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 1zag_1_B DATA FIRST_RESID 5 DATA SEQUENCE DGRYSLTYIY TGLSKHVEDV PAFQALGSLN DLQFFRYNSK DRKSQPMGLW DATA SEQUENCE RQVEGMEDWK QDSQLQKARE DIFMETLKDI VEYYNDSNGS HVLQGRFGcE DATA SEQUENCE IENNRSSGAF WKYYYDGKDY IEFNKEIPAW VPFDPAAQIT KQKWEAEPVY DATA SEQUENCE VQRAKAYLEE EcPATLRKYL KYSKNILDRQ DPPSVVVTSH QAPGEKKKLK DATA SEQUENCE cLAYDFYPGK IDVHWTRAGE VQEPELRGDV LHNGNGTYQS WVVVAVPPQD DATA SEQUENCE TAPYScHVQH SSLAQPLVVP WEAS 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.388 176.300 0.146 0.000 2.045 5 D CA 0.000 54.092 54.000 0.153 0.000 0.868 5 D CB 0.000 40.916 40.800 0.193 0.000 0.688 6 G N 1.345 110.179 108.800 0.058 0.000 2.819 6 G HA2 -0.264 3.696 3.960 0.000 0.000 0.682 6 G HA3 -0.264 3.696 3.960 0.000 0.000 0.682 6 G C -0.344 174.457 174.900 -0.165 0.000 1.481 6 G CA -0.275 44.791 45.100 -0.056 0.000 0.904 6 G HN 0.292 nan 8.290 nan 0.000 0.563 7 R N -0.515 119.856 120.500 -0.214 0.000 2.678 7 R HA 0.333 4.673 4.340 0.000 0.000 0.264 7 R C -0.688 175.296 176.300 -0.525 0.000 0.995 7 R CA 0.860 56.831 56.100 -0.216 0.000 1.098 7 R CB 0.019 30.238 30.300 -0.134 0.000 0.949 7 R HN 0.561 nan 8.270 nan 0.000 0.422 8 Y N -0.565 119.776 120.300 0.069 0.000 2.521 8 Y HA 0.181 4.731 4.550 0.000 0.000 0.328 8 Y C -0.616 175.336 175.900 0.085 0.000 1.151 8 Y CA -0.726 57.426 58.100 0.086 0.000 1.054 8 Y CB 2.223 40.733 38.460 0.084 0.000 1.338 8 Y HN 0.686 nan 8.280 nan 0.000 0.453 9 S N 2.325 118.179 115.700 0.257 0.000 2.549 9 S HA 0.811 5.281 4.470 0.000 0.000 0.280 9 S C -2.143 172.555 174.600 0.164 0.000 1.109 9 S CA -0.748 57.566 58.200 0.190 0.000 0.905 9 S CB 2.128 65.425 63.200 0.162 0.000 1.081 9 S HN 0.609 nan 8.310 nan 0.000 0.477 10 L N 2.246 123.547 121.223 0.128 0.000 2.325 10 L HA 0.804 5.144 4.340 0.000 0.000 0.281 10 L C -0.836 176.039 176.870 0.008 0.000 1.004 10 L CA 0.343 55.218 54.840 0.059 0.000 0.823 10 L CB 1.491 43.582 42.059 0.053 0.000 1.236 10 L HN 0.973 nan 8.230 nan 0.000 0.415 11 T N 4.396 118.875 114.554 -0.125 0.000 2.893 11 T HA 0.610 4.960 4.350 0.000 0.000 0.293 11 T C -1.398 173.019 174.700 -0.472 0.000 1.027 11 T CA -0.257 61.761 62.100 -0.138 0.000 0.988 11 T CB 1.091 69.994 68.868 0.059 0.000 1.043 11 T HN 0.317 nan 8.240 nan 0.000 0.461 12 Y N 1.225 121.268 120.300 -0.429 0.000 2.462 12 Y HA 0.718 5.268 4.550 0.000 0.000 0.346 12 Y C -0.118 175.393 175.900 -0.649 0.000 0.976 12 Y CA -1.259 56.453 58.100 -0.647 0.000 1.044 12 Y CB 1.634 39.349 38.460 -1.240 0.000 1.230 12 Y HN 0.437 nan 8.280 nan 0.000 0.455 13 I N 3.727 124.156 120.570 -0.236 0.000 2.500 13 I HA 0.266 4.436 4.170 0.000 0.000 0.286 13 I C -1.517 174.606 176.117 0.009 0.000 1.063 13 I CA -0.868 60.352 61.300 -0.133 0.000 1.062 13 I CB 1.251 39.200 38.000 -0.085 0.000 1.223 13 I HN 0.443 nan 8.210 nan 0.000 0.435 14 Y N 3.629 123.811 120.300 -0.196 0.000 2.360 14 Y HA 0.561 5.111 4.550 0.000 0.000 0.337 14 Y C 0.312 175.960 175.900 -0.421 0.000 1.039 14 Y CA -1.572 56.217 58.100 -0.518 0.000 1.109 14 Y CB 2.191 40.257 38.460 -0.658 0.000 1.201 14 Y HN 0.358 nan 8.280 nan 0.000 0.458 15 T N 2.243 116.565 114.554 -0.388 0.000 2.881 15 T HA 0.649 4.999 4.350 0.000 0.000 0.291 15 T C -0.001 174.728 174.700 0.050 0.000 0.990 15 T CA -0.847 61.234 62.100 -0.031 0.000 0.976 15 T CB 1.498 70.337 68.868 -0.048 0.000 0.970 15 T HN 0.835 nan 8.240 nan 0.000 0.438 16 G N 2.287 111.394 108.800 0.512 0.000 2.495 16 G HA2 0.717 4.677 3.960 0.000 0.000 0.318 16 G HA3 0.717 4.677 3.960 0.000 0.000 0.318 16 G C -1.204 173.925 174.900 0.381 0.000 1.257 16 G CA -0.765 44.673 45.100 0.564 0.000 0.962 16 G HN 0.689 nan 8.290 nan 0.000 0.483 17 L N 1.918 123.319 121.223 0.296 0.000 2.333 17 L HA 0.279 4.619 4.340 0.000 0.000 0.280 17 L C 1.612 178.636 176.870 0.255 0.000 1.004 17 L CA -0.846 54.139 54.840 0.242 0.000 0.820 17 L CB 2.188 44.370 42.059 0.205 0.000 1.247 17 L HN 0.737 nan 8.230 nan 0.000 0.416 18 S N 1.644 117.477 115.700 0.221 0.000 2.402 18 S HA 0.002 4.472 4.470 0.000 0.000 0.229 18 S C 0.655 175.341 174.600 0.142 0.000 1.021 18 S CA 0.658 58.977 58.200 0.198 0.000 0.974 18 S CB 0.024 63.360 63.200 0.226 0.000 0.800 18 S HN 0.610 nan 8.310 nan 0.000 0.484 19 K N 1.409 121.872 120.400 0.105 0.000 2.541 19 K HA 0.411 4.731 4.320 0.000 0.000 0.250 19 K C -1.549 175.084 176.600 0.054 0.000 0.950 19 K CA -0.549 55.752 56.287 0.023 0.000 0.805 19 K CB 1.668 34.158 32.500 -0.016 0.000 1.166 19 K HN 0.674 nan 8.250 nan 0.000 0.430 20 H N -1.128 117.962 119.070 0.034 0.000 2.895 20 H HA 0.497 5.053 4.556 0.000 0.000 0.373 20 H C -0.246 175.092 175.328 0.016 0.000 1.174 20 H CA -1.130 54.934 56.048 0.026 0.000 1.144 20 H CB 0.805 30.590 29.762 0.040 0.000 1.793 20 H HN 0.204 nan 8.280 nan 0.000 0.551 21 V N 0.313 120.291 119.914 0.107 0.000 3.051 21 V HA 0.074 4.194 4.120 0.000 0.000 0.306 21 V C 1.631 177.830 176.094 0.176 0.000 1.083 21 V CA -0.010 62.322 62.300 0.053 0.000 1.104 21 V CB 1.215 33.066 31.823 0.047 0.000 1.027 21 V HN 1.142 nan 8.190 nan 0.000 0.483 22 E N 1.870 122.118 120.200 0.080 0.000 2.082 22 E HA -0.331 4.019 4.350 0.000 0.000 0.215 22 E C 1.535 178.230 176.600 0.159 0.000 1.048 22 E CA 2.458 58.933 56.400 0.125 0.000 0.869 22 E CB -0.148 29.585 29.700 0.055 0.000 0.773 22 E HN 1.083 nan 8.360 nan 0.000 0.466 23 D N -0.201 120.251 120.400 0.087 0.000 2.378 23 D HA -0.048 4.592 4.640 0.000 0.000 0.227 23 D C 0.253 176.566 176.300 0.021 0.000 1.012 23 D CA 0.123 54.148 54.000 0.042 0.000 0.905 23 D CB 0.011 40.822 40.800 0.018 0.000 0.895 23 D HN -0.041 nan 8.370 nan 0.000 0.532 24 V N 3.015 122.964 119.914 0.059 0.000 2.350 24 V HA 0.264 4.384 4.120 0.000 0.000 0.276 24 V C -2.106 173.879 176.094 -0.182 0.000 1.028 24 V CA -1.714 60.580 62.300 -0.010 0.000 0.860 24 V CB 1.598 33.453 31.823 0.053 0.000 0.990 24 V HN 0.037 nan 8.190 nan 0.000 0.453 25 P HA 0.127 nan 4.420 nan 0.000 0.271 25 P C 0.538 177.609 177.300 -0.381 0.000 1.216 25 P CA -0.036 62.876 63.100 -0.314 0.000 0.771 25 P CB 1.493 33.087 31.700 -0.177 0.000 0.864 26 A N 4.069 126.568 122.820 -0.534 0.000 1.902 26 A HA -0.110 4.210 4.320 0.000 0.000 0.217 26 A C 0.799 178.445 177.584 0.103 0.000 1.181 26 A CA 1.242 53.164 52.037 -0.192 0.000 0.623 26 A CB -0.796 18.221 19.000 0.027 0.000 0.818 26 A HN 0.589 nan 8.150 nan 0.000 0.443 27 F N -0.280 119.633 119.950 -0.060 0.000 2.495 27 F HA 0.567 5.094 4.527 0.000 0.000 0.327 27 F C -0.430 175.335 175.800 -0.058 0.000 1.103 27 F CA -0.807 57.181 58.000 -0.020 0.000 0.949 27 F CB 1.465 40.475 39.000 0.016 0.000 1.142 27 F HN 0.144 nan 8.300 nan 0.000 0.457 28 Q N 4.428 123.754 119.800 -0.791 0.000 2.305 28 Q HA 0.728 5.068 4.340 0.000 0.000 0.271 28 Q C -1.566 173.949 176.000 -0.809 0.000 1.046 28 Q CA -1.182 54.273 55.803 -0.580 0.000 0.798 28 Q CB 2.370 30.915 28.738 -0.322 0.000 1.286 28 Q HN 0.809 nan 8.270 nan 0.000 0.435 29 A N 2.470 124.998 122.820 -0.486 0.000 2.386 29 A HA 0.886 5.207 4.320 0.000 0.000 0.311 29 A C -1.371 175.997 177.584 -0.360 0.000 1.068 29 A CA -0.543 51.315 52.037 -0.298 0.000 0.743 29 A CB 1.007 19.919 19.000 -0.147 0.000 1.258 29 A HN 0.519 nan 8.150 nan 0.000 0.429 30 L N -0.622 120.402 121.223 -0.331 0.000 2.513 30 L HA 0.938 5.278 4.340 0.000 0.000 0.261 30 L C -0.287 176.294 176.870 -0.481 0.000 0.945 30 L CA -0.354 54.101 54.840 -0.642 0.000 0.848 30 L CB 1.409 43.192 42.059 -0.461 0.000 1.334 30 L HN 0.966 nan 8.230 nan 0.000 0.407 31 G N 0.735 109.090 108.800 -0.743 0.000 2.481 31 G HA2 0.784 4.744 3.960 0.000 0.000 0.315 31 G HA3 0.784 4.744 3.960 0.000 0.000 0.315 31 G C -1.299 173.126 174.900 -0.791 0.000 1.231 31 G CA -0.702 44.031 45.100 -0.612 0.000 0.968 31 G HN 0.744 nan 8.290 nan 0.000 0.482 32 S N -0.451 115.066 115.700 -0.306 0.000 2.569 32 S HA 0.606 5.076 4.470 0.000 0.000 0.280 32 S C -0.906 173.827 174.600 0.223 0.000 1.111 32 S CA -0.509 57.682 58.200 -0.015 0.000 0.887 32 S CB 1.747 64.925 63.200 -0.037 0.000 1.095 32 S HN 0.493 nan 8.310 nan 0.000 0.476 33 L N 3.109 124.468 121.223 0.225 0.000 2.319 33 L HA 0.475 4.815 4.340 0.000 0.000 0.281 33 L C 0.191 177.220 176.870 0.265 0.000 1.005 33 L CA -0.418 54.536 54.840 0.189 0.000 0.828 33 L CB 0.969 43.079 42.059 0.085 0.000 1.227 33 L HN 0.709 nan 8.230 nan 0.000 0.415 34 N N 1.872 120.715 118.700 0.238 0.000 1.192 34 N HA -0.308 4.432 4.740 0.000 0.000 0.127 34 N C 0.629 176.265 175.510 0.209 0.000 0.811 34 N CA 1.876 55.064 53.050 0.229 0.000 0.897 34 N CB -0.540 38.127 38.487 0.300 0.000 1.110 34 N HN 0.888 nan 8.380 nan 0.000 0.573 35 D N 1.164 121.721 120.400 0.263 0.000 2.355 35 D HA 0.064 4.704 4.640 0.000 0.000 0.218 35 D C 0.551 176.995 176.300 0.239 0.000 1.004 35 D CA 0.576 54.725 54.000 0.248 0.000 0.880 35 D CB -0.196 40.805 40.800 0.335 0.000 0.911 35 D HN 0.481 nan 8.370 nan 0.000 0.528 36 L N 0.390 121.794 121.223 0.302 0.000 2.322 36 L HA 0.350 4.690 4.340 0.000 0.000 0.279 36 L C 0.299 177.279 176.870 0.184 0.000 1.036 36 L CA -0.853 54.169 54.840 0.305 0.000 0.807 36 L CB 1.946 44.330 42.059 0.540 0.000 1.226 36 L HN -0.170 nan 8.230 nan 0.000 0.433 37 Q N 1.471 121.328 119.800 0.096 0.000 2.296 37 Q HA 0.186 4.526 4.340 0.000 0.000 0.257 37 Q C -0.011 175.931 176.000 -0.097 0.000 0.942 37 Q CA -0.288 55.455 55.803 -0.101 0.000 0.939 37 Q CB 0.957 29.608 28.738 -0.144 0.000 1.198 37 Q HN 0.618 nan 8.270 nan 0.000 0.429 38 F N 3.085 122.798 119.950 -0.396 0.000 2.731 38 F HA 0.362 4.889 4.527 0.000 0.000 0.298 38 F C -0.357 175.348 175.800 -0.158 0.000 1.106 38 F CA -0.680 56.978 58.000 -0.571 0.000 1.329 38 F CB 0.424 38.440 39.000 -1.639 0.000 1.100 38 F HN 0.337 nan 8.300 nan 0.000 0.592 39 F N 1.355 120.805 119.950 -0.832 0.000 2.770 39 F HA 0.672 5.199 4.527 0.000 0.000 0.313 39 F C -1.205 174.312 175.800 -0.473 0.000 1.154 39 F CA -1.894 55.743 58.000 -0.606 0.000 0.923 39 F CB 0.995 39.639 39.000 -0.593 0.000 1.301 39 F HN 0.080 nan 8.300 nan 0.000 0.449 40 R N 1.797 121.711 120.500 -0.977 0.000 2.846 40 R HA 0.828 5.168 4.340 0.000 0.000 0.263 40 R C -2.362 173.711 176.300 -0.379 0.000 1.080 40 R CA -0.997 54.565 56.100 -0.897 0.000 0.961 40 R CB 2.386 32.404 30.300 -0.469 0.000 1.231 40 R HN 1.224 nan 8.270 nan 0.000 0.465 41 Y N 0.917 120.998 120.300 -0.364 0.000 2.452 41 Y HA 0.296 4.846 4.550 0.000 0.000 0.323 41 Y C -2.425 173.400 175.900 -0.124 0.000 1.244 41 Y CA -0.790 57.242 58.100 -0.113 0.000 1.158 41 Y CB 1.284 39.803 38.460 0.099 0.000 1.332 41 Y HN 1.087 nan 8.280 nan 0.000 0.456 42 N N 0.801 119.200 118.700 -0.502 0.000 2.357 42 N HA 0.431 5.171 4.740 0.000 0.000 0.284 42 N C -0.068 175.193 175.510 -0.415 0.000 1.236 42 N CA -0.320 52.551 53.050 -0.299 0.000 0.774 42 N CB 1.838 40.194 38.487 -0.218 0.000 1.534 42 N HN 0.484 nan 8.380 nan 0.000 0.478 43 S N -0.365 115.293 115.700 -0.070 0.000 2.465 43 S HA -0.230 4.240 4.470 0.000 0.000 0.241 43 S C 1.366 175.904 174.600 -0.103 0.000 1.000 43 S CA 0.989 59.178 58.200 -0.019 0.000 0.964 43 S CB -0.337 62.918 63.200 0.092 0.000 0.763 43 S HN 0.697 nan 8.310 nan 0.000 0.512 44 K N 1.280 121.593 120.400 -0.145 0.000 2.020 44 K HA -0.047 4.273 4.320 0.000 0.000 0.206 44 K C 1.118 177.640 176.600 -0.130 0.000 1.038 44 K CA 1.454 57.673 56.287 -0.113 0.000 0.947 44 K CB -0.181 32.257 32.500 -0.103 0.000 0.744 44 K HN 0.254 nan 8.250 nan 0.000 0.442 45 D N 0.964 121.255 120.400 -0.183 0.000 2.317 45 D HA -0.093 4.547 4.640 0.000 0.000 0.211 45 D C 0.077 176.252 176.300 -0.209 0.000 0.966 45 D CA 0.639 54.539 54.000 -0.166 0.000 0.876 45 D CB -0.139 40.564 40.800 -0.162 0.000 0.927 45 D HN 0.391 nan 8.370 nan 0.000 0.519 46 R N 0.439 120.713 120.500 -0.376 0.000 3.484 46 R HA -0.192 4.148 4.340 0.000 0.000 0.260 46 R C -0.666 175.505 176.300 -0.216 0.000 1.053 46 R CA 0.863 56.707 56.100 -0.427 0.000 0.703 46 R CB -2.116 28.133 30.300 -0.085 0.000 1.089 46 R HN 0.003 nan 8.270 nan 0.000 0.459 47 K N 0.961 121.190 120.400 -0.285 0.000 2.397 47 K HA 0.312 4.632 4.320 0.000 0.000 0.253 47 K C -0.623 176.068 176.600 0.153 0.000 0.932 47 K CA -0.934 55.362 56.287 0.015 0.000 0.795 47 K CB 2.247 34.735 32.500 -0.020 0.000 1.159 47 K HN 0.131 nan 8.250 nan 0.000 0.424 48 S N 2.979 118.888 115.700 0.349 0.000 2.405 48 S HA 0.180 4.650 4.470 0.000 0.000 0.291 48 S C -0.276 174.317 174.600 -0.011 0.000 1.137 48 S CA -0.411 58.013 58.200 0.374 0.000 1.061 48 S CB 0.275 63.759 63.200 0.474 0.000 1.001 48 S HN 0.301 nan 8.310 nan 0.000 0.507 49 Q N 4.141 123.852 119.800 -0.147 0.000 2.337 49 Q HA 0.419 4.760 4.340 0.000 0.000 0.266 49 Q C -2.417 173.254 176.000 -0.547 0.000 1.023 49 Q CA -2.326 53.242 55.803 -0.392 0.000 0.829 49 Q CB 1.943 30.557 28.738 -0.207 0.000 1.306 49 Q HN 0.353 nan 8.270 nan 0.000 0.449 50 P HA 0.125 nan 4.420 nan 0.000 0.274 50 P C -0.865 176.368 177.300 -0.111 0.000 1.246 50 P CA 0.064 62.914 63.100 -0.416 0.000 0.795 50 P CB 1.106 32.710 31.700 -0.160 0.000 1.006 51 M N -0.644 118.997 119.600 0.067 0.000 2.716 51 M HA 0.448 4.928 4.480 0.000 0.000 0.278 51 M C 0.876 177.328 176.300 0.254 0.000 1.281 51 M CA -0.316 55.037 55.300 0.088 0.000 0.814 51 M CB 1.911 34.500 32.600 -0.017 0.000 1.719 51 M HN 0.680 nan 8.290 nan 0.000 0.457 52 G N 0.779 109.672 108.800 0.155 0.000 2.634 52 G HA2 -0.295 3.665 3.960 0.000 0.000 0.309 52 G HA3 -0.295 3.665 3.960 0.000 0.000 0.309 52 G C 0.473 175.439 174.900 0.109 0.000 1.265 52 G CA 0.681 45.872 45.100 0.151 0.000 0.998 52 G HN 0.723 nan 8.290 nan 0.000 0.551 53 L N -0.639 120.589 121.223 0.009 0.000 2.362 53 L HA 0.021 4.361 4.340 0.000 0.000 0.219 53 L C 2.658 179.410 176.870 -0.197 0.000 1.134 53 L CA 1.114 55.834 54.840 -0.200 0.000 0.807 53 L CB -0.365 41.419 42.059 -0.458 0.000 0.927 53 L HN 0.558 nan 8.230 nan 0.000 0.447 54 W N 0.647 121.993 121.300 0.077 0.000 2.800 54 W HA 0.014 4.674 4.660 0.000 0.000 0.249 54 W C 2.401 178.997 176.519 0.127 0.000 1.294 54 W CA 0.161 57.579 57.345 0.122 0.000 1.402 54 W CB -0.237 29.337 29.460 0.191 0.000 1.126 54 W HN 0.211 nan 8.180 nan 0.000 0.652 55 R N 0.494 121.143 120.500 0.247 0.000 2.105 55 R HA -0.148 4.192 4.340 0.000 0.000 0.239 55 R C 1.236 177.619 176.300 0.137 0.000 1.135 55 R CA 1.153 57.347 56.100 0.156 0.000 0.967 55 R CB -0.216 30.134 30.300 0.084 0.000 0.861 55 R HN 0.199 nan 8.270 nan 0.000 0.442 56 Q N 0.242 120.100 119.800 0.097 0.000 2.341 56 Q HA 0.207 4.547 4.340 0.000 0.000 0.325 56 Q C -1.240 174.807 176.000 0.079 0.000 0.920 56 Q CA -0.187 55.660 55.803 0.072 0.000 1.065 56 Q CB 1.409 30.164 28.738 0.027 0.000 1.218 56 Q HN 0.006 nan 8.270 nan 0.000 0.434 57 V N 1.341 121.344 119.914 0.148 0.000 2.735 57 V HA 0.373 4.493 4.120 0.000 0.000 0.310 57 V C -0.369 175.848 176.094 0.205 0.000 1.061 57 V CA -0.746 61.656 62.300 0.171 0.000 0.913 57 V CB 2.237 34.193 31.823 0.222 0.000 1.005 57 V HN 0.390 nan 8.190 nan 0.000 0.428 58 E N 2.156 122.466 120.200 0.184 0.000 2.340 58 E HA 0.701 5.051 4.350 0.000 0.000 0.273 58 E C 0.494 177.180 176.600 0.144 0.000 0.891 58 E CA -0.374 56.109 56.400 0.139 0.000 0.757 58 E CB 2.112 31.882 29.700 0.117 0.000 1.231 58 E HN 0.993 nan 8.360 nan 0.000 0.439 59 G N 1.779 110.579 108.800 -0.000 0.000 2.225 59 G HA2 -0.413 3.547 3.960 0.000 0.000 0.254 59 G HA3 -0.413 3.547 3.960 0.000 0.000 0.254 59 G C 0.723 175.343 174.900 -0.468 0.000 0.988 59 G CA 0.628 45.712 45.100 -0.026 0.000 0.625 59 G HN 0.624 nan 8.290 nan 0.000 0.527 60 M N -0.220 118.901 119.600 -0.799 0.000 2.099 60 M HA 0.242 4.722 4.480 0.000 0.000 0.262 60 M C 0.889 176.748 176.300 -0.736 0.000 1.067 60 M CA 2.319 56.852 55.300 -1.280 0.000 1.124 60 M CB 0.099 32.264 32.600 -0.724 0.000 1.353 60 M HN 0.263 nan 8.290 nan 0.000 0.410 61 E N 0.191 119.909 120.200 -0.804 0.000 2.366 61 E HA 0.174 4.524 4.350 0.000 0.000 0.278 61 E C -1.774 174.214 176.600 -1.021 0.000 0.923 61 E CA -0.646 55.210 56.400 -0.907 0.000 0.761 61 E CB 1.389 30.325 29.700 -1.274 0.000 1.231 61 E HN 0.088 nan 8.360 nan 0.000 0.443 62 D N 3.395 123.443 120.400 -0.586 0.000 2.453 62 D HA 0.087 4.727 4.640 0.000 0.000 0.223 62 D C 0.216 176.387 176.300 -0.216 0.000 1.183 62 D CA -0.137 53.661 54.000 -0.337 0.000 0.933 62 D CB -0.043 40.663 40.800 -0.155 0.000 1.038 62 D HN 0.546 nan 8.370 nan 0.000 0.513 63 W N 2.998 124.313 121.300 0.025 0.000 2.392 63 W HA -0.116 4.544 4.660 0.000 0.000 0.279 63 W C 2.095 178.653 176.519 0.064 0.000 1.225 63 W CA -0.082 57.292 57.345 0.049 0.000 1.233 63 W CB 0.246 29.748 29.460 0.070 0.000 1.122 63 W HN 0.313 nan 8.180 nan 0.000 0.561 64 K N 0.375 120.918 120.400 0.240 0.000 2.001 64 K HA -0.229 4.092 4.320 0.000 0.000 0.208 64 K C 2.010 178.688 176.600 0.131 0.000 1.048 64 K CA 1.499 57.886 56.287 0.166 0.000 0.932 64 K CB -0.621 31.944 32.500 0.108 0.000 0.715 64 K HN 0.148 nan 8.250 nan 0.000 0.437 65 Q N 1.241 121.091 119.800 0.083 0.000 2.170 65 Q HA -0.227 4.114 4.340 0.000 0.000 0.203 65 Q C 1.524 177.565 176.000 0.068 0.000 0.976 65 Q CA 1.897 57.731 55.803 0.052 0.000 0.858 65 Q CB -0.009 28.735 28.738 0.009 0.000 0.907 65 Q HN 0.218 nan 8.270 nan 0.000 0.433 66 D N -0.606 119.857 120.400 0.106 0.000 2.144 66 D HA -0.085 4.555 4.640 0.000 0.000 0.200 66 D C 1.788 178.174 176.300 0.143 0.000 0.978 66 D CA 1.370 55.443 54.000 0.122 0.000 0.833 66 D CB -0.012 40.916 40.800 0.212 0.000 0.961 66 D HN 0.156 nan 8.370 nan 0.000 0.470 67 S N -0.187 115.646 115.700 0.223 0.000 2.402 67 S HA -0.194 4.276 4.470 0.000 0.000 0.233 67 S C 1.830 176.539 174.600 0.183 0.000 1.030 67 S CA 0.937 59.303 58.200 0.276 0.000 1.003 67 S CB -0.234 63.134 63.200 0.280 0.000 0.813 67 S HN 0.363 nan 8.310 nan 0.000 0.477 68 Q N 0.422 120.288 119.800 0.110 0.000 2.083 68 Q HA 0.069 4.409 4.340 0.000 0.000 0.198 68 Q C 2.313 178.318 176.000 0.010 0.000 0.969 68 Q CA 0.646 56.487 55.803 0.063 0.000 0.838 68 Q CB -0.883 27.882 28.738 0.046 0.000 0.900 68 Q HN 0.477 nan 8.270 nan 0.000 0.436 69 L N 1.551 122.773 121.223 -0.002 0.000 2.043 69 L HA -0.223 4.117 4.340 0.000 0.000 0.212 69 L C 2.088 178.898 176.870 -0.100 0.000 1.075 69 L CA 1.861 56.677 54.840 -0.040 0.000 0.752 69 L CB -0.580 41.464 42.059 -0.026 0.000 0.891 69 L HN 0.092 nan 8.230 nan 0.000 0.432 70 Q N 0.171 119.866 119.800 -0.176 0.000 2.079 70 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 70 Q C 2.232 177.996 176.000 -0.394 0.000 0.974 70 Q CA 1.776 57.305 55.803 -0.456 0.000 0.840 70 Q CB -0.438 27.607 28.738 -1.156 0.000 0.898 70 Q HN 0.595 nan 8.270 nan 0.000 0.430 71 K N 0.672 120.988 120.400 -0.140 0.000 2.113 71 K HA -0.129 4.191 4.320 0.000 0.000 0.208 71 K C 2.090 178.630 176.600 -0.099 0.000 1.047 71 K CA 1.276 57.559 56.287 -0.006 0.000 0.928 71 K CB -0.207 32.337 32.500 0.075 0.000 0.716 71 K HN 0.169 nan 8.250 nan 0.000 0.446 72 A N 1.970 124.731 122.820 -0.099 0.000 1.832 72 A HA -0.164 4.156 4.320 0.000 0.000 0.214 72 A C 2.065 179.570 177.584 -0.131 0.000 1.200 72 A CA 1.209 53.191 52.037 -0.093 0.000 0.610 72 A CB -0.402 18.554 19.000 -0.072 0.000 0.842 72 A HN 0.133 nan 8.150 nan 0.000 0.444 73 R N -0.171 120.240 120.500 -0.148 0.000 2.113 73 R HA -0.237 4.103 4.340 0.000 0.000 0.244 73 R C 2.154 178.293 176.300 -0.267 0.000 1.142 73 R CA 1.749 57.780 56.100 -0.116 0.000 0.953 73 R CB -0.957 29.315 30.300 -0.047 0.000 0.860 73 R HN 0.853 nan 8.270 nan 0.000 0.438 74 E N 0.971 120.813 120.200 -0.598 0.000 2.033 74 E HA -0.228 4.122 4.350 0.000 0.000 0.199 74 E C 1.430 177.773 176.600 -0.428 0.000 1.011 74 E CA 1.869 57.649 56.400 -1.033 0.000 0.815 74 E CB -0.023 29.185 29.700 -0.820 0.000 0.755 74 E HN 0.238 nan 8.360 nan 0.000 0.451 75 D N 0.377 120.640 120.400 -0.228 0.000 2.133 75 D HA -0.200 4.440 4.640 0.000 0.000 0.195 75 D C 2.124 178.395 176.300 -0.048 0.000 0.997 75 D CA 1.427 55.367 54.000 -0.100 0.000 0.840 75 D CB -0.318 40.441 40.800 -0.069 0.000 0.947 75 D HN 0.372 nan 8.370 nan 0.000 0.452 76 I N -0.115 120.430 120.570 -0.041 0.000 2.163 76 I HA -0.220 3.950 4.170 0.000 0.000 0.240 76 I C 2.335 178.507 176.117 0.093 0.000 1.081 76 I CA 0.621 61.925 61.300 0.006 0.000 1.353 76 I CB -0.357 37.636 38.000 -0.012 0.000 1.054 76 I HN -0.126 nan 8.210 nan 0.000 0.407 77 F N 1.523 121.479 119.950 0.009 0.000 2.065 77 F HA -0.311 4.216 4.527 0.000 0.000 0.298 77 F C 2.605 178.489 175.800 0.141 0.000 1.112 77 F CA 1.856 59.960 58.000 0.173 0.000 1.212 77 F CB -0.132 39.052 39.000 0.306 0.000 0.975 77 F HN -0.056 nan 8.300 nan 0.000 0.476 78 M N 0.021 119.788 119.600 0.279 0.000 2.159 78 M HA -0.214 4.266 4.480 0.000 0.000 0.263 78 M C 2.173 178.516 176.300 0.072 0.000 1.063 78 M CA 1.538 56.957 55.300 0.198 0.000 1.110 78 M CB -1.540 31.151 32.600 0.151 0.000 1.374 78 M HN 0.366 nan 8.290 nan 0.000 0.411 79 E N -0.264 119.956 120.200 0.033 0.000 2.106 79 E HA -0.138 4.212 4.350 0.000 0.000 0.192 79 E C 1.644 178.222 176.600 -0.037 0.000 0.984 79 E CA 1.453 57.855 56.400 0.003 0.000 0.806 79 E CB 0.230 29.928 29.700 -0.003 0.000 0.750 79 E HN 0.419 nan 8.360 nan 0.000 0.458 80 T N 1.808 116.322 114.554 -0.067 0.000 2.708 80 T HA -0.179 4.171 4.350 0.000 0.000 0.266 80 T C 1.778 176.350 174.700 -0.214 0.000 1.037 80 T CA 1.182 63.192 62.100 -0.151 0.000 1.146 80 T CB -0.310 68.453 68.868 -0.175 0.000 0.865 80 T HN 0.138 nan 8.240 nan 0.000 0.435 81 L N 1.658 122.771 121.223 -0.183 0.000 2.043 81 L HA -0.065 4.275 4.340 0.000 0.000 0.212 81 L C 2.280 179.133 176.870 -0.029 0.000 1.075 81 L CA 1.938 56.720 54.840 -0.098 0.000 0.752 81 L CB -0.705 41.379 42.059 0.041 0.000 0.891 81 L HN 0.127 nan 8.230 nan 0.000 0.432 82 K N -0.650 119.749 120.400 -0.002 0.000 2.009 82 K HA -0.222 4.098 4.320 0.000 0.000 0.210 82 K C 1.816 178.406 176.600 -0.017 0.000 1.049 82 K CA 2.007 58.307 56.287 0.021 0.000 0.929 82 K CB -0.265 32.248 32.500 0.022 0.000 0.714 82 K HN 0.435 nan 8.250 nan 0.000 0.440 83 D N 0.835 121.197 120.400 -0.064 0.000 2.106 83 D HA -0.208 4.432 4.640 0.000 0.000 0.191 83 D C 2.043 178.282 176.300 -0.101 0.000 0.997 83 D CA 1.599 55.550 54.000 -0.083 0.000 0.834 83 D CB -0.392 40.335 40.800 -0.123 0.000 0.956 83 D HN 0.324 nan 8.370 nan 0.000 0.448 84 I N 0.886 121.331 120.570 -0.208 0.000 2.151 84 I HA -0.278 3.892 4.170 0.000 0.000 0.243 84 I C 2.566 178.632 176.117 -0.085 0.000 1.080 84 I CA 0.866 61.992 61.300 -0.290 0.000 1.339 84 I CB -0.400 37.179 38.000 -0.702 0.000 1.039 84 I HN -0.098 nan 8.210 nan 0.000 0.409 85 V N 0.785 120.683 119.914 -0.027 0.000 2.343 85 V HA -0.238 3.882 4.120 0.000 0.000 0.247 85 V C 2.531 178.692 176.094 0.112 0.000 1.051 85 V CA 1.814 64.179 62.300 0.109 0.000 1.036 85 V CB -0.721 31.215 31.823 0.188 0.000 0.654 85 V HN 0.429 nan 8.190 nan 0.000 0.451 86 E N -0.399 119.832 120.200 0.052 0.000 2.051 86 E HA -0.272 4.078 4.350 0.000 0.000 0.192 86 E C 2.105 178.687 176.600 -0.029 0.000 0.991 86 E CA 1.739 58.150 56.400 0.018 0.000 0.799 86 E CB -0.650 29.048 29.700 -0.003 0.000 0.748 86 E HN 0.737 nan 8.360 nan 0.000 0.449 87 Y N 0.713 120.903 120.300 -0.183 0.000 2.139 87 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 87 Y C 1.668 177.341 175.900 -0.378 0.000 1.179 87 Y CA 1.756 59.653 58.100 -0.339 0.000 1.161 87 Y CB -0.338 37.798 38.460 -0.540 0.000 0.970 87 Y HN 0.021 nan 8.280 nan 0.000 0.511 88 Y N 0.391 120.699 120.300 0.014 0.000 2.466 88 Y HA 0.096 4.646 4.550 0.000 0.000 0.272 88 Y C 0.753 176.634 175.900 -0.032 0.000 1.169 88 Y CA 0.237 58.329 58.100 -0.014 0.000 1.285 88 Y CB -0.380 38.110 38.460 0.051 0.000 1.078 88 Y HN 0.160 nan 8.280 nan 0.000 0.523 89 N N 0.366 119.102 118.700 0.060 0.000 2.714 89 N HA -0.216 4.524 4.740 0.000 0.000 0.250 89 N C -0.935 174.644 175.510 0.114 0.000 1.117 89 N CA 1.277 54.357 53.050 0.051 0.000 0.719 89 N CB -1.281 37.210 38.487 0.007 0.000 1.081 89 N HN 0.478 nan 8.380 nan 0.000 0.557 90 D N -0.526 119.983 120.400 0.182 0.000 2.738 90 D HA 0.178 4.818 4.640 0.000 0.000 0.246 90 D C 0.492 176.964 176.300 0.288 0.000 1.270 90 D CA -0.129 54.023 54.000 0.253 0.000 0.833 90 D CB 0.124 41.145 40.800 0.367 0.000 1.040 90 D HN 0.073 nan 8.370 nan 0.000 0.487 91 S N 0.117 115.927 115.700 0.183 0.000 2.595 91 S HA -0.094 4.376 4.470 0.000 0.000 0.235 91 S C 1.607 176.277 174.600 0.115 0.000 0.974 91 S CA 0.292 58.586 58.200 0.157 0.000 0.942 91 S CB 0.065 63.325 63.200 0.099 0.000 0.766 91 S HN 0.464 nan 8.310 nan 0.000 0.536 92 N N 0.655 119.418 118.700 0.105 0.000 2.336 92 N HA 0.039 4.779 4.740 0.000 0.000 0.177 92 N C 1.024 176.550 175.510 0.027 0.000 1.018 92 N CA 0.161 53.245 53.050 0.057 0.000 0.878 92 N CB 0.076 38.593 38.487 0.050 0.000 0.997 92 N HN 0.375 nan 8.380 nan 0.000 0.433 93 G N 0.065 108.886 108.800 0.036 0.000 2.562 93 G HA2 0.271 4.231 3.960 0.000 0.000 0.275 93 G HA3 0.271 4.231 3.960 0.000 0.000 0.275 93 G C -0.606 174.119 174.900 -0.292 0.000 1.196 93 G CA -0.413 44.615 45.100 -0.119 0.000 0.908 93 G HN 0.266 nan 8.290 nan 0.000 0.524 94 S N -0.279 115.181 115.700 -0.401 0.000 2.457 94 S HA 0.541 5.012 4.470 0.000 0.000 0.289 94 S C -0.571 173.685 174.600 -0.574 0.000 1.163 94 S CA -0.808 57.201 58.200 -0.319 0.000 1.078 94 S CB 1.051 64.163 63.200 -0.146 0.000 0.987 94 S HN 0.603 nan 8.310 nan 0.000 0.482 95 H N 1.103 120.203 119.070 0.051 0.000 2.690 95 H HA 0.644 5.200 4.556 0.000 0.000 0.368 95 H C -0.866 174.487 175.328 0.041 0.000 1.150 95 H CA -0.729 55.318 56.048 -0.002 0.000 1.174 95 H CB 1.986 31.811 29.762 0.105 0.000 1.684 95 H HN 0.528 nan 8.280 nan 0.000 0.538 96 V N 2.974 122.936 119.914 0.080 0.000 2.680 96 V HA 0.297 4.418 4.120 0.000 0.000 0.309 96 V C -0.526 175.693 176.094 0.208 0.000 1.052 96 V CA -0.840 61.547 62.300 0.145 0.000 0.908 96 V CB 2.349 34.230 31.823 0.098 0.000 1.001 96 V HN 0.404 nan 8.190 nan 0.000 0.431 97 L N 3.631 125.063 121.223 0.349 0.000 2.381 97 L HA 0.659 4.999 4.340 0.000 0.000 0.274 97 L C -0.630 176.638 176.870 0.664 0.000 0.988 97 L CA 0.010 55.097 54.840 0.411 0.000 0.824 97 L CB 1.809 43.967 42.059 0.165 0.000 1.263 97 L HN 0.856 nan 8.230 nan 0.000 0.410 98 Q N 2.960 123.166 119.800 0.677 0.000 2.337 98 Q HA 0.770 5.110 4.340 0.000 0.000 0.270 98 Q C -0.982 175.490 176.000 0.787 0.000 1.043 98 Q CA -0.711 55.516 55.803 0.707 0.000 0.794 98 Q CB 2.001 30.996 28.738 0.428 0.000 1.281 98 Q HN 0.919 nan 8.270 nan 0.000 0.446 99 G N 3.081 112.317 108.800 0.727 0.000 2.452 99 G HA2 0.685 4.645 3.960 0.000 0.000 0.324 99 G HA3 0.685 4.645 3.960 0.000 0.000 0.324 99 G C -1.196 173.853 174.900 0.247 0.000 1.214 99 G CA -0.619 44.716 45.100 0.391 0.000 0.947 99 G HN 0.594 nan 8.290 nan 0.000 0.478 100 R N 0.799 121.461 120.500 0.270 0.000 2.538 100 R HA 0.537 4.877 4.340 0.000 0.000 0.292 100 R C -1.462 175.013 176.300 0.292 0.000 1.008 100 R CA -0.636 55.623 56.100 0.265 0.000 0.896 100 R CB 1.947 32.536 30.300 0.482 0.000 1.187 100 R HN 0.626 nan 8.270 nan 0.000 0.440 101 F N -0.883 118.941 119.950 -0.210 0.000 2.654 101 F HA 0.906 5.433 4.527 0.000 0.000 0.308 101 F C -0.281 175.011 175.800 -0.847 0.000 1.108 101 F CA -0.923 56.563 58.000 -0.857 0.000 0.957 101 F CB 1.977 40.398 39.000 -0.964 0.000 1.309 101 F HN 0.681 nan 8.300 nan 0.000 0.446 102 G N -0.540 107.661 108.800 -0.998 0.000 2.320 102 G HA2 0.546 4.506 3.960 0.000 0.000 0.296 102 G HA3 0.546 4.506 3.960 0.000 0.000 0.296 102 G C -1.746 173.052 174.900 -0.169 0.000 1.306 102 G CA -0.303 44.600 45.100 -0.328 0.000 0.836 102 G HN 1.802 nan 8.290 nan 0.000 0.517 103 c N -1.280 117.355 118.600 0.059 0.000 3.285 103 c HA 1.041 5.611 4.570 0.000 0.000 0.320 103 c C -0.798 173.381 174.090 0.149 0.000 1.411 103 c CA -0.667 55.721 56.329 0.098 0.000 1.429 103 c CB 1.129 43.633 42.510 -0.010 0.000 1.812 103 c HN 1.454 nan 8.230 nan 0.000 0.454 104 E N 0.668 120.948 120.200 0.134 0.000 2.390 104 E HA 0.789 5.139 4.350 0.000 0.000 0.280 104 E C -1.241 175.427 176.600 0.113 0.000 0.992 104 E CA -0.844 55.639 56.400 0.138 0.000 0.790 104 E CB 1.758 31.545 29.700 0.145 0.000 1.248 104 E HN 1.184 nan 8.360 nan 0.000 0.447 105 I N -1.694 118.957 120.570 0.135 0.000 2.828 105 I HA 0.740 4.910 4.170 0.000 0.000 0.302 105 I C -1.182 175.014 176.117 0.132 0.000 1.101 105 I CA -0.865 60.508 61.300 0.121 0.000 1.031 105 I CB 2.415 40.486 38.000 0.119 0.000 1.231 105 I HN 0.731 nan 8.210 nan 0.000 0.427 106 E N 3.567 123.825 120.200 0.096 0.000 2.281 106 E HA 0.356 4.706 4.350 0.000 0.000 0.266 106 E C -0.997 175.645 176.600 0.071 0.000 0.893 106 E CA -0.541 55.902 56.400 0.072 0.000 0.798 106 E CB 1.132 30.854 29.700 0.036 0.000 1.245 106 E HN 0.860 nan 8.360 nan 0.000 0.410 107 N N 3.447 122.200 118.700 0.087 0.000 2.780 107 N HA -0.234 4.506 4.740 0.000 0.000 0.248 107 N C -0.187 175.368 175.510 0.074 0.000 1.102 107 N CA 0.971 54.066 53.050 0.074 0.000 0.697 107 N CB -1.233 37.281 38.487 0.044 0.000 1.028 107 N HN 0.818 nan 8.380 nan 0.000 0.554 108 N N -1.548 117.211 118.700 0.099 0.000 2.900 108 N HA -0.246 4.494 4.740 0.000 0.000 0.240 108 N C -1.076 174.465 175.510 0.050 0.000 0.953 108 N CA 1.716 54.808 53.050 0.070 0.000 0.950 108 N CB -0.350 38.165 38.487 0.047 0.000 1.102 108 N HN 0.563 nan 8.380 nan 0.000 0.593 109 R N 0.272 120.804 120.500 0.054 0.000 2.338 109 R HA 0.428 4.768 4.340 0.000 0.000 0.317 109 R C -0.304 176.024 176.300 0.046 0.000 0.968 109 R CA -0.595 55.529 56.100 0.040 0.000 0.849 109 R CB 1.378 31.698 30.300 0.034 0.000 1.128 109 R HN 0.052 nan 8.270 nan 0.000 0.448 110 S N 1.213 116.936 115.700 0.038 0.000 2.563 110 S HA -0.053 4.417 4.470 0.000 0.000 0.294 110 S C 1.069 175.698 174.600 0.048 0.000 1.279 110 S CA 0.050 58.276 58.200 0.042 0.000 1.069 110 S CB 0.560 63.777 63.200 0.028 0.000 0.828 110 S HN 0.780 nan 8.310 nan 0.000 0.497 111 S N 1.352 117.088 115.700 0.061 0.000 2.603 111 S HA 0.562 5.032 4.470 0.000 0.000 0.232 111 S C 0.594 175.237 174.600 0.073 0.000 1.016 111 S CA -0.000 58.235 58.200 0.059 0.000 0.976 111 S CB 0.566 63.799 63.200 0.055 0.000 0.921 111 S HN 1.073 nan 8.310 nan 0.000 0.516 112 G N -0.139 108.715 108.800 0.090 0.000 2.321 112 G HA2 0.637 4.597 3.960 0.000 0.000 0.298 112 G HA3 0.637 4.597 3.960 0.000 0.000 0.298 112 G C -1.552 173.445 174.900 0.162 0.000 1.385 112 G CA -0.086 45.088 45.100 0.123 0.000 0.856 112 G HN 1.146 nan 8.290 nan 0.000 0.584 113 A N -1.072 121.886 122.820 0.229 0.000 2.567 113 A HA 1.055 5.375 4.320 0.000 0.000 0.291 113 A C -1.379 176.454 177.584 0.415 0.000 1.048 113 A CA 0.054 52.249 52.037 0.264 0.000 0.661 113 A CB 1.082 20.162 19.000 0.133 0.000 1.288 113 A HN 2.440 nan 8.150 nan 0.000 0.424 114 F N -2.685 117.411 119.950 0.243 0.000 2.713 114 F HA 0.901 5.428 4.527 0.000 0.000 0.311 114 F C -1.865 174.219 175.800 0.473 0.000 1.141 114 F CA -1.291 56.898 58.000 0.314 0.000 0.939 114 F CB 1.235 40.385 39.000 0.249 0.000 1.325 114 F HN 0.843 nan 8.300 nan 0.000 0.453 115 W N 3.570 125.057 121.300 0.312 0.000 3.473 115 W HA 0.558 5.218 4.660 0.000 0.000 0.324 115 W C -2.020 174.783 176.519 0.472 0.000 1.099 115 W CA -1.201 56.329 57.345 0.308 0.000 1.277 115 W CB 2.034 31.633 29.460 0.232 0.000 1.216 115 W HN 0.924 nan 8.180 nan 0.000 0.423 116 K N 3.803 124.682 120.400 0.798 0.000 2.532 116 K HA 0.626 4.946 4.320 0.000 0.000 0.265 116 K C -1.895 174.907 176.600 0.338 0.000 0.948 116 K CA -0.507 56.136 56.287 0.595 0.000 0.842 116 K CB 2.416 35.159 32.500 0.405 0.000 1.392 116 K HN 0.188 nan 8.250 nan 0.000 0.436 117 Y N 0.784 121.296 120.300 0.353 0.000 2.499 117 Y HA 0.449 4.999 4.550 0.000 0.000 0.347 117 Y C -1.183 174.754 175.900 0.061 0.000 0.987 117 Y CA -0.587 57.732 58.100 0.366 0.000 1.044 117 Y CB 1.750 40.485 38.460 0.459 0.000 1.245 117 Y HN 0.372 nan 8.280 nan 0.000 0.461 118 Y N 1.705 122.330 120.300 0.541 0.000 2.326 118 Y HA 0.317 4.868 4.550 0.000 0.000 0.329 118 Y C -1.125 175.002 175.900 0.378 0.000 0.973 118 Y CA -1.269 57.077 58.100 0.409 0.000 1.162 118 Y CB 1.091 39.718 38.460 0.278 0.000 1.147 118 Y HN 0.527 nan 8.280 nan 0.000 0.456 119 Y N 4.107 124.611 120.300 0.339 0.000 2.341 119 Y HA 0.323 4.873 4.550 0.000 0.000 0.340 119 Y C 0.179 176.195 175.900 0.194 0.000 0.997 119 Y CA -1.175 57.031 58.100 0.178 0.000 1.149 119 Y CB 0.547 39.045 38.460 0.063 0.000 1.171 119 Y HN 0.739 nan 8.280 nan 0.000 0.494 120 D N 4.837 125.046 120.400 -0.318 0.000 2.697 120 D HA -0.199 4.441 4.640 0.000 0.000 0.235 120 D C 1.278 177.560 176.300 -0.029 0.000 1.167 120 D CA 1.803 55.652 54.000 -0.252 0.000 0.656 120 D CB -1.111 39.418 40.800 -0.451 0.000 1.025 120 D HN 1.151 nan 8.370 nan 0.000 0.419 121 G N -0.840 108.008 108.800 0.079 0.000 2.377 121 G HA2 -0.416 3.544 3.960 0.000 0.000 0.250 121 G HA3 -0.416 3.544 3.960 0.000 0.000 0.250 121 G C 0.547 175.566 174.900 0.198 0.000 1.039 121 G CA 0.935 46.095 45.100 0.099 0.000 0.625 121 G HN 0.541 nan 8.290 nan 0.000 0.526 122 K N 1.197 121.726 120.400 0.215 0.000 2.154 122 K HA 0.439 4.759 4.320 0.000 0.000 0.264 122 K C -0.578 176.232 176.600 0.350 0.000 1.008 122 K CA -0.577 55.855 56.287 0.242 0.000 0.937 122 K CB 0.481 33.101 32.500 0.199 0.000 1.002 122 K HN 0.144 nan 8.250 nan 0.000 0.469 123 D N 1.176 121.704 120.400 0.214 0.000 2.417 123 D HA -0.012 4.628 4.640 0.000 0.000 0.250 123 D C -0.081 176.378 176.300 0.264 0.000 1.166 123 D CA 0.360 54.384 54.000 0.040 0.000 0.881 123 D CB 0.411 40.950 40.800 -0.435 0.000 1.164 123 D HN 0.416 nan 8.370 nan 0.000 0.467 124 Y N 3.061 123.495 120.300 0.223 0.000 2.488 124 Y HA 0.419 4.969 4.550 0.000 0.000 0.262 124 Y C 0.168 176.275 175.900 0.346 0.000 1.108 124 Y CA 0.177 58.437 58.100 0.267 0.000 1.299 124 Y CB 0.487 39.071 38.460 0.206 0.000 1.231 124 Y HN 0.414 nan 8.280 nan 0.000 0.507 125 I N 0.549 121.394 120.570 0.458 0.000 2.894 125 I HA 0.317 4.487 4.170 0.000 0.000 0.302 125 I C -1.628 174.892 176.117 0.672 0.000 1.188 125 I CA -0.733 60.764 61.300 0.328 0.000 1.014 125 I CB 2.240 40.267 38.000 0.044 0.000 1.242 125 I HN 0.285 nan 8.210 nan 0.000 0.430 126 E N 5.207 125.779 120.200 0.621 0.000 2.331 126 E HA 0.291 4.642 4.350 0.000 0.000 0.275 126 E C -2.079 174.770 176.600 0.415 0.000 0.895 126 E CA -0.649 56.142 56.400 0.652 0.000 0.753 126 E CB 2.270 32.354 29.700 0.640 0.000 1.216 126 E HN 0.442 nan 8.360 nan 0.000 0.434 127 F N 4.093 123.989 119.950 -0.091 0.000 2.408 127 F HA 0.379 4.906 4.527 0.000 0.000 0.344 127 F C -0.328 175.304 175.800 -0.279 0.000 1.112 127 F CA -0.647 56.910 58.000 -0.738 0.000 1.096 127 F CB 0.978 39.012 39.000 -1.610 0.000 1.129 127 F HN 0.357 nan 8.300 nan 0.000 0.486 128 N N 6.074 124.172 118.700 -1.004 0.000 2.501 128 N HA 0.095 4.835 4.740 0.000 0.000 0.245 128 N C 0.393 175.302 175.510 -1.002 0.000 0.974 128 N CA -0.325 52.326 53.050 -0.666 0.000 0.941 128 N CB 1.103 39.358 38.487 -0.386 0.000 1.122 128 N HN 0.864 nan 8.380 nan 0.000 0.507 129 K N 2.055 122.100 120.400 -0.592 0.000 2.504 129 K HA 0.055 4.375 4.320 0.000 0.000 0.195 129 K C 0.193 176.697 176.600 -0.160 0.000 1.036 129 K CA 0.786 56.899 56.287 -0.290 0.000 0.984 129 K CB 0.374 32.951 32.500 0.128 0.000 0.788 129 K HN 0.236 nan 8.250 nan 0.000 0.488 130 E N 1.163 121.263 120.200 -0.167 0.000 2.371 130 E HA 0.047 4.397 4.350 0.000 0.000 0.194 130 E C 1.843 178.381 176.600 -0.102 0.000 1.012 130 E CA 0.448 56.793 56.400 -0.091 0.000 0.860 130 E CB -0.045 29.619 29.700 -0.060 0.000 0.811 130 E HN 0.442 nan 8.360 nan 0.000 0.502 131 I N 1.624 122.093 120.570 -0.169 0.000 2.188 131 I HA -0.043 4.127 4.170 0.000 0.000 0.237 131 I C -0.950 175.114 176.117 -0.088 0.000 1.073 131 I CA 0.583 61.804 61.300 -0.132 0.000 1.359 131 I CB -1.314 36.584 38.000 -0.170 0.000 1.083 131 I HN 0.054 nan 8.210 nan 0.000 0.412 132 P HA 0.579 nan 4.420 nan 0.000 0.293 132 P C -1.205 175.956 177.300 -0.232 0.000 1.291 132 P CA -0.091 62.860 63.100 -0.247 0.000 0.867 132 P CB 2.717 34.383 31.700 -0.058 0.000 1.074 133 A N 1.120 123.620 122.820 -0.532 0.000 2.533 133 A HA 0.483 4.803 4.320 0.000 0.000 0.292 133 A C -2.090 175.283 177.584 -0.352 0.000 1.018 133 A CA -0.882 51.033 52.037 -0.204 0.000 0.649 133 A CB 0.087 19.052 19.000 -0.059 0.000 1.312 133 A HN 0.422 nan 8.150 nan 0.000 0.431 134 W N 0.309 121.648 121.300 0.064 0.000 2.313 134 W HA 0.540 5.200 4.660 0.000 0.000 0.328 134 W C -0.092 176.365 176.519 -0.103 0.000 1.197 134 W CA -0.108 57.283 57.345 0.077 0.000 1.235 134 W CB 1.486 31.048 29.460 0.169 0.000 1.158 134 W HN 0.448 nan 8.180 nan 0.000 0.578 135 V N 4.996 124.944 119.914 0.056 0.000 2.384 135 V HA 0.372 4.492 4.120 0.000 0.000 0.287 135 V C -1.869 173.926 176.094 -0.498 0.000 1.020 135 V CA -2.206 59.944 62.300 -0.250 0.000 0.850 135 V CB 1.240 32.859 31.823 -0.341 0.000 0.987 135 V HN 0.293 nan 8.190 nan 0.000 0.436 136 P HA 0.479 nan 4.420 nan 0.000 0.284 136 P C -0.575 176.296 177.300 -0.715 0.000 1.258 136 P CA -0.241 62.531 63.100 -0.546 0.000 0.824 136 P CB 1.870 33.342 31.700 -0.381 0.000 1.038 137 F N -1.320 118.522 119.950 -0.180 0.000 2.754 137 F HA 0.215 4.742 4.527 0.000 0.000 0.316 137 F C 0.985 176.722 175.800 -0.104 0.000 0.959 137 F CA 0.193 58.138 58.000 -0.092 0.000 1.148 137 F CB 0.188 39.170 39.000 -0.030 0.000 0.951 137 F HN 0.193 nan 8.300 nan 0.000 0.625 138 D N 2.317 122.689 120.400 -0.046 0.000 2.163 138 D HA 0.180 4.821 4.640 0.000 0.000 0.248 138 D C -1.843 174.350 176.300 -0.178 0.000 1.035 138 D CA -2.126 51.842 54.000 -0.053 0.000 0.872 138 D CB 2.471 43.270 40.800 -0.003 0.000 1.183 138 D HN -0.137 nan 8.370 nan 0.000 0.445 139 P HA -0.221 nan 4.420 nan 0.000 0.215 139 P C 1.138 178.226 177.300 -0.353 0.000 1.163 139 P CA 1.608 64.636 63.100 -0.120 0.000 0.894 139 P CB 0.039 31.760 31.700 0.036 0.000 0.791 140 A N 0.480 123.021 122.820 -0.465 0.000 1.978 140 A HA -0.079 4.241 4.320 0.000 0.000 0.220 140 A C 2.507 179.718 177.584 -0.623 0.000 1.170 140 A CA 2.138 53.654 52.037 -0.869 0.000 0.636 140 A CB -1.538 17.010 19.000 -0.753 0.000 0.810 140 A HN 0.259 nan 8.150 nan 0.000 0.448 141 A N -0.724 121.605 122.820 -0.819 0.000 2.076 141 A HA -0.234 4.086 4.320 0.000 0.000 0.220 141 A C 2.043 179.255 177.584 -0.620 0.000 1.160 141 A CA 1.660 53.050 52.037 -1.078 0.000 0.653 141 A CB -0.495 17.756 19.000 -1.249 0.000 0.801 141 A HN 0.702 nan 8.150 nan 0.000 0.455 142 Q N -0.783 118.730 119.800 -0.478 0.000 2.079 142 Q HA -0.125 4.216 4.340 0.000 0.000 0.200 142 Q C 1.902 177.705 176.000 -0.328 0.000 0.974 142 Q CA 1.232 56.831 55.803 -0.340 0.000 0.840 142 Q CB -0.224 28.358 28.738 -0.260 0.000 0.898 142 Q HN 0.603 nan 8.270 nan 0.000 0.430 143 I N 0.407 120.748 120.570 -0.381 0.000 2.202 143 I HA -0.206 3.964 4.170 0.000 0.000 0.242 143 I C 2.170 178.062 176.117 -0.375 0.000 1.091 143 I CA 1.498 62.605 61.300 -0.322 0.000 1.368 143 I CB -1.375 36.419 38.000 -0.342 0.000 1.058 143 I HN 0.204 nan 8.210 nan 0.000 0.410 144 T N 0.925 115.174 114.554 -0.508 0.000 2.746 144 T HA -0.217 4.133 4.350 0.000 0.000 0.267 144 T C 1.888 176.073 174.700 -0.859 0.000 1.039 144 T CA 1.847 63.479 62.100 -0.779 0.000 1.142 144 T CB -0.171 68.172 68.868 -0.875 0.000 0.866 144 T HN 0.243 nan 8.240 nan 0.000 0.444 145 K N 1.108 121.147 120.400 -0.603 0.000 2.063 145 K HA -0.166 4.154 4.320 0.000 0.000 0.208 145 K C 2.376 178.865 176.600 -0.185 0.000 1.048 145 K CA 1.333 57.405 56.287 -0.357 0.000 0.928 145 K CB -0.213 32.154 32.500 -0.223 0.000 0.713 145 K HN 0.151 nan 8.250 nan 0.000 0.442 146 Q N 1.028 120.715 119.800 -0.188 0.000 1.985 146 Q HA -0.196 4.144 4.340 0.000 0.000 0.207 146 Q C 2.107 178.087 176.000 -0.033 0.000 0.996 146 Q CA 2.145 57.894 55.803 -0.089 0.000 0.851 146 Q CB -0.359 28.316 28.738 -0.105 0.000 0.921 146 Q HN 0.452 nan 8.270 nan 0.000 0.418 147 K N -0.322 120.023 120.400 -0.091 0.000 2.001 147 K HA -0.192 4.128 4.320 0.000 0.000 0.214 147 K C 1.919 178.608 176.600 0.149 0.000 1.050 147 K CA 1.558 57.847 56.287 0.004 0.000 0.934 147 K CB -0.327 32.134 32.500 -0.064 0.000 0.718 147 K HN 0.255 nan 8.250 nan 0.000 0.443 148 W N 1.614 122.774 121.300 -0.235 0.000 2.480 148 W HA -0.112 4.548 4.660 0.000 0.000 0.257 148 W C 0.628 177.163 176.519 0.026 0.000 1.235 148 W CA 0.837 57.996 57.345 -0.311 0.000 1.218 148 W CB -0.352 28.714 29.460 -0.657 0.000 1.131 148 W HN 0.277 nan 8.180 nan 0.000 0.606 149 E N -1.443 118.968 120.200 0.351 0.000 2.812 149 E HA 0.279 4.629 4.350 0.000 0.000 0.211 149 E C 1.744 178.506 176.600 0.270 0.000 0.986 149 E CA 0.200 56.823 56.400 0.370 0.000 1.119 149 E CB 0.330 30.192 29.700 0.270 0.000 1.046 149 E HN 0.003 nan 8.360 nan 0.000 0.474 150 A N 1.233 124.253 122.820 0.333 0.000 2.024 150 A HA -0.132 4.188 4.320 0.000 0.000 0.220 150 A C 1.009 178.596 177.584 0.005 0.000 1.164 150 A CA 1.212 53.357 52.037 0.179 0.000 0.643 150 A CB 0.113 19.258 19.000 0.241 0.000 0.806 150 A HN 0.054 nan 8.150 nan 0.000 0.451 151 E N -1.745 118.310 120.200 -0.242 0.000 2.238 151 E HA 0.320 4.670 4.350 0.000 0.000 0.267 151 E C -2.230 174.149 176.600 -0.368 0.000 0.887 151 E CA -2.148 53.933 56.400 -0.533 0.000 0.769 151 E CB 1.436 30.454 29.700 -1.136 0.000 1.187 151 E HN -0.065 nan 8.360 nan 0.000 0.416 152 P HA -0.134 nan 4.420 nan 0.000 0.219 152 P C 1.375 178.633 177.300 -0.069 0.000 1.146 152 P CA 0.741 63.793 63.100 -0.081 0.000 0.808 152 P CB 0.358 32.023 31.700 -0.059 0.000 0.779 153 V N -1.411 118.402 119.914 -0.167 0.000 2.255 153 V HA -0.310 3.810 4.120 0.000 0.000 0.247 153 V C 2.083 178.213 176.094 0.061 0.000 1.051 153 V CA 1.861 64.114 62.300 -0.080 0.000 1.018 153 V CB -1.678 30.070 31.823 -0.125 0.000 0.641 153 V HN 0.013 nan 8.190 nan 0.000 0.445 154 Y N 1.301 121.623 120.300 0.036 0.000 1.997 154 Y HA -0.321 4.229 4.550 0.000 0.000 0.265 154 Y C 2.763 178.700 175.900 0.062 0.000 1.193 154 Y CA 1.789 59.907 58.100 0.030 0.000 1.106 154 Y CB -1.921 36.564 38.460 0.042 0.000 0.940 154 Y HN 0.288 nan 8.280 nan 0.000 0.494 155 V N -1.292 118.812 119.914 0.316 0.000 2.392 155 V HA -0.302 3.818 4.120 0.000 0.000 0.249 155 V C 1.887 178.119 176.094 0.230 0.000 1.059 155 V CA 2.138 64.624 62.300 0.310 0.000 1.051 155 V CB -1.052 30.963 31.823 0.319 0.000 0.658 155 V HN 0.478 nan 8.190 nan 0.000 0.455 156 Q N 0.191 120.089 119.800 0.164 0.000 2.079 156 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 156 Q C 2.535 178.606 176.000 0.118 0.000 0.974 156 Q CA 1.839 57.720 55.803 0.129 0.000 0.840 156 Q CB -0.243 28.545 28.738 0.084 0.000 0.898 156 Q HN 0.641 nan 8.270 nan 0.000 0.430 157 R N 0.553 121.120 120.500 0.111 0.000 2.080 157 R HA -0.152 4.188 4.340 0.000 0.000 0.236 157 R C 2.384 178.746 176.300 0.103 0.000 1.137 157 R CA 1.293 57.453 56.100 0.099 0.000 0.943 157 R CB -0.554 29.804 30.300 0.096 0.000 0.846 157 R HN 0.224 nan 8.270 nan 0.000 0.431 158 A N 1.687 124.518 122.820 0.019 0.000 1.873 158 A HA -0.285 4.035 4.320 0.000 0.000 0.218 158 A C 2.108 179.721 177.584 0.049 0.000 1.193 158 A CA 1.919 53.887 52.037 -0.115 0.000 0.629 158 A CB -0.568 17.876 19.000 -0.927 0.000 0.826 158 A HN 0.304 nan 8.150 nan 0.000 0.447 159 K N -0.458 120.032 120.400 0.149 0.000 2.074 159 K HA -0.157 4.163 4.320 0.000 0.000 0.209 159 K C 2.176 178.881 176.600 0.175 0.000 1.048 159 K CA 1.445 57.905 56.287 0.289 0.000 0.926 159 K CB -0.393 32.267 32.500 0.266 0.000 0.713 159 K HN 0.390 nan 8.250 nan 0.000 0.444 160 A N 0.674 123.576 122.820 0.136 0.000 1.865 160 A HA -0.239 4.081 4.320 0.000 0.000 0.217 160 A C 2.084 179.714 177.584 0.077 0.000 1.191 160 A CA 1.777 53.870 52.037 0.094 0.000 0.623 160 A CB -1.143 17.910 19.000 0.089 0.000 0.826 160 A HN 0.615 nan 8.150 nan 0.000 0.444 161 Y N 0.704 121.020 120.300 0.026 0.000 2.053 161 Y HA -0.260 4.290 4.550 0.000 0.000 0.277 161 Y C 2.017 177.906 175.900 -0.017 0.000 1.159 161 Y CA 2.149 60.236 58.100 -0.022 0.000 1.125 161 Y CB -0.577 37.846 38.460 -0.062 0.000 0.969 161 Y HN 0.228 nan 8.280 nan 0.000 0.492 162 L N -0.112 121.003 121.223 -0.180 0.000 2.017 162 L HA -0.198 4.142 4.340 0.000 0.000 0.208 162 L C 2.344 179.129 176.870 -0.141 0.000 1.073 162 L CA 1.991 56.706 54.840 -0.208 0.000 0.745 162 L CB -0.592 41.532 42.059 0.108 0.000 0.894 162 L HN 0.304 nan 8.230 nan 0.000 0.432 163 E N -0.587 119.589 120.200 -0.039 0.000 2.299 163 E HA -0.095 4.255 4.350 0.000 0.000 0.193 163 E C 1.549 178.119 176.600 -0.049 0.000 0.998 163 E CA 0.659 57.047 56.400 -0.019 0.000 0.851 163 E CB 0.277 29.994 29.700 0.029 0.000 0.795 163 E HN 0.583 nan 8.360 nan 0.000 0.492 164 E N 0.738 120.894 120.200 -0.074 0.000 2.307 164 E HA 0.009 4.359 4.350 0.000 0.000 0.192 164 E C 1.846 178.378 176.600 -0.114 0.000 0.967 164 E CA -0.073 56.286 56.400 -0.068 0.000 1.042 164 E CB 0.228 29.912 29.700 -0.027 0.000 1.126 164 E HN 0.061 nan 8.360 nan 0.000 0.484 165 E N 0.940 121.058 120.200 -0.137 0.000 2.012 165 E HA -0.247 4.103 4.350 0.000 0.000 0.197 165 E C 2.251 178.703 176.600 -0.246 0.000 1.007 165 E CA 1.341 57.654 56.400 -0.144 0.000 0.816 165 E CB -0.390 29.296 29.700 -0.022 0.000 0.762 165 E HN 0.222 nan 8.360 nan 0.000 0.451 166 c N 1.697 119.983 118.600 -0.524 0.000 2.359 166 c HA -0.133 4.437 4.570 0.000 0.000 0.277 166 c C -0.251 173.709 174.090 -0.216 0.000 1.192 166 c CA 1.809 57.878 56.329 -0.433 0.000 1.759 166 c CB -1.314 40.816 42.510 -0.634 0.000 2.038 166 c HN 0.361 nan 8.230 nan 0.000 0.448 167 P HA -0.100 nan 4.420 nan 0.000 0.216 167 P C 1.509 178.739 177.300 -0.116 0.000 1.150 167 P CA 3.080 66.116 63.100 -0.106 0.000 0.843 167 P CB -0.326 31.331 31.700 -0.072 0.000 0.787 168 A N 0.035 122.778 122.820 -0.127 0.000 1.883 168 A HA -0.173 4.147 4.320 0.000 0.000 0.217 168 A C 2.406 179.879 177.584 -0.185 0.000 1.186 168 A CA 2.721 54.685 52.037 -0.123 0.000 0.624 168 A CB -1.971 16.967 19.000 -0.103 0.000 0.822 168 A HN 0.217 nan 8.150 nan 0.000 0.444 169 T N 0.052 114.459 114.554 -0.246 0.000 2.788 169 T HA -0.133 4.217 4.350 0.000 0.000 0.268 169 T C 1.820 176.160 174.700 -0.598 0.000 1.044 169 T CA 1.454 63.280 62.100 -0.457 0.000 1.139 169 T CB -0.371 68.256 68.868 -0.403 0.000 0.867 169 T HN 0.330 nan 8.240 nan 0.000 0.454 170 L N 1.687 122.718 121.223 -0.319 0.000 2.017 170 L HA -0.066 4.274 4.340 0.000 0.000 0.208 170 L C 2.437 179.218 176.870 -0.148 0.000 1.073 170 L CA 1.692 56.417 54.840 -0.192 0.000 0.745 170 L CB -0.491 41.528 42.059 -0.067 0.000 0.894 170 L HN 0.015 nan 8.230 nan 0.000 0.432 171 R N 0.780 121.201 120.500 -0.133 0.000 2.096 171 R HA -0.227 4.113 4.340 0.000 0.000 0.240 171 R C 2.159 178.423 176.300 -0.059 0.000 1.139 171 R CA 2.130 58.177 56.100 -0.088 0.000 0.952 171 R CB -0.975 29.281 30.300 -0.073 0.000 0.854 171 R HN 0.651 nan 8.270 nan 0.000 0.436 172 K N -0.469 119.873 120.400 -0.096 0.000 2.057 172 K HA -0.119 4.201 4.320 0.000 0.000 0.206 172 K C 1.972 178.689 176.600 0.196 0.000 1.050 172 K CA 1.332 57.630 56.287 0.018 0.000 0.935 172 K CB -0.485 31.982 32.500 -0.055 0.000 0.715 172 K HN 0.050 nan 8.250 nan 0.000 0.439 173 Y N 1.825 122.104 120.300 -0.034 0.000 2.224 173 Y HA -0.051 4.499 4.550 0.000 0.000 0.289 173 Y C 2.207 178.151 175.900 0.074 0.000 1.146 173 Y CA 0.154 58.228 58.100 -0.043 0.000 1.182 173 Y CB -0.721 37.600 38.460 -0.231 0.000 0.983 173 Y HN -0.015 nan 8.280 nan 0.000 0.524 174 L N -0.151 121.161 121.223 0.148 0.000 2.079 174 L HA -0.277 4.063 4.340 0.000 0.000 0.210 174 L C 2.309 179.212 176.870 0.055 0.000 1.081 174 L CA 1.518 56.368 54.840 0.017 0.000 0.752 174 L CB -0.480 41.482 42.059 -0.162 0.000 0.896 174 L HN 0.163 nan 8.230 nan 0.000 0.433 175 K N -0.858 119.603 120.400 0.102 0.000 2.103 175 K HA -0.205 4.116 4.320 0.000 0.000 0.207 175 K C 1.832 178.421 176.600 -0.019 0.000 1.048 175 K CA 1.611 57.911 56.287 0.021 0.000 0.930 175 K CB -0.150 32.356 32.500 0.009 0.000 0.716 175 K HN 0.271 nan 8.250 nan 0.000 0.444 176 Y N -0.368 119.964 120.300 0.052 0.000 2.503 176 Y HA -0.001 4.549 4.550 0.000 0.000 0.277 176 Y C 2.373 178.311 175.900 0.063 0.000 1.102 176 Y CA 0.615 58.751 58.100 0.060 0.000 1.261 176 Y CB 0.295 38.811 38.460 0.093 0.000 1.096 176 Y HN 0.043 nan 8.280 nan 0.000 0.546 177 S N -1.396 114.477 115.700 0.288 0.000 2.502 177 S HA 0.049 4.519 4.470 0.000 0.000 0.215 177 S C 1.742 176.403 174.600 0.102 0.000 1.009 177 S CA -0.287 58.042 58.200 0.215 0.000 0.908 177 S CB 0.101 63.670 63.200 0.615 0.000 0.801 177 S HN 0.074 nan 8.310 nan 0.000 0.505 178 K N 2.404 122.848 120.400 0.074 0.000 2.137 178 K HA -0.248 4.072 4.320 0.000 0.000 0.216 178 K C 1.511 178.146 176.600 0.059 0.000 1.052 178 K CA 1.997 58.305 56.287 0.036 0.000 0.939 178 K CB -0.725 31.766 32.500 -0.016 0.000 0.724 178 K HN 0.448 nan 8.250 nan 0.000 0.465 179 N N 0.774 119.480 118.700 0.010 0.000 2.005 179 N HA -0.207 4.533 4.740 0.000 0.000 0.199 179 N C 2.130 177.625 175.510 -0.025 0.000 1.054 179 N CA 1.765 54.808 53.050 -0.011 0.000 0.864 179 N CB -0.763 37.692 38.487 -0.053 0.000 1.063 179 N HN 0.239 nan 8.380 nan 0.000 0.428 180 I N 1.497 121.997 120.570 -0.117 0.000 2.093 180 I HA -0.335 3.835 4.170 0.000 0.000 0.239 180 I C 2.284 178.345 176.117 -0.093 0.000 1.026 180 I CA 1.476 62.643 61.300 -0.221 0.000 1.295 180 I CB -0.554 37.161 38.000 -0.475 0.000 1.007 180 I HN 0.099 nan 8.210 nan 0.000 0.401 181 L N -0.291 120.995 121.223 0.105 0.000 2.141 181 L HA -0.182 4.158 4.340 0.000 0.000 0.209 181 L C 1.781 178.884 176.870 0.387 0.000 1.094 181 L CA 1.031 56.067 54.840 0.327 0.000 0.763 181 L CB -0.617 41.715 42.059 0.455 0.000 0.908 181 L HN 0.281 nan 8.230 nan 0.000 0.437 182 D N 0.025 120.592 120.400 0.278 0.000 2.348 182 D HA -0.012 4.629 4.640 0.000 0.000 0.211 182 D C 0.864 177.297 176.300 0.221 0.000 0.998 182 D CA 0.052 54.204 54.000 0.254 0.000 0.873 182 D CB 0.098 41.022 40.800 0.205 0.000 0.925 182 D HN 0.360 nan 8.370 nan 0.000 0.524 183 R N 0.713 121.332 120.500 0.197 0.000 2.817 183 R HA 0.044 4.384 4.340 0.000 0.000 0.264 183 R C 0.018 176.497 176.300 0.298 0.000 1.009 183 R CA 0.194 56.400 56.100 0.178 0.000 1.133 183 R CB 0.194 30.534 30.300 0.067 0.000 1.013 183 R HN -0.227 nan 8.270 nan 0.000 0.453 184 Q N 1.359 121.295 119.800 0.226 0.000 3.064 184 Q HA 0.209 4.549 4.340 0.000 0.000 0.258 184 Q C -1.842 174.300 176.000 0.237 0.000 0.972 184 Q CA -0.274 55.675 55.803 0.244 0.000 0.761 184 Q CB 0.951 29.778 28.738 0.148 0.000 1.281 184 Q HN 0.564 nan 8.270 nan 0.000 0.455 185 D N 4.088 124.665 120.400 0.296 0.000 2.295 185 D HA 0.242 4.882 4.640 0.000 0.000 0.248 185 D C -2.299 174.112 176.300 0.186 0.000 1.154 185 D CA -1.445 52.681 54.000 0.209 0.000 0.857 185 D CB 1.219 42.138 40.800 0.198 0.000 1.117 185 D HN 0.334 nan 8.370 nan 0.000 0.468 186 P HA 0.217 nan 4.420 nan 0.000 0.278 186 P C -2.662 174.602 177.300 -0.060 0.000 1.238 186 P CA -1.450 61.655 63.100 0.008 0.000 0.794 186 P CB 0.623 32.333 31.700 0.018 0.000 0.955 187 P HA 0.163 nan 4.420 nan 0.000 0.282 187 P C -0.594 176.559 177.300 -0.245 0.000 1.249 187 P CA -0.206 62.790 63.100 -0.172 0.000 0.806 187 P CB 0.780 32.229 31.700 -0.419 0.000 0.984 188 S N 0.991 116.420 115.700 -0.451 0.000 2.508 188 S HA 0.478 4.948 4.470 0.000 0.000 0.284 188 S C 0.211 174.550 174.600 -0.435 0.000 1.192 188 S CA -0.606 57.269 58.200 -0.542 0.000 1.070 188 S CB 0.977 63.614 63.200 -0.938 0.000 1.004 188 S HN 0.430 nan 8.310 nan 0.000 0.493 189 V N 0.806 120.644 119.914 -0.126 0.000 2.555 189 V HA 0.909 5.029 4.120 0.000 0.000 0.302 189 V C -0.731 175.456 176.094 0.156 0.000 1.038 189 V CA -0.696 61.627 62.300 0.039 0.000 0.887 189 V CB 1.466 33.268 31.823 -0.035 0.000 0.991 189 V HN 0.543 nan 8.190 nan 0.000 0.434 190 V N 4.313 124.373 119.914 0.243 0.000 2.638 190 V HA 0.539 4.659 4.120 0.000 0.000 0.306 190 V C -0.242 175.974 176.094 0.205 0.000 1.052 190 V CA -0.552 61.883 62.300 0.226 0.000 0.885 190 V CB 2.029 34.004 31.823 0.253 0.000 0.999 190 V HN 0.840 nan 8.190 nan 0.000 0.424 191 V N 3.652 123.701 119.914 0.224 0.000 2.472 191 V HA 0.683 4.803 4.120 0.000 0.000 0.290 191 V C 0.285 176.563 176.094 0.306 0.000 1.037 191 V CA 0.095 62.588 62.300 0.320 0.000 0.908 191 V CB 1.993 34.079 31.823 0.439 0.000 0.985 191 V HN 1.007 nan 8.190 nan 0.000 0.454 192 T N 2.791 117.512 114.554 0.278 0.000 2.865 192 T HA 0.717 5.067 4.350 0.000 0.000 0.294 192 T C -0.622 174.146 174.700 0.113 0.000 1.119 192 T CA -0.453 61.763 62.100 0.193 0.000 1.007 192 T CB 1.974 70.916 68.868 0.124 0.000 1.225 192 T HN 0.897 nan 8.240 nan 0.000 0.515 193 S N 0.578 116.335 115.700 0.096 0.000 2.627 193 S HA 0.799 5.269 4.470 0.000 0.000 0.283 193 S C -1.465 173.172 174.600 0.063 0.000 1.127 193 S CA -0.809 57.387 58.200 -0.007 0.000 0.863 193 S CB 2.038 65.254 63.200 0.027 0.000 1.121 193 S HN 0.902 nan 8.310 nan 0.000 0.479 194 H N -0.200 118.808 119.070 -0.103 0.000 2.974 194 H HA 0.672 5.228 4.556 0.000 0.000 0.366 194 H C -1.526 173.751 175.328 -0.084 0.000 1.155 194 H CA -0.090 55.913 56.048 -0.074 0.000 1.186 194 H CB 1.995 31.710 29.762 -0.078 0.000 1.799 194 H HN 0.768 nan 8.280 nan 0.000 0.541 195 Q N 3.708 123.221 119.800 -0.479 0.000 2.296 195 Q HA 0.673 5.013 4.340 0.000 0.000 0.254 195 Q C -1.982 173.853 176.000 -0.275 0.000 0.936 195 Q CA -0.441 55.208 55.803 -0.256 0.000 0.834 195 Q CB 1.595 30.251 28.738 -0.137 0.000 1.340 195 Q HN 0.807 nan 8.270 nan 0.000 0.428 196 A N 4.572 127.303 122.820 -0.148 0.000 2.320 196 A HA 0.930 5.250 4.320 0.000 0.000 0.334 196 A C -2.422 175.132 177.584 -0.051 0.000 1.147 196 A CA -1.708 50.276 52.037 -0.087 0.000 0.820 196 A CB 0.564 19.561 19.000 -0.005 0.000 1.218 196 A HN 0.687 nan 8.150 nan 0.000 0.482 197 P HA 0.205 nan 4.420 nan 0.000 0.267 197 P C 0.714 178.003 177.300 -0.018 0.000 1.209 197 P CA 1.549 64.633 63.100 -0.027 0.000 0.763 197 P CB 0.670 32.356 31.700 -0.022 0.000 0.816 198 G N 2.044 110.833 108.800 -0.017 0.000 2.147 198 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 198 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 198 G C -0.227 174.665 174.900 -0.013 0.000 1.005 198 G CA -0.119 44.973 45.100 -0.013 0.000 0.713 198 G HN 0.618 nan 8.290 nan 0.000 0.515 199 E N -0.386 119.804 120.200 -0.017 0.000 2.340 199 E HA 0.374 4.724 4.350 0.000 0.000 0.273 199 E C -0.095 176.487 176.600 -0.031 0.000 0.891 199 E CA -1.082 55.309 56.400 -0.016 0.000 0.757 199 E CB 1.586 31.285 29.700 -0.002 0.000 1.231 199 E HN 0.227 nan 8.360 nan 0.000 0.439 200 K N 1.869 122.246 120.400 -0.039 0.000 2.485 200 K HA 0.003 4.324 4.320 0.000 0.000 0.277 200 K C 0.183 176.728 176.600 -0.092 0.000 0.990 200 K CA 0.277 56.524 56.287 -0.067 0.000 0.994 200 K CB 0.519 32.975 32.500 -0.073 0.000 0.906 200 K HN 0.321 nan 8.250 nan 0.000 0.488 201 K N 3.018 123.339 120.400 -0.132 0.000 2.448 201 K HA -0.025 4.295 4.320 0.000 0.000 0.278 201 K C -0.714 175.729 176.600 -0.260 0.000 1.009 201 K CA 0.439 56.619 56.287 -0.179 0.000 0.995 201 K CB 0.482 32.853 32.500 -0.216 0.000 0.917 201 K HN 0.365 nan 8.250 nan 0.000 0.481 202 K N 5.142 125.408 120.400 -0.224 0.000 2.413 202 K HA 0.332 4.652 4.320 0.000 0.000 0.257 202 K C -0.803 175.578 176.600 -0.366 0.000 0.946 202 K CA -0.573 55.552 56.287 -0.269 0.000 0.823 202 K CB 1.384 33.813 32.500 -0.118 0.000 1.109 202 K HN 0.457 nan 8.250 nan 0.000 0.427 203 L N 2.998 123.855 121.223 -0.610 0.000 2.307 203 L HA 0.452 4.793 4.340 0.000 0.000 0.282 203 L C -0.114 176.565 176.870 -0.318 0.000 1.051 203 L CA -0.629 53.776 54.840 -0.726 0.000 0.804 203 L CB 1.124 42.300 42.059 -1.471 0.000 1.197 203 L HN 0.505 nan 8.230 nan 0.000 0.431 204 K N 2.651 123.099 120.400 0.080 0.000 2.397 204 K HA 0.468 4.788 4.320 0.000 0.000 0.253 204 K C -1.658 175.277 176.600 0.559 0.000 0.932 204 K CA -0.504 55.993 56.287 0.350 0.000 0.795 204 K CB 2.111 34.711 32.500 0.167 0.000 1.159 204 K HN 0.672 nan 8.250 nan 0.000 0.424 205 c N 5.711 124.653 118.600 0.570 0.000 2.379 205 c HA 0.677 5.248 4.570 0.000 0.000 0.323 205 c C -1.251 172.994 174.090 0.259 0.000 1.262 205 c CA -0.794 55.681 56.329 0.242 0.000 1.581 205 c CB 0.196 42.535 42.510 -0.285 0.000 2.221 205 c HN 0.826 nan 8.230 nan 0.000 0.497 206 L N 6.261 127.634 121.223 0.249 0.000 2.376 206 L HA 0.822 5.162 4.340 0.000 0.000 0.275 206 L C -0.116 176.979 176.870 0.376 0.000 0.987 206 L CA -0.008 55.041 54.840 0.349 0.000 0.828 206 L CB 1.459 43.707 42.059 0.315 0.000 1.249 206 L HN 0.858 nan 8.230 nan 0.000 0.409 207 A N 4.649 127.696 122.820 0.379 0.000 2.317 207 A HA 0.812 5.133 4.320 0.000 0.000 0.327 207 A C -1.434 176.545 177.584 0.658 0.000 1.178 207 A CA -0.277 51.946 52.037 0.309 0.000 0.817 207 A CB 0.608 19.630 19.000 0.037 0.000 1.189 207 A HN 0.894 nan 8.150 nan 0.000 0.489 208 Y N -1.750 118.808 120.300 0.431 0.000 2.705 208 Y HA 0.601 5.151 4.550 0.000 0.000 0.332 208 Y C -0.207 175.873 175.900 0.300 0.000 1.221 208 Y CA -1.213 57.110 58.100 0.372 0.000 1.059 208 Y CB 0.651 39.243 38.460 0.221 0.000 1.298 208 Y HN 0.607 nan 8.280 nan 0.000 0.459 209 D N -0.024 120.552 120.400 0.292 0.000 2.983 209 D HA -0.224 4.416 4.640 0.000 0.000 0.225 209 D C -0.617 175.768 176.300 0.141 0.000 1.174 209 D CA 1.686 55.784 54.000 0.165 0.000 0.831 209 D CB -1.328 39.551 40.800 0.132 0.000 1.104 209 D HN 0.580 nan 8.370 nan 0.000 0.421 210 F N -0.983 119.016 119.950 0.082 0.000 2.509 210 F HA 0.748 5.275 4.527 0.000 0.000 0.334 210 F C -0.463 175.485 175.800 0.247 0.000 1.060 210 F CA -1.286 56.716 58.000 0.003 0.000 0.997 210 F CB 1.257 40.060 39.000 -0.328 0.000 1.271 210 F HN -0.104 nan 8.300 nan 0.000 0.488 211 Y N 0.844 121.352 120.300 0.346 0.000 2.465 211 Y HA 0.435 4.985 4.550 0.000 0.000 0.323 211 Y C -3.060 173.103 175.900 0.438 0.000 1.191 211 Y CA -2.186 56.135 58.100 0.369 0.000 1.082 211 Y CB 2.018 40.631 38.460 0.254 0.000 1.334 211 Y HN 0.437 nan 8.280 nan 0.000 0.449 212 P HA 0.198 nan 4.420 nan 0.000 0.275 212 P C 0.424 177.513 177.300 -0.351 0.000 1.270 212 P CA 0.852 63.506 63.100 -0.743 0.000 0.791 212 P CB 0.773 32.172 31.700 -0.503 0.000 1.089 213 G N -0.543 107.725 108.800 -0.886 0.000 2.421 213 G HA2 -0.142 3.818 3.960 0.000 0.000 0.217 213 G HA3 -0.142 3.818 3.960 0.000 0.000 0.217 213 G C 0.526 175.243 174.900 -0.305 0.000 1.143 213 G CA 0.413 44.792 45.100 -1.202 0.000 0.784 213 G HN 0.376 nan 8.290 nan 0.000 0.541 214 K N 0.681 120.939 120.400 -0.236 0.000 2.437 214 K HA 0.295 4.615 4.320 0.000 0.000 0.277 214 K C -0.623 175.949 176.600 -0.047 0.000 1.073 214 K CA 0.214 56.419 56.287 -0.136 0.000 1.105 214 K CB -0.296 32.102 32.500 -0.169 0.000 0.881 214 K HN 0.224 nan 8.250 nan 0.000 0.475 215 I N 2.276 122.821 120.570 -0.040 0.000 3.004 215 I HA 0.266 4.436 4.170 0.000 0.000 0.305 215 I C -1.864 174.211 176.117 -0.070 0.000 1.312 215 I CA -0.877 60.382 61.300 -0.068 0.000 0.992 215 I CB 2.177 40.032 38.000 -0.242 0.000 1.282 215 I HN 0.737 nan 8.210 nan 0.000 0.449 216 D N 4.743 125.103 120.400 -0.066 0.000 2.481 216 D HA 0.568 5.208 4.640 0.000 0.000 0.246 216 D C -1.699 174.606 176.300 0.007 0.000 1.109 216 D CA -0.183 53.815 54.000 -0.005 0.000 0.845 216 D CB 1.747 42.567 40.800 0.034 0.000 1.160 216 D HN 0.167 nan 8.370 nan 0.000 0.534 217 V N 6.007 125.930 119.914 0.016 0.000 2.443 217 V HA 0.504 4.624 4.120 0.000 0.000 0.293 217 V C -0.489 175.616 176.094 0.019 0.000 1.021 217 V CA -0.692 61.579 62.300 -0.049 0.000 0.848 217 V CB 1.484 33.264 31.823 -0.072 0.000 0.998 217 V HN 0.777 nan 8.190 nan 0.000 0.424 218 H N 1.631 120.623 119.070 -0.130 0.000 3.037 218 H HA 0.475 5.031 4.556 0.000 0.000 0.355 218 H C -2.054 173.160 175.328 -0.190 0.000 1.263 218 H CA -1.081 54.910 56.048 -0.094 0.000 1.129 218 H CB 1.195 30.929 29.762 -0.048 0.000 1.861 218 H HN 0.514 nan 8.280 nan 0.000 0.546 219 W N 1.278 122.598 121.300 0.033 0.000 2.436 219 W HA 0.493 5.153 4.660 0.000 0.000 0.347 219 W C 0.008 176.506 176.519 -0.036 0.000 1.136 219 W CA -0.233 57.109 57.345 -0.005 0.000 1.286 219 W CB 2.016 31.539 29.460 0.105 0.000 1.253 219 W HN 0.789 nan 8.180 nan 0.000 0.617 220 T N -0.323 114.345 114.554 0.190 0.000 2.893 220 T HA 0.513 4.863 4.350 0.000 0.000 0.293 220 T C -1.045 173.618 174.700 -0.063 0.000 1.027 220 T CA -1.182 60.916 62.100 -0.002 0.000 0.988 220 T CB 1.865 70.599 68.868 -0.224 0.000 1.043 220 T HN 0.514 nan 8.240 nan 0.000 0.461 221 R N 2.346 122.716 120.500 -0.216 0.000 2.272 221 R HA 0.536 4.877 4.340 0.000 0.000 0.323 221 R C 0.706 176.848 176.300 -0.262 0.000 1.002 221 R CA 0.257 56.034 56.100 -0.538 0.000 0.900 221 R CB -0.008 29.981 30.300 -0.518 0.000 1.151 221 R HN 1.320 nan 8.270 nan 0.000 0.507 222 A N 2.844 125.551 122.820 -0.189 0.000 2.847 222 A HA -0.216 4.104 4.320 0.000 0.000 0.263 222 A C 1.019 178.589 177.584 -0.025 0.000 1.391 222 A CA 1.405 53.401 52.037 -0.068 0.000 0.866 222 A CB -1.986 16.974 19.000 -0.066 0.000 1.057 222 A HN 1.508 nan 8.150 nan 0.000 0.673 223 G N -2.034 106.757 108.800 -0.016 0.000 2.201 223 G HA2 -0.112 3.848 3.960 0.000 0.000 0.212 223 G HA3 -0.112 3.848 3.960 0.000 0.000 0.212 223 G C -0.171 174.727 174.900 -0.004 0.000 0.994 223 G CA 0.927 46.038 45.100 0.019 0.000 0.644 223 G HN 1.617 nan 8.290 nan 0.000 0.508 224 E N 0.870 121.050 120.200 -0.034 0.000 2.156 224 E HA 0.523 4.873 4.350 0.000 0.000 0.279 224 E C 0.482 177.068 176.600 -0.023 0.000 0.965 224 E CA -0.660 55.723 56.400 -0.028 0.000 0.789 224 E CB 1.782 31.463 29.700 -0.031 0.000 1.098 224 E HN 0.344 nan 8.360 nan 0.000 0.397 225 V N 4.818 124.724 119.914 -0.012 0.000 2.617 225 V HA -0.058 4.062 4.120 0.000 0.000 0.304 225 V C -0.579 175.542 176.094 0.046 0.000 1.040 225 V CA 0.537 62.852 62.300 0.024 0.000 1.149 225 V CB 1.043 32.829 31.823 -0.062 0.000 0.914 225 V HN 0.696 nan 8.190 nan 0.000 0.487 226 Q N 4.375 124.246 119.800 0.119 0.000 2.293 226 Q HA 0.349 4.689 4.340 0.000 0.000 0.261 226 Q C -0.390 175.691 176.000 0.134 0.000 0.960 226 Q CA -0.593 55.285 55.803 0.126 0.000 0.882 226 Q CB 1.681 30.532 28.738 0.187 0.000 1.275 226 Q HN 0.898 nan 8.270 nan 0.000 0.445 227 E N 4.785 125.034 120.200 0.083 0.000 2.351 227 E HA 0.103 4.453 4.350 0.000 0.000 0.266 227 E C -2.058 174.594 176.600 0.087 0.000 1.031 227 E CA -1.070 55.371 56.400 0.068 0.000 0.911 227 E CB 0.461 30.184 29.700 0.037 0.000 0.986 227 E HN 0.217 nan 8.360 nan 0.000 0.446 228 P HA 0.011 nan 4.420 nan 0.000 0.271 228 P C -0.191 177.148 177.300 0.065 0.000 1.218 228 P CA 0.056 63.225 63.100 0.116 0.000 0.780 228 P CB 1.304 33.088 31.700 0.140 0.000 0.901 229 E N 1.159 121.388 120.200 0.049 0.000 2.250 229 E HA 0.023 4.373 4.350 0.000 0.000 0.192 229 E C -0.224 176.402 176.600 0.043 0.000 0.986 229 E CA 0.185 56.600 56.400 0.026 0.000 0.849 229 E CB 0.165 29.863 29.700 -0.004 0.000 0.797 229 E HN 0.282 nan 8.360 nan 0.000 0.482 230 L N 0.348 121.615 121.223 0.075 0.000 2.549 230 L HA 0.435 4.775 4.340 0.000 0.000 0.259 230 L C -1.325 175.612 176.870 0.112 0.000 0.934 230 L CA -0.466 54.431 54.840 0.096 0.000 0.865 230 L CB 1.878 44.012 42.059 0.125 0.000 1.352 230 L HN -0.160 nan 8.230 nan 0.000 0.410 231 R N 1.713 122.232 120.500 0.031 0.000 2.943 231 R HA 0.988 5.328 4.340 0.000 0.000 0.246 231 R C -1.005 175.098 176.300 -0.328 0.000 1.201 231 R CA -0.608 55.422 56.100 -0.117 0.000 1.056 231 R CB 2.183 32.418 30.300 -0.107 0.000 1.243 231 R HN 0.935 nan 8.270 nan 0.000 0.498 232 G N 0.995 109.299 108.800 -0.827 0.000 2.443 232 G HA2 0.353 4.313 3.960 0.000 0.000 0.303 232 G HA3 0.353 4.313 3.960 0.000 0.000 0.303 232 G C -2.238 171.585 174.900 -1.795 0.000 1.613 232 G CA -0.791 43.504 45.100 -1.343 0.000 0.879 232 G HN 0.647 nan 8.290 nan 0.000 0.632 233 D N -1.326 118.460 120.400 -1.024 0.000 2.654 233 D HA 0.675 5.315 4.640 0.000 0.000 0.231 233 D C -0.833 175.377 176.300 -0.150 0.000 1.239 233 D CA -0.707 52.994 54.000 -0.499 0.000 0.790 233 D CB 2.110 42.791 40.800 -0.197 0.000 1.480 233 D HN 0.625 nan 8.370 nan 0.000 0.442 234 V N -0.053 119.862 119.914 0.002 0.000 3.049 234 V HA 0.623 4.743 4.120 0.000 0.000 0.309 234 V C -1.432 174.496 176.094 -0.276 0.000 1.148 234 V CA -0.949 61.297 62.300 -0.091 0.000 0.990 234 V CB 1.965 33.729 31.823 -0.098 0.000 1.039 234 V HN 0.725 nan 8.190 nan 0.000 0.430 235 L N 2.605 123.564 121.223 -0.439 0.000 2.333 235 L HA 0.647 4.987 4.340 0.000 0.000 0.280 235 L C -0.744 175.783 176.870 -0.570 0.000 1.004 235 L CA 0.077 54.488 54.840 -0.714 0.000 0.820 235 L CB 1.429 43.072 42.059 -0.693 0.000 1.247 235 L HN 0.655 nan 8.230 nan 0.000 0.416 236 H N 4.349 123.260 119.070 -0.264 0.000 2.690 236 H HA 0.224 4.780 4.556 0.000 0.000 0.280 236 H C 0.412 175.662 175.328 -0.130 0.000 1.138 236 H CA -0.086 55.878 56.048 -0.140 0.000 1.241 236 H CB 1.001 30.707 29.762 -0.094 0.000 1.394 236 H HN 0.781 nan 8.280 nan 0.000 0.489 237 N N 3.087 121.776 118.700 -0.019 0.000 2.025 237 N HA -0.147 4.593 4.740 0.000 0.000 0.194 237 N C 2.292 177.824 175.510 0.037 0.000 1.044 237 N CA 1.763 54.815 53.050 0.003 0.000 0.851 237 N CB -0.169 38.320 38.487 0.002 0.000 1.036 237 N HN 0.689 nan 8.380 nan 0.000 0.422 238 G N 0.121 108.941 108.800 0.033 0.000 2.517 238 G HA2 -0.335 3.625 3.960 0.000 0.000 0.222 238 G HA3 -0.335 3.625 3.960 0.000 0.000 0.222 238 G C 1.513 176.418 174.900 0.009 0.000 1.109 238 G CA 1.007 46.124 45.100 0.028 0.000 0.746 238 G HN 0.412 nan 8.290 nan 0.000 0.576 239 N N 0.564 119.268 118.700 0.008 0.000 2.305 239 N HA 0.035 4.775 4.740 0.000 0.000 0.179 239 N C 1.797 177.284 175.510 -0.040 0.000 1.019 239 N CA 1.532 54.574 53.050 -0.012 0.000 0.869 239 N CB -0.047 38.443 38.487 0.005 0.000 1.000 239 N HN 0.424 nan 8.380 nan 0.000 0.431 240 G N 0.458 109.236 108.800 -0.037 0.000 2.132 240 G HA2 -0.223 3.737 3.960 0.000 0.000 0.234 240 G HA3 -0.223 3.737 3.960 0.000 0.000 0.234 240 G C 0.076 174.961 174.900 -0.025 0.000 0.989 240 G CA 0.836 45.880 45.100 -0.094 0.000 0.676 240 G HN 0.717 nan 8.290 nan 0.000 0.522 241 T N -2.434 112.121 114.554 0.002 0.000 2.924 241 T HA 0.769 5.119 4.350 0.000 0.000 0.291 241 T C -0.443 174.168 174.700 -0.148 0.000 1.045 241 T CA -0.980 61.150 62.100 0.049 0.000 1.015 241 T CB 2.528 71.436 68.868 0.067 0.000 1.103 241 T HN 0.321 nan 8.240 nan 0.000 0.496 242 Y N -0.078 120.015 120.300 -0.346 0.000 2.602 242 Y HA 0.662 5.212 4.550 0.000 0.000 0.330 242 Y C 0.517 176.034 175.900 -0.638 0.000 1.114 242 Y CA -0.853 56.898 58.100 -0.581 0.000 1.182 242 Y CB 2.132 40.058 38.460 -0.890 0.000 1.305 242 Y HN 0.654 nan 8.280 nan 0.000 0.502 243 Q N 0.739 120.491 119.800 -0.081 0.000 2.284 243 Q HA 0.523 4.863 4.340 0.000 0.000 0.269 243 Q C -1.602 174.618 176.000 0.366 0.000 1.026 243 Q CA -0.706 55.257 55.803 0.267 0.000 0.831 243 Q CB 2.603 31.567 28.738 0.376 0.000 1.322 243 Q HN 0.568 nan 8.270 nan 0.000 0.419 244 S N 2.270 118.275 115.700 0.509 0.000 2.571 244 S HA 0.804 5.274 4.470 0.000 0.000 0.284 244 S C -1.994 172.788 174.600 0.304 0.000 1.128 244 S CA -0.526 57.816 58.200 0.236 0.000 0.970 244 S CB 0.659 64.013 63.200 0.257 0.000 1.039 244 S HN 0.537 nan 8.310 nan 0.000 0.485 245 W N 2.991 124.384 121.300 0.154 0.000 2.962 245 W HA 0.869 5.529 4.660 0.000 0.000 0.341 245 W C -2.025 174.572 176.519 0.129 0.000 1.155 245 W CA -1.011 56.415 57.345 0.135 0.000 1.165 245 W CB 0.587 30.123 29.460 0.127 0.000 1.435 245 W HN 0.426 nan 8.180 nan 0.000 0.546 246 V N 2.214 122.361 119.914 0.388 0.000 2.808 246 V HA 0.628 4.748 4.120 0.000 0.000 0.308 246 V C -1.090 175.318 176.094 0.524 0.000 1.099 246 V CA -1.082 61.427 62.300 0.348 0.000 0.920 246 V CB 1.763 33.745 31.823 0.265 0.000 1.014 246 V HN 0.568 nan 8.190 nan 0.000 0.425 247 V N 4.478 124.608 119.914 0.360 0.000 2.487 247 V HA 0.647 4.767 4.120 0.000 0.000 0.298 247 V C -0.359 175.743 176.094 0.014 0.000 1.028 247 V CA -0.655 61.759 62.300 0.189 0.000 0.860 247 V CB 2.051 33.949 31.823 0.125 0.000 0.991 247 V HN 0.763 nan 8.190 nan 0.000 0.427 248 V N 1.833 121.583 119.914 -0.274 0.000 2.667 248 V HA 0.991 5.111 4.120 0.000 0.000 0.308 248 V C 0.162 176.041 176.094 -0.359 0.000 1.048 248 V CA -0.919 61.190 62.300 -0.318 0.000 0.928 248 V CB 1.733 33.259 31.823 -0.495 0.000 1.004 248 V HN 1.016 nan 8.190 nan 0.000 0.444 249 A N 3.879 126.561 122.820 -0.231 0.000 2.256 249 A HA 0.731 5.051 4.320 0.000 0.000 0.317 249 A C -0.032 177.416 177.584 -0.227 0.000 1.318 249 A CA -0.290 51.616 52.037 -0.217 0.000 0.894 249 A CB 0.805 19.735 19.000 -0.118 0.000 1.165 249 A HN 2.080 nan 8.150 nan 0.000 0.525 250 V N 1.832 121.540 119.914 -0.343 0.000 2.686 250 V HA 0.501 4.621 4.120 0.000 0.000 0.295 250 V C -2.472 173.541 176.094 -0.133 0.000 1.055 250 V CA -1.747 60.376 62.300 -0.296 0.000 1.050 250 V CB 0.520 32.024 31.823 -0.532 0.000 0.984 250 V HN 0.667 nan 8.190 nan 0.000 0.482 251 P HA 0.185 nan 4.420 nan 0.000 0.272 251 P C -2.107 175.181 177.300 -0.019 0.000 1.243 251 P CA -0.772 62.321 63.100 -0.012 0.000 0.803 251 P CB -0.363 31.354 31.700 0.028 0.000 0.974 252 P HA -0.153 nan 4.420 nan 0.000 0.216 252 P C 0.122 177.425 177.300 0.006 0.000 1.153 252 P CA 1.568 64.664 63.100 -0.007 0.000 0.858 252 P CB 0.175 31.874 31.700 -0.001 0.000 0.789 253 Q N -0.261 119.551 119.800 0.020 0.000 2.323 253 Q HA 0.421 4.761 4.340 0.000 0.000 0.271 253 Q C -1.774 174.260 176.000 0.056 0.000 1.048 253 Q CA -0.660 55.164 55.803 0.035 0.000 0.792 253 Q CB 1.676 30.431 28.738 0.030 0.000 1.280 253 Q HN -0.169 nan 8.270 nan 0.000 0.441 254 D N 2.039 122.488 120.400 0.082 0.000 2.530 254 D HA 0.115 4.755 4.640 0.000 0.000 0.193 254 D C -0.562 175.835 176.300 0.161 0.000 1.243 254 D CA -0.152 53.923 54.000 0.125 0.000 0.803 254 D CB 1.988 42.893 40.800 0.175 0.000 1.955 254 D HN 0.562 nan 8.370 nan 0.000 0.529 255 T N 0.676 115.312 114.554 0.136 0.000 3.051 255 T HA 0.290 4.640 4.350 0.000 0.000 0.255 255 T C 1.020 175.822 174.700 0.171 0.000 1.085 255 T CA 0.681 62.862 62.100 0.135 0.000 1.109 255 T CB 0.014 68.931 68.868 0.083 0.000 0.921 255 T HN 0.614 nan 8.240 nan 0.000 0.488 256 A N 3.392 126.305 122.820 0.156 0.000 2.615 256 A HA 0.171 4.491 4.320 0.000 0.000 0.240 256 A C -2.361 175.337 177.584 0.189 0.000 1.003 256 A CA -0.530 51.564 52.037 0.095 0.000 0.778 256 A CB -0.311 18.666 19.000 -0.038 0.000 0.907 256 A HN 0.170 nan 8.150 nan 0.000 0.507 257 P HA 0.367 nan 4.420 nan 0.000 0.281 257 P C -1.050 176.390 177.300 0.234 0.000 1.252 257 P CA 0.138 63.376 63.100 0.230 0.000 0.778 257 P CB 0.347 32.134 31.700 0.145 0.000 0.895 258 Y N 0.788 121.285 120.300 0.329 0.000 2.360 258 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 258 Y C 0.795 177.009 175.900 0.522 0.000 1.039 258 Y CA 0.187 58.514 58.100 0.378 0.000 1.109 258 Y CB 1.657 40.273 38.460 0.259 0.000 1.201 258 Y HN 0.254 nan 8.280 nan 0.000 0.458 259 S N 1.431 117.497 115.700 0.609 0.000 2.570 259 S HA 0.457 4.927 4.470 0.000 0.000 0.286 259 S C -1.378 173.369 174.600 0.245 0.000 1.099 259 S CA -0.703 57.769 58.200 0.454 0.000 0.913 259 S CB 1.640 65.049 63.200 0.350 0.000 1.085 259 S HN 0.771 nan 8.310 nan 0.000 0.480 260 c N 3.437 121.963 118.600 -0.123 0.000 2.341 260 c HA 0.580 5.150 4.570 0.000 0.000 0.338 260 c C -0.496 173.501 174.090 -0.155 0.000 1.257 260 c CA -0.369 55.606 56.329 -0.589 0.000 1.883 260 c CB -0.804 41.152 42.510 -0.922 0.000 2.334 260 c HN 0.923 nan 8.230 nan 0.000 0.524 261 H N 3.853 122.554 119.070 -0.615 0.000 2.505 261 H HA 0.537 5.093 4.556 0.000 0.000 0.338 261 H C -0.868 174.201 175.328 -0.431 0.000 1.057 261 H CA -0.720 55.018 56.048 -0.516 0.000 1.202 261 H CB 1.739 31.098 29.762 -0.672 0.000 1.466 261 H HN 0.452 nan 8.280 nan 0.000 0.499 262 V N 4.447 124.263 119.914 -0.164 0.000 2.444 262 V HA 0.161 4.282 4.120 0.000 0.000 0.294 262 V C -0.393 175.645 176.094 -0.094 0.000 1.022 262 V CA -0.683 61.530 62.300 -0.145 0.000 0.850 262 V CB 1.706 33.419 31.823 -0.184 0.000 0.992 262 V HN 0.777 nan 8.190 nan 0.000 0.426 263 Q N 4.136 123.903 119.800 -0.054 0.000 2.316 263 Q HA 0.592 4.932 4.340 0.000 0.000 0.264 263 Q C -1.066 174.918 176.000 -0.026 0.000 0.987 263 Q CA -0.579 55.206 55.803 -0.030 0.000 0.852 263 Q CB 2.665 31.403 28.738 -0.001 0.000 1.287 263 Q HN 0.805 nan 8.270 nan 0.000 0.448 264 H N 0.356 119.338 119.070 -0.147 0.000 3.046 264 H HA 0.072 4.628 4.556 0.000 0.000 0.363 264 H C 0.370 175.636 175.328 -0.104 0.000 1.203 264 H CA 0.070 56.017 56.048 -0.168 0.000 1.169 264 H CB 2.019 31.628 29.762 -0.255 0.000 1.851 264 H HN 0.779 nan 8.280 nan 0.000 0.546 265 S N 2.065 117.360 115.700 -0.675 0.000 2.407 265 S HA -0.248 4.222 4.470 0.000 0.000 0.235 265 S C 1.831 176.320 174.600 -0.185 0.000 1.036 265 S CA 1.799 59.761 58.200 -0.398 0.000 1.013 265 S CB -0.504 62.439 63.200 -0.428 0.000 0.820 265 S HN 0.585 nan 8.310 nan 0.000 0.476 266 S N 0.950 116.625 115.700 -0.043 0.000 2.561 266 S HA 0.265 4.735 4.470 0.000 0.000 0.225 266 S C 0.498 175.156 174.600 0.097 0.000 0.977 266 S CA -0.268 58.018 58.200 0.143 0.000 0.926 266 S CB -0.642 62.752 63.200 0.322 0.000 0.769 266 S HN 0.516 nan 8.310 nan 0.000 0.533 267 L N 1.255 122.520 121.223 0.071 0.000 2.282 267 L HA 0.585 4.925 4.340 0.000 0.000 0.288 267 L C 1.292 178.157 176.870 -0.007 0.000 1.033 267 L CA -0.425 54.429 54.840 0.024 0.000 0.807 267 L CB 1.437 43.503 42.059 0.012 0.000 1.209 267 L HN 0.183 nan 8.230 nan 0.000 0.423 268 A N 2.845 125.659 122.820 -0.009 0.000 1.968 268 A HA 0.018 4.338 4.320 0.000 0.000 0.217 268 A C 0.770 178.341 177.584 -0.022 0.000 1.169 268 A CA 1.051 53.078 52.037 -0.016 0.000 0.638 268 A CB 0.082 19.075 19.000 -0.012 0.000 0.812 268 A HN 0.688 nan 8.150 nan 0.000 0.446 269 Q N -0.475 119.309 119.800 -0.026 0.000 2.372 269 Q HA 0.388 4.728 4.340 0.000 0.000 0.273 269 Q C -2.894 173.079 176.000 -0.044 0.000 1.078 269 Q CA -2.274 53.509 55.803 -0.033 0.000 0.806 269 Q CB 1.859 30.576 28.738 -0.035 0.000 1.332 269 Q HN 0.216 nan 8.270 nan 0.000 0.435 270 P HA 0.020 nan 4.420 nan 0.000 0.266 270 P C -0.588 176.650 177.300 -0.104 0.000 1.195 270 P CA -0.433 62.626 63.100 -0.067 0.000 0.768 270 P CB 0.647 32.314 31.700 -0.054 0.000 0.838 271 L N 4.764 125.917 121.223 -0.117 0.000 2.275 271 L HA 0.326 4.666 4.340 0.000 0.000 0.288 271 L C -0.747 176.013 176.870 -0.184 0.000 1.046 271 L CA -0.458 54.304 54.840 -0.129 0.000 0.805 271 L CB 1.133 43.124 42.059 -0.113 0.000 1.193 271 L HN 0.103 nan 8.230 nan 0.000 0.426 272 V N 6.051 125.849 119.914 -0.194 0.000 2.409 272 V HA 0.523 4.643 4.120 0.000 0.000 0.291 272 V C -0.485 175.539 176.094 -0.117 0.000 1.020 272 V CA -0.693 61.461 62.300 -0.243 0.000 0.848 272 V CB 1.823 33.424 31.823 -0.370 0.000 0.990 272 V HN 0.499 nan 8.190 nan 0.000 0.430 273 V N 7.695 127.562 119.914 -0.078 0.000 2.378 273 V HA 0.464 4.584 4.120 0.000 0.000 0.288 273 V C -2.183 173.962 176.094 0.086 0.000 1.016 273 V CA -1.573 60.728 62.300 0.000 0.000 0.840 273 V CB 2.206 34.029 31.823 0.001 0.000 0.994 273 V HN 0.731 nan 8.190 nan 0.000 0.431 274 P HA 0.185 nan 4.420 nan 0.000 0.284 274 P C -1.310 176.186 177.300 0.327 0.000 1.258 274 P CA -0.669 62.572 63.100 0.233 0.000 0.824 274 P CB 1.431 33.220 31.700 0.148 0.000 1.038 275 W N 3.258 124.717 121.300 0.265 0.000 2.283 275 W HA 0.203 4.863 4.660 0.000 0.000 0.317 275 W C -0.069 176.543 176.519 0.156 0.000 1.042 275 W CA -0.452 57.038 57.345 0.242 0.000 1.348 275 W CB 0.592 30.237 29.460 0.308 0.000 1.216 275 W HN 0.242 nan 8.180 nan 0.000 0.404 276 E N 5.329 125.264 120.200 -0.442 0.000 1.775 276 E HA 0.088 4.438 4.350 0.000 0.000 0.266 276 E C 1.260 177.283 176.600 -0.962 0.000 1.191 276 E CA 0.237 56.334 56.400 -0.506 0.000 1.048 276 E CB 0.465 30.009 29.700 -0.261 0.000 1.081 276 E HN 0.713 nan 8.360 nan 0.000 0.434 277 A N 2.983 125.058 122.820 -1.243 0.000 1.869 277 A HA -0.210 4.110 4.320 0.000 0.000 0.218 277 A C 0.945 178.190 177.584 -0.565 0.000 1.203 277 A CA 1.372 52.596 52.037 -1.354 0.000 0.638 277 A CB -0.155 18.439 19.000 -0.677 0.000 0.831 277 A HN 0.613 nan 8.150 nan 0.000 0.450 278 S N 0.000 115.500 115.700 -0.333 0.000 2.498 278 S HA 0.000 4.470 4.470 0.000 0.000 0.327 278 S CA 0.000 58.092 58.200 -0.179 0.000 1.107 278 S CB 0.000 63.100 63.200 -0.166 0.000 0.593 278 S HN 0.000 nan 8.310 nan 0.000 0.517