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 2hdq_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.522 177.584 -0.103 0.000 1.274 4 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 4 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 5 P HA 0.307 nan 4.420 nan 0.000 0.268 5 P C 0.631 177.866 177.300 -0.107 0.000 1.204 5 P CA -0.080 62.923 63.100 -0.161 0.000 0.768 5 P CB 0.734 32.297 31.700 -0.229 0.000 0.842 6 Q N 1.739 121.508 119.800 -0.052 0.000 2.135 6 Q HA -0.285 4.042 4.340 -0.022 0.000 0.204 6 Q C 1.961 177.940 176.000 -0.035 0.000 0.981 6 Q CA 1.570 57.361 55.803 -0.021 0.000 0.856 6 Q CB -0.002 28.728 28.738 -0.013 0.000 0.902 6 Q HN 0.551 nan 8.270 nan 0.000 0.425 7 Q N 0.122 119.879 119.800 -0.072 0.000 2.061 7 Q HA -0.204 4.122 4.340 -0.022 0.000 0.204 7 Q C 1.966 177.900 176.000 -0.111 0.000 0.984 7 Q CA 1.764 57.512 55.803 -0.090 0.000 0.846 7 Q CB -0.136 28.531 28.738 -0.118 0.000 0.902 7 Q HN 0.514 nan 8.270 nan 0.000 0.421 8 I N 0.697 121.175 120.570 -0.154 0.000 2.202 8 I HA -0.262 3.895 4.170 -0.022 0.000 0.242 8 I C 2.302 178.381 176.117 -0.064 0.000 1.091 8 I CA 1.289 62.503 61.300 -0.144 0.000 1.368 8 I CB -0.526 37.343 38.000 -0.219 0.000 1.058 8 I HN 0.356 nan 8.210 nan 0.000 0.410 9 N N 1.298 120.038 118.700 0.067 0.000 2.018 9 N HA -0.248 4.478 4.740 -0.022 0.000 0.196 9 N C 1.488 177.087 175.510 0.147 0.000 1.043 9 N CA 2.177 55.358 53.050 0.219 0.000 0.856 9 N CB -0.045 38.593 38.487 0.251 0.000 1.042 9 N HN 0.177 nan 8.380 nan 0.000 0.423 10 D N -0.128 120.312 120.400 0.067 0.000 2.084 10 D HA -0.139 4.488 4.640 -0.022 0.000 0.194 10 D C 1.909 178.217 176.300 0.014 0.000 0.990 10 D CA 0.771 54.801 54.000 0.050 0.000 0.826 10 D CB -0.470 40.336 40.800 0.011 0.000 0.971 10 D HN 0.348 nan 8.370 nan 0.000 0.453 11 I N 0.381 120.923 120.570 -0.047 0.000 2.315 11 I HA -0.203 3.953 4.170 -0.022 0.000 0.248 11 I C 2.098 178.156 176.117 -0.098 0.000 1.117 11 I CA 0.832 62.091 61.300 -0.067 0.000 1.404 11 I CB -0.080 37.867 38.000 -0.088 0.000 1.071 11 I HN -0.173 nan 8.210 nan 0.000 0.419 12 V N 0.311 120.102 119.914 -0.205 0.000 2.237 12 V HA -0.353 3.754 4.120 -0.022 0.000 0.245 12 V C 2.389 178.364 176.094 -0.197 0.000 1.046 12 V CA 2.488 64.589 62.300 -0.331 0.000 1.007 12 V CB -1.158 30.128 31.823 -0.895 0.000 0.638 12 V HN 0.471 nan 8.190 nan 0.000 0.445 13 H N -0.157 118.885 119.070 -0.047 0.000 2.422 13 H HA -0.087 4.455 4.556 -0.023 0.000 0.298 13 H C 2.464 177.831 175.328 0.065 0.000 1.098 13 H CA 1.556 57.690 56.048 0.144 0.000 1.315 13 H CB -0.095 29.747 29.762 0.134 0.000 1.382 13 H HN 0.293 nan 8.280 nan 0.000 0.523 14 R N -0.650 119.916 120.500 0.110 0.000 2.236 14 R HA -0.008 4.319 4.340 -0.022 0.000 0.208 14 R C 1.441 177.743 176.300 0.003 0.000 1.036 14 R CA 1.422 57.553 56.100 0.053 0.000 1.001 14 R CB 0.259 30.578 30.300 0.032 0.000 0.896 14 R HN 0.278 nan 8.270 nan 0.000 0.464 15 T N 0.421 114.958 114.554 -0.030 0.000 3.021 15 T HA 0.123 4.459 4.350 -0.022 0.000 0.245 15 T C 1.676 176.308 174.700 -0.113 0.000 1.028 15 T CA 0.359 62.427 62.100 -0.054 0.000 1.139 15 T CB 0.259 69.099 68.868 -0.047 0.000 0.884 15 T HN -0.009 nan 8.240 nan 0.000 0.457 16 I N 1.772 122.226 120.570 -0.194 0.000 2.584 16 I HA -0.014 4.142 4.170 -0.022 0.000 0.255 16 I C 2.506 178.347 176.117 -0.460 0.000 1.145 16 I CA 1.111 62.160 61.300 -0.420 0.000 1.462 16 I CB -1.607 35.906 38.000 -0.813 0.000 1.102 16 I HN 0.217 nan 8.210 nan 0.000 0.433 17 T N 2.512 116.910 114.554 -0.261 0.000 2.652 17 T HA -0.083 4.253 4.350 -0.022 0.000 0.267 17 T C -0.267 174.359 174.700 -0.123 0.000 1.039 17 T CA 1.730 63.744 62.100 -0.142 0.000 1.153 17 T CB -1.286 67.638 68.868 0.094 0.000 0.863 17 T HN 0.213 nan 8.240 nan 0.000 0.428 18 P HA -0.015 nan 4.420 nan 0.000 0.217 18 P C 1.630 178.866 177.300 -0.108 0.000 1.150 18 P CA 0.529 63.587 63.100 -0.071 0.000 0.832 18 P CB -0.187 31.487 31.700 -0.043 0.000 0.787 19 L N -0.511 120.619 121.223 -0.155 0.000 2.012 19 L HA -0.150 4.176 4.340 -0.022 0.000 0.210 19 L C 2.241 178.962 176.870 -0.248 0.000 1.073 19 L CA 1.819 56.547 54.840 -0.187 0.000 0.748 19 L CB -1.237 40.695 42.059 -0.213 0.000 0.891 19 L HN -0.140 nan 8.230 nan 0.000 0.431 20 I N -0.385 120.009 120.570 -0.294 0.000 2.226 20 I HA -0.261 3.896 4.170 -0.022 0.000 0.245 20 I C 2.598 178.619 176.117 -0.160 0.000 1.100 20 I CA 1.587 62.725 61.300 -0.269 0.000 1.374 20 I CB -0.555 37.263 38.000 -0.302 0.000 1.057 20 I HN 0.486 nan 8.210 nan 0.000 0.413 21 E N 1.411 121.540 120.200 -0.118 0.000 2.017 21 E HA -0.276 4.061 4.350 -0.022 0.000 0.193 21 E C 2.057 178.619 176.600 -0.063 0.000 0.997 21 E CA 1.735 58.095 56.400 -0.066 0.000 0.804 21 E CB -0.254 29.421 29.700 -0.042 0.000 0.757 21 E HN 0.546 nan 8.360 nan 0.000 0.448 22 Q N -0.553 119.207 119.800 -0.068 0.000 2.096 22 Q HA -0.154 4.172 4.340 -0.022 0.000 0.204 22 Q C 2.137 178.108 176.000 -0.050 0.000 0.982 22 Q CA 1.469 57.244 55.803 -0.048 0.000 0.850 22 Q CB 0.016 28.731 28.738 -0.039 0.000 0.901 22 Q HN 0.306 nan 8.270 nan 0.000 0.422 23 Q N 0.053 119.797 119.800 -0.092 0.000 2.392 23 Q HA 0.070 4.397 4.340 -0.022 0.000 0.203 23 Q C -0.313 175.641 176.000 -0.077 0.000 0.917 23 Q CA 0.206 55.956 55.803 -0.088 0.000 0.939 23 Q CB 0.620 29.236 28.738 -0.203 0.000 1.063 23 Q HN 0.279 nan 8.270 nan 0.000 0.516 24 K N 0.893 121.246 120.400 -0.080 0.000 3.244 24 K HA -0.168 4.138 4.320 -0.022 0.000 0.270 24 K C -0.612 175.950 176.600 -0.063 0.000 1.016 24 K CA 0.230 56.483 56.287 -0.058 0.000 0.754 24 K CB -1.956 30.524 32.500 -0.033 0.000 1.326 24 K HN 0.252 nan 8.250 nan 0.000 0.465 25 I N 0.948 121.457 120.570 -0.102 0.000 2.396 25 I HA 0.047 4.203 4.170 -0.022 0.000 0.289 25 I C -0.949 175.161 176.117 -0.013 0.000 1.056 25 I CA -2.263 58.989 61.300 -0.080 0.000 1.365 25 I CB 0.901 38.787 38.000 -0.189 0.000 1.407 25 I HN 0.020 nan 8.210 nan 0.000 0.509 26 P HA -0.016 nan 4.420 nan 0.000 0.217 26 P C 0.401 177.797 177.300 0.161 0.000 1.150 26 P CA 0.567 63.684 63.100 0.027 0.000 0.832 26 P CB 0.295 31.915 31.700 -0.135 0.000 0.787 27 G N -1.488 107.443 108.800 0.217 0.000 2.733 27 G HA2 0.663 4.610 3.960 -0.022 0.000 0.297 27 G HA3 0.663 4.610 3.960 -0.022 0.000 0.297 27 G C -1.965 173.170 174.900 0.392 0.000 1.422 27 G CA -0.372 44.917 45.100 0.316 0.000 0.942 27 G HN 0.048 nan 8.290 nan 0.000 0.510 28 M N 0.985 120.845 119.600 0.434 0.000 2.465 28 M HA 0.747 5.213 4.480 -0.022 0.000 0.284 28 M C -1.425 175.174 176.300 0.498 0.000 1.212 28 M CA -0.557 54.960 55.300 0.361 0.000 0.910 28 M CB 2.367 35.050 32.600 0.137 0.000 1.725 28 M HN 1.111 nan 8.290 nan 0.000 0.477 29 A N 3.057 126.037 122.820 0.266 0.000 2.393 29 A HA 0.863 5.169 4.320 -0.022 0.000 0.306 29 A C -1.812 175.959 177.584 0.312 0.000 1.050 29 A CA -0.610 51.620 52.037 0.321 0.000 0.724 29 A CB 1.746 20.882 19.000 0.226 0.000 1.248 29 A HN 0.622 nan 8.150 nan 0.000 0.424 30 V N 0.904 121.106 119.914 0.480 0.000 2.709 30 V HA 0.801 4.908 4.120 -0.022 0.000 0.308 30 V C 0.082 176.469 176.094 0.489 0.000 1.062 30 V CA -0.260 62.313 62.300 0.455 0.000 0.901 30 V CB 1.879 34.007 31.823 0.508 0.000 1.003 30 V HN 1.443 nan 8.190 nan 0.000 0.425 31 A N 3.856 126.899 122.820 0.372 0.000 2.343 31 A HA 0.870 5.176 4.320 -0.022 0.000 0.316 31 A C -0.987 176.727 177.584 0.217 0.000 1.104 31 A CA -0.554 51.636 52.037 0.256 0.000 0.768 31 A CB 1.651 20.776 19.000 0.209 0.000 1.213 31 A HN 0.671 nan 8.150 nan 0.000 0.456 32 V N 3.515 123.568 119.914 0.231 0.000 2.398 32 V HA 0.384 4.491 4.120 -0.022 0.000 0.286 32 V C -0.660 175.532 176.094 0.163 0.000 1.026 32 V CA -0.180 62.248 62.300 0.214 0.000 0.868 32 V CB 1.121 33.101 31.823 0.260 0.000 0.982 32 V HN 0.704 nan 8.190 nan 0.000 0.443 33 I N 5.967 126.605 120.570 0.112 0.000 2.339 33 I HA 0.453 4.610 4.170 -0.022 0.000 0.290 33 I C -0.850 175.371 176.117 0.172 0.000 0.994 33 I CA -0.357 60.977 61.300 0.057 0.000 1.191 33 I CB 1.227 39.208 38.000 -0.032 0.000 1.343 33 I HN 0.613 nan 8.210 nan 0.000 0.458 34 Y N 5.432 125.757 120.300 0.042 0.000 2.330 34 Y HA 0.310 4.846 4.550 -0.023 0.000 0.324 34 Y C -0.253 175.674 175.900 0.045 0.000 1.093 34 Y CA -0.997 57.144 58.100 0.068 0.000 1.103 34 Y CB 1.208 39.762 38.460 0.158 0.000 1.183 34 Y HN 0.703 nan 8.280 nan 0.000 0.433 35 Q N 4.627 124.175 119.800 -0.419 0.000 2.451 35 Q HA -0.234 4.092 4.340 -0.022 0.000 0.305 35 Q C 1.005 176.875 176.000 -0.216 0.000 1.345 35 Q CA 1.292 56.857 55.803 -0.397 0.000 0.854 35 Q CB -1.621 26.748 28.738 -0.614 0.000 1.162 35 Q HN 1.559 nan 8.270 nan 0.000 0.440 36 G N -0.430 108.275 108.800 -0.158 0.000 2.148 36 G HA2 -0.327 3.620 3.960 -0.022 0.000 0.254 36 G HA3 -0.327 3.620 3.960 -0.022 0.000 0.254 36 G C -0.088 174.734 174.900 -0.130 0.000 0.981 36 G CA 0.695 45.717 45.100 -0.129 0.000 0.670 36 G HN 0.304 nan 8.290 nan 0.000 0.528 37 K N 0.855 121.171 120.400 -0.142 0.000 2.397 37 K HA 0.582 4.888 4.320 -0.022 0.000 0.253 37 K C -2.750 173.596 176.600 -0.423 0.000 0.932 37 K CA -2.005 54.130 56.287 -0.254 0.000 0.795 37 K CB 3.338 35.710 32.500 -0.213 0.000 1.159 37 K HN 0.057 nan 8.250 nan 0.000 0.424 38 P HA 0.312 nan 4.420 nan 0.000 0.290 38 P C -1.517 175.079 177.300 -1.173 0.000 1.283 38 P CA -0.634 62.040 63.100 -0.710 0.000 0.869 38 P CB 0.802 32.140 31.700 -0.604 0.000 1.100 39 Y N 0.445 120.425 120.300 -0.533 0.000 2.386 39 Y HA 0.460 4.996 4.550 -0.023 0.000 0.334 39 Y C -0.405 175.138 175.900 -0.596 0.000 1.002 39 Y CA -0.570 57.251 58.100 -0.465 0.000 1.068 39 Y CB 1.877 40.270 38.460 -0.111 0.000 1.203 39 Y HN 0.257 nan 8.280 nan 0.000 0.443 40 Y N 2.723 122.805 120.300 -0.363 0.000 2.429 40 Y HA 0.716 5.253 4.550 -0.022 0.000 0.342 40 Y C -1.038 174.389 175.900 -0.789 0.000 1.004 40 Y CA -1.727 56.180 58.100 -0.323 0.000 1.075 40 Y CB 1.534 39.899 38.460 -0.159 0.000 1.214 40 Y HN 0.393 nan 8.280 nan 0.000 0.455 41 F N 0.279 120.300 119.950 0.118 0.000 2.581 41 F HA 0.644 5.157 4.527 -0.023 0.000 0.311 41 F C -0.219 175.435 175.800 -0.244 0.000 1.113 41 F CA -0.947 56.916 58.000 -0.228 0.000 0.935 41 F CB 2.437 41.197 39.000 -0.401 0.000 1.232 41 F HN 0.396 nan 8.300 nan 0.000 0.445 42 T N -1.189 113.178 114.554 -0.311 0.000 2.906 42 T HA 0.660 4.996 4.350 -0.022 0.000 0.295 42 T C -1.634 172.893 174.700 -0.287 0.000 1.061 42 T CA -0.668 61.383 62.100 -0.081 0.000 1.000 42 T CB 1.850 70.750 68.868 0.053 0.000 1.103 42 T HN 0.592 nan 8.240 nan 0.000 0.486 43 W N 0.719 122.095 121.300 0.127 0.000 3.022 43 W HA 0.499 5.144 4.660 -0.024 0.000 0.335 43 W C 0.875 177.413 176.519 0.032 0.000 1.133 43 W CA -0.115 57.279 57.345 0.082 0.000 1.219 43 W CB 1.747 31.261 29.460 0.090 0.000 1.409 43 W HN 1.410 nan 8.180 nan 0.000 0.507 44 G N 1.754 110.641 108.800 0.144 0.000 2.566 44 G HA2 -0.325 3.621 3.960 -0.022 0.000 0.280 44 G HA3 -0.325 3.621 3.960 -0.022 0.000 0.280 44 G C -1.562 173.148 174.900 -0.317 0.000 1.225 44 G CA 0.087 45.168 45.100 -0.033 0.000 0.966 44 G HN 0.497 nan 8.290 nan 0.000 0.560 45 Y N 0.726 121.118 120.300 0.153 0.000 2.328 45 Y HA 0.602 5.140 4.550 -0.020 0.000 0.336 45 Y C 1.367 177.374 175.900 0.179 0.000 0.960 45 Y CA 0.155 58.334 58.100 0.131 0.000 1.134 45 Y CB 1.767 40.264 38.460 0.062 0.000 1.166 45 Y HN 0.817 nan 8.280 nan 0.000 0.464 46 A N 1.505 124.486 122.820 0.268 0.000 1.898 46 A HA -0.109 4.198 4.320 -0.022 0.000 0.216 46 A C 0.467 178.272 177.584 0.368 0.000 1.181 46 A CA 1.806 53.987 52.037 0.240 0.000 0.620 46 A CB -0.052 19.027 19.000 0.132 0.000 0.819 46 A HN 0.650 nan 8.150 nan 0.000 0.442 47 D N -1.393 119.243 120.400 0.393 0.000 2.476 47 D HA 0.434 5.061 4.640 -0.022 0.000 0.251 47 D C 0.642 177.115 176.300 0.288 0.000 1.291 47 D CA -0.442 53.810 54.000 0.421 0.000 0.939 47 D CB 0.743 41.770 40.800 0.378 0.000 1.221 47 D HN 0.163 nan 8.370 nan 0.000 0.567 48 I N 2.183 122.867 120.570 0.189 0.000 2.179 48 I HA -0.223 3.934 4.170 -0.022 0.000 0.242 48 I C 2.422 178.468 176.117 -0.119 0.000 1.088 48 I CA 1.214 62.446 61.300 -0.114 0.000 1.357 48 I CB -0.005 37.816 38.000 -0.297 0.000 1.051 48 I HN 0.438 nan 8.210 nan 0.000 0.409 49 A N 0.530 123.330 122.820 -0.033 0.000 1.933 49 A HA -0.175 4.131 4.320 -0.022 0.000 0.218 49 A C 2.107 179.675 177.584 -0.027 0.000 1.175 49 A CA 1.504 53.507 52.037 -0.056 0.000 0.628 49 A CB -0.319 18.637 19.000 -0.074 0.000 0.814 49 A HN 0.359 nan 8.150 nan 0.000 0.444 50 K N -0.791 119.629 120.400 0.032 0.000 2.410 50 K HA 0.150 4.456 4.320 -0.022 0.000 0.200 50 K C -0.474 176.179 176.600 0.088 0.000 1.023 50 K CA 0.006 56.329 56.287 0.060 0.000 1.149 50 K CB 0.237 32.796 32.500 0.098 0.000 0.859 50 K HN 0.414 nan 8.250 nan 0.000 0.514 51 K N 1.580 122.018 120.400 0.063 0.000 3.071 51 K HA -0.186 4.121 4.320 -0.022 0.000 0.262 51 K C -0.627 176.199 176.600 0.376 0.000 0.977 51 K CA 0.592 56.969 56.287 0.151 0.000 0.721 51 K CB -0.976 31.576 32.500 0.087 0.000 1.293 51 K HN 0.177 nan 8.250 nan 0.000 0.475 52 Q N 0.517 120.525 119.800 0.347 0.000 2.294 52 Q HA 0.214 4.540 4.340 -0.022 0.000 0.257 52 Q C -2.123 174.016 176.000 0.230 0.000 0.955 52 Q CA -1.913 54.041 55.803 0.251 0.000 0.936 52 Q CB 0.983 29.838 28.738 0.195 0.000 1.188 52 Q HN 0.135 nan 8.270 nan 0.000 0.420 53 P HA 0.113 nan 4.420 nan 0.000 0.277 53 P C -0.231 177.069 177.300 0.000 0.000 1.240 53 P CA -0.451 62.577 63.100 -0.121 0.000 0.798 53 P CB 0.912 32.530 31.700 -0.138 0.000 0.979 54 V N 2.472 122.401 119.914 0.025 0.000 2.529 54 V HA 0.157 4.263 4.120 -0.022 0.000 0.292 54 V C 1.339 177.490 176.094 0.096 0.000 1.028 54 V CA 0.742 63.124 62.300 0.138 0.000 1.074 54 V CB -0.137 31.866 31.823 0.301 0.000 0.958 54 V HN 0.847 nan 8.190 nan 0.000 0.481 55 T N 1.634 116.242 114.554 0.091 0.000 2.883 55 T HA 0.363 4.700 4.350 -0.022 0.000 0.284 55 T C 0.569 175.297 174.700 0.048 0.000 1.041 55 T CA -0.706 61.417 62.100 0.038 0.000 1.007 55 T CB 1.567 70.433 68.868 -0.002 0.000 1.220 55 T HN 0.445 nan 8.240 nan 0.000 0.552 56 Q N -0.207 119.565 119.800 -0.047 0.000 2.437 56 Q HA -0.008 4.319 4.340 -0.022 0.000 0.210 56 Q C 1.506 177.437 176.000 -0.114 0.000 0.972 56 Q CA 0.822 56.543 55.803 -0.135 0.000 0.903 56 Q CB 0.034 28.573 28.738 -0.332 0.000 0.967 56 Q HN 0.479 nan 8.270 nan 0.000 0.486 57 Q N -0.568 119.185 119.800 -0.079 0.000 2.282 57 Q HA 0.108 4.435 4.340 -0.022 0.000 0.206 57 Q C 0.121 176.114 176.000 -0.012 0.000 0.878 57 Q CA 0.281 56.025 55.803 -0.098 0.000 0.944 57 Q CB 0.570 29.223 28.738 -0.143 0.000 1.100 57 Q HN 0.147 nan 8.270 nan 0.000 0.509 58 T N 2.014 116.599 114.554 0.051 0.000 2.916 58 T HA 0.235 4.571 4.350 -0.022 0.000 0.303 58 T C 0.384 175.118 174.700 0.056 0.000 1.025 58 T CA 0.056 62.172 62.100 0.026 0.000 1.142 58 T CB 0.494 69.360 68.868 -0.003 0.000 0.947 58 T HN 0.091 nan 8.240 nan 0.000 0.544 59 L N 3.836 125.051 121.223 -0.014 0.000 2.292 59 L HA 0.513 4.839 4.340 -0.022 0.000 0.284 59 L C -0.548 176.284 176.870 -0.063 0.000 1.065 59 L CA -0.548 54.307 54.840 0.026 0.000 0.806 59 L CB 0.492 42.515 42.059 -0.059 0.000 1.175 59 L HN 0.544 nan 8.230 nan 0.000 0.431 60 F N 0.661 120.669 119.950 0.098 0.000 2.522 60 F HA 0.338 4.853 4.527 -0.021 0.000 0.324 60 F C 0.471 176.107 175.800 -0.274 0.000 1.077 60 F CA -0.841 57.190 58.000 0.051 0.000 0.944 60 F CB 1.478 40.634 39.000 0.260 0.000 1.175 60 F HN 0.400 nan 8.300 nan 0.000 0.468 61 E N 3.096 122.882 120.200 -0.691 0.000 2.299 61 E HA 0.099 4.436 4.350 -0.022 0.000 0.272 61 E C 0.550 177.105 176.600 -0.075 0.000 1.043 61 E CA 0.011 56.131 56.400 -0.467 0.000 0.895 61 E CB 0.729 30.006 29.700 -0.704 0.000 1.011 61 E HN 0.630 nan 8.360 nan 0.000 0.432 62 L N 2.947 124.186 121.223 0.028 0.000 2.341 62 L HA 0.037 4.363 4.340 -0.022 0.000 0.214 62 L C 1.506 178.476 176.870 0.165 0.000 1.115 62 L CA 0.534 55.450 54.840 0.127 0.000 0.820 62 L CB -0.861 41.272 42.059 0.123 0.000 0.944 62 L HN 0.919 nan 8.230 nan 0.000 0.452 63 G N 0.504 109.404 108.800 0.167 0.000 2.611 63 G HA2 -0.396 3.550 3.960 -0.022 0.000 0.301 63 G HA3 -0.396 3.550 3.960 -0.022 0.000 0.301 63 G C 0.858 175.901 174.900 0.238 0.000 1.233 63 G CA 0.455 45.690 45.100 0.225 0.000 0.993 63 G HN 0.227 nan 8.290 nan 0.000 0.553 64 S N -0.009 115.831 115.700 0.233 0.000 2.507 64 S HA 0.077 4.534 4.470 -0.022 0.000 0.235 64 S C 2.342 177.055 174.600 0.189 0.000 0.988 64 S CA 1.201 59.547 58.200 0.243 0.000 0.944 64 S CB -0.005 63.379 63.200 0.306 0.000 0.762 64 S HN 0.704 nan 8.310 nan 0.000 0.526 65 V N 1.854 121.866 119.914 0.162 0.000 2.720 65 V HA -0.154 3.953 4.120 -0.022 0.000 0.256 65 V C 2.153 178.351 176.094 0.173 0.000 1.082 65 V CA 1.464 63.836 62.300 0.120 0.000 1.101 65 V CB -0.910 31.005 31.823 0.155 0.000 0.693 65 V HN 0.464 nan 8.190 nan 0.000 0.479 66 S N 0.016 115.847 115.700 0.219 0.000 2.407 66 S HA -0.296 4.161 4.470 -0.022 0.000 0.235 66 S C 1.896 176.653 174.600 0.263 0.000 1.036 66 S CA 1.616 59.976 58.200 0.265 0.000 1.013 66 S CB -0.328 62.960 63.200 0.147 0.000 0.820 66 S HN 0.664 nan 8.310 nan 0.000 0.476 67 K N 0.846 121.348 120.400 0.171 0.000 2.209 67 K HA -0.097 4.210 4.320 -0.022 0.000 0.204 67 K C 2.506 179.132 176.600 0.043 0.000 1.048 67 K CA 1.558 57.929 56.287 0.140 0.000 0.940 67 K CB -0.533 32.071 32.500 0.174 0.000 0.729 67 K HN 0.654 nan 8.250 nan 0.000 0.451 68 T N -0.908 113.558 114.554 -0.146 0.000 2.821 68 T HA -0.128 4.208 4.350 -0.022 0.000 0.267 68 T C 1.770 176.449 174.700 -0.035 0.000 1.046 68 T CA 0.910 62.741 62.100 -0.449 0.000 1.139 68 T CB -0.415 67.751 68.868 -1.169 0.000 0.871 68 T HN 0.032 nan 8.240 nan 0.000 0.454 69 F N 2.169 122.156 119.950 0.062 0.000 2.113 69 F HA 0.021 4.535 4.527 -0.022 0.000 0.297 69 F C 3.068 178.930 175.800 0.103 0.000 1.103 69 F CA 1.463 59.471 58.000 0.013 0.000 1.248 69 F CB -1.231 37.670 39.000 -0.165 0.000 0.999 69 F HN 0.132 nan 8.300 nan 0.000 0.475 70 T N -0.409 114.351 114.554 0.344 0.000 2.684 70 T HA -0.169 4.168 4.350 -0.022 0.000 0.267 70 T C 2.364 177.265 174.700 0.335 0.000 1.036 70 T CA 1.490 63.808 62.100 0.363 0.000 1.148 70 T CB -1.118 67.951 68.868 0.335 0.000 0.863 70 T HN 0.452 nan 8.240 nan 0.000 0.436 71 G N 0.915 109.868 108.800 0.254 0.000 2.446 71 G HA2 -0.190 3.756 3.960 -0.022 0.000 0.217 71 G HA3 -0.190 3.756 3.960 -0.022 0.000 0.217 71 G C 1.713 176.773 174.900 0.266 0.000 1.168 71 G CA 0.947 46.185 45.100 0.229 0.000 0.771 71 G HN 0.440 nan 8.290 nan 0.000 0.551 72 V N 0.557 120.641 119.914 0.282 0.000 2.358 72 V HA -0.090 4.016 4.120 -0.022 0.000 0.246 72 V C 2.678 178.903 176.094 0.218 0.000 1.047 72 V CA 1.534 64.013 62.300 0.298 0.000 1.035 72 V CB -0.319 31.782 31.823 0.463 0.000 0.658 72 V HN 0.351 nan 8.190 nan 0.000 0.452 73 L N 1.307 122.636 121.223 0.176 0.000 2.042 73 L HA -0.071 4.256 4.340 -0.022 0.000 0.210 73 L C 2.324 179.219 176.870 0.042 0.000 1.076 73 L CA 2.538 57.403 54.840 0.041 0.000 0.749 73 L CB -1.257 40.746 42.059 -0.093 0.000 0.893 73 L HN 0.274 nan 8.230 nan 0.000 0.432 74 G N -1.244 107.636 108.800 0.134 0.000 2.418 74 G HA2 -0.200 3.747 3.960 -0.022 0.000 0.217 74 G HA3 -0.200 3.747 3.960 -0.022 0.000 0.217 74 G C 1.527 176.535 174.900 0.181 0.000 1.158 74 G CA 0.549 45.734 45.100 0.142 0.000 0.771 74 G HN 0.601 nan 8.290 nan 0.000 0.545 75 G N 0.631 109.555 108.800 0.206 0.000 2.442 75 G HA2 -0.243 3.703 3.960 -0.022 0.000 0.219 75 G HA3 -0.243 3.703 3.960 -0.022 0.000 0.219 75 G C 1.431 176.392 174.900 0.102 0.000 1.141 75 G CA 1.387 46.582 45.100 0.158 0.000 0.763 75 G HN 0.519 nan 8.290 nan 0.000 0.554 76 D N 0.570 121.020 120.400 0.083 0.000 2.117 76 D HA 0.019 4.646 4.640 -0.022 0.000 0.197 76 D C 2.638 178.947 176.300 0.014 0.000 0.987 76 D CA 1.445 55.470 54.000 0.043 0.000 0.829 76 D CB -0.267 40.550 40.800 0.028 0.000 0.961 76 D HN 0.243 nan 8.370 nan 0.000 0.460 77 A N -0.184 122.632 122.820 -0.006 0.000 1.969 77 A HA -0.064 4.242 4.320 -0.022 0.000 0.218 77 A C 2.268 179.846 177.584 -0.011 0.000 1.169 77 A CA 0.912 52.926 52.037 -0.038 0.000 0.635 77 A CB -0.657 18.284 19.000 -0.099 0.000 0.810 77 A HN 0.389 nan 8.150 nan 0.000 0.445 78 I N -0.313 120.272 120.570 0.024 0.000 2.163 78 I HA -0.229 3.927 4.170 -0.022 0.000 0.240 78 I C 2.948 179.088 176.117 0.038 0.000 1.081 78 I CA 1.072 62.398 61.300 0.044 0.000 1.353 78 I CB -0.364 37.684 38.000 0.079 0.000 1.054 78 I HN 0.310 nan 8.210 nan 0.000 0.407 79 A N 0.717 123.561 122.820 0.039 0.000 1.978 79 A HA -0.199 4.108 4.320 -0.022 0.000 0.220 79 A C 2.270 179.865 177.584 0.018 0.000 1.170 79 A CA 1.519 53.575 52.037 0.030 0.000 0.636 79 A CB -0.626 18.393 19.000 0.032 0.000 0.810 79 A HN 0.359 nan 8.150 nan 0.000 0.448 80 R N -1.409 119.097 120.500 0.011 0.000 2.323 80 R HA 0.177 4.504 4.340 -0.022 0.000 0.198 80 R C 1.304 177.609 176.300 0.008 0.000 0.988 80 R CA 0.526 56.627 56.100 0.003 0.000 1.041 80 R CB -0.194 30.100 30.300 -0.010 0.000 0.926 80 R HN 0.689 nan 8.270 nan 0.000 0.476 81 G N 0.995 109.805 108.800 0.017 0.000 2.153 81 G HA2 -0.324 3.622 3.960 -0.022 0.000 0.252 81 G HA3 -0.324 3.622 3.960 -0.022 0.000 0.252 81 G C 0.543 175.461 174.900 0.031 0.000 0.994 81 G CA 0.595 45.710 45.100 0.026 0.000 0.698 81 G HN 0.462 nan 8.290 nan 0.000 0.521 82 E N -0.608 119.603 120.200 0.019 0.000 2.170 82 E HA 0.256 4.593 4.350 -0.022 0.000 0.191 82 E C 1.514 178.144 176.600 0.050 0.000 0.981 82 E CA 1.132 57.545 56.400 0.023 0.000 0.830 82 E CB 0.186 29.874 29.700 -0.019 0.000 0.775 82 E HN 0.895 nan 8.360 nan 0.000 0.470 83 I N -2.479 118.101 120.570 0.016 0.000 3.074 83 I HA 0.501 4.658 4.170 -0.022 0.000 0.310 83 I C -1.316 174.842 176.117 0.068 0.000 1.153 83 I CA -1.286 60.025 61.300 0.017 0.000 0.993 83 I CB 2.269 40.136 38.000 -0.221 0.000 1.237 83 I HN -0.348 nan 8.210 nan 0.000 0.443 84 K N 2.601 123.072 120.400 0.120 0.000 2.371 84 K HA 0.501 4.808 4.320 -0.022 0.000 0.251 84 K C 0.057 176.728 176.600 0.118 0.000 0.934 84 K CA -0.767 55.587 56.287 0.111 0.000 0.798 84 K CB 2.963 35.531 32.500 0.114 0.000 1.204 84 K HN 0.606 nan 8.250 nan 0.000 0.427 85 L N 1.070 122.350 121.223 0.094 0.000 2.275 85 L HA -0.167 4.160 4.340 -0.022 0.000 0.215 85 L C 1.913 178.811 176.870 0.047 0.000 1.119 85 L CA 1.340 56.221 54.840 0.067 0.000 0.790 85 L CB -0.217 41.843 42.059 0.002 0.000 0.919 85 L HN 0.726 nan 8.230 nan 0.000 0.443 86 S N -2.401 113.335 115.700 0.061 0.000 2.515 86 S HA -0.031 4.426 4.470 -0.022 0.000 0.231 86 S C 0.566 175.222 174.600 0.094 0.000 0.987 86 S CA -0.130 58.103 58.200 0.055 0.000 0.936 86 S CB -0.443 62.790 63.200 0.055 0.000 0.766 86 S HN 0.246 nan 8.310 nan 0.000 0.528 87 D N 3.974 124.460 120.400 0.144 0.000 2.424 87 D HA 0.287 4.913 4.640 -0.022 0.000 0.244 87 D C -2.559 173.862 176.300 0.203 0.000 1.134 87 D CA -1.537 52.577 54.000 0.191 0.000 0.881 87 D CB 0.430 41.441 40.800 0.353 0.000 1.191 87 D HN 0.156 nan 8.370 nan 0.000 0.445 88 P HA 0.016 nan 4.420 nan 0.000 0.266 88 P C 0.812 178.258 177.300 0.242 0.000 1.195 88 P CA -0.025 63.191 63.100 0.193 0.000 0.768 88 P CB 0.549 32.333 31.700 0.140 0.000 0.838 89 T N 0.733 115.462 114.554 0.292 0.000 2.699 89 T HA -0.184 4.152 4.350 -0.022 0.000 0.268 89 T C 1.681 176.511 174.700 0.216 0.000 1.036 89 T CA 2.398 64.676 62.100 0.297 0.000 1.147 89 T CB -1.087 67.989 68.868 0.347 0.000 0.862 89 T HN 0.636 nan 8.240 nan 0.000 0.446 90 T N 0.284 114.925 114.554 0.145 0.000 3.025 90 T HA -0.034 4.303 4.350 -0.022 0.000 0.270 90 T C 1.731 176.435 174.700 0.008 0.000 1.126 90 T CA 1.062 63.195 62.100 0.054 0.000 1.105 90 T CB -0.260 68.631 68.868 0.039 0.000 0.884 90 T HN 0.383 nan 8.240 nan 0.000 0.522 91 K N 0.084 120.456 120.400 -0.046 0.000 2.097 91 K HA -0.083 4.223 4.320 -0.022 0.000 0.205 91 K C 1.294 177.622 176.600 -0.453 0.000 1.050 91 K CA 1.271 57.382 56.287 -0.294 0.000 0.938 91 K CB -0.172 32.041 32.500 -0.479 0.000 0.718 91 K HN 0.561 nan 8.250 nan 0.000 0.442 92 Y N -2.571 117.765 120.300 0.061 0.000 2.462 92 Y HA 0.048 4.585 4.550 -0.022 0.000 0.261 92 Y C 0.269 176.230 175.900 0.101 0.000 1.146 92 Y CA -0.394 57.728 58.100 0.038 0.000 1.283 92 Y CB 0.573 39.025 38.460 -0.013 0.000 1.090 92 Y HN 0.139 nan 8.280 nan 0.000 0.526 93 W N 2.855 124.138 121.300 -0.028 0.000 1.851 93 W HA 0.371 5.017 4.660 -0.023 0.000 0.303 93 W C -2.456 173.999 176.519 -0.107 0.000 0.969 93 W CA -3.393 53.901 57.345 -0.085 0.000 1.537 93 W CB 0.813 30.180 29.460 -0.156 0.000 1.682 93 W HN -0.174 nan 8.180 nan 0.000 0.367 94 P HA -0.169 nan 4.420 nan 0.000 0.222 94 P C 0.772 178.008 177.300 -0.107 0.000 1.147 94 P CA 1.613 64.699 63.100 -0.023 0.000 0.790 94 P CB 0.492 32.190 31.700 -0.003 0.000 0.780 95 E N -0.633 119.473 120.200 -0.156 0.000 2.478 95 E HA -0.035 4.302 4.350 -0.022 0.000 0.198 95 E C 0.678 176.999 176.600 -0.465 0.000 1.046 95 E CA 0.136 56.386 56.400 -0.251 0.000 0.870 95 E CB -0.659 28.939 29.700 -0.171 0.000 0.818 95 E HN 0.118 nan 8.360 nan 0.000 0.527 96 L N 1.696 122.524 121.223 -0.658 0.000 2.395 96 L HA 0.093 4.419 4.340 -0.022 0.000 0.268 96 L C 0.851 177.513 176.870 -0.348 0.000 1.223 96 L CA 0.421 54.822 54.840 -0.731 0.000 1.093 96 L CB -0.231 41.197 42.059 -1.051 0.000 1.349 96 L HN 0.038 nan 8.230 nan 0.000 0.427 97 T N -0.386 114.039 114.554 -0.216 0.000 3.044 97 T HA 0.343 4.679 4.350 -0.022 0.000 0.250 97 T C 0.908 175.612 174.700 0.007 0.000 1.081 97 T CA 0.232 62.284 62.100 -0.079 0.000 1.040 97 T CB -0.000 68.825 68.868 -0.071 0.000 0.962 97 T HN 0.525 nan 8.240 nan 0.000 0.506 98 A N 1.814 124.664 122.820 0.049 0.000 2.511 98 A HA 0.301 4.608 4.320 -0.022 0.000 0.242 98 A C 1.285 178.989 177.584 0.201 0.000 1.069 98 A CA -0.318 51.802 52.037 0.139 0.000 0.763 98 A CB 0.239 19.364 19.000 0.208 0.000 1.001 98 A HN 0.464 nan 8.150 nan 0.000 0.498 99 K N 0.995 121.455 120.400 0.101 0.000 2.283 99 K HA -0.152 4.155 4.320 -0.022 0.000 0.202 99 K C 2.023 178.651 176.600 0.047 0.000 1.048 99 K CA 1.264 57.594 56.287 0.070 0.000 0.948 99 K CB 0.041 32.554 32.500 0.021 0.000 0.742 99 K HN 0.910 nan 8.250 nan 0.000 0.458 100 Q N 0.126 119.918 119.800 -0.012 0.000 2.297 100 Q HA -0.191 4.135 4.340 -0.022 0.000 0.208 100 Q C 1.011 176.885 176.000 -0.211 0.000 0.981 100 Q CA 1.359 57.048 55.803 -0.189 0.000 0.876 100 Q CB -0.437 28.063 28.738 -0.398 0.000 0.921 100 Q HN 0.482 nan 8.270 nan 0.000 0.446 101 W N 2.030 123.365 121.300 0.059 0.000 3.047 101 W HA 0.175 4.821 4.660 -0.023 0.000 0.250 101 W C 0.136 176.712 176.519 0.095 0.000 1.314 101 W CA -0.411 56.999 57.345 0.109 0.000 1.540 101 W CB 0.004 29.514 29.460 0.083 0.000 1.127 101 W HN 0.092 nan 8.180 nan 0.000 0.679 102 N N 0.484 119.310 118.700 0.209 0.000 2.452 102 N HA 0.284 5.010 4.740 -0.022 0.000 0.266 102 N C 1.063 176.652 175.510 0.132 0.000 1.175 102 N CA 0.797 53.939 53.050 0.153 0.000 0.945 102 N CB 0.566 39.111 38.487 0.097 0.000 1.063 102 N HN 0.163 nan 8.380 nan 0.000 0.472 103 G N 2.281 111.180 108.800 0.165 0.000 2.195 103 G HA2 -0.268 3.679 3.960 -0.022 0.000 0.246 103 G HA3 -0.268 3.679 3.960 -0.022 0.000 0.246 103 G C 0.129 175.199 174.900 0.284 0.000 0.984 103 G CA -0.456 44.755 45.100 0.186 0.000 0.633 103 G HN 0.531 nan 8.290 nan 0.000 0.525 104 I N 2.993 123.748 120.570 0.309 0.000 2.312 104 I HA 0.413 4.570 4.170 -0.022 0.000 0.291 104 I C 1.143 177.536 176.117 0.460 0.000 1.031 104 I CA 0.144 61.708 61.300 0.440 0.000 1.293 104 I CB 1.177 39.376 38.000 0.332 0.000 1.403 104 I HN 0.302 nan 8.210 nan 0.000 0.484 105 T N 3.119 117.951 114.554 0.464 0.000 2.936 105 T HA 0.454 4.790 4.350 -0.022 0.000 0.282 105 T C 1.181 175.985 174.700 0.173 0.000 1.003 105 T CA -0.862 61.350 62.100 0.186 0.000 1.005 105 T CB 1.457 70.294 68.868 -0.052 0.000 1.097 105 T HN 0.427 nan 8.240 nan 0.000 0.532 106 L N 0.471 121.796 121.223 0.170 0.000 2.131 106 L HA -0.011 4.315 4.340 -0.022 0.000 0.210 106 L C 2.504 179.396 176.870 0.037 0.000 1.092 106 L CA 0.784 55.754 54.840 0.217 0.000 0.759 106 L CB -0.772 41.454 42.059 0.279 0.000 0.903 106 L HN 0.606 nan 8.230 nan 0.000 0.435 107 L N -0.231 120.941 121.223 -0.086 0.000 2.012 107 L HA -0.256 4.071 4.340 -0.022 0.000 0.210 107 L C 2.430 179.248 176.870 -0.087 0.000 1.073 107 L CA 1.979 56.703 54.840 -0.193 0.000 0.748 107 L CB -0.633 41.319 42.059 -0.177 0.000 0.891 107 L HN 0.236 nan 8.230 nan 0.000 0.431 108 H N -1.064 118.070 119.070 0.107 0.000 2.352 108 H HA -0.176 4.367 4.556 -0.023 0.000 0.299 108 H C 2.244 177.563 175.328 -0.015 0.000 1.097 108 H CA 1.731 57.826 56.048 0.078 0.000 1.311 108 H CB -0.206 29.629 29.762 0.121 0.000 1.377 108 H HN 0.324 nan 8.280 nan 0.000 0.504 109 L N 0.124 121.425 121.223 0.131 0.000 2.017 109 L HA -0.154 4.173 4.340 -0.022 0.000 0.208 109 L C 2.825 179.612 176.870 -0.139 0.000 1.073 109 L CA 0.842 55.728 54.840 0.076 0.000 0.745 109 L CB -0.521 41.656 42.059 0.196 0.000 0.894 109 L HN 0.351 nan 8.230 nan 0.000 0.432 110 A N -0.351 122.228 122.820 -0.402 0.000 2.067 110 A HA -0.146 4.161 4.320 -0.022 0.000 0.219 110 A C 1.974 179.136 177.584 -0.703 0.000 1.158 110 A CA 1.969 53.515 52.037 -0.819 0.000 0.661 110 A CB -0.608 17.468 19.000 -1.540 0.000 0.801 110 A HN 0.531 nan 8.150 nan 0.000 0.452 111 T N -6.817 107.412 114.554 -0.542 0.000 3.200 111 T HA 0.345 4.682 4.350 -0.022 0.000 0.284 111 T C 0.171 174.589 174.700 -0.471 0.000 1.009 111 T CA 0.161 61.945 62.100 -0.527 0.000 0.907 111 T CB -0.472 68.390 68.868 -0.009 0.000 1.120 111 T HN 0.659 nan 8.240 nan 0.000 0.534 112 Y N 0.826 121.114 120.300 -0.020 0.000 4.490 112 Y HA -0.258 4.279 4.550 -0.022 0.000 0.233 112 Y C 1.241 177.111 175.900 -0.051 0.000 1.101 112 Y CA 0.581 58.672 58.100 -0.014 0.000 2.010 112 Y CB -3.136 35.343 38.460 0.032 0.000 1.622 112 Y HN 0.615 nan 8.280 nan 0.000 0.675 113 T N -4.423 110.109 114.554 -0.036 0.000 3.174 113 T HA 0.666 5.002 4.350 -0.022 0.000 0.269 113 T C 1.542 176.197 174.700 -0.076 0.000 1.017 113 T CA 0.212 62.211 62.100 -0.168 0.000 0.899 113 T CB 0.532 69.046 68.868 -0.590 0.000 1.077 113 T HN 0.493 nan 8.240 nan 0.000 0.552 114 A N 1.422 124.270 122.820 0.046 0.000 2.121 114 A HA 0.523 4.829 4.320 -0.022 0.000 0.218 114 A C 1.947 179.607 177.584 0.126 0.000 1.154 114 A CA 0.752 52.813 52.037 0.041 0.000 0.679 114 A CB -0.897 18.129 19.000 0.043 0.000 0.795 114 A HN 1.436 nan 8.150 nan 0.000 0.458 115 G N -3.335 105.614 108.800 0.248 0.000 2.157 115 G HA2 0.397 4.343 3.960 -0.022 0.000 0.114 115 G HA3 0.397 4.343 3.960 -0.022 0.000 0.114 115 G C 0.971 176.093 174.900 0.369 0.000 1.041 115 G CA 0.322 45.645 45.100 0.372 0.000 0.714 115 G HN 2.024 nan 8.290 nan 0.000 0.492 116 G N -0.670 108.385 108.800 0.425 0.000 2.226 116 G HA2 -0.054 3.892 3.960 -0.022 0.000 0.176 116 G HA3 -0.054 3.892 3.960 -0.022 0.000 0.176 116 G C 0.345 175.423 174.900 0.297 0.000 1.042 116 G CA -0.070 45.138 45.100 0.179 0.000 0.732 116 G HN 1.195 nan 8.290 nan 0.000 0.494 117 L N 1.529 122.796 121.223 0.074 0.000 2.514 117 L HA 0.245 4.571 4.340 -0.022 0.000 0.280 117 L C -0.782 176.063 176.870 -0.041 0.000 1.223 117 L CA -1.165 53.472 54.840 -0.338 0.000 0.864 117 L CB 0.433 42.237 42.059 -0.425 0.000 1.118 117 L HN 0.147 nan 8.230 nan 0.000 0.494 118 P HA -0.014 nan 4.420 nan 0.000 0.274 118 P C 0.426 177.768 177.300 0.070 0.000 1.237 118 P CA -0.563 62.591 63.100 0.090 0.000 0.793 118 P CB 1.063 32.863 31.700 0.167 0.000 0.977 119 L N 0.684 121.941 121.223 0.057 0.000 2.083 119 L HA -0.096 4.231 4.340 -0.022 0.000 0.209 119 L C 0.634 177.508 176.870 0.005 0.000 1.083 119 L CA 2.145 56.998 54.840 0.022 0.000 0.752 119 L CB -0.769 41.316 42.059 0.043 0.000 0.899 119 L HN 0.406 nan 8.230 nan 0.000 0.433 120 Q N -1.266 118.539 119.800 0.009 0.000 2.375 120 Q HA 0.494 4.821 4.340 -0.022 0.000 0.271 120 Q C -0.885 175.068 176.000 -0.078 0.000 1.074 120 Q CA -0.713 55.075 55.803 -0.025 0.000 0.808 120 Q CB 2.360 31.063 28.738 -0.057 0.000 1.327 120 Q HN -0.102 nan 8.270 nan 0.000 0.441 121 V N 3.503 123.345 119.914 -0.119 0.000 2.585 121 V HA 0.153 4.259 4.120 -0.022 0.000 0.296 121 V C -2.000 173.860 176.094 -0.390 0.000 1.035 121 V CA -1.089 60.962 62.300 -0.414 0.000 1.084 121 V CB 0.028 31.707 31.823 -0.240 0.000 0.953 121 V HN 0.679 nan 8.190 nan 0.000 0.483 122 P HA 0.102 nan 4.420 nan 0.000 0.269 122 P C 0.644 177.821 177.300 -0.205 0.000 1.209 122 P CA -0.209 62.706 63.100 -0.308 0.000 0.776 122 P CB 0.547 32.068 31.700 -0.299 0.000 0.876 123 D N 1.328 121.660 120.400 -0.113 0.000 2.221 123 D HA -0.153 4.474 4.640 -0.022 0.000 0.204 123 D C 1.007 177.273 176.300 -0.056 0.000 0.982 123 D CA 1.347 55.310 54.000 -0.063 0.000 0.857 123 D CB 0.119 40.898 40.800 -0.034 0.000 0.934 123 D HN 0.466 nan 8.370 nan 0.000 0.475 124 E N -0.287 119.873 120.200 -0.068 0.000 2.478 124 E HA 0.000 4.337 4.350 -0.022 0.000 0.198 124 E C 0.270 176.842 176.600 -0.047 0.000 1.046 124 E CA -0.028 56.345 56.400 -0.045 0.000 0.870 124 E CB 0.339 30.017 29.700 -0.036 0.000 0.818 124 E HN 0.017 nan 8.360 nan 0.000 0.527 125 V N 1.421 121.282 119.914 -0.087 0.000 2.408 125 V HA 0.106 4.213 4.120 -0.022 0.000 0.267 125 V C 0.782 176.857 176.094 -0.031 0.000 1.047 125 V CA 0.321 62.580 62.300 -0.067 0.000 0.937 125 V CB 1.286 33.018 31.823 -0.151 0.000 0.999 125 V HN 0.099 nan 8.190 nan 0.000 0.472 126 K N 2.012 122.412 120.400 -0.000 0.000 2.585 126 K HA 0.170 4.476 4.320 -0.022 0.000 0.198 126 K C 0.876 177.486 176.600 0.017 0.000 1.403 126 K CA 0.295 56.586 56.287 0.005 0.000 1.021 126 K CB 0.657 33.160 32.500 0.006 0.000 1.558 126 K HN 0.718 nan 8.250 nan 0.000 0.524 127 S N 0.073 115.792 115.700 0.032 0.000 2.693 127 S HA 0.152 4.609 4.470 -0.022 0.000 0.276 127 S C 1.256 175.897 174.600 0.068 0.000 1.192 127 S CA -0.142 58.083 58.200 0.041 0.000 0.994 127 S CB 1.559 64.785 63.200 0.043 0.000 1.012 127 S HN 0.194 nan 8.310 nan 0.000 0.550 128 S N 1.268 117.009 115.700 0.068 0.000 2.368 128 S HA -0.142 4.314 4.470 -0.022 0.000 0.225 128 S C 1.866 176.570 174.600 0.174 0.000 1.030 128 S CA 1.400 59.663 58.200 0.105 0.000 0.999 128 S CB -1.324 61.921 63.200 0.075 0.000 0.844 128 S HN 0.659 nan 8.310 nan 0.000 0.459 129 S N 2.385 118.163 115.700 0.130 0.000 2.359 129 S HA -0.122 4.335 4.470 -0.022 0.000 0.224 129 S C 1.605 176.288 174.600 0.139 0.000 1.035 129 S CA 1.456 59.732 58.200 0.127 0.000 1.018 129 S CB -0.710 62.539 63.200 0.082 0.000 0.876 129 S HN 0.551 nan 8.310 nan 0.000 0.448 130 D N 1.145 121.617 120.400 0.121 0.000 2.123 130 D HA -0.083 4.544 4.640 -0.022 0.000 0.196 130 D C 1.844 178.264 176.300 0.201 0.000 0.992 130 D CA 0.661 54.735 54.000 0.123 0.000 0.833 130 D CB -0.423 40.422 40.800 0.076 0.000 0.954 130 D HN 0.190 nan 8.370 nan 0.000 0.455 131 L N 0.344 121.720 121.223 0.254 0.000 2.056 131 L HA -0.072 4.254 4.340 -0.022 0.000 0.207 131 L C 2.104 179.335 176.870 0.602 0.000 1.078 131 L CA 0.989 56.080 54.840 0.419 0.000 0.749 131 L CB -0.620 41.667 42.059 0.380 0.000 0.901 131 L HN 0.003 nan 8.230 nan 0.000 0.433 132 L N -0.260 121.266 121.223 0.505 0.000 2.012 132 L HA -0.237 4.089 4.340 -0.022 0.000 0.210 132 L C 2.740 179.662 176.870 0.086 0.000 1.073 132 L CA 1.946 56.906 54.840 0.200 0.000 0.748 132 L CB -0.755 41.370 42.059 0.111 0.000 0.891 132 L HN 0.283 nan 8.230 nan 0.000 0.431 133 R N -1.523 119.061 120.500 0.139 0.000 2.080 133 R HA -0.262 4.065 4.340 -0.022 0.000 0.236 133 R C 2.345 178.745 176.300 0.167 0.000 1.137 133 R CA 2.150 58.322 56.100 0.119 0.000 0.943 133 R CB -0.718 29.655 30.300 0.120 0.000 0.846 133 R HN 0.424 nan 8.270 nan 0.000 0.431 134 F N 0.101 120.078 119.950 0.046 0.000 2.091 134 F HA -0.250 4.264 4.527 -0.021 0.000 0.299 134 F C 1.505 177.319 175.800 0.022 0.000 1.103 134 F CA 1.575 59.562 58.000 -0.023 0.000 1.228 134 F CB -0.703 38.208 39.000 -0.149 0.000 0.984 134 F HN 0.061 nan 8.300 nan 0.000 0.477 135 Y N 0.530 120.745 120.300 -0.143 0.000 2.263 135 Y HA -0.136 4.401 4.550 -0.022 0.000 0.292 135 Y C 2.655 178.659 175.900 0.174 0.000 1.130 135 Y CA 1.463 59.489 58.100 -0.122 0.000 1.179 135 Y CB -0.918 37.465 38.460 -0.128 0.000 0.998 135 Y HN 0.117 nan 8.280 nan 0.000 0.532 136 Q N 0.187 120.073 119.800 0.144 0.000 2.135 136 Q HA -0.197 4.130 4.340 -0.022 0.000 0.204 136 Q C 1.306 177.424 176.000 0.198 0.000 0.981 136 Q CA 1.639 57.526 55.803 0.140 0.000 0.856 136 Q CB -0.579 28.157 28.738 -0.004 0.000 0.902 136 Q HN 0.670 nan 8.270 nan 0.000 0.425 137 N N -0.932 117.860 118.700 0.153 0.000 2.353 137 N HA -0.044 4.683 4.740 -0.022 0.000 0.185 137 N C -0.111 175.473 175.510 0.123 0.000 1.098 137 N CA -0.416 52.703 53.050 0.115 0.000 0.872 137 N CB 0.129 38.679 38.487 0.104 0.000 0.970 137 N HN 0.169 nan 8.380 nan 0.000 0.467 138 W N 3.108 124.382 121.300 -0.044 0.000 2.308 138 W HA 0.075 4.722 4.660 -0.022 0.000 0.324 138 W C -0.607 175.852 176.519 -0.101 0.000 1.387 138 W CA -0.192 57.095 57.345 -0.098 0.000 1.250 138 W CB 0.502 29.863 29.460 -0.165 0.000 1.257 138 W HN -0.061 nan 8.180 nan 0.000 0.554 139 Q N 8.832 128.193 119.800 -0.732 0.000 2.347 139 Q HA 0.302 4.629 4.340 -0.022 0.000 0.262 139 Q C -1.981 173.217 176.000 -1.337 0.000 0.980 139 Q CA -2.212 53.063 55.803 -0.880 0.000 0.867 139 Q CB 0.950 29.422 28.738 -0.444 0.000 1.242 139 Q HN 0.378 nan 8.270 nan 0.000 0.453 140 P HA 0.039 nan 4.420 nan 0.000 0.269 140 P C -0.136 176.742 177.300 -0.703 0.000 1.209 140 P CA 0.083 62.451 63.100 -1.220 0.000 0.776 140 P CB 0.888 32.006 31.700 -0.971 0.000 0.876 141 A N 2.280 124.672 122.820 -0.714 0.000 2.030 141 A HA 0.110 4.417 4.320 -0.022 0.000 0.215 141 A C 0.303 177.447 177.584 -0.732 0.000 1.164 141 A CA 0.661 52.161 52.037 -0.895 0.000 0.697 141 A CB -0.174 17.909 19.000 -1.528 0.000 0.827 141 A HN 0.567 nan 8.150 nan 0.000 0.457 142 W N -2.132 119.110 121.300 -0.098 0.000 3.031 142 W HA 0.681 5.327 4.660 -0.023 0.000 0.337 142 W C 0.045 176.498 176.519 -0.111 0.000 1.187 142 W CA -1.492 55.801 57.345 -0.086 0.000 1.166 142 W CB 0.902 30.328 29.460 -0.057 0.000 1.437 142 W HN 0.169 nan 8.180 nan 0.000 0.551 143 A N 3.590 126.493 122.820 0.140 0.000 2.483 143 A HA 0.421 4.727 4.320 -0.022 0.000 0.238 143 A C -1.976 175.611 177.584 0.004 0.000 1.070 143 A CA -0.692 51.365 52.037 0.034 0.000 0.770 143 A CB -0.838 18.180 19.000 0.030 0.000 1.008 143 A HN 0.186 nan 8.150 nan 0.000 0.497 144 P HA 0.211 nan 4.420 nan 0.000 0.267 144 P C 0.801 177.937 177.300 -0.272 0.000 1.200 144 P CA 1.465 64.376 63.100 -0.315 0.000 0.772 144 P CB 0.402 31.798 31.700 -0.508 0.000 0.855 145 G N 1.447 110.030 108.800 -0.361 0.000 2.198 145 G HA2 -0.271 3.675 3.960 -0.022 0.000 0.260 145 G HA3 -0.271 3.675 3.960 -0.022 0.000 0.260 145 G C 0.624 175.473 174.900 -0.085 0.000 1.025 145 G CA 0.802 45.844 45.100 -0.097 0.000 0.769 145 G HN 0.760 nan 8.290 nan 0.000 0.507 146 T N -4.751 109.707 114.554 -0.161 0.000 3.019 146 T HA 0.423 4.760 4.350 -0.022 0.000 0.247 146 T C 0.678 175.216 174.700 -0.270 0.000 0.992 146 T CA 0.793 62.812 62.100 -0.135 0.000 1.036 146 T CB 0.565 69.387 68.868 -0.077 0.000 1.063 146 T HN 0.427 nan 8.240 nan 0.000 0.476 147 Q N 0.715 120.302 119.800 -0.354 0.000 2.372 147 Q HA 0.480 4.806 4.340 -0.022 0.000 0.273 147 Q C -1.343 174.462 176.000 -0.325 0.000 1.078 147 Q CA -0.751 54.755 55.803 -0.496 0.000 0.806 147 Q CB 3.238 31.293 28.738 -1.139 0.000 1.332 147 Q HN 0.250 nan 8.270 nan 0.000 0.435 148 R N 2.288 122.638 120.500 -0.251 0.000 2.254 148 R HA 0.459 4.785 4.340 -0.022 0.000 0.318 148 R C -1.428 174.885 176.300 0.022 0.000 1.031 148 R CA -0.400 55.654 56.100 -0.077 0.000 0.905 148 R CB 0.455 30.741 30.300 -0.023 0.000 1.050 148 R HN 0.470 nan 8.270 nan 0.000 0.456 149 L N 5.794 127.118 121.223 0.168 0.000 2.446 149 L HA 0.266 4.592 4.340 -0.022 0.000 0.268 149 L C -1.337 175.624 176.870 0.150 0.000 0.975 149 L CA -0.690 54.274 54.840 0.205 0.000 0.848 149 L CB 1.242 43.525 42.059 0.373 0.000 1.225 149 L HN 0.621 nan 8.230 nan 0.000 0.410 150 Y N 4.749 124.957 120.300 -0.152 0.000 2.810 150 Y HA 0.357 4.893 4.550 -0.023 0.000 0.332 150 Y C 0.110 175.876 175.900 -0.223 0.000 1.243 150 Y CA 0.918 58.729 58.100 -0.481 0.000 1.537 150 Y CB 0.524 38.746 38.460 -0.396 0.000 1.265 150 Y HN 0.807 nan 8.280 nan 0.000 0.572 151 A N 5.666 128.084 122.820 -0.670 0.000 2.480 151 A HA 0.254 4.560 4.320 -0.022 0.000 0.289 151 A C -0.160 177.294 177.584 -0.216 0.000 1.044 151 A CA -0.904 50.972 52.037 -0.268 0.000 0.761 151 A CB 0.717 19.712 19.000 -0.009 0.000 1.289 151 A HN 0.820 nan 8.150 nan 0.000 0.401 152 N N 1.216 119.817 118.700 -0.165 0.000 2.223 152 N HA -0.153 4.574 4.740 -0.022 0.000 0.185 152 N C 2.020 177.591 175.510 0.102 0.000 1.016 152 N CA 1.902 54.951 53.050 -0.001 0.000 0.863 152 N CB -0.050 38.492 38.487 0.092 0.000 0.983 152 N HN 0.846 nan 8.380 nan 0.000 0.429 153 S N -0.836 114.942 115.700 0.131 0.000 2.453 153 S HA 0.027 4.484 4.470 -0.022 0.000 0.231 153 S C 2.089 176.863 174.600 0.290 0.000 1.005 153 S CA 0.903 59.265 58.200 0.269 0.000 0.949 153 S CB -0.081 63.311 63.200 0.319 0.000 0.774 153 S HN 0.179 nan 8.310 nan 0.000 0.510 154 S N 1.351 117.156 115.700 0.175 0.000 2.325 154 S HA 0.186 4.643 4.470 -0.022 0.000 0.214 154 S C 1.688 176.372 174.600 0.140 0.000 1.031 154 S CA 0.835 59.126 58.200 0.151 0.000 0.972 154 S CB -0.575 62.727 63.200 0.171 0.000 0.908 154 S HN 0.595 nan 8.310 nan 0.000 0.453 155 I N 1.040 121.694 120.570 0.141 0.000 2.676 155 I HA 0.027 4.184 4.170 -0.022 0.000 0.259 155 I C 2.094 178.291 176.117 0.134 0.000 1.194 155 I CA 0.952 62.324 61.300 0.120 0.000 1.473 155 I CB -0.632 37.431 38.000 0.104 0.000 1.096 155 I HN 0.465 nan 8.210 nan 0.000 0.443 156 G N 1.213 110.064 108.800 0.085 0.000 2.459 156 G HA2 -0.318 3.628 3.960 -0.022 0.000 0.217 156 G HA3 -0.318 3.628 3.960 -0.022 0.000 0.217 156 G C 1.520 176.388 174.900 -0.052 0.000 1.183 156 G CA 0.974 46.067 45.100 -0.011 0.000 0.776 156 G HN 0.374 nan 8.290 nan 0.000 0.552 157 L N -0.114 121.125 121.223 0.026 0.000 2.046 157 L HA 0.061 4.388 4.340 -0.022 0.000 0.208 157 L C 2.470 179.291 176.870 -0.081 0.000 1.077 157 L CA 1.697 56.482 54.840 -0.091 0.000 0.747 157 L CB -0.838 41.103 42.059 -0.197 0.000 0.896 157 L HN 0.250 nan 8.230 nan 0.000 0.432 158 F N 0.316 120.206 119.950 -0.101 0.000 2.120 158 F HA -0.149 4.364 4.527 -0.023 0.000 0.300 158 F C 2.150 177.887 175.800 -0.104 0.000 1.095 158 F CA 1.904 59.848 58.000 -0.093 0.000 1.249 158 F CB -0.977 37.980 39.000 -0.072 0.000 0.995 158 F HN 0.126 nan 8.300 nan 0.000 0.480 159 G N -0.462 108.224 108.800 -0.190 0.000 2.418 159 G HA2 -0.187 3.760 3.960 -0.022 0.000 0.217 159 G HA3 -0.187 3.760 3.960 -0.022 0.000 0.217 159 G C 1.808 176.553 174.900 -0.258 0.000 1.158 159 G CA 0.814 45.764 45.100 -0.249 0.000 0.771 159 G HN 0.643 nan 8.290 nan 0.000 0.545 160 A N 0.380 123.006 122.820 -0.324 0.000 1.930 160 A HA 0.162 4.468 4.320 -0.022 0.000 0.217 160 A C 2.417 179.828 177.584 -0.288 0.000 1.175 160 A CA 1.142 53.010 52.037 -0.281 0.000 0.627 160 A CB -0.310 18.492 19.000 -0.329 0.000 0.815 160 A HN 0.354 nan 8.150 nan 0.000 0.443 161 L N -1.029 119.989 121.223 -0.342 0.000 2.131 161 L HA -0.071 4.255 4.340 -0.022 0.000 0.206 161 L C 3.027 179.630 176.870 -0.446 0.000 1.087 161 L CA 0.791 55.431 54.840 -0.332 0.000 0.767 161 L CB -0.556 41.356 42.059 -0.244 0.000 0.917 161 L HN 0.402 nan 8.230 nan 0.000 0.441 162 A N 0.335 122.805 122.820 -0.582 0.000 1.978 162 A HA -0.166 4.141 4.320 -0.022 0.000 0.220 162 A C 2.158 179.521 177.584 -0.368 0.000 1.170 162 A CA 2.040 53.710 52.037 -0.610 0.000 0.636 162 A CB -0.748 17.745 19.000 -0.844 0.000 0.810 162 A HN 0.365 nan 8.150 nan 0.000 0.448 163 V N -3.685 116.076 119.914 -0.254 0.000 3.506 163 V HA 0.066 4.173 4.120 -0.022 0.000 0.263 163 V C 1.739 177.754 176.094 -0.133 0.000 1.203 163 V CA 1.090 63.290 62.300 -0.167 0.000 1.133 163 V CB -0.459 31.300 31.823 -0.108 0.000 0.802 163 V HN 0.396 nan 8.190 nan 0.000 0.459 164 K N 1.619 121.936 120.400 -0.140 0.000 2.001 164 K HA -0.093 4.214 4.320 -0.022 0.000 0.214 164 K C 0.079 176.661 176.600 -0.030 0.000 1.050 164 K CA 2.278 58.520 56.287 -0.075 0.000 0.934 164 K CB -1.546 30.931 32.500 -0.040 0.000 0.718 164 K HN 0.497 nan 8.250 nan 0.000 0.443 165 P HA -0.157 nan 4.420 nan 0.000 0.219 165 P C 1.307 178.599 177.300 -0.014 0.000 1.146 165 P CA 1.536 64.652 63.100 0.027 0.000 0.808 165 P CB -0.089 31.657 31.700 0.077 0.000 0.779 166 S N -0.750 114.921 115.700 -0.047 0.000 2.399 166 S HA 0.002 4.458 4.470 -0.022 0.000 0.231 166 S C 1.911 176.481 174.600 -0.049 0.000 1.022 166 S CA 1.509 59.675 58.200 -0.056 0.000 0.983 166 S CB -1.524 61.625 63.200 -0.085 0.000 0.803 166 S HN 0.341 nan 8.310 nan 0.000 0.480 167 G N 0.377 109.148 108.800 -0.048 0.000 2.194 167 G HA2 -0.188 3.759 3.960 -0.022 0.000 0.236 167 G HA3 -0.188 3.759 3.960 -0.022 0.000 0.236 167 G C -0.066 174.801 174.900 -0.055 0.000 0.987 167 G CA 0.202 45.275 45.100 -0.044 0.000 0.635 167 G HN 0.567 nan 8.290 nan 0.000 0.520 168 L N 1.851 123.030 121.223 -0.072 0.000 2.360 168 L HA 0.644 4.970 4.340 -0.022 0.000 0.271 168 L C 1.413 178.235 176.870 -0.080 0.000 1.057 168 L CA -0.408 54.382 54.840 -0.083 0.000 0.803 168 L CB 1.595 43.587 42.059 -0.111 0.000 1.207 168 L HN 0.381 nan 8.230 nan 0.000 0.445 169 S N 0.426 116.084 115.700 -0.071 0.000 2.573 169 S HA -0.007 4.449 4.470 -0.022 0.000 0.277 169 S C 0.909 175.477 174.600 -0.052 0.000 1.346 169 S CA -0.332 57.840 58.200 -0.048 0.000 1.034 169 S CB 0.398 63.573 63.200 -0.041 0.000 0.879 169 S HN 0.561 nan 8.310 nan 0.000 0.528 170 F N 1.480 121.337 119.950 -0.155 0.000 2.065 170 F HA -0.165 4.349 4.527 -0.023 0.000 0.298 170 F C 2.489 178.174 175.800 -0.193 0.000 1.112 170 F CA 2.405 60.297 58.000 -0.179 0.000 1.212 170 F CB -0.510 38.384 39.000 -0.176 0.000 0.975 170 F HN 0.950 nan 8.300 nan 0.000 0.476 171 E N -0.461 119.687 120.200 -0.086 0.000 2.070 171 E HA -0.346 3.990 4.350 -0.022 0.000 0.197 171 E C 2.236 178.674 176.600 -0.270 0.000 1.004 171 E CA 1.610 57.905 56.400 -0.175 0.000 0.805 171 E CB -0.275 29.401 29.700 -0.040 0.000 0.744 171 E HN 0.418 nan 8.360 nan 0.000 0.451 172 Q N 0.232 119.914 119.800 -0.195 0.000 2.079 172 Q HA -0.071 4.256 4.340 -0.022 0.000 0.200 172 Q C 1.815 177.663 176.000 -0.253 0.000 0.974 172 Q CA 1.827 57.520 55.803 -0.184 0.000 0.840 172 Q CB -0.461 28.205 28.738 -0.119 0.000 0.898 172 Q HN 0.357 nan 8.270 nan 0.000 0.430 173 A N -0.073 122.567 122.820 -0.300 0.000 1.883 173 A HA -0.217 4.089 4.320 -0.022 0.000 0.217 173 A C 2.091 179.397 177.584 -0.464 0.000 1.186 173 A CA 1.961 53.796 52.037 -0.337 0.000 0.624 173 A CB -0.664 18.137 19.000 -0.333 0.000 0.822 173 A HN 0.494 nan 8.150 nan 0.000 0.444 174 M N -0.842 118.338 119.600 -0.701 0.000 2.086 174 M HA -0.170 4.297 4.480 -0.022 0.000 0.261 174 M C 2.197 177.913 176.300 -0.973 0.000 1.067 174 M CA 2.402 57.144 55.300 -0.930 0.000 1.116 174 M CB -0.525 31.341 32.600 -1.225 0.000 1.348 174 M HN 0.465 nan 8.290 nan 0.000 0.407 175 Q N -0.421 118.939 119.800 -0.735 0.000 2.002 175 Q HA -0.168 4.158 4.340 -0.022 0.000 0.204 175 Q C 1.989 177.839 176.000 -0.250 0.000 0.988 175 Q CA 3.284 58.841 55.803 -0.409 0.000 0.843 175 Q CB -0.835 27.788 28.738 -0.192 0.000 0.908 175 Q HN 0.723 nan 8.270 nan 0.000 0.420 176 T N -2.446 111.973 114.554 -0.225 0.000 2.904 176 T HA -0.002 4.334 4.350 -0.022 0.000 0.267 176 T C 1.716 176.338 174.700 -0.130 0.000 1.059 176 T CA 1.071 63.085 62.100 -0.144 0.000 1.137 176 T CB -0.117 68.677 68.868 -0.123 0.000 0.879 176 T HN 0.275 nan 8.240 nan 0.000 0.467 177 R N -0.126 120.266 120.500 -0.179 0.000 2.237 177 R HA 0.368 4.695 4.340 -0.022 0.000 0.195 177 R C 1.708 177.958 176.300 -0.083 0.000 0.956 177 R CA 0.299 56.324 56.100 -0.125 0.000 1.029 177 R CB 0.382 30.598 30.300 -0.141 0.000 0.972 177 R HN 0.303 nan 8.270 nan 0.000 0.493 178 V N -1.000 118.834 119.914 -0.133 0.000 3.054 178 V HA 0.032 4.138 4.120 -0.022 0.000 0.227 178 V C 1.393 177.581 176.094 0.156 0.000 1.252 178 V CA 0.478 62.787 62.300 0.016 0.000 1.279 178 V CB -0.260 31.555 31.823 -0.013 0.000 1.118 178 V HN -0.014 nan 8.190 nan 0.000 0.504 179 F N 1.467 121.348 119.950 -0.114 0.000 2.051 179 F HA -0.125 4.388 4.527 -0.023 0.000 0.296 179 F C 2.621 178.344 175.800 -0.129 0.000 1.122 179 F CA 1.462 59.362 58.000 -0.166 0.000 1.201 179 F CB -1.316 37.503 39.000 -0.301 0.000 0.978 179 F HN 0.170 nan 8.300 nan 0.000 0.472 180 Q N 0.000 119.843 119.800 0.071 0.000 2.014 180 Q HA -0.199 4.128 4.340 -0.022 0.000 0.207 180 Q C -0.226 175.782 176.000 0.013 0.000 0.993 180 Q CA 2.333 58.137 55.803 0.001 0.000 0.850 180 Q CB -1.607 27.113 28.738 -0.030 0.000 0.916 180 Q HN 0.240 nan 8.270 nan 0.000 0.417 181 P HA -0.174 nan 4.420 nan 0.000 0.216 181 P C 0.673 178.004 177.300 0.052 0.000 1.150 181 P CA 1.314 64.433 63.100 0.031 0.000 0.843 181 P CB 0.016 31.738 31.700 0.036 0.000 0.787 182 L N -1.648 119.631 121.223 0.094 0.000 2.592 182 L HA 0.148 4.475 4.340 -0.022 0.000 0.227 182 L C 0.392 177.305 176.870 0.072 0.000 1.127 182 L CA 0.097 55.005 54.840 0.113 0.000 0.884 182 L CB -0.637 41.558 42.059 0.227 0.000 1.065 182 L HN -0.047 nan 8.230 nan 0.000 0.457 183 K N 0.820 121.238 120.400 0.030 0.000 3.125 183 K HA -0.166 4.141 4.320 -0.022 0.000 0.268 183 K C -0.304 176.269 176.600 -0.046 0.000 1.078 183 K CA 0.353 56.632 56.287 -0.014 0.000 0.775 183 K CB -1.818 30.680 32.500 -0.003 0.000 1.253 183 K HN 0.320 nan 8.250 nan 0.000 0.486 184 L N 1.283 122.456 121.223 -0.084 0.000 2.422 184 L HA 0.140 4.466 4.340 -0.022 0.000 0.256 184 L C 0.989 177.602 176.870 -0.428 0.000 1.202 184 L CA -0.464 54.243 54.840 -0.221 0.000 1.119 184 L CB 0.062 41.954 42.059 -0.278 0.000 1.383 184 L HN 0.184 nan 8.230 nan 0.000 0.411 185 N N -0.086 118.383 118.700 -0.385 0.000 2.398 185 N HA -0.015 4.712 4.740 -0.022 0.000 0.188 185 N C 0.402 175.316 175.510 -0.993 0.000 1.122 185 N CA 0.571 53.261 53.050 -0.601 0.000 0.866 185 N CB 0.244 38.456 38.487 -0.458 0.000 0.970 185 N HN 0.570 nan 8.380 nan 0.000 0.462 186 H N -1.277 117.476 119.070 -0.528 0.000 2.562 186 H HA 0.323 4.865 4.556 -0.023 0.000 0.249 186 H C -0.634 174.252 175.328 -0.737 0.000 1.195 186 H CA -0.130 55.667 56.048 -0.418 0.000 0.938 186 H CB 0.500 30.222 29.762 -0.066 0.000 1.891 186 H HN -0.186 nan 8.280 nan 0.000 0.595 187 T N 0.511 114.269 114.554 -1.326 0.000 2.841 187 T HA 0.335 4.672 4.350 -0.022 0.000 0.285 187 T C -1.140 172.663 174.700 -1.494 0.000 0.991 187 T CA -0.644 60.698 62.100 -1.263 0.000 0.966 187 T CB 1.053 69.076 68.868 -1.409 0.000 0.962 187 T HN 0.270 nan 8.240 nan 0.000 0.438 188 W N 2.061 123.083 121.300 -0.463 0.000 3.022 188 W HA 0.574 5.222 4.660 -0.020 0.000 0.335 188 W C 0.556 176.950 176.519 -0.207 0.000 1.133 188 W CA -0.864 56.322 57.345 -0.265 0.000 1.219 188 W CB 0.941 30.237 29.460 -0.273 0.000 1.409 188 W HN 0.486 nan 8.180 nan 0.000 0.507 189 I N 1.565 122.219 120.570 0.140 0.000 2.585 189 I HA -0.043 4.113 4.170 -0.022 0.000 0.254 189 I C 0.304 176.421 176.117 -0.000 0.000 1.129 189 I CA 0.834 62.160 61.300 0.044 0.000 1.455 189 I CB -0.030 38.005 38.000 0.057 0.000 1.111 189 I HN 0.319 nan 8.210 nan 0.000 0.433 190 N N 1.236 119.953 118.700 0.029 0.000 2.443 190 N HA 0.250 4.977 4.740 -0.022 0.000 0.269 190 N C -0.841 174.576 175.510 -0.155 0.000 0.985 190 N CA -0.278 52.735 53.050 -0.061 0.000 0.921 190 N CB 2.799 41.257 38.487 -0.049 0.000 1.195 190 N HN -0.210 nan 8.380 nan 0.000 0.492 191 V N 4.140 123.864 119.914 -0.318 0.000 2.446 191 V HA 0.122 4.229 4.120 -0.022 0.000 0.276 191 V C -1.732 174.055 176.094 -0.512 0.000 1.030 191 V CA -0.895 61.054 62.300 -0.585 0.000 1.033 191 V CB 0.013 31.391 31.823 -0.741 0.000 0.993 191 V HN 0.491 nan 8.190 nan 0.000 0.477 192 P HA 0.259 nan 4.420 nan 0.000 0.274 192 P C -2.092 174.998 177.300 -0.350 0.000 1.231 192 P CA -1.732 61.080 63.100 -0.480 0.000 0.790 192 P CB 0.164 31.505 31.700 -0.599 0.000 0.951 193 P HA -0.263 nan 4.420 nan 0.000 0.216 193 P C 1.286 178.502 177.300 -0.140 0.000 1.154 193 P CA 2.193 65.210 63.100 -0.139 0.000 0.865 193 P CB -0.420 31.224 31.700 -0.093 0.000 0.789 194 A N -0.120 122.600 122.820 -0.166 0.000 1.978 194 A HA -0.201 4.106 4.320 -0.022 0.000 0.220 194 A C 1.842 179.340 177.584 -0.143 0.000 1.170 194 A CA 1.587 53.545 52.037 -0.132 0.000 0.636 194 A CB -0.785 18.140 19.000 -0.126 0.000 0.810 194 A HN 0.153 nan 8.150 nan 0.000 0.448 195 E N -0.324 119.725 120.200 -0.251 0.000 2.474 195 E HA 0.025 4.362 4.350 -0.022 0.000 0.195 195 E C 1.185 177.690 176.600 -0.159 0.000 1.039 195 E CA 0.151 56.412 56.400 -0.232 0.000 0.881 195 E CB -0.134 29.285 29.700 -0.469 0.000 0.970 195 E HN 0.759 nan 8.360 nan 0.000 0.486 196 E N 1.404 121.532 120.200 -0.119 0.000 2.204 196 E HA -0.194 4.143 4.350 -0.022 0.000 0.195 196 E C 1.874 178.488 176.600 0.023 0.000 0.990 196 E CA 1.074 57.460 56.400 -0.022 0.000 0.821 196 E CB -0.138 29.557 29.700 -0.008 0.000 0.750 196 E HN 0.304 nan 8.360 nan 0.000 0.477 197 K N 0.635 121.040 120.400 0.009 0.000 2.147 197 K HA -0.100 4.206 4.320 -0.022 0.000 0.205 197 K C 1.442 178.065 176.600 0.039 0.000 1.049 197 K CA 1.330 57.636 56.287 0.032 0.000 0.936 197 K CB -0.031 32.482 32.500 0.021 0.000 0.722 197 K HN 0.005 nan 8.250 nan 0.000 0.446 198 N N -0.230 118.485 118.700 0.024 0.000 2.392 198 N HA -0.077 4.649 4.740 -0.022 0.000 0.177 198 N C -0.381 175.161 175.510 0.054 0.000 1.066 198 N CA 0.180 53.246 53.050 0.027 0.000 0.895 198 N CB 0.061 38.555 38.487 0.012 0.000 0.988 198 N HN 0.157 nan 8.380 nan 0.000 0.457 199 Y N 3.224 123.445 120.300 -0.133 0.000 2.584 199 Y HA 0.312 4.851 4.550 -0.018 0.000 0.351 199 Y C 0.268 176.075 175.900 -0.156 0.000 1.030 199 Y CA -1.663 56.316 58.100 -0.202 0.000 1.332 199 Y CB -0.564 37.710 38.460 -0.311 0.000 1.148 199 Y HN -0.043 nan 8.280 nan 0.000 0.528 200 A N 6.232 129.094 122.820 0.069 0.000 2.483 200 A HA 0.118 4.425 4.320 -0.022 0.000 0.238 200 A C -0.547 177.057 177.584 0.033 0.000 1.070 200 A CA -0.349 51.712 52.037 0.039 0.000 0.770 200 A CB 0.086 19.061 19.000 -0.041 0.000 1.008 200 A HN 0.873 nan 8.150 nan 0.000 0.497 201 W N 0.806 122.132 121.300 0.042 0.000 2.261 201 W HA 0.469 5.125 4.660 -0.006 0.000 0.323 201 W C 0.959 177.230 176.519 -0.414 0.000 1.243 201 W CA 0.573 57.761 57.345 -0.261 0.000 1.210 201 W CB 1.015 30.154 29.460 -0.535 0.000 1.149 201 W HN 0.930 nan 8.180 nan 0.000 0.562 202 G N 1.696 110.342 108.800 -0.257 0.000 2.476 202 G HA2 0.427 4.373 3.960 -0.022 0.000 0.269 202 G HA3 0.427 4.373 3.960 -0.022 0.000 0.269 202 G C -2.012 172.501 174.900 -0.645 0.000 1.195 202 G CA -0.475 44.189 45.100 -0.727 0.000 0.843 202 G HN 0.432 nan 8.290 nan 0.000 0.545 203 Y N 0.041 120.265 120.300 -0.126 0.000 2.331 203 Y HA 0.518 5.053 4.550 -0.026 0.000 0.334 203 Y C 0.537 176.431 175.900 -0.010 0.000 0.960 203 Y CA -0.778 57.297 58.100 -0.040 0.000 1.130 203 Y CB 2.061 40.500 38.460 -0.035 0.000 1.164 203 Y HN 0.459 nan 8.280 nan 0.000 0.458 204 R N 3.116 123.673 120.500 0.096 0.000 2.451 204 R HA 0.256 4.582 4.340 -0.022 0.000 0.307 204 R C -0.535 175.807 176.300 0.071 0.000 0.965 204 R CA -0.320 55.830 56.100 0.083 0.000 0.865 204 R CB 0.717 31.056 30.300 0.066 0.000 1.174 204 R HN 0.849 nan 8.270 nan 0.000 0.455 205 E N 2.615 122.856 120.200 0.068 0.000 2.539 205 E HA -0.249 4.088 4.350 -0.022 0.000 0.253 205 E C 0.456 177.086 176.600 0.050 0.000 1.145 205 E CA 1.130 57.559 56.400 0.048 0.000 0.738 205 E CB -1.387 28.333 29.700 0.033 0.000 1.308 205 E HN 1.190 nan 8.360 nan 0.000 0.409 206 G N -0.109 108.742 108.800 0.084 0.000 2.162 206 G HA2 -0.352 3.595 3.960 -0.022 0.000 0.260 206 G HA3 -0.352 3.595 3.960 -0.022 0.000 0.260 206 G C 0.130 175.105 174.900 0.125 0.000 0.976 206 G CA 0.937 46.091 45.100 0.090 0.000 0.655 206 G HN 0.290 nan 8.290 nan 0.000 0.533 207 K N 0.348 120.808 120.400 0.099 0.000 2.182 207 K HA 0.703 5.010 4.320 -0.022 0.000 0.262 207 K C 0.367 176.915 176.600 -0.087 0.000 0.957 207 K CA -0.139 56.153 56.287 0.009 0.000 0.842 207 K CB 2.047 34.527 32.500 -0.033 0.000 1.099 207 K HN 0.470 nan 8.250 nan 0.000 0.438 208 A N 2.322 124.972 122.820 -0.283 0.000 2.454 208 A HA 0.381 4.688 4.320 -0.022 0.000 0.260 208 A C 0.080 177.458 177.584 -0.343 0.000 1.106 208 A CA -0.360 51.291 52.037 -0.643 0.000 0.780 208 A CB -0.149 18.239 19.000 -1.020 0.000 1.044 208 A HN 0.547 nan 8.150 nan 0.000 0.498 209 V N 0.965 120.819 119.914 -0.101 0.000 3.049 209 V HA 0.703 4.810 4.120 -0.022 0.000 0.309 209 V C -0.705 175.521 176.094 0.220 0.000 1.148 209 V CA -0.839 61.525 62.300 0.107 0.000 0.990 209 V CB 1.266 33.134 31.823 0.074 0.000 1.039 209 V HN 0.975 nan 8.190 nan 0.000 0.430 210 H N 0.482 119.704 119.070 0.253 0.000 2.731 210 H HA 0.692 5.237 4.556 -0.018 0.000 0.368 210 H C -0.529 174.900 175.328 0.169 0.000 1.168 210 H CA -0.971 55.157 56.048 0.134 0.000 1.181 210 H CB 2.315 32.014 29.762 -0.104 0.000 1.743 210 H HN 0.801 nan 8.280 nan 0.000 0.547 211 V N 2.166 122.270 119.914 0.318 0.000 2.673 211 V HA -0.001 4.105 4.120 -0.022 0.000 0.303 211 V C -0.177 176.042 176.094 0.208 0.000 1.046 211 V CA 0.335 62.782 62.300 0.244 0.000 1.126 211 V CB 0.756 32.724 31.823 0.242 0.000 0.934 211 V HN 0.731 nan 8.190 nan 0.000 0.487 212 S N 7.582 123.393 115.700 0.184 0.000 2.586 212 S HA 0.480 4.937 4.470 -0.022 0.000 0.274 212 S C -2.298 172.396 174.600 0.157 0.000 1.281 212 S CA -0.676 57.612 58.200 0.147 0.000 1.035 212 S CB 1.129 64.396 63.200 0.112 0.000 0.962 212 S HN 0.843 nan 8.310 nan 0.000 0.512 213 P HA 0.448 nan 4.420 nan 0.000 0.269 213 P C -0.128 177.223 177.300 0.085 0.000 1.209 213 P CA -0.096 63.048 63.100 0.075 0.000 0.776 213 P CB 0.434 32.158 31.700 0.040 0.000 0.876 214 G N 0.038 108.880 108.800 0.070 0.000 2.646 214 G HA2 0.541 4.488 3.960 -0.022 0.000 0.291 214 G HA3 0.541 4.488 3.960 -0.022 0.000 0.291 214 G C -1.324 173.582 174.900 0.010 0.000 1.445 214 G CA -0.444 44.697 45.100 0.069 0.000 0.814 214 G HN 0.523 nan 8.290 nan 0.000 0.495 215 A N 0.266 123.084 122.820 -0.003 0.000 2.567 215 A HA 0.473 4.779 4.320 -0.022 0.000 0.240 215 A C 1.442 179.002 177.584 -0.040 0.000 1.053 215 A CA 0.836 52.859 52.037 -0.025 0.000 0.755 215 A CB -0.549 18.440 19.000 -0.018 0.000 0.978 215 A HN 1.791 nan 8.150 nan 0.000 0.507 216 L N 0.518 121.681 121.223 -0.100 0.000 3.843 216 L HA -0.315 4.011 4.340 -0.022 0.000 0.411 216 L C 1.084 177.773 176.870 -0.302 0.000 1.205 216 L CA 0.645 55.379 54.840 -0.177 0.000 0.945 216 L CB -1.842 40.172 42.059 -0.076 0.000 1.929 216 L HN 1.008 nan 8.230 nan 0.000 0.934 217 D N 0.115 120.280 120.400 -0.393 0.000 2.123 217 D HA -0.098 4.529 4.640 -0.022 0.000 0.200 217 D C 1.970 177.853 176.300 -0.695 0.000 0.976 217 D CA 1.291 54.773 54.000 -0.864 0.000 0.831 217 D CB -0.081 40.328 40.800 -0.651 0.000 0.974 217 D HN 0.423 nan 8.370 nan 0.000 0.469 218 A N 0.919 123.498 122.820 -0.401 0.000 1.883 218 A HA -0.234 4.073 4.320 -0.022 0.000 0.217 218 A C 2.123 179.529 177.584 -0.298 0.000 1.186 218 A CA 1.993 53.888 52.037 -0.238 0.000 0.624 218 A CB -0.767 18.195 19.000 -0.064 0.000 0.822 218 A HN 0.209 nan 8.150 nan 0.000 0.444 219 E N -0.623 119.187 120.200 -0.650 0.000 2.204 219 E HA 0.112 4.448 4.350 -0.022 0.000 0.194 219 E C 1.868 178.330 176.600 -0.231 0.000 0.989 219 E CA 1.207 57.158 56.400 -0.747 0.000 0.824 219 E CB -0.157 29.048 29.700 -0.824 0.000 0.756 219 E HN 0.624 nan 8.360 nan 0.000 0.477 220 A N -0.542 122.157 122.820 -0.201 0.000 1.999 220 A HA 0.130 4.436 4.320 -0.022 0.000 0.200 220 A C 0.942 178.611 177.584 0.143 0.000 1.363 220 A CA 0.468 52.513 52.037 0.014 0.000 0.844 220 A CB 0.088 19.161 19.000 0.122 0.000 0.954 220 A HN 0.366 nan 8.150 nan 0.000 0.481 221 Y N -3.459 116.855 120.300 0.023 0.000 2.888 221 Y HA 0.520 5.056 4.550 -0.023 0.000 0.260 221 Y C 0.943 176.858 175.900 0.026 0.000 1.113 221 Y CA -0.225 57.903 58.100 0.046 0.000 1.237 221 Y CB -0.276 38.217 38.460 0.055 0.000 1.307 221 Y HN 0.048 nan 8.280 nan 0.000 0.580 222 G N 0.694 109.387 108.800 -0.178 0.000 3.126 222 G HA2 0.331 4.277 3.960 -0.022 0.000 0.224 222 G HA3 0.331 4.277 3.960 -0.022 0.000 0.224 222 G C -0.258 174.589 174.900 -0.088 0.000 1.142 222 G CA 0.050 45.058 45.100 -0.154 0.000 0.759 222 G HN 0.114 nan 8.290 nan 0.000 0.550 223 V N 0.700 120.570 119.914 -0.073 0.000 2.649 223 V HA 0.409 4.516 4.120 -0.022 0.000 0.292 223 V C -0.253 175.748 176.094 -0.154 0.000 1.055 223 V CA -0.276 61.937 62.300 -0.146 0.000 1.023 223 V CB 1.451 33.107 31.823 -0.278 0.000 0.992 223 V HN 0.160 nan 8.190 nan 0.000 0.480 224 K N 2.455 122.737 120.400 -0.197 0.000 2.316 224 K HA 0.794 5.101 4.320 -0.022 0.000 0.251 224 K C -0.633 175.865 176.600 -0.170 0.000 0.934 224 K CA -0.222 55.952 56.287 -0.189 0.000 0.802 224 K CB 2.059 34.364 32.500 -0.324 0.000 1.171 224 K HN 0.674 nan 8.250 nan 0.000 0.426 225 S N 0.046 115.704 115.700 -0.070 0.000 2.588 225 S HA 0.579 5.035 4.470 -0.022 0.000 0.269 225 S C -1.260 173.407 174.600 0.110 0.000 1.157 225 S CA -0.755 57.407 58.200 -0.063 0.000 0.824 225 S CB 1.028 64.150 63.200 -0.131 0.000 1.126 225 S HN 0.680 nan 8.310 nan 0.000 0.464 226 T N 0.449 115.058 114.554 0.091 0.000 2.927 226 T HA 0.502 4.838 4.350 -0.022 0.000 0.281 226 T C 1.308 176.100 174.700 0.153 0.000 0.998 226 T CA -0.543 61.648 62.100 0.151 0.000 1.019 226 T CB 0.805 69.700 68.868 0.045 0.000 1.061 226 T HN 0.443 nan 8.240 nan 0.000 0.518 227 I N 0.894 121.567 120.570 0.171 0.000 2.361 227 I HA -0.087 4.070 4.170 -0.022 0.000 0.251 227 I C 2.358 178.579 176.117 0.174 0.000 1.133 227 I CA 1.516 62.923 61.300 0.180 0.000 1.413 227 I CB -0.524 37.598 38.000 0.204 0.000 1.073 227 I HN 0.815 nan 8.210 nan 0.000 0.424 228 E N -0.084 120.098 120.200 -0.029 0.000 2.047 228 E HA -0.224 4.113 4.350 -0.022 0.000 0.191 228 E C 1.719 178.390 176.600 0.117 0.000 0.987 228 E CA 1.467 57.852 56.400 -0.026 0.000 0.799 228 E CB -0.223 29.349 29.700 -0.214 0.000 0.752 228 E HN 0.486 nan 8.360 nan 0.000 0.449 229 D N 0.213 120.657 120.400 0.074 0.000 2.144 229 D HA -0.112 4.515 4.640 -0.022 0.000 0.200 229 D C 1.848 178.250 176.300 0.169 0.000 0.978 229 D CA 0.892 54.936 54.000 0.074 0.000 0.833 229 D CB -0.018 40.757 40.800 -0.042 0.000 0.961 229 D HN 0.060 nan 8.370 nan 0.000 0.470 230 M N 0.264 119.983 119.600 0.198 0.000 2.229 230 M HA 0.000 4.467 4.480 -0.022 0.000 0.264 230 M C 2.188 178.665 176.300 0.295 0.000 1.063 230 M CA 0.643 56.119 55.300 0.293 0.000 1.114 230 M CB -1.016 31.743 32.600 0.265 0.000 1.387 230 M HN -0.023 nan 8.290 nan 0.000 0.420 231 A N -0.091 122.882 122.820 0.254 0.000 1.877 231 A HA -0.190 4.117 4.320 -0.022 0.000 0.216 231 A C 2.352 180.008 177.584 0.119 0.000 1.186 231 A CA 1.866 54.014 52.037 0.183 0.000 0.620 231 A CB -0.703 18.437 19.000 0.233 0.000 0.822 231 A HN 0.454 nan 8.150 nan 0.000 0.443 232 R N -1.318 119.275 120.500 0.155 0.000 2.105 232 R HA -0.187 4.139 4.340 -0.022 0.000 0.239 232 R C 2.121 178.523 176.300 0.169 0.000 1.135 232 R CA 1.692 57.865 56.100 0.122 0.000 0.967 232 R CB -0.376 30.000 30.300 0.126 0.000 0.861 232 R HN 0.832 nan 8.270 nan 0.000 0.442 233 W N 0.191 121.502 121.300 0.018 0.000 2.381 233 W HA -0.183 4.464 4.660 -0.022 0.000 0.301 233 W C 1.461 177.912 176.519 -0.114 0.000 1.205 233 W CA 1.183 58.526 57.345 -0.004 0.000 1.285 233 W CB -0.050 29.445 29.460 0.059 0.000 1.133 233 W HN -0.022 nan 8.180 nan 0.000 0.521 234 V N 1.061 120.893 119.914 -0.136 0.000 2.295 234 V HA -0.349 3.757 4.120 -0.022 0.000 0.246 234 V C 2.367 178.108 176.094 -0.589 0.000 1.049 234 V CA 2.448 64.459 62.300 -0.482 0.000 1.024 234 V CB -1.169 30.515 31.823 -0.230 0.000 0.648 234 V HN 0.164 nan 8.190 nan 0.000 0.447 235 Q N 0.494 120.106 119.800 -0.312 0.000 2.096 235 Q HA -0.168 4.158 4.340 -0.022 0.000 0.204 235 Q C 2.316 178.132 176.000 -0.305 0.000 0.982 235 Q CA 2.337 57.977 55.803 -0.271 0.000 0.850 235 Q CB -0.513 28.138 28.738 -0.145 0.000 0.901 235 Q HN 0.648 nan 8.270 nan 0.000 0.422 236 S N 0.520 116.048 115.700 -0.287 0.000 2.356 236 S HA -0.091 4.365 4.470 -0.022 0.000 0.223 236 S C 1.596 175.936 174.600 -0.434 0.000 1.032 236 S CA 1.280 59.314 58.200 -0.276 0.000 1.005 236 S CB -0.373 62.730 63.200 -0.163 0.000 0.867 236 S HN 0.509 nan 8.310 nan 0.000 0.449 237 N N 1.112 119.377 118.700 -0.725 0.000 2.331 237 N HA 0.093 4.820 4.740 -0.022 0.000 0.180 237 N C 1.644 176.690 175.510 -0.773 0.000 1.019 237 N CA 0.555 53.103 53.050 -0.836 0.000 0.881 237 N CB -0.179 37.559 38.487 -1.247 0.000 0.972 237 N HN 0.324 nan 8.380 nan 0.000 0.435 238 L N 0.542 121.283 121.223 -0.802 0.000 2.056 238 L HA -0.049 4.277 4.340 -0.022 0.000 0.207 238 L C 0.882 177.596 176.870 -0.259 0.000 1.078 238 L CA 1.175 55.739 54.840 -0.460 0.000 0.749 238 L CB 0.082 41.905 42.059 -0.393 0.000 0.901 238 L HN -0.065 nan 8.230 nan 0.000 0.433 239 K N -0.706 119.544 120.400 -0.250 0.000 2.877 239 K HA 0.187 4.493 4.320 -0.022 0.000 0.176 239 K C -1.823 174.686 176.600 -0.151 0.000 1.075 239 K CA -1.231 54.955 56.287 -0.167 0.000 0.939 239 K CB 1.185 33.600 32.500 -0.141 0.000 1.237 239 K HN -0.094 nan 8.250 nan 0.000 0.607 240 P HA -0.154 nan 4.420 nan 0.000 0.220 240 P C 0.917 178.171 177.300 -0.076 0.000 1.148 240 P CA 0.953 63.983 63.100 -0.117 0.000 0.803 240 P CB 0.255 31.891 31.700 -0.106 0.000 0.782 241 L N -0.609 120.571 121.223 -0.071 0.000 2.465 241 L HA -0.046 4.280 4.340 -0.022 0.000 0.224 241 L C 1.649 178.490 176.870 -0.049 0.000 1.145 241 L CA 0.942 55.751 54.840 -0.052 0.000 0.834 241 L CB -0.934 41.096 42.059 -0.049 0.000 0.944 241 L HN -0.109 nan 8.230 nan 0.000 0.451 242 D N 0.293 120.657 120.400 -0.059 0.000 2.347 242 D HA 0.087 4.713 4.640 -0.022 0.000 0.215 242 D C 0.793 177.069 176.300 -0.040 0.000 0.976 242 D CA 0.577 54.546 54.000 -0.052 0.000 0.884 242 D CB 0.105 40.868 40.800 -0.063 0.000 0.915 242 D HN 0.221 nan 8.370 nan 0.000 0.526 243 I N 1.516 122.063 120.570 -0.038 0.000 2.471 243 I HA -0.000 4.156 4.170 -0.022 0.000 0.286 243 I C 1.233 177.341 176.117 -0.014 0.000 1.079 243 I CA -0.378 60.908 61.300 -0.022 0.000 1.398 243 I CB 0.964 38.954 38.000 -0.017 0.000 1.403 243 I HN -0.163 nan 8.210 nan 0.000 0.530 244 N N 4.037 122.732 118.700 -0.009 0.000 2.216 244 N HA -0.087 4.640 4.740 -0.022 0.000 0.183 244 N C 0.157 175.665 175.510 -0.004 0.000 1.017 244 N CA 0.870 53.915 53.050 -0.008 0.000 0.861 244 N CB -0.076 38.406 38.487 -0.007 0.000 0.986 244 N HN 0.549 nan 8.380 nan 0.000 0.428 245 E N 1.174 121.375 120.200 0.001 0.000 2.166 245 E HA 0.001 4.338 4.350 -0.022 0.000 0.279 245 E C 1.139 177.741 176.600 0.004 0.000 1.095 245 E CA -0.096 56.305 56.400 0.003 0.000 0.888 245 E CB 0.914 30.618 29.700 0.008 0.000 1.041 245 E HN 0.340 nan 8.360 nan 0.000 0.414 246 K N 1.817 122.218 120.400 0.001 0.000 2.097 246 K HA -0.188 4.118 4.320 -0.022 0.000 0.206 246 K C 1.527 178.131 176.600 0.007 0.000 1.049 246 K CA 1.872 58.160 56.287 0.001 0.000 0.933 246 K CB -0.189 32.311 32.500 -0.001 0.000 0.717 246 K HN 0.489 nan 8.250 nan 0.000 0.442 247 T N -0.820 113.740 114.554 0.009 0.000 2.951 247 T HA -0.052 4.284 4.350 -0.022 0.000 0.268 247 T C 1.816 176.532 174.700 0.026 0.000 1.073 247 T CA 0.654 62.763 62.100 0.015 0.000 1.134 247 T CB -0.169 68.704 68.868 0.008 0.000 0.884 247 T HN 0.176 nan 8.240 nan 0.000 0.479 248 L N 1.386 122.626 121.223 0.028 0.000 2.023 248 L HA 0.089 4.416 4.340 -0.022 0.000 0.205 248 L C 2.888 179.784 176.870 0.044 0.000 1.073 248 L CA 1.979 56.848 54.840 0.048 0.000 0.745 248 L CB -1.044 41.049 42.059 0.055 0.000 0.900 248 L HN 0.402 nan 8.230 nan 0.000 0.435 249 Q N -0.921 118.891 119.800 0.021 0.000 2.112 249 Q HA -0.306 4.020 4.340 -0.022 0.000 0.206 249 Q C 2.127 178.132 176.000 0.009 0.000 0.987 249 Q CA 2.389 58.194 55.803 0.002 0.000 0.858 249 Q CB -0.193 28.541 28.738 -0.008 0.000 0.905 249 Q HN 0.676 nan 8.270 nan 0.000 0.420 250 Q N -0.793 119.018 119.800 0.019 0.000 2.123 250 Q HA -0.061 4.266 4.340 -0.022 0.000 0.199 250 Q C 2.105 178.136 176.000 0.051 0.000 0.966 250 Q CA 1.005 56.824 55.803 0.027 0.000 0.845 250 Q CB -0.138 28.615 28.738 0.025 0.000 0.907 250 Q HN 0.596 nan 8.270 nan 0.000 0.439 251 G N 1.117 109.956 108.800 0.065 0.000 2.422 251 G HA2 -0.229 3.717 3.960 -0.022 0.000 0.218 251 G HA3 -0.229 3.717 3.960 -0.022 0.000 0.218 251 G C 1.413 176.388 174.900 0.125 0.000 1.146 251 G CA 0.541 45.701 45.100 0.100 0.000 0.769 251 G HN 0.209 nan 8.290 nan 0.000 0.547 252 I N 0.242 120.868 120.570 0.092 0.000 2.179 252 I HA -0.240 3.917 4.170 -0.022 0.000 0.242 252 I C 3.056 179.214 176.117 0.069 0.000 1.088 252 I CA 1.362 62.705 61.300 0.072 0.000 1.357 252 I CB -0.305 37.679 38.000 -0.027 0.000 1.051 252 I HN 0.253 nan 8.210 nan 0.000 0.409 253 Q N 0.463 120.286 119.800 0.038 0.000 2.084 253 Q HA -0.172 4.154 4.340 -0.022 0.000 0.202 253 Q C 2.373 178.413 176.000 0.066 0.000 0.978 253 Q CA 1.325 57.144 55.803 0.026 0.000 0.844 253 Q CB -0.153 28.587 28.738 0.003 0.000 0.898 253 Q HN 0.524 nan 8.270 nan 0.000 0.426 254 L N 0.127 121.413 121.223 0.104 0.000 2.083 254 L HA -0.186 4.141 4.340 -0.022 0.000 0.209 254 L C 2.437 179.469 176.870 0.270 0.000 1.083 254 L CA 0.955 55.898 54.840 0.171 0.000 0.752 254 L CB -0.575 41.588 42.059 0.174 0.000 0.899 254 L HN 0.230 nan 8.230 nan 0.000 0.433 255 A N -0.787 122.187 122.820 0.257 0.000 2.014 255 A HA -0.160 4.147 4.320 -0.022 0.000 0.218 255 A C 2.035 179.855 177.584 0.393 0.000 1.163 255 A CA 1.048 53.288 52.037 0.340 0.000 0.652 255 A CB -0.220 19.009 19.000 0.382 0.000 0.808 255 A HN 0.492 nan 8.150 nan 0.000 0.449 256 Q N 0.136 120.090 119.800 0.256 0.000 2.280 256 Q HA 0.194 4.521 4.340 -0.022 0.000 0.201 256 Q C -0.145 175.893 176.000 0.062 0.000 0.890 256 Q CA -0.312 55.581 55.803 0.151 0.000 0.947 256 Q CB 0.394 29.135 28.738 0.005 0.000 1.081 256 Q HN 0.485 nan 8.270 nan 0.000 0.502 257 S N 0.910 116.638 115.700 0.047 0.000 2.603 257 S HA 0.282 4.738 4.470 -0.022 0.000 0.268 257 S C 0.047 174.473 174.600 -0.290 0.000 1.317 257 S CA -0.305 57.775 58.200 -0.201 0.000 1.012 257 S CB 0.652 63.634 63.200 -0.364 0.000 0.926 257 S HN 0.224 nan 8.310 nan 0.000 0.539 258 R N 1.161 121.427 120.500 -0.390 0.000 2.246 258 R HA 0.297 4.624 4.340 -0.022 0.000 0.332 258 R C -0.530 175.573 176.300 -0.329 0.000 0.974 258 R CA -0.205 55.774 56.100 -0.200 0.000 0.837 258 R CB 0.517 30.694 30.300 -0.207 0.000 1.145 258 R HN 0.680 nan 8.270 nan 0.000 0.467 259 Y N 0.496 120.796 120.300 0.000 0.000 2.524 259 Y HA 0.189 4.726 4.550 -0.022 0.000 0.270 259 Y C 0.033 175.601 175.900 -0.553 0.000 1.094 259 Y CA 0.129 58.054 58.100 -0.291 0.000 1.276 259 Y CB 0.628 38.941 38.460 -0.246 0.000 1.130 259 Y HN 0.457 nan 8.280 nan 0.000 0.536 260 W N -0.105 121.366 121.300 0.285 0.000 3.127 260 W HA 0.552 5.199 4.660 -0.022 0.000 0.330 260 W C -0.901 175.734 176.519 0.194 0.000 1.187 260 W CA -0.978 56.493 57.345 0.209 0.000 1.198 260 W CB 1.081 30.647 29.460 0.177 0.000 1.408 260 W HN -0.458 nan 8.180 nan 0.000 0.529 261 Q N 1.404 121.413 119.800 0.349 0.000 2.337 261 Q HA 0.656 4.982 4.340 -0.022 0.000 0.266 261 Q C -1.158 174.874 176.000 0.054 0.000 1.023 261 Q CA -0.438 55.412 55.803 0.078 0.000 0.829 261 Q CB 2.389 31.117 28.738 -0.017 0.000 1.306 261 Q HN 0.454 nan 8.270 nan 0.000 0.449 262 T N 2.456 116.985 114.554 -0.042 0.000 2.937 262 T HA 0.580 4.917 4.350 -0.022 0.000 0.297 262 T C 0.368 175.010 174.700 -0.095 0.000 0.991 262 T CA 0.711 62.787 62.100 -0.041 0.000 0.990 262 T CB 0.752 69.613 68.868 -0.010 0.000 0.991 262 T HN 0.965 nan 8.240 nan 0.000 0.440 263 G N 5.154 113.900 108.800 -0.089 0.000 2.629 263 G HA2 -0.278 3.668 3.960 -0.022 0.000 0.313 263 G HA3 -0.278 3.668 3.960 -0.022 0.000 0.313 263 G C 0.382 175.189 174.900 -0.154 0.000 1.217 263 G CA 0.783 45.824 45.100 -0.098 0.000 0.994 263 G HN 0.698 nan 8.290 nan 0.000 0.549 264 D N 1.200 121.511 120.400 -0.149 0.000 2.349 264 D HA 0.274 4.901 4.640 -0.022 0.000 0.214 264 D C 1.262 177.419 176.300 -0.238 0.000 1.063 264 D CA 0.920 54.815 54.000 -0.175 0.000 0.847 264 D CB 0.169 40.903 40.800 -0.110 0.000 0.933 264 D HN 0.626 nan 8.370 nan 0.000 0.513 265 M N -0.654 118.803 119.600 -0.239 0.000 2.472 265 M HA 0.518 4.985 4.480 -0.022 0.000 0.331 265 M C -1.443 174.688 176.300 -0.281 0.000 1.170 265 M CA -0.547 54.673 55.300 -0.132 0.000 1.009 265 M CB 1.483 34.113 32.600 0.051 0.000 1.672 265 M HN -0.275 nan 8.290 nan 0.000 0.453 266 Y N 0.726 121.130 120.300 0.173 0.000 2.364 266 Y HA 0.559 5.095 4.550 -0.023 0.000 0.340 266 Y C -0.521 175.538 175.900 0.264 0.000 0.975 266 Y CA -0.614 57.604 58.100 0.197 0.000 1.089 266 Y CB 1.812 40.355 38.460 0.139 0.000 1.192 266 Y HN 0.690 nan 8.280 nan 0.000 0.454 267 Q N 2.058 122.140 119.800 0.469 0.000 2.296 267 Q HA 0.535 4.862 4.340 -0.022 0.000 0.257 267 Q C 0.078 176.382 176.000 0.508 0.000 0.942 267 Q CA -0.185 55.897 55.803 0.466 0.000 0.939 267 Q CB 1.085 30.109 28.738 0.477 0.000 1.198 267 Q HN 0.900 nan 8.270 nan 0.000 0.429 268 G N 2.781 111.849 108.800 0.446 0.000 2.574 268 G HA2 0.469 4.415 3.960 -0.022 0.000 0.248 268 G HA3 0.469 4.415 3.960 -0.022 0.000 0.248 268 G C -0.879 174.192 174.900 0.285 0.000 1.422 268 G CA -0.821 44.561 45.100 0.470 0.000 1.051 268 G HN 0.612 nan 8.290 nan 0.000 0.560 269 L N 1.064 122.427 121.223 0.232 0.000 2.270 269 L HA 0.457 4.783 4.340 -0.022 0.000 0.286 269 L C 1.388 178.310 176.870 0.086 0.000 1.059 269 L CA 0.371 55.222 54.840 0.019 0.000 0.839 269 L CB 0.424 42.465 42.059 -0.029 0.000 1.221 269 L HN 1.031 nan 8.230 nan 0.000 0.431 270 G N 2.039 110.865 108.800 0.043 0.000 4.655 270 G HA2 -0.311 3.636 3.960 -0.022 0.000 0.220 270 G HA3 -0.311 3.636 3.960 -0.022 0.000 0.220 270 G C 0.051 174.998 174.900 0.079 0.000 1.403 270 G CA -0.115 45.003 45.100 0.030 0.000 0.931 270 G HN 0.524 nan 8.290 nan 0.000 0.654 271 W N 2.362 123.786 121.300 0.207 0.000 2.148 271 W HA 0.540 5.187 4.660 -0.022 0.000 0.347 271 W C 0.871 177.525 176.519 0.225 0.000 1.288 271 W CA -0.004 57.455 57.345 0.190 0.000 1.252 271 W CB 0.333 29.884 29.460 0.152 0.000 1.156 271 W HN 0.384 nan 8.180 nan 0.000 0.580 272 E N 1.360 121.892 120.200 0.552 0.000 2.288 272 E HA 0.581 4.918 4.350 -0.022 0.000 0.268 272 E C -0.938 175.945 176.600 0.471 0.000 0.885 272 E CA -1.194 55.498 56.400 0.486 0.000 0.767 272 E CB 1.846 31.825 29.700 0.464 0.000 1.220 272 E HN 0.170 nan 8.360 nan 0.000 0.427 273 M N 1.878 121.713 119.600 0.392 0.000 2.501 273 M HA 0.442 4.908 4.480 -0.022 0.000 0.293 273 M C -1.581 174.940 176.300 0.368 0.000 1.192 273 M CA -0.375 55.102 55.300 0.296 0.000 0.886 273 M CB 1.712 34.435 32.600 0.203 0.000 1.710 273 M HN 0.293 nan 8.290 nan 0.000 0.457 274 L N 0.592 121.996 121.223 0.302 0.000 2.323 274 L HA 0.579 4.905 4.340 -0.022 0.000 0.265 274 L C -0.473 176.573 176.870 0.293 0.000 1.012 274 L CA -0.635 54.383 54.840 0.297 0.000 0.820 274 L CB 1.552 43.685 42.059 0.123 0.000 1.334 274 L HN 0.554 nan 8.230 nan 0.000 0.427 275 D N 0.620 121.186 120.400 0.276 0.000 2.414 275 D HA -0.012 4.614 4.640 -0.022 0.000 0.242 275 D C -0.953 175.482 176.300 0.225 0.000 1.129 275 D CA 0.168 54.291 54.000 0.205 0.000 0.885 275 D CB 1.123 42.016 40.800 0.154 0.000 1.198 275 D HN 0.364 nan 8.370 nan 0.000 0.437 276 W N 4.562 125.915 121.300 0.088 0.000 2.469 276 W HA 0.272 4.919 4.660 -0.023 0.000 0.320 276 W C -2.276 174.292 176.519 0.082 0.000 1.086 276 W CA -1.841 55.573 57.345 0.115 0.000 1.211 276 W CB 1.163 30.707 29.460 0.139 0.000 1.298 276 W HN 0.229 nan 8.180 nan 0.000 0.525 277 P HA 0.142 nan 4.420 nan 0.000 0.271 277 P C -0.886 176.063 177.300 -0.585 0.000 1.218 277 P CA -0.013 62.265 63.100 -1.370 0.000 0.780 277 P CB 1.612 32.723 31.700 -0.981 0.000 0.901 278 V N 2.551 122.149 119.914 -0.526 0.000 2.547 278 V HA 0.283 4.390 4.120 -0.022 0.000 0.299 278 V C 0.567 176.363 176.094 -0.498 0.000 1.040 278 V CA -0.773 61.304 62.300 -0.371 0.000 0.913 278 V CB 1.407 32.994 31.823 -0.394 0.000 0.992 278 V HN 0.595 nan 8.190 nan 0.000 0.449 279 N N 5.698 124.139 118.700 -0.431 0.000 2.420 279 N HA 0.296 5.022 4.740 -0.022 0.000 0.249 279 N C -1.506 173.646 175.510 -0.596 0.000 1.033 279 N CA -1.954 50.822 53.050 -0.456 0.000 0.944 279 N CB 1.733 40.053 38.487 -0.279 0.000 1.113 279 N HN 0.405 nan 8.380 nan 0.000 0.502 280 P HA 0.005 nan 4.420 nan 0.000 0.247 280 P C 0.375 177.376 177.300 -0.499 0.000 1.225 280 P CA 0.303 62.859 63.100 -0.907 0.000 0.768 280 P CB 0.518 31.329 31.700 -1.481 0.000 1.020 281 D N 1.191 121.372 120.400 -0.365 0.000 2.117 281 D HA -0.149 4.478 4.640 -0.022 0.000 0.198 281 D C 2.131 178.325 176.300 -0.176 0.000 0.982 281 D CA 1.781 55.644 54.000 -0.228 0.000 0.828 281 D CB -0.176 40.518 40.800 -0.178 0.000 0.967 281 D HN 0.115 nan 8.370 nan 0.000 0.464 282 S N 0.030 115.624 115.700 -0.177 0.000 2.399 282 S HA -0.165 4.291 4.470 -0.022 0.000 0.231 282 S C 2.120 176.666 174.600 -0.091 0.000 1.022 282 S CA 1.170 59.298 58.200 -0.120 0.000 0.983 282 S CB -0.896 62.236 63.200 -0.112 0.000 0.803 282 S HN 0.581 nan 8.310 nan 0.000 0.480 283 I N -2.365 118.133 120.570 -0.119 0.000 3.860 283 I HA 0.392 4.549 4.170 -0.022 0.000 0.319 283 I C 1.644 177.734 176.117 -0.045 0.000 1.279 283 I CA 0.173 61.452 61.300 -0.035 0.000 1.220 283 I CB -0.201 37.806 38.000 0.012 0.000 1.027 283 I HN 0.190 nan 8.210 nan 0.000 0.428 284 I N 0.713 121.223 120.570 -0.100 0.000 3.443 284 I HA 0.112 4.268 4.170 -0.022 0.000 0.277 284 I C 1.793 177.871 176.117 -0.064 0.000 1.169 284 I CA 0.378 61.629 61.300 -0.082 0.000 1.419 284 I CB 0.012 37.946 38.000 -0.110 0.000 1.331 284 I HN 0.121 nan 8.210 nan 0.000 0.458 285 N N 0.441 119.095 118.700 -0.076 0.000 2.463 285 N HA 0.144 4.871 4.740 -0.022 0.000 0.183 285 N C 0.953 176.432 175.510 -0.053 0.000 1.064 285 N CA 0.642 53.656 53.050 -0.060 0.000 0.879 285 N CB 0.720 39.167 38.487 -0.066 0.000 1.148 285 N HN 0.266 nan 8.380 nan 0.000 0.451 286 G N 0.583 109.346 108.800 -0.061 0.000 2.945 286 G HA2 0.176 4.122 3.960 -0.022 0.000 0.156 286 G HA3 0.176 4.122 3.960 -0.022 0.000 0.156 286 G C 0.912 175.785 174.900 -0.044 0.000 1.375 286 G CA 0.390 45.458 45.100 -0.054 0.000 1.039 286 G HN 0.174 nan 8.290 nan 0.000 0.586 287 S N -1.251 114.423 115.700 -0.044 0.000 2.474 287 S HA -0.079 4.378 4.470 -0.022 0.000 0.235 287 S C 1.054 175.637 174.600 -0.028 0.000 0.997 287 S CA 1.824 60.002 58.200 -0.036 0.000 0.949 287 S CB 0.046 63.223 63.200 -0.039 0.000 0.766 287 S HN 0.418 nan 8.310 nan 0.000 0.517 288 D N 1.604 121.990 120.400 -0.023 0.000 2.623 288 D HA 0.158 4.784 4.640 -0.022 0.000 0.252 288 D C 0.906 177.213 176.300 0.011 0.000 1.294 288 D CA -0.137 53.863 54.000 0.000 0.000 0.824 288 D CB -0.250 40.566 40.800 0.026 0.000 1.070 288 D HN 0.443 nan 8.370 nan 0.000 0.487 289 N N 0.974 119.666 118.700 -0.014 0.000 2.398 289 N HA -0.087 4.639 4.740 -0.022 0.000 0.188 289 N C 0.248 175.740 175.510 -0.030 0.000 1.122 289 N CA 0.250 53.291 53.050 -0.015 0.000 0.866 289 N CB 0.078 38.547 38.487 -0.030 0.000 0.970 289 N HN -0.093 nan 8.380 nan 0.000 0.462 290 K N -0.782 119.589 120.400 -0.049 0.000 3.446 290 K HA -0.135 4.171 4.320 -0.022 0.000 0.312 290 K C 0.714 177.274 176.600 -0.067 0.000 1.329 290 K CA 0.619 56.854 56.287 -0.087 0.000 0.935 290 K CB -2.041 30.389 32.500 -0.116 0.000 1.281 290 K HN 0.261 nan 8.250 nan 0.000 0.457 291 I N 0.243 120.788 120.570 -0.042 0.000 2.202 291 I HA -0.084 4.073 4.170 -0.022 0.000 0.242 291 I C 1.461 177.565 176.117 -0.021 0.000 1.091 291 I CA 1.394 62.677 61.300 -0.028 0.000 1.368 291 I CB -0.890 37.098 38.000 -0.019 0.000 1.058 291 I HN 0.263 nan 8.210 nan 0.000 0.410 292 A N 0.912 123.721 122.820 -0.020 0.000 2.295 292 A HA 0.466 4.772 4.320 -0.022 0.000 0.318 292 A C -0.497 177.083 177.584 -0.007 0.000 1.134 292 A CA -0.443 51.590 52.037 -0.006 0.000 0.827 292 A CB 0.807 19.807 19.000 -0.001 0.000 1.136 292 A HN 0.152 nan 8.150 nan 0.000 0.493 293 L N 1.993 123.225 121.223 0.016 0.000 2.369 293 L HA 0.527 4.854 4.340 -0.022 0.000 0.279 293 L C 0.367 177.265 176.870 0.047 0.000 1.108 293 L CA 0.472 55.335 54.840 0.038 0.000 0.852 293 L CB 0.362 42.462 42.059 0.068 0.000 1.169 293 L HN 0.722 nan 8.230 nan 0.000 0.452 294 A N 5.183 128.025 122.820 0.037 0.000 2.291 294 A HA 0.811 5.117 4.320 -0.022 0.000 0.311 294 A C -0.140 177.466 177.584 0.037 0.000 1.224 294 A CA -0.290 51.764 52.037 0.028 0.000 0.821 294 A CB 0.835 19.833 19.000 -0.003 0.000 1.172 294 A HN 0.937 nan 8.150 nan 0.000 0.494 295 A N 3.954 126.803 122.820 0.048 0.000 2.396 295 A HA 0.589 4.896 4.320 -0.022 0.000 0.279 295 A C 0.235 177.734 177.584 -0.141 0.000 1.165 295 A CA -0.215 51.801 52.037 -0.034 0.000 0.824 295 A CB 0.039 19.063 19.000 0.040 0.000 1.100 295 A HN 0.703 nan 8.150 nan 0.000 0.516 296 R N 3.358 123.746 120.500 -0.186 0.000 2.476 296 R HA 0.379 4.705 4.340 -0.022 0.000 0.305 296 R C -3.147 173.022 176.300 -0.218 0.000 0.965 296 R CA -1.940 54.065 56.100 -0.159 0.000 0.867 296 R CB 1.803 32.053 30.300 -0.083 0.000 1.176 296 R HN 0.400 nan 8.270 nan 0.000 0.447 297 P HA -0.011 nan 4.420 nan 0.000 0.267 297 P C -0.263 176.976 177.300 -0.102 0.000 1.200 297 P CA -0.218 62.767 63.100 -0.191 0.000 0.772 297 P CB 0.620 32.234 31.700 -0.144 0.000 0.855 298 V N -0.316 119.554 119.914 -0.074 0.000 2.715 298 V HA 0.577 4.683 4.120 -0.022 0.000 0.310 298 V C -0.254 175.953 176.094 0.188 0.000 1.054 298 V CA -1.160 61.173 62.300 0.055 0.000 0.928 298 V CB 1.961 33.781 31.823 -0.005 0.000 1.007 298 V HN 0.335 nan 8.190 nan 0.000 0.437 299 K N 2.781 123.330 120.400 0.249 0.000 2.213 299 K HA 0.758 5.064 4.320 -0.022 0.000 0.270 299 K C 0.117 176.928 176.600 0.352 0.000 1.002 299 K CA -0.283 56.150 56.287 0.244 0.000 0.868 299 K CB 1.382 33.964 32.500 0.137 0.000 1.093 299 K HN 1.191 nan 8.250 nan 0.000 0.454 300 A N 5.250 128.246 122.820 0.294 0.000 2.488 300 A HA 0.218 4.524 4.320 -0.022 0.000 0.249 300 A C -0.081 177.459 177.584 -0.073 0.000 1.083 300 A CA -0.281 51.739 52.037 -0.029 0.000 0.768 300 A CB 0.007 18.962 19.000 -0.074 0.000 1.017 300 A HN 0.657 nan 8.150 nan 0.000 0.496 301 I N 3.474 123.928 120.570 -0.193 0.000 2.287 301 I HA 0.218 4.375 4.170 -0.022 0.000 0.290 301 I C 0.068 176.082 176.117 -0.172 0.000 1.069 301 I CA 0.383 61.612 61.300 -0.119 0.000 1.237 301 I CB 0.149 38.098 38.000 -0.086 0.000 1.418 301 I HN 0.512 nan 8.210 nan 0.000 0.481 302 T N 7.520 122.009 114.554 -0.108 0.000 2.893 302 T HA 0.460 4.797 4.350 -0.022 0.000 0.324 302 T C -1.624 173.037 174.700 -0.065 0.000 1.082 302 T CA -0.932 61.113 62.100 -0.092 0.000 0.983 302 T CB 1.255 70.088 68.868 -0.058 0.000 1.005 302 T HN 0.423 nan 8.240 nan 0.000 0.475 303 P HA 0.478 nan 4.420 nan 0.000 0.276 303 P C -2.958 174.255 177.300 -0.145 0.000 1.261 303 P CA -1.918 61.125 63.100 -0.095 0.000 0.800 303 P CB -0.172 31.486 31.700 -0.070 0.000 1.066 304 P HA 0.045 nan 4.420 nan 0.000 0.265 304 P C -0.319 176.811 177.300 -0.285 0.000 1.187 304 P CA 0.415 63.307 63.100 -0.347 0.000 0.766 304 P CB -0.065 31.268 31.700 -0.612 0.000 0.820 305 T N 4.971 119.354 114.554 -0.286 0.000 2.794 305 T HA 0.279 4.616 4.350 -0.022 0.000 0.296 305 T C -2.172 172.387 174.700 -0.234 0.000 0.949 305 T CA -1.223 60.742 62.100 -0.224 0.000 1.101 305 T CB -0.109 68.623 68.868 -0.227 0.000 0.905 305 T HN 0.266 nan 8.240 nan 0.000 0.516 306 P HA 0.192 nan 4.420 nan 0.000 0.267 306 P C -0.376 176.848 177.300 -0.127 0.000 1.200 306 P CA -0.445 62.574 63.100 -0.134 0.000 0.772 306 P CB 0.244 31.889 31.700 -0.092 0.000 0.855 307 A N 2.886 125.647 122.820 -0.099 0.000 2.592 307 A HA 0.016 4.323 4.320 -0.022 0.000 0.250 307 A C 0.198 177.729 177.584 -0.089 0.000 1.017 307 A CA 0.359 52.344 52.037 -0.085 0.000 0.794 307 A CB -0.829 18.136 19.000 -0.057 0.000 0.917 307 A HN 0.376 nan 8.150 nan 0.000 0.515 308 V N 5.926 125.780 119.914 -0.100 0.000 2.383 308 V HA 0.160 4.266 4.120 -0.022 0.000 0.275 308 V C 1.583 177.642 176.094 -0.058 0.000 1.036 308 V CA -0.331 61.919 62.300 -0.083 0.000 0.889 308 V CB 0.968 32.727 31.823 -0.107 0.000 0.985 308 V HN 1.070 nan 8.190 nan 0.000 0.459 309 R N 3.510 123.984 120.500 -0.042 0.000 2.091 309 R HA -0.095 4.231 4.340 -0.022 0.000 0.238 309 R C 1.381 177.674 176.300 -0.012 0.000 1.136 309 R CA 1.556 57.635 56.100 -0.036 0.000 0.959 309 R CB -0.104 30.179 30.300 -0.029 0.000 0.856 309 R HN 0.789 nan 8.270 nan 0.000 0.437 310 A N 1.318 124.162 122.820 0.040 0.000 3.048 310 A HA 0.218 4.525 4.320 -0.022 0.000 0.264 310 A C -0.638 177.058 177.584 0.187 0.000 1.796 310 A CA 0.132 52.259 52.037 0.150 0.000 1.445 310 A CB 0.024 19.145 19.000 0.201 0.000 1.074 310 A HN 0.093 nan 8.150 nan 0.000 0.621 311 S N 0.712 116.481 115.700 0.115 0.000 2.548 311 S HA 0.486 4.942 4.470 -0.022 0.000 0.286 311 S C -0.807 173.871 174.600 0.129 0.000 1.098 311 S CA -0.607 57.670 58.200 0.128 0.000 0.930 311 S CB 1.147 64.333 63.200 -0.023 0.000 1.070 311 S HN 0.693 nan 8.310 nan 0.000 0.480 312 W N 4.064 125.396 121.300 0.054 0.000 2.387 312 W HA 0.502 5.148 4.660 -0.023 0.000 0.310 312 W C -1.713 174.663 176.519 -0.238 0.000 1.181 312 W CA -0.476 56.837 57.345 -0.052 0.000 1.333 312 W CB 0.422 29.949 29.460 0.112 0.000 1.286 312 W HN 0.347 nan 8.180 nan 0.000 0.455 313 V N 7.683 127.150 119.914 -0.746 0.000 2.370 313 V HA 0.369 4.475 4.120 -0.022 0.000 0.283 313 V C -0.005 175.633 176.094 -0.759 0.000 1.023 313 V CA -0.400 61.395 62.300 -0.841 0.000 0.857 313 V CB 1.021 31.859 31.823 -1.642 0.000 0.985 313 V HN 0.639 nan 8.190 nan 0.000 0.443 314 H N 2.517 121.453 119.070 -0.224 0.000 3.008 314 H HA 0.928 5.470 4.556 -0.022 0.000 0.354 314 H C -1.216 174.282 175.328 0.283 0.000 1.252 314 H CA -1.286 54.730 56.048 -0.052 0.000 1.117 314 H CB 2.437 32.180 29.762 -0.032 0.000 1.857 314 H HN 0.443 nan 8.280 nan 0.000 0.547 315 K N 1.021 121.424 120.400 0.006 0.000 2.557 315 K HA 0.307 4.614 4.320 -0.022 0.000 0.257 315 K C -1.578 174.960 176.600 -0.102 0.000 0.933 315 K CA -0.390 55.849 56.287 -0.080 0.000 0.820 315 K CB 2.703 35.187 32.500 -0.027 0.000 1.330 315 K HN 0.790 nan 8.250 nan 0.000 0.432 316 T N 1.271 115.822 114.554 -0.005 0.000 2.925 316 T HA 0.870 5.207 4.350 -0.022 0.000 0.285 316 T C -0.559 174.206 174.700 0.107 0.000 1.021 316 T CA -0.157 62.036 62.100 0.154 0.000 1.042 316 T CB 0.926 69.909 68.868 0.191 0.000 1.037 316 T HN 0.684 nan 8.240 nan 0.000 0.481 317 G N 0.771 109.655 108.800 0.140 0.000 2.696 317 G HA2 0.749 4.695 3.960 -0.022 0.000 0.295 317 G HA3 0.749 4.695 3.960 -0.022 0.000 0.295 317 G C -1.613 173.374 174.900 0.145 0.000 1.398 317 G CA -0.298 44.889 45.100 0.145 0.000 0.920 317 G HN 0.980 nan 8.290 nan 0.000 0.492 318 A N 0.235 123.143 122.820 0.147 0.000 2.539 318 A HA 0.978 5.285 4.320 -0.022 0.000 0.296 318 A C 0.081 177.768 177.584 0.172 0.000 1.073 318 A CA 0.039 52.173 52.037 0.161 0.000 0.700 318 A CB 1.779 20.841 19.000 0.104 0.000 1.296 318 A HN 1.774 nan 8.150 nan 0.000 0.405 319 T N -2.052 112.642 114.554 0.233 0.000 2.807 319 T HA 0.612 4.949 4.350 -0.022 0.000 0.277 319 T C 1.342 176.167 174.700 0.208 0.000 1.006 319 T CA 0.136 62.358 62.100 0.204 0.000 1.006 319 T CB 1.014 70.046 68.868 0.272 0.000 1.274 319 T HN 1.469 nan 8.240 nan 0.000 0.569 320 G N -0.246 108.657 108.800 0.172 0.000 2.469 320 G HA2 0.053 4.000 3.960 -0.022 0.000 0.220 320 G HA3 0.053 4.000 3.960 -0.022 0.000 0.220 320 G C 1.248 176.253 174.900 0.175 0.000 1.136 320 G CA 0.741 45.929 45.100 0.146 0.000 0.759 320 G HN 1.127 nan 8.290 nan 0.000 0.562 321 G N -1.442 107.518 108.800 0.267 0.000 3.020 321 G HA2 0.445 4.392 3.960 -0.022 0.000 0.217 321 G HA3 0.445 4.392 3.960 -0.022 0.000 0.217 321 G C -0.229 174.671 174.900 -0.000 0.000 1.144 321 G CA -0.404 44.780 45.100 0.139 0.000 0.760 321 G HN 0.223 nan 8.290 nan 0.000 0.548 322 F N -0.557 119.534 119.950 0.235 0.000 2.588 322 F HA 0.673 5.186 4.527 -0.023 0.000 0.310 322 F C 0.286 176.233 175.800 0.244 0.000 1.082 322 F CA -1.095 57.080 58.000 0.291 0.000 0.929 322 F CB 2.419 41.611 39.000 0.320 0.000 1.254 322 F HN 0.009 nan 8.300 nan 0.000 0.455 323 G N 0.834 109.902 108.800 0.447 0.000 2.666 323 G HA2 0.587 4.533 3.960 -0.022 0.000 0.303 323 G HA3 0.587 4.533 3.960 -0.022 0.000 0.303 323 G C -1.524 173.545 174.900 0.282 0.000 1.412 323 G CA -0.563 44.697 45.100 0.266 0.000 0.979 323 G HN 0.557 nan 8.290 nan 0.000 0.507 324 S N -0.004 115.826 115.700 0.217 0.000 2.568 324 S HA 0.787 5.244 4.470 -0.022 0.000 0.293 324 S C -1.803 172.971 174.600 0.289 0.000 1.089 324 S CA -0.508 57.836 58.200 0.241 0.000 0.945 324 S CB 1.857 65.195 63.200 0.229 0.000 1.077 324 S HN 0.631 nan 8.310 nan 0.000 0.485 325 Y N 0.918 121.309 120.300 0.152 0.000 2.480 325 Y HA 0.576 5.112 4.550 -0.023 0.000 0.329 325 Y C -1.786 174.248 175.900 0.223 0.000 1.127 325 Y CA -0.555 57.648 58.100 0.172 0.000 1.037 325 Y CB 0.993 39.553 38.460 0.167 0.000 1.320 325 Y HN 0.440 nan 8.280 nan 0.000 0.446 326 V N 4.593 124.316 119.914 -0.319 0.000 2.638 326 V HA 0.972 5.078 4.120 -0.022 0.000 0.306 326 V C -0.829 175.073 176.094 -0.320 0.000 1.052 326 V CA -0.288 61.962 62.300 -0.083 0.000 0.885 326 V CB 1.504 33.496 31.823 0.282 0.000 0.999 326 V HN 0.964 nan 8.190 nan 0.000 0.424 327 A N 4.574 127.273 122.820 -0.202 0.000 2.515 327 A HA 1.056 5.362 4.320 -0.022 0.000 0.298 327 A C -1.317 176.065 177.584 -0.335 0.000 1.059 327 A CA -0.530 51.239 52.037 -0.446 0.000 0.698 327 A CB 1.914 20.529 19.000 -0.642 0.000 1.289 327 A HN 1.490 nan 8.150 nan 0.000 0.404 328 F N -0.930 118.618 119.950 -0.671 0.000 2.678 328 F HA 0.780 5.293 4.527 -0.023 0.000 0.308 328 F C -1.468 174.020 175.800 -0.521 0.000 1.118 328 F CA -1.183 56.502 58.000 -0.526 0.000 0.959 328 F CB 1.183 39.920 39.000 -0.438 0.000 1.305 328 F HN 0.305 nan 8.300 nan 0.000 0.443 329 I N 2.788 123.196 120.570 -0.269 0.000 2.502 329 I HA 0.319 4.476 4.170 -0.022 0.000 0.276 329 I C -2.092 173.911 176.117 -0.190 0.000 1.057 329 I CA -1.860 59.230 61.300 -0.350 0.000 1.163 329 I CB 1.581 39.203 38.000 -0.630 0.000 1.288 329 I HN 0.377 nan 8.210 nan 0.000 0.479 330 P HA -0.217 nan 4.420 nan 0.000 0.216 330 P C 1.467 178.708 177.300 -0.099 0.000 1.150 330 P CA 1.166 64.232 63.100 -0.057 0.000 0.843 330 P CB 0.411 32.090 31.700 -0.036 0.000 0.787 331 E N 0.064 120.195 120.200 -0.115 0.000 2.130 331 E HA -0.206 4.131 4.350 -0.022 0.000 0.196 331 E C 1.428 177.968 176.600 -0.100 0.000 0.998 331 E CA 1.520 57.868 56.400 -0.086 0.000 0.806 331 E CB -0.457 29.214 29.700 -0.049 0.000 0.738 331 E HN 0.034 nan 8.360 nan 0.000 0.459 332 K N 0.156 120.456 120.400 -0.167 0.000 2.374 332 K HA 0.084 4.390 4.320 -0.022 0.000 0.196 332 K C -0.358 176.186 176.600 -0.094 0.000 1.023 332 K CA 0.334 56.547 56.287 -0.123 0.000 1.103 332 K CB 0.435 32.821 32.500 -0.190 0.000 0.848 332 K HN 0.208 nan 8.250 nan 0.000 0.528 333 E N 0.738 120.873 120.200 -0.110 0.000 2.297 333 E HA -0.229 4.108 4.350 -0.022 0.000 0.228 333 E C -0.813 175.744 176.600 -0.071 0.000 1.213 333 E CA 0.216 56.550 56.400 -0.111 0.000 0.712 333 E CB -1.309 28.306 29.700 -0.143 0.000 1.202 333 E HN 0.002 nan 8.360 nan 0.000 0.376 334 L N -0.098 121.092 121.223 -0.054 0.000 2.436 334 L HA 0.777 5.104 4.340 -0.022 0.000 0.268 334 L C 0.054 176.909 176.870 -0.025 0.000 0.974 334 L CA 0.116 54.960 54.840 0.007 0.000 0.826 334 L CB 2.030 44.091 42.059 0.002 0.000 1.291 334 L HN 0.093 nan 8.230 nan 0.000 0.406 335 G N 4.096 112.903 108.800 0.011 0.000 2.684 335 G HA2 0.687 4.634 3.960 -0.022 0.000 0.290 335 G HA3 0.687 4.634 3.960 -0.022 0.000 0.290 335 G C -2.117 172.814 174.900 0.052 0.000 1.425 335 G CA -0.493 44.615 45.100 0.013 0.000 0.822 335 G HN 0.708 nan 8.290 nan 0.000 0.482 336 I N 0.083 120.696 120.570 0.072 0.000 2.722 336 I HA 0.617 4.774 4.170 -0.022 0.000 0.295 336 I C -1.265 174.956 176.117 0.172 0.000 1.161 336 I CA -0.938 60.445 61.300 0.139 0.000 1.032 336 I CB 2.300 40.406 38.000 0.176 0.000 1.244 336 I HN 0.342 nan 8.210 nan 0.000 0.421 337 V N 7.398 127.436 119.914 0.206 0.000 2.656 337 V HA 0.543 4.650 4.120 -0.022 0.000 0.307 337 V C -0.461 175.779 176.094 0.245 0.000 1.051 337 V CA -0.482 61.955 62.300 0.228 0.000 0.893 337 V CB 1.922 33.881 31.823 0.227 0.000 0.999 337 V HN 0.649 nan 8.190 nan 0.000 0.426 338 M N 5.934 125.687 119.600 0.254 0.000 2.093 338 M HA 0.591 5.057 4.480 -0.022 0.000 0.297 338 M C -1.416 174.978 176.300 0.157 0.000 0.938 338 M CA -0.125 55.312 55.300 0.229 0.000 0.920 338 M CB 1.841 34.618 32.600 0.294 0.000 1.517 338 M HN 0.390 nan 8.290 nan 0.000 0.427 339 L N 2.896 124.108 121.223 -0.018 0.000 2.333 339 L HA 0.984 5.311 4.340 -0.022 0.000 0.280 339 L C -0.428 176.234 176.870 -0.347 0.000 1.004 339 L CA -0.694 53.974 54.840 -0.287 0.000 0.820 339 L CB 1.856 43.443 42.059 -0.786 0.000 1.247 339 L HN 0.780 nan 8.230 nan 0.000 0.416 340 A N 1.920 124.790 122.820 0.085 0.000 2.475 340 A HA 0.573 4.879 4.320 -0.022 0.000 0.301 340 A C -0.424 177.484 177.584 0.540 0.000 1.059 340 A CA -0.739 51.492 52.037 0.324 0.000 0.710 340 A CB 1.302 20.496 19.000 0.323 0.000 1.288 340 A HN 0.751 nan 8.150 nan 0.000 0.408 341 N N 1.263 120.235 118.700 0.453 0.000 2.575 341 N HA 0.167 4.893 4.740 -0.022 0.000 0.275 341 N C -0.446 175.053 175.510 -0.018 0.000 1.202 341 N CA -0.090 52.950 53.050 -0.017 0.000 0.945 341 N CB 0.208 38.672 38.487 -0.038 0.000 1.247 341 N HN 0.612 nan 8.380 nan 0.000 0.510 342 K N 0.070 120.547 120.400 0.128 0.000 2.542 342 K HA 0.239 4.545 4.320 -0.022 0.000 0.259 342 K C -1.591 175.182 176.600 0.288 0.000 0.932 342 K CA -0.729 55.656 56.287 0.163 0.000 0.820 342 K CB 1.356 33.947 32.500 0.151 0.000 1.345 342 K HN -0.027 nan 8.250 nan 0.000 0.432 343 N N 3.408 122.249 118.700 0.235 0.000 2.442 343 N HA 0.141 4.868 4.740 -0.022 0.000 0.265 343 N C -1.505 174.161 175.510 0.260 0.000 1.138 343 N CA 0.232 53.417 53.050 0.225 0.000 0.956 343 N CB 0.103 38.684 38.487 0.157 0.000 1.067 343 N HN 0.493 nan 8.380 nan 0.000 0.474 344 Y N 0.984 121.332 120.300 0.080 0.000 2.605 344 Y HA 0.743 5.279 4.550 -0.023 0.000 0.343 344 Y C -2.715 173.212 175.900 0.045 0.000 1.036 344 Y CA -2.897 55.234 58.100 0.052 0.000 1.065 344 Y CB 0.242 38.726 38.460 0.039 0.000 1.288 344 Y HN 0.332 nan 8.280 nan 0.000 0.481 345 P HA 0.064 nan 4.420 nan 0.000 0.264 345 P C -0.025 177.191 177.300 -0.141 0.000 1.193 345 P CA 0.308 63.392 63.100 -0.026 0.000 0.763 345 P CB 0.863 32.587 31.700 0.041 0.000 0.810 346 N N 5.506 124.123 118.700 -0.138 0.000 2.036 346 N HA -0.157 4.569 4.740 -0.022 0.000 0.195 346 N C -0.925 174.516 175.510 -0.116 0.000 1.037 346 N CA 2.081 55.041 53.050 -0.148 0.000 0.855 346 N CB -1.437 36.999 38.487 -0.085 0.000 1.033 346 N HN 0.319 nan 8.380 nan 0.000 0.423 347 P HA -0.172 nan 4.420 nan 0.000 0.216 347 P C 0.932 178.217 177.300 -0.026 0.000 1.154 347 P CA 2.065 65.140 63.100 -0.042 0.000 0.865 347 P CB -0.294 31.391 31.700 -0.024 0.000 0.789 348 A N -0.411 122.417 122.820 0.013 0.000 1.902 348 A HA -0.237 4.070 4.320 -0.022 0.000 0.217 348 A C 2.256 179.902 177.584 0.104 0.000 1.181 348 A CA 1.655 53.744 52.037 0.088 0.000 0.623 348 A CB -1.059 18.061 19.000 0.200 0.000 0.818 348 A HN 0.082 nan 8.150 nan 0.000 0.443 349 R N -0.754 119.754 120.500 0.013 0.000 2.080 349 R HA -0.110 4.216 4.340 -0.022 0.000 0.236 349 R C 2.034 178.178 176.300 -0.261 0.000 1.137 349 R CA 1.677 57.724 56.100 -0.089 0.000 0.943 349 R CB -0.661 29.453 30.300 -0.309 0.000 0.846 349 R HN 0.385 nan 8.270 nan 0.000 0.431 350 V N 1.140 120.854 119.914 -0.333 0.000 2.427 350 V HA -0.226 3.881 4.120 -0.022 0.000 0.248 350 V C 1.787 177.894 176.094 0.022 0.000 1.051 350 V CA 2.057 64.195 62.300 -0.271 0.000 1.048 350 V CB -0.521 31.241 31.823 -0.103 0.000 0.666 350 V HN 0.339 nan 8.190 nan 0.000 0.456 351 D N 0.296 120.712 120.400 0.027 0.000 2.104 351 D HA -0.170 4.456 4.640 -0.022 0.000 0.194 351 D C 2.143 178.539 176.300 0.159 0.000 0.994 351 D CA 1.561 55.625 54.000 0.105 0.000 0.830 351 D CB -0.131 40.706 40.800 0.063 0.000 0.959 351 D HN 0.374 nan 8.370 nan 0.000 0.452 352 A N 0.563 123.446 122.820 0.106 0.000 1.858 352 A HA -0.010 4.297 4.320 -0.022 0.000 0.216 352 A C 2.404 180.081 177.584 0.155 0.000 1.190 352 A CA 2.324 54.421 52.037 0.099 0.000 0.617 352 A CB -1.287 17.753 19.000 0.067 0.000 0.827 352 A HN 0.335 nan 8.150 nan 0.000 0.443 353 A N -1.111 121.837 122.820 0.213 0.000 1.892 353 A HA -0.246 4.061 4.320 -0.022 0.000 0.218 353 A C 2.166 180.044 177.584 0.490 0.000 1.188 353 A CA 1.590 53.852 52.037 0.375 0.000 0.631 353 A CB -1.138 18.198 19.000 0.561 0.000 0.822 353 A HN 0.880 nan 8.150 nan 0.000 0.447 354 W N 0.513 122.003 121.300 0.316 0.000 2.335 354 W HA -0.272 4.374 4.660 -0.023 0.000 0.311 354 W C 2.255 178.876 176.519 0.169 0.000 1.213 354 W CA 2.157 59.642 57.345 0.233 0.000 1.274 354 W CB -0.404 29.063 29.460 0.012 0.000 1.148 354 W HN 0.599 nan 8.180 nan 0.000 0.498 355 Q N 0.433 120.254 119.800 0.036 0.000 2.096 355 Q HA -0.246 4.081 4.340 -0.022 0.000 0.204 355 Q C 2.246 178.175 176.000 -0.118 0.000 0.982 355 Q CA 2.578 58.323 55.803 -0.095 0.000 0.850 355 Q CB -0.462 28.291 28.738 0.024 0.000 0.901 355 Q HN 0.393 nan 8.270 nan 0.000 0.422 356 I N 0.082 120.639 120.570 -0.022 0.000 2.193 356 I HA -0.281 3.876 4.170 -0.022 0.000 0.240 356 I C 2.179 178.265 176.117 -0.050 0.000 1.084 356 I CA 0.906 62.189 61.300 -0.028 0.000 1.365 356 I CB -0.166 37.845 38.000 0.019 0.000 1.064 356 I HN 0.259 nan 8.210 nan 0.000 0.410 357 L N 0.270 121.500 121.223 0.011 0.000 2.109 357 L HA -0.167 4.160 4.340 -0.022 0.000 0.207 357 L C 2.316 179.124 176.870 -0.104 0.000 1.086 357 L CA 1.139 55.986 54.840 0.011 0.000 0.760 357 L CB -0.763 41.396 42.059 0.167 0.000 0.910 357 L HN 0.322 nan 8.230 nan 0.000 0.437 358 N N 0.772 119.252 118.700 -0.367 0.000 2.149 358 N HA -0.184 4.543 4.740 -0.022 0.000 0.188 358 N C 1.730 177.095 175.510 -0.242 0.000 1.019 358 N CA 1.619 54.359 53.050 -0.516 0.000 0.857 358 N CB 0.015 37.750 38.487 -1.254 0.000 0.997 358 N HN 0.289 nan 8.380 nan 0.000 0.426 359 A N -0.083 122.612 122.820 -0.208 0.000 1.968 359 A HA 0.046 4.353 4.320 -0.022 0.000 0.217 359 A C 2.190 179.713 177.584 -0.103 0.000 1.169 359 A CA 0.822 52.782 52.037 -0.129 0.000 0.638 359 A CB -0.415 18.515 19.000 -0.116 0.000 0.812 359 A HN 0.356 nan 8.150 nan 0.000 0.446 360 L N -0.387 120.768 121.223 -0.112 0.000 2.416 360 L HA 0.025 4.351 4.340 -0.022 0.000 0.216 360 L C 1.475 178.306 176.870 -0.065 0.000 1.098 360 L CA 0.052 54.806 54.840 -0.143 0.000 0.840 360 L CB -0.413 41.521 42.059 -0.209 0.000 0.981 360 L HN 0.589 nan 8.230 nan 0.000 0.462 361 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 361 Q HA 0.000 4.327 4.340 -0.022 0.000 0.214 361 Q CA 0.000 55.842 55.803 0.065 0.000 1.022 361 Q CB 0.000 28.790 28.738 0.087 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481