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 1dtw_1_A DATA FIRST_RESID 7 DATA SEQUENCE PQFPGASAEF IDKLEFIQPN VISGIPIYRV MDRQGQIINP SEDPHLPKEK DATA SEQUENCE VLKLYKSMTL LNTMDRILYE SQRQGRISFY MTNYGEEGTH VGSAAALDNT DATA SEQUENCE DLVFGQYREA GVLMYRDYPL ELFMAQCYGN ISDLGKGRQM PVHYGCKERH DATA SEQUENCE FVTISSPLAT QIPQAVGAAY AAKRANANRV VICYFGEGAA SEGDAHAGFN DATA SEQUENCE FAATLECPII FFCRNNGYAI STPTSEQYRG DGIAARGPGY GIMSIRVDGN DATA SEQUENCE DVFAVYNATK EARRRAVAEN QPFLIEAMTY RIGHHSTSDD SSAYRXXXXX DATA SEQUENCE XXXXXXXHPI SRLRHYLLSQ GWWDEEQEKA WRKQSRRKVM EAFEQAERKP DATA SEQUENCE KPNPNLLFSD VYQEMPAQLR KQQESLARHL QTYGEHYPLD HFDK 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.121 177.300 -0.299 0.000 1.155 7 P CA 0.000 62.953 63.100 -0.246 0.000 0.800 7 P CB 0.000 31.477 31.700 -0.373 0.000 0.726 8 Q N -1.833 117.847 119.800 -0.199 0.000 2.311 8 Q HA -0.144 4.197 4.340 0.001 0.000 0.178 8 Q C -0.349 175.511 176.000 -0.233 0.000 0.596 8 Q CA 1.093 56.764 55.803 -0.220 0.000 1.377 8 Q CB -2.464 26.126 28.738 -0.247 0.000 1.372 8 Q HN 0.387 nan 8.270 nan 0.000 0.896 9 F N 1.274 121.186 119.950 -0.062 0.000 2.543 9 F HA 0.098 4.625 4.527 0.001 0.000 0.375 9 F C -0.813 174.954 175.800 -0.055 0.000 1.075 9 F CA -1.191 56.774 58.000 -0.057 0.000 1.225 9 F CB 0.247 39.199 39.000 -0.081 0.000 1.099 9 F HN -0.045 nan 8.300 nan 0.000 0.561 10 P HA -0.136 nan 4.420 nan 0.000 0.219 10 P C 1.627 178.951 177.300 0.040 0.000 1.146 10 P CA 1.210 64.343 63.100 0.055 0.000 0.808 10 P CB 0.139 31.865 31.700 0.042 0.000 0.779 11 G N -1.651 107.179 108.800 0.050 0.000 2.623 11 G HA2 0.323 4.284 3.960 0.001 0.000 0.214 11 G HA3 0.323 4.284 3.960 0.001 0.000 0.214 11 G C 0.384 175.276 174.900 -0.013 0.000 1.138 11 G CA 0.670 45.773 45.100 0.006 0.000 0.794 11 G HN 0.560 nan 8.290 nan 0.000 0.535 12 A N -0.639 122.181 122.820 0.000 0.000 2.597 12 A HA 0.646 4.967 4.320 0.001 0.000 0.292 12 A C -0.666 176.909 177.584 -0.016 0.000 1.057 12 A CA -0.008 52.014 52.037 -0.024 0.000 0.674 12 A CB 0.758 19.724 19.000 -0.056 0.000 1.278 12 A HN 0.842 nan 8.150 nan 0.000 0.416 13 S N 0.270 115.950 115.700 -0.033 0.000 2.530 13 S HA 0.901 5.372 4.470 0.001 0.000 0.322 13 S C -0.388 174.178 174.600 -0.057 0.000 1.085 13 S CA 0.048 58.225 58.200 -0.039 0.000 1.096 13 S CB 1.095 64.277 63.200 -0.030 0.000 0.988 13 S HN 2.445 nan 8.310 nan 0.000 0.466 14 A N 2.479 125.248 122.820 -0.085 0.000 2.583 14 A HA 0.598 4.919 4.320 0.001 0.000 0.298 14 A C -0.696 176.803 177.584 -0.142 0.000 1.055 14 A CA -0.958 51.023 52.037 -0.094 0.000 0.714 14 A CB 0.721 19.664 19.000 -0.095 0.000 1.277 14 A HN 0.694 nan 8.150 nan 0.000 0.406 15 E N 0.962 121.119 120.200 -0.072 0.000 2.422 15 E HA 0.317 4.668 4.350 0.001 0.000 0.260 15 E C -0.373 176.204 176.600 -0.040 0.000 1.108 15 E CA 0.306 56.697 56.400 -0.015 0.000 0.943 15 E CB 0.245 29.974 29.700 0.049 0.000 0.961 15 E HN 0.444 nan 8.360 nan 0.000 0.443 16 F N 0.284 120.249 119.950 0.025 0.000 2.173 16 F HA 0.398 4.925 4.527 0.001 0.000 0.280 16 F C 0.820 176.621 175.800 0.002 0.000 1.175 16 F CA -0.270 57.744 58.000 0.024 0.000 1.166 16 F CB 0.346 39.366 39.000 0.033 0.000 1.589 16 F HN 0.274 nan 8.300 nan 0.000 0.513 17 I N -0.193 120.519 120.570 0.237 0.000 2.702 17 I HA 0.103 4.273 4.170 0.001 0.000 0.287 17 I C -0.363 175.797 176.117 0.072 0.000 1.342 17 I CA -0.324 61.039 61.300 0.105 0.000 1.063 17 I CB 1.462 39.490 38.000 0.046 0.000 1.331 17 I HN 0.568 nan 8.210 nan 0.000 0.427 18 D N 5.883 126.310 120.400 0.044 0.000 2.310 18 D HA -0.049 4.591 4.640 0.001 0.000 0.212 18 D C -0.053 176.253 176.300 0.011 0.000 0.965 18 D CA 0.986 54.998 54.000 0.020 0.000 0.879 18 D CB 0.225 41.030 40.800 0.009 0.000 0.921 18 D HN 0.436 nan 8.370 nan 0.000 0.510 19 K N 0.897 121.302 120.400 0.009 0.000 2.159 19 K HA 0.334 4.654 4.320 0.001 0.000 0.266 19 K C -0.474 176.113 176.600 -0.021 0.000 0.975 19 K CA -0.969 55.318 56.287 -0.000 0.000 0.865 19 K CB 2.394 34.897 32.500 0.005 0.000 1.087 19 K HN -0.117 nan 8.250 nan 0.000 0.446 20 L N 3.169 124.378 121.223 -0.023 0.000 2.312 20 L HA 0.146 4.486 4.340 0.001 0.000 0.287 20 L C -0.983 175.860 176.870 -0.044 0.000 1.091 20 L CA 0.635 55.438 54.840 -0.061 0.000 0.846 20 L CB -0.188 41.854 42.059 -0.027 0.000 1.219 20 L HN 0.550 nan 8.230 nan 0.000 0.439 21 E N 4.834 124.975 120.200 -0.097 0.000 2.244 21 E HA 0.288 4.638 4.350 0.001 0.000 0.260 21 E C -1.229 175.326 176.600 -0.074 0.000 0.884 21 E CA -0.467 55.919 56.400 -0.025 0.000 0.777 21 E CB 1.213 30.912 29.700 -0.001 0.000 1.197 21 E HN 0.366 nan 8.360 nan 0.000 0.416 22 F N 2.258 122.204 119.950 -0.007 0.000 2.429 22 F HA 0.267 4.794 4.527 0.001 0.000 0.348 22 F C 0.750 176.544 175.800 -0.011 0.000 1.109 22 F CA -0.315 57.678 58.000 -0.011 0.000 1.232 22 F CB 0.586 39.580 39.000 -0.011 0.000 1.157 22 F HN 0.298 nan 8.300 nan 0.000 0.564 23 I N 3.611 124.277 120.570 0.161 0.000 2.352 23 I HA 0.121 4.292 4.170 0.001 0.000 0.290 23 I C -0.240 175.934 176.117 0.095 0.000 1.036 23 I CA -0.336 61.018 61.300 0.089 0.000 1.336 23 I CB 0.583 38.607 38.000 0.039 0.000 1.407 23 I HN 0.470 nan 8.210 nan 0.000 0.497 24 Q N 7.178 127.019 119.800 0.068 0.000 2.257 24 Q HA 0.393 4.734 4.340 0.001 0.000 0.255 24 Q C -2.194 173.826 176.000 0.033 0.000 0.920 24 Q CA -1.922 53.909 55.803 0.047 0.000 0.927 24 Q CB 0.813 29.573 28.738 0.037 0.000 1.229 24 Q HN 0.378 nan 8.270 nan 0.000 0.433 25 P HA -0.033 nan 4.420 nan 0.000 0.264 25 P C -0.620 176.694 177.300 0.024 0.000 1.193 25 P CA -0.062 63.053 63.100 0.025 0.000 0.763 25 P CB 0.420 32.136 31.700 0.026 0.000 0.810 26 N N 3.284 121.997 118.700 0.022 0.000 2.521 26 N HA 0.074 4.815 4.740 0.001 0.000 0.236 26 N C 0.143 175.668 175.510 0.026 0.000 1.067 26 N CA 0.028 53.091 53.050 0.022 0.000 0.939 26 N CB 0.512 39.010 38.487 0.018 0.000 1.201 26 N HN 0.009 nan 8.380 nan 0.000 0.511 27 V N 3.820 123.751 119.914 0.029 0.000 3.645 27 V HA 0.052 4.173 4.120 0.001 0.000 0.275 27 V C 2.037 178.152 176.094 0.035 0.000 1.356 27 V CA -0.009 62.314 62.300 0.037 0.000 1.051 27 V CB 0.078 31.927 31.823 0.045 0.000 0.828 27 V HN 0.534 nan 8.190 nan 0.000 0.441 28 I N 1.281 121.867 120.570 0.027 0.000 2.141 28 I HA -0.049 4.122 4.170 0.001 0.000 0.236 28 I C 1.623 177.755 176.117 0.025 0.000 1.071 28 I CA 1.833 63.147 61.300 0.024 0.000 1.345 28 I CB -0.960 37.051 38.000 0.019 0.000 1.066 28 I HN 0.497 nan 8.210 nan 0.000 0.406 29 S N 0.958 116.672 115.700 0.023 0.000 2.891 29 S HA 0.578 5.049 4.470 0.001 0.000 0.186 29 S C 0.436 175.051 174.600 0.025 0.000 1.401 29 S CA -0.618 57.596 58.200 0.024 0.000 1.035 29 S CB 0.066 63.279 63.200 0.021 0.000 1.293 29 S HN 0.338 nan 8.310 nan 0.000 0.493 30 G N 1.794 110.611 108.800 0.029 0.000 2.583 30 G HA2 0.411 4.371 3.960 0.001 0.000 0.275 30 G HA3 0.411 4.371 3.960 0.001 0.000 0.275 30 G C 0.212 175.127 174.900 0.026 0.000 1.342 30 G CA -1.151 43.966 45.100 0.028 0.000 1.030 30 G HN 0.736 nan 8.290 nan 0.000 0.520 31 I N 1.734 122.318 120.570 0.023 0.000 2.741 31 I HA 0.006 4.177 4.170 0.001 0.000 0.288 31 I C -1.707 174.430 176.117 0.032 0.000 1.192 31 I CA -0.900 60.414 61.300 0.023 0.000 1.426 31 I CB 0.411 38.422 38.000 0.017 0.000 1.367 31 I HN 0.181 nan 8.210 nan 0.000 0.563 32 P HA 0.086 nan 4.420 nan 0.000 0.267 32 P C -0.481 176.861 177.300 0.071 0.000 1.200 32 P CA 0.108 63.239 63.100 0.052 0.000 0.772 32 P CB 0.452 32.182 31.700 0.052 0.000 0.855 33 I N 2.843 123.461 120.570 0.081 0.000 2.304 33 I HA 0.135 4.306 4.170 0.001 0.000 0.291 33 I C 0.143 176.353 176.117 0.155 0.000 1.018 33 I CA -0.827 60.531 61.300 0.096 0.000 1.260 33 I CB 0.223 38.261 38.000 0.064 0.000 1.390 33 I HN 0.329 nan 8.210 nan 0.000 0.475 34 Y N 8.677 128.992 120.300 0.024 0.000 2.377 34 Y HA 0.368 4.918 4.550 0.000 0.000 0.330 34 Y C 0.109 176.037 175.900 0.046 0.000 1.108 34 Y CA -0.814 57.306 58.100 0.034 0.000 1.308 34 Y CB 0.371 38.850 38.460 0.033 0.000 1.216 34 Y HN 0.565 nan 8.280 nan 0.000 0.518 35 R N 3.919 124.261 120.500 -0.264 0.000 2.621 35 R HA 0.664 5.005 4.340 0.001 0.000 0.284 35 R C -1.602 174.485 176.300 -0.355 0.000 0.998 35 R CA -0.868 55.039 56.100 -0.322 0.000 0.895 35 R CB 1.321 31.570 30.300 -0.085 0.000 1.195 35 R HN 0.454 nan 8.270 nan 0.000 0.450 36 V N 1.940 121.682 119.914 -0.286 0.000 2.788 36 V HA 0.178 4.298 4.120 0.001 0.000 0.241 36 V C 0.670 176.760 176.094 -0.008 0.000 1.083 36 V CA 1.045 63.267 62.300 -0.130 0.000 1.103 36 V CB 0.065 31.848 31.823 -0.067 0.000 0.800 36 V HN 0.834 nan 8.190 nan 0.000 0.476 37 M N 0.310 119.941 119.600 0.052 0.000 2.530 37 M HA 0.663 5.143 4.480 0.001 0.000 0.307 37 M C -1.011 175.333 176.300 0.072 0.000 1.161 37 M CA -0.935 54.424 55.300 0.098 0.000 0.903 37 M CB 1.784 34.515 32.600 0.218 0.000 1.711 37 M HN 0.161 nan 8.290 nan 0.000 0.451 38 D N 1.147 121.589 120.400 0.070 0.000 2.433 38 D HA 0.231 4.871 4.640 0.001 0.000 0.255 38 D C 0.309 176.649 176.300 0.067 0.000 1.226 38 D CA -0.527 53.504 54.000 0.052 0.000 1.015 38 D CB 0.614 41.435 40.800 0.034 0.000 1.091 38 D HN 0.721 nan 8.370 nan 0.000 0.527 39 R N -1.271 119.259 120.500 0.051 0.000 2.377 39 R HA -0.061 4.279 4.340 0.001 0.000 0.207 39 R C 0.428 176.769 176.300 0.069 0.000 1.075 39 R CA 0.942 57.083 56.100 0.069 0.000 1.035 39 R CB -0.209 30.120 30.300 0.048 0.000 0.857 39 R HN 0.474 nan 8.270 nan 0.000 0.475 40 Q N -1.030 118.783 119.800 0.022 0.000 2.158 40 Q HA 0.193 4.533 4.340 0.001 0.000 0.306 40 Q C 0.177 176.210 176.000 0.054 0.000 0.878 40 Q CA 0.057 55.790 55.803 -0.117 0.000 1.136 40 Q CB 1.664 30.281 28.738 -0.202 0.000 1.253 40 Q HN 0.332 nan 8.270 nan 0.000 0.441 41 G N 1.592 110.519 108.800 0.212 0.000 2.337 41 G HA2 -0.279 3.681 3.960 0.001 0.000 0.290 41 G HA3 -0.279 3.681 3.960 0.001 0.000 0.290 41 G C -0.039 175.042 174.900 0.302 0.000 1.003 41 G CA 0.452 45.745 45.100 0.322 0.000 0.825 41 G HN 0.284 nan 8.290 nan 0.000 0.509 42 Q N -0.748 119.157 119.800 0.174 0.000 2.290 42 Q HA 0.522 4.862 4.340 0.001 0.000 0.259 42 Q C 0.161 176.228 176.000 0.112 0.000 0.941 42 Q CA -0.965 54.914 55.803 0.126 0.000 0.912 42 Q CB 1.604 30.373 28.738 0.051 0.000 1.244 42 Q HN 0.227 nan 8.270 nan 0.000 0.441 43 I N 3.603 124.231 120.570 0.097 0.000 2.421 43 I HA -0.074 4.097 4.170 0.001 0.000 0.291 43 I C 1.327 177.458 176.117 0.023 0.000 1.089 43 I CA 0.268 61.589 61.300 0.034 0.000 1.354 43 I CB -0.085 37.906 38.000 -0.016 0.000 1.413 43 I HN 0.594 nan 8.210 nan 0.000 0.513 44 I N 4.874 125.459 120.570 0.025 0.000 2.045 44 I HA -0.244 3.926 4.170 0.001 0.000 0.233 44 I C 1.243 177.375 176.117 0.024 0.000 1.048 44 I CA 1.490 62.805 61.300 0.025 0.000 1.313 44 I CB -0.454 37.564 38.000 0.030 0.000 1.043 44 I HN 0.649 nan 8.210 nan 0.000 0.393 45 N N 0.966 119.685 118.700 0.032 0.000 2.589 45 N HA 0.193 4.933 4.740 0.001 0.000 0.232 45 N C -2.044 173.481 175.510 0.024 0.000 1.015 45 N CA -2.193 50.878 53.050 0.036 0.000 0.931 45 N CB 1.083 39.607 38.487 0.061 0.000 1.150 45 N HN -0.126 nan 8.380 nan 0.000 0.512 46 P HA -0.219 nan 4.420 nan 0.000 0.218 46 P C 0.988 178.290 177.300 0.004 0.000 1.150 46 P CA 1.420 64.519 63.100 -0.002 0.000 0.841 46 P CB 0.129 31.827 31.700 -0.003 0.000 0.784 47 S N -1.669 114.042 115.700 0.019 0.000 2.537 47 S HA -0.105 4.365 4.470 0.001 0.000 0.240 47 S C 1.481 176.106 174.600 0.042 0.000 0.981 47 S CA 0.876 59.092 58.200 0.026 0.000 0.948 47 S CB -0.682 62.535 63.200 0.028 0.000 0.759 47 S HN 0.157 nan 8.310 nan 0.000 0.531 48 E N 0.822 121.052 120.200 0.051 0.000 2.473 48 E HA 0.142 4.492 4.350 0.001 0.000 0.204 48 E C -0.184 176.433 176.600 0.028 0.000 0.994 48 E CA -0.082 56.372 56.400 0.090 0.000 0.945 48 E CB -0.173 29.625 29.700 0.163 0.000 0.990 48 E HN 0.544 nan 8.360 nan 0.000 0.493 49 D N 2.923 123.299 120.400 -0.039 0.000 2.472 49 D HA 0.037 4.678 4.640 0.001 0.000 0.248 49 D C -2.138 174.106 176.300 -0.093 0.000 1.174 49 D CA -1.113 52.800 54.000 -0.145 0.000 0.883 49 D CB 0.920 41.636 40.800 -0.140 0.000 1.149 49 D HN -0.119 nan 8.370 nan 0.000 0.488 50 P HA 0.095 nan 4.420 nan 0.000 0.274 50 P C 0.618 177.948 177.300 0.049 0.000 1.260 50 P CA -0.248 62.861 63.100 0.014 0.000 0.793 50 P CB 0.680 32.393 31.700 0.022 0.000 1.048 51 H N 1.264 120.345 119.070 0.018 0.000 2.524 51 H HA -0.003 4.553 4.556 0.001 0.000 0.301 51 H C 0.013 175.354 175.328 0.021 0.000 1.033 51 H CA 0.498 56.566 56.048 0.033 0.000 1.179 51 H CB -0.470 29.332 29.762 0.067 0.000 1.446 51 H HN 0.085 nan 8.280 nan 0.000 0.617 52 L N 1.307 122.604 121.223 0.123 0.000 3.290 52 L HA -0.152 4.189 4.340 0.001 0.000 0.575 52 L C -2.397 174.576 176.870 0.171 0.000 1.005 52 L CA -0.586 54.256 54.840 0.004 0.000 1.235 52 L CB -1.034 41.007 42.059 -0.030 0.000 1.196 52 L HN 0.451 nan 8.230 nan 0.000 0.640 53 P HA 0.070 nan 4.420 nan 0.000 0.272 53 P C 0.771 177.980 177.300 -0.151 0.000 1.223 53 P CA -0.422 62.709 63.100 0.051 0.000 0.784 53 P CB 0.769 32.469 31.700 0.000 0.000 0.923 54 K N 1.438 121.521 120.400 -0.528 0.000 2.059 54 K HA -0.295 4.025 4.320 0.001 0.000 0.212 54 K C 1.339 177.612 176.600 -0.545 0.000 1.050 54 K CA 2.047 57.602 56.287 -1.220 0.000 0.927 54 K CB -0.129 31.460 32.500 -1.519 0.000 0.714 54 K HN 0.377 nan 8.250 nan 0.000 0.447 55 E N 0.771 120.774 120.200 -0.329 0.000 2.021 55 E HA -0.245 4.105 4.350 0.001 0.000 0.200 55 E C 1.937 178.464 176.600 -0.122 0.000 1.015 55 E CA 1.931 58.216 56.400 -0.192 0.000 0.824 55 E CB -0.235 29.388 29.700 -0.128 0.000 0.762 55 E HN 0.347 nan 8.360 nan 0.000 0.454 56 K N 0.793 121.145 120.400 -0.081 0.000 2.074 56 K HA -0.169 4.152 4.320 0.001 0.000 0.209 56 K C 1.930 178.542 176.600 0.019 0.000 1.048 56 K CA 1.570 57.850 56.287 -0.011 0.000 0.926 56 K CB -0.118 32.366 32.500 -0.028 0.000 0.713 56 K HN 0.046 nan 8.250 nan 0.000 0.444 57 V N 1.483 121.410 119.914 0.022 0.000 2.626 57 V HA -0.199 3.922 4.120 0.001 0.000 0.252 57 V C 2.205 178.337 176.094 0.063 0.000 1.067 57 V CA 1.379 63.754 62.300 0.125 0.000 1.081 57 V CB -0.357 31.697 31.823 0.385 0.000 0.686 57 V HN 0.341 nan 8.190 nan 0.000 0.468 58 L N -0.346 120.852 121.223 -0.041 0.000 2.240 58 L HA -0.061 4.280 4.340 0.001 0.000 0.211 58 L C 2.521 179.338 176.870 -0.087 0.000 1.106 58 L CA 1.182 55.952 54.840 -0.117 0.000 0.793 58 L CB -0.419 41.531 42.059 -0.181 0.000 0.927 58 L HN 0.297 nan 8.230 nan 0.000 0.446 59 K N 0.814 121.199 120.400 -0.025 0.000 2.097 59 K HA -0.136 4.184 4.320 0.001 0.000 0.205 59 K C 2.112 178.785 176.600 0.122 0.000 1.050 59 K CA 1.004 57.305 56.287 0.025 0.000 0.938 59 K CB 0.039 32.571 32.500 0.052 0.000 0.718 59 K HN 0.233 nan 8.250 nan 0.000 0.442 60 L N -0.017 121.290 121.223 0.139 0.000 2.079 60 L HA -0.217 4.123 4.340 0.001 0.000 0.210 60 L C 2.460 179.354 176.870 0.040 0.000 1.081 60 L CA 1.415 56.314 54.840 0.098 0.000 0.752 60 L CB -0.605 41.453 42.059 -0.001 0.000 0.896 60 L HN 0.265 nan 8.230 nan 0.000 0.433 61 Y N 1.011 121.241 120.300 -0.117 0.000 2.153 61 Y HA -0.189 4.361 4.550 0.001 0.000 0.289 61 Y C 2.612 178.425 175.900 -0.145 0.000 1.127 61 Y CA 1.496 59.482 58.100 -0.190 0.000 1.131 61 Y CB -0.020 38.215 38.460 -0.375 0.000 0.995 61 Y HN -0.057 nan 8.280 nan 0.000 0.505 62 K N -0.207 120.130 120.400 -0.105 0.000 2.147 62 K HA -0.141 4.179 4.320 0.001 0.000 0.205 62 K C 2.138 178.860 176.600 0.203 0.000 1.049 62 K CA 1.613 57.857 56.287 -0.072 0.000 0.936 62 K CB -0.242 31.999 32.500 -0.432 0.000 0.722 62 K HN 0.451 nan 8.250 nan 0.000 0.446 63 S N 0.437 116.207 115.700 0.117 0.000 2.446 63 S HA 0.006 4.476 4.470 0.001 0.000 0.225 63 S C 1.991 176.649 174.600 0.097 0.000 1.016 63 S CA 0.365 58.663 58.200 0.163 0.000 0.943 63 S CB -0.092 63.234 63.200 0.209 0.000 0.786 63 S HN 0.141 nan 8.310 nan 0.000 0.508 64 M N 2.272 121.872 119.600 0.001 0.000 2.132 64 M HA -0.076 4.404 4.480 0.001 0.000 0.263 64 M C 2.694 178.961 176.300 -0.055 0.000 1.065 64 M CA 1.920 57.192 55.300 -0.046 0.000 1.122 64 M CB -0.968 31.555 32.600 -0.129 0.000 1.365 64 M HN 0.682 nan 8.290 nan 0.000 0.411 65 T N -1.005 113.479 114.554 -0.117 0.000 2.985 65 T HA -0.043 4.308 4.350 0.001 0.000 0.266 65 T C 1.793 176.517 174.700 0.041 0.000 1.076 65 T CA 0.525 62.588 62.100 -0.061 0.000 1.135 65 T CB -0.405 68.427 68.868 -0.060 0.000 0.890 65 T HN 0.326 nan 8.240 nan 0.000 0.480 66 L N -0.041 121.261 121.223 0.131 0.000 2.109 66 L HA 0.137 4.477 4.340 0.001 0.000 0.207 66 L C 2.422 179.307 176.870 0.025 0.000 1.086 66 L CA 1.155 56.043 54.840 0.080 0.000 0.760 66 L CB -0.424 41.752 42.059 0.195 0.000 0.910 66 L HN 0.324 nan 8.230 nan 0.000 0.437 67 L N 0.257 121.506 121.223 0.043 0.000 2.027 67 L HA -0.228 4.113 4.340 0.001 0.000 0.206 67 L C 2.267 179.167 176.870 0.051 0.000 1.074 67 L CA 1.818 56.672 54.840 0.022 0.000 0.745 67 L CB -0.971 41.123 42.059 0.058 0.000 0.898 67 L HN 0.284 nan 8.230 nan 0.000 0.433 68 N N -1.088 117.647 118.700 0.059 0.000 2.104 68 N HA -0.207 4.534 4.740 0.001 0.000 0.190 68 N C 1.604 177.139 175.510 0.042 0.000 1.024 68 N CA 2.017 55.118 53.050 0.085 0.000 0.853 68 N CB -0.026 38.468 38.487 0.011 0.000 1.008 68 N HN 0.449 nan 8.380 nan 0.000 0.424 69 T N 1.162 115.702 114.554 -0.023 0.000 2.788 69 T HA -0.103 4.248 4.350 0.001 0.000 0.268 69 T C 1.884 176.552 174.700 -0.054 0.000 1.044 69 T CA 1.102 63.162 62.100 -0.067 0.000 1.139 69 T CB -0.058 68.729 68.868 -0.134 0.000 0.867 69 T HN 0.314 nan 8.240 nan 0.000 0.454 70 M N 0.779 120.357 119.600 -0.036 0.000 2.156 70 M HA -0.099 4.382 4.480 0.001 0.000 0.264 70 M C 1.688 177.976 176.300 -0.020 0.000 1.067 70 M CA 1.688 56.959 55.300 -0.048 0.000 1.131 70 M CB -0.118 32.435 32.600 -0.078 0.000 1.368 70 M HN -0.027 nan 8.290 nan 0.000 0.416 71 D N 0.457 120.914 120.400 0.096 0.000 2.133 71 D HA -0.170 4.470 4.640 0.001 0.000 0.195 71 D C 2.022 178.426 176.300 0.174 0.000 0.997 71 D CA 1.403 55.539 54.000 0.228 0.000 0.840 71 D CB -0.179 40.845 40.800 0.374 0.000 0.947 71 D HN 0.437 nan 8.370 nan 0.000 0.452 72 R N 0.049 120.649 120.500 0.167 0.000 2.062 72 R HA 0.003 4.344 4.340 0.001 0.000 0.231 72 R C 2.570 178.875 176.300 0.009 0.000 1.136 72 R CA 0.814 56.995 56.100 0.135 0.000 0.948 72 R CB -0.377 29.948 30.300 0.041 0.000 0.845 72 R HN 0.243 nan 8.270 nan 0.000 0.430 73 I N 1.065 121.568 120.570 -0.110 0.000 2.335 73 I HA -0.276 3.894 4.170 0.001 0.000 0.251 73 I C 2.087 178.035 176.117 -0.282 0.000 1.129 73 I CA 1.304 62.450 61.300 -0.256 0.000 1.402 73 I CB -0.195 37.604 38.000 -0.334 0.000 1.069 73 I HN 0.182 nan 8.210 nan 0.000 0.424 74 L N -1.092 119.940 121.223 -0.318 0.000 2.202 74 L HA -0.156 4.184 4.340 0.001 0.000 0.205 74 L C 2.612 179.160 176.870 -0.537 0.000 1.083 74 L CA 0.768 55.297 54.840 -0.518 0.000 0.790 74 L CB -0.668 40.750 42.059 -1.069 0.000 0.942 74 L HN 0.185 nan 8.230 nan 0.000 0.452 75 Y N 1.136 121.134 120.300 -0.504 0.000 2.145 75 Y HA -0.262 4.289 4.550 0.001 0.000 0.286 75 Y C 2.663 178.506 175.900 -0.095 0.000 1.145 75 Y CA 1.663 59.665 58.100 -0.164 0.000 1.148 75 Y CB -0.039 38.440 38.460 0.031 0.000 0.981 75 Y HN 0.064 nan 8.280 nan 0.000 0.507 76 E N 0.030 120.160 120.200 -0.117 0.000 2.085 76 E HA -0.229 4.121 4.350 0.001 0.000 0.194 76 E C 2.509 179.006 176.600 -0.172 0.000 0.994 76 E CA 1.330 57.632 56.400 -0.164 0.000 0.801 76 E CB -0.601 29.062 29.700 -0.063 0.000 0.743 76 E HN 0.481 nan 8.360 nan 0.000 0.453 77 S N 0.191 115.818 115.700 -0.122 0.000 2.402 77 S HA -0.209 4.262 4.470 0.001 0.000 0.233 77 S C 1.870 176.427 174.600 -0.071 0.000 1.030 77 S CA 1.628 59.833 58.200 0.008 0.000 1.003 77 S CB -0.065 63.234 63.200 0.165 0.000 0.813 77 S HN 0.198 nan 8.310 nan 0.000 0.477 78 Q N 0.670 120.363 119.800 -0.178 0.000 2.096 78 Q HA 0.052 4.393 4.340 0.001 0.000 0.197 78 Q C 1.659 177.540 176.000 -0.199 0.000 0.964 78 Q CA 0.876 56.573 55.803 -0.177 0.000 0.838 78 Q CB -0.280 28.344 28.738 -0.191 0.000 0.906 78 Q HN 0.386 nan 8.270 nan 0.000 0.444 79 R N 0.723 121.038 120.500 -0.308 0.000 2.369 79 R HA -0.029 4.312 4.340 0.001 0.000 0.200 79 R C 0.785 177.006 176.300 -0.132 0.000 1.046 79 R CA 0.542 56.488 56.100 -0.256 0.000 1.057 79 R CB -0.026 30.072 30.300 -0.337 0.000 0.888 79 R HN 0.475 nan 8.270 nan 0.000 0.474 80 Q N -1.491 118.253 119.800 -0.093 0.000 2.127 80 Q HA 0.192 4.533 4.340 0.001 0.000 0.222 80 Q C 0.526 176.512 176.000 -0.022 0.000 0.794 80 Q CA 0.306 56.086 55.803 -0.038 0.000 1.010 80 Q CB 1.336 30.072 28.738 -0.003 0.000 1.170 80 Q HN 0.359 nan 8.270 nan 0.000 0.479 81 G N 1.758 110.532 108.800 -0.042 0.000 2.168 81 G HA2 -0.366 3.595 3.960 0.001 0.000 0.263 81 G HA3 -0.366 3.595 3.960 0.001 0.000 0.263 81 G C 0.941 175.822 174.900 -0.032 0.000 0.977 81 G CA 0.730 45.810 45.100 -0.033 0.000 0.659 81 G HN 0.307 nan 8.290 nan 0.000 0.533 82 R N -0.117 120.369 120.500 -0.023 0.000 2.092 82 R HA 0.150 4.490 4.340 0.001 0.000 0.231 82 R C 1.582 177.761 176.300 -0.202 0.000 1.119 82 R CA 1.644 57.733 56.100 -0.018 0.000 0.970 82 R CB -0.166 30.198 30.300 0.107 0.000 0.864 82 R HN 0.770 nan 8.270 nan 0.000 0.440 83 I N -3.190 117.249 120.570 -0.220 0.000 2.730 83 I HA 0.262 4.432 4.170 0.001 0.000 0.298 83 I C 0.939 176.997 176.117 -0.099 0.000 1.089 83 I CA -0.744 60.390 61.300 -0.277 0.000 1.041 83 I CB 2.341 40.139 38.000 -0.337 0.000 1.235 83 I HN -0.153 nan 8.210 nan 0.000 0.423 84 S N 3.302 118.979 115.700 -0.038 0.000 2.428 84 S HA 0.117 4.587 4.470 0.001 0.000 0.230 84 S C 0.113 174.811 174.600 0.164 0.000 1.014 84 S CA 0.562 58.787 58.200 0.042 0.000 0.957 84 S CB -0.224 62.998 63.200 0.037 0.000 0.784 84 S HN 0.710 nan 8.310 nan 0.000 0.499 85 F N -0.331 119.613 119.950 -0.011 0.000 2.668 85 F HA 0.681 5.208 4.527 0.001 0.000 0.309 85 F C -1.718 174.149 175.800 0.112 0.000 1.117 85 F CA -1.505 56.505 58.000 0.017 0.000 0.951 85 F CB 1.445 40.439 39.000 -0.010 0.000 1.323 85 F HN 0.032 nan 8.300 nan 0.000 0.451 86 Y N 3.694 123.460 120.300 -0.891 0.000 2.573 86 Y HA 0.662 5.213 4.550 0.001 0.000 0.328 86 Y C -1.897 173.531 175.900 -0.787 0.000 1.170 86 Y CA -1.381 56.366 58.100 -0.588 0.000 1.078 86 Y CB 1.814 40.135 38.460 -0.232 0.000 1.341 86 Y HN 0.646 nan 8.280 nan 0.000 0.459 87 M N 4.727 123.502 119.600 -1.375 0.000 2.263 87 M HA 0.424 4.905 4.480 0.001 0.000 0.295 87 M C -0.411 175.344 176.300 -0.908 0.000 1.028 87 M CA -0.888 53.858 55.300 -0.924 0.000 0.921 87 M CB 2.343 34.524 32.600 -0.698 0.000 1.601 87 M HN 0.771 nan 8.290 nan 0.000 0.440 88 T N -1.686 112.519 114.554 -0.582 0.000 2.824 88 T HA 0.419 4.769 4.350 0.001 0.000 0.277 88 T C 0.417 174.886 174.700 -0.385 0.000 0.975 88 T CA -0.672 61.085 62.100 -0.571 0.000 0.966 88 T CB 0.983 69.136 68.868 -1.192 0.000 1.054 88 T HN 0.667 nan 8.240 nan 0.000 0.533 89 N N -1.237 117.299 118.700 -0.274 0.000 2.159 89 N HA 0.084 4.824 4.740 0.001 0.000 0.217 89 N C -0.505 175.023 175.510 0.031 0.000 1.223 89 N CA -0.185 52.844 53.050 -0.035 0.000 0.896 89 N CB 0.283 38.840 38.487 0.118 0.000 1.064 89 N HN 0.683 nan 8.380 nan 0.000 0.518 90 Y N 1.318 121.597 120.300 -0.036 0.000 2.954 90 Y HA -0.130 4.420 4.550 0.001 0.000 0.351 90 Y C 1.826 177.671 175.900 -0.092 0.000 1.282 90 Y CA 0.415 58.494 58.100 -0.035 0.000 1.614 90 Y CB -0.005 38.433 38.460 -0.036 0.000 1.183 90 Y HN 0.274 nan 8.280 nan 0.000 0.566 91 G N 2.728 111.501 108.800 -0.046 0.000 2.176 91 G HA2 -0.311 3.650 3.960 0.001 0.000 0.253 91 G HA3 -0.311 3.650 3.960 0.001 0.000 0.253 91 G C 0.228 175.016 174.900 -0.187 0.000 0.979 91 G CA 0.334 45.286 45.100 -0.246 0.000 0.641 91 G HN 0.723 nan 8.290 nan 0.000 0.530 92 E N -0.434 119.665 120.200 -0.168 0.000 2.812 92 E HA 0.288 4.638 4.350 0.001 0.000 0.211 92 E C 1.244 177.532 176.600 -0.519 0.000 0.986 92 E CA -0.066 56.199 56.400 -0.225 0.000 1.119 92 E CB 0.399 30.032 29.700 -0.113 0.000 1.046 92 E HN 0.453 nan 8.360 nan 0.000 0.474 93 E N 0.393 120.369 120.200 -0.373 0.000 2.107 93 E HA -0.082 4.269 4.350 0.001 0.000 0.191 93 E C 2.096 178.537 176.600 -0.264 0.000 0.982 93 E CA 1.196 57.377 56.400 -0.365 0.000 0.809 93 E CB -0.196 29.428 29.700 -0.128 0.000 0.756 93 E HN 0.328 nan 8.360 nan 0.000 0.459 94 G N 0.033 108.727 108.800 -0.176 0.000 2.440 94 G HA2 -0.306 3.655 3.960 0.001 0.000 0.218 94 G HA3 -0.306 3.655 3.960 0.001 0.000 0.218 94 G C 1.718 176.578 174.900 -0.066 0.000 1.154 94 G CA 1.407 46.441 45.100 -0.109 0.000 0.767 94 G HN 0.238 nan 8.290 nan 0.000 0.552 95 T N 0.377 114.895 114.554 -0.059 0.000 2.665 95 T HA -0.159 4.192 4.350 0.001 0.000 0.268 95 T C 2.170 176.908 174.700 0.063 0.000 1.035 95 T CA 1.807 63.961 62.100 0.090 0.000 1.151 95 T CB -0.294 68.663 68.868 0.148 0.000 0.862 95 T HN 0.436 nan 8.240 nan 0.000 0.438 96 H N 0.148 119.167 119.070 -0.085 0.000 2.307 96 H HA 0.094 4.651 4.556 0.001 0.000 0.303 96 H C 2.493 177.745 175.328 -0.126 0.000 1.073 96 H CA 0.999 56.957 56.048 -0.150 0.000 1.338 96 H CB -1.044 28.659 29.762 -0.098 0.000 1.389 96 H HN 0.246 nan 8.280 nan 0.000 0.503 97 V N 0.625 120.554 119.914 0.024 0.000 2.427 97 V HA -0.106 4.014 4.120 0.001 0.000 0.248 97 V C 2.659 178.628 176.094 -0.208 0.000 1.051 97 V CA 1.627 63.864 62.300 -0.105 0.000 1.048 97 V CB -1.221 30.571 31.823 -0.053 0.000 0.666 97 V HN 0.542 nan 8.190 nan 0.000 0.456 98 G N 1.014 109.761 108.800 -0.087 0.000 2.511 98 G HA2 -0.310 3.651 3.960 0.001 0.000 0.216 98 G HA3 -0.310 3.651 3.960 0.001 0.000 0.216 98 G C 1.912 176.813 174.900 0.002 0.000 1.218 98 G CA 1.714 46.818 45.100 0.006 0.000 0.788 98 G HN 0.626 nan 8.290 nan 0.000 0.560 99 S N 1.662 117.328 115.700 -0.057 0.000 2.359 99 S HA -0.095 4.375 4.470 0.001 0.000 0.223 99 S C 2.637 177.181 174.600 -0.093 0.000 1.039 99 S CA 2.138 60.268 58.200 -0.118 0.000 1.042 99 S CB -0.873 62.104 63.200 -0.372 0.000 0.915 99 S HN 0.805 nan 8.310 nan 0.000 0.439 100 A N 2.408 125.166 122.820 -0.103 0.000 1.908 100 A HA 0.173 4.493 4.320 0.001 0.000 0.218 100 A C 2.586 180.079 177.584 -0.152 0.000 1.181 100 A CA 2.181 54.178 52.037 -0.067 0.000 0.627 100 A CB -1.575 17.411 19.000 -0.023 0.000 0.818 100 A HN 1.011 nan 8.150 nan 0.000 0.445 101 A N -0.419 122.120 122.820 -0.468 0.000 1.972 101 A HA 0.214 4.535 4.320 0.001 0.000 0.219 101 A C 2.303 179.994 177.584 0.178 0.000 1.169 101 A CA 1.789 53.673 52.037 -0.254 0.000 0.635 101 A CB -0.777 18.068 19.000 -0.259 0.000 0.810 101 A HN 1.135 nan 8.150 nan 0.000 0.446 102 A N -1.066 121.776 122.820 0.037 0.000 2.235 102 A HA 0.426 4.746 4.320 0.001 0.000 0.208 102 A C 0.857 178.389 177.584 -0.088 0.000 1.172 102 A CA 0.082 51.992 52.037 -0.212 0.000 0.786 102 A CB -0.334 18.378 19.000 -0.481 0.000 0.804 102 A HN 0.436 nan 8.150 nan 0.000 0.479 103 L N -0.273 120.953 121.223 0.005 0.000 2.375 103 L HA 0.310 4.651 4.340 0.001 0.000 0.268 103 L C -0.198 176.718 176.870 0.078 0.000 1.058 103 L CA -0.872 53.986 54.840 0.030 0.000 0.803 103 L CB 1.041 43.135 42.059 0.058 0.000 1.212 103 L HN 0.152 nan 8.230 nan 0.000 0.451 104 D N 0.880 121.312 120.400 0.053 0.000 2.225 104 D HA 0.061 4.701 4.640 0.001 0.000 0.248 104 D C 0.647 177.001 176.300 0.090 0.000 1.096 104 D CA -0.261 53.777 54.000 0.063 0.000 0.863 104 D CB 1.133 41.948 40.800 0.025 0.000 1.156 104 D HN 0.422 nan 8.370 nan 0.000 0.450 105 N N 1.887 120.657 118.700 0.117 0.000 2.258 105 N HA -0.192 4.549 4.740 0.001 0.000 0.187 105 N C 1.399 177.032 175.510 0.204 0.000 1.012 105 N CA 1.053 54.198 53.050 0.158 0.000 0.870 105 N CB -0.028 38.541 38.487 0.137 0.000 0.977 105 N HN 0.448 nan 8.380 nan 0.000 0.434 106 T N 0.735 115.346 114.554 0.095 0.000 3.113 106 T HA -0.032 4.319 4.350 0.001 0.000 0.256 106 T C 0.029 174.593 174.700 -0.227 0.000 1.131 106 T CA -0.153 61.898 62.100 -0.081 0.000 1.074 106 T CB -0.068 68.744 68.868 -0.093 0.000 0.944 106 T HN 0.057 nan 8.240 nan 0.000 0.516 107 D N 1.628 121.999 120.400 -0.048 0.000 2.414 107 D HA 0.118 4.758 4.640 0.001 0.000 0.242 107 D C 0.006 176.305 176.300 -0.001 0.000 1.129 107 D CA -0.015 53.964 54.000 -0.037 0.000 0.885 107 D CB 0.773 41.575 40.800 0.003 0.000 1.198 107 D HN 0.325 nan 8.370 nan 0.000 0.437 108 L N 2.023 123.253 121.223 0.010 0.000 2.331 108 L HA 0.187 4.528 4.340 0.001 0.000 0.278 108 L C -0.445 176.488 176.870 0.105 0.000 1.106 108 L CA -0.471 54.412 54.840 0.072 0.000 0.824 108 L CB 1.094 43.243 42.059 0.150 0.000 1.142 108 L HN 0.022 nan 8.230 nan 0.000 0.443 109 V N 4.760 124.672 119.914 -0.003 0.000 2.459 109 V HA 0.417 4.537 4.120 0.001 0.000 0.295 109 V C -0.679 175.222 176.094 -0.322 0.000 1.029 109 V CA -0.462 61.797 62.300 -0.069 0.000 0.874 109 V CB 1.694 33.432 31.823 -0.142 0.000 0.985 109 V HN 0.392 nan 8.190 nan 0.000 0.438 110 F N 2.585 122.431 119.950 -0.174 0.000 2.507 110 F HA 0.805 5.332 4.527 0.001 0.000 0.328 110 F C 0.683 176.445 175.800 -0.062 0.000 1.136 110 F CA -0.316 57.595 58.000 -0.148 0.000 0.930 110 F CB 2.190 41.176 39.000 -0.023 0.000 1.166 110 F HN 0.619 nan 8.300 nan 0.000 0.436 111 G N 1.733 110.517 108.800 -0.026 0.000 3.140 111 G HA2 0.404 4.365 3.960 0.001 0.000 0.271 111 G HA3 0.404 4.365 3.960 0.001 0.000 0.271 111 G C -0.336 174.615 174.900 0.086 0.000 1.370 111 G CA -0.318 44.823 45.100 0.068 0.000 1.014 111 G HN 0.550 nan 8.290 nan 0.000 0.541 112 Q N -2.075 117.719 119.800 -0.010 0.000 2.389 112 Q HA 0.205 4.545 4.340 0.001 0.000 0.198 112 Q C 0.920 176.781 176.000 -0.230 0.000 0.967 112 Q CA 1.335 57.020 55.803 -0.196 0.000 0.863 112 Q CB 0.220 28.682 28.738 -0.461 0.000 0.987 112 Q HN 0.806 nan 8.270 nan 0.000 0.557 113 Y N -3.730 116.573 120.300 0.005 0.000 3.292 113 Y HA 0.291 4.842 4.550 0.001 0.000 0.361 113 Y C -0.103 175.724 175.900 -0.122 0.000 0.968 113 Y CA -0.381 57.654 58.100 -0.108 0.000 1.004 113 Y CB -0.703 37.635 38.460 -0.204 0.000 1.333 113 Y HN 0.014 nan 8.280 nan 0.000 0.478 114 R N 1.585 122.074 120.500 -0.017 0.000 3.135 114 R HA 0.493 4.834 4.340 0.001 0.000 0.343 114 R C -0.931 175.268 176.300 -0.167 0.000 1.227 114 R CA 0.105 56.227 56.100 0.037 0.000 1.227 114 R CB 0.164 30.540 30.300 0.128 0.000 1.436 114 R HN 0.304 nan 8.270 nan 0.000 0.595 115 E N -0.629 119.324 120.200 -0.412 0.000 3.586 115 E HA 0.179 4.530 4.350 0.001 0.000 0.175 115 E C 0.360 176.583 176.600 -0.627 0.000 0.980 115 E CA 0.018 55.736 56.400 -1.138 0.000 1.391 115 E CB 1.265 30.418 29.700 -0.912 0.000 1.101 115 E HN 0.372 nan 8.360 nan 0.000 0.440 116 A N 0.524 123.187 122.820 -0.261 0.000 2.076 116 A HA -0.055 4.265 4.320 0.001 0.000 0.220 116 A C 2.143 179.754 177.584 0.045 0.000 1.160 116 A CA 1.735 53.780 52.037 0.013 0.000 0.653 116 A CB -0.636 18.400 19.000 0.060 0.000 0.801 116 A HN 0.408 nan 8.150 nan 0.000 0.455 117 G N -0.494 108.356 108.800 0.082 0.000 2.432 117 G HA2 -0.093 3.868 3.960 0.001 0.000 0.219 117 G HA3 -0.093 3.868 3.960 0.001 0.000 0.219 117 G C 1.449 176.457 174.900 0.180 0.000 1.135 117 G CA 1.104 46.354 45.100 0.250 0.000 0.767 117 G HN 0.317 nan 8.290 nan 0.000 0.550 118 V N 0.807 120.741 119.914 0.034 0.000 2.332 118 V HA -0.173 3.947 4.120 0.001 0.000 0.248 118 V C 2.874 179.084 176.094 0.192 0.000 1.055 118 V CA 1.548 63.909 62.300 0.102 0.000 1.038 118 V CB -0.414 31.434 31.823 0.042 0.000 0.651 118 V HN 0.351 nan 8.190 nan 0.000 0.450 119 L N -1.584 119.706 121.223 0.113 0.000 2.072 119 L HA -0.173 4.167 4.340 0.001 0.000 0.205 119 L C 2.484 179.479 176.870 0.208 0.000 1.079 119 L CA 1.540 56.400 54.840 0.032 0.000 0.752 119 L CB -0.429 41.455 42.059 -0.290 0.000 0.906 119 L HN 0.335 nan 8.230 nan 0.000 0.436 120 M N -0.840 118.968 119.600 0.346 0.000 2.082 120 M HA -0.316 4.165 4.480 0.001 0.000 0.258 120 M C 2.202 178.645 176.300 0.239 0.000 1.069 120 M CA 2.007 57.512 55.300 0.343 0.000 1.102 120 M CB -0.621 32.142 32.600 0.272 0.000 1.336 120 M HN 0.177 nan 8.290 nan 0.000 0.404 121 Y N 0.290 120.671 120.300 0.135 0.000 2.181 121 Y HA -0.117 4.433 4.550 0.001 0.000 0.288 121 Y C 1.602 177.559 175.900 0.096 0.000 1.146 121 Y CA 1.754 59.917 58.100 0.105 0.000 1.164 121 Y CB -0.138 38.380 38.460 0.097 0.000 0.982 121 Y HN 0.159 nan 8.280 nan 0.000 0.515 122 R N 1.183 121.763 120.500 0.133 0.000 2.391 122 R HA -0.043 4.298 4.340 0.001 0.000 0.225 122 R C -0.532 175.779 176.300 0.019 0.000 1.079 122 R CA 0.710 56.846 56.100 0.059 0.000 1.147 122 R CB -0.581 29.796 30.300 0.128 0.000 1.103 122 R HN 0.321 nan 8.270 nan 0.000 0.499 123 D N 0.021 120.420 120.400 -0.001 0.000 2.689 123 D HA -0.265 4.375 4.640 0.001 0.000 0.237 123 D C -0.805 175.512 176.300 0.027 0.000 1.148 123 D CA 1.074 55.078 54.000 0.007 0.000 0.656 123 D CB -1.235 39.542 40.800 -0.039 0.000 1.050 123 D HN 0.301 nan 8.370 nan 0.000 0.426 124 Y N 0.314 120.533 120.300 -0.136 0.000 2.377 124 Y HA 0.332 4.882 4.550 0.001 0.000 0.330 124 Y C -1.887 173.841 175.900 -0.286 0.000 1.108 124 Y CA -2.168 55.737 58.100 -0.326 0.000 1.308 124 Y CB 0.661 38.715 38.460 -0.678 0.000 1.216 124 Y HN -0.103 nan 8.280 nan 0.000 0.518 125 P HA -0.003 nan 4.420 nan 0.000 0.263 125 P C 0.639 177.712 177.300 -0.378 0.000 1.195 125 P CA 0.477 63.298 63.100 -0.464 0.000 0.762 125 P CB 0.593 31.989 31.700 -0.506 0.000 0.799 126 L N 2.436 123.619 121.223 -0.067 0.000 2.079 126 L HA -0.228 4.113 4.340 0.001 0.000 0.210 126 L C 2.325 179.215 176.870 0.033 0.000 1.081 126 L CA 1.594 56.501 54.840 0.111 0.000 0.752 126 L CB -0.565 41.549 42.059 0.093 0.000 0.896 126 L HN 0.533 nan 8.230 nan 0.000 0.433 127 E N 0.797 120.950 120.200 -0.079 0.000 2.070 127 E HA -0.255 4.095 4.350 0.001 0.000 0.197 127 E C 2.299 178.836 176.600 -0.104 0.000 1.004 127 E CA 1.472 57.820 56.400 -0.087 0.000 0.805 127 E CB -0.078 29.549 29.700 -0.121 0.000 0.744 127 E HN 0.508 nan 8.360 nan 0.000 0.451 128 L N -0.290 120.762 121.223 -0.284 0.000 2.141 128 L HA -0.116 4.224 4.340 0.001 0.000 0.209 128 L C 2.509 179.351 176.870 -0.046 0.000 1.094 128 L CA 0.811 55.473 54.840 -0.297 0.000 0.763 128 L CB -0.484 41.109 42.059 -0.776 0.000 0.908 128 L HN 0.197 nan 8.230 nan 0.000 0.437 129 F N -0.391 119.510 119.950 -0.081 0.000 2.095 129 F HA -0.303 4.224 4.527 0.001 0.000 0.298 129 F C 2.602 178.505 175.800 0.171 0.000 1.104 129 F CA 1.154 59.137 58.000 -0.028 0.000 1.232 129 F CB -0.079 38.873 39.000 -0.080 0.000 0.987 129 F HN 0.043 nan 8.300 nan 0.000 0.475 130 M N -0.054 119.755 119.600 0.349 0.000 2.132 130 M HA -0.106 4.374 4.480 0.001 0.000 0.263 130 M C 2.334 178.837 176.300 0.337 0.000 1.065 130 M CA 1.620 57.127 55.300 0.346 0.000 1.122 130 M CB -0.780 31.940 32.600 0.200 0.000 1.365 130 M HN 0.119 nan 8.290 nan 0.000 0.411 131 A N -0.750 122.186 122.820 0.194 0.000 1.908 131 A HA -0.237 4.083 4.320 0.001 0.000 0.218 131 A C 2.197 179.921 177.584 0.233 0.000 1.181 131 A CA 1.812 53.944 52.037 0.157 0.000 0.627 131 A CB -0.788 18.253 19.000 0.068 0.000 0.818 131 A HN 0.531 nan 8.150 nan 0.000 0.445 132 Q N -0.244 119.733 119.800 0.296 0.000 2.046 132 Q HA -0.164 4.176 4.340 0.001 0.000 0.200 132 Q C 2.278 178.458 176.000 0.300 0.000 0.975 132 Q CA 2.047 58.041 55.803 0.318 0.000 0.836 132 Q CB -0.657 28.361 28.738 0.466 0.000 0.896 132 Q HN 0.679 nan 8.270 nan 0.000 0.428 133 C N -0.063 119.459 119.300 0.370 0.000 2.422 133 C HA -0.135 4.325 4.460 0.001 0.000 0.279 133 C C 2.365 177.398 174.990 0.072 0.000 1.305 133 C CA 0.440 59.608 59.018 0.250 0.000 1.757 133 C CB -1.338 26.579 27.740 0.295 0.000 1.962 133 C HN 0.492 nan 8.230 nan 0.000 0.499 134 Y N 0.234 120.598 120.300 0.107 0.000 2.517 134 Y HA 0.230 4.781 4.550 0.001 0.000 0.281 134 Y C 2.105 178.014 175.900 0.016 0.000 1.125 134 Y CA 1.019 59.139 58.100 0.033 0.000 1.283 134 Y CB -0.415 38.034 38.460 -0.018 0.000 1.042 134 Y HN 0.358 nan 8.280 nan 0.000 0.547 135 G N 1.545 110.447 108.800 0.170 0.000 2.198 135 G HA2 -0.342 3.618 3.960 0.001 0.000 0.260 135 G HA3 -0.342 3.618 3.960 0.001 0.000 0.260 135 G C 0.108 175.053 174.900 0.076 0.000 1.025 135 G CA 0.484 45.648 45.100 0.106 0.000 0.769 135 G HN 0.616 nan 8.290 nan 0.000 0.507 136 N N -0.751 118.003 118.700 0.090 0.000 2.366 136 N HA 0.504 5.244 4.740 0.001 0.000 0.277 136 N C 2.161 177.689 175.510 0.030 0.000 1.275 136 N CA -0.407 52.661 53.050 0.029 0.000 0.964 136 N CB 0.690 39.176 38.487 -0.002 0.000 1.167 136 N HN 0.444 nan 8.380 nan 0.000 0.568 137 I N -2.814 117.763 120.570 0.011 0.000 2.286 137 I HA -0.169 4.001 4.170 0.001 0.000 0.248 137 I C 1.733 177.862 176.117 0.020 0.000 1.115 137 I CA 1.228 62.541 61.300 0.022 0.000 1.392 137 I CB -0.449 37.559 38.000 0.014 0.000 1.065 137 I HN 0.360 nan 8.210 nan 0.000 0.418 138 S N 0.243 115.946 115.700 0.005 0.000 2.507 138 S HA -0.120 4.351 4.470 0.001 0.000 0.235 138 S C 0.616 175.227 174.600 0.019 0.000 0.988 138 S CA 0.689 58.888 58.200 -0.002 0.000 0.944 138 S CB -0.847 62.336 63.200 -0.028 0.000 0.762 138 S HN 0.587 nan 8.310 nan 0.000 0.526 139 D N 1.736 122.165 120.400 0.048 0.000 2.382 139 D HA 0.039 4.679 4.640 0.001 0.000 0.259 139 D C 1.161 177.504 176.300 0.072 0.000 1.224 139 D CA -0.170 53.878 54.000 0.080 0.000 0.894 139 D CB 0.379 41.245 40.800 0.110 0.000 1.127 139 D HN -0.075 nan 8.370 nan 0.000 0.487 140 L N 3.536 124.804 121.223 0.074 0.000 2.456 140 L HA 0.096 4.436 4.340 0.001 0.000 0.224 140 L C 2.108 179.021 176.870 0.073 0.000 1.148 140 L CA 1.039 55.918 54.840 0.065 0.000 0.825 140 L CB -1.583 40.515 42.059 0.065 0.000 0.937 140 L HN 0.591 nan 8.230 nan 0.000 0.450 141 G N -0.099 108.755 108.800 0.089 0.000 2.712 141 G HA2 -0.109 3.852 3.960 0.001 0.000 0.212 141 G HA3 -0.109 3.852 3.960 0.001 0.000 0.212 141 G C 0.904 175.846 174.900 0.070 0.000 1.142 141 G CA -0.084 45.066 45.100 0.083 0.000 0.789 141 G HN 0.469 nan 8.290 nan 0.000 0.535 142 K N -1.165 119.280 120.400 0.074 0.000 3.161 142 K HA -0.169 4.152 4.320 0.001 0.000 0.270 142 K C 1.166 177.812 176.600 0.076 0.000 1.115 142 K CA 0.175 56.505 56.287 0.072 0.000 0.789 142 K CB -1.927 30.612 32.500 0.066 0.000 1.256 142 K HN 0.971 nan 8.250 nan 0.000 0.492 143 G N 0.489 109.338 108.800 0.081 0.000 2.337 143 G HA2 -0.393 3.567 3.960 0.001 0.000 0.290 143 G HA3 -0.393 3.567 3.960 0.001 0.000 0.290 143 G C 0.834 175.766 174.900 0.054 0.000 1.003 143 G CA 1.104 46.251 45.100 0.078 0.000 0.825 143 G HN 0.595 nan 8.290 nan 0.000 0.509 144 R N -0.947 119.574 120.500 0.035 0.000 2.200 144 R HA 0.114 4.455 4.340 0.001 0.000 0.208 144 R C 1.436 177.711 176.300 -0.042 0.000 1.033 144 R CA 0.870 56.969 56.100 -0.001 0.000 1.000 144 R CB 0.138 30.436 30.300 -0.004 0.000 0.906 144 R HN 0.574 nan 8.270 nan 0.000 0.462 145 Q N -0.165 119.607 119.800 -0.047 0.000 2.378 145 Q HA 0.352 4.692 4.340 0.001 0.000 0.276 145 Q C -0.476 175.438 176.000 -0.142 0.000 1.083 145 Q CA -0.852 54.858 55.803 -0.154 0.000 0.856 145 Q CB 2.091 30.715 28.738 -0.190 0.000 1.383 145 Q HN -0.021 nan 8.270 nan 0.000 0.458 146 M N 1.424 120.842 119.600 -0.303 0.000 2.207 146 M HA 0.166 4.646 4.480 0.001 0.000 0.311 146 M C -2.130 174.263 176.300 0.155 0.000 1.127 146 M CA -1.216 54.020 55.300 -0.106 0.000 1.181 146 M CB -0.149 32.326 32.600 -0.208 0.000 1.409 146 M HN 0.247 nan 8.290 nan 0.000 0.461 147 P HA 0.055 nan 4.420 nan 0.000 0.270 147 P C 0.204 177.599 177.300 0.158 0.000 1.223 147 P CA 0.008 63.248 63.100 0.234 0.000 0.785 147 P CB 0.541 32.398 31.700 0.263 0.000 0.923 148 V N -0.780 119.002 119.914 -0.220 0.000 1.333 148 V HA -0.241 3.879 4.120 0.001 0.000 0.084 148 V C 0.556 176.091 176.094 -0.932 0.000 2.194 148 V CA 1.400 63.194 62.300 -0.843 0.000 3.006 148 V CB -2.305 29.259 31.823 -0.431 0.000 1.399 148 V HN 0.770 nan 8.190 nan 0.000 1.053 149 H N 0.076 118.903 119.070 -0.405 0.000 2.768 149 H HA 0.262 4.818 4.556 0.001 0.000 0.219 149 H C 0.463 175.753 175.328 -0.064 0.000 1.898 149 H CA 0.041 55.998 56.048 -0.152 0.000 1.313 149 H CB -0.348 29.392 29.762 -0.036 0.000 1.701 149 H HN 0.596 nan 8.280 nan 0.000 0.534 150 Y N 0.230 120.589 120.300 0.098 0.000 2.296 150 Y HA 0.353 4.904 4.550 0.001 0.000 0.343 150 Y C 1.402 177.259 175.900 -0.071 0.000 1.292 150 Y CA -0.472 57.593 58.100 -0.058 0.000 1.490 150 Y CB 1.009 39.295 38.460 -0.289 0.000 1.359 150 Y HN 0.421 nan 8.280 nan 0.000 0.599 151 G N -0.833 107.964 108.800 -0.005 0.000 2.596 151 G HA2 0.421 4.381 3.960 0.001 0.000 0.296 151 G HA3 0.421 4.381 3.960 0.001 0.000 0.296 151 G C -2.447 172.408 174.900 -0.076 0.000 1.513 151 G CA -0.589 44.542 45.100 0.053 0.000 0.851 151 G HN 0.799 nan 8.290 nan 0.000 0.548 152 C N 2.643 121.926 119.300 -0.029 0.000 2.817 152 C HA 0.559 5.020 4.460 0.001 0.000 0.385 152 C C 1.239 176.223 174.990 -0.009 0.000 1.050 152 C CA -0.714 58.284 59.018 -0.033 0.000 1.245 152 C CB 1.059 28.727 27.740 -0.119 0.000 1.706 152 C HN 1.038 nan 8.230 nan 0.000 0.488 153 K N 2.404 122.800 120.400 -0.007 0.000 2.217 153 K HA -0.062 4.259 4.320 0.001 0.000 0.202 153 K C 1.473 177.990 176.600 -0.138 0.000 1.051 153 K CA 1.779 58.054 56.287 -0.020 0.000 0.952 153 K CB 0.192 32.699 32.500 0.011 0.000 0.736 153 K HN 0.853 nan 8.250 nan 0.000 0.453 154 E N 0.081 120.191 120.200 -0.149 0.000 2.072 154 E HA -0.081 4.269 4.350 0.001 0.000 0.190 154 E C 1.401 177.744 176.600 -0.429 0.000 0.982 154 E CA 0.686 56.939 56.400 -0.245 0.000 0.803 154 E CB 0.234 29.872 29.700 -0.104 0.000 0.755 154 E HN 0.206 nan 8.360 nan 0.000 0.453 155 R N 0.597 120.952 120.500 -0.241 0.000 2.356 155 R HA 0.069 4.410 4.340 0.001 0.000 0.234 155 R C -0.408 175.858 176.300 -0.056 0.000 0.929 155 R CA 0.049 56.063 56.100 -0.143 0.000 1.084 155 R CB -0.304 29.983 30.300 -0.023 0.000 1.105 155 R HN 0.297 nan 8.270 nan 0.000 0.515 156 H N -0.094 119.014 119.070 0.063 0.000 2.672 156 H HA -0.215 4.341 4.556 0.001 0.000 0.325 156 H C -0.938 174.417 175.328 0.045 0.000 1.158 156 H CA 0.828 56.899 56.048 0.040 0.000 1.134 156 H CB -2.205 27.578 29.762 0.035 0.000 1.553 156 H HN 0.276 nan 8.280 nan 0.000 0.419 157 F N 0.811 120.726 119.950 -0.058 0.000 2.434 157 F HA 0.368 4.896 4.527 0.001 0.000 0.367 157 F C 0.057 175.757 175.800 -0.168 0.000 1.093 157 F CA -0.853 57.081 58.000 -0.108 0.000 1.085 157 F CB 0.737 39.654 39.000 -0.140 0.000 1.322 157 F HN -0.054 nan 8.300 nan 0.000 0.452 158 V N 4.409 124.103 119.914 -0.367 0.000 2.584 158 V HA -0.109 4.011 4.120 0.001 0.000 0.303 158 V C 0.801 176.843 176.094 -0.087 0.000 1.035 158 V CA 0.431 62.494 62.300 -0.396 0.000 1.172 158 V CB 0.109 31.296 31.823 -1.061 0.000 0.896 158 V HN 0.747 nan 8.190 nan 0.000 0.486 159 T N 7.181 121.760 114.554 0.042 0.000 2.866 159 T HA 0.124 4.475 4.350 0.001 0.000 0.293 159 T C 0.296 175.086 174.700 0.150 0.000 1.005 159 T CA 0.231 62.420 62.100 0.148 0.000 1.162 159 T CB -0.188 68.745 68.868 0.108 0.000 0.968 159 T HN 0.388 nan 8.240 nan 0.000 0.530 160 I N 3.414 124.130 120.570 0.243 0.000 2.696 160 I HA 0.164 4.334 4.170 0.001 0.000 0.284 160 I C 0.919 177.191 176.117 0.259 0.000 1.129 160 I CA 0.111 61.545 61.300 0.223 0.000 1.410 160 I CB 0.694 38.825 38.000 0.217 0.000 1.399 160 I HN 0.714 nan 8.210 nan 0.000 0.579 161 S N 2.621 118.467 115.700 0.243 0.000 2.599 161 S HA 0.381 4.851 4.470 0.001 0.000 0.287 161 S C 0.330 175.105 174.600 0.293 0.000 1.105 161 S CA -0.775 57.584 58.200 0.266 0.000 0.899 161 S CB 1.848 65.138 63.200 0.151 0.000 1.100 161 S HN 0.534 nan 8.310 nan 0.000 0.482 162 S N 0.917 116.793 115.700 0.294 0.000 2.387 162 S HA 0.110 4.581 4.470 0.001 0.000 0.226 162 S C -1.940 172.771 174.600 0.185 0.000 1.026 162 S CA 0.503 58.868 58.200 0.276 0.000 0.972 162 S CB -1.528 61.780 63.200 0.180 0.000 0.814 162 S HN 0.656 nan 8.310 nan 0.000 0.477 163 P HA 0.136 nan 4.420 nan 0.000 0.260 163 P C -0.723 176.639 177.300 0.102 0.000 1.207 163 P CA -0.120 63.032 63.100 0.087 0.000 0.780 163 P CB 0.076 31.807 31.700 0.052 0.000 0.789 164 L N 3.304 124.593 121.223 0.110 0.000 2.485 164 L HA 0.152 4.492 4.340 0.001 0.000 0.275 164 L C 1.532 178.427 176.870 0.042 0.000 1.207 164 L CA 1.260 56.162 54.840 0.105 0.000 0.855 164 L CB -1.061 41.069 42.059 0.119 0.000 1.114 164 L HN 0.700 nan 8.230 nan 0.000 0.485 165 A N 1.410 124.247 122.820 0.029 0.000 3.661 165 A HA -0.319 4.002 4.320 0.001 0.000 0.269 165 A C 1.807 179.357 177.584 -0.056 0.000 1.056 165 A CA 1.832 53.840 52.037 -0.049 0.000 1.159 165 A CB -2.522 16.408 19.000 -0.117 0.000 1.105 165 A HN 0.911 nan 8.150 nan 0.000 0.907 166 T N -1.142 113.408 114.554 -0.007 0.000 2.833 166 T HA -0.193 4.158 4.350 0.001 0.000 0.269 166 T C 1.844 176.545 174.700 0.002 0.000 1.054 166 T CA 1.710 63.803 62.100 -0.012 0.000 1.135 166 T CB -0.431 68.448 68.868 0.018 0.000 0.869 166 T HN 1.087 nan 8.240 nan 0.000 0.466 167 Q N 1.525 121.361 119.800 0.061 0.000 2.291 167 Q HA -0.004 4.336 4.340 0.001 0.000 0.205 167 Q C 2.255 178.245 176.000 -0.016 0.000 0.970 167 Q CA 0.943 56.815 55.803 0.116 0.000 0.876 167 Q CB -0.844 28.060 28.738 0.276 0.000 0.935 167 Q HN 0.621 nan 8.270 nan 0.000 0.455 168 I N 1.793 122.344 120.570 -0.031 0.000 2.091 168 I HA -0.241 3.929 4.170 0.001 0.000 0.239 168 I C -0.468 175.596 176.117 -0.088 0.000 1.061 168 I CA 1.685 62.956 61.300 -0.049 0.000 1.317 168 I CB -1.732 36.151 38.000 -0.195 0.000 1.031 168 I HN 0.188 nan 8.210 nan 0.000 0.401 169 P HA -0.146 nan 4.420 nan 0.000 0.217 169 P C 1.516 178.693 177.300 -0.205 0.000 1.150 169 P CA 1.330 64.300 63.100 -0.217 0.000 0.832 169 P CB -0.021 31.499 31.700 -0.300 0.000 0.787 170 Q N -0.458 119.225 119.800 -0.195 0.000 2.061 170 Q HA -0.160 4.180 4.340 0.001 0.000 0.204 170 Q C 2.284 178.007 176.000 -0.462 0.000 0.984 170 Q CA 1.814 57.495 55.803 -0.202 0.000 0.846 170 Q CB -0.847 27.857 28.738 -0.058 0.000 0.902 170 Q HN 0.151 nan 8.270 nan 0.000 0.421 171 A N 0.281 122.616 122.820 -0.807 0.000 1.892 171 A HA -0.191 4.130 4.320 0.001 0.000 0.218 171 A C 2.339 179.649 177.584 -0.456 0.000 1.188 171 A CA 1.680 53.035 52.037 -1.138 0.000 0.631 171 A CB -0.927 17.593 19.000 -0.800 0.000 0.822 171 A HN 0.243 nan 8.150 nan 0.000 0.447 172 V N -0.116 119.668 119.914 -0.216 0.000 2.332 172 V HA -0.206 3.914 4.120 0.001 0.000 0.248 172 V C 2.791 178.877 176.094 -0.014 0.000 1.055 172 V CA 2.014 64.278 62.300 -0.060 0.000 1.038 172 V CB -1.432 30.430 31.823 0.065 0.000 0.651 172 V HN 0.646 nan 8.190 nan 0.000 0.450 173 G N -0.460 108.311 108.800 -0.048 0.000 2.421 173 G HA2 -0.218 3.742 3.960 0.001 0.000 0.216 173 G HA3 -0.218 3.742 3.960 0.001 0.000 0.216 173 G C 1.796 176.736 174.900 0.067 0.000 1.171 173 G CA 1.031 46.147 45.100 0.026 0.000 0.775 173 G HN 0.609 nan 8.290 nan 0.000 0.543 174 A N 1.243 124.053 122.820 -0.015 0.000 1.908 174 A HA 0.171 4.492 4.320 0.001 0.000 0.218 174 A C 2.821 180.432 177.584 0.046 0.000 1.181 174 A CA 2.464 54.528 52.037 0.046 0.000 0.627 174 A CB -0.835 18.205 19.000 0.066 0.000 0.818 174 A HN 0.855 nan 8.150 nan 0.000 0.445 175 A N -1.797 121.023 122.820 -0.000 0.000 1.933 175 A HA -0.098 4.222 4.320 0.001 0.000 0.218 175 A C 2.128 179.736 177.584 0.040 0.000 1.175 175 A CA 1.648 53.685 52.037 -0.000 0.000 0.628 175 A CB -0.760 18.212 19.000 -0.047 0.000 0.814 175 A HN 0.702 nan 8.150 nan 0.000 0.444 176 Y N 0.599 120.889 120.300 -0.017 0.000 2.145 176 Y HA -0.108 4.442 4.550 0.001 0.000 0.286 176 Y C 2.712 178.615 175.900 0.005 0.000 1.145 176 Y CA 1.300 59.400 58.100 0.001 0.000 1.148 176 Y CB -0.597 37.875 38.460 0.019 0.000 0.981 176 Y HN 0.325 nan 8.280 nan 0.000 0.507 177 A N 0.664 123.553 122.820 0.114 0.000 1.873 177 A HA -0.267 4.053 4.320 0.001 0.000 0.218 177 A C 2.472 180.027 177.584 -0.047 0.000 1.193 177 A CA 2.583 54.645 52.037 0.042 0.000 0.629 177 A CB -1.726 17.324 19.000 0.083 0.000 0.826 177 A HN 0.650 nan 8.150 nan 0.000 0.447 178 A N -0.297 122.506 122.820 -0.029 0.000 1.859 178 A HA -0.307 4.013 4.320 0.001 0.000 0.218 178 A C 2.142 179.669 177.584 -0.095 0.000 1.209 178 A CA 2.618 54.627 52.037 -0.048 0.000 0.639 178 A CB -0.798 18.182 19.000 -0.034 0.000 0.835 178 A HN 0.601 nan 8.150 nan 0.000 0.450 179 K N -0.919 119.396 120.400 -0.141 0.000 2.052 179 K HA -0.261 4.059 4.320 0.001 0.000 0.215 179 K C 2.281 178.765 176.600 -0.193 0.000 1.053 179 K CA 1.945 58.124 56.287 -0.179 0.000 0.934 179 K CB -0.228 32.115 32.500 -0.261 0.000 0.717 179 K HN 0.398 nan 8.250 nan 0.000 0.450 180 R N -0.486 119.856 120.500 -0.263 0.000 2.127 180 R HA -0.121 4.219 4.340 0.001 0.000 0.238 180 R C 2.115 178.354 176.300 -0.101 0.000 1.134 180 R CA 1.243 57.227 56.100 -0.194 0.000 0.975 180 R CB -0.309 29.876 30.300 -0.192 0.000 0.865 180 R HN 0.321 nan 8.270 nan 0.000 0.447 181 A N 0.626 123.398 122.820 -0.081 0.000 2.169 181 A HA -0.040 4.281 4.320 0.001 0.000 0.212 181 A C 0.461 178.018 177.584 -0.044 0.000 1.153 181 A CA 0.244 52.253 52.037 -0.047 0.000 0.756 181 A CB -0.119 18.862 19.000 -0.033 0.000 0.813 181 A HN 0.411 nan 8.150 nan 0.000 0.471 182 N N -2.470 116.196 118.700 -0.056 0.000 2.740 182 N HA -0.217 4.523 4.740 0.001 0.000 0.248 182 N C 0.663 176.151 175.510 -0.037 0.000 1.062 182 N CA 0.863 53.885 53.050 -0.046 0.000 0.704 182 N CB -1.291 37.175 38.487 -0.036 0.000 0.968 182 N HN 0.564 nan 8.380 nan 0.000 0.547 183 A N 0.920 123.715 122.820 -0.041 0.000 2.172 183 A HA -0.063 4.257 4.320 0.001 0.000 0.216 183 A C 1.549 179.112 177.584 -0.035 0.000 1.154 183 A CA 1.357 53.372 52.037 -0.036 0.000 0.701 183 A CB -0.256 18.719 19.000 -0.041 0.000 0.789 183 A HN 0.755 nan 8.150 nan 0.000 0.465 184 N N -1.288 117.391 118.700 -0.035 0.000 2.732 184 N HA -0.230 4.510 4.740 0.001 0.000 0.250 184 N C 0.123 175.611 175.510 -0.037 0.000 1.097 184 N CA 1.277 54.308 53.050 -0.032 0.000 0.812 184 N CB -0.959 37.514 38.487 -0.024 0.000 1.148 184 N HN 0.762 nan 8.380 nan 0.000 0.572 185 R N 0.533 121.007 120.500 -0.043 0.000 2.540 185 R HA 0.585 4.925 4.340 0.001 0.000 0.287 185 R C -0.512 175.760 176.300 -0.047 0.000 0.980 185 R CA -0.446 55.625 56.100 -0.049 0.000 0.966 185 R CB 1.727 31.990 30.300 -0.062 0.000 1.106 185 R HN 0.037 nan 8.270 nan 0.000 0.480 186 V N 3.667 123.553 119.914 -0.048 0.000 3.166 186 V HA 0.620 4.741 4.120 0.001 0.000 0.317 186 V C -1.114 174.956 176.094 -0.040 0.000 1.136 186 V CA -0.645 61.623 62.300 -0.054 0.000 1.035 186 V CB 2.427 34.208 31.823 -0.069 0.000 1.110 186 V HN 0.564 nan 8.190 nan 0.000 0.450 187 V N 3.939 123.820 119.914 -0.055 0.000 2.638 187 V HA 0.539 4.660 4.120 0.001 0.000 0.306 187 V C -0.480 175.569 176.094 -0.074 0.000 1.052 187 V CA -0.477 61.811 62.300 -0.020 0.000 0.885 187 V CB 1.634 33.448 31.823 -0.015 0.000 0.999 187 V HN 0.728 nan 8.190 nan 0.000 0.424 188 I N 3.958 124.509 120.570 -0.032 0.000 2.441 188 I HA 0.652 4.822 4.170 0.001 0.000 0.295 188 I C -0.774 175.308 176.117 -0.059 0.000 0.994 188 I CA -0.268 60.951 61.300 -0.134 0.000 1.144 188 I CB 1.272 39.136 38.000 -0.227 0.000 1.314 188 I HN 0.805 nan 8.210 nan 0.000 0.445 189 C N 8.072 127.328 119.300 -0.073 0.000 2.356 189 C HA 0.540 5.000 4.460 0.001 0.000 0.324 189 C C -0.747 174.395 174.990 0.254 0.000 1.167 189 C CA -0.466 58.655 59.018 0.171 0.000 1.420 189 C CB -0.556 27.338 27.740 0.256 0.000 2.036 189 C HN 0.710 nan 8.230 nan 0.000 0.435 190 Y N 5.211 125.658 120.300 0.246 0.000 2.307 190 Y HA 0.702 5.253 4.550 0.001 0.000 0.324 190 Y C 0.325 176.378 175.900 0.255 0.000 1.238 190 Y CA -0.119 58.073 58.100 0.153 0.000 1.280 190 Y CB 0.695 39.176 38.460 0.034 0.000 1.248 190 Y HN 0.709 nan 8.280 nan 0.000 0.508 191 F N -1.738 118.380 119.950 0.279 0.000 2.708 191 F HA 0.707 5.234 4.527 0.001 0.000 0.309 191 F C -0.316 175.554 175.800 0.116 0.000 1.120 191 F CA -1.736 56.339 58.000 0.126 0.000 0.978 191 F CB 0.407 39.468 39.000 0.101 0.000 1.283 191 F HN 0.644 nan 8.300 nan 0.000 0.439 192 G N 0.749 109.671 108.800 0.204 0.000 2.599 192 G HA2 0.371 4.331 3.960 0.001 0.000 0.264 192 G HA3 0.371 4.331 3.960 0.001 0.000 0.264 192 G C 0.553 175.595 174.900 0.237 0.000 1.200 192 G CA 0.035 45.228 45.100 0.156 0.000 0.896 192 G HN 0.991 nan 8.290 nan 0.000 0.536 193 E N 0.368 120.677 120.200 0.183 0.000 2.204 193 E HA -0.074 4.276 4.350 0.001 0.000 0.194 193 E C 2.073 178.802 176.600 0.216 0.000 0.989 193 E CA 1.440 57.967 56.400 0.211 0.000 0.824 193 E CB -0.827 29.007 29.700 0.222 0.000 0.756 193 E HN 0.482 nan 8.360 nan 0.000 0.477 194 G N 1.431 110.338 108.800 0.179 0.000 2.404 194 G HA2 -0.157 3.804 3.960 0.001 0.000 0.215 194 G HA3 -0.157 3.804 3.960 0.001 0.000 0.215 194 G C 1.851 176.817 174.900 0.111 0.000 1.174 194 G CA 1.575 46.755 45.100 0.134 0.000 0.780 194 G HN 0.491 nan 8.290 nan 0.000 0.537 195 A N 1.229 124.129 122.820 0.134 0.000 1.986 195 A HA 0.194 4.514 4.320 0.001 0.000 0.220 195 A C 2.707 180.286 177.584 -0.008 0.000 1.171 195 A CA 2.136 54.224 52.037 0.085 0.000 0.640 195 A CB -0.684 18.396 19.000 0.134 0.000 0.811 195 A HN 0.891 nan 8.150 nan 0.000 0.451 196 A N -0.718 122.123 122.820 0.035 0.000 2.186 196 A HA -0.012 4.309 4.320 0.001 0.000 0.219 196 A C 2.193 179.685 177.584 -0.154 0.000 1.159 196 A CA 1.724 53.683 52.037 -0.131 0.000 0.680 196 A CB -0.567 18.442 19.000 0.014 0.000 0.787 196 A HN 0.434 nan 8.150 nan 0.000 0.467 197 S N -0.642 115.023 115.700 -0.057 0.000 2.496 197 S HA 0.049 4.519 4.470 0.001 0.000 0.224 197 S C 0.775 175.325 174.600 -0.083 0.000 0.996 197 S CA 0.067 58.238 58.200 -0.048 0.000 0.927 197 S CB -0.063 63.141 63.200 0.007 0.000 0.774 197 S HN 0.658 nan 8.310 nan 0.000 0.524 198 E N 1.024 121.164 120.200 -0.101 0.000 2.415 198 E HA 0.302 4.653 4.350 0.001 0.000 0.262 198 E C 1.325 177.845 176.600 -0.132 0.000 1.038 198 E CA 0.321 56.659 56.400 -0.103 0.000 0.921 198 E CB 0.420 30.060 29.700 -0.100 0.000 0.950 198 E HN 0.137 nan 8.360 nan 0.000 0.438 199 G N 3.055 111.796 108.800 -0.099 0.000 2.432 199 G HA2 -0.258 3.702 3.960 0.001 0.000 0.219 199 G HA3 -0.258 3.702 3.960 0.001 0.000 0.219 199 G C 0.856 175.694 174.900 -0.103 0.000 1.135 199 G CA 0.666 45.717 45.100 -0.083 0.000 0.767 199 G HN 0.540 nan 8.290 nan 0.000 0.550 200 D N 0.911 121.224 120.400 -0.145 0.000 2.218 200 D HA -0.005 4.635 4.640 0.001 0.000 0.204 200 D C 2.711 178.830 176.300 -0.303 0.000 0.976 200 D CA 0.994 54.876 54.000 -0.196 0.000 0.853 200 D CB -0.250 40.448 40.800 -0.171 0.000 0.939 200 D HN 0.331 nan 8.370 nan 0.000 0.481 201 A N 0.400 122.986 122.820 -0.390 0.000 1.855 201 A HA -0.232 4.088 4.320 0.001 0.000 0.215 201 A C 2.061 179.176 177.584 -0.782 0.000 1.191 201 A CA 1.870 53.480 52.037 -0.711 0.000 0.613 201 A CB -0.928 17.596 19.000 -0.793 0.000 0.829 201 A HN 0.293 nan 8.150 nan 0.000 0.442 202 H N 0.233 118.964 119.070 -0.564 0.000 2.319 202 H HA -0.081 4.475 4.556 0.001 0.000 0.297 202 H C 2.186 177.376 175.328 -0.230 0.000 1.097 202 H CA 2.266 58.098 56.048 -0.360 0.000 1.285 202 H CB -0.377 29.316 29.762 -0.116 0.000 1.368 202 H HN 0.393 nan 8.280 nan 0.000 0.495 203 A N 0.034 122.744 122.820 -0.184 0.000 1.865 203 A HA -0.118 4.202 4.320 0.001 0.000 0.217 203 A C 2.791 180.246 177.584 -0.214 0.000 1.191 203 A CA 1.810 53.731 52.037 -0.193 0.000 0.623 203 A CB -1.557 17.269 19.000 -0.290 0.000 0.826 203 A HN 0.632 nan 8.150 nan 0.000 0.444 204 G N -1.211 107.422 108.800 -0.279 0.000 2.476 204 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 204 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 204 G C 1.527 176.456 174.900 0.048 0.000 1.164 204 G CA 1.125 46.146 45.100 -0.133 0.000 0.768 204 G HN 0.524 nan 8.290 nan 0.000 0.560 205 F N 0.555 120.140 119.950 -0.608 0.000 2.146 205 F HA -0.092 4.435 4.527 0.001 0.000 0.298 205 F C 2.791 178.411 175.800 -0.300 0.000 1.096 205 F CA 0.890 58.471 58.000 -0.698 0.000 1.275 205 F CB -0.114 38.075 39.000 -1.353 0.000 1.008 205 F HN 0.143 nan 8.300 nan 0.000 0.480 206 N N 0.531 119.217 118.700 -0.023 0.000 2.080 206 N HA -0.191 4.550 4.740 0.001 0.000 0.189 206 N C 1.646 177.261 175.510 0.174 0.000 1.036 206 N CA 1.527 54.676 53.050 0.164 0.000 0.846 206 N CB -0.567 37.984 38.487 0.106 0.000 1.015 206 N HN -0.009 nan 8.380 nan 0.000 0.423 207 F N 1.155 121.087 119.950 -0.030 0.000 2.091 207 F HA -0.121 4.406 4.527 0.001 0.000 0.299 207 F C 2.440 178.251 175.800 0.019 0.000 1.103 207 F CA 1.328 59.316 58.000 -0.020 0.000 1.228 207 F CB -1.141 37.836 39.000 -0.039 0.000 0.984 207 F HN 0.131 nan 8.300 nan 0.000 0.477 208 A N -0.163 122.824 122.820 0.277 0.000 1.892 208 A HA -0.183 4.137 4.320 0.001 0.000 0.218 208 A C 2.428 180.083 177.584 0.117 0.000 1.188 208 A CA 2.415 54.574 52.037 0.203 0.000 0.631 208 A CB -1.400 17.794 19.000 0.324 0.000 0.822 208 A HN 0.356 nan 8.150 nan 0.000 0.447 209 A N -1.655 121.229 122.820 0.106 0.000 1.872 209 A HA -0.012 4.308 4.320 0.001 0.000 0.214 209 A C 2.289 179.889 177.584 0.027 0.000 1.187 209 A CA 2.094 54.164 52.037 0.054 0.000 0.614 209 A CB -1.238 17.805 19.000 0.071 0.000 0.826 209 A HN 0.411 nan 8.150 nan 0.000 0.442 210 T N 0.222 114.782 114.554 0.009 0.000 2.881 210 T HA -0.029 4.322 4.350 0.001 0.000 0.270 210 T C 1.357 176.031 174.700 -0.044 0.000 1.068 210 T CA 1.394 63.465 62.100 -0.049 0.000 1.131 210 T CB -0.259 68.524 68.868 -0.141 0.000 0.871 210 T HN 0.332 nan 8.240 nan 0.000 0.479 211 L N 0.142 121.362 121.223 -0.005 0.000 2.693 211 L HA 0.283 4.623 4.340 0.001 0.000 0.235 211 L C -0.053 176.902 176.870 0.143 0.000 1.127 211 L CA -0.056 54.815 54.840 0.052 0.000 0.914 211 L CB -0.089 41.969 42.059 -0.001 0.000 1.193 211 L HN 0.182 nan 8.230 nan 0.000 0.502 212 E N 0.327 120.576 120.200 0.082 0.000 2.811 212 E HA -0.197 4.153 4.350 0.001 0.000 0.150 212 E C -0.782 175.865 176.600 0.079 0.000 1.823 212 E CA -0.057 56.380 56.400 0.062 0.000 0.661 212 E CB -1.323 28.404 29.700 0.045 0.000 1.086 212 E HN 0.341 nan 8.360 nan 0.000 0.354 213 C N 2.319 121.658 119.300 0.065 0.000 2.493 213 C HA 0.460 4.920 4.460 0.001 0.000 0.326 213 C C -2.059 172.923 174.990 -0.015 0.000 1.200 213 C CA -1.764 57.282 59.018 0.045 0.000 1.739 213 C CB 1.172 28.958 27.740 0.077 0.000 2.300 213 C HN 0.353 nan 8.230 nan 0.000 0.500 214 P HA 0.340 nan 4.420 nan 0.000 0.237 214 P C -0.550 176.695 177.300 -0.092 0.000 1.788 214 P CA 0.541 63.617 63.100 -0.040 0.000 1.061 214 P CB -0.244 31.430 31.700 -0.042 0.000 1.967 215 I N 1.551 122.029 120.570 -0.153 0.000 2.647 215 I HA 0.441 4.612 4.170 0.001 0.000 0.295 215 I C -1.070 174.811 176.117 -0.393 0.000 1.078 215 I CA -1.511 59.600 61.300 -0.315 0.000 1.048 215 I CB 2.143 39.843 38.000 -0.500 0.000 1.239 215 I HN -0.108 nan 8.210 nan 0.000 0.421 216 I N 6.912 127.262 120.570 -0.367 0.000 2.362 216 I HA 0.312 4.483 4.170 0.001 0.000 0.289 216 I C -1.101 174.832 176.117 -0.306 0.000 0.994 216 I CA -0.420 60.726 61.300 -0.256 0.000 1.158 216 I CB 1.313 39.244 38.000 -0.116 0.000 1.315 216 I HN 0.372 nan 8.210 nan 0.000 0.451 217 F N 6.264 126.211 119.950 -0.004 0.000 2.391 217 F HA 0.320 4.847 4.527 0.001 0.000 0.359 217 F C -0.142 175.659 175.800 0.001 0.000 1.122 217 F CA -0.537 57.523 58.000 0.101 0.000 1.120 217 F CB 0.841 39.851 39.000 0.016 0.000 1.142 217 F HN 0.321 nan 8.300 nan 0.000 0.483 218 F N 4.780 124.654 119.950 -0.126 0.000 2.332 218 F HA 0.412 4.939 4.527 0.001 0.000 0.368 218 F C -0.215 175.200 175.800 -0.642 0.000 1.110 218 F CA -0.935 56.861 58.000 -0.340 0.000 1.087 218 F CB 0.463 39.146 39.000 -0.529 0.000 1.235 218 F HN 0.434 nan 8.300 nan 0.000 0.470 219 C N 7.088 125.945 119.300 -0.738 0.000 2.330 219 C HA 0.521 4.981 4.460 0.001 0.000 0.344 219 C C 0.327 175.132 174.990 -0.308 0.000 1.273 219 C CA -0.694 57.877 59.018 -0.744 0.000 1.879 219 C CB 0.022 27.520 27.740 -0.404 0.000 2.376 219 C HN 0.854 nan 8.230 nan 0.000 0.534 220 R N 4.421 124.856 120.500 -0.107 0.000 2.565 220 R HA 0.164 4.504 4.340 0.001 0.000 0.286 220 R C -0.108 176.222 176.300 0.049 0.000 1.256 220 R CA -0.139 55.992 56.100 0.052 0.000 1.238 220 R CB -0.009 30.378 30.300 0.146 0.000 1.153 220 R HN 0.644 nan 8.270 nan 0.000 0.553 221 N N 3.005 121.724 118.700 0.032 0.000 2.508 221 N HA -0.042 4.698 4.740 0.001 0.000 0.253 221 N C -0.229 175.335 175.510 0.090 0.000 1.145 221 N CA -0.044 53.052 53.050 0.077 0.000 0.973 221 N CB 0.514 39.043 38.487 0.070 0.000 1.305 221 N HN 0.460 nan 8.380 nan 0.000 0.506 222 N N 2.553 121.310 118.700 0.096 0.000 2.279 222 N HA 0.130 4.871 4.740 0.001 0.000 0.226 222 N C 1.092 176.640 175.510 0.063 0.000 1.126 222 N CA 0.169 53.271 53.050 0.087 0.000 0.846 222 N CB -0.059 38.468 38.487 0.067 0.000 1.050 222 N HN 0.518 nan 8.380 nan 0.000 0.502 223 G N -1.035 107.788 108.800 0.039 0.000 2.245 223 G HA2 -0.320 3.641 3.960 0.001 0.000 0.264 223 G HA3 -0.320 3.641 3.960 0.001 0.000 0.264 223 G C -0.371 174.293 174.900 -0.393 0.000 0.985 223 G CA 0.784 45.809 45.100 -0.125 0.000 0.625 223 G HN 0.487 nan 8.290 nan 0.000 0.536 224 Y N -0.665 119.644 120.300 0.015 0.000 2.609 224 Y HA 0.632 5.182 4.550 0.001 0.000 0.342 224 Y C 0.129 176.028 175.900 -0.003 0.000 1.058 224 Y CA -0.448 57.646 58.100 -0.011 0.000 1.055 224 Y CB 2.370 40.820 38.460 -0.016 0.000 1.292 224 Y HN 0.622 nan 8.280 nan 0.000 0.476 225 A N 3.276 126.190 122.820 0.157 0.000 2.984 225 A HA 0.676 4.997 4.320 0.001 0.000 0.320 225 A C 0.046 177.542 177.584 -0.147 0.000 1.142 225 A CA -0.336 51.714 52.037 0.022 0.000 0.772 225 A CB -0.611 18.398 19.000 0.015 0.000 1.195 225 A HN 0.842 nan 8.150 nan 0.000 0.459 226 I N -0.329 120.078 120.570 -0.272 0.000 4.906 226 I HA -0.462 3.708 4.170 0.001 0.000 0.038 226 I C 2.362 178.076 176.117 -0.672 0.000 0.635 226 I CA 1.954 62.995 61.300 -0.432 0.000 0.213 226 I CB -1.255 36.444 38.000 -0.500 0.000 0.323 226 I HN 0.795 nan 8.210 nan 0.000 0.150 227 S N 0.003 115.208 115.700 -0.824 0.000 2.446 227 S HA 0.041 4.511 4.470 0.001 0.000 0.225 227 S C 0.788 175.118 174.600 -0.451 0.000 1.016 227 S CA 0.978 58.425 58.200 -1.255 0.000 0.943 227 S CB -0.317 62.465 63.200 -0.697 0.000 0.786 227 S HN 0.579 nan 8.310 nan 0.000 0.508 228 T N 5.119 119.545 114.554 -0.214 0.000 2.817 228 T HA 0.359 4.709 4.350 0.001 0.000 0.295 228 T C -2.639 172.075 174.700 0.024 0.000 0.958 228 T CA -0.707 61.352 62.100 -0.068 0.000 1.157 228 T CB 0.931 69.754 68.868 -0.076 0.000 0.898 228 T HN 0.306 nan 8.240 nan 0.000 0.536 229 P HA 0.189 nan 4.420 nan 0.000 0.277 229 P C 1.313 178.472 177.300 -0.236 0.000 1.240 229 P CA -0.540 62.452 63.100 -0.180 0.000 0.798 229 P CB 0.487 32.126 31.700 -0.102 0.000 0.979 230 T N -1.832 112.527 114.554 -0.325 0.000 2.822 230 T HA -0.202 4.149 4.350 0.001 0.000 0.270 230 T C 1.565 175.895 174.700 -0.616 0.000 1.064 230 T CA 1.850 63.668 62.100 -0.470 0.000 1.131 230 T CB -1.373 67.247 68.868 -0.412 0.000 0.858 230 T HN 0.426 nan 8.240 nan 0.000 0.483 231 S N 1.375 116.855 115.700 -0.366 0.000 2.537 231 S HA -0.049 4.421 4.470 0.001 0.000 0.240 231 S C 1.523 175.987 174.600 -0.227 0.000 0.981 231 S CA 0.811 58.846 58.200 -0.274 0.000 0.948 231 S CB -0.406 62.703 63.200 -0.152 0.000 0.759 231 S HN 0.799 nan 8.310 nan 0.000 0.531 232 E N -0.414 119.650 120.200 -0.227 0.000 2.562 232 E HA 0.167 4.518 4.350 0.001 0.000 0.214 232 E C 1.331 177.848 176.600 -0.137 0.000 0.979 232 E CA -0.134 56.179 56.400 -0.145 0.000 1.002 232 E CB 0.164 29.806 29.700 -0.096 0.000 1.048 232 E HN 0.357 nan 8.360 nan 0.000 0.488 233 Q N -0.369 119.298 119.800 -0.221 0.000 2.391 233 Q HA 0.089 4.429 4.340 0.001 0.000 0.211 233 Q C -0.098 175.931 176.000 0.047 0.000 0.908 233 Q CA 0.612 56.365 55.803 -0.084 0.000 0.920 233 Q CB 0.592 29.320 28.738 -0.016 0.000 1.056 233 Q HN 0.317 nan 8.270 nan 0.000 0.523 234 Y N -4.676 115.614 120.300 -0.016 0.000 2.774 234 Y HA 0.561 5.111 4.550 0.001 0.000 0.346 234 Y C 0.045 175.939 175.900 -0.011 0.000 1.222 234 Y CA -1.098 56.995 58.100 -0.012 0.000 1.088 234 Y CB 0.342 38.800 38.460 -0.003 0.000 1.354 234 Y HN -0.386 nan 8.280 nan 0.000 0.455 235 R N 0.432 121.074 120.500 0.237 0.000 2.541 235 R HA 0.350 4.690 4.340 0.001 0.000 0.332 235 R C 0.368 176.766 176.300 0.165 0.000 0.951 235 R CA 0.184 56.367 56.100 0.138 0.000 1.136 235 R CB 1.196 31.529 30.300 0.054 0.000 1.449 235 R HN 1.010 nan 8.270 nan 0.000 0.531 236 G N 0.243 109.169 108.800 0.210 0.000 2.525 236 G HA2 0.003 3.963 3.960 0.001 0.000 0.287 236 G HA3 0.003 3.963 3.960 0.001 0.000 0.287 236 G C -0.417 174.552 174.900 0.115 0.000 1.350 236 G CA -0.234 44.931 45.100 0.108 0.000 1.039 236 G HN -0.021 nan 8.290 nan 0.000 0.513 237 D N -0.104 120.320 120.400 0.041 0.000 2.934 237 D HA 0.398 5.038 4.640 0.001 0.000 0.237 237 D C 1.346 177.621 176.300 -0.041 0.000 1.158 237 D CA 1.148 55.168 54.000 0.035 0.000 0.971 237 D CB -0.912 39.902 40.800 0.023 0.000 1.123 237 D HN 0.872 nan 8.370 nan 0.000 0.467 238 G N 0.930 109.643 108.800 -0.144 0.000 2.601 238 G HA2 -0.337 3.623 3.960 0.001 0.000 0.252 238 G HA3 -0.337 3.623 3.960 0.001 0.000 0.252 238 G C 0.859 175.446 174.900 -0.521 0.000 1.294 238 G CA 0.015 44.783 45.100 -0.553 0.000 0.912 238 G HN 0.318 nan 8.290 nan 0.000 0.574 239 I N 1.319 121.674 120.570 -0.359 0.000 2.480 239 I HA 0.179 4.349 4.170 0.001 0.000 0.251 239 I C 3.214 179.324 176.117 -0.010 0.000 1.124 239 I CA 2.255 63.470 61.300 -0.141 0.000 1.444 239 I CB -0.862 37.132 38.000 -0.011 0.000 1.098 239 I HN 0.859 nan 8.210 nan 0.000 0.428 240 A N 0.677 123.482 122.820 -0.026 0.000 1.958 240 A HA -0.245 4.075 4.320 0.001 0.000 0.221 240 A C 2.408 180.004 177.584 0.020 0.000 1.178 240 A CA 2.120 54.159 52.037 0.003 0.000 0.642 240 A CB -1.092 17.902 19.000 -0.010 0.000 0.816 240 A HN 0.408 nan 8.150 nan 0.000 0.453 241 A N -1.045 121.776 122.820 0.002 0.000 2.209 241 A HA 0.005 4.326 4.320 0.001 0.000 0.212 241 A C 2.089 179.700 177.584 0.045 0.000 1.158 241 A CA 1.026 53.071 52.037 0.014 0.000 0.742 241 A CB -0.328 18.671 19.000 -0.001 0.000 0.790 241 A HN 0.596 nan 8.150 nan 0.000 0.472 242 R N -1.107 119.449 120.500 0.093 0.000 2.189 242 R HA 0.056 4.397 4.340 0.001 0.000 0.203 242 R C 2.363 178.861 176.300 0.330 0.000 1.012 242 R CA 0.617 56.834 56.100 0.195 0.000 1.015 242 R CB -0.390 30.063 30.300 0.254 0.000 0.938 242 R HN 0.456 nan 8.270 nan 0.000 0.472 243 G N 2.843 111.794 108.800 0.253 0.000 2.529 243 G HA2 -0.238 3.723 3.960 0.001 0.000 0.219 243 G HA3 -0.238 3.723 3.960 0.001 0.000 0.219 243 G C -0.942 174.060 174.900 0.170 0.000 1.177 243 G CA 0.824 46.041 45.100 0.194 0.000 0.773 243 G HN 0.239 nan 8.290 nan 0.000 0.573 244 P HA -0.062 nan 4.420 nan 0.000 0.215 244 P C 2.125 179.435 177.300 0.016 0.000 1.153 244 P CA 1.768 64.885 63.100 0.028 0.000 0.853 244 P CB -0.493 31.210 31.700 0.006 0.000 0.788 245 G N -1.680 107.118 108.800 -0.004 0.000 2.485 245 G HA2 -0.260 3.701 3.960 0.001 0.000 0.221 245 G HA3 -0.260 3.701 3.960 0.001 0.000 0.221 245 G C 0.862 175.632 174.900 -0.216 0.000 1.115 245 G CA 0.697 45.713 45.100 -0.139 0.000 0.751 245 G HN 0.304 nan 8.290 nan 0.000 0.567 246 Y N -0.206 120.107 120.300 0.021 0.000 2.466 246 Y HA 0.354 4.905 4.550 0.001 0.000 0.272 246 Y C 1.994 177.881 175.900 -0.020 0.000 1.169 246 Y CA 0.050 58.158 58.100 0.014 0.000 1.285 246 Y CB 0.481 38.978 38.460 0.061 0.000 1.078 246 Y HN 0.261 nan 8.280 nan 0.000 0.523 247 G N 1.167 110.013 108.800 0.077 0.000 2.149 247 G HA2 -0.267 3.694 3.960 0.001 0.000 0.235 247 G HA3 -0.267 3.694 3.960 0.001 0.000 0.235 247 G C -0.226 174.654 174.900 -0.034 0.000 1.018 247 G CA -0.150 44.954 45.100 0.007 0.000 0.728 247 G HN 0.302 nan 8.290 nan 0.000 0.508 248 I N 1.459 122.013 120.570 -0.027 0.000 2.362 248 I HA 0.328 4.498 4.170 0.001 0.000 0.289 248 I C 0.879 176.881 176.117 -0.190 0.000 0.994 248 I CA -1.133 60.087 61.300 -0.134 0.000 1.158 248 I CB 1.247 39.181 38.000 -0.110 0.000 1.315 248 I HN -0.022 nan 8.210 nan 0.000 0.451 249 M N 4.951 124.322 119.600 -0.383 0.000 2.338 249 M HA 0.071 4.551 4.480 0.001 0.000 0.360 249 M C -0.024 176.183 176.300 -0.156 0.000 1.547 249 M CA 0.873 55.972 55.300 -0.336 0.000 1.001 249 M CB -0.468 31.715 32.600 -0.695 0.000 2.008 249 M HN 0.477 nan 8.290 nan 0.000 0.464 250 S N 4.292 119.963 115.700 -0.048 0.000 2.566 250 S HA 0.863 5.334 4.470 0.001 0.000 0.298 250 S C -0.520 174.092 174.600 0.020 0.000 1.083 250 S CA -0.820 57.379 58.200 -0.002 0.000 0.978 250 S CB 2.803 66.000 63.200 -0.004 0.000 1.073 250 S HN 0.736 nan 8.310 nan 0.000 0.491 251 I N 1.073 121.655 120.570 0.020 0.000 2.913 251 I HA 0.559 4.729 4.170 0.001 0.000 0.302 251 I C -1.303 174.814 176.117 0.000 0.000 1.246 251 I CA -0.769 60.540 61.300 0.016 0.000 1.010 251 I CB 2.029 40.046 38.000 0.028 0.000 1.259 251 I HN 0.624 nan 8.210 nan 0.000 0.434 252 R N 5.165 125.679 120.500 0.023 0.000 2.637 252 R HA 0.865 5.205 4.340 0.001 0.000 0.291 252 R C -2.064 174.282 176.300 0.077 0.000 0.963 252 R CA -0.465 55.646 56.100 0.018 0.000 0.901 252 R CB 2.055 32.370 30.300 0.024 0.000 1.160 252 R HN 0.474 nan 8.270 nan 0.000 0.457 253 V N 2.043 121.985 119.914 0.047 0.000 3.078 253 V HA 0.184 4.304 4.120 0.001 0.000 0.311 253 V C -0.978 175.140 176.094 0.041 0.000 1.138 253 V CA -0.935 61.417 62.300 0.086 0.000 1.007 253 V CB 2.088 33.968 31.823 0.095 0.000 1.045 253 V HN 0.815 nan 8.190 nan 0.000 0.432 254 D N 1.998 122.411 120.400 0.023 0.000 2.359 254 D HA 0.134 4.774 4.640 0.001 0.000 0.250 254 D C 1.264 177.577 176.300 0.022 0.000 1.264 254 D CA 0.577 54.585 54.000 0.014 0.000 0.911 254 D CB 1.605 42.397 40.800 -0.012 0.000 1.056 254 D HN 0.754 nan 8.370 nan 0.000 0.499 255 G N 3.968 112.790 108.800 0.038 0.000 2.535 255 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 255 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 255 G C 1.139 176.051 174.900 0.020 0.000 1.122 255 G CA 0.070 45.204 45.100 0.057 0.000 0.769 255 G HN 0.489 nan 8.290 nan 0.000 0.549 256 N N 0.592 119.293 118.700 0.002 0.000 2.270 256 N HA 0.051 4.791 4.740 0.001 0.000 0.198 256 N C -0.594 174.900 175.510 -0.027 0.000 1.117 256 N CA 0.098 53.134 53.050 -0.022 0.000 0.845 256 N CB 0.741 39.222 38.487 -0.010 0.000 0.980 256 N HN 0.184 nan 8.380 nan 0.000 0.486 257 D N 1.196 121.577 120.400 -0.032 0.000 2.461 257 D HA 0.076 4.716 4.640 0.001 0.000 0.240 257 D C 1.483 177.728 176.300 -0.092 0.000 1.094 257 D CA -0.457 53.505 54.000 -0.062 0.000 0.868 257 D CB 1.561 42.332 40.800 -0.047 0.000 1.062 257 D HN -0.126 nan 8.370 nan 0.000 0.530 258 V N 2.187 121.972 119.914 -0.216 0.000 2.594 258 V HA -0.149 3.971 4.120 0.001 0.000 0.253 258 V C 1.962 177.970 176.094 -0.144 0.000 1.069 258 V CA 1.108 63.267 62.300 -0.234 0.000 1.082 258 V CB -1.204 30.388 31.823 -0.385 0.000 0.680 258 V HN 0.402 nan 8.190 nan 0.000 0.469 259 F N 1.401 121.330 119.950 -0.034 0.000 2.163 259 F HA 0.162 4.690 4.527 0.001 0.000 0.297 259 F C 2.768 178.578 175.800 0.017 0.000 1.094 259 F CA 1.030 59.017 58.000 -0.022 0.000 1.290 259 F CB -0.495 38.430 39.000 -0.125 0.000 1.017 259 F HN 0.216 nan 8.300 nan 0.000 0.483 260 A N -0.095 122.769 122.820 0.073 0.000 1.969 260 A HA -0.093 4.228 4.320 0.001 0.000 0.218 260 A C 2.234 179.878 177.584 0.099 0.000 1.169 260 A CA 1.545 53.509 52.037 -0.122 0.000 0.635 260 A CB -1.018 17.784 19.000 -0.331 0.000 0.810 260 A HN 0.190 nan 8.150 nan 0.000 0.445 261 V N -1.608 118.388 119.914 0.136 0.000 2.323 261 V HA -0.225 3.896 4.120 0.001 0.000 0.244 261 V C 2.280 178.501 176.094 0.211 0.000 1.041 261 V CA 1.875 64.302 62.300 0.211 0.000 1.025 261 V CB -1.012 30.942 31.823 0.218 0.000 0.656 261 V HN 0.701 nan 8.190 nan 0.000 0.451 262 Y N 2.009 122.366 120.300 0.096 0.000 2.097 262 Y HA -0.294 4.256 4.550 0.001 0.000 0.282 262 Y C 2.571 178.536 175.900 0.109 0.000 1.152 262 Y CA 2.265 60.415 58.100 0.082 0.000 1.136 262 Y CB -0.429 38.089 38.460 0.097 0.000 0.975 262 Y HN 0.281 nan 8.280 nan 0.000 0.498 263 N N 0.484 119.321 118.700 0.228 0.000 2.061 263 N HA -0.230 4.510 4.740 0.001 0.000 0.193 263 N C 2.003 177.551 175.510 0.064 0.000 1.030 263 N CA 1.742 54.889 53.050 0.161 0.000 0.856 263 N CB -1.008 37.680 38.487 0.336 0.000 1.023 263 N HN 0.553 nan 8.380 nan 0.000 0.424 264 A N 0.333 123.247 122.820 0.156 0.000 1.883 264 A HA -0.145 4.175 4.320 0.001 0.000 0.217 264 A C 2.393 179.970 177.584 -0.012 0.000 1.186 264 A CA 2.247 54.342 52.037 0.098 0.000 0.624 264 A CB -1.196 17.908 19.000 0.174 0.000 0.822 264 A HN 0.359 nan 8.150 nan 0.000 0.444 265 T N -0.425 114.124 114.554 -0.009 0.000 2.746 265 T HA -0.156 4.194 4.350 0.001 0.000 0.267 265 T C 1.977 176.555 174.700 -0.202 0.000 1.039 265 T CA 1.732 63.791 62.100 -0.069 0.000 1.142 265 T CB -0.196 68.640 68.868 -0.052 0.000 0.866 265 T HN 0.612 nan 8.240 nan 0.000 0.444 266 K N 0.694 120.903 120.400 -0.319 0.000 2.057 266 K HA -0.141 4.179 4.320 0.001 0.000 0.207 266 K C 2.388 178.850 176.600 -0.231 0.000 1.049 266 K CA 1.162 57.249 56.287 -0.333 0.000 0.931 266 K CB 0.029 32.246 32.500 -0.471 0.000 0.714 266 K HN 0.091 nan 8.250 nan 0.000 0.440 267 E N 0.258 120.333 120.200 -0.208 0.000 2.072 267 E HA -0.105 4.245 4.350 0.001 0.000 0.190 267 E C 1.878 178.233 176.600 -0.407 0.000 0.982 267 E CA 1.127 57.391 56.400 -0.227 0.000 0.803 267 E CB -0.162 29.439 29.700 -0.164 0.000 0.755 267 E HN 0.412 nan 8.360 nan 0.000 0.453 268 A N 1.284 123.834 122.820 -0.450 0.000 1.940 268 A HA -0.208 4.112 4.320 0.001 0.000 0.219 268 A C 2.238 179.468 177.584 -0.590 0.000 1.176 268 A CA 1.821 53.402 52.037 -0.759 0.000 0.631 268 A CB -0.501 18.282 19.000 -0.361 0.000 0.814 268 A HN 0.169 nan 8.150 nan 0.000 0.446 269 R N -0.631 119.670 120.500 -0.331 0.000 2.092 269 R HA -0.099 4.241 4.340 0.001 0.000 0.231 269 R C 2.429 178.605 176.300 -0.207 0.000 1.119 269 R CA 1.413 57.378 56.100 -0.225 0.000 0.970 269 R CB -0.286 29.919 30.300 -0.158 0.000 0.864 269 R HN 0.551 nan 8.270 nan 0.000 0.440 270 R N 0.368 120.737 120.500 -0.218 0.000 2.070 270 R HA -0.136 4.205 4.340 0.001 0.000 0.232 270 R C 2.265 178.472 176.300 -0.156 0.000 1.138 270 R CA 1.947 57.954 56.100 -0.156 0.000 0.936 270 R CB -0.094 30.125 30.300 -0.135 0.000 0.839 270 R HN 0.188 nan 8.270 nan 0.000 0.429 271 R N -0.250 120.097 120.500 -0.255 0.000 2.092 271 R HA -0.032 4.309 4.340 0.001 0.000 0.231 271 R C 2.294 178.593 176.300 -0.002 0.000 1.119 271 R CA 1.254 57.267 56.100 -0.145 0.000 0.970 271 R CB -0.266 29.917 30.300 -0.195 0.000 0.864 271 R HN 0.292 nan 8.270 nan 0.000 0.440 272 A N 0.521 123.275 122.820 -0.111 0.000 1.877 272 A HA -0.109 4.212 4.320 0.001 0.000 0.216 272 A C 2.215 179.810 177.584 0.018 0.000 1.186 272 A CA 1.484 53.567 52.037 0.078 0.000 0.620 272 A CB -0.399 18.610 19.000 0.015 0.000 0.822 272 A HN 0.132 nan 8.150 nan 0.000 0.443 273 V N -0.595 119.296 119.914 -0.037 0.000 2.871 273 V HA -0.053 4.067 4.120 0.001 0.000 0.256 273 V C 2.736 178.817 176.094 -0.021 0.000 1.082 273 V CA 1.467 63.746 62.300 -0.034 0.000 1.105 273 V CB -0.966 30.828 31.823 -0.047 0.000 0.713 273 V HN 0.591 nan 8.190 nan 0.000 0.473 274 A N 0.388 123.199 122.820 -0.014 0.000 1.903 274 A HA -0.043 4.278 4.320 0.001 0.000 0.213 274 A C 2.051 179.642 177.584 0.013 0.000 1.185 274 A CA 1.132 53.167 52.037 -0.004 0.000 0.628 274 A CB -0.150 18.846 19.000 -0.008 0.000 0.830 274 A HN 0.563 nan 8.150 nan 0.000 0.446 275 E N -0.518 119.706 120.200 0.040 0.000 2.476 275 E HA 0.081 4.431 4.350 0.001 0.000 0.199 275 E C -0.519 176.102 176.600 0.036 0.000 1.021 275 E CA -0.223 56.204 56.400 0.046 0.000 0.907 275 E CB 0.237 29.984 29.700 0.079 0.000 0.974 275 E HN 0.414 nan 8.360 nan 0.000 0.489 276 N N 2.076 120.797 118.700 0.034 0.000 2.727 276 N HA -0.189 4.551 4.740 0.001 0.000 0.251 276 N C -0.852 174.675 175.510 0.028 0.000 1.040 276 N CA 1.032 54.093 53.050 0.018 0.000 0.712 276 N CB -1.077 37.408 38.487 -0.004 0.000 0.912 276 N HN 0.321 nan 8.380 nan 0.000 0.545 277 Q N -0.192 119.647 119.800 0.065 0.000 2.321 277 Q HA 0.601 4.942 4.340 0.001 0.000 0.270 277 Q C -2.934 173.072 176.000 0.010 0.000 1.032 277 Q CA -1.679 54.133 55.803 0.015 0.000 0.784 277 Q CB 2.134 30.877 28.738 0.007 0.000 1.264 277 Q HN -0.072 nan 8.270 nan 0.000 0.448 278 P HA 0.159 nan 4.420 nan 0.000 0.268 278 P C -1.272 175.864 177.300 -0.274 0.000 1.205 278 P CA 0.258 63.276 63.100 -0.136 0.000 0.771 278 P CB 0.340 31.991 31.700 -0.081 0.000 0.858 279 F N 2.015 121.865 119.950 -0.168 0.000 2.556 279 F HA 0.492 5.019 4.527 0.001 0.000 0.314 279 F C -0.341 175.414 175.800 -0.075 0.000 1.106 279 F CA -0.839 57.099 58.000 -0.103 0.000 0.911 279 F CB 1.652 40.592 39.000 -0.100 0.000 1.190 279 F HN 0.067 nan 8.300 nan 0.000 0.448 280 L N 5.035 126.314 121.223 0.094 0.000 2.333 280 L HA 0.720 5.060 4.340 0.001 0.000 0.280 280 L C -1.325 175.556 176.870 0.019 0.000 1.004 280 L CA -0.453 54.425 54.840 0.063 0.000 0.820 280 L CB 1.167 43.203 42.059 -0.038 0.000 1.247 280 L HN 0.484 nan 8.230 nan 0.000 0.416 281 I N 4.469 124.992 120.570 -0.077 0.000 2.410 281 I HA 0.388 4.559 4.170 0.001 0.000 0.286 281 I C -0.554 175.312 176.117 -0.419 0.000 1.009 281 I CA -0.465 60.696 61.300 -0.233 0.000 1.111 281 I CB 1.887 39.683 38.000 -0.340 0.000 1.262 281 I HN 0.636 nan 8.210 nan 0.000 0.443 282 E N 6.025 126.062 120.200 -0.271 0.000 2.092 282 E HA 0.604 4.954 4.350 0.001 0.000 0.271 282 E C -0.832 175.622 176.600 -0.244 0.000 0.919 282 E CA -0.707 55.541 56.400 -0.253 0.000 0.760 282 E CB 1.353 30.989 29.700 -0.107 0.000 1.106 282 E HN 0.718 nan 8.360 nan 0.000 0.408 283 A N 6.537 129.166 122.820 -0.319 0.000 2.294 283 A HA 0.350 4.671 4.320 0.001 0.000 0.316 283 A C -0.128 177.439 177.584 -0.028 0.000 1.359 283 A CA -0.702 51.247 52.037 -0.146 0.000 0.956 283 A CB 0.214 19.166 19.000 -0.080 0.000 1.155 283 A HN 0.634 nan 8.150 nan 0.000 0.544 284 M N 2.112 121.715 119.600 0.004 0.000 2.228 284 M HA 0.375 4.855 4.480 0.001 0.000 0.351 284 M C 0.667 177.004 176.300 0.061 0.000 1.233 284 M CA 0.747 56.071 55.300 0.040 0.000 1.129 284 M CB 0.198 32.825 32.600 0.045 0.000 1.604 284 M HN 0.847 nan 8.290 nan 0.000 0.457 285 T N 1.844 116.452 114.554 0.090 0.000 2.649 285 T HA 0.596 4.947 4.350 0.001 0.000 0.305 285 T C -2.299 172.520 174.700 0.198 0.000 1.409 285 T CA -0.459 61.707 62.100 0.110 0.000 1.021 285 T CB 1.101 70.017 68.868 0.079 0.000 1.726 285 T HN 0.550 nan 8.240 nan 0.000 0.475 286 Y N 1.143 121.466 120.300 0.038 0.000 2.401 286 Y HA 0.576 5.126 4.550 0.001 0.000 0.330 286 Y C -0.403 175.548 175.900 0.085 0.000 1.071 286 Y CA -0.826 57.319 58.100 0.075 0.000 1.049 286 Y CB 1.425 39.924 38.460 0.065 0.000 1.239 286 Y HN 0.663 nan 8.280 nan 0.000 0.437 287 R N 7.063 127.317 120.500 -0.409 0.000 2.441 287 R HA 0.227 4.568 4.340 0.001 0.000 0.300 287 R C 0.560 176.673 176.300 -0.312 0.000 1.284 287 R CA 0.332 56.286 56.100 -0.244 0.000 1.069 287 R CB -0.218 30.016 30.300 -0.111 0.000 1.087 287 R HN 1.002 nan 8.270 nan 0.000 0.519 288 I N 1.921 122.456 120.570 -0.058 0.000 2.226 288 I HA -0.171 3.999 4.170 0.001 0.000 0.245 288 I C 1.581 177.694 176.117 -0.006 0.000 1.100 288 I CA 1.298 62.643 61.300 0.075 0.000 1.374 288 I CB -0.290 37.810 38.000 0.166 0.000 1.057 288 I HN 0.574 nan 8.210 nan 0.000 0.413 289 G N -0.570 108.220 108.800 -0.017 0.000 2.557 289 G HA2 0.217 4.178 3.960 0.001 0.000 0.292 289 G HA3 0.217 4.178 3.960 0.001 0.000 0.292 289 G C -0.368 174.380 174.900 -0.253 0.000 1.237 289 G CA -0.461 44.547 45.100 -0.154 0.000 0.978 289 G HN 0.149 nan 8.290 nan 0.000 0.498 290 H N -0.912 118.093 119.070 -0.108 0.000 2.771 290 H HA 0.004 4.561 4.556 0.001 0.000 0.364 290 H C 1.288 176.591 175.328 -0.042 0.000 1.133 290 H CA 0.475 56.490 56.048 -0.055 0.000 1.423 290 H CB 1.014 30.757 29.762 -0.033 0.000 1.425 290 H HN 0.771 nan 8.280 nan 0.000 0.606 291 H N 1.704 120.838 119.070 0.108 0.000 2.426 291 H HA -0.149 4.407 4.556 0.001 0.000 0.298 291 H C 0.112 175.428 175.328 -0.021 0.000 1.107 291 H CA 1.427 57.508 56.048 0.055 0.000 1.298 291 H CB 0.440 30.261 29.762 0.097 0.000 1.377 291 H HN 0.608 nan 8.280 nan 0.000 0.519 292 S N -3.790 111.828 115.700 -0.136 0.000 2.636 292 S HA 0.129 4.599 4.470 0.001 0.000 0.266 292 S C 1.181 175.694 174.600 -0.146 0.000 1.147 292 S CA -0.258 57.746 58.200 -0.326 0.000 0.815 292 S CB 0.545 63.558 63.200 -0.311 0.000 1.119 292 S HN 0.289 nan 8.310 nan 0.000 0.470 293 T N -0.300 114.083 114.554 -0.285 0.000 2.803 293 T HA -0.095 4.256 4.350 0.001 0.000 0.269 293 T C 1.705 176.389 174.700 -0.026 0.000 1.052 293 T CA 1.808 63.862 62.100 -0.076 0.000 1.136 293 T CB -1.200 67.568 68.868 -0.167 0.000 0.864 293 T HN 1.331 nan 8.240 nan 0.000 0.467 294 S N 0.462 116.179 115.700 0.029 0.000 2.720 294 S HA 0.212 4.682 4.470 0.001 0.000 0.222 294 S C -0.129 174.521 174.600 0.083 0.000 0.958 294 S CA -0.352 57.907 58.200 0.098 0.000 0.943 294 S CB -0.530 62.799 63.200 0.215 0.000 0.779 294 S HN 0.631 nan 8.310 nan 0.000 0.526 295 D N 0.808 121.239 120.400 0.053 0.000 2.757 295 D HA 0.310 4.950 4.640 0.001 0.000 0.249 295 D C -1.846 174.408 176.300 -0.076 0.000 1.168 295 D CA -0.361 53.687 54.000 0.080 0.000 0.870 295 D CB 1.622 42.563 40.800 0.235 0.000 1.411 295 D HN -0.060 nan 8.370 nan 0.000 0.525 296 D N 2.039 122.397 120.400 -0.071 0.000 2.494 296 D HA 0.069 4.709 4.640 0.001 0.000 0.217 296 D C 1.067 177.306 176.300 -0.102 0.000 1.153 296 D CA -0.154 53.745 54.000 -0.169 0.000 0.954 296 D CB 0.560 41.298 40.800 -0.102 0.000 1.034 296 D HN 0.307 nan 8.370 nan 0.000 0.518 297 S N 1.393 117.151 115.700 0.096 0.000 2.440 297 S HA -0.220 4.250 4.470 0.001 0.000 0.238 297 S C 1.829 176.008 174.600 -0.701 0.000 1.010 297 S CA 1.173 59.092 58.200 -0.468 0.000 0.972 297 S CB -0.318 62.779 63.200 -0.171 0.000 0.774 297 S HN 0.353 nan 8.310 nan 0.000 0.501 298 S N 1.268 116.813 115.700 -0.258 0.000 2.555 298 S HA 0.318 4.788 4.470 0.001 0.000 0.230 298 S C 1.741 176.222 174.600 -0.200 0.000 0.978 298 S CA 0.351 58.436 58.200 -0.191 0.000 0.934 298 S CB -0.475 62.697 63.200 -0.047 0.000 0.766 298 S HN 0.753 nan 8.310 nan 0.000 0.533 299 A N 0.419 123.088 122.820 -0.252 0.000 2.167 299 A HA 0.257 4.578 4.320 0.001 0.000 0.214 299 A C 1.614 179.189 177.584 -0.016 0.000 1.151 299 A CA 0.793 52.772 52.037 -0.097 0.000 0.735 299 A CB -0.516 18.475 19.000 -0.015 0.000 0.802 299 A HN 0.958 nan 8.150 nan 0.000 0.467 300 Y N -1.415 118.886 120.300 0.002 0.000 2.476 300 Y HA 0.389 4.939 4.550 0.001 0.000 0.274 300 Y C 0.628 176.540 175.900 0.021 0.000 1.120 300 Y CA -0.392 57.711 58.100 0.006 0.000 1.214 300 Y CB -0.037 38.418 38.460 -0.008 0.000 1.285 300 Y HN 0.253 nan 8.280 nan 0.000 0.520 315 P HA -0.091 nan 4.420 nan 0.000 0.212 315 P C 1.909 179.314 177.300 0.176 0.000 1.178 315 P CA 1.477 64.625 63.100 0.081 0.000 0.915 315 P CB 0.413 32.079 31.700 -0.057 0.000 0.788 316 I N -0.838 119.919 120.570 0.311 0.000 2.163 316 I HA -0.279 3.891 4.170 0.001 0.000 0.243 316 I C 2.248 178.409 176.117 0.073 0.000 1.085 316 I CA 1.692 63.033 61.300 0.069 0.000 1.347 316 I CB -0.816 37.126 38.000 -0.096 0.000 1.044 316 I HN -0.020 nan 8.210 nan 0.000 0.408 317 S N 0.580 116.298 115.700 0.030 0.000 2.359 317 S HA -0.216 4.254 4.470 0.001 0.000 0.223 317 S C 2.017 176.618 174.600 0.002 0.000 1.039 317 S CA 1.426 59.608 58.200 -0.029 0.000 1.042 317 S CB -0.371 62.839 63.200 0.017 0.000 0.915 317 S HN 0.372 nan 8.310 nan 0.000 0.439 318 R N 0.553 121.136 120.500 0.137 0.000 2.088 318 R HA -0.088 4.253 4.340 0.001 0.000 0.232 318 R C 2.352 178.751 176.300 0.165 0.000 1.136 318 R CA 1.507 57.726 56.100 0.198 0.000 0.926 318 R CB -0.866 29.518 30.300 0.140 0.000 0.837 318 R HN 0.258 nan 8.270 nan 0.000 0.429 319 L N 1.604 122.884 121.223 0.095 0.000 2.189 319 L HA -0.186 4.155 4.340 0.001 0.000 0.214 319 L C 2.320 179.274 176.870 0.140 0.000 1.097 319 L CA 1.650 56.552 54.840 0.102 0.000 0.764 319 L CB -0.502 41.577 42.059 0.033 0.000 0.900 319 L HN 0.103 nan 8.230 nan 0.000 0.436 320 R N -1.675 118.875 120.500 0.083 0.000 2.070 320 R HA -0.183 4.157 4.340 0.001 0.000 0.233 320 R C 2.313 178.575 176.300 -0.064 0.000 1.137 320 R CA 1.572 57.617 56.100 -0.091 0.000 0.945 320 R CB -0.388 29.867 30.300 -0.076 0.000 0.845 320 R HN 0.504 nan 8.270 nan 0.000 0.430 321 H N -0.601 118.522 119.070 0.089 0.000 2.265 321 H HA -0.231 4.325 4.556 0.001 0.000 0.295 321 H C 1.941 177.300 175.328 0.052 0.000 1.084 321 H CA 2.001 58.091 56.048 0.070 0.000 1.261 321 H CB -0.991 28.820 29.762 0.082 0.000 1.360 321 H HN 0.348 nan 8.280 nan 0.000 0.487 322 Y N 1.392 121.793 120.300 0.169 0.000 2.298 322 Y HA -0.208 4.342 4.550 0.000 0.000 0.287 322 Y C 2.493 178.417 175.900 0.039 0.000 1.164 322 Y CA 1.028 59.198 58.100 0.116 0.000 1.229 322 Y CB -0.591 38.007 38.460 0.230 0.000 0.977 322 Y HN 0.067 nan 8.280 nan 0.000 0.538 323 L N -0.918 120.298 121.223 -0.012 0.000 2.217 323 L HA -0.179 4.162 4.340 0.001 0.000 0.211 323 L C 2.165 179.008 176.870 -0.045 0.000 1.107 323 L CA 0.688 55.511 54.840 -0.029 0.000 0.783 323 L CB -0.301 41.709 42.059 -0.082 0.000 0.919 323 L HN 0.305 nan 8.230 nan 0.000 0.442 324 L N -0.936 120.268 121.223 -0.032 0.000 2.049 324 L HA -0.116 4.225 4.340 0.001 0.000 0.203 324 L C 2.766 179.568 176.870 -0.113 0.000 1.074 324 L CA 1.225 56.061 54.840 -0.006 0.000 0.749 324 L CB -0.703 41.394 42.059 0.063 0.000 0.907 324 L HN 0.301 nan 8.230 nan 0.000 0.439 325 S N -0.676 114.929 115.700 -0.159 0.000 2.488 325 S HA -0.207 4.263 4.470 0.001 0.000 0.246 325 S C 1.598 175.982 174.600 -0.360 0.000 0.992 325 S CA 1.068 59.139 58.200 -0.216 0.000 0.963 325 S CB -0.220 62.862 63.200 -0.196 0.000 0.754 325 S HN 0.451 nan 8.310 nan 0.000 0.519 326 Q N 0.005 119.486 119.800 -0.532 0.000 2.189 326 Q HA 0.317 4.657 4.340 0.001 0.000 0.223 326 Q C 1.231 176.936 176.000 -0.492 0.000 0.828 326 Q CA 0.523 55.878 55.803 -0.747 0.000 0.967 326 Q CB 0.341 28.148 28.738 -1.552 0.000 1.139 326 Q HN 0.726 nan 8.270 nan 0.000 0.497 327 G N 0.897 109.570 108.800 -0.212 0.000 2.249 327 G HA2 -0.213 3.748 3.960 0.001 0.000 0.273 327 G HA3 -0.213 3.748 3.960 0.001 0.000 0.273 327 G C 0.069 175.093 174.900 0.208 0.000 1.036 327 G CA 0.343 45.440 45.100 -0.006 0.000 0.824 327 G HN 0.314 nan 8.290 nan 0.000 0.504 328 W N -0.898 120.399 121.300 -0.005 0.000 3.278 328 W HA 0.546 5.207 4.660 0.001 0.000 0.308 328 W C 0.913 177.546 176.519 0.190 0.000 1.253 328 W CA -1.041 56.334 57.345 0.049 0.000 1.759 328 W CB -0.236 29.231 29.460 0.012 0.000 1.093 328 W HN 0.396 nan 8.180 nan 0.000 0.648 329 W N 1.916 123.252 121.300 0.060 0.000 3.464 329 W HA 0.243 4.904 4.660 0.000 0.000 0.292 329 W C -1.734 174.764 176.519 -0.036 0.000 1.262 329 W CA -0.760 56.562 57.345 -0.039 0.000 1.202 329 W CB 1.323 30.692 29.460 -0.152 0.000 1.334 329 W HN -0.086 nan 8.180 nan 0.000 0.561 330 D N 0.869 121.040 120.400 -0.382 0.000 2.559 330 D HA 0.210 4.850 4.640 0.001 0.000 0.250 330 D C 0.495 176.591 176.300 -0.339 0.000 1.135 330 D CA -0.424 53.431 54.000 -0.241 0.000 0.955 330 D CB 1.092 41.789 40.800 -0.172 0.000 1.442 330 D HN 0.188 nan 8.370 nan 0.000 0.471 331 E N -0.449 119.664 120.200 -0.145 0.000 2.110 331 E HA -0.164 4.186 4.350 0.001 0.000 0.193 331 E C 1.256 177.779 176.600 -0.127 0.000 0.988 331 E CA 1.044 57.391 56.400 -0.088 0.000 0.804 331 E CB 0.174 29.857 29.700 -0.028 0.000 0.745 331 E HN 0.455 nan 8.360 nan 0.000 0.458 332 E N 0.464 120.568 120.200 -0.159 0.000 2.047 332 E HA -0.172 4.179 4.350 0.001 0.000 0.191 332 E C 2.081 178.553 176.600 -0.213 0.000 0.987 332 E CA 0.714 57.029 56.400 -0.141 0.000 0.799 332 E CB -0.321 29.306 29.700 -0.121 0.000 0.752 332 E HN 0.352 nan 8.360 nan 0.000 0.449 333 Q N 0.380 119.937 119.800 -0.404 0.000 2.061 333 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 333 Q C 2.124 177.765 176.000 -0.599 0.000 0.984 333 Q CA 2.004 57.424 55.803 -0.638 0.000 0.846 333 Q CB -0.022 28.046 28.738 -1.117 0.000 0.902 333 Q HN 0.154 nan 8.270 nan 0.000 0.421 334 E N 0.469 120.329 120.200 -0.567 0.000 2.031 334 E HA -0.216 4.134 4.350 0.001 0.000 0.193 334 E C 1.724 178.467 176.600 0.239 0.000 0.994 334 E CA 1.460 57.974 56.400 0.190 0.000 0.800 334 E CB 0.029 29.948 29.700 0.364 0.000 0.752 334 E HN 0.078 nan 8.360 nan 0.000 0.447 335 K N 0.086 120.533 120.400 0.077 0.000 2.089 335 K HA -0.199 4.121 4.320 0.001 0.000 0.210 335 K C 2.122 178.771 176.600 0.082 0.000 1.048 335 K CA 1.390 57.718 56.287 0.067 0.000 0.926 335 K CB -0.515 31.992 32.500 0.012 0.000 0.714 335 K HN 0.310 nan 8.250 nan 0.000 0.448 336 A N 0.684 123.551 122.820 0.078 0.000 1.929 336 A HA -0.156 4.164 4.320 0.001 0.000 0.216 336 A C 1.997 179.709 177.584 0.214 0.000 1.176 336 A CA 0.860 52.958 52.037 0.102 0.000 0.628 336 A CB -0.825 18.215 19.000 0.067 0.000 0.816 336 A HN 0.602 nan 8.150 nan 0.000 0.444 337 W N 0.892 122.261 121.300 0.116 0.000 2.358 337 W HA -0.218 4.442 4.660 0.001 0.000 0.303 337 W C 2.205 178.809 176.519 0.142 0.000 1.208 337 W CA 1.462 58.930 57.345 0.205 0.000 1.274 337 W CB -0.112 29.620 29.460 0.452 0.000 1.138 337 W HN 0.309 nan 8.180 nan 0.000 0.515 338 R N 0.450 120.979 120.500 0.048 0.000 2.096 338 R HA -0.190 4.151 4.340 0.001 0.000 0.240 338 R C 2.401 178.602 176.300 -0.164 0.000 1.139 338 R CA 1.968 58.004 56.100 -0.107 0.000 0.952 338 R CB -0.513 29.789 30.300 0.003 0.000 0.854 338 R HN 0.031 nan 8.270 nan 0.000 0.436 339 K N 0.458 120.811 120.400 -0.078 0.000 2.002 339 K HA -0.246 4.075 4.320 0.001 0.000 0.209 339 K C 2.241 178.769 176.600 -0.119 0.000 1.048 339 K CA 1.800 58.042 56.287 -0.075 0.000 0.930 339 K CB -0.158 32.328 32.500 -0.023 0.000 0.714 339 K HN 0.254 nan 8.250 nan 0.000 0.438 340 Q N 1.142 120.871 119.800 -0.118 0.000 2.002 340 Q HA -0.174 4.166 4.340 0.001 0.000 0.204 340 Q C 2.055 177.879 176.000 -0.293 0.000 0.988 340 Q CA 2.870 58.593 55.803 -0.134 0.000 0.843 340 Q CB -0.166 28.573 28.738 0.001 0.000 0.908 340 Q HN 0.298 nan 8.270 nan 0.000 0.420 341 S N 0.168 115.486 115.700 -0.637 0.000 2.374 341 S HA -0.282 4.189 4.470 0.001 0.000 0.227 341 S C 2.003 176.403 174.600 -0.334 0.000 1.037 341 S CA 1.269 59.080 58.200 -0.650 0.000 1.024 341 S CB -0.593 61.982 63.200 -1.042 0.000 0.861 341 S HN 0.479 nan 8.310 nan 0.000 0.456 342 R N 1.651 121.980 120.500 -0.285 0.000 2.082 342 R HA -0.099 4.242 4.340 0.001 0.000 0.234 342 R C 2.774 178.994 176.300 -0.134 0.000 1.136 342 R CA 1.643 57.634 56.100 -0.183 0.000 0.935 342 R CB -0.383 29.826 30.300 -0.151 0.000 0.842 342 R HN 0.550 nan 8.270 nan 0.000 0.430 343 R N 0.434 120.864 120.500 -0.116 0.000 2.096 343 R HA -0.176 4.164 4.340 0.001 0.000 0.240 343 R C 1.838 178.104 176.300 -0.058 0.000 1.139 343 R CA 1.835 57.892 56.100 -0.072 0.000 0.952 343 R CB -0.108 30.159 30.300 -0.056 0.000 0.854 343 R HN 0.088 nan 8.270 nan 0.000 0.436 344 K N 0.295 120.649 120.400 -0.076 0.000 2.026 344 K HA -0.084 4.237 4.320 0.001 0.000 0.208 344 K C 2.187 178.770 176.600 -0.028 0.000 1.048 344 K CA 1.264 57.523 56.287 -0.047 0.000 0.929 344 K CB -0.664 31.804 32.500 -0.053 0.000 0.713 344 K HN 0.127 nan 8.250 nan 0.000 0.439 345 V N 1.429 121.311 119.914 -0.053 0.000 2.261 345 V HA -0.251 3.870 4.120 0.001 0.000 0.246 345 V C 2.459 178.569 176.094 0.026 0.000 1.047 345 V CA 1.866 64.154 62.300 -0.019 0.000 1.015 345 V CB -0.413 31.370 31.823 -0.067 0.000 0.642 345 V HN 0.212 nan 8.190 nan 0.000 0.446 346 M N -0.254 119.335 119.600 -0.019 0.000 2.267 346 M HA -0.183 4.298 4.480 0.001 0.000 0.263 346 M C 1.885 178.254 176.300 0.115 0.000 1.063 346 M CA 1.664 56.979 55.300 0.025 0.000 1.090 346 M CB -0.592 31.981 32.600 -0.046 0.000 1.392 346 M HN 0.352 nan 8.290 nan 0.000 0.422 347 E N -1.274 118.957 120.200 0.052 0.000 2.152 347 E HA -0.042 4.309 4.350 0.001 0.000 0.192 347 E C 1.844 178.464 176.600 0.033 0.000 0.983 347 E CA 1.024 57.445 56.400 0.035 0.000 0.818 347 E CB -0.061 29.642 29.700 0.006 0.000 0.758 347 E HN 0.590 nan 8.360 nan 0.000 0.467 348 A N 0.192 123.043 122.820 0.051 0.000 1.930 348 A HA -0.090 4.231 4.320 0.001 0.000 0.215 348 A C 1.849 179.454 177.584 0.034 0.000 1.176 348 A CA 0.459 52.514 52.037 0.029 0.000 0.632 348 A CB -0.549 18.480 19.000 0.048 0.000 0.819 348 A HN 0.356 nan 8.150 nan 0.000 0.445 349 F N 1.444 121.360 119.950 -0.057 0.000 2.025 349 F HA -0.232 4.295 4.527 0.001 0.000 0.297 349 F C 2.235 177.947 175.800 -0.147 0.000 1.132 349 F CA 2.465 60.423 58.000 -0.070 0.000 1.191 349 F CB -0.515 38.469 39.000 -0.027 0.000 0.963 349 F HN 0.379 nan 8.300 nan 0.000 0.481 350 E N -0.464 119.713 120.200 -0.038 0.000 2.070 350 E HA -0.283 4.067 4.350 0.001 0.000 0.197 350 E C 2.168 178.620 176.600 -0.245 0.000 1.004 350 E CA 1.416 57.716 56.400 -0.166 0.000 0.805 350 E CB -0.385 29.310 29.700 -0.008 0.000 0.744 350 E HN 0.470 nan 8.360 nan 0.000 0.451 351 Q N 0.059 119.759 119.800 -0.167 0.000 2.135 351 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 351 Q C 2.149 178.002 176.000 -0.245 0.000 0.981 351 Q CA 1.543 57.248 55.803 -0.165 0.000 0.856 351 Q CB -0.351 28.325 28.738 -0.105 0.000 0.902 351 Q HN 0.318 nan 8.270 nan 0.000 0.425 352 A N 0.827 123.438 122.820 -0.349 0.000 1.929 352 A HA -0.144 4.177 4.320 0.001 0.000 0.216 352 A C 1.997 179.140 177.584 -0.736 0.000 1.176 352 A CA 1.000 52.756 52.037 -0.468 0.000 0.628 352 A CB -0.271 18.443 19.000 -0.477 0.000 0.816 352 A HN 0.306 nan 8.150 nan 0.000 0.444 353 E N 0.070 119.715 120.200 -0.926 0.000 2.058 353 E HA -0.224 4.127 4.350 0.001 0.000 0.194 353 E C 1.906 178.280 176.600 -0.376 0.000 0.997 353 E CA 1.539 57.456 56.400 -0.805 0.000 0.801 353 E CB -0.248 29.048 29.700 -0.673 0.000 0.746 353 E HN 0.782 nan 8.360 nan 0.000 0.450 354 R N 1.383 121.713 120.500 -0.283 0.000 2.319 354 R HA 0.140 4.481 4.340 0.001 0.000 0.204 354 R C 0.332 176.549 176.300 -0.137 0.000 0.954 354 R CA 0.202 56.200 56.100 -0.169 0.000 1.066 354 R CB -0.086 30.135 30.300 -0.132 0.000 0.991 354 R HN -0.093 nan 8.270 nan 0.000 0.486 355 K N 2.487 122.793 120.400 -0.157 0.000 2.118 355 K HA 0.328 4.648 4.320 0.001 0.000 0.267 355 K C -2.269 174.277 176.600 -0.089 0.000 0.991 355 K CA -2.150 54.072 56.287 -0.109 0.000 0.916 355 K CB 1.216 33.652 32.500 -0.107 0.000 1.041 355 K HN -0.023 nan 8.250 nan 0.000 0.455 356 P HA 0.175 nan 4.420 nan 0.000 0.281 356 P C -1.050 176.201 177.300 -0.083 0.000 1.249 356 P CA -0.583 62.474 63.100 -0.071 0.000 0.810 356 P CB 0.877 32.558 31.700 -0.032 0.000 1.008 357 K N 2.590 122.877 120.400 -0.188 0.000 2.219 357 K HA 0.307 4.628 4.320 0.001 0.000 0.258 357 K C -2.032 174.568 176.600 0.000 0.000 1.008 357 K CA -1.639 54.537 56.287 -0.185 0.000 0.928 357 K CB -1.388 30.785 32.500 -0.544 0.000 0.983 357 K HN 0.343 nan 8.250 nan 0.000 0.484 358 P HA -0.131 nan 4.420 nan 0.000 0.271 358 P C -0.675 176.778 177.300 0.255 0.000 1.228 358 P CA 0.003 63.193 63.100 0.150 0.000 0.797 358 P CB 0.328 32.109 31.700 0.135 0.000 0.914 359 N N 1.385 120.195 118.700 0.183 0.000 2.497 359 N HA 0.032 4.772 4.740 0.001 0.000 0.268 359 N C -1.483 174.122 175.510 0.159 0.000 1.171 359 N CA -1.316 51.838 53.050 0.174 0.000 0.948 359 N CB 0.294 38.849 38.487 0.113 0.000 1.069 359 N HN 0.211 nan 8.380 nan 0.000 0.460 360 P HA -0.180 nan 4.420 nan 0.000 0.219 360 P C 0.292 177.653 177.300 0.102 0.000 1.144 360 P CA 1.036 64.141 63.100 0.009 0.000 0.806 360 P CB 0.130 31.758 31.700 -0.120 0.000 0.771 361 N N -0.969 117.813 118.700 0.136 0.000 2.453 361 N HA -0.054 4.686 4.740 0.001 0.000 0.183 361 N C 1.419 177.072 175.510 0.239 0.000 1.041 361 N CA 0.771 53.947 53.050 0.211 0.000 0.900 361 N CB -0.459 38.099 38.487 0.118 0.000 0.961 361 N HN 0.296 nan 8.380 nan 0.000 0.443 362 L N 0.895 122.209 121.223 0.152 0.000 2.551 362 L HA -0.036 4.304 4.340 0.001 0.000 0.228 362 L C 1.725 178.638 176.870 0.073 0.000 1.153 362 L CA 0.200 55.111 54.840 0.118 0.000 0.851 362 L CB -0.279 41.840 42.059 0.099 0.000 0.959 362 L HN 0.152 nan 8.230 nan 0.000 0.451 363 L N -4.122 117.103 121.223 0.003 0.000 2.478 363 L HA 0.053 4.394 4.340 0.001 0.000 0.223 363 L C 1.599 178.303 176.870 -0.278 0.000 1.140 363 L CA 1.472 56.201 54.840 -0.185 0.000 0.842 363 L CB -0.845 41.007 42.059 -0.346 0.000 0.953 363 L HN -0.057 nan 8.230 nan 0.000 0.452 364 F N 0.079 120.040 119.950 0.019 0.000 2.714 364 F HA 0.313 4.841 4.527 0.001 0.000 0.294 364 F C 1.635 177.460 175.800 0.041 0.000 1.120 364 F CA 0.054 58.070 58.000 0.027 0.000 1.398 364 F CB -0.247 38.766 39.000 0.021 0.000 1.120 364 F HN 0.162 nan 8.300 nan 0.000 0.589 365 S N -0.697 115.125 115.700 0.203 0.000 2.632 365 S HA 0.264 4.735 4.470 0.001 0.000 0.271 365 S C 0.299 174.958 174.600 0.098 0.000 1.260 365 S CA -0.504 57.782 58.200 0.144 0.000 1.010 365 S CB 1.315 64.586 63.200 0.117 0.000 0.965 365 S HN 0.309 nan 8.310 nan 0.000 0.534 366 D N -0.570 119.887 120.400 0.094 0.000 3.028 366 D HA -0.139 4.502 4.640 0.001 0.000 0.207 366 D C 0.951 177.271 176.300 0.033 0.000 1.100 366 D CA 0.927 54.966 54.000 0.064 0.000 0.995 366 D CB -1.725 39.102 40.800 0.045 0.000 1.108 366 D HN 0.342 nan 8.370 nan 0.000 0.421 367 V N -0.814 119.131 119.914 0.052 0.000 2.295 367 V HA -0.166 3.955 4.120 0.001 0.000 0.246 367 V C 1.189 177.157 176.094 -0.210 0.000 1.049 367 V CA 1.832 64.100 62.300 -0.054 0.000 1.024 367 V CB -0.194 31.662 31.823 0.055 0.000 0.648 367 V HN 0.228 nan 8.190 nan 0.000 0.447 368 Y N -1.972 118.352 120.300 0.040 0.000 0.000 368 Y HA 0.347 4.898 4.550 0.001 0.000 0.000 368 Y C 1.310 177.232 175.900 0.036 0.000 0.000 368 Y CA -0.550 57.571 58.100 0.035 0.000 0.000 368 Y CB 1.075 39.554 38.460 0.033 0.000 0.000 368 Y HN -0.201 nan 8.280 nan 0.000 0.000 369 Q N 0.585 120.513 119.800 0.213 0.000 1.990 369 Q HA -0.108 4.232 4.340 0.001 0.000 0.200 369 Q C 0.134 176.205 176.000 0.120 0.000 0.980 369 Q CA 1.304 57.183 55.803 0.127 0.000 0.832 369 Q CB 0.120 28.917 28.738 0.100 0.000 0.897 369 Q HN 0.669 nan 8.270 nan 0.000 0.427 370 E N 0.117 120.387 120.200 0.117 0.000 2.277 370 E HA 0.220 4.571 4.350 0.001 0.000 0.274 370 E C -1.026 175.626 176.600 0.088 0.000 1.022 370 E CA -0.502 55.943 56.400 0.075 0.000 0.853 370 E CB 1.002 30.722 29.700 0.034 0.000 1.086 370 E HN 0.269 nan 8.360 nan 0.000 0.397 371 M N 4.919 124.559 119.600 0.066 0.000 2.162 371 M HA 0.288 4.768 4.480 0.001 0.000 0.356 371 M C -2.271 174.030 176.300 0.002 0.000 1.303 371 M CA -1.671 53.671 55.300 0.070 0.000 1.116 371 M CB 0.968 33.606 32.600 0.062 0.000 1.632 371 M HN 0.333 nan 8.290 nan 0.000 0.469 372 P HA 0.114 nan 4.420 nan 0.000 0.271 372 P C -0.350 176.918 177.300 -0.052 0.000 1.218 372 P CA -0.032 63.005 63.100 -0.105 0.000 0.780 372 P CB 0.792 32.382 31.700 -0.182 0.000 0.901 373 A N 2.689 125.475 122.820 -0.057 0.000 1.873 373 A HA -0.270 4.050 4.320 0.001 0.000 0.218 373 A C 1.997 179.557 177.584 -0.039 0.000 1.193 373 A CA 1.588 53.599 52.037 -0.043 0.000 0.629 373 A CB -1.194 17.781 19.000 -0.041 0.000 0.826 373 A HN 0.521 nan 8.150 nan 0.000 0.447 374 Q N -0.810 118.968 119.800 -0.035 0.000 2.181 374 Q HA -0.116 4.225 4.340 0.001 0.000 0.205 374 Q C 2.072 178.068 176.000 -0.007 0.000 0.980 374 Q CA 0.980 56.770 55.803 -0.021 0.000 0.862 374 Q CB -0.513 28.216 28.738 -0.014 0.000 0.905 374 Q HN 0.654 nan 8.270 nan 0.000 0.429 375 L N 0.569 121.797 121.223 0.009 0.000 2.156 375 L HA -0.123 4.218 4.340 0.001 0.000 0.208 375 L C 2.295 179.151 176.870 -0.023 0.000 1.095 375 L CA 1.395 56.271 54.840 0.060 0.000 0.770 375 L CB -0.408 41.724 42.059 0.122 0.000 0.914 375 L HN 0.191 nan 8.230 nan 0.000 0.439 376 R N 0.074 120.540 120.500 -0.057 0.000 2.115 376 R HA -0.150 4.191 4.340 0.001 0.000 0.230 376 R C 2.203 178.408 176.300 -0.159 0.000 1.111 376 R CA 1.067 57.095 56.100 -0.121 0.000 0.976 376 R CB 0.085 30.340 30.300 -0.075 0.000 0.870 376 R HN 0.341 nan 8.270 nan 0.000 0.445 377 K N 0.025 120.364 120.400 -0.102 0.000 2.148 377 K HA -0.165 4.156 4.320 0.001 0.000 0.204 377 K C 2.099 178.628 176.600 -0.118 0.000 1.050 377 K CA 1.404 57.637 56.287 -0.091 0.000 0.942 377 K CB 0.022 32.492 32.500 -0.049 0.000 0.724 377 K HN 0.346 nan 8.250 nan 0.000 0.446 378 Q N 0.443 120.167 119.800 -0.126 0.000 2.172 378 Q HA -0.142 4.198 4.340 0.001 0.000 0.200 378 Q C 2.174 177.929 176.000 -0.409 0.000 0.964 378 Q CA 0.935 56.672 55.803 -0.110 0.000 0.855 378 Q CB 0.105 28.893 28.738 0.083 0.000 0.918 378 Q HN 0.330 nan 8.270 nan 0.000 0.444 379 Q N 1.272 120.609 119.800 -0.770 0.000 1.967 379 Q HA -0.250 4.090 4.340 0.001 0.000 0.202 379 Q C 2.040 177.738 176.000 -0.504 0.000 0.985 379 Q CA 1.909 57.005 55.803 -1.177 0.000 0.839 379 Q CB -0.039 28.213 28.738 -0.810 0.000 0.906 379 Q HN 0.483 nan 8.270 nan 0.000 0.423 380 E N -0.270 119.754 120.200 -0.295 0.000 2.171 380 E HA -0.224 4.126 4.350 0.001 0.000 0.197 380 E C 1.966 178.505 176.600 -0.102 0.000 0.997 380 E CA 1.519 57.826 56.400 -0.155 0.000 0.810 380 E CB -0.371 29.265 29.700 -0.107 0.000 0.738 380 E HN 0.212 nan 8.360 nan 0.000 0.467 381 S N 0.504 116.140 115.700 -0.107 0.000 2.356 381 S HA -0.152 4.319 4.470 0.001 0.000 0.223 381 S C 1.973 176.580 174.600 0.013 0.000 1.032 381 S CA 1.028 59.208 58.200 -0.034 0.000 1.005 381 S CB -0.326 62.855 63.200 -0.032 0.000 0.867 381 S HN 0.371 nan 8.310 nan 0.000 0.449 382 L N 1.711 122.929 121.223 -0.009 0.000 2.131 382 L HA 0.115 4.455 4.340 0.001 0.000 0.210 382 L C 2.435 179.336 176.870 0.051 0.000 1.092 382 L CA 1.790 56.666 54.840 0.060 0.000 0.759 382 L CB -1.145 40.994 42.059 0.133 0.000 0.903 382 L HN 0.377 nan 8.230 nan 0.000 0.435 383 A N -0.387 122.430 122.820 -0.006 0.000 1.845 383 A HA -0.225 4.096 4.320 0.001 0.000 0.215 383 A C 2.440 180.031 177.584 0.012 0.000 1.195 383 A CA 1.806 53.836 52.037 -0.013 0.000 0.616 383 A CB -0.607 18.369 19.000 -0.039 0.000 0.832 383 A HN 0.438 nan 8.150 nan 0.000 0.443 384 R N -1.713 118.803 120.500 0.027 0.000 2.103 384 R HA -0.225 4.115 4.340 0.001 0.000 0.242 384 R C 2.273 178.629 176.300 0.093 0.000 1.142 384 R CA 1.932 58.060 56.100 0.047 0.000 0.960 384 R CB -0.603 29.731 30.300 0.056 0.000 0.858 384 R HN 0.820 nan 8.270 nan 0.000 0.439 385 H N 0.668 119.769 119.070 0.053 0.000 2.319 385 H HA -0.066 4.491 4.556 0.001 0.000 0.299 385 H C 1.872 177.289 175.328 0.148 0.000 1.092 385 H CA 1.709 57.834 56.048 0.127 0.000 1.302 385 H CB -0.179 29.599 29.762 0.026 0.000 1.373 385 H HN 0.085 nan 8.280 nan 0.000 0.497 386 L N -0.065 121.114 121.223 -0.073 0.000 2.217 386 L HA -0.139 4.201 4.340 0.001 0.000 0.211 386 L C 2.454 179.272 176.870 -0.086 0.000 1.107 386 L CA 1.002 55.752 54.840 -0.150 0.000 0.783 386 L CB -0.375 41.605 42.059 -0.130 0.000 0.919 386 L HN 0.432 nan 8.230 nan 0.000 0.442 387 Q N -0.629 119.135 119.800 -0.060 0.000 2.124 387 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 387 Q C 1.983 177.916 176.000 -0.111 0.000 0.977 387 Q CA 2.011 57.776 55.803 -0.062 0.000 0.850 387 Q CB -0.110 28.603 28.738 -0.042 0.000 0.901 387 Q HN 0.472 nan 8.270 nan 0.000 0.429 388 T N -1.086 113.372 114.554 -0.161 0.000 3.010 388 T HA 0.001 4.352 4.350 0.001 0.000 0.252 388 T C 0.570 174.928 174.700 -0.569 0.000 1.047 388 T CA 0.741 62.607 62.100 -0.390 0.000 1.140 388 T CB 0.090 68.636 68.868 -0.537 0.000 0.885 388 T HN 0.284 nan 8.240 nan 0.000 0.464 389 Y N 0.140 120.354 120.300 -0.144 0.000 2.527 389 Y HA 0.451 5.001 4.550 0.001 0.000 0.247 389 Y C 2.235 178.216 175.900 0.135 0.000 1.138 389 Y CA -1.069 57.048 58.100 0.029 0.000 1.228 389 Y CB -0.376 38.157 38.460 0.121 0.000 1.252 389 Y HN 0.176 nan 8.280 nan 0.000 0.531 390 G N 1.408 110.297 108.800 0.150 0.000 2.605 390 G HA2 -0.346 3.615 3.960 0.001 0.000 0.222 390 G HA3 -0.346 3.615 3.960 0.001 0.000 0.222 390 G C 1.364 176.380 174.900 0.194 0.000 1.092 390 G CA 1.530 46.753 45.100 0.204 0.000 0.730 390 G HN 0.672 nan 8.290 nan 0.000 0.588 391 E N -0.548 119.640 120.200 -0.020 0.000 2.347 391 E HA -0.095 4.256 4.350 0.001 0.000 0.196 391 E C 1.373 177.859 176.600 -0.189 0.000 1.008 391 E CA 0.898 57.207 56.400 -0.153 0.000 0.852 391 E CB -0.377 29.142 29.700 -0.302 0.000 0.783 391 E HN 0.688 nan 8.360 nan 0.000 0.505 392 H N -1.111 118.018 119.070 0.099 0.000 2.551 392 H HA 0.190 4.747 4.556 0.001 0.000 0.271 392 H C -0.555 174.547 175.328 -0.377 0.000 0.984 392 H CA -0.162 55.809 56.048 -0.129 0.000 1.164 392 H CB 0.163 29.810 29.762 -0.192 0.000 1.437 392 H HN 0.099 nan 8.280 nan 0.000 0.550 393 Y N -0.363 120.016 120.300 0.133 0.000 2.621 393 Y HA 0.326 4.876 4.550 0.001 0.000 0.334 393 Y C -2.001 173.973 175.900 0.123 0.000 1.074 393 Y CA -3.382 54.781 58.100 0.105 0.000 1.149 393 Y CB 0.899 39.400 38.460 0.067 0.000 1.302 393 Y HN -0.129 nan 8.280 nan 0.000 0.501 394 P HA 0.224 nan 4.420 nan 0.000 0.220 394 P C 0.429 178.022 177.300 0.489 0.000 1.793 394 P CA 0.277 63.621 63.100 0.407 0.000 0.917 394 P CB -0.195 31.723 31.700 0.364 0.000 1.755 395 L N 0.194 121.607 121.223 0.317 0.000 2.127 395 L HA -0.202 4.138 4.340 0.001 0.000 0.211 395 L C 1.905 178.942 176.870 0.279 0.000 1.089 395 L CA 1.516 56.508 54.840 0.253 0.000 0.757 395 L CB -0.784 41.363 42.059 0.146 0.000 0.899 395 L HN 0.231 nan 8.230 nan 0.000 0.434 396 D N -1.433 119.103 120.400 0.226 0.000 2.219 396 D HA -0.210 4.430 4.640 0.001 0.000 0.205 396 D C 1.799 178.128 176.300 0.049 0.000 0.970 396 D CA 1.197 55.248 54.000 0.087 0.000 0.851 396 D CB -0.582 40.203 40.800 -0.025 0.000 0.943 396 D HN 0.487 nan 8.370 nan 0.000 0.488 397 H N -0.755 118.418 119.070 0.173 0.000 2.502 397 H HA 0.094 4.650 4.556 0.001 0.000 0.283 397 H C 0.266 175.519 175.328 -0.125 0.000 1.015 397 H CA 0.347 56.405 56.048 0.016 0.000 1.298 397 H CB 0.123 29.865 29.762 -0.034 0.000 1.411 397 H HN 0.133 nan 8.280 nan 0.000 0.556 398 F N 0.901 120.945 119.950 0.157 0.000 2.450 398 F HA 0.173 4.700 4.527 0.001 0.000 0.328 398 F C 0.777 176.617 175.800 0.066 0.000 1.068 398 F CA -1.203 56.859 58.000 0.104 0.000 1.007 398 F CB 0.619 39.679 39.000 0.100 0.000 1.251 398 F HN -0.152 nan 8.300 nan 0.000 0.492 399 D N 1.808 122.346 120.400 0.230 0.000 2.382 399 D HA 0.171 4.811 4.640 0.001 0.000 0.245 399 D C 0.062 176.440 176.300 0.130 0.000 1.120 399 D CA 0.484 54.565 54.000 0.135 0.000 0.890 399 D CB 0.530 41.392 40.800 0.102 0.000 1.201 399 D HN 0.377 nan 8.370 nan 0.000 0.433 400 K N 0.000 120.450 120.400 0.084 0.000 2.780 400 K HA 0.000 4.320 4.320 0.001 0.000 0.191 400 K CA 0.000 56.326 56.287 0.065 0.000 0.838 400 K CB 0.000 32.537 32.500 0.062 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543