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 1ad0_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScATSGFTFT DYYMNWVRQA PGKGLEWLGF DATA SEQUENCE IANGYTTEYS ASVKGRFTIS RDKSKSTLYL QLQAEDSAIY YcTRDRGLRF DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPCSRS TSESTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSGLYSLSSV VTVPSSSLGT KTYTcNVDHK DATA SEQUENCE PSNTKVDKRV E 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.549 176.600 -0.085 0.000 1.382 1 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 2 V N 4.156 123.910 119.914 -0.267 0.000 2.521 2 V HA 0.168 4.284 4.120 -0.008 0.000 0.286 2 V C 0.055 176.023 176.094 -0.211 0.000 1.034 2 V CA 0.413 62.489 62.300 -0.373 0.000 1.045 2 V CB 1.086 32.166 31.823 -1.239 0.000 0.974 2 V HN 0.600 nan 8.190 nan 0.000 0.480 3 Q N 4.933 124.727 119.800 -0.009 0.000 2.304 3 Q HA 0.622 4.958 4.340 -0.008 0.000 0.270 3 Q C -1.451 174.594 176.000 0.075 0.000 1.035 3 Q CA -0.539 55.280 55.803 0.026 0.000 0.781 3 Q CB 2.568 31.317 28.738 0.019 0.000 1.261 3 Q HN 0.642 nan 8.270 nan 0.000 0.444 4 L N 3.450 124.715 121.223 0.070 0.000 2.325 4 L HA 0.592 4.927 4.340 -0.008 0.000 0.281 4 L C -1.127 175.775 176.870 0.053 0.000 1.004 4 L CA -0.910 53.968 54.840 0.062 0.000 0.823 4 L CB 1.400 43.496 42.059 0.061 0.000 1.236 4 L HN 0.363 nan 8.230 nan 0.000 0.415 5 L N 3.242 124.479 121.223 0.024 0.000 2.372 5 L HA 0.483 4.818 4.340 -0.008 0.000 0.273 5 L C -0.461 176.432 176.870 0.038 0.000 0.989 5 L CA -0.109 54.751 54.840 0.033 0.000 0.841 5 L CB 1.594 43.662 42.059 0.014 0.000 1.225 5 L HN 0.458 nan 8.230 nan 0.000 0.414 6 E N 2.236 122.481 120.200 0.076 0.000 2.319 6 E HA 0.783 5.128 4.350 -0.008 0.000 0.268 6 E C -0.604 176.047 176.600 0.085 0.000 1.050 6 E CA -0.239 56.234 56.400 0.122 0.000 0.878 6 E CB 1.368 31.184 29.700 0.193 0.000 1.066 6 E HN 0.629 nan 8.360 nan 0.000 0.406 7 S N -0.466 115.288 115.700 0.090 0.000 2.567 7 S HA 0.693 5.158 4.470 -0.008 0.000 0.270 7 S C 0.448 175.062 174.600 0.023 0.000 1.152 7 S CA -0.460 57.763 58.200 0.039 0.000 0.835 7 S CB 1.518 64.733 63.200 0.025 0.000 1.115 7 S HN 0.965 nan 8.310 nan 0.000 0.459 8 G N -0.069 108.719 108.800 -0.020 0.000 2.231 8 G HA2 0.083 4.038 3.960 -0.008 0.000 0.206 8 G HA3 0.083 4.038 3.960 -0.008 0.000 0.206 8 G C 0.578 175.416 174.900 -0.103 0.000 0.996 8 G CA -0.000 45.066 45.100 -0.057 0.000 0.645 8 G HN 1.620 nan 8.290 nan 0.000 0.498 9 G N 0.090 108.833 108.800 -0.095 0.000 2.467 9 G HA2 0.735 4.690 3.960 -0.008 0.000 0.257 9 G HA3 0.735 4.690 3.960 -0.008 0.000 0.257 9 G C 0.463 175.298 174.900 -0.107 0.000 1.227 9 G CA 0.705 45.732 45.100 -0.121 0.000 0.835 9 G HN 1.542 nan 8.290 nan 0.000 0.556 10 G N -0.128 108.604 108.800 -0.113 0.000 2.427 10 G HA2 0.478 4.433 3.960 -0.008 0.000 0.306 10 G HA3 0.478 4.433 3.960 -0.008 0.000 0.306 10 G C -1.534 173.316 174.900 -0.084 0.000 1.280 10 G CA -0.848 44.191 45.100 -0.101 0.000 0.837 10 G HN 0.976 nan 8.290 nan 0.000 0.482 11 L N 0.715 121.898 121.223 -0.066 0.000 2.367 11 L HA 0.673 5.008 4.340 -0.008 0.000 0.275 11 L C -0.176 176.689 176.870 -0.009 0.000 1.129 11 L CA -0.156 54.672 54.840 -0.021 0.000 0.839 11 L CB 1.032 43.104 42.059 0.022 0.000 1.133 11 L HN 0.441 nan 8.230 nan 0.000 0.453 12 V N 4.050 123.969 119.914 0.008 0.000 2.841 12 V HA 0.410 4.526 4.120 -0.008 0.000 0.310 12 V C -0.433 175.678 176.094 0.029 0.000 1.090 12 V CA -0.901 61.397 62.300 -0.003 0.000 0.930 12 V CB 1.621 33.419 31.823 -0.041 0.000 1.014 12 V HN 0.783 nan 8.190 nan 0.000 0.425 13 Q N 4.086 123.898 119.800 0.021 0.000 2.314 13 Q HA 0.355 4.691 4.340 -0.008 0.000 0.258 13 Q C -2.565 173.449 176.000 0.024 0.000 0.954 13 Q CA -1.260 54.560 55.803 0.029 0.000 0.890 13 Q CB 1.291 30.040 28.738 0.018 0.000 1.210 13 Q HN 0.476 nan 8.270 nan 0.000 0.410 14 P HA 0.034 nan 4.420 nan 0.000 0.262 14 P C -0.042 177.270 177.300 0.021 0.000 1.182 14 P CA 1.397 64.516 63.100 0.031 0.000 0.761 14 P CB 0.559 32.279 31.700 0.032 0.000 0.795 15 G N 1.958 110.771 108.800 0.022 0.000 2.157 15 G HA2 -0.142 3.813 3.960 -0.008 0.000 0.248 15 G HA3 -0.142 3.813 3.960 -0.008 0.000 0.248 15 G C 0.571 175.474 174.900 0.004 0.000 0.979 15 G CA -0.213 44.895 45.100 0.014 0.000 0.650 15 G HN 0.875 nan 8.290 nan 0.000 0.529 16 G N -0.747 108.053 108.800 -0.001 0.000 2.531 16 G HA2 0.669 4.625 3.960 -0.008 0.000 0.313 16 G HA3 0.669 4.625 3.960 -0.008 0.000 0.313 16 G C -0.064 174.813 174.900 -0.038 0.000 1.238 16 G CA 0.485 45.574 45.100 -0.019 0.000 0.994 16 G HN 0.759 nan 8.290 nan 0.000 0.493 17 S N -1.373 114.292 115.700 -0.060 0.000 2.578 17 S HA 0.748 5.214 4.470 -0.008 0.000 0.301 17 S C -1.081 173.442 174.600 -0.128 0.000 1.091 17 S CA -0.354 57.790 58.200 -0.094 0.000 1.032 17 S CB 1.673 64.822 63.200 -0.085 0.000 1.064 17 S HN 0.574 nan 8.310 nan 0.000 0.508 18 L N 1.624 122.733 121.223 -0.189 0.000 2.556 18 L HA 0.588 4.923 4.340 -0.008 0.000 0.257 18 L C -1.267 175.438 176.870 -0.274 0.000 0.955 18 L CA -0.292 54.415 54.840 -0.220 0.000 0.850 18 L CB 1.977 43.881 42.059 -0.258 0.000 1.398 18 L HN 0.697 nan 8.230 nan 0.000 0.412 19 R N 3.824 124.184 120.500 -0.233 0.000 2.483 19 R HA 0.727 5.062 4.340 -0.008 0.000 0.303 19 R C -1.715 174.472 176.300 -0.187 0.000 0.987 19 R CA -0.580 55.385 56.100 -0.224 0.000 0.881 19 R CB 1.061 31.262 30.300 -0.164 0.000 1.177 19 R HN 0.711 nan 8.270 nan 0.000 0.451 20 L N 2.491 123.561 121.223 -0.256 0.000 2.360 20 L HA 0.549 4.884 4.340 -0.008 0.000 0.271 20 L C 0.148 177.070 176.870 0.086 0.000 1.057 20 L CA -0.712 54.029 54.840 -0.165 0.000 0.803 20 L CB 1.812 43.629 42.059 -0.404 0.000 1.207 20 L HN 0.701 nan 8.230 nan 0.000 0.445 21 S N 0.127 115.948 115.700 0.201 0.000 2.548 21 S HA 0.560 5.025 4.470 -0.008 0.000 0.286 21 S C -0.983 173.737 174.600 0.201 0.000 1.098 21 S CA -0.824 57.514 58.200 0.231 0.000 0.930 21 S CB 1.888 65.222 63.200 0.224 0.000 1.070 21 S HN 0.735 nan 8.310 nan 0.000 0.480 22 c N 3.192 121.825 118.600 0.056 0.000 2.455 22 c HA 0.808 5.373 4.570 -0.008 0.000 0.321 22 c C 0.347 174.349 174.090 -0.147 0.000 1.102 22 c CA -0.095 56.218 56.329 -0.027 0.000 1.413 22 c CB -0.776 41.644 42.510 -0.151 0.000 1.952 22 c HN 1.191 nan 8.230 nan 0.000 0.428 23 A N 5.129 127.875 122.820 -0.123 0.000 2.320 23 A HA 0.695 5.010 4.320 -0.008 0.000 0.287 23 A C 0.604 178.096 177.584 -0.154 0.000 1.181 23 A CA 0.265 52.193 52.037 -0.182 0.000 0.831 23 A CB 0.424 19.350 19.000 -0.124 0.000 1.102 23 A HN 1.208 nan 8.150 nan 0.000 0.513 24 T N -0.297 114.107 114.554 -0.250 0.000 2.948 24 T HA 0.858 5.203 4.350 -0.008 0.000 0.285 24 T C -0.070 174.502 174.700 -0.213 0.000 1.019 24 T CA 0.036 62.047 62.100 -0.149 0.000 1.013 24 T CB 1.412 70.221 68.868 -0.097 0.000 1.117 24 T HN 2.046 nan 8.240 nan 0.000 0.533 25 S N -1.504 114.114 115.700 -0.137 0.000 2.622 25 S HA 0.581 5.046 4.470 -0.008 0.000 0.275 25 S C 0.522 175.116 174.600 -0.011 0.000 1.112 25 S CA 0.036 58.151 58.200 -0.142 0.000 0.837 25 S CB 0.709 63.858 63.200 -0.084 0.000 1.082 25 S HN 2.532 nan 8.310 nan 0.000 0.456 26 G N 0.362 109.146 108.800 -0.026 0.000 2.157 26 G HA2 0.022 3.977 3.960 -0.008 0.000 0.248 26 G HA3 0.022 3.977 3.960 -0.008 0.000 0.248 26 G C -0.156 174.846 174.900 0.171 0.000 0.979 26 G CA 0.750 45.885 45.100 0.058 0.000 0.650 26 G HN 2.176 nan 8.290 nan 0.000 0.529 27 F N -2.195 117.731 119.950 -0.039 0.000 2.719 27 F HA 0.675 5.198 4.527 -0.008 0.000 0.309 27 F C -0.245 175.621 175.800 0.111 0.000 1.138 27 F CA -0.916 57.089 58.000 0.007 0.000 0.943 27 F CB 0.443 39.372 39.000 -0.118 0.000 1.304 27 F HN 0.041 nan 8.300 nan 0.000 0.445 28 T N 3.950 118.642 114.554 0.229 0.000 2.775 28 T HA 0.060 4.405 4.350 -0.008 0.000 0.281 28 T C 0.782 175.595 174.700 0.188 0.000 0.908 28 T CA 0.120 62.305 62.100 0.142 0.000 1.123 28 T CB -0.266 68.709 68.868 0.178 0.000 0.879 28 T HN 0.589 nan 8.240 nan 0.000 0.547 29 F N 4.188 123.986 119.950 -0.253 0.000 2.063 29 F HA -0.222 4.300 4.527 -0.008 0.000 0.298 29 F C 2.566 178.439 175.800 0.122 0.000 1.109 29 F CA 2.268 60.156 58.000 -0.187 0.000 1.212 29 F CB -0.857 37.995 39.000 -0.247 0.000 0.973 29 F HN 0.600 nan 8.300 nan 0.000 0.480 30 T N -2.891 111.622 114.554 -0.069 0.000 3.113 30 T HA -0.076 4.269 4.350 -0.008 0.000 0.263 30 T C 1.285 175.928 174.700 -0.096 0.000 1.143 30 T CA 1.034 63.042 62.100 -0.153 0.000 1.090 30 T CB -0.452 68.403 68.868 -0.022 0.000 0.922 30 T HN 0.206 nan 8.240 nan 0.000 0.521 31 D N 0.072 120.466 120.400 -0.009 0.000 2.348 31 D HA 0.147 4.783 4.640 -0.008 0.000 0.211 31 D C -0.381 175.757 176.300 -0.269 0.000 0.998 31 D CA 0.455 54.373 54.000 -0.137 0.000 0.873 31 D CB 0.093 40.783 40.800 -0.184 0.000 0.925 31 D HN 0.505 nan 8.370 nan 0.000 0.524 32 Y N -0.892 119.442 120.300 0.056 0.000 2.524 32 Y HA 0.324 4.869 4.550 -0.008 0.000 0.344 32 Y C -0.298 175.628 175.900 0.044 0.000 1.012 32 Y CA -1.224 56.936 58.100 0.100 0.000 1.068 32 Y CB 0.927 39.475 38.460 0.148 0.000 1.249 32 Y HN -0.234 nan 8.280 nan 0.000 0.468 33 Y N 2.878 123.229 120.300 0.083 0.000 2.402 33 Y HA 0.246 4.791 4.550 -0.008 0.000 0.333 33 Y C -0.116 175.819 175.900 0.057 0.000 1.076 33 Y CA -0.327 57.769 58.100 -0.007 0.000 1.299 33 Y CB 0.515 38.872 38.460 -0.172 0.000 1.197 33 Y HN 0.309 nan 8.280 nan 0.000 0.517 34 M N 4.349 124.045 119.600 0.160 0.000 2.336 34 M HA 0.343 4.819 4.480 -0.008 0.000 0.342 34 M C -0.444 175.958 176.300 0.171 0.000 1.128 34 M CA -0.583 54.792 55.300 0.124 0.000 1.016 34 M CB 1.299 33.950 32.600 0.085 0.000 1.665 34 M HN 0.651 nan 8.290 nan 0.000 0.445 35 N N 1.017 119.750 118.700 0.055 0.000 2.653 35 N HA 0.589 5.324 4.740 -0.008 0.000 0.294 35 N C -1.624 173.728 175.510 -0.264 0.000 1.305 35 N CA -0.437 52.667 53.050 0.091 0.000 0.827 35 N CB 2.148 40.792 38.487 0.262 0.000 1.415 35 N HN 0.554 nan 8.380 nan 0.000 0.546 36 W N 0.503 121.759 121.300 -0.073 0.000 2.968 36 W HA 0.496 5.152 4.660 -0.007 0.000 0.337 36 W C -1.116 175.320 176.519 -0.138 0.000 1.060 36 W CA -0.528 56.778 57.345 -0.064 0.000 1.240 36 W CB 1.505 30.973 29.460 0.013 0.000 1.370 36 W HN -0.001 nan 8.180 nan 0.000 0.459 37 V N 4.193 124.213 119.914 0.177 0.000 2.709 37 V HA 0.625 4.741 4.120 -0.008 0.000 0.308 37 V C -0.292 175.949 176.094 0.245 0.000 1.062 37 V CA -1.250 61.139 62.300 0.149 0.000 0.901 37 V CB 1.915 33.749 31.823 0.018 0.000 1.003 37 V HN 0.565 nan 8.190 nan 0.000 0.425 38 R N 3.064 123.612 120.500 0.079 0.000 2.803 38 R HA 0.826 5.161 4.340 -0.008 0.000 0.276 38 R C -0.993 175.317 176.300 0.018 0.000 0.978 38 R CA -0.895 55.103 56.100 -0.170 0.000 0.939 38 R CB 2.319 32.167 30.300 -0.753 0.000 1.179 38 R HN 0.664 nan 8.270 nan 0.000 0.472 39 Q N 1.977 121.779 119.800 0.003 0.000 2.290 39 Q HA 0.464 4.799 4.340 -0.008 0.000 0.269 39 Q C -1.398 174.623 176.000 0.035 0.000 1.016 39 Q CA -0.632 55.230 55.803 0.099 0.000 0.754 39 Q CB 2.162 31.062 28.738 0.270 0.000 1.247 39 Q HN 0.853 nan 8.270 nan 0.000 0.451 40 A N 5.333 128.178 122.820 0.041 0.000 2.450 40 A HA 0.348 4.663 4.320 -0.008 0.000 0.255 40 A C -1.819 175.802 177.584 0.062 0.000 1.096 40 A CA -1.170 50.896 52.037 0.049 0.000 0.778 40 A CB -0.131 18.902 19.000 0.055 0.000 1.031 40 A HN 0.740 nan 8.150 nan 0.000 0.494 41 P HA -0.162 nan 4.420 nan 0.000 0.115 41 P C 0.815 178.155 177.300 0.067 0.000 0.977 41 P CA 1.776 64.917 63.100 0.067 0.000 0.914 41 P CB -0.832 30.914 31.700 0.077 0.000 1.641 42 G N -1.519 107.320 108.800 0.064 0.000 2.613 42 G HA2 -0.132 3.823 3.960 -0.008 0.000 0.199 42 G HA3 -0.132 3.823 3.960 -0.008 0.000 0.199 42 G C 0.253 175.185 174.900 0.053 0.000 0.991 42 G CA -0.498 44.636 45.100 0.057 0.000 0.756 42 G HN 0.296 nan 8.290 nan 0.000 0.515 43 K N 0.745 121.180 120.400 0.058 0.000 2.760 43 K HA 0.741 5.056 4.320 -0.008 0.000 0.285 43 K C 1.429 178.066 176.600 0.061 0.000 1.016 43 K CA 0.384 56.705 56.287 0.057 0.000 1.087 43 K CB -0.337 32.198 32.500 0.058 0.000 1.427 43 K HN 0.279 nan 8.250 nan 0.000 0.524 44 G N -0.361 108.479 108.800 0.066 0.000 2.494 44 G HA2 0.446 4.401 3.960 -0.008 0.000 0.270 44 G HA3 0.446 4.401 3.960 -0.008 0.000 0.270 44 G C -0.906 174.055 174.900 0.101 0.000 1.423 44 G CA -0.576 44.569 45.100 0.075 0.000 1.055 44 G HN 0.247 nan 8.290 nan 0.000 0.536 45 L N 0.061 121.358 121.223 0.123 0.000 2.313 45 L HA 0.463 4.798 4.340 -0.008 0.000 0.283 45 L C -0.171 176.812 176.870 0.188 0.000 1.013 45 L CA -0.395 54.550 54.840 0.175 0.000 0.816 45 L CB 1.902 44.082 42.059 0.202 0.000 1.236 45 L HN 0.594 nan 8.230 nan 0.000 0.419 46 E N 3.093 123.405 120.200 0.187 0.000 2.218 46 E HA 0.148 4.493 4.350 -0.008 0.000 0.263 46 E C -1.506 175.246 176.600 0.253 0.000 0.879 46 E CA -0.802 55.720 56.400 0.205 0.000 0.762 46 E CB 1.464 31.248 29.700 0.140 0.000 1.166 46 E HN 0.506 nan 8.360 nan 0.000 0.415 47 W N 6.298 127.667 121.300 0.115 0.000 2.190 47 W HA 0.188 4.844 4.660 -0.007 0.000 0.330 47 W C -0.384 176.227 176.519 0.153 0.000 1.299 47 W CA -0.109 57.306 57.345 0.117 0.000 1.215 47 W CB 0.638 30.198 29.460 0.166 0.000 1.147 47 W HN 0.664 nan 8.180 nan 0.000 0.563 48 L N 4.796 125.716 121.223 -0.506 0.000 2.445 48 L HA 0.522 4.857 4.340 -0.008 0.000 0.207 48 L C 1.211 177.498 176.870 -0.971 0.000 1.053 48 L CA 0.595 55.164 54.840 -0.452 0.000 0.841 48 L CB -0.422 41.641 42.059 0.007 0.000 1.074 48 L HN 0.703 nan 8.230 nan 0.000 0.479 49 G N -0.179 107.750 108.800 -1.453 0.000 2.317 49 G HA2 0.343 4.298 3.960 -0.008 0.000 0.293 49 G HA3 0.343 4.298 3.960 -0.008 0.000 0.293 49 G C -2.027 172.723 174.900 -0.250 0.000 1.287 49 G CA -0.280 44.122 45.100 -1.163 0.000 0.850 49 G HN -0.039 nan 8.290 nan 0.000 0.515 50 F N -1.444 118.487 119.950 -0.031 0.000 2.711 50 F HA 0.910 5.433 4.527 -0.008 0.000 0.313 50 F C -1.224 174.602 175.800 0.044 0.000 1.141 50 F CA -1.631 56.463 58.000 0.158 0.000 0.941 50 F CB 1.354 40.605 39.000 0.418 0.000 1.349 50 F HN 0.763 nan 8.300 nan 0.000 0.464 51 I N 0.792 121.671 120.570 0.516 0.000 3.074 51 I HA 0.611 4.776 4.170 -0.008 0.000 0.310 51 I C 0.460 176.633 176.117 0.093 0.000 1.153 51 I CA -0.630 60.843 61.300 0.287 0.000 0.993 51 I CB 2.211 40.311 38.000 0.167 0.000 1.237 51 I HN 1.518 nan 8.210 nan 0.000 0.443 52 A N 3.595 126.338 122.820 -0.129 0.000 2.798 52 A HA -0.240 4.075 4.320 -0.008 0.000 0.282 52 A C 0.430 177.987 177.584 -0.046 0.000 1.464 52 A CA 1.711 53.711 52.037 -0.062 0.000 0.844 52 A CB -2.037 16.955 19.000 -0.014 0.000 1.006 52 A HN 0.878 nan 8.150 nan 0.000 0.577 53 N N -3.036 115.608 118.700 -0.094 0.000 1.855 53 N HA 0.098 4.833 4.740 -0.008 0.000 0.227 53 N C 0.815 176.264 175.510 -0.102 0.000 1.470 53 N CA 1.015 54.031 53.050 -0.057 0.000 0.703 53 N CB -0.226 38.259 38.487 -0.002 0.000 1.030 53 N HN 1.696 nan 8.380 nan 0.000 0.600 54 G N 1.591 110.247 108.800 -0.240 0.000 2.225 54 G HA2 -0.342 3.614 3.960 -0.008 0.000 0.267 54 G HA3 -0.342 3.614 3.960 -0.008 0.000 0.267 54 G C -0.388 174.312 174.900 -0.333 0.000 1.024 54 G CA 0.934 45.803 45.100 -0.384 0.000 0.784 54 G HN 0.363 nan 8.290 nan 0.000 0.507 55 Y N -2.910 117.377 120.300 -0.022 0.000 3.455 55 Y HA -0.186 4.360 4.550 -0.008 0.000 0.216 55 Y C 1.032 176.944 175.900 0.020 0.000 1.749 55 Y CA -0.030 58.063 58.100 -0.010 0.000 1.633 55 Y CB -2.548 35.929 38.460 0.029 0.000 1.616 55 Y HN 0.396 nan 8.280 nan 0.000 0.548 56 T N 1.673 116.304 114.554 0.129 0.000 2.834 56 T HA 0.480 4.825 4.350 -0.008 0.000 0.298 56 T C 0.742 175.533 174.700 0.151 0.000 0.966 56 T CA 0.457 62.642 62.100 0.142 0.000 1.141 56 T CB 0.778 69.742 68.868 0.160 0.000 0.905 56 T HN 0.490 nan 8.240 nan 0.000 0.535 57 T N 1.126 115.703 114.554 0.037 0.000 2.945 57 T HA 0.772 5.117 4.350 -0.008 0.000 0.286 57 T C -0.657 173.761 174.700 -0.470 0.000 1.025 57 T CA -0.969 61.000 62.100 -0.219 0.000 1.039 57 T CB 2.060 70.803 68.868 -0.207 0.000 1.068 57 T HN 0.433 nan 8.240 nan 0.000 0.497 58 E N 0.079 119.690 120.200 -0.981 0.000 2.331 58 E HA 0.599 4.944 4.350 -0.008 0.000 0.275 58 E C -2.032 174.053 176.600 -0.859 0.000 0.895 58 E CA -0.640 55.301 56.400 -0.765 0.000 0.753 58 E CB 1.605 30.738 29.700 -0.946 0.000 1.216 58 E HN 0.729 nan 8.360 nan 0.000 0.434 59 Y N 0.014 120.247 120.300 -0.112 0.000 2.581 59 Y HA 0.471 5.016 4.550 -0.008 0.000 0.345 59 Y C 0.146 176.027 175.900 -0.032 0.000 1.036 59 Y CA -1.144 56.838 58.100 -0.197 0.000 1.042 59 Y CB 1.977 40.355 38.460 -0.138 0.000 1.289 59 Y HN 0.474 nan 8.280 nan 0.000 0.471 60 S N 0.171 115.907 115.700 0.060 0.000 2.601 60 S HA 0.493 4.959 4.470 -0.008 0.000 0.271 60 S C 1.064 175.725 174.600 0.102 0.000 1.305 60 S CA -0.235 58.087 58.200 0.204 0.000 1.022 60 S CB 1.499 64.811 63.200 0.187 0.000 0.940 60 S HN 0.936 nan 8.310 nan 0.000 0.525 61 A N 1.976 124.859 122.820 0.105 0.000 2.024 61 A HA -0.070 4.245 4.320 -0.008 0.000 0.220 61 A C 2.360 179.932 177.584 -0.020 0.000 1.164 61 A CA 1.799 53.861 52.037 0.042 0.000 0.643 61 A CB -1.513 17.518 19.000 0.052 0.000 0.806 61 A HN 1.324 nan 8.150 nan 0.000 0.451 62 S N -0.514 115.172 115.700 -0.024 0.000 2.474 62 S HA -0.029 4.436 4.470 -0.008 0.000 0.235 62 S C 1.266 175.731 174.600 -0.225 0.000 0.997 62 S CA 1.355 59.504 58.200 -0.084 0.000 0.949 62 S CB -0.500 62.675 63.200 -0.042 0.000 0.766 62 S HN 1.209 nan 8.310 nan 0.000 0.517 63 V N -2.990 116.752 119.914 -0.286 0.000 3.398 63 V HA 0.465 4.580 4.120 -0.008 0.000 0.298 63 V C 0.254 176.098 176.094 -0.417 0.000 1.496 63 V CA -0.606 61.343 62.300 -0.584 0.000 1.044 63 V CB -0.685 30.585 31.823 -0.922 0.000 0.880 63 V HN 0.272 nan 8.190 nan 0.000 0.443 64 K N 1.587 121.846 120.400 -0.235 0.000 2.447 64 K HA 0.458 4.773 4.320 -0.008 0.000 0.281 64 K C 1.287 177.756 176.600 -0.218 0.000 1.031 64 K CA 1.348 57.499 56.287 -0.226 0.000 1.019 64 K CB 0.242 32.697 32.500 -0.075 0.000 0.918 64 K HN 0.797 nan 8.250 nan 0.000 0.476 65 G N 3.948 112.591 108.800 -0.261 0.000 2.254 65 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.225 65 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.225 65 G C 0.932 175.747 174.900 -0.142 0.000 1.003 65 G CA 0.269 45.267 45.100 -0.170 0.000 0.622 65 G HN 0.666 nan 8.290 nan 0.000 0.507 66 R N -1.082 119.322 120.500 -0.159 0.000 2.119 66 R HA 0.388 4.724 4.340 -0.008 0.000 0.202 66 R C 0.451 176.865 176.300 0.191 0.000 1.114 66 R CA 0.313 56.404 56.100 -0.016 0.000 1.089 66 R CB 0.104 30.367 30.300 -0.062 0.000 1.000 66 R HN 0.229 nan 8.270 nan 0.000 0.487 67 F N 1.450 121.267 119.950 -0.221 0.000 2.375 67 F HA 0.364 4.886 4.527 -0.008 0.000 0.333 67 F C 0.298 175.905 175.800 -0.322 0.000 1.104 67 F CA -0.753 57.117 58.000 -0.218 0.000 1.149 67 F CB 1.369 40.280 39.000 -0.147 0.000 1.190 67 F HN -0.208 nan 8.300 nan 0.000 0.533 68 T N 4.247 118.807 114.554 0.011 0.000 2.937 68 T HA 0.562 4.907 4.350 -0.008 0.000 0.297 68 T C -0.276 174.533 174.700 0.181 0.000 0.991 68 T CA -0.425 61.702 62.100 0.046 0.000 0.990 68 T CB 1.171 70.032 68.868 -0.011 0.000 0.991 68 T HN 0.244 nan 8.240 nan 0.000 0.440 69 I N 3.251 124.058 120.570 0.395 0.000 2.385 69 I HA 0.645 4.810 4.170 -0.008 0.000 0.294 69 I C 0.509 176.765 176.117 0.232 0.000 0.988 69 I CA -0.399 61.075 61.300 0.290 0.000 1.265 69 I CB 1.535 39.712 38.000 0.295 0.000 1.388 69 I HN 0.720 nan 8.210 nan 0.000 0.480 70 S N 5.559 121.398 115.700 0.232 0.000 2.625 70 S HA 0.855 5.320 4.470 -0.008 0.000 0.271 70 S C -0.862 173.846 174.600 0.180 0.000 1.161 70 S CA -1.089 57.204 58.200 0.155 0.000 0.820 70 S CB 2.555 65.836 63.200 0.136 0.000 1.137 70 S HN 0.805 nan 8.310 nan 0.000 0.470 71 R N -0.292 120.207 120.500 -0.002 0.000 2.774 71 R HA 0.776 5.111 4.340 -0.008 0.000 0.272 71 R C -2.264 174.029 176.300 -0.011 0.000 1.000 71 R CA -0.721 55.404 56.100 0.040 0.000 0.906 71 R CB 1.409 31.757 30.300 0.080 0.000 1.227 71 R HN 0.548 nan 8.270 nan 0.000 0.468 72 D N 0.890 121.376 120.400 0.143 0.000 2.440 72 D HA 0.172 4.807 4.640 -0.008 0.000 0.252 72 D C 0.225 176.638 176.300 0.188 0.000 1.180 72 D CA -0.668 53.420 54.000 0.146 0.000 0.894 72 D CB 1.841 42.765 40.800 0.208 0.000 1.111 72 D HN 0.716 nan 8.370 nan 0.000 0.544 73 K N 1.766 122.331 120.400 0.275 0.000 2.074 73 K HA -0.190 4.125 4.320 -0.008 0.000 0.209 73 K C 1.516 178.214 176.600 0.164 0.000 1.048 73 K CA 1.880 58.367 56.287 0.333 0.000 0.926 73 K CB 0.067 32.754 32.500 0.312 0.000 0.713 73 K HN 0.375 nan 8.250 nan 0.000 0.444 74 S N -0.004 115.758 115.700 0.104 0.000 2.442 74 S HA -0.091 4.374 4.470 -0.008 0.000 0.236 74 S C 1.495 176.090 174.600 -0.008 0.000 1.007 74 S CA 0.999 59.227 58.200 0.047 0.000 0.965 74 S CB -0.024 63.204 63.200 0.048 0.000 0.773 74 S HN 0.347 nan 8.310 nan 0.000 0.504 75 K N 0.282 120.657 120.400 -0.042 0.000 2.373 75 K HA 0.302 4.617 4.320 -0.008 0.000 0.200 75 K C -0.059 176.361 176.600 -0.300 0.000 1.054 75 K CA 0.389 56.606 56.287 -0.116 0.000 1.065 75 K CB 0.475 32.941 32.500 -0.057 0.000 0.886 75 K HN 0.254 nan 8.250 nan 0.000 0.546 76 S N 1.356 116.775 115.700 -0.468 0.000 3.682 76 S HA -0.119 4.347 4.470 -0.008 0.000 0.354 76 S C -0.383 173.421 174.600 -1.328 0.000 1.034 76 S CA 0.921 58.406 58.200 -1.191 0.000 1.084 76 S CB -1.310 61.461 63.200 -0.715 0.000 0.903 76 S HN 0.333 nan 8.310 nan 0.000 0.470 77 T N 1.295 115.292 114.554 -0.929 0.000 2.841 77 T HA 0.679 5.024 4.350 -0.008 0.000 0.283 77 T C -0.462 173.909 174.700 -0.548 0.000 1.000 77 T CA -0.607 61.096 62.100 -0.661 0.000 0.977 77 T CB 1.849 70.421 68.868 -0.493 0.000 0.979 77 T HN 0.242 nan 8.240 nan 0.000 0.446 78 L N 3.200 124.171 121.223 -0.420 0.000 2.331 78 L HA 0.732 5.068 4.340 -0.008 0.000 0.275 78 L C -1.758 174.949 176.870 -0.271 0.000 1.022 78 L CA -0.518 54.236 54.840 -0.144 0.000 0.812 78 L CB 0.862 42.981 42.059 0.099 0.000 1.257 78 L HN 0.609 nan 8.230 nan 0.000 0.435 79 Y N 4.143 124.641 120.300 0.331 0.000 2.536 79 Y HA 0.685 5.232 4.550 -0.005 0.000 0.347 79 Y C -0.944 175.011 175.900 0.092 0.000 1.000 79 Y CA -0.937 57.289 58.100 0.210 0.000 1.051 79 Y CB 1.901 40.395 38.460 0.056 0.000 1.259 79 Y HN 0.464 nan 8.280 nan 0.000 0.468 80 L N 2.870 124.037 121.223 -0.093 0.000 2.427 80 L HA 0.500 4.835 4.340 -0.008 0.000 0.264 80 L C -0.959 175.668 176.870 -0.405 0.000 0.989 80 L CA -0.589 53.946 54.840 -0.508 0.000 0.865 80 L CB 1.167 42.402 42.059 -1.373 0.000 1.209 80 L HN 0.673 nan 8.230 nan 0.000 0.430 81 Q N 4.118 123.766 119.800 -0.252 0.000 2.259 81 Q HA 0.845 5.180 4.340 -0.008 0.000 0.249 81 Q C -1.720 174.083 176.000 -0.328 0.000 0.914 81 Q CA 0.083 55.741 55.803 -0.242 0.000 0.904 81 Q CB 1.223 29.881 28.738 -0.134 0.000 1.213 81 Q HN 0.723 nan 8.270 nan 0.000 0.428 82 L N 2.435 123.699 121.223 0.068 0.000 2.731 82 L HA 0.371 4.706 4.340 -0.008 0.000 0.256 82 L C -1.038 175.876 176.870 0.074 0.000 0.947 82 L CA -0.594 54.300 54.840 0.090 0.000 0.914 82 L CB 2.291 44.369 42.059 0.031 0.000 1.470 82 L HN 0.696 nan 8.230 nan 0.000 0.421 83 Q N -0.030 119.827 119.800 0.095 0.000 2.605 83 Q HA 0.614 4.950 4.340 -0.008 0.000 0.296 83 Q C 0.524 176.576 176.000 0.087 0.000 1.056 83 Q CA -0.191 55.657 55.803 0.075 0.000 0.778 83 Q CB 2.265 31.040 28.738 0.061 0.000 1.497 83 Q HN 0.735 nan 8.270 nan 0.000 0.443 84 A N 0.898 123.763 122.820 0.074 0.000 1.917 84 A HA -0.236 4.080 4.320 -0.008 0.000 0.219 84 A C 1.416 179.055 177.584 0.092 0.000 1.182 84 A CA 2.116 54.202 52.037 0.081 0.000 0.633 84 A CB -0.514 18.525 19.000 0.066 0.000 0.819 84 A HN 0.752 nan 8.150 nan 0.000 0.448 85 E N 0.138 120.389 120.200 0.085 0.000 2.516 85 E HA -0.090 4.255 4.350 -0.008 0.000 0.199 85 E C -0.112 176.560 176.600 0.120 0.000 1.069 85 E CA 0.748 57.200 56.400 0.087 0.000 0.876 85 E CB -0.355 29.384 29.700 0.064 0.000 0.843 85 E HN 0.577 nan 8.360 nan 0.000 0.530 86 D N 0.966 121.462 120.400 0.159 0.000 2.349 86 D HA 0.055 4.691 4.640 -0.008 0.000 0.214 86 D C -0.212 176.253 176.300 0.276 0.000 1.063 86 D CA 0.106 54.261 54.000 0.260 0.000 0.847 86 D CB 0.376 41.367 40.800 0.318 0.000 0.933 86 D HN -0.073 nan 8.370 nan 0.000 0.513 87 S N 0.868 116.679 115.700 0.185 0.000 2.465 87 S HA 0.528 4.993 4.470 -0.008 0.000 0.280 87 S C 0.244 174.939 174.600 0.159 0.000 1.232 87 S CA -0.317 57.985 58.200 0.169 0.000 1.066 87 S CB 1.008 64.286 63.200 0.131 0.000 0.929 87 S HN 0.337 nan 8.310 nan 0.000 0.494 88 A N 3.488 126.428 122.820 0.200 0.000 2.483 88 A HA 0.605 4.920 4.320 -0.008 0.000 0.294 88 A C -1.490 176.155 177.584 0.102 0.000 1.077 88 A CA -0.886 51.198 52.037 0.079 0.000 0.633 88 A CB 0.509 19.461 19.000 -0.081 0.000 1.318 88 A HN 0.624 nan 8.150 nan 0.000 0.455 89 I N 1.017 121.555 120.570 -0.054 0.000 2.342 89 I HA 0.360 4.525 4.170 -0.008 0.000 0.291 89 I C -1.227 174.706 176.117 -0.306 0.000 1.010 89 I CA -0.202 61.011 61.300 -0.146 0.000 1.308 89 I CB 0.716 38.538 38.000 -0.297 0.000 1.400 89 I HN 0.511 nan 8.210 nan 0.000 0.488 90 Y N 6.137 126.298 120.300 -0.231 0.000 2.335 90 Y HA 0.416 4.962 4.550 -0.006 0.000 0.339 90 Y C -0.561 175.342 175.900 0.004 0.000 0.987 90 Y CA -0.545 57.536 58.100 -0.033 0.000 1.140 90 Y CB 0.692 39.185 38.460 0.056 0.000 1.173 90 Y HN 0.329 nan 8.280 nan 0.000 0.486 91 Y N 1.896 122.428 120.300 0.386 0.000 2.360 91 Y HA 0.486 5.032 4.550 -0.007 0.000 0.337 91 Y C 0.224 176.126 175.900 0.003 0.000 1.039 91 Y CA -1.494 56.760 58.100 0.257 0.000 1.109 91 Y CB 1.073 39.746 38.460 0.355 0.000 1.201 91 Y HN 0.661 nan 8.280 nan 0.000 0.458 92 c N 0.852 119.342 118.600 -0.183 0.000 2.319 92 c HA 0.843 5.408 4.570 -0.008 0.000 0.335 92 c C 0.257 174.098 174.090 -0.415 0.000 1.274 92 c CA -0.453 55.395 56.329 -0.801 0.000 1.806 92 c CB 0.307 42.115 42.510 -1.169 0.000 2.329 92 c HN 0.925 nan 8.230 nan 0.000 0.524 93 T N 2.265 116.515 114.554 -0.508 0.000 2.926 93 T HA 0.592 4.937 4.350 -0.008 0.000 0.289 93 T C -0.840 173.704 174.700 -0.259 0.000 1.054 93 T CA -0.492 61.298 62.100 -0.516 0.000 1.015 93 T CB 1.322 69.496 68.868 -1.157 0.000 1.167 93 T HN 0.900 nan 8.240 nan 0.000 0.526 94 R N 2.391 122.792 120.500 -0.164 0.000 2.445 94 R HA 0.335 4.670 4.340 -0.008 0.000 0.308 94 R C -1.270 175.047 176.300 0.030 0.000 0.961 94 R CA -0.524 55.536 56.100 -0.067 0.000 0.862 94 R CB 1.466 31.634 30.300 -0.219 0.000 1.144 94 R HN 0.745 nan 8.270 nan 0.000 0.447 95 D N 2.317 122.776 120.400 0.098 0.000 2.264 95 D HA 0.084 4.719 4.640 -0.008 0.000 0.250 95 D C 0.987 177.328 176.300 0.068 0.000 1.113 95 D CA -0.228 53.795 54.000 0.039 0.000 0.871 95 D CB 1.398 42.201 40.800 0.005 0.000 1.167 95 D HN 0.385 nan 8.370 nan 0.000 0.447 96 R N 2.677 123.169 120.500 -0.014 0.000 2.092 96 R HA 0.047 4.382 4.340 -0.008 0.000 0.231 96 R C 0.911 177.254 176.300 0.072 0.000 1.119 96 R CA 1.609 57.746 56.100 0.062 0.000 0.970 96 R CB -0.235 30.048 30.300 -0.028 0.000 0.864 96 R HN 0.485 nan 8.270 nan 0.000 0.440 97 G N -1.388 107.365 108.800 -0.079 0.000 3.310 97 G HA2 0.341 4.296 3.960 -0.008 0.000 0.174 97 G HA3 0.341 4.296 3.960 -0.008 0.000 0.174 97 G C -1.426 173.252 174.900 -0.370 0.000 1.097 97 G CA -0.489 44.512 45.100 -0.166 0.000 0.795 97 G HN 0.122 nan 8.290 nan 0.000 0.670 98 L N 1.249 122.193 121.223 -0.465 0.000 2.294 98 L HA 0.630 4.965 4.340 -0.008 0.000 0.283 98 L C -0.127 176.409 176.870 -0.557 0.000 1.015 98 L CA -0.645 53.728 54.840 -0.779 0.000 0.831 98 L CB 0.688 42.384 42.059 -0.605 0.000 1.217 98 L HN 0.611 nan 8.230 nan 0.000 0.420 99 R N 4.282 124.414 120.500 -0.615 0.000 2.555 99 R HA -0.198 4.137 4.340 -0.008 0.000 0.307 99 R C -1.735 174.353 176.300 -0.354 0.000 1.019 99 R CA 0.662 56.518 56.100 -0.407 0.000 0.859 99 R CB -1.330 28.805 30.300 -0.275 0.000 2.370 99 R HN 0.388 nan 8.270 nan 0.000 0.504 100 F N 1.658 121.558 119.950 -0.083 0.000 2.771 100 F HA 0.166 4.689 4.527 -0.008 0.000 0.365 100 F C 1.010 176.752 175.800 -0.096 0.000 1.169 100 F CA -1.493 56.396 58.000 -0.184 0.000 1.093 100 F CB 1.109 39.859 39.000 -0.417 0.000 1.363 100 F HN 0.242 nan 8.300 nan 0.000 0.496 101 D N 0.395 120.765 120.400 -0.049 0.000 2.277 101 D HA -0.078 4.557 4.640 -0.008 0.000 0.208 101 D C -0.193 175.825 176.300 -0.470 0.000 0.962 101 D CA 1.063 54.930 54.000 -0.222 0.000 0.865 101 D CB -0.021 40.622 40.800 -0.261 0.000 0.939 101 D HN 0.313 nan 8.370 nan 0.000 0.510 102 Y N -1.483 118.818 120.300 0.001 0.000 2.492 102 Y HA 0.461 5.007 4.550 -0.008 0.000 0.346 102 Y C -0.964 174.949 175.900 0.022 0.000 0.997 102 Y CA -1.184 56.941 58.100 0.041 0.000 1.025 102 Y CB 1.572 39.947 38.460 -0.140 0.000 1.263 102 Y HN -0.226 nan 8.280 nan 0.000 0.454 103 W N 0.634 121.988 121.300 0.090 0.000 2.950 103 W HA 0.727 5.382 4.660 -0.008 0.000 0.340 103 W C 0.192 176.749 176.519 0.064 0.000 1.139 103 W CA -1.293 56.067 57.345 0.025 0.000 1.188 103 W CB 1.500 30.914 29.460 -0.078 0.000 1.426 103 W HN 0.692 nan 8.180 nan 0.000 0.531 104 G N 0.487 109.490 108.800 0.337 0.000 2.535 104 G HA2 0.264 4.219 3.960 -0.008 0.000 0.303 104 G HA3 0.264 4.219 3.960 -0.008 0.000 0.303 104 G C 0.170 175.284 174.900 0.356 0.000 1.237 104 G CA -0.348 44.908 45.100 0.259 0.000 0.986 104 G HN 0.396 nan 8.290 nan 0.000 0.494 105 Q N -0.523 119.434 119.800 0.262 0.000 2.432 105 Q HA 0.206 4.541 4.340 -0.008 0.000 0.205 105 Q C 1.242 177.426 176.000 0.306 0.000 0.945 105 Q CA 0.842 56.807 55.803 0.270 0.000 0.924 105 Q CB 0.212 29.041 28.738 0.151 0.000 1.016 105 Q HN 1.160 nan 8.270 nan 0.000 0.503 106 G N 0.301 109.242 108.800 0.235 0.000 2.663 106 G HA2 -0.165 3.791 3.960 -0.008 0.000 0.686 106 G HA3 -0.165 3.791 3.960 -0.008 0.000 0.686 106 G C -0.839 174.064 174.900 0.005 0.000 1.246 106 G CA -0.206 44.884 45.100 -0.017 0.000 0.795 106 G HN 0.078 nan 8.290 nan 0.000 0.627 107 T N 0.406 114.961 114.554 0.003 0.000 2.937 107 T HA 0.536 4.881 4.350 -0.008 0.000 0.297 107 T C -0.293 174.416 174.700 0.014 0.000 0.991 107 T CA -0.405 61.706 62.100 0.017 0.000 0.990 107 T CB 1.063 69.957 68.868 0.044 0.000 0.991 107 T HN 1.405 nan 8.240 nan 0.000 0.440 108 L N 6.703 127.917 121.223 -0.015 0.000 2.360 108 L HA 0.609 4.944 4.340 -0.008 0.000 0.276 108 L C -0.708 176.153 176.870 -0.016 0.000 1.121 108 L CA 0.258 55.096 54.840 -0.003 0.000 0.845 108 L CB 0.679 42.717 42.059 -0.034 0.000 1.143 108 L HN 0.451 nan 8.230 nan 0.000 0.452 109 V N 4.348 124.284 119.914 0.037 0.000 2.459 109 V HA 0.540 4.655 4.120 -0.008 0.000 0.295 109 V C -0.070 176.040 176.094 0.027 0.000 1.029 109 V CA -0.493 61.791 62.300 -0.027 0.000 0.874 109 V CB 1.873 33.616 31.823 -0.133 0.000 0.985 109 V HN 0.844 nan 8.190 nan 0.000 0.438 110 T N 4.017 118.567 114.554 -0.006 0.000 2.864 110 T HA 0.395 4.740 4.350 -0.008 0.000 0.299 110 T C -0.454 174.279 174.700 0.055 0.000 1.011 110 T CA -0.335 61.782 62.100 0.029 0.000 0.975 110 T CB 1.352 70.198 68.868 -0.036 0.000 0.962 110 T HN 0.304 nan 8.240 nan 0.000 0.448 111 V N 3.570 123.536 119.914 0.088 0.000 2.320 111 V HA 0.674 4.790 4.120 -0.008 0.000 0.265 111 V C 0.233 176.401 176.094 0.123 0.000 1.048 111 V CA -0.221 62.131 62.300 0.086 0.000 0.865 111 V CB 0.666 32.536 31.823 0.078 0.000 1.043 111 V HN 0.893 nan 8.190 nan 0.000 0.474 112 S N 2.779 118.564 115.700 0.143 0.000 2.550 112 S HA 0.422 4.888 4.470 -0.008 0.000 0.270 112 S C 0.808 175.483 174.600 0.125 0.000 1.145 112 S CA 0.115 58.415 58.200 0.167 0.000 0.852 112 S CB 2.254 65.653 63.200 0.332 0.000 1.119 112 S HN 0.775 nan 8.310 nan 0.000 0.465 113 S N 1.895 117.638 115.700 0.071 0.000 2.548 113 S HA 0.430 4.895 4.470 -0.008 0.000 0.215 113 S C 0.950 175.564 174.600 0.024 0.000 0.976 113 S CA 0.221 58.445 58.200 0.040 0.000 0.908 113 S CB -0.296 62.912 63.200 0.014 0.000 0.781 113 S HN 1.074 nan 8.310 nan 0.000 0.519 114 A N 1.708 124.527 122.820 -0.001 0.000 2.386 114 A HA 0.616 4.931 4.320 -0.008 0.000 0.246 114 A C 0.478 178.097 177.584 0.059 0.000 1.089 114 A CA -0.303 51.674 52.037 -0.100 0.000 0.790 114 A CB 0.148 18.855 19.000 -0.488 0.000 1.042 114 A HN 0.365 nan 8.150 nan 0.000 0.497 115 S N -0.770 114.954 115.700 0.041 0.000 2.690 115 S HA 0.514 4.979 4.470 -0.008 0.000 0.291 115 S C 0.063 174.822 174.600 0.265 0.000 1.138 115 S CA -0.483 57.798 58.200 0.136 0.000 1.013 115 S CB 1.338 64.580 63.200 0.070 0.000 1.053 115 S HN 0.739 nan 8.310 nan 0.000 0.539 116 T N 2.790 117.488 114.554 0.240 0.000 2.834 116 T HA 0.253 4.599 4.350 -0.008 0.000 0.298 116 T C -0.074 174.762 174.700 0.228 0.000 0.966 116 T CA 0.120 62.382 62.100 0.270 0.000 1.141 116 T CB 0.001 68.974 68.868 0.175 0.000 0.905 116 T HN 0.412 nan 8.240 nan 0.000 0.535 117 K N 2.253 122.821 120.400 0.280 0.000 2.541 117 K HA 0.538 4.853 4.320 -0.008 0.000 0.250 117 K C 0.273 176.973 176.600 0.167 0.000 0.950 117 K CA -0.695 55.706 56.287 0.190 0.000 0.805 117 K CB 1.332 33.922 32.500 0.150 0.000 1.166 117 K HN 0.738 nan 8.250 nan 0.000 0.430 118 G N 4.097 112.965 108.800 0.114 0.000 2.527 118 G HA2 0.267 4.222 3.960 -0.008 0.000 0.248 118 G HA3 0.267 4.222 3.960 -0.008 0.000 0.248 118 G C -2.354 172.525 174.900 -0.035 0.000 1.231 118 G CA -0.871 44.251 45.100 0.037 0.000 0.838 118 G HN 0.466 nan 8.290 nan 0.000 0.570 119 P HA 0.319 nan 4.420 nan 0.000 0.280 119 P C -0.597 176.628 177.300 -0.125 0.000 1.272 119 P CA -0.493 62.566 63.100 -0.069 0.000 0.819 119 P CB 1.698 33.324 31.700 -0.124 0.000 1.122 120 S N -0.181 115.406 115.700 -0.188 0.000 2.454 120 S HA 0.400 4.866 4.470 -0.008 0.000 0.306 120 S C -0.320 173.909 174.600 -0.619 0.000 1.100 120 S CA -0.590 57.354 58.200 -0.427 0.000 1.087 120 S CB 0.824 63.717 63.200 -0.512 0.000 1.019 120 S HN 0.179 nan 8.310 nan 0.000 0.480 121 V N 4.887 124.443 119.914 -0.597 0.000 2.328 121 V HA 0.492 4.607 4.120 -0.008 0.000 0.278 121 V C -1.110 174.719 176.094 -0.441 0.000 1.021 121 V CA -0.523 61.520 62.300 -0.428 0.000 0.838 121 V CB 0.058 31.747 31.823 -0.223 0.000 0.999 121 V HN 0.689 nan 8.190 nan 0.000 0.447 122 F N 6.468 126.440 119.950 0.036 0.000 2.480 122 F HA 0.630 5.153 4.527 -0.008 0.000 0.329 122 F C -1.973 173.863 175.800 0.061 0.000 1.091 122 F CA -3.104 54.922 58.000 0.043 0.000 0.972 122 F CB 1.731 40.757 39.000 0.044 0.000 1.150 122 F HN 0.278 nan 8.300 nan 0.000 0.467 123 P HA 0.257 nan 4.420 nan 0.000 0.278 123 P C -1.001 176.411 177.300 0.187 0.000 1.238 123 P CA -0.175 63.046 63.100 0.201 0.000 0.794 123 P CB 1.488 33.290 31.700 0.169 0.000 0.955 124 L N 2.412 123.747 121.223 0.186 0.000 2.295 124 L HA 0.647 4.982 4.340 -0.008 0.000 0.281 124 L C 0.219 177.154 176.870 0.110 0.000 1.018 124 L CA -0.465 54.460 54.840 0.143 0.000 0.841 124 L CB 1.194 43.346 42.059 0.156 0.000 1.218 124 L HN 0.445 nan 8.230 nan 0.000 0.424 125 A N 5.035 127.903 122.820 0.080 0.000 2.475 125 A HA 0.940 5.255 4.320 -0.008 0.000 0.301 125 A C -2.531 175.076 177.584 0.038 0.000 1.059 125 A CA -1.066 51.005 52.037 0.057 0.000 0.710 125 A CB 1.387 20.429 19.000 0.069 0.000 1.288 125 A HN 0.473 nan 8.150 nan 0.000 0.408 126 P HA 0.283 nan 4.420 nan 0.000 0.274 126 P C 0.658 177.969 177.300 0.018 0.000 1.246 126 P CA -0.441 62.669 63.100 0.016 0.000 0.795 126 P CB 0.778 32.482 31.700 0.007 0.000 1.006 127 C N 0.058 119.366 119.300 0.013 0.000 2.429 127 C HA -0.013 4.442 4.460 -0.008 0.000 0.277 127 C C 1.586 176.585 174.990 0.014 0.000 1.262 127 C CA 1.375 60.401 59.018 0.013 0.000 1.733 127 C CB -1.175 26.570 27.740 0.008 0.000 2.010 127 C HN 0.832 nan 8.230 nan 0.000 0.483 128 S N -1.354 114.353 115.700 0.012 0.000 2.546 128 S HA 0.439 4.905 4.470 -0.008 0.000 0.274 128 S C 0.162 174.769 174.600 0.012 0.000 1.121 128 S CA -0.707 57.501 58.200 0.013 0.000 0.887 128 S CB 1.242 64.448 63.200 0.011 0.000 1.094 128 S HN 0.387 nan 8.310 nan 0.000 0.474 129 R N 1.638 122.147 120.500 0.015 0.000 2.083 129 R HA -0.064 4.271 4.340 -0.008 0.000 0.237 129 R C 0.273 176.578 176.300 0.008 0.000 1.137 129 R CA 1.708 57.815 56.100 0.013 0.000 0.951 129 R CB -0.842 29.469 30.300 0.019 0.000 0.851 129 R HN 1.356 nan 8.270 nan 0.000 0.434 130 S N -0.757 114.948 115.700 0.008 0.000 3.232 130 S HA -0.108 4.357 4.470 -0.008 0.000 0.706 130 S C 0.687 175.290 174.600 0.006 0.000 0.765 130 S CA 0.609 58.812 58.200 0.006 0.000 1.402 130 S CB -0.847 62.355 63.200 0.004 0.000 1.062 130 S HN 0.697 nan 8.310 nan 0.000 0.744 131 T N 2.421 116.979 114.554 0.006 0.000 3.072 131 T HA 0.021 4.366 4.350 -0.008 0.000 0.266 131 T C 1.865 176.567 174.700 0.004 0.000 1.127 131 T CA 1.369 63.473 62.100 0.006 0.000 1.107 131 T CB -0.242 68.631 68.868 0.007 0.000 0.910 131 T HN 0.600 nan 8.240 nan 0.000 0.513 132 S N 1.616 117.318 115.700 0.003 0.000 2.338 132 S HA -0.012 4.453 4.470 -0.008 0.000 0.218 132 S C 0.814 175.415 174.600 0.001 0.000 1.032 132 S CA 0.772 58.974 58.200 0.002 0.000 0.999 132 S CB -0.242 62.959 63.200 0.002 0.000 0.905 132 S HN 0.702 nan 8.310 nan 0.000 0.439 133 E N 1.601 121.801 120.200 0.000 0.000 2.316 133 E HA 0.166 4.511 4.350 -0.008 0.000 0.275 133 E C 0.698 177.297 176.600 -0.002 0.000 1.029 133 E CA -0.028 56.371 56.400 -0.002 0.000 0.871 133 E CB 0.838 30.536 29.700 -0.003 0.000 1.022 133 E HN 0.405 nan 8.360 nan 0.000 0.418 134 S N 1.467 117.165 115.700 -0.003 0.000 2.496 134 S HA -0.019 4.447 4.470 -0.008 0.000 0.224 134 S C 0.772 175.367 174.600 -0.009 0.000 0.996 134 S CA 0.036 58.234 58.200 -0.004 0.000 0.927 134 S CB 0.271 63.469 63.200 -0.003 0.000 0.774 134 S HN 0.343 nan 8.310 nan 0.000 0.524 135 T N 2.042 116.587 114.554 -0.014 0.000 2.841 135 T HA 0.784 5.129 4.350 -0.008 0.000 0.283 135 T C -0.546 174.135 174.700 -0.032 0.000 1.000 135 T CA -0.415 61.669 62.100 -0.026 0.000 0.977 135 T CB 1.709 70.561 68.868 -0.027 0.000 0.979 135 T HN 0.425 nan 8.240 nan 0.000 0.446 136 A N 1.894 124.683 122.820 -0.053 0.000 2.413 136 A HA 0.946 5.261 4.320 -0.008 0.000 0.307 136 A C -0.617 176.906 177.584 -0.102 0.000 1.087 136 A CA -0.927 51.074 52.037 -0.061 0.000 0.750 136 A CB 1.324 20.292 19.000 -0.053 0.000 1.296 136 A HN 1.050 nan 8.150 nan 0.000 0.423 137 A N 1.279 124.048 122.820 -0.086 0.000 2.330 137 A HA 0.795 5.110 4.320 -0.008 0.000 0.327 137 A C -0.593 176.921 177.584 -0.117 0.000 1.155 137 A CA -0.383 51.587 52.037 -0.111 0.000 0.803 137 A CB 0.563 19.534 19.000 -0.048 0.000 1.208 137 A HN 0.831 nan 8.150 nan 0.000 0.477 138 L N 0.984 122.090 121.223 -0.196 0.000 2.235 138 L HA 0.959 5.294 4.340 -0.008 0.000 0.260 138 L C 0.615 177.439 176.870 -0.076 0.000 1.025 138 L CA -0.674 54.081 54.840 -0.141 0.000 0.836 138 L CB 2.438 44.347 42.059 -0.250 0.000 1.395 138 L HN 0.992 nan 8.230 nan 0.000 0.443 139 G N -0.990 107.905 108.800 0.159 0.000 2.342 139 G HA2 0.459 4.414 3.960 -0.008 0.000 0.297 139 G HA3 0.459 4.414 3.960 -0.008 0.000 0.297 139 G C -2.360 172.847 174.900 0.512 0.000 1.313 139 G CA -0.394 44.951 45.100 0.408 0.000 0.830 139 G HN 0.605 nan 8.290 nan 0.000 0.506 140 c N -0.620 118.242 118.600 0.436 0.000 2.686 140 c HA 0.702 5.267 4.570 -0.008 0.000 0.318 140 c C -0.698 173.510 174.090 0.197 0.000 1.160 140 c CA -0.570 55.897 56.329 0.230 0.000 1.396 140 c CB 0.965 43.497 42.510 0.036 0.000 1.924 140 c HN 0.871 nan 8.230 nan 0.000 0.471 141 L N 4.367 125.694 121.223 0.173 0.000 2.277 141 L HA 0.640 4.975 4.340 -0.008 0.000 0.284 141 L C -0.568 176.364 176.870 0.103 0.000 1.028 141 L CA 0.141 55.087 54.840 0.177 0.000 0.835 141 L CB 1.035 43.236 42.059 0.237 0.000 1.215 141 L HN 0.518 nan 8.230 nan 0.000 0.425 142 V N 5.609 125.584 119.914 0.101 0.000 2.322 142 V HA 0.343 4.458 4.120 -0.008 0.000 0.258 142 V C 0.336 176.543 176.094 0.188 0.000 1.074 142 V CA -0.448 61.889 62.300 0.062 0.000 0.909 142 V CB 0.215 32.054 31.823 0.028 0.000 1.090 142 V HN 0.724 nan 8.190 nan 0.000 0.486 143 K N 2.836 123.303 120.400 0.111 0.000 2.156 143 K HA 0.432 4.747 4.320 -0.008 0.000 0.250 143 K C -0.576 176.102 176.600 0.131 0.000 0.955 143 K CA -0.595 55.783 56.287 0.152 0.000 0.855 143 K CB 1.010 33.624 32.500 0.190 0.000 1.101 143 K HN 0.599 nan 8.250 nan 0.000 0.434 144 D N 1.855 122.307 120.400 0.087 0.000 2.828 144 D HA -0.218 4.418 4.640 -0.008 0.000 0.241 144 D C -1.340 175.017 176.300 0.096 0.000 1.142 144 D CA 1.248 55.277 54.000 0.048 0.000 0.755 144 D CB -1.448 39.388 40.800 0.059 0.000 1.014 144 D HN 0.491 nan 8.370 nan 0.000 0.420 145 Y N -1.551 118.778 120.300 0.048 0.000 2.570 145 Y HA 0.818 5.363 4.550 -0.009 0.000 0.345 145 Y C -1.137 174.924 175.900 0.269 0.000 1.014 145 Y CA -1.820 56.274 58.100 -0.010 0.000 1.063 145 Y CB 1.640 39.886 38.460 -0.358 0.000 1.272 145 Y HN -0.033 nan 8.280 nan 0.000 0.477 146 F N 3.666 123.795 119.950 0.298 0.000 2.639 146 F HA 0.626 5.148 4.527 -0.009 0.000 0.320 146 F C -3.020 173.027 175.800 0.411 0.000 1.128 146 F CA -1.873 56.337 58.000 0.350 0.000 1.037 146 F CB 2.384 41.486 39.000 0.169 0.000 1.288 146 F HN 0.470 nan 8.300 nan 0.000 0.463 147 P HA 0.286 nan 4.420 nan 0.000 0.336 147 P C -0.952 176.348 177.300 0.001 0.000 1.288 147 P CA -0.270 62.382 63.100 -0.746 0.000 0.766 147 P CB 1.339 32.495 31.700 -0.907 0.000 1.461 148 E N 0.124 120.224 120.200 -0.167 0.000 2.392 148 E HA 0.265 4.610 4.350 -0.008 0.000 0.256 148 E C -1.806 174.742 176.600 -0.086 0.000 1.145 148 E CA -0.948 55.404 56.400 -0.082 0.000 0.929 148 E CB -0.112 29.426 29.700 -0.270 0.000 0.998 148 E HN 0.427 nan 8.360 nan 0.000 0.442 149 P HA 0.379 nan 4.420 nan 0.000 0.295 149 P C -1.191 176.072 177.300 -0.062 0.000 1.303 149 P CA -0.655 62.416 63.100 -0.050 0.000 0.907 149 P CB 1.743 33.404 31.700 -0.066 0.000 1.322 150 V N -0.839 119.002 119.914 -0.121 0.000 2.735 150 V HA 0.538 4.653 4.120 -0.008 0.000 0.310 150 V C -0.811 175.213 176.094 -0.116 0.000 1.061 150 V CA -0.340 61.847 62.300 -0.189 0.000 0.913 150 V CB 2.111 33.631 31.823 -0.505 0.000 1.005 150 V HN 0.603 nan 8.190 nan 0.000 0.428 151 T N 5.151 119.642 114.554 -0.105 0.000 2.823 151 T HA 0.698 5.043 4.350 -0.008 0.000 0.279 151 T C -0.913 173.731 174.700 -0.093 0.000 0.998 151 T CA -0.329 61.725 62.100 -0.077 0.000 0.994 151 T CB 1.448 70.276 68.868 -0.067 0.000 0.960 151 T HN 0.549 nan 8.240 nan 0.000 0.448 152 V N 3.395 123.264 119.914 -0.074 0.000 2.525 152 V HA 0.700 4.815 4.120 -0.008 0.000 0.299 152 V C -0.235 175.799 176.094 -0.100 0.000 1.034 152 V CA -0.848 61.381 62.300 -0.119 0.000 0.863 152 V CB 1.802 33.574 31.823 -0.086 0.000 0.999 152 V HN 1.063 nan 8.190 nan 0.000 0.423 153 S N 2.633 118.222 115.700 -0.184 0.000 2.632 153 S HA 0.839 5.305 4.470 -0.008 0.000 0.289 153 S C -1.704 172.743 174.600 -0.255 0.000 1.115 153 S CA -0.836 57.310 58.200 -0.090 0.000 0.889 153 S CB 1.937 65.119 63.200 -0.030 0.000 1.116 153 S HN 0.507 nan 8.310 nan 0.000 0.486 154 W N 0.772 122.083 121.300 0.019 0.000 2.587 154 W HA 0.558 5.213 4.660 -0.007 0.000 0.324 154 W C 0.121 176.667 176.519 0.045 0.000 1.040 154 W CA -0.255 57.115 57.345 0.042 0.000 1.222 154 W CB 0.550 30.043 29.460 0.054 0.000 1.381 154 W HN 0.981 nan 8.180 nan 0.000 0.483 155 N N 2.605 121.447 118.700 0.237 0.000 2.705 155 N HA -0.255 4.480 4.740 -0.008 0.000 0.255 155 N C 0.016 175.576 175.510 0.083 0.000 1.008 155 N CA 0.862 54.001 53.050 0.147 0.000 0.742 155 N CB -0.782 37.808 38.487 0.172 0.000 0.906 155 N HN 0.522 nan 8.380 nan 0.000 0.541 156 S N -1.885 113.840 115.700 0.041 0.000 3.581 156 S HA -0.196 4.269 4.470 -0.008 0.000 0.354 156 S C 1.461 176.080 174.600 0.032 0.000 1.059 156 S CA 1.535 59.746 58.200 0.017 0.000 1.060 156 S CB -1.598 61.606 63.200 0.008 0.000 0.908 156 S HN 1.252 nan 8.310 nan 0.000 0.475 157 G N -0.414 108.421 108.800 0.058 0.000 2.225 157 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.254 157 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.254 157 G C 0.973 175.913 174.900 0.067 0.000 0.988 157 G CA 0.953 46.088 45.100 0.060 0.000 0.625 157 G HN 1.690 nan 8.290 nan 0.000 0.527 158 A N -0.748 122.115 122.820 0.071 0.000 1.930 158 A HA 0.465 4.780 4.320 -0.008 0.000 0.217 158 A C 1.305 178.936 177.584 0.078 0.000 1.175 158 A CA 1.788 53.863 52.037 0.062 0.000 0.627 158 A CB -0.036 18.996 19.000 0.053 0.000 0.815 158 A HN 1.305 nan 8.150 nan 0.000 0.443 159 L N 0.915 122.214 121.223 0.126 0.000 2.265 159 L HA 0.470 4.805 4.340 -0.008 0.000 0.289 159 L C 0.879 177.816 176.870 0.111 0.000 1.033 159 L CA 1.034 55.949 54.840 0.125 0.000 0.814 159 L CB 1.310 43.488 42.059 0.198 0.000 1.203 159 L HN 0.333 nan 8.230 nan 0.000 0.423 160 T N -1.021 113.557 114.554 0.041 0.000 3.010 160 T HA 0.161 4.506 4.350 -0.008 0.000 0.253 160 T C 0.766 175.435 174.700 -0.052 0.000 0.939 160 T CA 0.292 62.401 62.100 0.016 0.000 0.910 160 T CB -0.154 68.725 68.868 0.019 0.000 1.226 160 T HN 0.454 nan 8.240 nan 0.000 0.508 161 S N 0.916 116.581 115.700 -0.058 0.000 2.531 161 S HA 0.458 4.923 4.470 -0.008 0.000 0.279 161 S C 1.606 176.111 174.600 -0.158 0.000 1.305 161 S CA 0.795 58.940 58.200 -0.093 0.000 1.058 161 S CB -0.312 62.852 63.200 -0.060 0.000 0.899 161 S HN 1.409 nan 8.310 nan 0.000 0.493 162 G N 2.992 111.661 108.800 -0.218 0.000 2.179 162 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.260 162 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.260 162 G C 0.111 174.751 174.900 -0.434 0.000 0.977 162 G CA 0.127 45.047 45.100 -0.300 0.000 0.641 162 G HN 0.956 nan 8.290 nan 0.000 0.533 163 V N 0.603 120.285 119.914 -0.387 0.000 2.614 163 V HA 0.510 4.626 4.120 -0.008 0.000 0.291 163 V C 0.350 176.201 176.094 -0.405 0.000 1.049 163 V CA 0.001 62.101 62.300 -0.334 0.000 1.038 163 V CB 1.192 32.940 31.823 -0.125 0.000 0.980 163 V HN 0.417 nan 8.190 nan 0.000 0.481 164 H N 1.424 120.410 119.070 -0.140 0.000 3.036 164 H HA 0.331 4.882 4.556 -0.008 0.000 0.295 164 H C -0.412 174.718 175.328 -0.330 0.000 1.124 164 H CA -0.469 55.403 56.048 -0.293 0.000 1.507 164 H CB 1.168 30.674 29.762 -0.428 0.000 1.591 164 H HN 0.644 nan 8.280 nan 0.000 0.510 165 T N 4.153 118.659 114.554 -0.081 0.000 2.728 165 T HA 0.192 4.538 4.350 -0.008 0.000 0.296 165 T C 0.045 174.681 174.700 -0.106 0.000 0.940 165 T CA -0.389 61.717 62.100 0.011 0.000 1.013 165 T CB 0.074 68.991 68.868 0.081 0.000 0.912 165 T HN 0.199 nan 8.240 nan 0.000 0.484 166 F N 4.590 124.616 119.950 0.127 0.000 2.382 166 F HA 0.365 4.887 4.527 -0.008 0.000 0.331 166 F C -1.315 174.540 175.800 0.092 0.000 1.121 166 F CA -2.260 55.797 58.000 0.095 0.000 1.183 166 F CB 0.202 39.254 39.000 0.086 0.000 1.207 166 F HN 0.347 nan 8.300 nan 0.000 0.555 167 P HA 0.175 nan 4.420 nan 0.000 0.271 167 P C -0.937 176.486 177.300 0.205 0.000 1.216 167 P CA -0.338 62.873 63.100 0.186 0.000 0.776 167 P CB 0.700 32.489 31.700 0.148 0.000 0.881 168 A N 3.008 125.936 122.820 0.180 0.000 2.445 168 A HA 0.391 4.706 4.320 -0.008 0.000 0.242 168 A C 0.450 178.176 177.584 0.237 0.000 1.075 168 A CA -0.292 51.875 52.037 0.217 0.000 0.777 168 A CB -0.116 18.994 19.000 0.184 0.000 1.013 168 A HN 0.474 nan 8.150 nan 0.000 0.493 169 V N 0.761 120.810 119.914 0.226 0.000 2.581 169 V HA 0.666 4.782 4.120 -0.008 0.000 0.303 169 V C -0.294 175.884 176.094 0.139 0.000 1.041 169 V CA -1.067 61.333 62.300 0.166 0.000 0.907 169 V CB 1.281 33.153 31.823 0.081 0.000 0.994 169 V HN 0.831 nan 8.190 nan 0.000 0.442 170 L N 4.427 125.673 121.223 0.038 0.000 2.278 170 L HA 0.448 4.784 4.340 -0.008 0.000 0.287 170 L C 0.455 177.229 176.870 -0.160 0.000 1.072 170 L CA 0.464 55.161 54.840 -0.238 0.000 0.819 170 L CB 0.586 42.482 42.059 -0.272 0.000 1.176 170 L HN 0.888 nan 8.230 nan 0.000 0.435 171 Q N 1.968 121.660 119.800 -0.180 0.000 2.443 171 Q HA 0.153 4.488 4.340 -0.008 0.000 0.232 171 Q C 0.843 176.770 176.000 -0.121 0.000 1.026 171 Q CA 0.298 56.033 55.803 -0.114 0.000 0.924 171 Q CB 0.519 29.201 28.738 -0.095 0.000 1.256 171 Q HN 0.796 nan 8.270 nan 0.000 0.519 172 S N -0.156 115.495 115.700 -0.082 0.000 3.269 172 S HA 0.016 4.481 4.470 -0.008 0.000 0.252 172 S C 0.760 175.305 174.600 -0.091 0.000 1.087 172 S CA 0.178 58.333 58.200 -0.075 0.000 1.242 172 S CB -0.720 62.449 63.200 -0.052 0.000 1.044 172 S HN 0.802 nan 8.310 nan 0.000 0.482 173 G N -0.031 108.642 108.800 -0.211 0.000 4.162 173 G HA2 0.362 4.317 3.960 -0.008 0.000 0.252 173 G HA3 0.362 4.317 3.960 -0.008 0.000 0.252 173 G C -0.146 174.527 174.900 -0.378 0.000 1.064 173 G CA -0.444 44.472 45.100 -0.306 0.000 0.850 173 G HN 0.493 nan 8.290 nan 0.000 0.454 174 L N 0.977 122.028 121.223 -0.286 0.000 2.325 174 L HA 0.583 4.918 4.340 -0.008 0.000 0.278 174 L C -0.324 176.346 176.870 -0.333 0.000 1.023 174 L CA -1.346 53.362 54.840 -0.220 0.000 0.811 174 L CB 1.422 43.416 42.059 -0.109 0.000 1.249 174 L HN 0.020 nan 8.230 nan 0.000 0.431 175 Y N 0.593 120.699 120.300 -0.324 0.000 2.326 175 Y HA 0.458 5.003 4.550 -0.009 0.000 0.324 175 Y C 0.606 176.191 175.900 -0.524 0.000 1.291 175 Y CA 0.014 57.805 58.100 -0.515 0.000 1.348 175 Y CB 1.614 39.533 38.460 -0.901 0.000 1.294 175 Y HN 0.470 nan 8.280 nan 0.000 0.525 176 S N 1.608 117.279 115.700 -0.049 0.000 2.562 176 S HA 0.709 5.174 4.470 -0.008 0.000 0.274 176 S C -2.068 172.653 174.600 0.202 0.000 1.160 176 S CA -0.708 57.553 58.200 0.101 0.000 0.933 176 S CB 0.314 63.557 63.200 0.072 0.000 1.100 176 S HN 0.593 nan 8.310 nan 0.000 0.468 177 L N 1.310 122.700 121.223 0.278 0.000 2.469 177 L HA 0.935 5.270 4.340 -0.008 0.000 0.256 177 L C -0.722 176.289 176.870 0.234 0.000 1.006 177 L CA -0.512 54.482 54.840 0.255 0.000 0.832 177 L CB 1.584 43.820 42.059 0.295 0.000 1.421 177 L HN 0.392 nan 8.230 nan 0.000 0.410 178 S N 0.491 116.348 115.700 0.262 0.000 2.482 178 S HA 0.752 5.217 4.470 -0.008 0.000 0.303 178 S C -0.716 174.146 174.600 0.436 0.000 1.091 178 S CA -0.561 57.814 58.200 0.291 0.000 1.057 178 S CB 1.537 64.861 63.200 0.206 0.000 1.031 178 S HN 0.810 nan 8.310 nan 0.000 0.485 179 S N 2.624 118.557 115.700 0.388 0.000 2.530 179 S HA 0.682 5.147 4.470 -0.008 0.000 0.322 179 S C -0.360 174.553 174.600 0.522 0.000 1.085 179 S CA -0.630 57.834 58.200 0.441 0.000 1.096 179 S CB 0.124 63.569 63.200 0.407 0.000 0.988 179 S HN 0.661 nan 8.310 nan 0.000 0.466 180 V N 2.813 122.945 119.914 0.364 0.000 3.103 180 V HA 1.002 5.117 4.120 -0.008 0.000 0.318 180 V C -0.534 175.454 176.094 -0.178 0.000 1.114 180 V CA -0.689 61.702 62.300 0.151 0.000 1.020 180 V CB 1.620 33.581 31.823 0.231 0.000 1.085 180 V HN 0.670 nan 8.190 nan 0.000 0.446 181 V N 1.703 121.373 119.914 -0.406 0.000 2.891 181 V HA 0.717 4.833 4.120 -0.008 0.000 0.304 181 V C -0.222 175.636 176.094 -0.393 0.000 1.171 181 V CA 0.501 62.475 62.300 -0.544 0.000 0.943 181 V CB 2.605 33.818 31.823 -1.017 0.000 1.037 181 V HN 1.491 nan 8.190 nan 0.000 0.427 182 T N 3.699 118.084 114.554 -0.283 0.000 2.829 182 T HA 0.837 5.182 4.350 -0.008 0.000 0.282 182 T C -0.433 174.135 174.700 -0.220 0.000 0.990 182 T CA -0.211 61.765 62.100 -0.206 0.000 1.028 182 T CB 1.360 70.162 68.868 -0.109 0.000 0.951 182 T HN 1.585 nan 8.240 nan 0.000 0.460 183 V N -0.730 119.056 119.914 -0.212 0.000 3.159 183 V HA 0.846 4.961 4.120 -0.008 0.000 0.308 183 V C -3.024 173.017 176.094 -0.088 0.000 1.190 183 V CA -3.058 59.145 62.300 -0.163 0.000 1.037 183 V CB 1.929 33.585 31.823 -0.278 0.000 1.060 183 V HN 0.785 nan 8.190 nan 0.000 0.437 184 P HA 0.242 nan 4.420 nan 0.000 0.275 184 P C 0.595 177.897 177.300 0.004 0.000 1.227 184 P CA 0.136 63.231 63.100 -0.009 0.000 0.781 184 P CB 1.512 33.218 31.700 0.010 0.000 0.906 185 S N 1.761 117.460 115.700 -0.001 0.000 2.419 185 S HA -0.133 4.332 4.470 -0.008 0.000 0.235 185 S C 1.798 176.415 174.600 0.027 0.000 1.019 185 S CA 1.773 59.978 58.200 0.009 0.000 0.982 185 S CB -0.746 62.456 63.200 0.004 0.000 0.789 185 S HN 0.715 nan 8.310 nan 0.000 0.490 186 S N 0.695 116.411 115.700 0.027 0.000 2.595 186 S HA 0.084 4.549 4.470 -0.008 0.000 0.235 186 S C 1.463 176.091 174.600 0.048 0.000 0.974 186 S CA 0.656 58.875 58.200 0.031 0.000 0.942 186 S CB -0.172 63.042 63.200 0.023 0.000 0.766 186 S HN 0.332 nan 8.310 nan 0.000 0.536 187 S N 0.768 116.513 115.700 0.075 0.000 2.497 187 S HA 0.366 4.831 4.470 -0.008 0.000 0.218 187 S C 0.509 175.204 174.600 0.158 0.000 1.023 187 S CA -0.382 57.891 58.200 0.121 0.000 0.913 187 S CB -0.158 63.163 63.200 0.203 0.000 0.800 187 S HN 0.458 nan 8.310 nan 0.000 0.505 188 L N 2.440 123.747 121.223 0.139 0.000 2.597 188 L HA 0.265 4.600 4.340 -0.008 0.000 0.271 188 L C 1.416 178.341 176.870 0.093 0.000 1.157 188 L CA 0.420 55.342 54.840 0.137 0.000 0.928 188 L CB -0.297 41.810 42.059 0.081 0.000 1.216 188 L HN 0.494 nan 8.230 nan 0.000 0.481 189 G N 2.137 110.993 108.800 0.094 0.000 2.195 189 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.224 189 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.224 189 G C 0.647 175.568 174.900 0.036 0.000 0.990 189 G CA 0.349 45.483 45.100 0.057 0.000 0.639 189 G HN 0.576 nan 8.290 nan 0.000 0.514 190 T N 0.174 114.748 114.554 0.034 0.000 3.156 190 T HA 0.289 4.634 4.350 -0.008 0.000 0.236 190 T C 1.085 175.764 174.700 -0.034 0.000 0.978 190 T CA 1.260 63.363 62.100 0.005 0.000 1.240 190 T CB 0.198 69.073 68.868 0.012 0.000 0.951 190 T HN 0.793 nan 8.240 nan 0.000 0.420 191 K N 2.378 122.730 120.400 -0.080 0.000 2.139 191 K HA 0.580 4.895 4.320 -0.008 0.000 0.243 191 K C -0.431 175.966 176.600 -0.337 0.000 0.983 191 K CA -0.773 55.389 56.287 -0.208 0.000 0.890 191 K CB 1.115 33.452 32.500 -0.273 0.000 1.090 191 K HN 0.178 nan 8.250 nan 0.000 0.445 192 T N -0.905 113.445 114.554 -0.339 0.000 2.909 192 T HA 0.333 4.678 4.350 -0.008 0.000 0.286 192 T C -0.904 173.533 174.700 -0.439 0.000 1.002 192 T CA -0.507 61.437 62.100 -0.260 0.000 1.074 192 T CB 0.175 68.986 68.868 -0.096 0.000 0.984 192 T HN 0.476 nan 8.240 nan 0.000 0.495 193 Y N 0.544 120.915 120.300 0.118 0.000 2.326 193 Y HA 0.505 5.050 4.550 -0.008 0.000 0.329 193 Y C 0.291 176.341 175.900 0.248 0.000 0.973 193 Y CA -0.815 57.409 58.100 0.207 0.000 1.162 193 Y CB 2.197 40.777 38.460 0.201 0.000 1.147 193 Y HN 0.802 nan 8.280 nan 0.000 0.456 194 T N 2.628 117.398 114.554 0.360 0.000 2.861 194 T HA 0.451 4.796 4.350 -0.008 0.000 0.287 194 T C -0.750 173.909 174.700 -0.069 0.000 1.003 194 T CA -0.711 61.474 62.100 0.143 0.000 0.977 194 T CB 0.665 69.563 68.868 0.051 0.000 0.996 194 T HN 0.728 nan 8.240 nan 0.000 0.448 195 c N 2.623 120.969 118.600 -0.424 0.000 2.281 195 c HA 0.662 5.227 4.570 -0.008 0.000 0.325 195 c C 0.002 173.801 174.090 -0.484 0.000 1.282 195 c CA -1.321 54.447 56.329 -0.935 0.000 1.640 195 c CB -1.239 40.446 42.510 -1.375 0.000 2.288 195 c HN 0.889 nan 8.230 nan 0.000 0.507 196 N N 2.443 120.896 118.700 -0.411 0.000 2.469 196 N HA 0.481 5.216 4.740 -0.008 0.000 0.239 196 N C -0.767 174.607 175.510 -0.226 0.000 1.053 196 N CA -0.387 52.520 53.050 -0.238 0.000 0.937 196 N CB 1.292 39.684 38.487 -0.158 0.000 1.163 196 N HN 0.640 nan 8.380 nan 0.000 0.509 197 V N 1.625 121.421 119.914 -0.196 0.000 2.394 197 V HA 0.304 4.419 4.120 -0.008 0.000 0.282 197 V C -0.332 175.688 176.094 -0.124 0.000 1.031 197 V CA -0.463 61.735 62.300 -0.170 0.000 0.881 197 V CB 1.442 33.157 31.823 -0.180 0.000 0.982 197 V HN 0.605 nan 8.190 nan 0.000 0.451 198 D N 2.360 122.695 120.400 -0.109 0.000 2.629 198 D HA 0.299 4.934 4.640 -0.008 0.000 0.250 198 D C -0.814 175.453 176.300 -0.055 0.000 1.126 198 D CA -0.285 53.669 54.000 -0.076 0.000 0.852 198 D CB 1.180 41.935 40.800 -0.075 0.000 1.335 198 D HN 0.673 nan 8.370 nan 0.000 0.518 199 H N 4.385 123.361 119.070 -0.156 0.000 2.541 199 H HA 0.190 4.741 4.556 -0.008 0.000 0.246 199 H C 0.538 175.802 175.328 -0.108 0.000 1.341 199 H CA -0.301 55.643 56.048 -0.173 0.000 1.469 199 H CB 0.715 30.356 29.762 -0.201 0.000 1.472 199 H HN 0.347 nan 8.280 nan 0.000 0.503 200 K N 2.025 122.275 120.400 -0.249 0.000 2.113 200 K HA -0.118 4.198 4.320 -0.008 0.000 0.208 200 K C -0.989 175.446 176.600 -0.275 0.000 1.047 200 K CA 1.409 57.569 56.287 -0.212 0.000 0.928 200 K CB -0.602 31.802 32.500 -0.160 0.000 0.716 200 K HN 0.436 nan 8.250 nan 0.000 0.446 201 P HA -0.179 nan 4.420 nan 0.000 0.217 201 P C 1.098 178.286 177.300 -0.186 0.000 1.148 201 P CA 1.622 64.502 63.100 -0.366 0.000 0.828 201 P CB 0.076 31.465 31.700 -0.519 0.000 0.783 202 S N -3.302 112.318 115.700 -0.134 0.000 2.578 202 S HA 0.186 4.651 4.470 -0.008 0.000 0.231 202 S C 0.601 175.224 174.600 0.040 0.000 0.994 202 S CA -0.143 58.100 58.200 0.073 0.000 0.956 202 S CB -1.086 62.278 63.200 0.274 0.000 0.870 202 S HN 0.010 nan 8.310 nan 0.000 0.494 203 N N 0.745 119.433 118.700 -0.020 0.000 2.740 203 N HA -0.140 4.595 4.740 -0.008 0.000 0.248 203 N C -1.215 174.297 175.510 0.003 0.000 1.062 203 N CA 1.168 54.206 53.050 -0.019 0.000 0.704 203 N CB -1.494 36.984 38.487 -0.016 0.000 0.968 203 N HN 0.484 nan 8.380 nan 0.000 0.547 204 T N 0.755 115.325 114.554 0.026 0.000 2.821 204 T HA 0.333 4.678 4.350 -0.008 0.000 0.307 204 T C -0.134 174.560 174.700 -0.009 0.000 1.034 204 T CA -0.479 61.634 62.100 0.022 0.000 0.953 204 T CB 1.231 70.131 68.868 0.053 0.000 0.968 204 T HN 0.195 nan 8.240 nan 0.000 0.462 205 K N 3.337 123.720 120.400 -0.029 0.000 2.358 205 K HA 0.635 4.950 4.320 -0.008 0.000 0.260 205 K C -1.438 175.128 176.600 -0.057 0.000 0.956 205 K CA -0.684 55.574 56.287 -0.048 0.000 0.834 205 K CB 0.908 33.382 32.500 -0.044 0.000 1.102 205 K HN 0.320 nan 8.250 nan 0.000 0.431 206 V N 4.106 123.973 119.914 -0.078 0.000 2.638 206 V HA 0.398 4.513 4.120 -0.008 0.000 0.306 206 V C -1.079 174.954 176.094 -0.102 0.000 1.052 206 V CA -0.893 61.356 62.300 -0.085 0.000 0.885 206 V CB 2.052 33.814 31.823 -0.102 0.000 0.999 206 V HN 0.789 nan 8.190 nan 0.000 0.424 207 D N 3.913 124.264 120.400 -0.082 0.000 2.472 207 D HA 0.319 4.954 4.640 -0.008 0.000 0.234 207 D C -0.363 175.896 176.300 -0.069 0.000 1.088 207 D CA -0.507 53.441 54.000 -0.087 0.000 0.882 207 D CB 2.283 43.046 40.800 -0.062 0.000 1.037 207 D HN 0.371 nan 8.370 nan 0.000 0.520 208 K N 1.994 122.341 120.400 -0.089 0.000 2.159 208 K HA 0.315 4.630 4.320 -0.008 0.000 0.266 208 K C -0.329 176.268 176.600 -0.005 0.000 0.975 208 K CA -0.559 55.703 56.287 -0.043 0.000 0.865 208 K CB 1.049 33.519 32.500 -0.049 0.000 1.087 208 K HN 0.108 nan 8.250 nan 0.000 0.446 209 R N 3.082 123.607 120.500 0.042 0.000 2.308 209 R HA 0.248 4.584 4.340 -0.008 0.000 0.305 209 R C 0.339 176.719 176.300 0.134 0.000 1.053 209 R CA -0.533 55.622 56.100 0.092 0.000 0.957 209 R CB 1.176 31.521 30.300 0.075 0.000 1.022 209 R HN 0.461 nan 8.270 nan 0.000 0.461 210 V N 1.667 121.706 119.914 0.209 0.000 2.672 210 V HA 0.087 4.202 4.120 -0.008 0.000 0.242 210 V C 0.625 176.834 176.094 0.192 0.000 1.059 210 V CA 1.201 63.635 62.300 0.222 0.000 1.081 210 V CB -0.020 31.990 31.823 0.312 0.000 0.752 210 V HN 0.744 nan 8.190 nan 0.000 0.472 211 E N 0.000 120.338 120.200 0.230 0.000 2.725 211 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 211 E CA 0.000 56.517 56.400 0.195 0.000 0.976 211 E CB 0.000 29.825 29.700 0.208 0.000 0.812 211 E HN 0.000 nan 8.360 nan 0.000 0.440