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 1z7d_1_C DATA FIRST_RESID 7 DATA SEQUENCE KTPEDYINNE LKYGAHNYDP IPVVLKRAKG VFVYDVNDKR YYDFLSAYSS DATA SEQUENCE VNQGHCHPNI LNAMINQAKN LTICSRAFFS VPLGICERYL TNLLGYDKVL DATA SEQUENCE MMNTGAEANE TAYKLCRKWG YEVKKIPENM AKIVVCXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XYDDLEALEE ELKDPNVCAF IVEPIQGEAG DATA SEQUENCE VIVPSDNYLQ GVYDICKKYN VLFVADEVQT GLGRTGKLLC VHHYNVKPDV DATA SEQUENCE ILLGKALSGG HYPISAVLAN DDIMLVIKPG EHGSTYGGNP LAASICVEAL DATA SEQUENCE NVLINEKLCE NAEKLGGPFL ENLKRELKDS KIVRDVRGKG LLCAIEFKNE DATA SEQUENCE LVNVLDICLK LKENGLITRD VHDKTIRLTP PLCITKEQLD ECTEIIVKTV DATA SEQUENCE KFFD 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 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.609 176.600 0.014 0.000 0.988 7 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 7 K CB 0.000 32.247 32.500 -0.421 0.000 1.064 8 T N -1.906 112.633 114.554 -0.024 0.000 2.902 8 T HA 0.380 4.730 4.350 0.000 0.000 0.280 8 T C -1.814 172.971 174.700 0.143 0.000 0.992 8 T CA -1.659 60.477 62.100 0.060 0.000 1.015 8 T CB 1.323 70.203 68.868 0.020 0.000 1.044 8 T HN 0.088 nan 8.240 nan 0.000 0.520 9 P HA -0.168 nan 4.420 nan 0.000 0.216 9 P C 1.174 178.552 177.300 0.130 0.000 1.157 9 P CA 1.393 64.594 63.100 0.169 0.000 0.880 9 P CB -0.017 31.743 31.700 0.101 0.000 0.791 10 E N -0.666 119.573 120.200 0.067 0.000 2.110 10 E HA -0.176 4.174 4.350 0.000 0.000 0.193 10 E C 1.690 178.297 176.600 0.012 0.000 0.988 10 E CA 1.290 57.711 56.400 0.035 0.000 0.804 10 E CB -1.146 28.563 29.700 0.016 0.000 0.745 10 E HN 0.318 nan 8.360 nan 0.000 0.458 11 D N -0.175 120.203 120.400 -0.038 0.000 2.117 11 D HA -0.155 4.485 4.640 0.000 0.000 0.197 11 D C 1.750 177.963 176.300 -0.144 0.000 0.987 11 D CA 1.084 55.004 54.000 -0.132 0.000 0.829 11 D CB -0.416 40.225 40.800 -0.264 0.000 0.961 11 D HN 0.308 nan 8.370 nan 0.000 0.460 12 Y N 0.602 120.916 120.300 0.024 0.000 2.163 12 Y HA -0.071 4.479 4.550 0.000 0.000 0.288 12 Y C 2.464 178.381 175.900 0.027 0.000 1.136 12 Y CA 0.521 58.636 58.100 0.025 0.000 1.147 12 Y CB -0.165 38.304 38.460 0.015 0.000 0.987 12 Y HN -0.060 nan 8.280 nan 0.000 0.509 13 I N -0.033 120.634 120.570 0.162 0.000 2.179 13 I HA -0.325 3.845 4.170 0.000 0.000 0.242 13 I C 1.820 177.971 176.117 0.057 0.000 1.088 13 I CA 1.231 62.584 61.300 0.088 0.000 1.357 13 I CB -0.432 37.599 38.000 0.053 0.000 1.051 13 I HN 0.270 nan 8.210 nan 0.000 0.409 14 N N 0.995 119.719 118.700 0.040 0.000 2.166 14 N HA -0.205 4.535 4.740 0.000 0.000 0.186 14 N C 1.611 177.154 175.510 0.055 0.000 1.019 14 N CA 1.322 54.387 53.050 0.024 0.000 0.856 14 N CB -0.692 37.799 38.487 0.007 0.000 0.993 14 N HN 0.340 nan 8.380 nan 0.000 0.426 15 N N 1.158 119.913 118.700 0.092 0.000 2.084 15 N HA -0.123 4.617 4.740 0.000 0.000 0.190 15 N C 1.364 177.018 175.510 0.239 0.000 1.030 15 N CA 1.283 54.445 53.050 0.187 0.000 0.849 15 N CB 0.008 38.594 38.487 0.164 0.000 1.012 15 N HN 0.309 nan 8.380 nan 0.000 0.423 16 E N -0.218 120.089 120.200 0.178 0.000 2.106 16 E HA -0.118 4.232 4.350 0.000 0.000 0.192 16 E C 1.989 178.679 176.600 0.150 0.000 0.984 16 E CA 0.584 57.086 56.400 0.169 0.000 0.806 16 E CB -0.107 29.669 29.700 0.126 0.000 0.750 16 E HN 0.416 nan 8.360 nan 0.000 0.458 17 L N 0.867 122.138 121.223 0.080 0.000 2.127 17 L HA -0.229 4.111 4.340 0.000 0.000 0.211 17 L C 2.559 179.539 176.870 0.183 0.000 1.089 17 L CA 1.267 56.134 54.840 0.045 0.000 0.757 17 L CB -0.180 41.836 42.059 -0.072 0.000 0.899 17 L HN 0.050 nan 8.230 nan 0.000 0.434 18 K N -0.813 119.610 120.400 0.039 0.000 2.067 18 K HA -0.136 4.184 4.320 0.000 0.000 0.203 18 K C 1.658 178.088 176.600 -0.284 0.000 1.048 18 K CA 1.277 57.459 56.287 -0.175 0.000 0.954 18 K CB -0.041 32.229 32.500 -0.385 0.000 0.737 18 K HN 0.138 nan 8.250 nan 0.000 0.444 19 Y N -0.282 120.064 120.300 0.076 0.000 2.449 19 Y HA 0.340 4.890 4.550 -0.000 0.000 0.254 19 Y C 0.856 176.790 175.900 0.058 0.000 1.140 19 Y CA -0.048 58.084 58.100 0.054 0.000 1.272 19 Y CB 1.153 39.639 38.460 0.044 0.000 1.114 19 Y HN 0.076 nan 8.280 nan 0.000 0.525 20 G N -0.209 108.710 108.800 0.199 0.000 2.481 20 G HA2 0.629 4.589 3.960 0.000 0.000 0.315 20 G HA3 0.629 4.589 3.960 0.000 0.000 0.315 20 G C -0.986 174.009 174.900 0.159 0.000 1.231 20 G CA -0.663 44.538 45.100 0.169 0.000 0.968 20 G HN 0.184 nan 8.290 nan 0.000 0.482 21 A N 0.211 123.096 122.820 0.108 0.000 2.425 21 A HA 0.403 4.723 4.320 0.000 0.000 0.249 21 A C 0.158 177.858 177.584 0.194 0.000 1.084 21 A CA -0.346 51.721 52.037 0.049 0.000 0.781 21 A CB -0.103 18.909 19.000 0.018 0.000 1.019 21 A HN 0.836 nan 8.150 nan 0.000 0.490 22 H N 2.395 121.473 119.070 0.014 0.000 2.768 22 H HA 0.018 4.574 4.556 -0.000 0.000 0.228 22 H C 0.558 175.871 175.328 -0.025 0.000 1.812 22 H CA -0.204 55.853 56.048 0.014 0.000 1.273 22 H CB 0.078 29.843 29.762 0.004 0.000 1.631 22 H HN 0.794 nan 8.280 nan 0.000 0.526 23 N N 0.318 119.053 118.700 0.059 0.000 2.412 23 N HA -0.092 4.648 4.740 0.000 0.000 0.184 23 N C -0.425 174.843 175.510 -0.403 0.000 1.101 23 N CA 0.375 53.324 53.050 -0.170 0.000 0.881 23 N CB 0.220 38.567 38.487 -0.233 0.000 0.969 23 N HN 0.340 nan 8.380 nan 0.000 0.459 24 Y N -0.513 119.812 120.300 0.043 0.000 2.576 24 Y HA 0.421 4.971 4.550 -0.000 0.000 0.346 24 Y C -0.771 175.134 175.900 0.009 0.000 1.018 24 Y CA -1.413 56.700 58.100 0.021 0.000 1.050 24 Y CB 1.836 40.307 38.460 0.018 0.000 1.280 24 Y HN -0.182 nan 8.280 nan 0.000 0.474 25 D N 2.205 122.713 120.400 0.181 0.000 2.443 25 D HA 0.399 5.039 4.640 0.000 0.000 0.281 25 D C -2.798 173.547 176.300 0.075 0.000 1.210 25 D CA -1.660 52.392 54.000 0.085 0.000 0.875 25 D CB 0.527 41.354 40.800 0.045 0.000 1.125 25 D HN 0.172 nan 8.370 nan 0.000 0.503 26 P HA 0.308 nan 4.420 nan 0.000 0.277 26 P C 0.058 177.358 177.300 0.000 0.000 1.240 26 P CA -0.766 62.350 63.100 0.027 0.000 0.798 26 P CB 0.758 32.457 31.700 -0.002 0.000 0.979 27 I N 3.607 124.167 120.570 -0.017 0.000 2.828 27 I HA -0.052 4.118 4.170 0.000 0.000 0.292 27 I C -1.388 174.700 176.117 -0.048 0.000 1.206 27 I CA -1.377 59.901 61.300 -0.037 0.000 1.420 27 I CB -0.529 37.436 38.000 -0.059 0.000 1.368 27 I HN 0.277 nan 8.210 nan 0.000 0.556 28 P HA 0.078 nan 4.420 nan 0.000 0.238 28 P C -0.383 176.893 177.300 -0.040 0.000 1.714 28 P CA 0.125 63.210 63.100 -0.025 0.000 0.908 28 P CB -0.273 31.423 31.700 -0.007 0.000 1.893 29 V N 0.230 120.090 119.914 -0.091 0.000 2.532 29 V HA 0.347 4.467 4.120 0.000 0.000 0.295 29 V C 0.465 176.498 176.094 -0.101 0.000 1.041 29 V CA -0.868 61.350 62.300 -0.136 0.000 0.926 29 V CB 2.343 33.963 31.823 -0.338 0.000 0.992 29 V HN -0.097 nan 8.190 nan 0.000 0.457 30 V N 5.253 125.128 119.914 -0.065 0.000 2.349 30 V HA 0.381 4.501 4.120 0.000 0.000 0.284 30 V C -0.449 175.587 176.094 -0.095 0.000 1.014 30 V CA -0.477 61.778 62.300 -0.074 0.000 0.826 30 V CB 1.148 32.952 31.823 -0.032 0.000 1.009 30 V HN 0.531 nan 8.190 nan 0.000 0.431 31 L N 5.285 126.437 121.223 -0.118 0.000 2.357 31 L HA 0.555 4.895 4.340 0.000 0.000 0.273 31 L C 0.924 177.729 176.870 -0.108 0.000 1.080 31 L CA 0.188 54.974 54.840 -0.091 0.000 0.803 31 L CB 1.411 43.407 42.059 -0.105 0.000 1.174 31 L HN 0.836 nan 8.230 nan 0.000 0.443 32 K N 0.801 121.166 120.400 -0.057 0.000 2.529 32 K HA 0.349 4.669 4.320 0.000 0.000 0.215 32 K C 0.467 177.049 176.600 -0.030 0.000 1.286 32 K CA -0.401 55.843 56.287 -0.071 0.000 0.997 32 K CB 1.299 33.750 32.500 -0.081 0.000 1.063 32 K HN 0.426 nan 8.250 nan 0.000 0.590 33 R N 0.198 120.713 120.500 0.025 0.000 2.663 33 R HA 0.661 5.001 4.340 0.000 0.000 0.267 33 R C -2.086 174.295 176.300 0.136 0.000 1.038 33 R CA -0.507 55.624 56.100 0.052 0.000 0.886 33 R CB 2.455 32.759 30.300 0.007 0.000 1.249 33 R HN 0.215 nan 8.270 nan 0.000 0.463 34 A N 2.401 125.277 122.820 0.094 0.000 2.566 34 A HA 0.649 4.969 4.320 0.000 0.000 0.297 34 A C -1.884 175.789 177.584 0.148 0.000 1.059 34 A CA -0.618 51.436 52.037 0.028 0.000 0.691 34 A CB 2.037 20.757 19.000 -0.467 0.000 1.282 34 A HN 0.488 nan 8.150 nan 0.000 0.401 35 K N 1.042 121.586 120.400 0.241 0.000 2.565 35 K HA 0.613 4.933 4.320 0.000 0.000 0.251 35 K C 0.639 177.373 176.600 0.223 0.000 0.956 35 K CA 0.933 57.358 56.287 0.231 0.000 0.809 35 K CB 1.287 33.913 32.500 0.209 0.000 1.267 35 K HN 2.465 nan 8.250 nan 0.000 0.438 36 G N 1.643 110.543 108.800 0.166 0.000 2.629 36 G HA2 -0.346 3.614 3.960 0.000 0.000 0.313 36 G HA3 -0.346 3.614 3.960 0.000 0.000 0.313 36 G C 0.540 175.480 174.900 0.067 0.000 1.217 36 G CA 0.352 45.504 45.100 0.086 0.000 0.994 36 G HN 0.748 nan 8.290 nan 0.000 0.549 37 V N 1.147 120.988 119.914 -0.122 0.000 3.541 37 V HA 0.364 4.484 4.120 0.000 0.000 0.267 37 V C 0.797 176.673 176.094 -0.362 0.000 1.213 37 V CA 1.115 63.255 62.300 -0.266 0.000 1.149 37 V CB -0.747 30.838 31.823 -0.397 0.000 0.822 37 V HN 0.320 nan 8.190 nan 0.000 0.462 38 F N -0.157 119.781 119.950 -0.020 0.000 2.492 38 F HA 0.690 5.217 4.527 0.000 0.000 0.327 38 F C -0.070 175.550 175.800 -0.300 0.000 1.079 38 F CA -1.125 56.733 58.000 -0.237 0.000 0.967 38 F CB 1.967 40.721 39.000 -0.410 0.000 1.169 38 F HN -0.162 nan 8.300 nan 0.000 0.472 39 V N -0.374 119.415 119.914 -0.209 0.000 3.001 39 V HA 0.646 4.766 4.120 0.000 0.000 0.314 39 V C -1.819 174.031 176.094 -0.406 0.000 1.099 39 V CA -1.143 61.002 62.300 -0.258 0.000 0.989 39 V CB 1.946 33.650 31.823 -0.199 0.000 1.040 39 V HN 0.627 nan 8.190 nan 0.000 0.434 40 Y N 1.594 121.916 120.300 0.037 0.000 2.361 40 Y HA 0.642 5.192 4.550 -0.000 0.000 0.337 40 Y C 0.028 175.964 175.900 0.060 0.000 0.965 40 Y CA -0.856 57.275 58.100 0.053 0.000 1.091 40 Y CB 1.493 39.939 38.460 -0.022 0.000 1.182 40 Y HN 0.983 nan 8.280 nan 0.000 0.450 41 D N 0.305 120.857 120.400 0.253 0.000 2.478 41 D HA 0.118 4.758 4.640 0.000 0.000 0.269 41 D C 1.165 177.529 176.300 0.107 0.000 1.232 41 D CA -0.509 53.587 54.000 0.160 0.000 1.059 41 D CB 0.531 41.455 40.800 0.208 0.000 1.104 41 D HN 0.335 nan 8.370 nan 0.000 0.566 42 V N -2.250 117.702 119.914 0.064 0.000 2.913 42 V HA -0.081 4.039 4.120 0.000 0.000 0.260 42 V C 1.043 177.187 176.094 0.083 0.000 1.098 42 V CA 1.159 63.496 62.300 0.062 0.000 1.121 42 V CB -0.933 30.949 31.823 0.098 0.000 0.714 42 V HN 0.411 nan 8.190 nan 0.000 0.487 43 N N 0.139 118.891 118.700 0.088 0.000 2.322 43 N HA 0.049 4.789 4.740 0.000 0.000 0.194 43 N C 0.249 175.787 175.510 0.047 0.000 1.126 43 N CA 0.833 53.921 53.050 0.064 0.000 0.845 43 N CB -0.027 38.497 38.487 0.061 0.000 0.976 43 N HN 0.576 nan 8.380 nan 0.000 0.475 44 D N -0.159 120.282 120.400 0.068 0.000 3.077 44 D HA -0.156 4.484 4.640 0.000 0.000 0.212 44 D C -0.488 175.852 176.300 0.067 0.000 1.125 44 D CA 0.782 54.825 54.000 0.072 0.000 0.970 44 D CB -1.231 39.580 40.800 0.019 0.000 1.110 44 D HN 0.435 nan 8.370 nan 0.000 0.419 45 K N 1.017 121.426 120.400 0.016 0.000 2.326 45 K HA 0.285 4.605 4.320 0.000 0.000 0.275 45 K C 0.781 177.229 176.600 -0.255 0.000 1.018 45 K CA -0.187 56.005 56.287 -0.159 0.000 0.962 45 K CB 1.519 33.868 32.500 -0.252 0.000 0.953 45 K HN 0.043 nan 8.250 nan 0.000 0.475 46 R N 2.804 123.039 120.500 -0.441 0.000 2.474 46 R HA 0.276 4.616 4.340 0.000 0.000 0.295 46 R C -1.371 174.540 176.300 -0.647 0.000 0.980 46 R CA -0.476 55.274 56.100 -0.583 0.000 0.934 46 R CB 0.705 30.629 30.300 -0.626 0.000 1.101 46 R HN 0.631 nan 8.270 nan 0.000 0.469 47 Y N 2.057 122.221 120.300 -0.227 0.000 2.477 47 Y HA 0.307 4.857 4.550 -0.000 0.000 0.347 47 Y C -0.735 175.217 175.900 0.087 0.000 0.981 47 Y CA -0.934 57.148 58.100 -0.030 0.000 1.033 47 Y CB 1.278 39.726 38.460 -0.020 0.000 1.245 47 Y HN 0.427 nan 8.280 nan 0.000 0.455 48 Y N 1.574 122.072 120.300 0.331 0.000 2.526 48 Y HA 0.052 4.602 4.550 0.000 0.000 0.330 48 Y C 0.533 176.575 175.900 0.237 0.000 1.156 48 Y CA 0.146 58.380 58.100 0.223 0.000 1.419 48 Y CB 0.397 38.987 38.460 0.217 0.000 1.250 48 Y HN 0.496 nan 8.280 nan 0.000 0.540 49 D N 3.411 123.998 120.400 0.312 0.000 2.380 49 D HA 0.078 4.718 4.640 0.000 0.000 0.230 49 D C -0.601 175.857 176.300 0.264 0.000 1.154 49 D CA -0.105 54.038 54.000 0.238 0.000 0.859 49 D CB 0.026 40.948 40.800 0.203 0.000 1.045 49 D HN 0.357 nan 8.370 nan 0.000 0.495 50 F N 3.408 123.365 119.950 0.011 0.000 2.668 50 F HA 0.189 4.716 4.527 0.000 0.000 0.297 50 F C 1.239 176.996 175.800 -0.072 0.000 1.124 50 F CA -0.244 57.742 58.000 -0.023 0.000 1.353 50 F CB 0.333 39.334 39.000 0.001 0.000 0.992 50 F HN 0.367 nan 8.300 nan 0.000 0.524 51 L N -0.902 120.308 121.223 -0.023 0.000 2.547 51 L HA 0.236 4.576 4.340 0.000 0.000 0.218 51 L C 1.342 178.071 176.870 -0.234 0.000 1.048 51 L CA 0.880 55.602 54.840 -0.197 0.000 0.859 51 L CB -0.132 41.754 42.059 -0.288 0.000 1.128 51 L HN -0.027 nan 8.230 nan 0.000 0.483 52 S N 0.561 116.171 115.700 -0.150 0.000 3.635 52 S HA -0.210 4.260 4.470 0.000 0.000 0.328 52 S C 0.821 175.326 174.600 -0.158 0.000 1.135 52 S CA 0.963 59.062 58.200 -0.168 0.000 0.942 52 S CB -2.422 60.671 63.200 -0.178 0.000 0.930 52 S HN 1.433 nan 8.310 nan 0.000 0.512 53 A N -0.841 121.894 122.820 -0.141 0.000 2.596 53 A HA -0.203 4.117 4.320 0.000 0.000 0.300 53 A C 0.601 178.218 177.584 0.055 0.000 1.495 53 A CA 1.516 53.519 52.037 -0.058 0.000 0.769 53 A CB -2.216 16.787 19.000 0.005 0.000 1.047 53 A HN 1.845 nan 8.150 nan 0.000 0.436 54 Y N -2.458 117.820 120.300 -0.036 0.000 3.589 54 Y HA -0.196 4.354 4.550 -0.000 0.000 0.218 54 Y C 1.303 177.178 175.900 -0.041 0.000 1.234 54 Y CA 1.513 59.594 58.100 -0.032 0.000 1.576 54 Y CB -2.229 36.217 38.460 -0.024 0.000 1.487 54 Y HN 1.478 nan 8.280 nan 0.000 0.616 55 S N -3.453 112.254 115.700 0.012 0.000 2.827 55 S HA -0.270 4.200 4.470 0.000 0.000 0.269 55 S C 1.478 176.065 174.600 -0.022 0.000 1.323 55 S CA 0.830 59.020 58.200 -0.016 0.000 1.176 55 S CB -1.417 61.788 63.200 0.007 0.000 1.436 55 S HN 0.627 nan 8.310 nan 0.000 0.673 56 S N 0.525 116.216 115.700 -0.016 0.000 2.382 56 S HA -0.051 4.419 4.470 0.000 0.000 0.228 56 S C 1.415 175.980 174.600 -0.058 0.000 1.027 56 S CA 1.476 59.664 58.200 -0.021 0.000 0.991 56 S CB 0.005 63.200 63.200 -0.008 0.000 0.823 56 S HN 1.046 nan 8.310 nan 0.000 0.469 57 V N 0.126 119.960 119.914 -0.133 0.000 2.852 57 V HA 0.430 4.550 4.120 0.000 0.000 0.359 57 V C 0.653 176.656 176.094 -0.151 0.000 1.244 57 V CA -0.532 61.656 62.300 -0.186 0.000 1.371 57 V CB -0.447 31.102 31.823 -0.456 0.000 1.491 57 V HN 0.087 nan 8.190 nan 0.000 0.603 58 N N 1.907 120.550 118.700 -0.095 0.000 2.184 58 N HA -0.217 4.523 4.740 0.000 0.000 0.190 58 N C 1.549 177.024 175.510 -0.058 0.000 1.011 58 N CA 1.917 54.919 53.050 -0.079 0.000 0.867 58 N CB -0.214 38.239 38.487 -0.056 0.000 0.993 58 N HN 0.709 nan 8.380 nan 0.000 0.433 59 Q N -0.392 119.390 119.800 -0.031 0.000 2.444 59 Q HA 0.319 4.659 4.340 0.000 0.000 0.206 59 Q C 0.508 176.559 176.000 0.086 0.000 0.948 59 Q CA 0.363 56.183 55.803 0.027 0.000 0.946 59 Q CB 0.210 28.956 28.738 0.012 0.000 1.027 59 Q HN 0.355 nan 8.270 nan 0.000 0.513 60 G N 0.129 108.928 108.800 -0.002 0.000 2.705 60 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 60 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 60 G C -1.089 173.821 174.900 0.017 0.000 1.285 60 G CA -0.955 44.146 45.100 0.002 0.000 0.800 60 G HN 0.256 nan 8.290 nan 0.000 0.611 61 H N -0.424 118.673 119.070 0.046 0.000 2.897 61 H HA 0.180 4.736 4.556 0.000 0.000 0.347 61 H C 1.611 176.996 175.328 0.095 0.000 1.068 61 H CA 1.332 57.415 56.048 0.058 0.000 1.426 61 H CB 0.451 30.240 29.762 0.045 0.000 1.410 61 H HN 1.269 nan 8.280 nan 0.000 0.597 62 C N 3.031 122.477 119.300 0.242 0.000 4.235 62 C HA -0.191 4.269 4.460 0.000 0.000 0.301 62 C C 1.075 176.221 174.990 0.259 0.000 1.409 62 C CA 0.138 59.305 59.018 0.249 0.000 2.024 62 C CB -2.957 24.877 27.740 0.156 0.000 1.286 62 C HN 0.762 nan 8.230 nan 0.000 0.746 63 H N 1.463 120.656 119.070 0.204 0.000 3.070 63 H HA 0.091 4.647 4.556 0.000 0.000 0.313 63 H C -1.073 174.292 175.328 0.062 0.000 0.997 63 H CA -0.451 55.656 56.048 0.099 0.000 1.438 63 H CB 1.024 30.814 29.762 0.047 0.000 1.455 63 H HN 0.250 nan 8.280 nan 0.000 0.575 64 P HA -0.099 nan 4.420 nan 0.000 0.220 64 P C 0.989 178.380 177.300 0.152 0.000 1.148 64 P CA 0.898 64.071 63.100 0.122 0.000 0.803 64 P CB 0.536 32.254 31.700 0.030 0.000 0.782 65 N N -0.577 118.305 118.700 0.302 0.000 2.188 65 N HA -0.058 4.682 4.740 0.000 0.000 0.184 65 N C 1.685 177.163 175.510 -0.054 0.000 1.018 65 N CA 0.944 54.047 53.050 0.087 0.000 0.858 65 N CB -0.790 37.710 38.487 0.021 0.000 0.989 65 N HN 0.178 nan 8.380 nan 0.000 0.426 66 I N 0.032 120.531 120.570 -0.118 0.000 2.252 66 I HA -0.200 3.970 4.170 0.000 0.000 0.245 66 I C 2.094 177.995 176.117 -0.360 0.000 1.102 66 I CA 0.584 61.698 61.300 -0.311 0.000 1.385 66 I CB -0.234 37.491 38.000 -0.459 0.000 1.064 66 I HN 0.093 nan 8.210 nan 0.000 0.414 67 L N 1.336 122.409 121.223 -0.250 0.000 2.046 67 L HA -0.205 4.135 4.340 0.000 0.000 0.208 67 L C 2.171 179.024 176.870 -0.029 0.000 1.077 67 L CA 1.947 56.748 54.840 -0.065 0.000 0.747 67 L CB -0.905 41.219 42.059 0.109 0.000 0.896 67 L HN 0.185 nan 8.230 nan 0.000 0.432 68 N N 0.392 119.078 118.700 -0.023 0.000 2.069 68 N HA -0.166 4.574 4.740 0.000 0.000 0.191 68 N C 1.858 177.346 175.510 -0.036 0.000 1.031 68 N CA 1.746 54.786 53.050 -0.016 0.000 0.852 68 N CB -0.586 37.898 38.487 -0.005 0.000 1.018 68 N HN 0.558 nan 8.380 nan 0.000 0.423 69 A N 1.281 124.060 122.820 -0.068 0.000 1.933 69 A HA -0.122 4.198 4.320 0.000 0.000 0.218 69 A C 2.261 179.802 177.584 -0.071 0.000 1.175 69 A CA 1.390 53.379 52.037 -0.080 0.000 0.628 69 A CB -0.522 18.409 19.000 -0.116 0.000 0.814 69 A HN 0.333 nan 8.150 nan 0.000 0.444 70 M N -0.503 119.054 119.600 -0.071 0.000 2.099 70 M HA -0.082 4.398 4.480 0.000 0.000 0.262 70 M C 1.930 178.231 176.300 0.002 0.000 1.067 70 M CA 1.806 57.088 55.300 -0.029 0.000 1.124 70 M CB -0.288 32.320 32.600 0.013 0.000 1.353 70 M HN 0.419 nan 8.290 nan 0.000 0.410 71 I N 0.675 121.250 120.570 0.008 0.000 2.179 71 I HA -0.328 3.842 4.170 0.000 0.000 0.242 71 I C 1.999 178.119 176.117 0.005 0.000 1.088 71 I CA 1.030 62.340 61.300 0.017 0.000 1.357 71 I CB -0.883 37.129 38.000 0.020 0.000 1.051 71 I HN 0.377 nan 8.210 nan 0.000 0.409 72 N N 0.652 119.348 118.700 -0.008 0.000 2.061 72 N HA -0.265 4.475 4.740 0.000 0.000 0.193 72 N C 1.852 177.354 175.510 -0.014 0.000 1.030 72 N CA 1.503 54.545 53.050 -0.012 0.000 0.856 72 N CB -0.438 38.035 38.487 -0.022 0.000 1.023 72 N HN 0.327 nan 8.380 nan 0.000 0.424 73 Q N 0.784 120.571 119.800 -0.022 0.000 2.046 73 Q HA 0.119 4.459 4.340 0.000 0.000 0.200 73 Q C 1.815 177.811 176.000 -0.008 0.000 0.975 73 Q CA 1.851 57.640 55.803 -0.024 0.000 0.836 73 Q CB -0.681 28.029 28.738 -0.046 0.000 0.896 73 Q HN 0.333 nan 8.270 nan 0.000 0.428 74 A N 0.416 123.238 122.820 0.004 0.000 2.070 74 A HA -0.180 4.140 4.320 0.000 0.000 0.220 74 A C 1.937 179.535 177.584 0.024 0.000 1.159 74 A CA 1.515 53.567 52.037 0.024 0.000 0.656 74 A CB -0.454 18.573 19.000 0.045 0.000 0.800 74 A HN 0.380 nan 8.150 nan 0.000 0.453 75 K N -0.556 119.854 120.400 0.016 0.000 2.211 75 K HA -0.078 4.242 4.320 0.000 0.000 0.203 75 K C 1.283 177.890 176.600 0.011 0.000 1.050 75 K CA 1.205 57.501 56.287 0.014 0.000 0.945 75 K CB -0.064 32.441 32.500 0.009 0.000 0.732 75 K HN 0.494 nan 8.250 nan 0.000 0.451 76 N N -0.460 118.245 118.700 0.008 0.000 2.511 76 N HA 0.100 4.840 4.740 0.000 0.000 0.190 76 N C 0.068 175.583 175.510 0.009 0.000 1.037 76 N CA 0.439 53.492 53.050 0.005 0.000 0.895 76 N CB 0.877 39.364 38.487 -0.001 0.000 1.149 76 N HN 0.005 nan 8.380 nan 0.000 0.437 77 L N 0.822 122.051 121.223 0.009 0.000 2.588 77 L HA 0.172 4.512 4.340 0.000 0.000 0.263 77 L C 0.364 177.243 176.870 0.014 0.000 0.935 77 L CA 0.013 54.862 54.840 0.014 0.000 0.891 77 L CB 2.110 44.176 42.059 0.012 0.000 1.318 77 L HN 0.130 nan 8.230 nan 0.000 0.409 78 T N 1.434 116.005 114.554 0.029 0.000 3.026 78 T HA 0.359 4.709 4.350 0.000 0.000 0.245 78 T C 0.307 175.026 174.700 0.032 0.000 1.004 78 T CA 0.025 62.151 62.100 0.043 0.000 1.069 78 T CB 0.850 69.773 68.868 0.091 0.000 1.005 78 T HN 0.346 nan 8.240 nan 0.000 0.472 79 I N 0.608 121.185 120.570 0.011 0.000 2.743 79 I HA 0.452 4.622 4.170 0.000 0.000 0.292 79 I C -0.349 175.753 176.117 -0.024 0.000 1.343 79 I CA -0.954 60.312 61.300 -0.057 0.000 1.038 79 I CB 1.907 39.800 38.000 -0.179 0.000 1.311 79 I HN 0.407 nan 8.210 nan 0.000 0.426 80 C N 3.035 122.325 119.300 -0.017 0.000 3.931 80 C HA 0.713 5.173 4.460 0.000 0.000 0.378 80 C C 0.598 175.557 174.990 -0.052 0.000 1.554 80 C CA 0.049 59.123 59.018 0.094 0.000 1.926 80 C CB -1.098 26.809 27.740 0.278 0.000 2.837 80 C HN 1.413 nan 8.230 nan 0.000 0.701 81 S N 0.687 116.281 115.700 -0.176 0.000 3.656 81 S HA -0.120 4.350 4.470 0.000 0.000 0.764 81 S C -0.061 174.345 174.600 -0.323 0.000 1.134 81 S CA 0.028 58.055 58.200 -0.288 0.000 1.138 81 S CB -0.666 62.337 63.200 -0.328 0.000 0.596 81 S HN 0.601 nan 8.310 nan 0.000 0.459 82 R N 1.202 121.505 120.500 -0.329 0.000 2.319 82 R HA 0.331 4.671 4.340 0.000 0.000 0.204 82 R C 2.275 178.334 176.300 -0.402 0.000 0.954 82 R CA 0.885 56.787 56.100 -0.329 0.000 1.066 82 R CB -1.500 28.633 30.300 -0.279 0.000 0.991 82 R HN 0.873 nan 8.270 nan 0.000 0.486 83 A N 0.540 123.043 122.820 -0.529 0.000 2.015 83 A HA 0.005 4.325 4.320 0.000 0.000 0.219 83 A C 0.291 177.545 177.584 -0.551 0.000 1.163 83 A CA 0.951 52.619 52.037 -0.615 0.000 0.646 83 A CB -0.066 18.421 19.000 -0.854 0.000 0.806 83 A HN 0.089 nan 8.150 nan 0.000 0.448 84 F N -2.754 117.101 119.950 -0.159 0.000 2.575 84 F HA 0.684 5.211 4.527 0.000 0.000 0.330 84 F C -0.212 175.468 175.800 -0.200 0.000 1.056 84 F CA -2.280 55.649 58.000 -0.119 0.000 0.964 84 F CB 0.385 39.372 39.000 -0.021 0.000 1.258 84 F HN -0.051 nan 8.300 nan 0.000 0.484 85 F N 0.505 120.568 119.950 0.187 0.000 2.371 85 F HA 0.534 5.061 4.527 0.000 0.000 0.329 85 F C 0.598 176.446 175.800 0.079 0.000 1.107 85 F CA -0.280 57.773 58.000 0.088 0.000 1.137 85 F CB 1.430 40.463 39.000 0.056 0.000 1.214 85 F HN 0.451 nan 8.300 nan 0.000 0.536 86 S N 0.261 116.103 115.700 0.236 0.000 2.568 86 S HA 0.491 4.961 4.470 0.000 0.000 0.293 86 S C 0.166 174.830 174.600 0.107 0.000 1.089 86 S CA -0.832 57.450 58.200 0.136 0.000 0.945 86 S CB 1.557 64.802 63.200 0.075 0.000 1.077 86 S HN 0.340 nan 8.310 nan 0.000 0.485 87 V N 2.156 122.107 119.914 0.062 0.000 2.261 87 V HA -0.040 4.080 4.120 0.000 0.000 0.246 87 V C -0.748 175.361 176.094 0.025 0.000 1.047 87 V CA 1.876 64.198 62.300 0.036 0.000 1.015 87 V CB -1.782 30.051 31.823 0.015 0.000 0.642 87 V HN 0.755 nan 8.190 nan 0.000 0.446 88 P HA -0.151 nan 4.420 nan 0.000 0.218 88 P C 1.833 179.131 177.300 -0.004 0.000 1.148 88 P CA 1.065 64.158 63.100 -0.011 0.000 0.822 88 P CB -0.058 31.623 31.700 -0.031 0.000 0.784 89 L N -0.079 121.153 121.223 0.016 0.000 1.994 89 L HA -0.049 4.291 4.340 0.000 0.000 0.208 89 L C 2.303 179.196 176.870 0.038 0.000 1.071 89 L CA 2.472 57.325 54.840 0.021 0.000 0.745 89 L CB -1.654 40.425 42.059 0.034 0.000 0.892 89 L HN -0.028 nan 8.230 nan 0.000 0.431 90 G N -0.280 108.554 108.800 0.056 0.000 2.440 90 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 90 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 90 G C 1.637 176.565 174.900 0.046 0.000 1.154 90 G CA 1.227 46.360 45.100 0.055 0.000 0.767 90 G HN 0.503 nan 8.290 nan 0.000 0.552 91 I N 0.161 120.752 120.570 0.035 0.000 2.163 91 I HA -0.255 3.915 4.170 0.000 0.000 0.243 91 I C 2.922 179.075 176.117 0.060 0.000 1.085 91 I CA 1.058 62.381 61.300 0.039 0.000 1.347 91 I CB -0.553 37.454 38.000 0.010 0.000 1.044 91 I HN 0.323 nan 8.210 nan 0.000 0.408 92 C N 1.317 120.632 119.300 0.025 0.000 2.413 92 C HA -0.185 4.275 4.460 0.000 0.000 0.276 92 C C 2.725 177.769 174.990 0.091 0.000 1.236 92 C CA 1.508 60.542 59.018 0.027 0.000 1.735 92 C CB -1.017 26.713 27.740 -0.017 0.000 2.031 92 C HN 0.478 nan 8.230 nan 0.000 0.474 93 E N -0.195 120.046 120.200 0.068 0.000 2.077 93 E HA -0.218 4.132 4.350 0.000 0.000 0.193 93 E C 2.510 179.159 176.600 0.081 0.000 0.989 93 E CA 1.158 57.599 56.400 0.068 0.000 0.800 93 E CB -0.322 29.411 29.700 0.055 0.000 0.746 93 E HN 0.603 nan 8.360 nan 0.000 0.452 94 R N 0.135 120.685 120.500 0.085 0.000 2.062 94 R HA -0.193 4.147 4.340 0.000 0.000 0.231 94 R C 2.268 178.621 176.300 0.087 0.000 1.136 94 R CA 1.434 57.578 56.100 0.073 0.000 0.948 94 R CB -0.463 29.875 30.300 0.064 0.000 0.845 94 R HN 0.242 nan 8.270 nan 0.000 0.430 95 Y N 1.333 121.634 120.300 0.002 0.000 2.081 95 Y HA -0.279 4.271 4.550 0.000 0.000 0.280 95 Y C 2.184 178.087 175.900 0.005 0.000 1.163 95 Y CA 2.131 60.230 58.100 -0.001 0.000 1.135 95 Y CB -0.385 38.069 38.460 -0.010 0.000 0.970 95 Y HN 0.078 nan 8.280 nan 0.000 0.498 96 L N -0.519 120.843 121.223 0.232 0.000 2.046 96 L HA -0.236 4.104 4.340 0.000 0.000 0.208 96 L C 2.633 179.537 176.870 0.055 0.000 1.077 96 L CA 2.029 56.955 54.840 0.144 0.000 0.747 96 L CB -0.799 41.339 42.059 0.131 0.000 0.896 96 L HN 0.484 nan 8.230 nan 0.000 0.432 97 T N -3.827 110.761 114.554 0.056 0.000 2.777 97 T HA -0.121 4.229 4.350 0.000 0.000 0.266 97 T C 1.679 176.392 174.700 0.022 0.000 1.040 97 T CA 1.281 63.420 62.100 0.066 0.000 1.141 97 T CB -0.401 68.506 68.868 0.066 0.000 0.868 97 T HN 0.181 nan 8.240 nan 0.000 0.444 98 N N 1.316 119.996 118.700 -0.034 0.000 2.120 98 N HA 0.070 4.810 4.740 0.000 0.000 0.188 98 N C 1.862 177.303 175.510 -0.114 0.000 1.024 98 N CA 0.771 53.772 53.050 -0.081 0.000 0.852 98 N CB -0.676 37.742 38.487 -0.116 0.000 1.003 98 N HN 0.293 nan 8.380 nan 0.000 0.424 99 L N 0.132 121.252 121.223 -0.171 0.000 2.017 99 L HA -0.077 4.263 4.340 0.000 0.000 0.208 99 L C 1.315 178.163 176.870 -0.037 0.000 1.073 99 L CA 1.352 56.096 54.840 -0.160 0.000 0.745 99 L CB -0.114 41.819 42.059 -0.210 0.000 0.894 99 L HN 0.198 nan 8.230 nan 0.000 0.432 100 L N -1.156 120.083 121.223 0.027 0.000 2.640 100 L HA 0.232 4.572 4.340 0.000 0.000 0.230 100 L C 1.098 178.015 176.870 0.078 0.000 1.123 100 L CA 0.454 55.368 54.840 0.123 0.000 0.900 100 L CB 0.051 42.231 42.059 0.201 0.000 1.146 100 L HN 0.430 nan 8.230 nan 0.000 0.484 101 G N -0.018 108.770 108.800 -0.020 0.000 2.272 101 G HA2 -0.305 3.655 3.960 0.000 0.000 0.280 101 G HA3 -0.305 3.655 3.960 0.000 0.000 0.280 101 G C -0.442 174.245 174.900 -0.354 0.000 1.067 101 G CA -0.106 44.892 45.100 -0.169 0.000 0.902 101 G HN 0.278 nan 8.290 nan 0.000 0.500 102 Y N -1.124 119.169 120.300 -0.012 0.000 2.570 102 Y HA 0.482 5.032 4.550 0.000 0.000 0.345 102 Y C 1.211 177.108 175.900 -0.005 0.000 1.014 102 Y CA -0.860 57.235 58.100 -0.009 0.000 1.063 102 Y CB 1.268 39.719 38.460 -0.015 0.000 1.272 102 Y HN 0.034 nan 8.280 nan 0.000 0.477 103 D N 0.760 121.259 120.400 0.164 0.000 2.084 103 D HA -0.055 4.585 4.640 0.000 0.000 0.196 103 D C -0.084 176.268 176.300 0.087 0.000 0.985 103 D CA 1.683 55.740 54.000 0.095 0.000 0.826 103 D CB 0.271 41.121 40.800 0.083 0.000 0.978 103 D HN 0.431 nan 8.370 nan 0.000 0.456 104 K N -0.520 119.936 120.400 0.093 0.000 2.443 104 K HA 0.586 4.906 4.320 0.000 0.000 0.251 104 K C -1.320 175.302 176.600 0.036 0.000 0.972 104 K CA -0.741 55.581 56.287 0.059 0.000 0.833 104 K CB 3.648 36.178 32.500 0.049 0.000 1.317 104 K HN -0.208 nan 8.250 nan 0.000 0.441 105 V N 2.261 122.189 119.914 0.023 0.000 2.876 105 V HA 0.523 4.643 4.120 0.000 0.000 0.312 105 V C -1.919 174.173 176.094 -0.004 0.000 1.085 105 V CA -0.947 61.351 62.300 -0.003 0.000 0.945 105 V CB 1.973 33.800 31.823 0.007 0.000 1.017 105 V HN 0.541 nan 8.190 nan 0.000 0.428 106 L N 7.003 128.212 121.223 -0.023 0.000 2.316 106 L HA 0.638 4.978 4.340 0.000 0.000 0.280 106 L C -0.422 176.433 176.870 -0.025 0.000 1.006 106 L CA -0.411 54.417 54.840 -0.020 0.000 0.836 106 L CB 1.489 43.533 42.059 -0.026 0.000 1.221 106 L HN 0.622 nan 8.230 nan 0.000 0.418 107 M N 5.664 125.255 119.600 -0.015 0.000 2.216 107 M HA 0.443 4.923 4.480 0.000 0.000 0.356 107 M C -0.212 176.084 176.300 -0.007 0.000 1.205 107 M CA 0.116 55.410 55.300 -0.010 0.000 1.122 107 M CB 1.402 33.999 32.600 -0.005 0.000 1.571 107 M HN 0.535 nan 8.290 nan 0.000 0.464 108 M N 1.645 121.246 119.600 0.001 0.000 3.053 108 M HA 0.386 4.866 4.480 0.000 0.000 0.281 108 M C 0.530 176.856 176.300 0.043 0.000 1.304 108 M CA -0.509 54.799 55.300 0.013 0.000 0.767 108 M CB 1.076 33.669 32.600 -0.012 0.000 1.730 108 M HN 0.496 nan 8.290 nan 0.000 0.437 109 N N -0.011 118.717 118.700 0.047 0.000 2.511 109 N HA 0.062 4.802 4.740 0.000 0.000 0.190 109 N C 0.507 176.030 175.510 0.021 0.000 1.037 109 N CA 0.826 53.914 53.050 0.063 0.000 0.895 109 N CB 0.292 38.813 38.487 0.058 0.000 1.149 109 N HN 0.799 nan 8.380 nan 0.000 0.437 110 T N -2.802 111.749 114.554 -0.006 0.000 2.950 110 T HA 0.559 4.909 4.350 0.000 0.000 0.288 110 T C 1.293 175.970 174.700 -0.039 0.000 1.035 110 T CA -0.510 61.575 62.100 -0.024 0.000 1.028 110 T CB 1.999 70.849 68.868 -0.030 0.000 1.109 110 T HN 0.078 nan 8.240 nan 0.000 0.514 111 G N 0.095 108.867 108.800 -0.046 0.000 2.422 111 G HA2 0.041 4.001 3.960 0.000 0.000 0.218 111 G HA3 0.041 4.001 3.960 0.000 0.000 0.218 111 G C 1.654 176.504 174.900 -0.084 0.000 1.146 111 G CA 0.751 45.813 45.100 -0.063 0.000 0.769 111 G HN 1.090 nan 8.290 nan 0.000 0.547 112 A N 0.886 123.664 122.820 -0.071 0.000 1.898 112 A HA 0.006 4.326 4.320 0.000 0.000 0.216 112 A C 2.125 179.646 177.584 -0.105 0.000 1.181 112 A CA 1.869 53.859 52.037 -0.079 0.000 0.620 112 A CB -0.400 18.575 19.000 -0.042 0.000 0.819 112 A HN 0.440 nan 8.150 nan 0.000 0.442 113 E N -0.207 119.947 120.200 -0.076 0.000 2.049 113 E HA -0.197 4.154 4.350 0.000 0.000 0.198 113 E C 2.342 178.873 176.600 -0.115 0.000 1.007 113 E CA 1.177 57.532 56.400 -0.074 0.000 0.809 113 E CB -0.333 29.343 29.700 -0.039 0.000 0.749 113 E HN 0.618 nan 8.360 nan 0.000 0.450 114 A N 1.672 124.423 122.820 -0.116 0.000 1.908 114 A HA -0.244 4.076 4.320 0.000 0.000 0.218 114 A C 1.871 179.314 177.584 -0.235 0.000 1.181 114 A CA 1.636 53.588 52.037 -0.141 0.000 0.627 114 A CB -0.542 18.390 19.000 -0.114 0.000 0.818 114 A HN 0.150 nan 8.150 nan 0.000 0.445 115 N N 0.145 118.666 118.700 -0.299 0.000 2.025 115 N HA -0.149 4.591 4.740 0.000 0.000 0.194 115 N C 1.640 176.558 175.510 -0.986 0.000 1.044 115 N CA 1.597 54.296 53.050 -0.585 0.000 0.851 115 N CB -0.475 37.736 38.487 -0.461 0.000 1.036 115 N HN 0.465 nan 8.380 nan 0.000 0.422 116 E N 0.393 120.241 120.200 -0.586 0.000 2.085 116 E HA -0.101 4.249 4.350 0.000 0.000 0.194 116 E C 1.955 178.439 176.600 -0.194 0.000 0.994 116 E CA 1.063 57.257 56.400 -0.343 0.000 0.801 116 E CB -0.758 28.882 29.700 -0.099 0.000 0.743 116 E HN 0.379 nan 8.360 nan 0.000 0.453 117 T N 1.325 115.779 114.554 -0.168 0.000 2.720 117 T HA -0.139 4.211 4.350 0.000 0.000 0.268 117 T C 1.923 176.574 174.700 -0.081 0.000 1.037 117 T CA 1.650 63.696 62.100 -0.090 0.000 1.144 117 T CB -0.233 68.585 68.868 -0.082 0.000 0.864 117 T HN 0.304 nan 8.240 nan 0.000 0.444 118 A N 0.180 122.905 122.820 -0.158 0.000 1.969 118 A HA -0.048 4.272 4.320 0.000 0.000 0.218 118 A C 2.010 179.629 177.584 0.058 0.000 1.169 118 A CA 1.160 53.143 52.037 -0.089 0.000 0.635 118 A CB -0.951 17.966 19.000 -0.138 0.000 0.810 118 A HN 0.700 nan 8.150 nan 0.000 0.445 119 Y N -0.113 120.184 120.300 -0.005 0.000 2.114 119 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 119 Y C 2.608 178.520 175.900 0.020 0.000 1.143 119 Y CA 1.347 59.452 58.100 0.008 0.000 1.135 119 Y CB -0.212 38.256 38.460 0.013 0.000 0.980 119 Y HN 0.215 nan 8.280 nan 0.000 0.499 120 K N 0.069 120.581 120.400 0.187 0.000 2.057 120 K HA -0.213 4.107 4.320 0.000 0.000 0.207 120 K C 1.975 178.642 176.600 0.112 0.000 1.049 120 K CA 1.440 57.806 56.287 0.130 0.000 0.931 120 K CB -0.380 32.178 32.500 0.097 0.000 0.714 120 K HN 0.172 nan 8.250 nan 0.000 0.440 121 L N 0.955 122.233 121.223 0.091 0.000 2.046 121 L HA -0.191 4.149 4.340 0.000 0.000 0.208 121 L C 2.068 179.014 176.870 0.126 0.000 1.077 121 L CA 1.743 56.637 54.840 0.091 0.000 0.747 121 L CB -0.521 41.563 42.059 0.042 0.000 0.896 121 L HN 0.167 nan 8.230 nan 0.000 0.432 122 C N -0.422 118.942 119.300 0.107 0.000 2.446 122 C HA -0.091 4.369 4.460 0.000 0.000 0.277 122 C C 2.811 177.876 174.990 0.125 0.000 1.275 122 C CA 0.883 59.972 59.018 0.119 0.000 1.727 122 C CB -1.047 26.746 27.740 0.089 0.000 2.010 122 C HN 0.532 nan 8.230 nan 0.000 0.486 123 R N 0.811 121.339 120.500 0.047 0.000 2.073 123 R HA -0.119 4.221 4.340 0.000 0.000 0.234 123 R C 2.253 178.456 176.300 -0.161 0.000 1.134 123 R CA 1.418 57.444 56.100 -0.124 0.000 0.952 123 R CB -0.202 30.080 30.300 -0.030 0.000 0.850 123 R HN 0.303 nan 8.270 nan 0.000 0.433 124 K N -0.351 120.095 120.400 0.077 0.000 2.032 124 K HA -0.199 4.121 4.320 0.000 0.000 0.209 124 K C 1.465 178.148 176.600 0.138 0.000 1.048 124 K CA 1.493 57.874 56.287 0.156 0.000 0.927 124 K CB -0.536 32.059 32.500 0.159 0.000 0.712 124 K HN 0.271 nan 8.250 nan 0.000 0.441 125 W N 0.691 121.986 121.300 -0.010 0.000 2.335 125 W HA -0.177 4.483 4.660 -0.000 0.000 0.311 125 W C 1.986 178.486 176.519 -0.032 0.000 1.213 125 W CA 2.497 59.840 57.345 -0.003 0.000 1.274 125 W CB -0.827 28.634 29.460 0.001 0.000 1.148 125 W HN 0.160 nan 8.180 nan 0.000 0.498 126 G N -1.058 107.791 108.800 0.081 0.000 2.450 126 G HA2 -0.328 3.632 3.960 0.000 0.000 0.220 126 G HA3 -0.328 3.632 3.960 0.000 0.000 0.220 126 G C 1.062 175.806 174.900 -0.261 0.000 1.130 126 G CA 1.383 46.391 45.100 -0.154 0.000 0.760 126 G HN 0.352 nan 8.290 nan 0.000 0.557 127 Y N 0.211 120.470 120.300 -0.067 0.000 2.177 127 Y HA 0.179 4.729 4.550 -0.000 0.000 0.291 127 Y C 2.775 178.590 175.900 -0.141 0.000 1.117 127 Y CA 0.764 58.817 58.100 -0.078 0.000 1.114 127 Y CB -0.812 37.634 38.460 -0.023 0.000 1.017 127 Y HN 0.115 nan 8.280 nan 0.000 0.505 128 E N -0.141 120.068 120.200 0.015 0.000 2.085 128 E HA -0.123 4.227 4.350 0.000 0.000 0.194 128 E C 2.104 178.581 176.600 -0.204 0.000 0.994 128 E CA 1.639 58.000 56.400 -0.066 0.000 0.801 128 E CB -0.206 29.476 29.700 -0.029 0.000 0.743 128 E HN 0.231 nan 8.360 nan 0.000 0.453 129 V N -0.716 118.917 119.914 -0.469 0.000 2.721 129 V HA 0.034 4.154 4.120 0.000 0.000 0.236 129 V C 2.017 177.756 176.094 -0.592 0.000 1.116 129 V CA 0.891 62.826 62.300 -0.607 0.000 1.148 129 V CB -0.268 30.976 31.823 -0.966 0.000 0.886 129 V HN 0.052 nan 8.190 nan 0.000 0.490 130 K N 0.461 120.347 120.400 -0.857 0.000 2.283 130 K HA -0.095 4.225 4.320 0.000 0.000 0.202 130 K C 0.019 176.492 176.600 -0.213 0.000 1.048 130 K CA 0.632 56.623 56.287 -0.492 0.000 0.948 130 K CB 0.144 32.377 32.500 -0.444 0.000 0.742 130 K HN 0.165 nan 8.250 nan 0.000 0.458 131 K N 0.528 120.825 120.400 -0.172 0.000 3.372 131 K HA -0.195 4.125 4.320 0.000 0.000 0.272 131 K C -0.784 175.827 176.600 0.019 0.000 1.037 131 K CA 0.683 56.943 56.287 -0.047 0.000 0.777 131 K CB -2.297 30.173 32.500 -0.051 0.000 1.347 131 K HN 0.290 nan 8.250 nan 0.000 0.460 132 I N 2.511 123.131 120.570 0.085 0.000 2.474 132 I HA 0.108 4.278 4.170 0.000 0.000 0.287 132 I C -1.249 175.001 176.117 0.222 0.000 1.048 132 I CA -1.987 59.401 61.300 0.147 0.000 1.383 132 I CB 0.596 38.671 38.000 0.125 0.000 1.412 132 I HN 0.044 nan 8.210 nan 0.000 0.531 133 P HA -0.020 nan 4.420 nan 0.000 0.267 133 P C -0.529 176.802 177.300 0.050 0.000 1.200 133 P CA -0.134 63.004 63.100 0.064 0.000 0.772 133 P CB 0.429 32.155 31.700 0.043 0.000 0.855 134 E N 2.276 122.407 120.200 -0.114 0.000 2.442 134 E HA -0.081 4.269 4.350 0.000 0.000 0.262 134 E C 0.613 177.145 176.600 -0.113 0.000 1.004 134 E CA 0.555 56.774 56.400 -0.301 0.000 0.928 134 E CB -0.240 29.291 29.700 -0.281 0.000 0.937 134 E HN 0.394 nan 8.360 nan 0.000 0.446 135 N N 1.128 119.769 118.700 -0.098 0.000 2.828 135 N HA -0.198 4.542 4.740 0.000 0.000 0.248 135 N C 0.384 175.987 175.510 0.155 0.000 1.044 135 N CA 1.172 54.265 53.050 0.072 0.000 0.851 135 N CB -0.583 37.913 38.487 0.014 0.000 1.136 135 N HN 0.381 nan 8.380 nan 0.000 0.572 136 M N -1.356 118.393 119.600 0.248 0.000 2.379 136 M HA 0.336 4.816 4.480 0.000 0.000 0.265 136 M C 0.702 177.092 176.300 0.151 0.000 1.095 136 M CA 0.110 55.514 55.300 0.173 0.000 1.075 136 M CB -0.171 32.511 32.600 0.137 0.000 1.443 136 M HN 0.203 nan 8.290 nan 0.000 0.519 137 A N 2.459 125.385 122.820 0.177 0.000 2.548 137 A HA 0.128 4.448 4.320 0.000 0.000 0.247 137 A C 0.327 177.907 177.584 -0.007 0.000 1.067 137 A CA 0.540 52.551 52.037 -0.044 0.000 0.757 137 A CB -0.055 18.680 19.000 -0.441 0.000 0.996 137 A HN 0.323 nan 8.150 nan 0.000 0.504 138 K N 2.980 123.380 120.400 -0.001 0.000 2.270 138 K HA 0.623 4.944 4.320 0.000 0.000 0.255 138 K C -1.350 175.255 176.600 0.008 0.000 0.936 138 K CA -0.484 55.806 56.287 0.004 0.000 0.809 138 K CB 0.997 33.505 32.500 0.012 0.000 1.131 138 K HN 0.698 nan 8.250 nan 0.000 0.427 139 I N 4.290 124.853 120.570 -0.011 0.000 2.339 139 I HA 0.194 4.364 4.170 0.000 0.000 0.290 139 I C -0.303 175.840 176.117 0.042 0.000 0.994 139 I CA -1.106 60.200 61.300 0.009 0.000 1.191 139 I CB 1.887 39.849 38.000 -0.063 0.000 1.343 139 I HN 0.246 nan 8.210 nan 0.000 0.458 140 V N 7.371 127.369 119.914 0.139 0.000 2.546 140 V HA 0.436 4.556 4.120 0.000 0.000 0.284 140 V C 0.078 176.389 176.094 0.362 0.000 1.050 140 V CA -0.389 62.042 62.300 0.219 0.000 0.981 140 V CB 1.844 33.780 31.823 0.188 0.000 0.990 140 V HN 0.492 nan 8.190 nan 0.000 0.474 141 V N 4.026 124.112 119.914 0.286 0.000 3.181 141 V HA 0.583 4.704 4.120 0.000 0.000 0.308 141 V C -0.309 175.966 176.094 0.302 0.000 1.214 141 V CA -0.329 62.120 62.300 0.248 0.000 1.053 141 V CB 2.609 34.495 31.823 0.105 0.000 1.069 141 V HN 1.080 nan 8.190 nan 0.000 0.441 179 D N 2.789 122.309 120.400 -1.467 0.000 2.751 179 D HA -0.226 4.414 4.640 0.000 0.000 0.233 179 D C -1.038 174.802 176.300 -0.767 0.000 1.149 179 D CA 2.024 54.967 54.000 -1.762 0.000 0.682 179 D CB -0.736 39.439 40.800 -1.043 0.000 1.068 179 D HN 0.601 nan 8.370 nan 0.000 0.429 180 D N 0.047 120.226 120.400 -0.368 0.000 2.358 180 D HA 0.152 4.792 4.640 0.000 0.000 0.253 180 D C 1.345 177.661 176.300 0.027 0.000 1.288 180 D CA -0.679 53.259 54.000 -0.103 0.000 0.950 180 D CB 0.344 41.094 40.800 -0.083 0.000 1.197 180 D HN -0.109 nan 8.370 nan 0.000 0.550 181 L N 2.318 123.577 121.223 0.060 0.000 2.141 181 L HA -0.011 4.329 4.340 0.000 0.000 0.209 181 L C 1.755 178.596 176.870 -0.049 0.000 1.094 181 L CA 1.225 56.074 54.840 0.016 0.000 0.763 181 L CB -0.890 41.181 42.059 0.018 0.000 0.908 181 L HN 0.453 nan 8.230 nan 0.000 0.437 182 E N 0.604 120.779 120.200 -0.042 0.000 2.012 182 E HA -0.160 4.190 4.350 0.000 0.000 0.197 182 E C 2.304 178.858 176.600 -0.076 0.000 1.007 182 E CA 1.771 58.141 56.400 -0.052 0.000 0.816 182 E CB -0.385 29.292 29.700 -0.040 0.000 0.762 182 E HN 0.393 nan 8.360 nan 0.000 0.451 183 A N 0.567 123.344 122.820 -0.072 0.000 2.067 183 A HA -0.076 4.244 4.320 0.000 0.000 0.219 183 A C 2.120 179.626 177.584 -0.130 0.000 1.158 183 A CA 0.693 52.680 52.037 -0.082 0.000 0.661 183 A CB -0.493 18.473 19.000 -0.056 0.000 0.801 183 A HN 0.252 nan 8.150 nan 0.000 0.452 184 L N -0.744 120.381 121.223 -0.162 0.000 2.027 184 L HA -0.154 4.186 4.340 0.000 0.000 0.206 184 L C 2.503 179.184 176.870 -0.315 0.000 1.074 184 L CA 2.187 56.852 54.840 -0.292 0.000 0.745 184 L CB -0.376 41.476 42.059 -0.345 0.000 0.898 184 L HN 0.588 nan 8.230 nan 0.000 0.433 185 E N -0.490 119.557 120.200 -0.255 0.000 2.204 185 E HA -0.281 4.069 4.350 0.000 0.000 0.194 185 E C 1.852 178.255 176.600 -0.328 0.000 0.989 185 E CA 0.839 57.056 56.400 -0.305 0.000 0.824 185 E CB 0.265 29.870 29.700 -0.159 0.000 0.756 185 E HN 0.341 nan 8.360 nan 0.000 0.477 186 E N 0.819 120.892 120.200 -0.213 0.000 2.107 186 E HA -0.169 4.181 4.350 0.000 0.000 0.191 186 E C 1.669 178.160 176.600 -0.182 0.000 0.982 186 E CA 1.212 57.512 56.400 -0.166 0.000 0.809 186 E CB 0.120 29.757 29.700 -0.105 0.000 0.756 186 E HN 0.227 nan 8.360 nan 0.000 0.459 187 E N -0.045 120.038 120.200 -0.195 0.000 2.158 187 E HA -0.035 4.315 4.350 0.000 0.000 0.191 187 E C 2.015 178.486 176.600 -0.216 0.000 0.982 187 E CA 0.412 56.710 56.400 -0.169 0.000 0.823 187 E CB -0.043 29.572 29.700 -0.143 0.000 0.766 187 E HN 0.356 nan 8.360 nan 0.000 0.468 188 L N 0.705 121.726 121.223 -0.337 0.000 2.552 188 L HA -0.015 4.325 4.340 0.000 0.000 0.227 188 L C 2.166 178.685 176.870 -0.586 0.000 1.146 188 L CA 0.420 55.016 54.840 -0.406 0.000 0.858 188 L CB -0.106 41.681 42.059 -0.453 0.000 0.969 188 L HN 0.021 nan 8.230 nan 0.000 0.451 189 K N -0.131 119.936 120.400 -0.555 0.000 2.148 189 K HA -0.124 4.196 4.320 0.000 0.000 0.204 189 K C 0.704 177.257 176.600 -0.077 0.000 1.050 189 K CA 0.419 56.493 56.287 -0.355 0.000 0.942 189 K CB -0.023 32.365 32.500 -0.187 0.000 0.724 189 K HN 0.115 nan 8.250 nan 0.000 0.446 190 D N 1.030 121.380 120.400 -0.083 0.000 2.472 190 D HA -0.045 4.595 4.640 0.000 0.000 0.248 190 D C -1.582 174.731 176.300 0.021 0.000 1.174 190 D CA -1.513 52.476 54.000 -0.019 0.000 0.883 190 D CB 1.171 41.955 40.800 -0.027 0.000 1.149 190 D HN 0.017 nan 8.370 nan 0.000 0.488 191 P HA -0.107 nan 4.420 nan 0.000 0.223 191 P C 0.652 177.988 177.300 0.059 0.000 1.151 191 P CA 0.532 63.673 63.100 0.068 0.000 0.787 191 P CB 0.379 32.114 31.700 0.059 0.000 0.788 192 N N -0.097 118.631 118.700 0.047 0.000 2.453 192 N HA -0.038 4.702 4.740 0.000 0.000 0.183 192 N C 0.376 175.912 175.510 0.043 0.000 1.041 192 N CA 0.348 53.428 53.050 0.049 0.000 0.900 192 N CB -0.734 37.780 38.487 0.046 0.000 0.961 192 N HN 0.067 nan 8.380 nan 0.000 0.443 193 V N 2.258 122.199 119.914 0.045 0.000 2.446 193 V HA -0.051 4.069 4.120 0.000 0.000 0.276 193 V C 1.641 177.797 176.094 0.103 0.000 1.030 193 V CA -0.268 62.064 62.300 0.053 0.000 1.033 193 V CB 0.299 32.139 31.823 0.028 0.000 0.993 193 V HN 0.430 nan 8.190 nan 0.000 0.477 194 C N 2.871 122.234 119.300 0.104 0.000 2.551 194 C HA 0.707 5.167 4.460 0.000 0.000 0.277 194 C C 0.947 176.050 174.990 0.189 0.000 1.349 194 C CA 0.147 59.286 59.018 0.202 0.000 1.750 194 C CB -0.797 27.021 27.740 0.130 0.000 2.058 194 C HN 0.947 nan 8.230 nan 0.000 0.518 195 A N -0.528 122.367 122.820 0.124 0.000 2.606 195 A HA 0.692 5.012 4.320 0.000 0.000 0.293 195 A C -1.685 176.026 177.584 0.211 0.000 1.082 195 A CA -0.230 51.876 52.037 0.116 0.000 0.685 195 A CB 0.812 19.853 19.000 0.068 0.000 1.284 195 A HN 0.489 nan 8.150 nan 0.000 0.408 196 F N 1.651 121.634 119.950 0.055 0.000 2.493 196 F HA 0.728 5.255 4.527 0.000 0.000 0.329 196 F C -0.788 175.101 175.800 0.150 0.000 1.126 196 F CA -1.458 56.591 58.000 0.082 0.000 0.937 196 F CB 1.264 40.296 39.000 0.053 0.000 1.146 196 F HN 0.583 nan 8.300 nan 0.000 0.442 197 I N 7.711 128.078 120.570 -0.339 0.000 2.406 197 I HA 0.733 4.903 4.170 0.000 0.000 0.290 197 I C -1.883 173.900 176.117 -0.557 0.000 0.999 197 I CA -0.681 60.415 61.300 -0.340 0.000 1.124 197 I CB 1.442 39.415 38.000 -0.046 0.000 1.289 197 I HN 0.500 nan 8.210 nan 0.000 0.441 198 V N 6.962 126.644 119.914 -0.387 0.000 3.012 198 V HA 0.402 4.522 4.120 0.000 0.000 0.307 198 V C -0.779 175.337 176.094 0.037 0.000 1.166 198 V CA -0.484 61.722 62.300 -0.156 0.000 0.974 198 V CB 2.516 34.255 31.823 -0.139 0.000 1.040 198 V HN 0.802 nan 8.190 nan 0.000 0.428 199 E N 5.923 126.191 120.200 0.114 0.000 2.289 199 E HA 0.257 4.607 4.350 0.000 0.000 0.278 199 E C -1.820 174.935 176.600 0.258 0.000 1.032 199 E CA -1.551 54.922 56.400 0.122 0.000 0.854 199 E CB 1.757 31.490 29.700 0.055 0.000 1.046 199 E HN 0.502 nan 8.360 nan 0.000 0.409 200 P HA -0.091 nan 4.420 nan 0.000 0.219 200 P C -0.160 177.349 177.300 0.347 0.000 1.146 200 P CA 1.298 64.585 63.100 0.312 0.000 0.808 200 P CB 0.311 32.171 31.700 0.267 0.000 0.779 201 I N -1.002 119.715 120.570 0.246 0.000 2.512 201 I HA 0.167 4.337 4.170 0.000 0.000 0.287 201 I C -0.105 176.049 176.117 0.062 0.000 1.069 201 I CA -0.880 60.538 61.300 0.197 0.000 1.056 201 I CB 2.201 40.290 38.000 0.148 0.000 1.229 201 I HN -0.312 nan 8.210 nan 0.000 0.429 202 Q N 4.131 123.871 119.800 -0.100 0.000 2.263 202 Q HA 0.090 4.430 4.340 0.000 0.000 0.270 202 Q C 1.094 177.051 176.000 -0.071 0.000 1.104 202 Q CA 0.129 55.803 55.803 -0.215 0.000 0.909 202 Q CB 1.385 29.819 28.738 -0.506 0.000 1.214 202 Q HN 0.964 nan 8.270 nan 0.000 0.400 203 G N 3.049 111.835 108.800 -0.023 0.000 2.454 203 G HA2 -0.234 3.726 3.960 0.000 0.000 0.214 203 G HA3 -0.234 3.726 3.960 0.000 0.000 0.214 203 G C 0.874 175.798 174.900 0.039 0.000 1.217 203 G CA 0.310 45.425 45.100 0.026 0.000 0.799 203 G HN 0.486 nan 8.290 nan 0.000 0.538 204 E N 0.909 121.124 120.200 0.025 0.000 2.347 204 E HA 0.183 4.533 4.350 0.000 0.000 0.196 204 E C 2.441 179.107 176.600 0.111 0.000 1.008 204 E CA 0.691 57.116 56.400 0.041 0.000 0.852 204 E CB -0.334 29.371 29.700 0.009 0.000 0.783 204 E HN 0.364 nan 8.360 nan 0.000 0.505 205 A N 0.158 123.023 122.820 0.075 0.000 2.216 205 A HA 0.276 4.596 4.320 0.000 0.000 0.214 205 A C 1.476 179.132 177.584 0.119 0.000 1.160 205 A CA 0.953 53.047 52.037 0.096 0.000 0.725 205 A CB -0.428 18.542 19.000 -0.050 0.000 0.784 205 A HN 0.276 nan 8.150 nan 0.000 0.472 206 G N -1.672 107.192 108.800 0.107 0.000 2.309 206 G HA2 0.095 4.055 3.960 0.000 0.000 0.183 206 G HA3 0.095 4.055 3.960 0.000 0.000 0.183 206 G C 0.291 175.228 174.900 0.061 0.000 1.063 206 G CA -0.199 44.963 45.100 0.103 0.000 0.768 206 G HN 1.381 nan 8.290 nan 0.000 0.490 207 V N -0.584 119.360 119.914 0.049 0.000 6.125 207 V HA -0.241 3.879 4.120 0.000 0.000 0.281 207 V C 0.874 176.991 176.094 0.038 0.000 0.591 207 V CA 0.985 63.312 62.300 0.045 0.000 0.617 207 V CB -1.496 30.361 31.823 0.056 0.000 0.336 207 V HN 0.747 nan 8.190 nan 0.000 0.650 208 I N 1.830 122.409 120.570 0.014 0.000 2.363 208 I HA 0.233 4.403 4.170 0.000 0.000 0.292 208 I C 0.491 176.684 176.117 0.127 0.000 1.075 208 I CA 0.104 61.428 61.300 0.041 0.000 1.333 208 I CB 1.118 39.108 38.000 -0.017 0.000 1.415 208 I HN 0.186 nan 8.210 nan 0.000 0.502 209 V N 9.674 129.666 119.914 0.131 0.000 2.406 209 V HA 0.289 4.409 4.120 0.000 0.000 0.272 209 V C -1.538 174.655 176.094 0.165 0.000 1.043 209 V CA -1.159 61.236 62.300 0.159 0.000 0.915 209 V CB 1.001 32.888 31.823 0.106 0.000 0.988 209 V HN 0.630 nan 8.190 nan 0.000 0.466 210 P HA 0.206 nan 4.420 nan 0.000 0.277 210 P C -0.099 177.199 177.300 -0.003 0.000 1.271 210 P CA -0.331 62.782 63.100 0.020 0.000 0.795 210 P CB 0.840 32.550 31.700 0.017 0.000 1.101 211 S N -0.195 115.454 115.700 -0.085 0.000 2.568 211 S HA -0.006 4.464 4.470 0.000 0.000 0.282 211 S C 1.003 175.573 174.600 -0.050 0.000 1.338 211 S CA -0.217 57.959 58.200 -0.040 0.000 1.045 211 S CB -0.412 62.754 63.200 -0.058 0.000 0.873 211 S HN 0.297 nan 8.310 nan 0.000 0.516 212 D N 3.349 123.744 120.400 -0.008 0.000 2.218 212 D HA -0.087 4.553 4.640 0.000 0.000 0.204 212 D C 1.055 177.285 176.300 -0.116 0.000 0.976 212 D CA 1.164 55.160 54.000 -0.007 0.000 0.853 212 D CB -0.368 40.529 40.800 0.163 0.000 0.939 212 D HN 0.600 nan 8.370 nan 0.000 0.481 213 N N -0.352 118.318 118.700 -0.050 0.000 2.422 213 N HA -0.038 4.702 4.740 0.000 0.000 0.181 213 N C 1.331 176.811 175.510 -0.050 0.000 1.080 213 N CA -0.026 53.002 53.050 -0.036 0.000 0.893 213 N CB -0.209 38.278 38.487 -0.000 0.000 0.973 213 N HN 0.321 nan 8.380 nan 0.000 0.456 214 Y N 1.190 121.360 120.300 -0.217 0.000 2.089 214 Y HA -0.183 4.367 4.550 0.000 0.000 0.282 214 Y C 1.779 177.569 175.900 -0.184 0.000 1.139 214 Y CA 1.448 59.423 58.100 -0.207 0.000 1.123 214 Y CB -0.102 38.212 38.460 -0.244 0.000 0.980 214 Y HN -0.018 nan 8.280 nan 0.000 0.493 215 L N -0.019 120.981 121.223 -0.372 0.000 2.046 215 L HA -0.260 4.080 4.340 0.000 0.000 0.208 215 L C 2.664 179.411 176.870 -0.204 0.000 1.077 215 L CA 1.131 55.780 54.840 -0.319 0.000 0.747 215 L CB -0.695 41.327 42.059 -0.062 0.000 0.896 215 L HN 0.346 nan 8.230 nan 0.000 0.432 216 Q N -0.003 119.724 119.800 -0.121 0.000 2.112 216 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 216 Q C 2.209 178.186 176.000 -0.038 0.000 0.987 216 Q CA 1.916 57.701 55.803 -0.031 0.000 0.858 216 Q CB -0.523 28.211 28.738 -0.007 0.000 0.905 216 Q HN 0.598 nan 8.270 nan 0.000 0.420 217 G N -0.412 108.319 108.800 -0.116 0.000 2.422 217 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 217 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 217 G C 1.589 176.358 174.900 -0.217 0.000 1.140 217 G CA 0.778 45.805 45.100 -0.121 0.000 0.775 217 G HN 0.262 nan 8.290 nan 0.000 0.545 218 V N -0.159 119.516 119.914 -0.398 0.000 2.307 218 V HA -0.174 3.946 4.120 0.000 0.000 0.245 218 V C 2.256 178.044 176.094 -0.509 0.000 1.045 218 V CA 1.640 63.614 62.300 -0.544 0.000 1.024 218 V CB -0.720 30.616 31.823 -0.812 0.000 0.651 218 V HN 0.490 nan 8.190 nan 0.000 0.449 219 Y N 1.323 121.288 120.300 -0.559 0.000 2.274 219 Y HA -0.232 4.318 4.550 0.000 0.000 0.290 219 Y C 2.261 178.085 175.900 -0.127 0.000 1.145 219 Y CA 1.930 59.853 58.100 -0.294 0.000 1.203 219 Y CB -0.177 38.250 38.460 -0.054 0.000 0.984 219 Y HN 0.325 nan 8.280 nan 0.000 0.533 220 D N 0.237 120.611 120.400 -0.044 0.000 2.103 220 D HA -0.152 4.488 4.640 0.000 0.000 0.199 220 D C 2.229 178.473 176.300 -0.094 0.000 0.978 220 D CA 1.853 55.814 54.000 -0.064 0.000 0.829 220 D CB -0.368 40.439 40.800 0.012 0.000 0.981 220 D HN 0.450 nan 8.370 nan 0.000 0.464 221 I N 0.447 120.969 120.570 -0.080 0.000 2.361 221 I HA -0.256 3.914 4.170 0.000 0.000 0.251 221 I C 2.338 178.473 176.117 0.030 0.000 1.133 221 I CA 0.528 61.835 61.300 0.012 0.000 1.413 221 I CB -0.124 37.825 38.000 -0.085 0.000 1.073 221 I HN 0.061 nan 8.210 nan 0.000 0.424 222 C N 0.350 119.587 119.300 -0.105 0.000 2.500 222 C HA -0.100 4.360 4.460 0.000 0.000 0.279 222 C C 2.828 177.765 174.990 -0.089 0.000 1.288 222 C CA 0.477 59.454 59.018 -0.069 0.000 1.710 222 C CB -0.700 26.992 27.740 -0.080 0.000 2.052 222 C HN 0.420 nan 8.230 nan 0.000 0.488 223 K N 0.981 121.232 120.400 -0.248 0.000 2.020 223 K HA -0.179 4.141 4.320 0.000 0.000 0.212 223 K C 1.943 178.471 176.600 -0.120 0.000 1.050 223 K CA 1.421 57.555 56.287 -0.255 0.000 0.929 223 K CB -0.041 32.211 32.500 -0.415 0.000 0.714 223 K HN 0.393 nan 8.250 nan 0.000 0.443 224 K N -0.567 119.766 120.400 -0.111 0.000 2.305 224 K HA -0.084 4.236 4.320 0.000 0.000 0.199 224 K C 1.304 177.745 176.600 -0.265 0.000 1.047 224 K CA 1.016 57.198 56.287 -0.175 0.000 0.976 224 K CB 0.064 32.435 32.500 -0.215 0.000 0.765 224 K HN 0.305 nan 8.250 nan 0.000 0.474 225 Y N 0.932 121.205 120.300 -0.044 0.000 2.571 225 Y HA 0.105 4.655 4.550 0.000 0.000 0.275 225 Y C 0.273 176.189 175.900 0.027 0.000 1.179 225 Y CA -0.766 57.325 58.100 -0.015 0.000 1.242 225 Y CB -0.117 38.325 38.460 -0.030 0.000 1.126 225 Y HN 0.107 nan 8.280 nan 0.000 0.524 226 N N 0.551 119.327 118.700 0.127 0.000 2.714 226 N HA -0.180 4.560 4.740 0.000 0.000 0.252 226 N C -1.433 174.230 175.510 0.254 0.000 1.014 226 N CA 0.483 53.640 53.050 0.179 0.000 0.735 226 N CB -1.121 37.480 38.487 0.189 0.000 0.924 226 N HN 0.068 nan 8.380 nan 0.000 0.540 227 V N 1.017 121.023 119.914 0.154 0.000 2.667 227 V HA 0.422 4.542 4.120 0.000 0.000 0.308 227 V C 0.896 176.988 176.094 -0.004 0.000 1.048 227 V CA -0.973 61.400 62.300 0.121 0.000 0.928 227 V CB 1.862 33.754 31.823 0.115 0.000 1.004 227 V HN 0.164 nan 8.190 nan 0.000 0.444 228 L N 4.028 125.183 121.223 -0.113 0.000 2.360 228 L HA 0.272 4.612 4.340 0.000 0.000 0.276 228 L C -0.323 176.602 176.870 0.090 0.000 1.121 228 L CA -0.084 54.651 54.840 -0.176 0.000 0.845 228 L CB 0.181 42.014 42.059 -0.378 0.000 1.143 228 L HN 0.547 nan 8.230 nan 0.000 0.452 229 F N 5.275 125.192 119.950 -0.055 0.000 2.405 229 F HA 0.293 4.820 4.527 0.000 0.000 0.358 229 F C -0.169 175.611 175.800 -0.033 0.000 1.151 229 F CA -0.970 57.040 58.000 0.016 0.000 1.161 229 F CB 0.477 39.525 39.000 0.080 0.000 1.245 229 F HN 0.012 nan 8.300 nan 0.000 0.545 230 V N 6.725 126.664 119.914 0.042 0.000 2.348 230 V HA 0.539 4.659 4.120 0.000 0.000 0.270 230 V C 0.368 176.296 176.094 -0.276 0.000 1.037 230 V CA -0.772 61.422 62.300 -0.175 0.000 0.872 230 V CB 0.578 32.342 31.823 -0.098 0.000 1.002 230 V HN 0.878 nan 8.190 nan 0.000 0.464 231 A N 3.592 126.148 122.820 -0.440 0.000 2.269 231 A HA 0.484 4.804 4.320 0.000 0.000 0.302 231 A C -0.044 177.428 177.584 -0.186 0.000 1.266 231 A CA -0.398 51.439 52.037 -0.332 0.000 0.894 231 A CB 0.276 19.024 19.000 -0.419 0.000 1.147 231 A HN 0.801 nan 8.150 nan 0.000 0.537 232 D N 2.537 122.873 120.400 -0.107 0.000 2.365 232 D HA 0.155 4.795 4.640 0.000 0.000 0.237 232 D C 0.285 176.556 176.300 -0.049 0.000 1.190 232 D CA 0.172 54.125 54.000 -0.079 0.000 0.867 232 D CB 0.619 41.388 40.800 -0.052 0.000 1.050 232 D HN 0.533 nan 8.370 nan 0.000 0.491 233 E N 2.945 123.107 120.200 -0.064 0.000 2.651 233 E HA 0.055 4.405 4.350 0.000 0.000 0.208 233 E C 1.586 178.163 176.600 -0.038 0.000 0.997 233 E CA -0.038 56.337 56.400 -0.043 0.000 1.020 233 E CB 0.932 30.594 29.700 -0.063 0.000 1.052 233 E HN 0.342 nan 8.360 nan 0.000 0.465 234 V N 1.244 121.134 119.914 -0.040 0.000 2.380 234 V HA -0.285 3.835 4.120 0.000 0.000 0.251 234 V C 2.127 178.215 176.094 -0.011 0.000 1.063 234 V CA 1.798 64.079 62.300 -0.032 0.000 1.055 234 V CB -0.222 31.578 31.823 -0.039 0.000 0.657 234 V HN 0.298 nan 8.190 nan 0.000 0.455 235 Q N -0.723 119.078 119.800 0.001 0.000 2.423 235 Q HA 0.031 4.371 4.340 0.000 0.000 0.231 235 Q C 2.312 178.327 176.000 0.024 0.000 0.894 235 Q CA 1.379 57.196 55.803 0.023 0.000 0.938 235 Q CB -0.114 28.646 28.738 0.037 0.000 1.079 235 Q HN 0.792 nan 8.270 nan 0.000 0.552 236 T N -1.945 112.624 114.554 0.026 0.000 3.081 236 T HA 0.228 4.578 4.350 0.000 0.000 0.250 236 T C 0.990 175.702 174.700 0.019 0.000 1.100 236 T CA 0.324 62.449 62.100 0.041 0.000 1.038 236 T CB 0.079 68.992 68.868 0.076 0.000 0.962 236 T HN 0.126 nan 8.240 nan 0.000 0.516 237 G N 0.955 109.749 108.800 -0.010 0.000 2.588 237 G HA2 0.509 4.469 3.960 0.000 0.000 0.281 237 G HA3 0.509 4.469 3.960 0.000 0.000 0.281 237 G C -0.043 174.831 174.900 -0.043 0.000 1.236 237 G CA -1.017 44.057 45.100 -0.043 0.000 0.969 237 G HN 0.650 nan 8.290 nan 0.000 0.504 238 L N -0.562 120.622 121.223 -0.065 0.000 3.548 238 L HA -0.257 4.083 4.340 0.000 0.000 0.443 238 L C 1.673 178.517 176.870 -0.044 0.000 1.286 238 L CA 0.556 55.366 54.840 -0.051 0.000 0.863 238 L CB -1.725 40.312 42.059 -0.035 0.000 1.734 238 L HN 1.791 nan 8.230 nan 0.000 0.873 239 G N -0.685 108.086 108.800 -0.050 0.000 2.258 239 G HA2 -0.406 3.554 3.960 0.000 0.000 0.233 239 G HA3 -0.406 3.554 3.960 0.000 0.000 0.233 239 G C 0.794 175.684 174.900 -0.016 0.000 1.006 239 G CA 0.775 45.853 45.100 -0.036 0.000 0.620 239 G HN 0.461 nan 8.290 nan 0.000 0.511 240 R N 1.558 122.050 120.500 -0.013 0.000 2.119 240 R HA -0.101 4.239 4.340 0.000 0.000 0.246 240 R C 2.610 178.928 176.300 0.030 0.000 1.146 240 R CA 3.262 59.359 56.100 -0.005 0.000 0.962 240 R CB -1.091 29.209 30.300 -0.000 0.000 0.863 240 R HN 0.859 nan 8.270 nan 0.000 0.442 241 T N -3.942 110.659 114.554 0.078 0.000 3.122 241 T HA 0.314 4.664 4.350 0.000 0.000 0.250 241 T C 1.108 175.962 174.700 0.256 0.000 1.067 241 T CA 0.321 62.518 62.100 0.163 0.000 0.966 241 T CB 0.323 69.334 68.868 0.238 0.000 1.002 241 T HN 0.489 nan 8.240 nan 0.000 0.542 242 G N 0.874 109.744 108.800 0.115 0.000 2.159 242 G HA2 -0.143 3.817 3.960 0.000 0.000 0.227 242 G HA3 -0.143 3.817 3.960 0.000 0.000 0.227 242 G C -0.144 174.729 174.900 -0.046 0.000 0.986 242 G CA -0.108 45.035 45.100 0.071 0.000 0.651 242 G HN 0.619 nan 8.290 nan 0.000 0.523 243 K N -0.652 119.667 120.400 -0.135 0.000 2.480 243 K HA 0.583 4.903 4.320 0.000 0.000 0.258 243 K C 1.214 177.705 176.600 -0.181 0.000 0.990 243 K CA -0.918 55.235 56.287 -0.223 0.000 0.857 243 K CB 1.339 33.564 32.500 -0.459 0.000 1.384 243 K HN -0.006 nan 8.250 nan 0.000 0.446 244 L N 0.471 121.578 121.223 -0.193 0.000 2.079 244 L HA -0.052 4.288 4.340 0.000 0.000 0.210 244 L C 0.335 177.016 176.870 -0.315 0.000 1.081 244 L CA 1.497 56.208 54.840 -0.216 0.000 0.752 244 L CB 0.060 42.014 42.059 -0.176 0.000 0.896 244 L HN 0.296 nan 8.230 nan 0.000 0.433 245 L N -2.548 118.341 121.223 -0.558 0.000 2.410 245 L HA 0.151 4.491 4.340 0.000 0.000 0.270 245 L C 0.897 177.621 176.870 -0.244 0.000 0.983 245 L CA -0.659 53.947 54.840 -0.389 0.000 0.822 245 L CB 2.309 44.093 42.059 -0.458 0.000 1.285 245 L HN -0.070 nan 8.230 nan 0.000 0.409 246 C N 1.975 121.247 119.300 -0.046 0.000 2.403 246 C HA -0.146 4.314 4.460 0.000 0.000 0.279 246 C C 2.468 177.580 174.990 0.203 0.000 1.269 246 C CA 1.427 60.531 59.018 0.143 0.000 1.774 246 C CB -0.190 27.674 27.740 0.206 0.000 1.993 246 C HN 0.742 nan 8.230 nan 0.000 0.496 247 V N 0.051 120.052 119.914 0.147 0.000 2.594 247 V HA -0.217 3.903 4.120 0.000 0.000 0.253 247 V C 2.243 178.499 176.094 0.270 0.000 1.069 247 V CA 2.372 64.818 62.300 0.242 0.000 1.082 247 V CB -0.830 31.089 31.823 0.161 0.000 0.680 247 V HN 0.708 nan 8.190 nan 0.000 0.469 248 H N -1.699 117.364 119.070 -0.013 0.000 2.421 248 H HA -0.152 4.404 4.556 0.000 0.000 0.298 248 H C 2.215 177.467 175.328 -0.127 0.000 1.087 248 H CA 1.232 57.227 56.048 -0.089 0.000 1.330 248 H CB 0.034 29.701 29.762 -0.158 0.000 1.388 248 H HN 0.555 nan 8.280 nan 0.000 0.526 249 H N -0.138 118.917 119.070 -0.025 0.000 2.390 249 H HA -0.157 4.399 4.556 0.000 0.000 0.298 249 H C 0.868 175.992 175.328 -0.341 0.000 1.106 249 H CA 1.341 57.216 56.048 -0.289 0.000 1.297 249 H CB -0.039 29.353 29.762 -0.616 0.000 1.375 249 H HN 0.493 nan 8.280 nan 0.000 0.509 250 Y N -0.126 120.290 120.300 0.193 0.000 2.555 250 Y HA 0.121 4.671 4.550 -0.000 0.000 0.259 250 Y C 0.371 176.300 175.900 0.049 0.000 1.179 250 Y CA -0.452 57.718 58.100 0.116 0.000 1.230 250 Y CB -0.319 38.217 38.460 0.126 0.000 1.146 250 Y HN 0.108 nan 8.280 nan 0.000 0.526 251 N N -0.413 118.356 118.700 0.114 0.000 2.721 251 N HA -0.181 4.559 4.740 0.000 0.000 0.249 251 N C -0.758 174.735 175.510 -0.028 0.000 1.072 251 N CA 0.644 53.698 53.050 0.008 0.000 0.710 251 N CB -1.171 37.308 38.487 -0.012 0.000 0.993 251 N HN 0.193 nan 8.380 nan 0.000 0.547 252 V N -0.286 119.647 119.914 0.032 0.000 2.540 252 V HA 0.443 4.563 4.120 0.000 0.000 0.302 252 V C -0.388 175.715 176.094 0.016 0.000 1.035 252 V CA -0.791 61.482 62.300 -0.045 0.000 0.873 252 V CB 1.921 33.797 31.823 0.088 0.000 0.992 252 V HN 0.167 nan 8.190 nan 0.000 0.428 253 K N 7.900 128.251 120.400 -0.081 0.000 2.414 253 K HA 0.553 4.873 4.320 0.000 0.000 0.251 253 K C -2.708 174.020 176.600 0.213 0.000 1.037 253 K CA -1.746 54.564 56.287 0.038 0.000 0.980 253 K CB 1.599 34.068 32.500 -0.053 0.000 1.280 253 K HN 0.535 nan 8.250 nan 0.000 0.451 254 P HA 0.094 nan 4.420 nan 0.000 0.272 254 P C -0.014 177.366 177.300 0.132 0.000 1.240 254 P CA -0.312 62.737 63.100 -0.086 0.000 0.791 254 P CB 0.751 32.012 31.700 -0.733 0.000 0.978 255 D N -0.765 119.676 120.400 0.068 0.000 2.137 255 D HA 0.003 4.643 4.640 0.000 0.000 0.202 255 D C 0.342 176.615 176.300 -0.046 0.000 0.970 255 D CA 1.408 55.444 54.000 0.060 0.000 0.837 255 D CB 0.129 40.900 40.800 -0.048 0.000 0.981 255 D HN 0.060 nan 8.370 nan 0.000 0.475 256 V N 1.442 121.243 119.914 -0.189 0.000 2.656 256 V HA 0.385 4.505 4.120 0.000 0.000 0.307 256 V C -0.218 175.660 176.094 -0.360 0.000 1.051 256 V CA -0.713 61.411 62.300 -0.293 0.000 0.893 256 V CB 2.991 34.685 31.823 -0.215 0.000 0.999 256 V HN -0.060 nan 8.190 nan 0.000 0.426 257 I N 4.900 125.198 120.570 -0.452 0.000 2.498 257 I HA 0.480 4.650 4.170 0.000 0.000 0.290 257 I C -0.946 175.011 176.117 -0.267 0.000 1.032 257 I CA -0.570 60.511 61.300 -0.366 0.000 1.073 257 I CB 2.149 39.899 38.000 -0.416 0.000 1.251 257 I HN 0.356 nan 8.210 nan 0.000 0.426 258 L N 6.917 128.023 121.223 -0.194 0.000 2.296 258 L HA 0.603 4.943 4.340 0.000 0.000 0.286 258 L C -0.588 176.213 176.870 -0.115 0.000 1.023 258 L CA -0.483 54.268 54.840 -0.148 0.000 0.812 258 L CB 1.432 43.412 42.059 -0.132 0.000 1.223 258 L HN 0.369 nan 8.230 nan 0.000 0.421 259 L N 1.984 123.149 121.223 -0.096 0.000 2.333 259 L HA 0.948 5.288 4.340 0.000 0.000 0.263 259 L C 0.342 177.183 176.870 -0.049 0.000 1.014 259 L CA -0.471 54.328 54.840 -0.067 0.000 0.820 259 L CB 2.212 44.236 42.059 -0.059 0.000 1.352 259 L HN 0.772 nan 8.230 nan 0.000 0.421 260 G N -0.886 107.895 108.800 -0.033 0.000 2.529 260 G HA2 0.333 4.293 3.960 0.000 0.000 0.238 260 G HA3 0.333 4.293 3.960 0.000 0.000 0.238 260 G C -0.747 174.150 174.900 -0.006 0.000 1.207 260 G CA -0.199 44.890 45.100 -0.018 0.000 0.928 260 G HN 0.393 nan 8.290 nan 0.000 0.495 261 K N -1.032 119.370 120.400 0.002 0.000 5.860 261 K HA -0.325 3.995 4.320 0.000 0.000 0.293 261 K C 2.254 178.860 176.600 0.011 0.000 0.645 261 K CA 2.949 59.242 56.287 0.010 0.000 0.970 261 K CB -1.984 30.524 32.500 0.013 0.000 0.789 261 K HN 1.553 nan 8.250 nan 0.000 0.882 262 A N 0.912 123.731 122.820 -0.000 0.000 2.178 262 A HA -0.060 4.260 4.320 0.000 0.000 0.218 262 A C 2.137 179.719 177.584 -0.004 0.000 1.157 262 A CA 1.674 53.706 52.037 -0.008 0.000 0.689 262 A CB -0.305 18.683 19.000 -0.020 0.000 0.787 262 A HN 0.346 nan 8.150 nan 0.000 0.465 263 L N 0.444 121.667 121.223 -0.001 0.000 2.263 263 L HA -0.170 4.170 4.340 0.000 0.000 0.216 263 L C 2.471 179.342 176.870 0.002 0.000 1.111 263 L CA 2.350 57.189 54.840 -0.001 0.000 0.773 263 L CB -0.291 41.770 42.059 0.003 0.000 0.906 263 L HN 0.567 nan 8.230 nan 0.000 0.439 264 S N -2.792 112.926 115.700 0.029 0.000 2.603 264 S HA 0.331 4.801 4.470 0.000 0.000 0.232 264 S C 1.412 176.065 174.600 0.088 0.000 1.016 264 S CA 0.171 58.408 58.200 0.061 0.000 0.976 264 S CB 0.262 63.538 63.200 0.127 0.000 0.921 264 S HN 0.489 nan 8.310 nan 0.000 0.516 265 G N 1.282 110.118 108.800 0.060 0.000 2.225 265 G HA2 0.035 3.995 3.960 0.000 0.000 0.267 265 G HA3 0.035 3.995 3.960 0.000 0.000 0.267 265 G C 1.178 176.184 174.900 0.176 0.000 1.024 265 G CA 0.422 45.579 45.100 0.095 0.000 0.784 265 G HN 1.883 nan 8.290 nan 0.000 0.507 266 G N -1.626 107.237 108.800 0.104 0.000 2.168 266 G HA2 -0.359 3.601 3.960 0.000 0.000 0.263 266 G HA3 -0.359 3.601 3.960 0.000 0.000 0.263 266 G C 0.711 175.634 174.900 0.038 0.000 0.977 266 G CA 1.248 46.377 45.100 0.047 0.000 0.659 266 G HN 0.926 nan 8.290 nan 0.000 0.533 267 H N -2.170 116.937 119.070 0.062 0.000 2.553 267 H HA 0.333 4.889 4.556 0.000 0.000 0.265 267 H C 0.162 175.595 175.328 0.176 0.000 0.964 267 H CA 1.116 57.222 56.048 0.097 0.000 1.156 267 H CB 0.634 30.453 29.762 0.094 0.000 1.411 267 H HN 0.513 nan 8.280 nan 0.000 0.558 268 Y N 0.164 120.512 120.300 0.079 0.000 2.583 268 Y HA 0.164 4.714 4.550 0.000 0.000 0.330 268 Y C -2.636 173.272 175.900 0.014 0.000 1.185 268 Y CA -2.066 56.057 58.100 0.038 0.000 1.107 268 Y CB 1.703 40.194 38.460 0.051 0.000 1.344 268 Y HN -0.134 nan 8.280 nan 0.000 0.463 269 P HA 0.421 nan 4.420 nan 0.000 0.276 269 P C -0.972 176.441 177.300 0.190 0.000 1.264 269 P CA 0.581 63.707 63.100 0.044 0.000 0.769 269 P CB 0.540 32.196 31.700 -0.074 0.000 0.840 270 I N 2.359 123.008 120.570 0.130 0.000 2.534 270 I HA 0.312 4.482 4.170 0.000 0.000 0.288 270 I C 0.113 176.255 176.117 0.042 0.000 1.077 270 I CA -0.483 60.881 61.300 0.106 0.000 1.051 270 I CB 2.300 40.353 38.000 0.088 0.000 1.234 270 I HN 0.306 nan 8.210 nan 0.000 0.425 271 S N 4.297 120.010 115.700 0.023 0.000 2.671 271 S HA 0.993 5.463 4.470 0.000 0.000 0.299 271 S C -0.759 173.829 174.600 -0.020 0.000 1.116 271 S CA -0.776 57.418 58.200 -0.009 0.000 0.912 271 S CB 2.736 65.920 63.200 -0.026 0.000 1.130 271 S HN 0.852 nan 8.310 nan 0.000 0.501 272 A N 0.385 123.180 122.820 -0.041 0.000 2.594 272 A HA 0.752 5.072 4.320 0.000 0.000 0.295 272 A C -1.514 176.020 177.584 -0.084 0.000 1.071 272 A CA -0.766 51.241 52.037 -0.051 0.000 0.685 272 A CB 1.533 20.511 19.000 -0.038 0.000 1.285 272 A HN 1.158 nan 8.150 nan 0.000 0.405 273 V N 1.786 121.645 119.914 -0.092 0.000 2.444 273 V HA 0.548 4.668 4.120 0.000 0.000 0.294 273 V C -0.903 175.102 176.094 -0.148 0.000 1.022 273 V CA -0.305 61.917 62.300 -0.130 0.000 0.850 273 V CB 1.119 32.873 31.823 -0.115 0.000 0.992 273 V HN 0.712 nan 8.190 nan 0.000 0.426 274 L N 4.192 125.267 121.223 -0.246 0.000 2.329 274 L HA 0.985 5.325 4.340 0.000 0.000 0.279 274 L C 0.120 176.716 176.870 -0.457 0.000 1.014 274 L CA -0.031 54.619 54.840 -0.318 0.000 0.814 274 L CB 1.931 43.743 42.059 -0.412 0.000 1.257 274 L HN 0.879 nan 8.230 nan 0.000 0.424 275 A N 2.060 124.740 122.820 -0.232 0.000 2.599 275 A HA 0.589 4.909 4.320 0.000 0.000 0.294 275 A C -1.250 176.395 177.584 0.102 0.000 1.055 275 A CA -0.866 51.114 52.037 -0.096 0.000 0.683 275 A CB 0.987 19.925 19.000 -0.103 0.000 1.278 275 A HN 0.528 nan 8.150 nan 0.000 0.412 276 N N 0.783 119.596 118.700 0.187 0.000 2.415 276 N HA 0.058 4.798 4.740 0.000 0.000 0.248 276 N C 0.349 175.920 175.510 0.101 0.000 1.271 276 N CA -0.117 53.022 53.050 0.148 0.000 0.913 276 N CB 0.614 39.182 38.487 0.134 0.000 1.129 276 N HN 0.666 nan 8.380 nan 0.000 0.444 277 D N 0.585 121.040 120.400 0.091 0.000 2.133 277 D HA -0.201 4.439 4.640 0.000 0.000 0.192 277 D C 1.274 177.638 176.300 0.106 0.000 1.001 277 D CA 1.269 55.321 54.000 0.086 0.000 0.844 277 D CB -0.215 40.629 40.800 0.072 0.000 0.944 277 D HN 0.675 nan 8.370 nan 0.000 0.447 278 D N 0.073 120.546 120.400 0.121 0.000 2.265 278 D HA -0.172 4.468 4.640 0.000 0.000 0.208 278 D C 2.117 178.569 176.300 0.252 0.000 0.977 278 D CA 0.733 54.834 54.000 0.168 0.000 0.871 278 D CB -0.267 40.636 40.800 0.173 0.000 0.925 278 D HN 0.340 nan 8.370 nan 0.000 0.485 279 I N -0.821 119.859 120.570 0.183 0.000 2.899 279 I HA -0.057 4.113 4.170 0.000 0.000 0.257 279 I C 2.440 178.645 176.117 0.147 0.000 1.115 279 I CA 0.068 61.471 61.300 0.171 0.000 1.451 279 I CB -0.107 37.854 38.000 -0.064 0.000 1.251 279 I HN -0.120 nan 8.210 nan 0.000 0.456 280 M N 1.126 120.780 119.600 0.090 0.000 2.117 280 M HA -0.118 4.362 4.480 0.000 0.000 0.262 280 M C 1.966 178.316 176.300 0.084 0.000 1.065 280 M CA 1.872 57.213 55.300 0.068 0.000 1.114 280 M CB -0.425 32.204 32.600 0.048 0.000 1.361 280 M HN 0.097 nan 8.290 nan 0.000 0.408 281 L N -0.568 120.712 121.223 0.095 0.000 2.642 281 L HA -0.128 4.212 4.340 0.000 0.000 0.236 281 L C 1.539 178.462 176.870 0.089 0.000 1.169 281 L CA 0.023 54.914 54.840 0.084 0.000 0.851 281 L CB -0.572 41.534 42.059 0.079 0.000 0.968 281 L HN 0.143 nan 8.230 nan 0.000 0.453 282 V N -0.299 119.683 119.914 0.114 0.000 3.305 282 V HA -0.090 4.030 4.120 0.000 0.000 0.269 282 V C 1.113 177.261 176.094 0.090 0.000 1.157 282 V CA 0.654 63.022 62.300 0.112 0.000 1.157 282 V CB -0.636 31.284 31.823 0.162 0.000 0.772 282 V HN 0.233 nan 8.190 nan 0.000 0.498 283 I N 1.290 121.906 120.570 0.077 0.000 2.371 283 I HA 0.316 4.486 4.170 0.000 0.000 0.290 283 I C 0.269 176.415 176.117 0.049 0.000 1.028 283 I CA 0.061 61.397 61.300 0.059 0.000 1.345 283 I CB 0.617 38.645 38.000 0.046 0.000 1.407 283 I HN 0.003 nan 8.210 nan 0.000 0.501 284 K N 5.702 126.128 120.400 0.044 0.000 2.340 284 K HA 0.571 4.891 4.320 0.000 0.000 0.244 284 K C -2.360 174.255 176.600 0.026 0.000 0.973 284 K CA -1.907 54.401 56.287 0.036 0.000 0.828 284 K CB 0.931 33.453 32.500 0.037 0.000 1.226 284 K HN 0.242 nan 8.250 nan 0.000 0.437 285 P HA 0.083 nan 4.420 nan 0.000 0.263 285 P C 0.039 177.343 177.300 0.008 0.000 1.195 285 P CA 0.134 63.238 63.100 0.005 0.000 0.762 285 P CB 0.445 32.148 31.700 0.004 0.000 0.799 286 G N 1.689 110.490 108.800 0.002 0.000 2.849 286 G HA2 0.283 4.243 3.960 0.000 0.000 0.174 286 G HA3 0.283 4.243 3.960 0.000 0.000 0.174 286 G C -0.029 174.877 174.900 0.009 0.000 1.370 286 G CA -0.269 44.838 45.100 0.011 0.000 1.040 286 G HN 0.401 nan 8.290 nan 0.000 0.582 287 E N -0.433 119.783 120.200 0.028 0.000 2.810 287 E HA 0.233 4.583 4.350 0.000 0.000 0.214 287 E C -0.877 175.803 176.600 0.132 0.000 0.980 287 E CA -0.322 56.108 56.400 0.049 0.000 1.159 287 E CB 0.420 30.145 29.700 0.041 0.000 1.047 287 E HN 0.569 nan 8.360 nan 0.000 0.484 288 H N -1.860 117.193 119.070 -0.027 0.000 5.600 288 H HA 0.175 4.731 4.556 0.000 0.000 0.796 288 H C -0.337 174.981 175.328 -0.017 0.000 1.966 288 H CA 0.095 56.125 56.048 -0.031 0.000 1.500 288 H CB -0.383 29.361 29.762 -0.030 0.000 4.284 288 H HN 0.233 nan 8.280 nan 0.000 0.615 289 G N 1.350 110.099 108.800 -0.086 0.000 3.122 289 G HA2 0.432 4.392 3.960 0.000 0.000 0.180 289 G HA3 0.432 4.392 3.960 0.000 0.000 0.180 289 G C -0.481 174.408 174.900 -0.018 0.000 1.279 289 G CA -0.230 44.870 45.100 0.001 0.000 0.987 289 G HN 0.604 nan 8.290 nan 0.000 0.589 290 S N -0.188 115.521 115.700 0.015 0.000 2.515 290 S HA 0.183 4.653 4.470 0.000 0.000 0.285 290 S C 2.012 176.610 174.600 -0.003 0.000 1.265 290 S CA 0.572 58.809 58.200 0.061 0.000 1.079 290 S CB 0.328 63.581 63.200 0.088 0.000 0.877 290 S HN 0.885 nan 8.310 nan 0.000 0.493 291 T N 3.533 118.097 114.554 0.016 0.000 2.897 291 T HA -0.162 4.188 4.350 0.000 0.000 0.271 291 T C 1.231 175.850 174.700 -0.135 0.000 1.084 291 T CA 1.281 63.310 62.100 -0.118 0.000 1.123 291 T CB -0.557 68.253 68.868 -0.096 0.000 0.865 291 T HN 0.766 nan 8.240 nan 0.000 0.496 292 Y N 2.128 122.425 120.300 -0.004 0.000 2.544 292 Y HA 0.389 4.939 4.550 0.000 0.000 0.286 292 Y C 1.993 177.912 175.900 0.032 0.000 1.141 292 Y CA -0.629 57.496 58.100 0.041 0.000 1.299 292 Y CB -0.508 38.007 38.460 0.093 0.000 1.030 292 Y HN 0.351 nan 8.280 nan 0.000 0.543 293 G N 0.145 109.007 108.800 0.102 0.000 2.202 293 G HA2 0.276 4.236 3.960 0.000 0.000 0.251 293 G HA3 0.276 4.236 3.960 0.000 0.000 0.251 293 G C 1.113 176.015 174.900 0.002 0.000 1.219 293 G CA 0.328 45.454 45.100 0.043 0.000 0.943 293 G HN 0.636 nan 8.290 nan 0.000 0.465 294 G N 1.862 110.669 108.800 0.012 0.000 2.203 294 G HA2 -0.319 3.641 3.960 0.000 0.000 0.263 294 G HA3 -0.319 3.641 3.960 0.000 0.000 0.263 294 G C 0.515 175.396 174.900 -0.032 0.000 1.012 294 G CA 0.513 45.604 45.100 -0.015 0.000 0.749 294 G HN 1.507 nan 8.290 nan 0.000 0.512 295 N N -0.101 118.585 118.700 -0.022 0.000 2.381 295 N HA 0.390 5.130 4.740 0.000 0.000 0.241 295 N C -0.546 174.920 175.510 -0.074 0.000 1.279 295 N CA -0.789 52.233 53.050 -0.046 0.000 0.896 295 N CB 0.766 39.251 38.487 -0.002 0.000 1.118 295 N HN 0.112 nan 8.380 nan 0.000 0.438 296 P HA -0.167 nan 4.420 nan 0.000 0.218 296 P C 1.390 178.627 177.300 -0.104 0.000 1.149 296 P CA 0.639 63.704 63.100 -0.058 0.000 0.817 296 P CB 0.100 31.785 31.700 -0.024 0.000 0.785 297 L N 0.456 121.595 121.223 -0.141 0.000 1.994 297 L HA -0.063 4.277 4.340 0.000 0.000 0.208 297 L C 2.582 179.225 176.870 -0.378 0.000 1.071 297 L CA 2.123 56.831 54.840 -0.219 0.000 0.745 297 L CB -1.785 40.158 42.059 -0.193 0.000 0.892 297 L HN -0.084 nan 8.230 nan 0.000 0.431 298 A N -0.540 121.918 122.820 -0.602 0.000 1.892 298 A HA -0.213 4.107 4.320 0.000 0.000 0.218 298 A C 2.459 179.893 177.584 -0.251 0.000 1.188 298 A CA 2.315 54.017 52.037 -0.559 0.000 0.631 298 A CB -1.285 17.461 19.000 -0.423 0.000 0.822 298 A HN 0.589 nan 8.150 nan 0.000 0.447 299 A N -0.643 122.069 122.820 -0.179 0.000 1.892 299 A HA -0.142 4.178 4.320 0.000 0.000 0.218 299 A C 2.471 179.977 177.584 -0.130 0.000 1.188 299 A CA 2.360 54.328 52.037 -0.116 0.000 0.631 299 A CB -0.973 17.981 19.000 -0.076 0.000 0.822 299 A HN 0.488 nan 8.150 nan 0.000 0.447 300 S N -0.470 115.149 115.700 -0.136 0.000 2.383 300 S HA -0.047 4.423 4.470 0.000 0.000 0.227 300 S C 1.794 176.301 174.600 -0.154 0.000 1.026 300 S CA 1.290 59.409 58.200 -0.134 0.000 0.981 300 S CB -0.453 62.682 63.200 -0.108 0.000 0.818 300 S HN 0.525 nan 8.310 nan 0.000 0.472 301 I N 0.763 121.239 120.570 -0.158 0.000 2.226 301 I HA -0.233 3.937 4.170 0.000 0.000 0.245 301 I C 2.683 178.714 176.117 -0.143 0.000 1.100 301 I CA 0.780 61.993 61.300 -0.145 0.000 1.374 301 I CB -0.409 37.524 38.000 -0.111 0.000 1.057 301 I HN 0.410 nan 8.210 nan 0.000 0.413 302 C N 0.504 119.724 119.300 -0.134 0.000 2.413 302 C HA -0.150 4.310 4.460 0.000 0.000 0.276 302 C C 2.917 177.792 174.990 -0.191 0.000 1.236 302 C CA 1.191 60.137 59.018 -0.119 0.000 1.735 302 C CB -0.719 26.968 27.740 -0.088 0.000 2.031 302 C HN 0.373 nan 8.230 nan 0.000 0.474 303 V N 0.766 120.512 119.914 -0.280 0.000 2.287 303 V HA -0.197 3.923 4.120 0.000 0.000 0.248 303 V C 2.532 178.363 176.094 -0.437 0.000 1.053 303 V CA 2.559 64.542 62.300 -0.529 0.000 1.027 303 V CB -0.958 30.569 31.823 -0.494 0.000 0.646 303 V HN 0.613 nan 8.190 nan 0.000 0.447 304 E N 0.661 120.695 120.200 -0.277 0.000 2.047 304 E HA -0.144 4.206 4.350 0.000 0.000 0.191 304 E C 2.177 178.656 176.600 -0.201 0.000 0.987 304 E CA 1.590 57.859 56.400 -0.219 0.000 0.799 304 E CB -0.635 28.954 29.700 -0.184 0.000 0.752 304 E HN 0.473 nan 8.360 nan 0.000 0.449 305 A N 0.684 123.395 122.820 -0.182 0.000 1.903 305 A HA -0.217 4.103 4.320 0.000 0.000 0.219 305 A C 2.351 179.868 177.584 -0.112 0.000 1.191 305 A CA 1.840 53.789 52.037 -0.147 0.000 0.638 305 A CB -0.921 18.023 19.000 -0.094 0.000 0.823 305 A HN 0.364 nan 8.150 nan 0.000 0.451 306 L N -0.804 120.365 121.223 -0.091 0.000 2.093 306 L HA -0.172 4.168 4.340 0.000 0.000 0.208 306 L C 2.425 179.315 176.870 0.033 0.000 1.085 306 L CA 1.040 55.883 54.840 0.005 0.000 0.755 306 L CB -0.677 41.456 42.059 0.122 0.000 0.904 306 L HN 0.365 nan 8.230 nan 0.000 0.435 307 N N 0.147 118.827 118.700 -0.034 0.000 2.025 307 N HA -0.170 4.570 4.740 0.000 0.000 0.194 307 N C 1.930 177.411 175.510 -0.048 0.000 1.044 307 N CA 1.413 54.458 53.050 -0.009 0.000 0.851 307 N CB -0.646 37.798 38.487 -0.073 0.000 1.036 307 N HN 0.020 nan 8.380 nan 0.000 0.422 308 V N 1.920 121.756 119.914 -0.131 0.000 2.250 308 V HA -0.268 3.852 4.120 0.000 0.000 0.253 308 V C 2.496 178.532 176.094 -0.096 0.000 1.065 308 V CA 1.536 63.724 62.300 -0.188 0.000 1.039 308 V CB -0.693 30.880 31.823 -0.416 0.000 0.647 308 V HN 0.280 nan 8.190 nan 0.000 0.446 309 L N -0.927 120.252 121.223 -0.072 0.000 2.013 309 L HA -0.229 4.111 4.340 0.000 0.000 0.212 309 L C 2.402 179.264 176.870 -0.014 0.000 1.073 309 L CA 1.568 56.387 54.840 -0.036 0.000 0.753 309 L CB -0.464 41.580 42.059 -0.026 0.000 0.890 309 L HN 0.292 nan 8.230 nan 0.000 0.432 310 I N -0.456 120.115 120.570 0.001 0.000 2.193 310 I HA -0.218 3.952 4.170 0.000 0.000 0.240 310 I C 2.238 178.359 176.117 0.007 0.000 1.084 310 I CA 1.311 62.617 61.300 0.010 0.000 1.365 310 I CB -1.598 36.422 38.000 0.033 0.000 1.064 310 I HN 0.310 nan 8.210 nan 0.000 0.410 311 N N 1.312 120.016 118.700 0.006 0.000 2.069 311 N HA -0.188 4.552 4.740 0.000 0.000 0.191 311 N C 1.595 177.112 175.510 0.011 0.000 1.031 311 N CA 1.261 54.315 53.050 0.008 0.000 0.852 311 N CB -0.315 38.174 38.487 0.004 0.000 1.018 311 N HN 0.478 nan 8.380 nan 0.000 0.423 312 E N 0.591 120.797 120.200 0.011 0.000 2.502 312 E HA 0.041 4.391 4.350 0.000 0.000 0.194 312 E C -0.424 176.185 176.600 0.015 0.000 1.062 312 E CA 0.003 56.418 56.400 0.025 0.000 0.867 312 E CB 0.022 29.753 29.700 0.051 0.000 0.888 312 E HN 0.268 nan 8.360 nan 0.000 0.510 313 K N 0.098 120.502 120.400 0.006 0.000 3.150 313 K HA -0.209 4.111 4.320 0.000 0.000 0.267 313 K C 0.610 177.209 176.600 -0.002 0.000 1.028 313 K CA 0.021 56.309 56.287 0.002 0.000 0.753 313 K CB -1.695 30.807 32.500 0.004 0.000 1.288 313 K HN 0.215 nan 8.250 nan 0.000 0.473 314 L N -1.078 120.141 121.223 -0.006 0.000 2.156 314 L HA -0.183 4.157 4.340 0.000 0.000 0.208 314 L C 2.341 179.200 176.870 -0.018 0.000 1.095 314 L CA 1.360 56.193 54.840 -0.013 0.000 0.770 314 L CB -0.353 41.697 42.059 -0.016 0.000 0.914 314 L HN 0.567 nan 8.230 nan 0.000 0.439 315 C N 0.286 119.575 119.300 -0.019 0.000 2.413 315 C HA -0.157 4.303 4.460 0.000 0.000 0.276 315 C C 2.587 177.570 174.990 -0.011 0.000 1.248 315 C CA 0.722 59.727 59.018 -0.022 0.000 1.742 315 C CB -0.801 26.920 27.740 -0.033 0.000 2.017 315 C HN 0.520 nan 8.230 nan 0.000 0.481 316 E N 1.011 121.206 120.200 -0.008 0.000 2.107 316 E HA -0.118 4.232 4.350 0.000 0.000 0.191 316 E C 1.907 178.509 176.600 0.003 0.000 0.982 316 E CA 0.809 57.209 56.400 -0.001 0.000 0.809 316 E CB -0.353 29.346 29.700 -0.001 0.000 0.756 316 E HN 0.567 nan 8.360 nan 0.000 0.459 317 N N 0.526 119.224 118.700 -0.003 0.000 2.069 317 N HA -0.161 4.579 4.740 0.000 0.000 0.191 317 N C 1.583 177.087 175.510 -0.011 0.000 1.031 317 N CA 1.631 54.677 53.050 -0.008 0.000 0.852 317 N CB -0.241 38.236 38.487 -0.016 0.000 1.018 317 N HN 0.190 nan 8.380 nan 0.000 0.423 318 A N 0.343 123.155 122.820 -0.013 0.000 1.930 318 A HA -0.098 4.222 4.320 0.000 0.000 0.217 318 A C 2.114 179.711 177.584 0.022 0.000 1.175 318 A CA 1.241 53.272 52.037 -0.011 0.000 0.627 318 A CB -0.521 18.471 19.000 -0.013 0.000 0.815 318 A HN 0.348 nan 8.150 nan 0.000 0.443 319 E N -0.432 119.788 120.200 0.034 0.000 2.152 319 E HA -0.136 4.214 4.350 0.000 0.000 0.192 319 E C 2.000 178.626 176.600 0.043 0.000 0.983 319 E CA 0.847 57.281 56.400 0.057 0.000 0.818 319 E CB -0.081 29.657 29.700 0.065 0.000 0.758 319 E HN 0.620 nan 8.360 nan 0.000 0.467 320 K N 0.447 120.864 120.400 0.029 0.000 2.031 320 K HA -0.052 4.268 4.320 0.000 0.000 0.205 320 K C 2.223 178.844 176.600 0.035 0.000 1.049 320 K CA 0.689 56.993 56.287 0.028 0.000 0.939 320 K CB 0.082 32.594 32.500 0.019 0.000 0.717 320 K HN 0.087 nan 8.250 nan 0.000 0.438 321 L N -0.682 120.558 121.223 0.028 0.000 2.249 321 L HA 0.073 4.413 4.340 0.000 0.000 0.207 321 L C 2.487 179.407 176.870 0.083 0.000 1.090 321 L CA 0.688 55.550 54.840 0.036 0.000 0.802 321 L CB -0.413 41.639 42.059 -0.012 0.000 0.947 321 L HN 0.307 nan 8.230 nan 0.000 0.453 322 G N 0.436 109.282 108.800 0.075 0.000 2.421 322 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 322 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 322 G C 1.581 176.585 174.900 0.174 0.000 1.171 322 G CA 0.802 45.987 45.100 0.142 0.000 0.775 322 G HN 0.430 nan 8.290 nan 0.000 0.543 323 G N 1.783 110.642 108.800 0.098 0.000 2.545 323 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 323 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 323 G C 0.131 175.073 174.900 0.070 0.000 1.218 323 G CA 1.423 46.562 45.100 0.065 0.000 0.787 323 G HN 0.410 nan 8.290 nan 0.000 0.571 324 P HA -0.143 nan 4.420 nan 0.000 0.215 324 P C 1.693 179.055 177.300 0.103 0.000 1.157 324 P CA 1.020 64.166 63.100 0.077 0.000 0.874 324 P CB -0.185 31.563 31.700 0.081 0.000 0.790 325 F N 0.578 120.534 119.950 0.011 0.000 2.043 325 F HA -0.248 4.279 4.527 -0.000 0.000 0.297 325 F C 2.056 177.866 175.800 0.017 0.000 1.118 325 F CA 1.575 59.585 58.000 0.017 0.000 1.202 325 F CB -1.307 37.706 39.000 0.022 0.000 0.965 325 F HN -0.221 nan 8.300 nan 0.000 0.482 326 L N 0.756 121.841 121.223 -0.229 0.000 2.012 326 L HA -0.191 4.149 4.340 0.000 0.000 0.210 326 L C 2.382 179.118 176.870 -0.223 0.000 1.073 326 L CA 1.988 56.628 54.840 -0.334 0.000 0.748 326 L CB -0.894 41.107 42.059 -0.096 0.000 0.891 326 L HN 0.177 nan 8.230 nan 0.000 0.431 327 E N -0.378 119.757 120.200 -0.109 0.000 2.077 327 E HA -0.250 4.100 4.350 0.000 0.000 0.193 327 E C 2.021 178.569 176.600 -0.087 0.000 0.989 327 E CA 1.449 57.803 56.400 -0.075 0.000 0.800 327 E CB -0.625 29.056 29.700 -0.032 0.000 0.746 327 E HN 0.587 nan 8.360 nan 0.000 0.452 328 N N 1.052 119.700 118.700 -0.085 0.000 2.104 328 N HA -0.128 4.612 4.740 0.000 0.000 0.190 328 N C 1.940 177.379 175.510 -0.118 0.000 1.024 328 N CA 0.773 53.780 53.050 -0.072 0.000 0.853 328 N CB -0.254 38.215 38.487 -0.029 0.000 1.008 328 N HN 0.076 nan 8.380 nan 0.000 0.424 329 L N 0.470 121.553 121.223 -0.233 0.000 2.017 329 L HA -0.175 4.165 4.340 0.000 0.000 0.208 329 L C 2.395 179.165 176.870 -0.167 0.000 1.073 329 L CA 1.352 56.038 54.840 -0.256 0.000 0.745 329 L CB -0.367 41.400 42.059 -0.487 0.000 0.894 329 L HN 0.304 nan 8.230 nan 0.000 0.432 330 K N -0.251 120.052 120.400 -0.161 0.000 2.103 330 K HA -0.260 4.060 4.320 0.000 0.000 0.207 330 K C 2.284 178.838 176.600 -0.077 0.000 1.048 330 K CA 1.451 57.670 56.287 -0.113 0.000 0.930 330 K CB -0.015 32.426 32.500 -0.098 0.000 0.716 330 K HN 0.206 nan 8.250 nan 0.000 0.444 331 R N 0.737 121.197 120.500 -0.067 0.000 2.062 331 R HA -0.072 4.268 4.340 0.000 0.000 0.226 331 R C 1.693 177.973 176.300 -0.033 0.000 1.125 331 R CA 1.425 57.500 56.100 -0.042 0.000 0.966 331 R CB -0.009 30.270 30.300 -0.034 0.000 0.861 331 R HN 0.224 nan 8.270 nan 0.000 0.433 332 E N 0.290 120.468 120.200 -0.036 0.000 2.265 332 E HA -0.136 4.214 4.350 0.000 0.000 0.196 332 E C 1.429 178.021 176.600 -0.013 0.000 0.996 332 E CA 0.780 57.168 56.400 -0.020 0.000 0.832 332 E CB 0.136 29.825 29.700 -0.019 0.000 0.756 332 E HN 0.399 nan 8.360 nan 0.000 0.491 333 L N 0.265 121.471 121.223 -0.028 0.000 2.667 333 L HA 0.089 4.429 4.340 0.000 0.000 0.232 333 L C 1.903 178.761 176.870 -0.020 0.000 1.138 333 L CA -0.105 54.724 54.840 -0.018 0.000 0.921 333 L CB 0.183 42.218 42.059 -0.041 0.000 1.180 333 L HN -0.064 nan 8.230 nan 0.000 0.487 334 K N 0.787 121.174 120.400 -0.022 0.000 2.211 334 K HA -0.170 4.150 4.320 0.000 0.000 0.204 334 K C 1.045 177.640 176.600 -0.009 0.000 1.047 334 K CA 1.531 57.805 56.287 -0.021 0.000 0.935 334 K CB 0.068 32.557 32.500 -0.019 0.000 0.728 334 K HN 0.161 nan 8.250 nan 0.000 0.452 335 D N -0.330 120.071 120.400 0.001 0.000 2.363 335 D HA 0.020 4.660 4.640 0.000 0.000 0.214 335 D C -0.453 175.858 176.300 0.019 0.000 1.093 335 D CA 0.131 54.136 54.000 0.008 0.000 0.837 335 D CB 0.407 41.212 40.800 0.008 0.000 0.948 335 D HN 0.095 nan 8.370 nan 0.000 0.507 336 S N 0.843 116.558 115.700 0.025 0.000 2.481 336 S HA 0.067 4.537 4.470 0.000 0.000 0.276 336 S C 1.292 175.920 174.600 0.048 0.000 1.247 336 S CA -0.357 57.873 58.200 0.050 0.000 1.053 336 S CB 0.820 64.065 63.200 0.074 0.000 0.925 336 S HN -0.016 nan 8.310 nan 0.000 0.491 337 K N 4.109 124.542 120.400 0.056 0.000 2.296 337 K HA 0.023 4.343 4.320 0.000 0.000 0.200 337 K C 1.597 178.240 176.600 0.071 0.000 1.048 337 K CA 1.167 57.483 56.287 0.049 0.000 0.966 337 K CB -0.258 32.266 32.500 0.041 0.000 0.754 337 K HN 0.877 nan 8.250 nan 0.000 0.466 338 I N -1.915 118.724 120.570 0.116 0.000 3.684 338 I HA 0.053 4.223 4.170 0.000 0.000 0.304 338 I C 0.179 176.428 176.117 0.220 0.000 1.278 338 I CA -0.105 61.300 61.300 0.174 0.000 1.272 338 I CB 0.260 38.391 38.000 0.218 0.000 1.029 338 I HN -0.313 nan 8.210 nan 0.000 0.458 339 V N 2.476 122.449 119.914 0.099 0.000 2.383 339 V HA 0.253 4.373 4.120 0.000 0.000 0.275 339 V C 1.323 177.367 176.094 -0.083 0.000 1.036 339 V CA -0.289 61.964 62.300 -0.079 0.000 0.889 339 V CB 1.320 33.060 31.823 -0.138 0.000 0.985 339 V HN 0.387 nan 8.190 nan 0.000 0.459 340 R N 3.057 123.483 120.500 -0.122 0.000 2.090 340 R HA 0.110 4.450 4.340 0.000 0.000 0.219 340 R C 0.111 176.355 176.300 -0.094 0.000 1.100 340 R CA 1.044 57.099 56.100 -0.074 0.000 0.991 340 R CB 0.355 30.628 30.300 -0.044 0.000 0.893 340 R HN 0.798 nan 8.270 nan 0.000 0.443 341 D N -1.398 118.914 120.400 -0.147 0.000 2.706 341 D HA 0.237 4.877 4.640 0.000 0.000 0.225 341 D C -1.884 174.317 176.300 -0.165 0.000 1.241 341 D CA -0.473 53.453 54.000 -0.122 0.000 0.784 341 D CB 2.406 43.160 40.800 -0.078 0.000 1.521 341 D HN -0.104 nan 8.370 nan 0.000 0.461 342 V N 3.307 123.143 119.914 -0.131 0.000 2.448 342 V HA 0.766 4.886 4.120 0.000 0.000 0.295 342 V C -0.115 175.930 176.094 -0.082 0.000 1.025 342 V CA -0.638 61.584 62.300 -0.129 0.000 0.859 342 V CB 1.433 33.170 31.823 -0.143 0.000 0.988 342 V HN 0.652 nan 8.190 nan 0.000 0.431 343 R N 2.904 123.370 120.500 -0.057 0.000 2.710 343 R HA 0.943 5.283 4.340 0.000 0.000 0.270 343 R C -0.364 175.939 176.300 0.004 0.000 1.021 343 R CA -0.711 55.376 56.100 -0.023 0.000 0.889 343 R CB 2.387 32.682 30.300 -0.009 0.000 1.243 343 R HN 1.065 nan 8.270 nan 0.000 0.464 344 G N 0.595 109.406 108.800 0.019 0.000 2.313 344 G HA2 0.304 4.264 3.960 0.000 0.000 0.296 344 G HA3 0.304 4.264 3.960 0.000 0.000 0.296 344 G C -2.033 172.885 174.900 0.031 0.000 1.356 344 G CA -0.931 44.193 45.100 0.040 0.000 0.833 344 G HN 0.594 nan 8.290 nan 0.000 0.552 345 K N -0.220 120.199 120.400 0.031 0.000 2.513 345 K HA 0.577 4.897 4.320 0.000 0.000 0.251 345 K C 0.936 177.548 176.600 0.020 0.000 0.939 345 K CA 0.498 56.779 56.287 -0.010 0.000 0.793 345 K CB 1.598 34.058 32.500 -0.067 0.000 1.241 345 K HN 2.220 nan 8.250 nan 0.000 0.431 346 G N 2.541 111.356 108.800 0.025 0.000 2.660 346 G HA2 -0.322 3.638 3.960 0.000 0.000 0.321 346 G HA3 -0.322 3.638 3.960 0.000 0.000 0.321 346 G C -0.029 174.908 174.900 0.062 0.000 1.246 346 G CA 0.388 45.522 45.100 0.056 0.000 1.000 346 G HN 0.469 nan 8.290 nan 0.000 0.550 347 L N 0.102 121.340 121.223 0.026 0.000 2.741 347 L HA 0.512 4.852 4.340 0.000 0.000 0.237 347 L C 0.559 177.423 176.870 -0.010 0.000 1.178 347 L CA -0.061 54.769 54.840 -0.017 0.000 0.973 347 L CB 0.390 42.389 42.059 -0.101 0.000 1.255 347 L HN 0.477 nan 8.230 nan 0.000 0.498 348 L N 0.312 121.554 121.223 0.032 0.000 2.314 348 L HA 0.410 4.750 4.340 0.000 0.000 0.275 348 L C -0.495 176.416 176.870 0.069 0.000 1.068 348 L CA -0.007 54.857 54.840 0.041 0.000 0.894 348 L CB 0.125 42.213 42.059 0.049 0.000 1.275 348 L HN 0.105 nan 8.230 nan 0.000 0.432 349 C N 2.773 122.129 119.300 0.093 0.000 2.848 349 C HA 1.016 5.476 4.460 0.000 0.000 0.317 349 C C 0.068 175.124 174.990 0.111 0.000 1.260 349 C CA -0.633 58.456 59.018 0.119 0.000 1.656 349 C CB 1.366 29.237 27.740 0.218 0.000 2.174 349 C HN 0.953 nan 8.230 nan 0.000 0.479 350 A N 1.037 123.903 122.820 0.076 0.000 2.605 350 A HA 0.821 5.141 4.320 0.000 0.000 0.294 350 A C -1.326 176.251 177.584 -0.011 0.000 1.062 350 A CA -0.427 51.645 52.037 0.059 0.000 0.682 350 A CB 0.887 19.919 19.000 0.053 0.000 1.278 350 A HN 1.113 nan 8.150 nan 0.000 0.410 351 I N -1.027 119.518 120.570 -0.041 0.000 2.436 351 I HA 0.712 4.882 4.170 0.000 0.000 0.289 351 I C -0.349 175.579 176.117 -0.315 0.000 1.010 351 I CA -0.429 60.729 61.300 -0.236 0.000 1.098 351 I CB 1.842 39.630 38.000 -0.352 0.000 1.266 351 I HN 0.804 nan 8.210 nan 0.000 0.434 352 E N 5.315 125.313 120.200 -0.336 0.000 2.191 352 E HA 0.538 4.888 4.350 0.000 0.000 0.278 352 E C -1.787 174.585 176.600 -0.380 0.000 0.972 352 E CA -0.612 55.662 56.400 -0.211 0.000 0.804 352 E CB 1.484 31.134 29.700 -0.082 0.000 1.110 352 E HN 0.571 nan 8.360 nan 0.000 0.394 353 F N 1.949 121.898 119.950 -0.000 0.000 2.556 353 F HA 0.364 4.891 4.527 0.000 0.000 0.327 353 F C 0.382 176.181 175.800 -0.002 0.000 1.059 353 F CA -0.985 57.010 58.000 -0.008 0.000 0.953 353 F CB 1.491 40.473 39.000 -0.029 0.000 1.227 353 F HN 0.242 nan 8.300 nan 0.000 0.478 354 K N 1.890 122.415 120.400 0.210 0.000 2.110 354 K HA 0.020 4.340 4.320 0.000 0.000 0.260 354 K C 1.112 177.778 176.600 0.109 0.000 1.126 354 K CA 0.008 56.367 56.287 0.119 0.000 1.005 354 K CB -0.197 32.355 32.500 0.087 0.000 1.336 354 K HN 0.617 nan 8.250 nan 0.000 0.369 355 N N 2.346 121.104 118.700 0.097 0.000 2.171 355 N HA -0.291 4.449 4.740 0.000 0.000 0.200 355 N C 0.491 176.029 175.510 0.046 0.000 0.991 355 N CA 2.009 55.098 53.050 0.066 0.000 0.906 355 N CB 0.256 38.779 38.487 0.059 0.000 1.060 355 N HN 0.475 nan 8.380 nan 0.000 0.510 356 E N 0.048 120.274 120.200 0.044 0.000 2.418 356 E HA -0.006 4.344 4.350 0.000 0.000 0.197 356 E C 1.542 178.164 176.600 0.036 0.000 1.026 356 E CA 0.495 56.916 56.400 0.035 0.000 0.862 356 E CB 0.026 29.744 29.700 0.030 0.000 0.799 356 E HN 0.497 nan 8.360 nan 0.000 0.518 357 L N -0.786 120.465 121.223 0.046 0.000 2.547 357 L HA 0.301 4.641 4.340 0.000 0.000 0.218 357 L C 0.219 177.121 176.870 0.052 0.000 1.048 357 L CA -0.122 54.748 54.840 0.049 0.000 0.859 357 L CB 0.875 42.970 42.059 0.061 0.000 1.128 357 L HN -0.007 nan 8.230 nan 0.000 0.483 358 V N 0.395 120.334 119.914 0.041 0.000 2.760 358 V HA 0.367 4.487 4.120 0.000 0.000 0.309 358 V C -1.071 174.996 176.094 -0.045 0.000 1.077 358 V CA -0.791 61.517 62.300 0.013 0.000 0.910 358 V CB 2.303 34.115 31.823 -0.018 0.000 1.008 358 V HN 0.162 nan 8.190 nan 0.000 0.424 359 N N 4.954 123.624 118.700 -0.049 0.000 2.402 359 N HA 0.112 4.852 4.740 0.000 0.000 0.259 359 N C 0.758 176.125 175.510 -0.238 0.000 1.167 359 N CA 0.300 53.301 53.050 -0.081 0.000 0.949 359 N CB 1.485 39.968 38.487 -0.007 0.000 1.212 359 N HN 0.489 nan 8.380 nan 0.000 0.493 360 V N 4.132 123.911 119.914 -0.225 0.000 2.626 360 V HA -0.195 3.925 4.120 0.000 0.000 0.252 360 V C 2.161 178.094 176.094 -0.269 0.000 1.067 360 V CA 0.859 62.961 62.300 -0.331 0.000 1.081 360 V CB -0.530 31.197 31.823 -0.160 0.000 0.686 360 V HN 0.575 nan 8.190 nan 0.000 0.468 361 L N 0.437 121.568 121.223 -0.153 0.000 2.093 361 L HA -0.138 4.202 4.340 0.000 0.000 0.208 361 L C 2.030 178.832 176.870 -0.114 0.000 1.085 361 L CA 1.996 56.776 54.840 -0.100 0.000 0.755 361 L CB -0.801 41.231 42.059 -0.045 0.000 0.904 361 L HN 0.286 nan 8.230 nan 0.000 0.435 362 D N -0.381 119.943 120.400 -0.127 0.000 2.178 362 D HA -0.150 4.490 4.640 0.000 0.000 0.202 362 D C 2.334 178.520 176.300 -0.191 0.000 0.974 362 D CA 1.537 55.511 54.000 -0.044 0.000 0.841 362 D CB -0.057 40.824 40.800 0.135 0.000 0.953 362 D HN 0.439 nan 8.370 nan 0.000 0.478 363 I N 0.576 120.755 120.570 -0.652 0.000 2.142 363 I HA -0.305 3.865 4.170 0.000 0.000 0.240 363 I C 2.474 178.429 176.117 -0.271 0.000 1.078 363 I CA 0.755 61.606 61.300 -0.748 0.000 1.343 363 I CB -0.447 36.945 38.000 -1.013 0.000 1.046 363 I HN 0.069 nan 8.210 nan 0.000 0.405 364 C N 0.947 120.124 119.300 -0.205 0.000 2.398 364 C HA -0.189 4.271 4.460 0.000 0.000 0.276 364 C C 2.778 177.740 174.990 -0.046 0.000 1.222 364 C CA 0.882 59.846 59.018 -0.091 0.000 1.746 364 C CB -1.157 26.544 27.740 -0.066 0.000 2.039 364 C HN 0.462 nan 8.230 nan 0.000 0.470 365 L N 0.340 121.543 121.223 -0.033 0.000 2.156 365 L HA -0.103 4.237 4.340 0.000 0.000 0.208 365 L C 2.547 179.429 176.870 0.020 0.000 1.095 365 L CA 1.253 56.093 54.840 0.000 0.000 0.770 365 L CB -0.563 41.503 42.059 0.012 0.000 0.914 365 L HN 0.260 nan 8.230 nan 0.000 0.439 366 K N 0.375 120.802 120.400 0.045 0.000 2.062 366 K HA -0.137 4.183 4.320 0.000 0.000 0.205 366 K C 1.963 178.576 176.600 0.021 0.000 1.051 366 K CA 1.076 57.383 56.287 0.034 0.000 0.941 366 K CB -0.258 32.332 32.500 0.150 0.000 0.719 366 K HN -0.072 nan 8.250 nan 0.000 0.440 367 L N 1.981 123.218 121.223 0.024 0.000 1.997 367 L HA -0.245 4.095 4.340 0.000 0.000 0.216 367 L C 2.333 179.231 176.870 0.048 0.000 1.074 367 L CA 1.934 56.783 54.840 0.015 0.000 0.763 367 L CB -1.070 40.983 42.059 -0.010 0.000 0.890 367 L HN 0.318 nan 8.230 nan 0.000 0.434 368 K N 0.073 120.504 120.400 0.053 0.000 2.032 368 K HA -0.230 4.090 4.320 0.000 0.000 0.209 368 K C 1.918 178.643 176.600 0.209 0.000 1.048 368 K CA 1.916 58.273 56.287 0.117 0.000 0.927 368 K CB -0.147 32.367 32.500 0.024 0.000 0.712 368 K HN 0.468 nan 8.250 nan 0.000 0.441 369 E N 0.200 120.462 120.200 0.102 0.000 2.118 369 E HA -0.154 4.196 4.350 0.000 0.000 0.195 369 E C 1.384 178.003 176.600 0.032 0.000 0.992 369 E CA 1.303 57.742 56.400 0.064 0.000 0.804 369 E CB -0.141 29.555 29.700 -0.008 0.000 0.741 369 E HN 0.498 nan 8.360 nan 0.000 0.458 370 N N -0.790 117.926 118.700 0.027 0.000 2.449 370 N HA 0.032 4.772 4.740 0.000 0.000 0.191 370 N C 0.488 176.019 175.510 0.035 0.000 1.161 370 N CA 0.217 53.273 53.050 0.009 0.000 0.863 370 N CB 0.780 39.267 38.487 0.000 0.000 0.980 370 N HN 0.203 nan 8.380 nan 0.000 0.458 371 G N 0.989 109.831 108.800 0.070 0.000 2.144 371 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 371 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 371 G C -0.309 174.749 174.900 0.263 0.000 0.988 371 G CA -0.361 44.784 45.100 0.076 0.000 0.659 371 G HN 0.293 nan 8.290 nan 0.000 0.522 372 L N 1.416 122.780 121.223 0.235 0.000 2.406 372 L HA 0.792 5.132 4.340 0.000 0.000 0.272 372 L C 0.098 177.039 176.870 0.118 0.000 0.980 372 L CA -1.483 53.453 54.840 0.160 0.000 0.831 372 L CB 1.318 43.320 42.059 -0.095 0.000 1.253 372 L HN 0.314 nan 8.230 nan 0.000 0.406 373 I N 1.709 122.352 120.570 0.121 0.000 2.377 373 I HA 0.776 4.946 4.170 0.000 0.000 0.293 373 I C -0.592 175.553 176.117 0.046 0.000 0.987 373 I CA 0.034 61.342 61.300 0.013 0.000 1.185 373 I CB 1.838 39.757 38.000 -0.136 0.000 1.341 373 I HN 0.541 nan 8.210 nan 0.000 0.455 374 T N 3.236 117.799 114.554 0.014 0.000 2.654 374 T HA 0.645 4.995 4.350 0.000 0.000 0.289 374 T C -0.862 173.830 174.700 -0.014 0.000 1.062 374 T CA -0.965 61.147 62.100 0.020 0.000 1.041 374 T CB 1.659 70.572 68.868 0.075 0.000 1.417 374 T HN 0.685 nan 8.240 nan 0.000 0.510 375 R N 1.640 122.136 120.500 -0.008 0.000 2.686 375 R HA 0.515 4.855 4.340 0.000 0.000 0.283 375 R C -1.617 174.705 176.300 0.037 0.000 0.978 375 R CA -0.739 55.368 56.100 0.011 0.000 0.897 375 R CB 1.081 31.400 30.300 0.030 0.000 1.192 375 R HN 0.894 nan 8.270 nan 0.000 0.457 376 D N 2.563 122.981 120.400 0.031 0.000 2.229 376 D HA 0.358 4.998 4.640 0.000 0.000 0.249 376 D C -0.733 175.582 176.300 0.024 0.000 1.027 376 D CA -0.456 53.569 54.000 0.042 0.000 0.923 376 D CB 1.680 42.494 40.800 0.024 0.000 1.174 376 D HN 0.193 nan 8.370 nan 0.000 0.443 377 V N 0.551 120.482 119.914 0.028 0.000 2.483 377 V HA 0.244 4.364 4.120 0.000 0.000 0.295 377 V C -0.170 175.921 176.094 -0.006 0.000 1.035 377 V CA -0.907 61.349 62.300 -0.074 0.000 0.896 377 V CB 0.423 32.222 31.823 -0.040 0.000 0.986 377 V HN 0.838 nan 8.190 nan 0.000 0.447 378 H N 0.690 119.785 119.070 0.042 0.000 2.655 378 H HA -0.218 4.338 4.556 0.000 0.000 0.313 378 H C 0.818 176.165 175.328 0.033 0.000 1.141 378 H CA 0.751 56.819 56.048 0.033 0.000 1.138 378 H CB -1.542 28.238 29.762 0.029 0.000 1.446 378 H HN 1.066 nan 8.280 nan 0.000 0.415 379 D N -0.621 119.832 120.400 0.089 0.000 2.818 379 D HA -0.270 4.370 4.640 0.000 0.000 0.222 379 D C 1.097 177.448 176.300 0.084 0.000 1.182 379 D CA 1.842 55.877 54.000 0.059 0.000 0.612 379 D CB 0.015 40.836 40.800 0.035 0.000 1.040 379 D HN 0.716 nan 8.370 nan 0.000 0.412 380 K N -1.929 118.550 120.400 0.131 0.000 2.412 380 K HA 0.126 4.446 4.320 0.000 0.000 0.201 380 K C 0.108 176.841 176.600 0.221 0.000 1.275 380 K CA 0.268 56.652 56.287 0.161 0.000 0.910 380 K CB 0.903 33.487 32.500 0.139 0.000 1.346 380 K HN -0.031 nan 8.250 nan 0.000 0.490 381 T N 1.822 116.489 114.554 0.188 0.000 2.824 381 T HA 0.495 4.845 4.350 0.000 0.000 0.282 381 T C -0.424 174.380 174.700 0.173 0.000 0.993 381 T CA -0.489 61.717 62.100 0.176 0.000 0.967 381 T CB 1.705 70.648 68.868 0.126 0.000 0.960 381 T HN -0.012 nan 8.240 nan 0.000 0.441 382 I N 3.237 123.937 120.570 0.216 0.000 2.359 382 I HA 0.372 4.542 4.170 0.000 0.000 0.294 382 I C 0.631 176.834 176.117 0.143 0.000 0.987 382 I CA -0.895 60.514 61.300 0.181 0.000 1.225 382 I CB 1.193 39.342 38.000 0.248 0.000 1.366 382 I HN 0.362 nan 8.210 nan 0.000 0.466 383 R N 6.806 127.377 120.500 0.118 0.000 2.491 383 R HA 0.447 4.787 4.340 0.000 0.000 0.283 383 R C -1.050 175.353 176.300 0.171 0.000 1.072 383 R CA -0.278 55.889 56.100 0.111 0.000 1.048 383 R CB 0.444 30.781 30.300 0.061 0.000 0.983 383 R HN 0.514 nan 8.270 nan 0.000 0.450 384 L N 2.620 123.962 121.223 0.198 0.000 2.366 384 L HA 0.286 4.626 4.340 0.000 0.000 0.266 384 L C 0.019 176.949 176.870 0.100 0.000 1.010 384 L CA -0.367 54.684 54.840 0.351 0.000 0.879 384 L CB 1.796 44.149 42.059 0.490 0.000 1.228 384 L HN 0.647 nan 8.230 nan 0.000 0.439 385 T N 3.016 117.514 114.554 -0.093 0.000 3.296 385 T HA 0.358 4.708 4.350 0.000 0.000 0.333 385 T C -2.767 171.686 174.700 -0.411 0.000 1.280 385 T CA -1.251 60.716 62.100 -0.222 0.000 1.558 385 T CB 0.834 69.640 68.868 -0.102 0.000 0.929 385 T HN 0.199 nan 8.240 nan 0.000 0.596 386 P HA 0.479 nan 4.420 nan 0.000 0.278 386 P C -2.867 174.200 177.300 -0.389 0.000 1.258 386 P CA -1.838 60.819 63.100 -0.737 0.000 0.811 386 P CB 0.144 31.114 31.700 -1.218 0.000 1.063 387 P HA 0.112 nan 4.420 nan 0.000 0.268 387 P C 0.886 178.082 177.300 -0.173 0.000 1.208 387 P CA 0.234 63.222 63.100 -0.187 0.000 0.777 387 P CB 0.206 31.823 31.700 -0.140 0.000 0.875 388 L N 1.221 122.372 121.223 -0.120 0.000 2.552 388 L HA -0.032 4.308 4.340 0.000 0.000 0.227 388 L C 1.596 178.423 176.870 -0.072 0.000 1.146 388 L CA 0.700 55.481 54.840 -0.098 0.000 0.858 388 L CB -0.780 41.239 42.059 -0.067 0.000 0.969 388 L HN 0.497 nan 8.230 nan 0.000 0.451 389 C N -1.887 117.377 119.300 -0.060 0.000 2.625 389 C HA 0.339 4.799 4.460 0.000 0.000 0.285 389 C C 1.126 176.088 174.990 -0.048 0.000 1.279 389 C CA -1.324 57.675 59.018 -0.031 0.000 1.698 389 C CB -1.779 25.963 27.740 0.003 0.000 1.821 389 C HN 0.327 nan 8.230 nan 0.000 0.600 390 I N 3.337 123.854 120.570 -0.088 0.000 2.754 390 I HA 0.262 4.432 4.170 0.000 0.000 0.285 390 I C 1.075 177.157 176.117 -0.059 0.000 1.166 390 I CA 0.674 61.919 61.300 -0.092 0.000 1.417 390 I CB 1.277 39.174 38.000 -0.171 0.000 1.382 390 I HN 0.564 nan 8.210 nan 0.000 0.588 391 T N 2.809 117.351 114.554 -0.020 0.000 2.897 391 T HA 0.249 4.599 4.350 0.000 0.000 0.278 391 T C 0.914 175.607 174.700 -0.011 0.000 0.981 391 T CA -0.629 61.469 62.100 -0.002 0.000 0.973 391 T CB 1.415 70.302 68.868 0.032 0.000 1.092 391 T HN 0.726 nan 8.240 nan 0.000 0.543 392 K N 0.303 120.707 120.400 0.006 0.000 2.097 392 K HA -0.143 4.177 4.320 0.000 0.000 0.206 392 K C 2.135 178.754 176.600 0.030 0.000 1.049 392 K CA 1.580 57.876 56.287 0.016 0.000 0.933 392 K CB -0.087 32.431 32.500 0.030 0.000 0.717 392 K HN 0.754 nan 8.250 nan 0.000 0.442 393 E N 0.622 120.849 120.200 0.044 0.000 2.072 393 E HA -0.233 4.117 4.350 0.000 0.000 0.191 393 E C 1.947 178.590 176.600 0.072 0.000 0.985 393 E CA 1.192 57.629 56.400 0.062 0.000 0.801 393 E CB -0.385 29.358 29.700 0.072 0.000 0.750 393 E HN 0.482 nan 8.360 nan 0.000 0.452 394 Q N 0.112 119.962 119.800 0.083 0.000 2.084 394 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 394 Q C 2.236 178.188 176.000 -0.081 0.000 0.978 394 Q CA 0.861 56.723 55.803 0.097 0.000 0.844 394 Q CB -0.091 28.766 28.738 0.199 0.000 0.898 394 Q HN 0.123 nan 8.270 nan 0.000 0.426 395 L N 1.331 122.502 121.223 -0.086 0.000 2.042 395 L HA -0.225 4.115 4.340 0.000 0.000 0.210 395 L C 1.703 178.597 176.870 0.041 0.000 1.076 395 L CA 1.797 56.559 54.840 -0.129 0.000 0.749 395 L CB -0.888 41.055 42.059 -0.192 0.000 0.893 395 L HN 0.222 nan 8.230 nan 0.000 0.432 396 D N -0.883 119.553 120.400 0.059 0.000 2.117 396 D HA -0.217 4.423 4.640 0.000 0.000 0.197 396 D C 2.115 178.445 176.300 0.050 0.000 0.987 396 D CA 1.164 55.213 54.000 0.082 0.000 0.829 396 D CB 0.072 40.914 40.800 0.069 0.000 0.961 396 D HN 0.467 nan 8.370 nan 0.000 0.460 397 E N -0.006 120.206 120.200 0.020 0.000 2.077 397 E HA -0.149 4.201 4.350 0.000 0.000 0.193 397 E C 1.987 178.540 176.600 -0.078 0.000 0.989 397 E CA 0.866 57.271 56.400 0.008 0.000 0.800 397 E CB 0.050 29.795 29.700 0.075 0.000 0.746 397 E HN 0.185 nan 8.360 nan 0.000 0.452 398 C N 0.376 119.549 119.300 -0.211 0.000 2.440 398 C HA -0.068 4.392 4.460 0.000 0.000 0.278 398 C C 2.752 177.691 174.990 -0.085 0.000 1.295 398 C CA 1.235 60.067 59.018 -0.310 0.000 1.738 398 C CB -1.042 26.433 27.740 -0.441 0.000 1.987 398 C HN 0.553 nan 8.230 nan 0.000 0.492 399 T N 0.741 115.347 114.554 0.088 0.000 2.720 399 T HA -0.155 4.195 4.350 0.000 0.000 0.268 399 T C 1.711 176.436 174.700 0.041 0.000 1.037 399 T CA 1.384 63.559 62.100 0.125 0.000 1.144 399 T CB -0.258 68.708 68.868 0.164 0.000 0.864 399 T HN 0.507 nan 8.240 nan 0.000 0.444 400 E N 0.718 120.936 120.200 0.028 0.000 2.150 400 E HA 0.034 4.384 4.350 0.000 0.000 0.193 400 E C 2.176 178.785 176.600 0.015 0.000 0.985 400 E CA 0.562 56.977 56.400 0.024 0.000 0.814 400 E CB -0.376 29.342 29.700 0.029 0.000 0.752 400 E HN 0.530 nan 8.360 nan 0.000 0.466 401 I N 0.346 120.908 120.570 -0.013 0.000 2.202 401 I HA -0.231 3.939 4.170 0.000 0.000 0.242 401 I C 2.265 178.377 176.117 -0.008 0.000 1.091 401 I CA 0.771 62.060 61.300 -0.018 0.000 1.368 401 I CB -0.170 37.798 38.000 -0.053 0.000 1.058 401 I HN 0.031 nan 8.210 nan 0.000 0.410 402 I N -0.084 120.471 120.570 -0.025 0.000 2.179 402 I HA -0.257 3.913 4.170 0.000 0.000 0.242 402 I C 2.482 178.639 176.117 0.066 0.000 1.088 402 I CA 1.208 62.517 61.300 0.014 0.000 1.357 402 I CB -0.336 37.668 38.000 0.008 0.000 1.051 402 I HN -0.007 nan 8.210 nan 0.000 0.409 403 V N 1.813 121.758 119.914 0.052 0.000 2.295 403 V HA -0.311 3.809 4.120 0.000 0.000 0.246 403 V C 2.513 178.661 176.094 0.090 0.000 1.049 403 V CA 2.394 64.733 62.300 0.066 0.000 1.024 403 V CB -0.983 30.864 31.823 0.041 0.000 0.648 403 V HN 0.560 nan 8.190 nan 0.000 0.447 404 K N 0.061 120.506 120.400 0.076 0.000 2.148 404 K HA -0.161 4.159 4.320 0.000 0.000 0.204 404 K C 1.960 178.640 176.600 0.134 0.000 1.050 404 K CA 1.985 58.325 56.287 0.088 0.000 0.942 404 K CB -0.711 31.824 32.500 0.059 0.000 0.724 404 K HN 0.413 nan 8.250 nan 0.000 0.446 405 T N 1.227 115.862 114.554 0.134 0.000 2.737 405 T HA -0.079 4.271 4.350 0.000 0.000 0.265 405 T C 2.028 176.943 174.700 0.359 0.000 1.038 405 T CA 1.429 63.651 62.100 0.204 0.000 1.144 405 T CB -0.235 68.716 68.868 0.140 0.000 0.866 405 T HN 0.046 nan 8.240 nan 0.000 0.434 406 V N 1.522 121.603 119.914 0.278 0.000 2.343 406 V HA -0.178 3.942 4.120 0.000 0.000 0.247 406 V C 2.440 178.718 176.094 0.306 0.000 1.051 406 V CA 1.594 64.084 62.300 0.317 0.000 1.036 406 V CB -0.498 31.500 31.823 0.293 0.000 0.654 406 V HN 0.464 nan 8.190 nan 0.000 0.451 407 K N -0.791 119.742 120.400 0.222 0.000 2.147 407 K HA -0.192 4.128 4.320 0.000 0.000 0.205 407 K C 2.027 178.713 176.600 0.144 0.000 1.049 407 K CA 1.683 58.064 56.287 0.157 0.000 0.936 407 K CB -0.328 32.238 32.500 0.111 0.000 0.722 407 K HN 0.494 nan 8.250 nan 0.000 0.446 408 F N 0.283 120.247 119.950 0.023 0.000 2.216 408 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 408 F C 1.225 176.861 175.800 -0.274 0.000 1.085 408 F CA 1.358 59.270 58.000 -0.147 0.000 1.326 408 F CB 0.044 38.899 39.000 -0.241 0.000 1.027 408 F HN -0.107 nan 8.300 nan 0.000 0.497 409 F N -0.268 119.747 119.950 0.108 0.000 2.765 409 F HA 0.134 4.661 4.527 -0.000 0.000 0.302 409 F C 0.878 176.666 175.800 -0.021 0.000 1.111 409 F CA -0.229 57.778 58.000 0.011 0.000 1.359 409 F CB -0.423 38.608 39.000 0.053 0.000 1.097 409 F HN -0.102 nan 8.300 nan 0.000 0.577 410 D N 0.000 120.469 120.400 0.115 0.000 6.856 410 D HA 0.000 4.640 4.640 0.000 0.000 0.175 410 D CA 0.000 54.050 54.000 0.084 0.000 0.868 410 D CB 0.000 40.857 40.800 0.095 0.000 0.688 410 D HN 0.000 nan 8.370 nan 0.000 0.683