN 0.215 nan 8.190 nan 0.000 0.436 237 P HA 0.310 nan 4.420 nan 0.000 0.267 237 P C 0.591 178.003 177.300 0.186 0.000 1.209 237 P CA 0.444 63.623 63.100 0.132 0.000 0.763 237 P CB 1.176 32.980 31.700 0.173 0.000 0.816 238 A N 4.015 126.869 122.820 0.057 0.000 2.014 238 A HA -0.051 4.270 4.320 0.001 0.000 0.218 238 A C 0.801 178.342 177.584 -0.071 0.000 1.163 238 A CA 1.463 53.511 52.037 0.018 0.000 0.652 238 A CB -0.217 18.779 19.000 -0.007 0.000 0.808 238 A HN 0.380 nan 8.150 nan 0.000 0.449 239 K N -0.329 120.024 120.400 -0.079 0.000 2.502 239 K HA 0.602 4.923 4.320 0.001 0.000 0.257 239 K C -0.978 175.531 176.600 -0.152 0.000 0.938 239 K CA -0.394 55.806 56.287 -0.146 0.000 0.819 239 K CB 2.084 34.533 32.500 -0.085 0.000 1.333 239 K HN 0.422 nan 8.250 nan 0.000 0.434 240 I N -2.135 118.296 120.570 -0.230 0.000 3.042 240 I HA 0.469 4.640 4.170 0.001 0.000 0.310 240 I C 0.238 176.314 176.117 -0.069 0.000 1.117 240 I CA -0.901 60.302 61.300 -0.162 0.000 1.003 240 I CB 2.374 40.099 38.000 -0.457 0.000 1.228 240 I HN 0.398 nan 8.210 nan 0.000 0.443 241 K N 1.765 122.188 120.400 0.038 0.000 2.361 241 K HA 0.271 4.592 4.320 0.001 0.000 0.194 241 K C 0.028 176.636 176.600 0.014 0.000 1.032 241 K CA -0.059 56.239 56.287 0.017 0.000 1.048 241 K CB 0.501 33.021 32.500 0.032 0.000 0.842 241 K HN 0.428 nan 8.250 nan 0.000 0.526 242 V N 3.649 123.590 119.914 0.045 0.000 2.644 242 V HA -0.115 4.005 4.120 0.001 0.000 0.305 242 V C 0.464 176.548 176.094 -0.015 0.000 1.053 242 V CA 0.416 62.733 62.300 0.030 0.000 1.186 242 V CB 0.013 31.881 31.823 0.074 0.000 0.895 242 V HN 0.225 nan 8.190 nan 0.000 0.490 243 K N 4.438 124.828 120.400 -0.016 0.000 2.382 243 K HA 0.099 4.419 4.320 0.001 0.000 0.275 243 K C 1.047 177.634 176.600 -0.022 0.000 1.009 243 K CA -0.252 56.022 56.287 -0.023 0.000 0.970 243 K CB 0.737 33.226 32.500 -0.019 0.000 0.934 243 K HN 0.500 nan 8.250 nan 0.000 0.479 244 K N 1.936 122.320 120.400 -0.027 0.000 2.063 244 K HA -0.209 4.112 4.320 0.001 0.000 0.208 244 K C 1.711 178.311 176.600 0.001 0.000 1.048 244 K CA 1.727 58.002 56.287 -0.020 0.000 0.928 244 K CB 0.068 32.555 32.500 -0.020 0.000 0.713 244 K HN 0.641 nan 8.250 nan 0.000 0.442 245 E N 0.945 121.144 120.200 -0.001 0.000 2.472 245 E HA -0.163 4.188 4.350 0.001 0.000 0.200 245 E C 0.768 177.369 176.600 0.003 0.000 1.046 245 E CA 0.957 57.360 56.400 0.004 0.000 0.871 245 E CB 0.130 29.829 29.700 -0.001 0.000 0.806 245 E HN 0.088 nan 8.360 nan 0.000 0.533 246 K N 0.849 121.247 120.400 -0.004 0.000 2.387 246 K HA 0.319 4.639 4.320 0.001 0.000 0.198 246 K C 0.496 177.099 176.600 0.005 0.000 1.022 246 K CA -0.152 56.128 56.287 -0.013 0.000 1.128 246 K CB 0.485 32.967 32.500 -0.030 0.000 0.853 246 K HN 0.238 nan 8.250 nan 0.000 0.523 247 I N 1.904 122.491 120.570 0.028 0.000 2.353 247 I HA 0.235 4.405 4.170 0.001 0.000 0.293 247 I C -0.060 176.108 176.117 0.084 0.000 0.992 247 I CA -0.627 60.705 61.300 0.054 0.000 1.268 247 I CB 0.943 38.970 38.000 0.046 0.000 1.387 247 I HN -0.233 nan 8.210 nan 0.000 0.478 248 L N 6.436 127.716 121.223 0.096 0.000 2.341 248 L HA 0.601 4.942 4.340 0.001 0.000 0.267 248 L C -0.821 176.140 176.870 0.152 0.000 1.009 248 L CA -0.947 53.968 54.840 0.125 0.000 0.819 248 L CB 2.432 44.556 42.059 0.108 0.000 1.323 248 L HN 0.364 nan 8.230 nan 0.000 0.425 249 I N 1.595 122.275 120.570 0.183 0.000 2.439 249 I HA 0.201 4.371 4.170 0.001 0.000 0.285 249 I C -0.504 175.751 176.117 0.230 0.000 1.021 249 I CA -0.529 60.889 61.300 0.196 0.000 1.091 249 I CB 1.391 39.483 38.000 0.154 0.000 1.242 249 I HN 0.526 nan 8.210 nan 0.000 0.439 250 Y N 5.743 126.134 120.300 0.151 0.000 2.717 250 Y HA -0.040 4.510 4.550 0.001 0.000 0.330 250 Y C 0.998 177.011 175.900 0.189 0.000 1.217 250 Y CA 0.551 58.776 58.100 0.208 0.000 1.506 250 Y CB 0.270 38.854 38.460 0.207 0.000 1.268 250 Y HN 0.455 nan 8.280 nan 0.000 0.561 251 H N 8.630 127.836 119.070 0.227 0.000 2.899 251 H HA 0.099 4.656 4.556 0.002 0.000 0.303 251 H C -1.810 173.677 175.328 0.265 0.000 1.042 251 H CA -2.137 54.020 56.048 0.182 0.000 1.479 251 H CB 1.569 31.397 29.762 0.111 0.000 1.493 251 H HN 0.562 nan 8.280 nan 0.000 0.534 252 P HA -0.156 nan 4.420 nan 0.000 0.216 252 P C 1.067 178.528 177.300 0.268 0.000 1.150 252 P CA 2.091 65.213 63.100 0.037 0.000 0.843 252 P CB 0.179 31.439 31.700 -0.734 0.000 0.787 253 A N -1.907 121.134 122.820 0.367 0.000 2.019 253 A HA -0.176 4.144 4.320 0.001 0.000 0.219 253 A C 2.031 179.705 177.584 0.151 0.000 1.164 253 A CA 1.123 53.243 52.037 0.140 0.000 0.644 253 A CB -1.746 17.204 19.000 -0.083 0.000 0.805 253 A HN 0.133 nan 8.150 nan 0.000 0.449 254 F N 0.444 120.470 119.950 0.126 0.000 2.206 254 F HA -0.065 4.463 4.527 0.001 0.000 0.298 254 F C 1.969 178.055 175.800 0.476 0.000 1.090 254 F CA 1.350 59.494 58.000 0.240 0.000 1.323 254 F CB -0.099 38.974 39.000 0.123 0.000 1.028 254 F HN 0.163 nan 8.300 nan 0.000 0.492 255 I N 0.160 121.153 120.570 0.704 0.000 2.163 255 I HA -0.366 3.804 4.170 0.001 0.000 0.243 255 I C 2.477 178.828 176.117 0.390 0.000 1.085 255 I CA 1.733 63.387 61.300 0.590 0.000 1.347 255 I CB -0.591 37.745 38.000 0.560 0.000 1.044 255 I HN 0.078 nan 8.210 nan 0.000 0.408 256 K N 0.416 120.926 120.400 0.184 0.000 2.097 256 K HA -0.254 4.067 4.320 0.001 0.000 0.205 256 K C 2.387 178.923 176.600 -0.107 0.000 1.050 256 K CA 1.470 57.556 56.287 -0.335 0.000 0.938 256 K CB -0.262 31.931 32.500 -0.510 0.000 0.718 256 K HN 0.291 nan 8.250 nan 0.000 0.442 257 Y N 0.876 121.087 120.300 -0.148 0.000 2.145 257 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 257 Y C 1.697 177.570 175.900 -0.044 0.000 1.145 257 Y CA 1.407 59.392 58.100 -0.191 0.000 1.148 257 Y CB -0.530 37.699 38.460 -0.385 0.000 0.981 257 Y HN -0.174 nan 8.280 nan 0.000 0.507 258 V N 0.322 120.108 119.914 -0.213 0.000 2.287 258 V HA -0.289 3.832 4.120 0.001 0.000 0.248 258 V C 2.255 178.436 176.094 0.145 0.000 1.053 258 V CA 2.201 64.462 62.300 -0.064 0.000 1.027 258 V CB -1.093 30.830 31.823 0.167 0.000 0.646 258 V HN 0.527 nan 8.190 nan 0.000 0.447 259 F N 1.297 121.278 119.950 0.052 0.000 2.113 259 F HA -0.150 4.378 4.527 0.001 0.000 0.297 259 F C 2.175 177.966 175.800 -0.015 0.000 1.103 259 F CA 2.011 60.073 58.000 0.104 0.000 1.248 259 F CB -0.330 38.777 39.000 0.179 0.000 0.999 259 F HN 0.213 nan 8.300 nan 0.000 0.475 260 D N -0.306 120.036 120.400 -0.097 0.000 2.103 260 D HA -0.069 4.572 4.640 0.001 0.000 0.199 260 D C 2.370 178.512 176.300 -0.264 0.000 0.978 260 D CA 0.977 54.837 54.000 -0.234 0.000 0.829 260 D CB -0.150 40.544 40.800 -0.175 0.000 0.981 260 D HN 0.161 nan 8.370 nan 0.000 0.464 261 R N -0.627 119.696 120.500 -0.295 0.000 2.090 261 R HA 0.038 4.379 4.340 0.001 0.000 0.219 261 R C 2.256 178.226 176.300 -0.550 0.000 1.100 261 R CA 0.482 56.301 56.100 -0.469 0.000 0.991 261 R CB -0.912 29.034 30.300 -0.590 0.000 0.893 261 R HN 0.319 nan 8.270 nan 0.000 0.443 262 W N 0.467 121.583 121.300 -0.306 0.000 2.574 262 W HA 0.213 4.874 4.660 0.002 0.000 0.282 262 W C 1.790 178.359 176.519 0.083 0.000 1.197 262 W CA 0.103 57.349 57.345 -0.164 0.000 1.376 262 W CB -0.177 29.174 29.460 -0.182 0.000 1.091 262 W HN -0.122 nan 8.180 nan 0.000 0.569 263 L N 0.287 121.659 121.223 0.250 0.000 2.558 263 L HA 0.096 4.437 4.340 0.001 0.000 0.225 263 L C 0.636 177.469 176.870 -0.062 0.000 1.128 263 L CA 0.492 55.482 54.840 0.250 0.000 0.868 263 L CB -0.667 41.495 42.059 0.172 0.000 1.006 263 L HN 0.080 nan 8.230 nan 0.000 0.454 264 Q N -0.031 119.666 119.800 -0.170 0.000 2.461 264 Q HA -0.270 4.071 4.340 0.001 0.000 0.273 264 Q C 1.089 176.790 176.000 -0.499 0.000 1.163 264 Q CA 0.372 56.008 55.803 -0.279 0.000 0.929 264 Q CB -1.845 26.811 28.738 -0.138 0.000 1.334 264 Q HN 0.719 nan 8.270 nan 0.000 0.499 265 G N -0.614 107.707 108.800 -0.798 0.000 2.148 265 G HA2 -0.331 3.629 3.960 0.001 0.000 0.254 265 G HA3 -0.331 3.629 3.960 0.001 0.000 0.254 265 G C -0.259 174.206 174.900 -0.726 0.000 0.981 265 G CA 0.428 44.836 45.100 -1.153 0.000 0.670 265 G HN 0.627 nan 8.290 nan 0.000 0.528 266 H N 0.517 119.261 119.070 -0.544 0.000 3.091 266 H HA 0.456 5.012 4.556 0.001 0.000 0.289 266 H C 1.135 176.474 175.328 0.019 0.000 0.995 266 H CA 2.016 57.890 56.048 -0.289 0.000 1.461 266 H CB 0.593 30.083 29.762 -0.453 0.000 1.510 266 H HN 1.422 nan 8.280 nan 0.000 0.546 267 G N 2.080 110.996 108.800 0.193 0.000 2.631 267 G HA2 -0.232 3.728 3.960 0.001 0.000 0.504 267 G HA3 -0.232 3.728 3.960 0.001 0.000 0.504 267 G C 0.605 175.708 174.900 0.338 0.000 1.306 267 G CA -0.117 45.120 45.100 0.228 0.000 0.897 267 G HN 0.622 nan 8.290 nan 0.000 0.520 268 R N -0.727 119.832 120.500 0.099 0.000 2.080 268 R HA 0.282 4.623 4.340 0.001 0.000 0.222 268 R C 0.934 177.255 176.300 0.035 0.000 1.107 268 R CA 1.988 58.111 56.100 0.039 0.000 0.980 268 R CB -0.032 30.200 30.300 -0.114 0.000 0.879 268 R HN 1.029 nan 8.270 nan 0.000 0.439 269 Y N -3.512 116.791 120.300 0.006 0.000 2.713 269 Y HA 0.571 5.121 4.550 0.001 0.000 0.335 269 Y C -3.039 173.120 175.900 0.432 0.000 1.222 269 Y CA -3.204 54.924 58.100 0.047 0.000 1.061 269 Y CB 0.545 38.937 38.460 -0.113 0.000 1.314 269 Y HN -0.149 nan 8.280 nan 0.000 0.453 270 P HA 0.173 nan 4.420 nan 0.000 0.275 270 P C -0.343 177.109 177.300 0.253 0.000 1.227 270 P CA -0.192 63.201 63.100 0.489 0.000 0.781 270 P CB 1.174 33.166 31.700 0.487 0.000 0.906 271 S N 1.027 116.651 115.700 -0.127 0.000 2.584 271 S HA 0.054 4.524 4.470 0.001 0.000 0.270 271 S C 1.240 175.798 174.600 -0.070 0.000 1.346 271 S CA 0.052 57.959 58.200 -0.489 0.000 1.018 271 S CB -0.355 62.546 63.200 -0.498 0.000 0.899 271 S HN 0.449 nan 8.310 nan 0.000 0.542 272 T N 2.493 117.028 114.554 -0.031 0.000 2.699 272 T HA -0.093 4.257 4.350 0.001 0.000 0.268 272 T C 2.075 176.765 174.700 -0.016 0.000 1.036 272 T CA 1.852 63.976 62.100 0.040 0.000 1.147 272 T CB -1.322 67.646 68.868 0.166 0.000 0.862 272 T HN 0.887 nan 8.240 nan 0.000 0.446 273 G N 1.368 110.177 108.800 0.015 0.000 2.553 273 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 273 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 273 G C 1.513 176.600 174.900 0.313 0.000 1.195 273 G CA 1.081 46.269 45.100 0.146 0.000 0.779 273 G HN 0.472 nan 8.290 nan 0.000 0.577 274 I N 0.724 121.431 120.570 0.227 0.000 2.546 274 I HA 0.074 4.245 4.170 0.001 0.000 0.255 274 I C 2.570 178.793 176.117 0.177 0.000 1.163 274 I CA 0.524 61.953 61.300 0.215 0.000 1.457 274 I CB -0.135 37.996 38.000 0.218 0.000 1.092 274 I HN 0.156 nan 8.210 nan 0.000 0.434 275 L N -0.156 121.150 121.223 0.138 0.000 2.083 275 L HA -0.203 4.138 4.340 0.001 0.000 0.209 275 L C 2.675 179.638 176.870 0.155 0.000 1.083 275 L CA 1.591 56.530 54.840 0.165 0.000 0.752 275 L CB -0.838 41.157 42.059 -0.107 0.000 0.899 275 L HN 0.414 nan 8.230 nan 0.000 0.433 276 S N -0.843 114.772 115.700 -0.143 0.000 2.371 276 S HA -0.111 4.360 4.470 0.001 0.000 0.224 276 S C 1.926 176.626 174.600 0.167 0.000 1.029 276 S CA 0.994 58.989 58.200 -0.342 0.000 0.978 276 S CB -0.623 62.291 63.200 -0.477 0.000 0.833 276 S HN 0.139 nan 8.310 nan 0.000 0.466 277 V N 2.441 122.451 119.914 0.159 0.000 2.261 277 V HA -0.113 4.007 4.120 0.001 0.000 0.246 277 V C 2.590 178.772 176.094 0.147 0.000 1.047 277 V CA 1.637 63.997 62.300 0.100 0.000 1.015 277 V CB -0.691 31.110 31.823 -0.038 0.000 0.642 277 V HN 0.466 nan 8.190 nan 0.000 0.446 278 I N -0.575 120.080 120.570 0.142 0.000 2.394 278 I HA -0.197 3.974 4.170 0.001 0.000 0.251 278 I C 2.313 178.763 176.117 0.555 0.000 1.136 278 I CA 1.475 62.853 61.300 0.130 0.000 1.425 278 I CB -1.404 36.534 38.000 -0.104 0.000 1.079 278 I HN 0.333 nan 8.210 nan 0.000 0.425 279 F N 2.100 122.327 119.950 0.462 0.000 2.091 279 F HA -0.284 4.244 4.527 0.002 0.000 0.299 279 F C 2.684 178.653 175.800 0.282 0.000 1.103 279 F CA 2.041 60.206 58.000 0.276 0.000 1.228 279 F CB -0.099 39.076 39.000 0.292 0.000 0.984 279 F HN -0.028 nan 8.300 nan 0.000 0.477 280 S N 0.876 116.884 115.700 0.512 0.000 2.383 280 S HA -0.133 4.338 4.470 0.001 0.000 0.227 280 S C 2.026 176.769 174.600 0.240 0.000 1.026 280 S CA 1.287 59.704 58.200 0.362 0.000 0.981 280 S CB -0.542 62.860 63.200 0.337 0.000 0.818 280 S HN 0.385 nan 8.310 nan 0.000 0.472 281 L N 0.633 122.012 121.223 0.259 0.000 2.187 281 L HA -0.153 4.188 4.340 0.001 0.000 0.213 281 L C 2.335 179.397 176.870 0.319 0.000 1.100 281 L CA 1.161 56.158 54.840 0.261 0.000 0.765 281 L CB -0.647 41.583 42.059 0.285 0.000 0.904 281 L HN 0.463 nan 8.230 nan 0.000 0.437 282 H N -1.033 118.219 119.070 0.304 0.000 2.486 282 H HA 0.085 4.642 4.556 0.001 0.000 0.287 282 H C 2.137 177.486 175.328 0.035 0.000 1.010 282 H CA 0.728 56.908 56.048 0.220 0.000 1.324 282 H CB 0.831 30.631 29.762 0.065 0.000 1.446 282 H HN 0.197 nan 8.280 nan 0.000 0.537 283 I N 0.681 121.263 120.570 0.020 0.000 3.030 283 I HA -0.053 4.118 4.170 0.001 0.000 0.270 283 I C 0.885 177.007 176.117 0.009 0.000 1.211 283 I CA 0.468 61.742 61.300 -0.042 0.000 1.479 283 I CB -0.252 37.652 38.000 -0.160 0.000 1.105 283 I HN 0.099 nan 8.210 nan 0.000 0.447 284 c N 0.301 118.931 118.600 0.050 0.000 2.595 284 c HA 0.369 4.940 4.570 0.001 0.000 0.338 284 c C 1.532 175.635 174.090 0.021 0.000 1.219 284 c CA -0.767 55.569 56.329 0.011 0.000 1.811 284 c CB 2.251 44.798 42.510 0.061 0.000 2.313 284 c HN 0.352 nan 8.230 nan 0.000 0.499 285 D N -0.099 120.295 120.400 -0.010 0.000 2.338 285 D HA 0.071 4.711 4.640 0.001 0.000 0.208 285 D C 0.255 176.552 176.300 -0.005 0.000 0.997 285 D CA 0.866 54.861 54.000 -0.010 0.000 0.880 285 D CB 0.596 41.378 40.800 -0.030 0.000 0.980 285 D HN 0.698 nan 8.370 nan 0.000 0.509 286 E N 0.617 120.829 120.200 0.020 0.000 2.278 286 E HA 0.390 4.741 4.350 0.001 0.000 0.272 286 E C -1.781 174.871 176.600 0.088 0.000 0.890 286 E CA -0.435 55.990 56.400 0.041 0.000 0.770 286 E CB 2.515 32.244 29.700 0.049 0.000 1.212 286 E HN -0.313 nan 8.360 nan 0.000 0.415 287 V N 4.243 124.202 119.914 0.074 0.000 2.483 287 V HA 0.352 4.473 4.120 0.001 0.000 0.297 287 V C -1.044 175.084 176.094 0.056 0.000 1.027 287 V CA -0.863 61.483 62.300 0.077 0.000 0.855 287 V CB 1.869 33.725 31.823 0.056 0.000 0.995 287 V HN 0.676 nan 8.190 nan 0.000 0.424 288 D N 4.427 124.868 120.400 0.068 0.000 2.344 288 D HA 0.522 5.162 4.640 0.001 0.000 0.239 288 D C -0.643 175.585 176.300 -0.120 0.000 1.064 288 D CA -0.349 53.665 54.000 0.023 0.000 0.829 288 D CB 2.543 43.438 40.800 0.160 0.000 1.129 288 D HN 0.182 nan 8.370 nan 0.000 0.506 289 L N 2.775 123.866 121.223 -0.219 0.000 2.307 289 L HA 0.369 4.710 4.340 0.001 0.000 0.282 289 L C -0.917 175.790 176.870 -0.273 0.000 1.051 289 L CA -0.371 54.339 54.840 -0.216 0.000 0.804 289 L CB 0.550 42.394 42.059 -0.359 0.000 1.197 289 L HN 0.276 nan 8.230 nan 0.000 0.431 290 Y N 0.761 121.170 120.300 0.182 0.000 2.477 290 Y HA 0.536 5.086 4.550 0.001 0.000 0.347 290 Y C 0.960 177.084 175.900 0.374 0.000 0.981 290 Y CA -0.650 57.571 58.100 0.202 0.000 1.033 290 Y CB 2.250 40.743 38.460 0.055 0.000 1.245 290 Y HN 0.653 nan 8.280 nan 0.000 0.455 291 G N 1.171 110.261 108.800 0.483 0.000 2.176 291 G HA2 -0.293 3.668 3.960 0.001 0.000 0.252 291 G HA3 -0.293 3.668 3.960 0.001 0.000 0.252 291 G C -0.735 174.343 174.900 0.296 0.000 1.024 291 G CA -0.358 44.966 45.100 0.373 0.000 0.755 291 G HN 0.330 nan 8.290 nan 0.000 0.507 292 F N 0.628 120.679 119.950 0.168 0.000 2.421 292 F HA 0.638 5.166 4.527 0.001 0.000 0.337 292 F C 1.083 176.941 175.800 0.097 0.000 1.105 292 F CA 0.591 58.681 58.000 0.150 0.000 1.049 292 F CB 1.726 40.800 39.000 0.122 0.000 1.139 292 F HN 0.928 nan 8.300 nan 0.000 0.479 293 G N 1.173 110.097 108.800 0.208 0.000 2.660 293 G HA2 0.280 4.241 3.960 0.001 0.000 0.247 293 G HA3 0.280 4.241 3.960 0.001 0.000 0.247 293 G C -0.918 173.632 174.900 -0.584 0.000 1.328 293 G CA -0.694 44.392 45.100 -0.023 0.000 0.884 293 G HN 1.049 nan 8.290 nan 0.000 0.531 294 A N -0.189 122.006 122.820 -1.042 0.000 2.259 294 A HA 0.683 5.004 4.320 0.001 0.000 0.278 294 A C 0.714 178.026 177.584 -0.452 0.000 1.107 294 A CA 0.935 52.298 52.037 -1.123 0.000 0.828 294 A CB 0.126 18.381 19.000 -1.241 0.000 1.111 294 A HN 1.788 nan 8.150 nan 0.000 0.498 295 D N -1.039 119.162 120.400 -0.332 0.000 2.447 295 D HA 0.219 4.859 4.640 0.001 0.000 0.265 295 D C 1.239 177.465 176.300 -0.123 0.000 1.250 295 D CA 0.271 54.182 54.000 -0.148 0.000 1.046 295 D CB 0.051 40.805 40.800 -0.076 0.000 1.095 295 D HN 0.409 nan 8.370 nan 0.000 0.555 296 S N -1.202 114.463 115.700 -0.060 0.000 2.474 296 S HA -0.147 4.324 4.470 0.001 0.000 0.235 296 S C 1.128 175.705 174.600 -0.039 0.000 0.997 296 S CA 0.561 58.737 58.200 -0.040 0.000 0.949 296 S CB -0.489 62.703 63.200 -0.014 0.000 0.766 296 S HN 0.515 nan 8.310 nan 0.000 0.517 297 K N 0.535 120.909 120.400 -0.045 0.000 2.374 297 K HA 0.323 4.643 4.320 0.001 0.000 0.196 297 K C 1.193 177.770 176.600 -0.039 0.000 1.023 297 K CA 0.333 56.603 56.287 -0.028 0.000 1.103 297 K CB 0.130 32.624 32.500 -0.010 0.000 0.848 297 K HN 0.490 nan 8.250 nan 0.000 0.528 298 G N 1.799 110.544 108.800 -0.092 0.000 2.157 298 G HA2 -0.214 3.747 3.960 0.001 0.000 0.248 298 G HA3 -0.214 3.747 3.960 0.001 0.000 0.248 298 G C -0.357 174.440 174.900 -0.171 0.000 0.979 298 G CA -0.319 44.712 45.100 -0.116 0.000 0.650 298 G HN 0.255 nan 8.290 nan 0.000 0.529 299 N N -0.117 118.487 118.700 -0.161 0.000 2.518 299 N HA 0.468 5.209 4.740 0.001 0.000 0.283 299 N C -0.582 174.732 175.510 -0.327 0.000 1.119 299 N CA -0.109 52.874 53.050 -0.110 0.000 0.983 299 N CB 0.558 39.114 38.487 0.114 0.000 1.139 299 N HN 0.318 nan 8.380 nan 0.000 0.465 300 W N 1.296 122.481 121.300 -0.191 0.000 2.309 300 W HA 0.298 4.959 4.660 0.001 0.000 0.332 300 W C 0.013 176.251 176.519 -0.469 0.000 0.962 300 W CA -0.374 56.832 57.345 -0.232 0.000 1.497 300 W CB 0.140 29.473 29.460 -0.211 0.000 1.308 300 W HN 0.450 nan 8.180 nan 0.000 0.384 301 H N -0.750 118.296 119.070 -0.040 0.000 2.895 301 H HA 0.330 4.887 4.556 0.001 0.000 0.373 301 H C -0.489 174.711 175.328 -0.213 0.000 1.174 301 H CA -1.016 54.922 56.048 -0.184 0.000 1.144 301 H CB 1.734 31.413 29.762 -0.137 0.000 1.793 301 H HN 0.295 nan 8.280 nan 0.000 0.551 302 H N 1.070 119.979 119.070 -0.269 0.000 2.615 302 H HA -0.043 4.514 4.556 0.001 0.000 0.363 302 H C 0.465 175.475 175.328 -0.530 0.000 1.148 302 H CA -0.229 55.426 56.048 -0.655 0.000 1.401 302 H CB 0.974 29.794 29.762 -1.568 0.000 1.461 302 H HN 0.734 nan 8.280 nan 0.000 0.588 303 Y N -0.139 120.053 120.300 -0.180 0.000 2.333 303 Y HA -0.199 4.351 4.550 0.001 0.000 0.290 303 Y C 1.609 177.431 175.900 -0.131 0.000 1.144 303 Y CA 0.470 58.525 58.100 -0.074 0.000 1.228 303 Y CB -0.640 37.838 38.460 0.029 0.000 0.985 303 Y HN 0.739 nan 8.280 nan 0.000 0.542 304 W N 2.523 123.522 121.300 -0.501 0.000 3.278 304 W HA 0.421 5.081 4.660 0.001 0.000 0.308 304 W C -0.120 176.353 176.519 -0.076 0.000 1.253 304 W CA 0.056 57.102 57.345 -0.497 0.000 1.759 304 W CB -0.258 28.645 29.460 -0.929 0.000 1.093 304 W HN 0.270 nan 8.180 nan 0.000 0.648 316 T N -1.740 112.741 114.554 -0.122 0.000 2.951 316 T HA 0.218 4.568 4.350 0.001 0.000 0.268 316 T C 1.461 176.089 174.700 -0.120 0.000 1.073 316 T CA 1.553 63.580 62.100 -0.122 0.000 1.134 316 T CB 0.429 69.207 68.868 -0.150 0.000 0.884 316 T HN 0.705 nan 8.240 nan 0.000 0.479 317 G N -0.125 108.597 108.800 -0.131 0.000 2.211 317 G HA2 -0.260 3.701 3.960 0.001 0.000 0.201 317 G HA3 -0.260 3.701 3.960 0.001 0.000 0.201 317 G C 0.906 175.702 174.900 -0.174 0.000 0.997 317 G CA 0.118 45.152 45.100 -0.110 0.000 0.652 317 G HN 0.462 nan 8.290 nan 0.000 0.500 318 V N 1.570 121.294 119.914 -0.316 0.000 2.295 318 V HA 0.064 4.184 4.120 0.001 0.000 0.246 318 V C 1.357 177.025 176.094 -0.709 0.000 1.049 318 V CA 1.941 63.892 62.300 -0.581 0.000 1.024 318 V CB -0.413 30.943 31.823 -0.779 0.000 0.648 318 V HN 0.576 nan 8.190 nan 0.000 0.447 319 H N -0.398 118.531 119.070 -0.235 0.000 2.573 319 H HA 0.441 4.997 4.556 0.001 0.000 0.351 319 H C -0.888 174.415 175.328 -0.042 0.000 1.163 319 H CA -1.060 54.910 56.048 -0.130 0.000 1.205 319 H CB 1.429 31.108 29.762 -0.138 0.000 1.605 319 H HN 0.079 nan 8.280 nan 0.000 0.525 320 D N 1.444 121.952 120.400 0.179 0.000 2.505 320 D HA 0.139 4.780 4.640 0.001 0.000 0.242 320 D C 1.355 177.744 176.300 0.148 0.000 1.136 320 D CA -0.355 53.735 54.000 0.150 0.000 0.954 320 D CB 0.179 41.101 40.800 0.204 0.000 1.002 320 D HN 0.861 nan 8.370 nan 0.000 0.512 321 G N 2.382 111.217 108.800 0.058 0.000 2.442 321 G HA2 -0.287 3.674 3.960 0.001 0.000 0.219 321 G HA3 -0.287 3.674 3.960 0.001 0.000 0.219 321 G C 1.245 176.189 174.900 0.073 0.000 1.141 321 G CA 0.462 45.572 45.100 0.016 0.000 0.763 321 G HN 0.370 nan 8.290 nan 0.000 0.554 322 D N -0.121 120.320 120.400 0.069 0.000 2.097 322 D HA -0.099 4.542 4.640 0.001 0.000 0.195 322 D C 1.967 178.320 176.300 0.090 0.000 0.989 322 D CA 0.572 54.627 54.000 0.092 0.000 0.827 322 D CB -0.417 40.431 40.800 0.081 0.000 0.966 322 D HN 0.306 nan 8.370 nan 0.000 0.456 323 F N 1.678 121.612 119.950 -0.027 0.000 2.146 323 F HA -0.094 4.434 4.527 0.000 0.000 0.298 323 F C 2.209 178.027 175.800 0.030 0.000 1.096 323 F CA 1.246 59.196 58.000 -0.084 0.000 1.275 323 F CB 0.037 38.851 39.000 -0.310 0.000 1.008 323 F HN -0.092 nan 8.300 nan 0.000 0.480 324 E N -0.705 119.620 120.200 0.209 0.000 2.070 324 E HA -0.284 4.067 4.350 0.001 0.000 0.197 324 E C 2.349 179.018 176.600 0.114 0.000 1.004 324 E CA 1.625 58.136 56.400 0.186 0.000 0.805 324 E CB -0.510 29.320 29.700 0.216 0.000 0.744 324 E HN 0.357 nan 8.360 nan 0.000 0.451 325 S N 0.721 116.493 115.700 0.121 0.000 2.382 325 S HA -0.204 4.266 4.470 0.001 0.000 0.228 325 S C 1.845 176.449 174.600 0.006 0.000 1.027 325 S CA 1.441 59.713 58.200 0.120 0.000 0.991 325 S CB -0.337 62.974 63.200 0.184 0.000 0.823 325 S HN 0.276 nan 8.310 nan 0.000 0.469 326 N N 0.201 118.842 118.700 -0.099 0.000 2.166 326 N HA -0.111 4.630 4.740 0.001 0.000 0.186 326 N C 1.718 177.107 175.510 -0.201 0.000 1.019 326 N CA 1.635 54.562 53.050 -0.206 0.000 0.856 326 N CB -0.132 38.147 38.487 -0.347 0.000 0.993 326 N HN 0.343 nan 8.380 nan 0.000 0.426 327 V N 1.120 120.933 119.914 -0.169 0.000 2.287 327 V HA -0.249 3.871 4.120 0.001 0.000 0.248 327 V C 2.734 178.896 176.094 0.115 0.000 1.053 327 V CA 2.315 64.672 62.300 0.094 0.000 1.027 327 V CB -1.237 30.731 31.823 0.241 0.000 0.646 327 V HN 0.607 nan 8.190 nan 0.000 0.447 328 T N -2.751 111.833 114.554 0.049 0.000 2.788 328 T HA -0.231 4.119 4.350 0.001 0.000 0.268 328 T C 1.813 176.484 174.700 -0.047 0.000 1.044 328 T CA 2.073 64.171 62.100 -0.003 0.000 1.139 328 T CB -0.840 67.999 68.868 -0.048 0.000 0.867 328 T HN 0.439 nan 8.240 nan 0.000 0.454 329 T N 2.184 116.701 114.554 -0.062 0.000 2.684 329 T HA 0.029 4.379 4.350 0.001 0.000 0.267 329 T C 1.897 176.502 174.700 -0.159 0.000 1.036 329 T CA 1.585 63.624 62.100 -0.102 0.000 1.148 329 T CB -0.504 68.307 68.868 -0.096 0.000 0.863 329 T HN 0.431 nan 8.240 nan 0.000 0.436 330 I N 0.492 120.925 120.570 -0.228 0.000 2.252 330 I HA -0.123 4.048 4.170 0.001 0.000 0.245 330 I C 2.258 178.193 176.117 -0.303 0.000 1.102 330 I CA 1.076 62.124 61.300 -0.419 0.000 1.385 330 I CB -0.401 37.086 38.000 -0.854 0.000 1.064 330 I HN 0.186 nan 8.210 nan 0.000 0.414 331 L N 0.572 121.741 121.223 -0.090 0.000 2.042 331 L HA -0.241 4.100 4.340 0.001 0.000 0.210 331 L C 2.827 179.673 176.870 -0.041 0.000 1.076 331 L CA 1.502 56.385 54.840 0.071 0.000 0.749 331 L CB -0.700 41.461 42.059 0.171 0.000 0.893 331 L HN 0.259 nan 8.230 nan 0.000 0.432 332 A N -0.153 122.613 122.820 -0.090 0.000 1.933 332 A HA -0.213 4.107 4.320 0.001 0.000 0.218 332 A C 2.494 180.002 177.584 -0.127 0.000 1.175 332 A CA 1.895 53.859 52.037 -0.121 0.000 0.628 332 A CB -0.678 18.236 19.000 -0.144 0.000 0.814 332 A HN 0.537 nan 8.150 nan 0.000 0.444 333 S N 0.366 115.982 115.700 -0.141 0.000 2.447 333 S HA -0.061 4.410 4.470 0.001 0.000 0.233 333 S C 1.449 175.974 174.600 -0.124 0.000 1.006 333 S CA 1.070 59.186 58.200 -0.139 0.000 0.957 333 S CB -0.730 62.370 63.200 -0.166 0.000 0.773 333 S HN 0.890 nan 8.310 nan 0.000 0.507 334 I N -1.748 118.750 120.570 -0.119 0.000 3.904 334 I HA 0.441 4.611 4.170 0.001 0.000 0.333 334 I C -0.234 175.820 176.117 -0.105 0.000 1.361 334 I CA -0.506 60.737 61.300 -0.095 0.000 1.116 334 I CB -1.140 36.827 38.000 -0.057 0.000 1.028 334 I HN 0.056 nan 8.210 nan 0.000 0.398 335 N N 1.320 119.957 118.700 -0.106 0.000 2.714 335 N HA -0.176 4.565 4.740 0.001 0.000 0.250 335 N C 0.765 176.200 175.510 -0.125 0.000 1.117 335 N CA 0.661 53.647 53.050 -0.108 0.000 0.719 335 N CB -0.716 37.714 38.487 -0.096 0.000 1.081 335 N HN 0.393 nan 8.380 nan 0.000 0.557 336 K N 0.145 120.467 120.400 -0.130 0.000 2.305 336 K HA 0.202 4.523 4.320 0.001 0.000 0.199 336 K C 1.082 177.633 176.600 -0.081 0.000 1.047 336 K CA 0.835 57.027 56.287 -0.159 0.000 0.976 336 K CB 0.242 32.639 32.500 -0.172 0.000 0.765 336 K HN 0.670 nan 8.250 nan 0.000 0.474 337 I N -2.951 117.578 120.570 -0.069 0.000 3.095 337 I HA 0.435 4.606 4.170 0.001 0.000 0.310 337 I C -1.223 174.830 176.117 -0.108 0.000 1.196 337 I CA -1.290 59.969 61.300 -0.069 0.000 0.985 337 I CB 2.252 40.205 38.000 -0.078 0.000 1.250 337 I HN -0.288 nan 8.210 nan 0.000 0.446 338 R N 2.746 123.174 120.500 -0.121 0.000 2.589 338 R HA 0.720 5.060 4.340 0.001 0.000 0.293 338 R C -1.198 174.889 176.300 -0.355 0.000 0.963 338 R CA -0.821 55.129 56.100 -0.250 0.000 0.905 338 R CB 2.501 32.650 30.300 -0.251 0.000 1.144 338 R HN 0.568 nan 8.270 nan 0.000 0.459 339 I N 3.112 123.400 120.570 -0.471 0.000 2.378 339 I HA 0.281 4.451 4.170 0.001 0.000 0.291 339 I C -0.754 174.974 176.117 -0.647 0.000 0.992 339 I CA -0.595 60.458 61.300 -0.411 0.000 1.154 339 I CB 1.064 38.923 38.000 -0.234 0.000 1.315 339 I HN 0.365 nan 8.210 nan 0.000 0.448 340 F N 5.890 125.605 119.950 -0.391 0.000 2.371 340 F HA 0.344 4.872 4.527 0.001 0.000 0.363 340 F C 1.318 177.105 175.800 -0.022 0.000 1.122 340 F CA -0.495 57.309 58.000 -0.327 0.000 1.129 340 F CB 0.954 39.420 39.000 -0.890 0.000 1.173 340 F HN 0.385 nan 8.300 nan 0.000 0.489 341 K N 2.175 122.688 120.400 0.188 0.000 2.366 341 K HA 0.190 4.510 4.320 0.001 0.000 0.198 341 K C 1.475 178.239 176.600 0.274 0.000 1.044 341 K CA 0.491 56.884 56.287 0.178 0.000 0.973 341 K CB -0.090 32.460 32.500 0.083 0.000 0.767 341 K HN 0.959 nan 8.250 nan 0.000 0.475 342 G N 1.570 110.651 108.800 0.469 0.000 2.552 342 G HA2 -0.281 3.680 3.960 0.001 0.000 0.265 342 G HA3 -0.281 3.680 3.960 0.001 0.000 0.265 342 G C -0.469 174.500 174.900 0.115 0.000 1.234 342 G CA -0.256 45.023 45.100 0.299 0.000 0.944 342 G HN 0.125 nan 8.290 nan 0.000 0.568 343 R N 0.000 120.530 120.500 0.050 0.000 2.786 343 R HA 0.000 4.341 4.340 0.001 0.000 0.208 343 R CA 0.000 56.112 56.100 0.020 0.000 0.921 343 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 343 R HN 0.000 nan 8.270 nan 0.000 0.535