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 3ov3_1_A DATA FIRST_RESID 5 DATA SEQUENCE HALRREQRAQ GPATIMAIGT ATPPNLYEQS TFPDFYFRVT NSDDKQELKK DATA SEQUENCE KFRRMCEKTM VKKRYLHLTE EILKERPKLC SYKEASFDDR QDIVVEEIPR DATA SEQUENCE LAKEAAEKAI KEWGRPKSEI THLVFCSISG IDMPGADYRL ATLLGLPLTV DATA SEQUENCE NRLMIYSQAC HMGAAMLRIA KDLAENNRGA RVLVVACEIT VLSFRGPNEG DATA SEQUENCE DFEALAFQAG FGDGAGAVVV GADPLEGIEK PIYEIAAAMQ ETVAESQGAV DATA SEQUENCE GGHLRAFGWT FYFLNQLPAI IADNLGRSLE RALAPLGVRE WNDVFWVAHP DATA SEQUENCE GNWAIIDAIE AKLQLSPDKL STARHVFTEY GNMQSATVYF VMDELRKRSA DATA SEQUENCE VEGRSTTGDG LQWGVLLGFG PGLSIETVVL RSMPLHH 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 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.333 175.328 0.008 0.000 0.993 5 H CA 0.000 56.053 56.048 0.008 0.000 1.023 5 H CB 0.000 29.766 29.762 0.007 0.000 1.292 6 A N 1.030 123.937 122.820 0.144 0.000 1.902 6 A HA -0.080 4.241 4.320 0.002 0.000 0.217 6 A C 2.086 179.698 177.584 0.048 0.000 1.181 6 A CA 1.915 53.997 52.037 0.076 0.000 0.623 6 A CB -0.663 18.372 19.000 0.057 0.000 0.818 6 A HN 0.317 nan 8.150 nan 0.000 0.443 7 L N -0.720 120.529 121.223 0.044 0.000 2.017 7 L HA -0.134 4.207 4.340 0.002 0.000 0.208 7 L C 2.490 179.367 176.870 0.012 0.000 1.073 7 L CA 2.307 57.162 54.840 0.025 0.000 0.745 7 L CB -0.361 41.712 42.059 0.023 0.000 0.894 7 L HN 0.346 nan 8.230 nan 0.000 0.432 8 R N -0.089 120.409 120.500 -0.003 0.000 2.096 8 R HA -0.162 4.179 4.340 0.002 0.000 0.240 8 R C 2.426 178.719 176.300 -0.013 0.000 1.139 8 R CA 1.876 57.958 56.100 -0.030 0.000 0.952 8 R CB -0.338 29.903 30.300 -0.099 0.000 0.854 8 R HN 0.333 nan 8.270 nan 0.000 0.436 9 R N -0.067 120.436 120.500 0.004 0.000 2.115 9 R HA -0.089 4.252 4.340 0.002 0.000 0.230 9 R C 2.106 178.414 176.300 0.014 0.000 1.111 9 R CA 1.547 57.654 56.100 0.012 0.000 0.976 9 R CB -0.152 30.164 30.300 0.027 0.000 0.870 9 R HN 0.445 nan 8.270 nan 0.000 0.445 10 E N 0.255 120.464 120.200 0.016 0.000 2.076 10 E HA -0.108 4.243 4.350 0.002 0.000 0.190 10 E C 1.845 178.455 176.600 0.016 0.000 0.979 10 E CA 0.584 56.994 56.400 0.017 0.000 0.807 10 E CB 0.146 29.857 29.700 0.018 0.000 0.761 10 E HN 0.228 nan 8.360 nan 0.000 0.454 11 Q N 0.816 120.625 119.800 0.014 0.000 2.488 11 Q HA -0.027 4.314 4.340 0.002 0.000 0.211 11 Q C 0.717 176.727 176.000 0.017 0.000 0.967 11 Q CA 0.516 56.330 55.803 0.017 0.000 0.926 11 Q CB -0.151 28.597 28.738 0.016 0.000 0.992 11 Q HN 0.294 nan 8.270 nan 0.000 0.506 12 R N -0.966 119.541 120.500 0.011 0.000 2.598 12 R HA 0.703 5.044 4.340 0.002 0.000 0.279 12 R C -0.270 176.037 176.300 0.012 0.000 0.984 12 R CA -0.354 55.751 56.100 0.008 0.000 0.999 12 R CB 0.950 31.249 30.300 -0.001 0.000 1.114 12 R HN -0.145 nan 8.270 nan 0.000 0.493 13 A N 1.385 124.211 122.820 0.010 0.000 2.327 13 A HA 0.107 4.428 4.320 0.002 0.000 0.255 13 A C 0.509 178.101 177.584 0.013 0.000 1.099 13 A CA -0.343 51.702 52.037 0.013 0.000 0.801 13 A CB 0.466 19.472 19.000 0.011 0.000 1.062 13 A HN 0.955 nan 8.150 nan 0.000 0.496 14 Q N -0.177 119.633 119.800 0.016 0.000 2.442 14 Q HA 0.165 4.506 4.340 0.002 0.000 0.228 14 Q C 1.001 177.012 176.000 0.019 0.000 0.902 14 Q CA 0.768 56.581 55.803 0.017 0.000 0.933 14 Q CB 0.412 29.161 28.738 0.018 0.000 1.071 14 Q HN 0.838 nan 8.270 nan 0.000 0.562 15 G N 1.851 110.664 108.800 0.021 0.000 2.887 15 G HA2 0.480 4.440 3.960 0.002 0.000 0.277 15 G HA3 0.480 4.440 3.960 0.002 0.000 0.277 15 G C -2.636 172.279 174.900 0.026 0.000 1.346 15 G CA -1.070 44.045 45.100 0.026 0.000 1.058 15 G HN -0.110 nan 8.290 nan 0.000 0.535 16 P HA 0.387 nan 4.420 nan 0.000 0.277 16 P C -0.017 177.301 177.300 0.030 0.000 1.240 16 P CA -0.071 63.050 63.100 0.035 0.000 0.798 16 P CB 1.152 32.885 31.700 0.055 0.000 0.979 17 A N 2.165 124.997 122.820 0.020 0.000 2.561 17 A HA 0.262 4.582 4.320 0.002 0.000 0.234 17 A C 0.451 178.054 177.584 0.032 0.000 1.055 17 A CA 0.822 52.866 52.037 0.013 0.000 0.756 17 A CB -0.738 18.261 19.000 -0.002 0.000 0.986 17 A HN 0.549 nan 8.150 nan 0.000 0.505 18 T N 2.233 116.803 114.554 0.026 0.000 2.886 18 T HA 0.512 4.863 4.350 0.002 0.000 0.292 18 T C -0.318 174.404 174.700 0.036 0.000 1.012 18 T CA -0.255 61.871 62.100 0.044 0.000 0.982 18 T CB 0.399 69.291 68.868 0.040 0.000 1.018 18 T HN 0.453 nan 8.240 nan 0.000 0.451 19 I N 4.837 125.453 120.570 0.077 0.000 2.352 19 I HA 0.251 4.422 4.170 0.002 0.000 0.290 19 I C 1.184 177.324 176.117 0.038 0.000 1.036 19 I CA 0.077 61.419 61.300 0.071 0.000 1.336 19 I CB 1.008 39.106 38.000 0.164 0.000 1.407 19 I HN 0.639 nan 8.210 nan 0.000 0.497 20 M N 5.248 124.843 119.600 -0.007 0.000 2.367 20 M HA 0.405 4.886 4.480 0.002 0.000 0.256 20 M C 0.172 176.496 176.300 0.040 0.000 1.091 20 M CA 0.181 55.492 55.300 0.019 0.000 1.049 20 M CB 0.669 33.280 32.600 0.019 0.000 1.406 20 M HN 0.721 nan 8.290 nan 0.000 0.498 21 A N 0.797 123.620 122.820 0.004 0.000 2.590 21 A HA 0.703 5.024 4.320 0.002 0.000 0.296 21 A C -1.660 175.923 177.584 -0.003 0.000 1.050 21 A CA -0.661 51.386 52.037 0.017 0.000 0.697 21 A CB 1.109 20.143 19.000 0.057 0.000 1.277 21 A HN 0.192 nan 8.150 nan 0.000 0.411 22 I N 1.156 121.725 120.570 -0.002 0.000 2.533 22 I HA 0.646 4.817 4.170 0.002 0.000 0.290 22 I C 0.500 176.579 176.117 -0.064 0.000 1.056 22 I CA -0.455 60.837 61.300 -0.014 0.000 1.057 22 I CB 2.581 40.596 38.000 0.023 0.000 1.240 22 I HN 0.871 nan 8.210 nan 0.000 0.423 23 G N 2.840 111.573 108.800 -0.112 0.000 2.524 23 G HA2 0.783 4.744 3.960 0.002 0.000 0.310 23 G HA3 0.783 4.744 3.960 0.002 0.000 0.310 23 G C -0.904 173.840 174.900 -0.260 0.000 1.279 23 G CA -0.494 44.512 45.100 -0.157 0.000 0.974 23 G HN 0.545 nan 8.290 nan 0.000 0.484 24 T N -2.021 112.334 114.554 -0.331 0.000 2.906 24 T HA 0.878 5.229 4.350 0.002 0.000 0.295 24 T C -0.399 174.131 174.700 -0.283 0.000 1.075 24 T CA -0.471 61.318 62.100 -0.519 0.000 1.005 24 T CB 2.134 70.299 68.868 -1.172 0.000 1.136 24 T HN 1.810 nan 8.240 nan 0.000 0.498 25 A N 1.202 123.932 122.820 -0.151 0.000 2.606 25 A HA 0.955 5.275 4.320 0.002 0.000 0.293 25 A C -0.226 177.436 177.584 0.130 0.000 1.082 25 A CA -0.705 51.328 52.037 -0.006 0.000 0.685 25 A CB 1.493 20.480 19.000 -0.022 0.000 1.284 25 A HN 1.614 nan 8.150 nan 0.000 0.408 26 T N -0.798 113.802 114.554 0.078 0.000 2.883 26 T HA 0.822 5.173 4.350 0.002 0.000 0.296 26 T C -3.030 171.735 174.700 0.108 0.000 1.117 26 T CA -1.794 60.362 62.100 0.093 0.000 1.006 26 T CB 1.232 70.082 68.868 -0.031 0.000 1.191 26 T HN 0.381 nan 8.240 nan 0.000 0.508 27 P HA 0.198 nan 4.420 nan 0.000 0.271 27 P C -1.942 175.492 177.300 0.224 0.000 1.233 27 P CA -1.072 62.160 63.100 0.220 0.000 0.795 27 P CB -0.039 31.832 31.700 0.286 0.000 0.936 28 P HA 0.073 nan 4.420 nan 0.000 0.261 28 P C -0.547 176.864 177.300 0.185 0.000 1.268 28 P CA 0.588 63.790 63.100 0.170 0.000 0.833 28 P CB 0.168 31.932 31.700 0.106 0.000 1.231 29 N N 1.449 120.274 118.700 0.208 0.000 2.462 29 N HA 0.146 4.887 4.740 0.002 0.000 0.242 29 N C -0.287 175.253 175.510 0.049 0.000 1.010 29 N CA -0.532 52.560 53.050 0.071 0.000 0.939 29 N CB 1.168 39.702 38.487 0.079 0.000 1.127 29 N HN 0.037 nan 8.380 nan 0.000 0.509 30 L N 3.510 124.672 121.223 -0.102 0.000 2.462 30 L HA 0.154 4.495 4.340 0.002 0.000 0.272 30 L C -1.159 175.439 176.870 -0.453 0.000 1.166 30 L CA 0.141 54.782 54.840 -0.331 0.000 0.880 30 L CB -0.389 41.546 42.059 -0.206 0.000 1.142 30 L HN 0.346 nan 8.230 nan 0.000 0.473 31 Y N 3.967 124.051 120.300 -0.360 0.000 2.345 31 Y HA 0.385 4.936 4.550 0.001 0.000 0.331 31 Y C 0.155 175.923 175.900 -0.220 0.000 0.959 31 Y CA -0.640 57.327 58.100 -0.222 0.000 1.204 31 Y CB 1.081 39.458 38.460 -0.139 0.000 1.135 31 Y HN 0.595 nan 8.280 nan 0.000 0.477 32 E N 2.322 122.503 120.200 -0.032 0.000 2.289 32 E HA -0.003 4.348 4.350 0.002 0.000 0.278 32 E C 0.504 177.134 176.600 0.051 0.000 1.032 32 E CA -0.260 56.116 56.400 -0.041 0.000 0.854 32 E CB 1.314 30.989 29.700 -0.042 0.000 1.046 32 E HN 0.635 nan 8.360 nan 0.000 0.409 33 Q N 1.924 121.706 119.800 -0.030 0.000 2.170 33 Q HA -0.160 4.180 4.340 0.002 0.000 0.203 33 Q C 1.847 177.886 176.000 0.065 0.000 0.976 33 Q CA 1.990 57.785 55.803 -0.013 0.000 0.858 33 Q CB 0.025 28.681 28.738 -0.138 0.000 0.907 33 Q HN 0.592 nan 8.270 nan 0.000 0.433 34 S N -1.702 114.017 115.700 0.031 0.000 2.447 34 S HA -0.104 4.367 4.470 0.002 0.000 0.233 34 S C 1.639 176.300 174.600 0.101 0.000 1.006 34 S CA 1.239 59.465 58.200 0.042 0.000 0.957 34 S CB -0.457 62.748 63.200 0.008 0.000 0.773 34 S HN 0.506 nan 8.310 nan 0.000 0.507 35 T N -2.918 111.726 114.554 0.149 0.000 3.085 35 T HA 0.352 4.703 4.350 0.002 0.000 0.264 35 T C 0.905 175.799 174.700 0.324 0.000 1.019 35 T CA -0.485 61.729 62.100 0.190 0.000 0.910 35 T CB -0.520 68.429 68.868 0.134 0.000 1.059 35 T HN 0.234 nan 8.240 nan 0.000 0.542 36 F N 3.382 123.474 119.950 0.235 0.000 2.186 36 F HA 0.198 4.726 4.527 0.001 0.000 0.299 36 F C -1.148 175.006 175.800 0.589 0.000 1.090 36 F CA 0.220 58.457 58.000 0.395 0.000 1.307 36 F CB -0.704 38.473 39.000 0.295 0.000 1.019 36 F HN 0.130 nan 8.300 nan 0.000 0.489 37 P HA -0.159 nan 4.420 nan 0.000 0.216 37 P C 1.090 178.677 177.300 0.478 0.000 1.150 37 P CA 1.873 65.393 63.100 0.701 0.000 0.843 37 P CB -0.031 31.945 31.700 0.459 0.000 0.787 38 D N -1.747 118.845 120.400 0.320 0.000 2.123 38 D HA -0.113 4.528 4.640 0.002 0.000 0.200 38 D C 1.759 178.192 176.300 0.220 0.000 0.976 38 D CA 0.880 55.019 54.000 0.231 0.000 0.831 38 D CB -0.768 40.141 40.800 0.182 0.000 0.974 38 D HN 0.157 nan 8.370 nan 0.000 0.469 39 F N 0.853 120.855 119.950 0.087 0.000 2.084 39 F HA -0.250 4.278 4.527 0.001 0.000 0.296 39 F C 2.397 178.186 175.800 -0.019 0.000 1.111 39 F CA 1.090 59.114 58.000 0.040 0.000 1.224 39 F CB -0.545 38.504 39.000 0.081 0.000 0.991 39 F HN -0.116 nan 8.300 nan 0.000 0.471 40 Y N 0.098 120.234 120.300 -0.273 0.000 2.128 40 Y HA -0.274 4.277 4.550 0.001 0.000 0.284 40 Y C 1.967 177.630 175.900 -0.396 0.000 1.154 40 Y CA 2.047 59.880 58.100 -0.444 0.000 1.149 40 Y CB -1.018 37.097 38.460 -0.574 0.000 0.976 40 Y HN 0.135 nan 8.280 nan 0.000 0.505 41 F N -0.213 119.549 119.950 -0.313 0.000 2.259 41 F HA -0.024 4.504 4.527 0.002 0.000 0.298 41 F C 2.702 178.348 175.800 -0.257 0.000 1.088 41 F CA 1.571 59.381 58.000 -0.316 0.000 1.358 41 F CB -0.504 38.417 39.000 -0.132 0.000 1.040 41 F HN -0.065 nan 8.300 nan 0.000 0.505 42 R N 0.662 121.120 120.500 -0.071 0.000 2.061 42 R HA -0.119 4.222 4.340 0.002 0.000 0.230 42 R C 2.319 178.491 176.300 -0.213 0.000 1.140 42 R CA 1.939 57.975 56.100 -0.107 0.000 0.940 42 R CB -0.621 29.641 30.300 -0.064 0.000 0.839 42 R HN 0.248 nan 8.270 nan 0.000 0.429 43 V N -0.292 119.399 119.914 -0.372 0.000 2.970 43 V HA -0.052 4.069 4.120 0.002 0.000 0.260 43 V C 1.670 177.589 176.094 -0.291 0.000 1.100 43 V CA 1.948 64.026 62.300 -0.370 0.000 1.122 43 V CB -0.570 30.907 31.823 -0.577 0.000 0.721 43 V HN 0.563 nan 8.190 nan 0.000 0.483 44 T N -2.979 111.353 114.554 -0.369 0.000 3.188 44 T HA 0.214 4.565 4.350 0.002 0.000 0.250 44 T C 0.719 175.269 174.700 -0.251 0.000 1.077 44 T CA 0.387 62.296 62.100 -0.318 0.000 0.967 44 T CB -1.109 67.442 68.868 -0.530 0.000 1.006 44 T HN 0.574 nan 8.240 nan 0.000 0.552 45 N N 0.159 118.740 118.700 -0.198 0.000 2.758 45 N HA -0.146 4.595 4.740 0.002 0.000 0.248 45 N C 0.072 175.522 175.510 -0.099 0.000 1.076 45 N CA 0.842 53.821 53.050 -0.119 0.000 0.696 45 N CB -1.453 36.984 38.487 -0.085 0.000 0.979 45 N HN 0.395 nan 8.380 nan 0.000 0.550 46 S N -1.007 114.624 115.700 -0.115 0.000 2.754 46 S HA 0.121 4.592 4.470 0.002 0.000 0.247 46 S C 0.543 175.241 174.600 0.162 0.000 1.031 46 S CA -0.572 57.608 58.200 -0.033 0.000 1.014 46 S CB 0.487 63.527 63.200 -0.266 0.000 0.918 46 S HN 0.278 nan 8.310 nan 0.000 0.519 47 D N 2.571 123.024 120.400 0.088 0.000 2.351 47 D HA -0.095 4.546 4.640 0.002 0.000 0.216 47 D C 1.145 177.478 176.300 0.056 0.000 0.968 47 D CA 0.893 54.943 54.000 0.084 0.000 0.899 47 D CB -0.066 40.756 40.800 0.038 0.000 0.907 47 D HN 0.577 nan 8.370 nan 0.000 0.514 48 D N -0.314 120.117 120.400 0.053 0.000 2.340 48 D HA -0.038 4.603 4.640 0.002 0.000 0.220 48 D C 0.307 176.635 176.300 0.047 0.000 1.039 48 D CA 0.118 54.139 54.000 0.035 0.000 0.866 48 D CB -0.293 40.521 40.800 0.023 0.000 0.913 48 D HN -0.036 nan 8.370 nan 0.000 0.523 49 K N 0.785 121.240 120.400 0.091 0.000 2.778 49 K HA 0.172 4.493 4.320 0.002 0.000 0.238 49 K C 0.964 177.577 176.600 0.021 0.000 1.233 49 K CA -0.277 56.072 56.287 0.104 0.000 1.195 49 K CB 0.673 33.312 32.500 0.231 0.000 1.743 49 K HN -0.086 nan 8.250 nan 0.000 0.418 50 Q N 0.404 120.187 119.800 -0.029 0.000 2.172 50 Q HA -0.177 4.164 4.340 0.002 0.000 0.200 50 Q C 1.601 177.530 176.000 -0.118 0.000 0.964 50 Q CA 1.332 57.078 55.803 -0.095 0.000 0.855 50 Q CB 0.315 29.016 28.738 -0.062 0.000 0.918 50 Q HN 0.426 nan 8.270 nan 0.000 0.444 51 E N 0.846 121.002 120.200 -0.072 0.000 2.046 51 E HA -0.128 4.223 4.350 0.002 0.000 0.190 51 E C 1.833 178.378 176.600 -0.091 0.000 0.982 51 E CA 0.482 56.835 56.400 -0.078 0.000 0.800 51 E CB -0.332 29.334 29.700 -0.056 0.000 0.756 51 E HN 0.173 nan 8.360 nan 0.000 0.449 52 L N 1.270 122.470 121.223 -0.038 0.000 2.079 52 L HA -0.155 4.186 4.340 0.002 0.000 0.210 52 L C 2.234 179.086 176.870 -0.029 0.000 1.081 52 L CA 2.139 57.008 54.840 0.047 0.000 0.752 52 L CB -0.593 41.597 42.059 0.217 0.000 0.896 52 L HN 0.147 nan 8.230 nan 0.000 0.433 53 K N -0.285 119.848 120.400 -0.445 0.000 2.026 53 K HA -0.265 4.056 4.320 0.002 0.000 0.208 53 K C 2.335 178.753 176.600 -0.303 0.000 1.048 53 K CA 1.807 57.483 56.287 -1.019 0.000 0.929 53 K CB -0.247 31.518 32.500 -1.224 0.000 0.713 53 K HN 0.337 nan 8.250 nan 0.000 0.439 54 K N 0.852 121.138 120.400 -0.190 0.000 2.097 54 K HA -0.210 4.111 4.320 0.002 0.000 0.206 54 K C 2.064 178.639 176.600 -0.042 0.000 1.049 54 K CA 1.666 57.897 56.287 -0.093 0.000 0.933 54 K CB 0.008 32.454 32.500 -0.090 0.000 0.717 54 K HN -0.001 nan 8.250 nan 0.000 0.442 55 K N -0.243 120.127 120.400 -0.050 0.000 2.097 55 K HA -0.113 4.208 4.320 0.002 0.000 0.205 55 K C 1.791 178.530 176.600 0.231 0.000 1.050 55 K CA 1.135 57.380 56.287 -0.070 0.000 0.938 55 K CB -0.259 32.006 32.500 -0.392 0.000 0.718 55 K HN 0.115 nan 8.250 nan 0.000 0.442 56 F N 1.502 121.568 119.950 0.193 0.000 2.171 56 F HA -0.114 4.414 4.527 0.001 0.000 0.300 56 F C 2.236 178.157 175.800 0.202 0.000 1.090 56 F CA 1.476 59.672 58.000 0.327 0.000 1.293 56 F CB -0.117 39.157 39.000 0.457 0.000 1.013 56 F HN -0.040 nan 8.300 nan 0.000 0.486 57 R N -0.228 120.316 120.500 0.072 0.000 2.075 57 R HA -0.187 4.154 4.340 0.002 0.000 0.232 57 R C 2.426 178.685 176.300 -0.068 0.000 1.126 57 R CA 1.398 57.486 56.100 -0.019 0.000 0.963 57 R CB -0.242 30.066 30.300 0.014 0.000 0.858 57 R HN 0.102 nan 8.270 nan 0.000 0.435 58 R N 0.959 121.444 120.500 -0.024 0.000 2.062 58 R HA -0.095 4.246 4.340 0.002 0.000 0.231 58 R C 2.268 178.548 176.300 -0.033 0.000 1.136 58 R CA 2.160 58.247 56.100 -0.021 0.000 0.948 58 R CB -0.728 29.573 30.300 0.002 0.000 0.845 58 R HN 0.324 nan 8.270 nan 0.000 0.430 59 M N -0.424 119.185 119.600 0.016 0.000 2.089 59 M HA -0.289 4.191 4.480 0.002 0.000 0.257 59 M C 1.952 178.133 176.300 -0.198 0.000 1.071 59 M CA 2.298 57.572 55.300 -0.042 0.000 1.096 59 M CB -0.416 32.200 32.600 0.026 0.000 1.330 59 M HN 0.341 nan 8.290 nan 0.000 0.403 60 C N 0.887 119.989 119.300 -0.331 0.000 2.413 60 C HA -0.139 4.322 4.460 0.002 0.000 0.276 60 C C 2.347 177.212 174.990 -0.208 0.000 1.248 60 C CA 1.428 60.249 59.018 -0.327 0.000 1.742 60 C CB -1.260 26.272 27.740 -0.347 0.000 2.017 60 C HN 0.636 nan 8.230 nan 0.000 0.481 61 E N 0.460 120.564 120.200 -0.159 0.000 2.110 61 E HA -0.173 4.177 4.350 0.002 0.000 0.193 61 E C 2.083 178.586 176.600 -0.160 0.000 0.988 61 E CA 0.961 57.279 56.400 -0.138 0.000 0.804 61 E CB -0.100 29.542 29.700 -0.097 0.000 0.745 61 E HN 0.630 nan 8.360 nan 0.000 0.458 62 K N 0.271 120.588 120.400 -0.138 0.000 2.366 62 K HA -0.031 4.290 4.320 0.002 0.000 0.198 62 K C 2.137 178.639 176.600 -0.163 0.000 1.044 62 K CA 1.276 57.481 56.287 -0.137 0.000 0.973 62 K CB 0.049 32.506 32.500 -0.072 0.000 0.767 62 K HN 0.210 nan 8.250 nan 0.000 0.475 63 T N -0.780 113.682 114.554 -0.153 0.000 3.007 63 T HA -0.084 4.267 4.350 0.002 0.000 0.270 63 T C 1.146 175.794 174.700 -0.086 0.000 1.107 63 T CA 0.377 62.432 62.100 -0.075 0.000 1.118 63 T CB -0.184 68.624 68.868 -0.099 0.000 0.889 63 T HN 0.069 nan 8.240 nan 0.000 0.506 64 M N -0.554 118.859 119.600 -0.311 0.000 2.811 64 M HA -0.139 4.342 4.480 0.002 0.000 0.183 64 M C -0.177 175.932 176.300 -0.320 0.000 0.618 64 M CA 0.136 55.140 55.300 -0.494 0.000 0.633 64 M CB -2.929 28.913 32.600 -1.262 0.000 2.305 64 M HN 0.264 nan 8.290 nan 0.000 0.472 65 V N 0.583 120.322 119.914 -0.292 0.000 2.546 65 V HA 0.145 4.266 4.120 0.002 0.000 0.284 65 V C 1.594 177.512 176.094 -0.292 0.000 1.050 65 V CA -0.116 61.951 62.300 -0.388 0.000 0.981 65 V CB 1.770 33.291 31.823 -0.503 0.000 0.990 65 V HN 0.337 nan 8.190 nan 0.000 0.474 66 K N 2.735 122.972 120.400 -0.272 0.000 2.190 66 K HA 0.207 4.527 4.320 0.002 0.000 0.202 66 K C 0.108 176.576 176.600 -0.221 0.000 1.045 66 K CA 0.582 56.741 56.287 -0.214 0.000 0.976 66 K CB 0.340 32.729 32.500 -0.186 0.000 0.849 66 K HN 0.712 nan 8.250 nan 0.000 0.468 67 K N 0.568 120.803 120.400 -0.275 0.000 2.508 67 K HA 0.489 4.809 4.320 0.002 0.000 0.260 67 K C -1.020 175.367 176.600 -0.355 0.000 0.949 67 K CA -0.919 55.178 56.287 -0.317 0.000 0.834 67 K CB 2.616 34.904 32.500 -0.352 0.000 1.365 67 K HN -0.159 nan 8.250 nan 0.000 0.437 68 R N 0.747 121.020 120.500 -0.379 0.000 2.867 68 R HA 0.439 4.780 4.340 0.002 0.000 0.268 68 R C -1.316 174.735 176.300 -0.416 0.000 1.014 68 R CA -1.008 54.926 56.100 -0.276 0.000 0.946 68 R CB 1.433 31.607 30.300 -0.211 0.000 1.208 68 R HN 0.520 nan 8.270 nan 0.000 0.477 69 Y N 1.180 121.533 120.300 0.089 0.000 2.341 69 Y HA 0.486 5.037 4.550 0.001 0.000 0.338 69 Y C -0.290 175.702 175.900 0.153 0.000 0.965 69 Y CA -0.745 57.454 58.100 0.166 0.000 1.108 69 Y CB 1.215 39.775 38.460 0.166 0.000 1.180 69 Y HN 0.142 nan 8.280 nan 0.000 0.458 70 L N 2.357 123.766 121.223 0.310 0.000 2.354 70 L HA 0.419 4.760 4.340 0.002 0.000 0.269 70 L C 0.876 177.909 176.870 0.272 0.000 1.005 70 L CA -1.010 53.950 54.840 0.200 0.000 0.819 70 L CB 1.901 43.915 42.059 -0.075 0.000 1.311 70 L HN 0.716 nan 8.230 nan 0.000 0.423 71 H N 2.257 121.421 119.070 0.156 0.000 2.363 71 H HA 0.134 4.691 4.556 0.001 0.000 0.301 71 H C 0.564 175.972 175.328 0.134 0.000 1.074 71 H CA 0.773 56.906 56.048 0.143 0.000 1.354 71 H CB 0.209 30.040 29.762 0.115 0.000 1.397 71 H HN 0.388 nan 8.280 nan 0.000 0.516 72 L N 2.098 123.340 121.223 0.032 0.000 2.543 72 L HA 0.025 4.366 4.340 0.002 0.000 0.285 72 L C 0.476 177.379 176.870 0.056 0.000 1.236 72 L CA 0.951 55.763 54.840 -0.047 0.000 0.871 72 L CB 0.408 42.395 42.059 -0.120 0.000 1.121 72 L HN 0.551 nan 8.230 nan 0.000 0.501 73 T N -2.056 112.531 114.554 0.055 0.000 2.887 73 T HA 0.211 4.562 4.350 0.002 0.000 0.292 73 T C 0.570 175.401 174.700 0.218 0.000 1.087 73 T CA -0.802 61.415 62.100 0.196 0.000 1.009 73 T CB 1.663 70.577 68.868 0.076 0.000 1.203 73 T HN 0.657 nan 8.240 nan 0.000 0.518 74 E N 0.310 120.713 120.200 0.337 0.000 2.130 74 E HA -0.259 4.092 4.350 0.002 0.000 0.196 74 E C 1.480 178.127 176.600 0.080 0.000 0.998 74 E CA 1.852 58.372 56.400 0.199 0.000 0.806 74 E CB -0.101 29.740 29.700 0.235 0.000 0.738 74 E HN 0.724 nan 8.360 nan 0.000 0.459 75 E N 0.440 120.683 120.200 0.072 0.000 2.085 75 E HA -0.168 4.183 4.350 0.002 0.000 0.194 75 E C 2.008 178.621 176.600 0.023 0.000 0.994 75 E CA 1.385 57.807 56.400 0.037 0.000 0.801 75 E CB -0.135 29.582 29.700 0.029 0.000 0.743 75 E HN 0.423 nan 8.360 nan 0.000 0.453 76 I N 0.132 120.711 120.570 0.016 0.000 2.353 76 I HA -0.219 3.952 4.170 0.002 0.000 0.248 76 I C 2.005 178.125 176.117 0.005 0.000 1.119 76 I CA 0.750 62.056 61.300 0.009 0.000 1.417 76 I CB -0.172 37.825 38.000 -0.006 0.000 1.078 76 I HN 0.090 nan 8.210 nan 0.000 0.421 77 L N 0.403 121.619 121.223 -0.011 0.000 2.083 77 L HA -0.203 4.138 4.340 0.002 0.000 0.209 77 L C 2.429 179.296 176.870 -0.005 0.000 1.083 77 L CA 1.414 56.242 54.840 -0.019 0.000 0.752 77 L CB -0.510 41.514 42.059 -0.059 0.000 0.899 77 L HN 0.146 nan 8.230 nan 0.000 0.433 78 K N 0.034 120.431 120.400 -0.004 0.000 2.148 78 K HA -0.135 4.186 4.320 0.002 0.000 0.204 78 K C 1.907 178.510 176.600 0.005 0.000 1.050 78 K CA 1.022 57.307 56.287 -0.003 0.000 0.942 78 K CB 0.085 32.584 32.500 -0.002 0.000 0.724 78 K HN 0.306 nan 8.250 nan 0.000 0.446 79 E N -0.150 120.057 120.200 0.012 0.000 2.371 79 E HA -0.020 4.331 4.350 0.002 0.000 0.194 79 E C -0.107 176.504 176.600 0.019 0.000 1.012 79 E CA 0.532 56.942 56.400 0.016 0.000 0.860 79 E CB 0.378 30.090 29.700 0.020 0.000 0.811 79 E HN 0.070 nan 8.360 nan 0.000 0.502 80 R N 0.441 120.954 120.500 0.022 0.000 2.754 80 R HA 0.118 4.459 4.340 0.002 0.000 0.255 80 R C -2.250 174.071 176.300 0.034 0.000 1.723 80 R CA -0.865 55.253 56.100 0.030 0.000 1.596 80 R CB 1.021 31.345 30.300 0.040 0.000 1.424 80 R HN -0.019 nan 8.270 nan 0.000 0.662 81 P HA -0.147 nan 4.420 nan 0.000 0.228 81 P C 0.399 177.720 177.300 0.035 0.000 1.151 81 P CA 0.913 64.025 63.100 0.021 0.000 0.770 81 P CB 0.417 32.118 31.700 0.003 0.000 0.786 82 K N -0.027 120.398 120.400 0.042 0.000 2.209 82 K HA -0.044 4.277 4.320 0.002 0.000 0.204 82 K C 2.125 178.783 176.600 0.096 0.000 1.048 82 K CA 0.790 57.108 56.287 0.052 0.000 0.940 82 K CB -0.650 31.881 32.500 0.052 0.000 0.729 82 K HN 0.162 nan 8.250 nan 0.000 0.451 83 L N 0.308 121.606 121.223 0.126 0.000 2.197 83 L HA -0.325 4.016 4.340 0.002 0.000 0.215 83 L C 2.182 179.220 176.870 0.280 0.000 1.095 83 L CA 0.890 55.858 54.840 0.212 0.000 0.764 83 L CB -0.636 41.537 42.059 0.190 0.000 0.897 83 L HN 0.359 nan 8.230 nan 0.000 0.436 84 C N -1.608 117.801 119.300 0.180 0.000 2.485 84 C HA 0.006 4.467 4.460 0.002 0.000 0.278 84 C C 1.909 176.924 174.990 0.041 0.000 1.356 84 C CA -0.335 58.764 59.018 0.136 0.000 1.747 84 C CB -0.391 27.381 27.740 0.054 0.000 2.001 84 C HN 0.504 nan 8.230 nan 0.000 0.501 85 S N 0.863 116.567 115.700 0.007 0.000 2.558 85 S HA -0.024 4.447 4.470 0.002 0.000 0.293 85 S C 0.775 175.340 174.600 -0.058 0.000 1.292 85 S CA -0.047 58.100 58.200 -0.088 0.000 1.063 85 S CB 0.219 63.370 63.200 -0.082 0.000 0.831 85 S HN 0.641 nan 8.310 nan 0.000 0.499 86 Y N 3.249 123.499 120.300 -0.082 0.000 2.475 86 Y HA 0.481 5.031 4.550 0.002 0.000 0.289 86 Y C 1.459 177.227 175.900 -0.220 0.000 1.121 86 Y CA 0.460 58.473 58.100 -0.145 0.000 1.257 86 Y CB 0.032 38.395 38.460 -0.161 0.000 1.026 86 Y HN 0.488 nan 8.280 nan 0.000 0.555 87 K N -0.292 119.991 120.400 -0.195 0.000 2.585 87 K HA 0.158 4.478 4.320 0.002 0.000 0.210 87 K C -0.316 176.333 176.600 0.081 0.000 1.294 87 K CA 0.051 56.286 56.287 -0.086 0.000 1.025 87 K CB 0.745 33.221 32.500 -0.040 0.000 1.076 87 K HN 0.215 nan 8.250 nan 0.000 0.613 88 E N 1.360 121.550 120.200 -0.016 0.000 2.392 88 E HA 0.244 4.595 4.350 0.002 0.000 0.259 88 E C -0.145 176.520 176.600 0.107 0.000 1.108 88 E CA -0.123 56.295 56.400 0.030 0.000 0.916 88 E CB 0.926 30.608 29.700 -0.031 0.000 0.989 88 E HN 0.136 nan 8.360 nan 0.000 0.432 89 A N 1.418 124.285 122.820 0.078 0.000 2.548 89 A HA 0.124 4.445 4.320 0.002 0.000 0.247 89 A C 0.767 178.413 177.584 0.103 0.000 1.067 89 A CA 0.792 52.879 52.037 0.083 0.000 0.757 89 A CB -0.149 18.878 19.000 0.043 0.000 0.996 89 A HN 0.580 nan 8.150 nan 0.000 0.504 90 S N 1.330 117.121 115.700 0.152 0.000 2.800 90 S HA 0.051 4.522 4.470 0.002 0.000 0.266 90 S C 0.928 175.647 174.600 0.198 0.000 1.029 90 S CA 0.269 58.562 58.200 0.156 0.000 1.302 90 S CB -0.564 62.738 63.200 0.170 0.000 1.212 90 S HN 0.670 nan 8.310 nan 0.000 0.683 91 F N 4.176 124.140 119.950 0.023 0.000 2.091 91 F HA -0.093 4.435 4.527 0.002 0.000 0.299 91 F C 1.558 177.365 175.800 0.011 0.000 1.103 91 F CA 1.946 59.946 58.000 0.000 0.000 1.228 91 F CB -0.519 38.444 39.000 -0.061 0.000 0.984 91 F HN 0.156 nan 8.300 nan 0.000 0.477 92 D N 0.029 120.392 120.400 -0.063 0.000 2.117 92 D HA -0.179 4.462 4.640 0.002 0.000 0.197 92 D C 2.014 178.247 176.300 -0.112 0.000 0.987 92 D CA 1.529 55.432 54.000 -0.161 0.000 0.829 92 D CB -0.600 40.162 40.800 -0.063 0.000 0.961 92 D HN 0.337 nan 8.370 nan 0.000 0.460 93 D N 0.544 120.930 120.400 -0.023 0.000 2.117 93 D HA -0.101 4.540 4.640 0.002 0.000 0.197 93 D C 2.201 178.509 176.300 0.014 0.000 0.987 93 D CA 0.723 54.729 54.000 0.010 0.000 0.829 93 D CB 0.007 40.837 40.800 0.049 0.000 0.961 93 D HN 0.237 nan 8.370 nan 0.000 0.460 94 R N 0.427 120.942 120.500 0.027 0.000 2.073 94 R HA -0.087 4.253 4.340 0.002 0.000 0.234 94 R C 2.401 178.678 176.300 -0.039 0.000 1.134 94 R CA 0.847 56.980 56.100 0.056 0.000 0.952 94 R CB -0.173 30.224 30.300 0.161 0.000 0.850 94 R HN 0.167 nan 8.270 nan 0.000 0.433 95 Q N 0.948 120.615 119.800 -0.223 0.000 2.061 95 Q HA -0.181 4.159 4.340 0.002 0.000 0.204 95 Q C 1.678 177.603 176.000 -0.125 0.000 0.984 95 Q CA 1.506 57.151 55.803 -0.264 0.000 0.846 95 Q CB -0.385 28.052 28.738 -0.502 0.000 0.902 95 Q HN 0.348 nan 8.270 nan 0.000 0.421 96 D N 0.308 120.650 120.400 -0.097 0.000 2.172 96 D HA -0.166 4.475 4.640 0.002 0.000 0.196 96 D C 1.989 178.286 176.300 -0.005 0.000 0.999 96 D CA 1.047 55.024 54.000 -0.039 0.000 0.856 96 D CB -0.209 40.580 40.800 -0.019 0.000 0.934 96 D HN 0.305 nan 8.370 nan 0.000 0.453 97 I N 0.324 120.900 120.570 0.011 0.000 2.296 97 I HA -0.158 4.013 4.170 0.002 0.000 0.242 97 I C 2.550 178.662 176.117 -0.008 0.000 1.087 97 I CA 0.552 61.871 61.300 0.031 0.000 1.393 97 I CB -0.225 37.830 38.000 0.092 0.000 1.093 97 I HN -0.061 nan 8.210 nan 0.000 0.421 98 V N -1.542 118.378 119.914 0.009 0.000 2.515 98 V HA -0.125 3.996 4.120 0.002 0.000 0.250 98 V C 2.262 178.370 176.094 0.023 0.000 1.058 98 V CA 1.198 63.508 62.300 0.018 0.000 1.064 98 V CB -0.937 30.927 31.823 0.067 0.000 0.675 98 V HN 0.216 nan 8.190 nan 0.000 0.461 99 V N 0.260 120.179 119.914 0.009 0.000 2.594 99 V HA -0.144 3.977 4.120 0.002 0.000 0.253 99 V C 2.894 179.017 176.094 0.047 0.000 1.069 99 V CA 2.252 64.570 62.300 0.030 0.000 1.082 99 V CB -0.622 31.203 31.823 0.004 0.000 0.680 99 V HN 0.591 nan 8.190 nan 0.000 0.469 100 E N -0.630 119.584 120.200 0.023 0.000 2.099 100 E HA -0.050 4.301 4.350 0.002 0.000 0.191 100 E C 2.301 178.907 176.600 0.009 0.000 0.962 100 E CA 0.561 56.976 56.400 0.024 0.000 0.826 100 E CB 0.057 29.768 29.700 0.018 0.000 0.788 100 E HN 0.544 nan 8.360 nan 0.000 0.461 101 E N 0.735 120.909 120.200 -0.043 0.000 2.122 101 E HA -0.017 4.334 4.350 0.002 0.000 0.190 101 E C 2.195 178.783 176.600 -0.021 0.000 0.977 101 E CA 0.093 56.431 56.400 -0.103 0.000 0.820 101 E CB -0.013 29.462 29.700 -0.375 0.000 0.770 101 E HN 0.195 nan 8.360 nan 0.000 0.462 102 I N 1.607 122.197 120.570 0.034 0.000 2.194 102 I HA -0.213 3.958 4.170 0.002 0.000 0.246 102 I C -0.637 175.604 176.117 0.207 0.000 1.093 102 I CA 1.475 62.850 61.300 0.124 0.000 1.355 102 I CB -2.161 35.922 38.000 0.139 0.000 1.046 102 I HN 0.038 nan 8.210 nan 0.000 0.413 103 P HA -0.038 nan 4.420 nan 0.000 0.218 103 P C 1.733 179.052 177.300 0.032 0.000 1.152 103 P CA 1.110 64.296 63.100 0.143 0.000 0.826 103 P CB 0.002 31.777 31.700 0.124 0.000 0.790 104 R N -0.653 119.864 120.500 0.028 0.000 2.083 104 R HA -0.105 4.236 4.340 0.002 0.000 0.237 104 R C 2.159 178.460 176.300 0.002 0.000 1.137 104 R CA 1.131 57.235 56.100 0.007 0.000 0.951 104 R CB -1.577 28.732 30.300 0.015 0.000 0.851 104 R HN 0.110 nan 8.270 nan 0.000 0.434 105 L N 0.234 121.469 121.223 0.020 0.000 2.056 105 L HA -0.019 4.322 4.340 0.002 0.000 0.207 105 L C 2.046 178.912 176.870 -0.007 0.000 1.078 105 L CA 2.046 56.902 54.840 0.026 0.000 0.749 105 L CB -0.888 41.204 42.059 0.055 0.000 0.901 105 L HN 0.214 nan 8.230 nan 0.000 0.433 106 A N -0.556 122.252 122.820 -0.019 0.000 1.917 106 A HA -0.307 4.014 4.320 0.002 0.000 0.219 106 A C 2.458 179.927 177.584 -0.191 0.000 1.182 106 A CA 2.169 54.119 52.037 -0.145 0.000 0.633 106 A CB -0.725 18.083 19.000 -0.320 0.000 0.819 106 A HN 0.484 nan 8.150 nan 0.000 0.448 107 K N -0.706 119.606 120.400 -0.148 0.000 2.044 107 K HA -0.224 4.097 4.320 0.002 0.000 0.210 107 K C 1.969 178.510 176.600 -0.099 0.000 1.049 107 K CA 1.738 57.948 56.287 -0.127 0.000 0.927 107 K CB -0.214 32.236 32.500 -0.084 0.000 0.713 107 K HN 0.455 nan 8.250 nan 0.000 0.443 108 E N 0.066 120.225 120.200 -0.069 0.000 2.070 108 E HA -0.214 4.137 4.350 0.002 0.000 0.197 108 E C 1.897 178.449 176.600 -0.080 0.000 1.004 108 E CA 1.503 57.870 56.400 -0.055 0.000 0.805 108 E CB -0.299 29.385 29.700 -0.027 0.000 0.744 108 E HN 0.422 nan 8.360 nan 0.000 0.451 109 A N 1.197 123.954 122.820 -0.105 0.000 1.897 109 A HA -0.001 4.320 4.320 0.002 0.000 0.215 109 A C 2.429 179.922 177.584 -0.151 0.000 1.181 109 A CA 1.965 53.917 52.037 -0.142 0.000 0.620 109 A CB -0.626 18.273 19.000 -0.170 0.000 0.821 109 A HN 0.271 nan 8.150 nan 0.000 0.443 110 A N -0.061 122.657 122.820 -0.170 0.000 1.859 110 A HA -0.228 4.093 4.320 0.002 0.000 0.217 110 A C 1.952 179.475 177.584 -0.101 0.000 1.198 110 A CA 1.893 53.831 52.037 -0.165 0.000 0.629 110 A CB -0.627 18.252 19.000 -0.202 0.000 0.830 110 A HN 0.472 nan 8.150 nan 0.000 0.446 111 E N 0.149 120.300 120.200 -0.082 0.000 2.049 111 E HA -0.234 4.117 4.350 0.002 0.000 0.198 111 E C 2.016 178.598 176.600 -0.030 0.000 1.007 111 E CA 1.750 58.123 56.400 -0.045 0.000 0.809 111 E CB -0.415 29.261 29.700 -0.041 0.000 0.749 111 E HN 0.700 nan 8.360 nan 0.000 0.450 112 K N 0.421 120.792 120.400 -0.048 0.000 2.063 112 K HA -0.107 4.213 4.320 0.002 0.000 0.208 112 K C 2.189 178.773 176.600 -0.027 0.000 1.048 112 K CA 1.284 57.547 56.287 -0.041 0.000 0.928 112 K CB -0.179 32.283 32.500 -0.064 0.000 0.713 112 K HN 0.071 nan 8.250 nan 0.000 0.442 113 A N 1.387 124.180 122.820 -0.046 0.000 1.898 113 A HA -0.107 4.213 4.320 0.002 0.000 0.216 113 A C 2.112 179.728 177.584 0.052 0.000 1.181 113 A CA 1.168 53.187 52.037 -0.029 0.000 0.620 113 A CB -0.487 18.458 19.000 -0.091 0.000 0.819 113 A HN 0.170 nan 8.150 nan 0.000 0.442 114 I N -0.719 119.890 120.570 0.064 0.000 2.394 114 I HA -0.212 3.959 4.170 0.002 0.000 0.251 114 I C 2.480 178.713 176.117 0.194 0.000 1.136 114 I CA 1.661 63.079 61.300 0.198 0.000 1.425 114 I CB -0.159 37.926 38.000 0.142 0.000 1.079 114 I HN 0.379 nan 8.210 nan 0.000 0.425 115 K N 1.215 121.667 120.400 0.085 0.000 2.057 115 K HA -0.233 4.088 4.320 0.002 0.000 0.206 115 K C 2.130 178.762 176.600 0.052 0.000 1.050 115 K CA 1.501 57.814 56.287 0.045 0.000 0.935 115 K CB -0.058 32.449 32.500 0.012 0.000 0.715 115 K HN 0.225 nan 8.250 nan 0.000 0.439 116 E N -0.451 119.790 120.200 0.069 0.000 2.072 116 E HA -0.216 4.135 4.350 0.002 0.000 0.191 116 E C 1.705 178.380 176.600 0.126 0.000 0.985 116 E CA 1.115 57.554 56.400 0.065 0.000 0.801 116 E CB -0.221 29.505 29.700 0.044 0.000 0.750 116 E HN 0.473 nan 8.360 nan 0.000 0.452 117 W N 1.039 122.316 121.300 -0.039 0.000 2.318 117 W HA -0.177 4.483 4.660 0.001 0.000 0.313 117 W C 1.377 177.877 176.519 -0.031 0.000 1.221 117 W CA 2.866 60.191 57.345 -0.033 0.000 1.266 117 W CB -0.634 28.806 29.460 -0.032 0.000 1.150 117 W HN 0.292 nan 8.180 nan 0.000 0.496 118 G N 0.567 109.299 108.800 -0.113 0.000 2.137 118 G HA2 -0.235 3.726 3.960 0.002 0.000 0.237 118 G HA3 -0.235 3.726 3.960 0.002 0.000 0.237 118 G C 0.188 174.831 174.900 -0.429 0.000 1.002 118 G CA 0.034 44.999 45.100 -0.226 0.000 0.702 118 G HN 0.311 nan 8.290 nan 0.000 0.515 119 R N -0.430 119.640 120.500 -0.717 0.000 2.803 119 R HA 0.521 4.862 4.340 0.002 0.000 0.276 119 R C -2.695 173.296 176.300 -0.516 0.000 0.978 119 R CA -1.880 53.689 56.100 -0.886 0.000 0.939 119 R CB 1.235 30.392 30.300 -1.905 0.000 1.179 119 R HN 0.040 nan 8.270 nan 0.000 0.472 120 P HA 0.120 nan 4.420 nan 0.000 0.268 120 P C 0.196 177.488 177.300 -0.013 0.000 1.204 120 P CA -0.059 62.964 63.100 -0.128 0.000 0.768 120 P CB 0.667 32.308 31.700 -0.098 0.000 0.842 121 K N 1.228 121.657 120.400 0.048 0.000 2.218 121 K HA -0.157 4.164 4.320 0.002 0.000 0.205 121 K C 1.881 178.543 176.600 0.102 0.000 1.046 121 K CA 1.854 58.209 56.287 0.115 0.000 0.933 121 K CB -0.305 32.227 32.500 0.054 0.000 0.728 121 K HN 0.567 nan 8.250 nan 0.000 0.454 122 S N 0.546 116.278 115.700 0.052 0.000 2.500 122 S HA -0.137 4.334 4.470 0.002 0.000 0.239 122 S C 1.650 176.290 174.600 0.067 0.000 0.989 122 S CA 1.148 59.371 58.200 0.039 0.000 0.951 122 S CB 0.011 63.218 63.200 0.012 0.000 0.759 122 S HN 0.217 nan 8.310 nan 0.000 0.523 123 E N 0.352 120.624 120.200 0.120 0.000 2.479 123 E HA 0.364 4.715 4.350 0.002 0.000 0.193 123 E C -0.127 176.631 176.600 0.263 0.000 1.049 123 E CA -0.179 56.330 56.400 0.181 0.000 0.870 123 E CB 0.005 29.811 29.700 0.177 0.000 0.944 123 E HN 0.649 nan 8.360 nan 0.000 0.492 124 I N 1.121 121.824 120.570 0.223 0.000 2.533 124 I HA -0.025 4.146 4.170 0.002 0.000 0.284 124 I C 1.427 177.574 176.117 0.051 0.000 1.109 124 I CA 0.281 61.644 61.300 0.106 0.000 1.412 124 I CB 1.366 39.392 38.000 0.043 0.000 1.396 124 I HN 0.097 nan 8.210 nan 0.000 0.543 125 T N 1.035 115.623 114.554 0.056 0.000 3.023 125 T HA 0.178 4.528 4.350 0.002 0.000 0.249 125 T C 0.358 174.919 174.700 -0.233 0.000 1.050 125 T CA 0.247 62.331 62.100 -0.027 0.000 1.088 125 T CB 0.031 68.946 68.868 0.079 0.000 0.946 125 T HN 0.559 nan 8.240 nan 0.000 0.480 126 H N -0.209 118.840 119.070 -0.035 0.000 2.930 126 H HA 0.751 5.308 4.556 0.002 0.000 0.371 126 H C -1.650 173.642 175.328 -0.059 0.000 1.169 126 H CA -1.011 55.015 56.048 -0.037 0.000 1.157 126 H CB 1.954 31.694 29.762 -0.036 0.000 1.789 126 H HN 0.183 nan 8.280 nan 0.000 0.547 127 L N 2.159 123.422 121.223 0.068 0.000 2.381 127 L HA 0.698 5.039 4.340 0.002 0.000 0.274 127 L C -1.606 175.288 176.870 0.040 0.000 0.988 127 L CA -0.595 54.252 54.840 0.011 0.000 0.824 127 L CB 1.626 43.668 42.059 -0.028 0.000 1.263 127 L HN 0.502 nan 8.230 nan 0.000 0.410 128 V N 5.713 125.642 119.914 0.024 0.000 2.444 128 V HA 0.553 4.674 4.120 0.002 0.000 0.294 128 V C -1.169 174.979 176.094 0.090 0.000 1.022 128 V CA -0.443 61.883 62.300 0.042 0.000 0.850 128 V CB 1.466 33.296 31.823 0.012 0.000 0.992 128 V HN 0.613 nan 8.190 nan 0.000 0.426 129 F N 6.520 126.403 119.950 -0.113 0.000 2.557 129 F HA 0.761 5.288 4.527 0.001 0.000 0.316 129 F C -0.258 175.445 175.800 -0.163 0.000 1.141 129 F CA -1.604 56.313 58.000 -0.139 0.000 0.922 129 F CB 1.395 40.315 39.000 -0.134 0.000 1.194 129 F HN 0.679 nan 8.300 nan 0.000 0.443 130 C N 3.435 122.701 119.300 -0.057 0.000 2.561 130 C HA 0.965 5.426 4.460 0.002 0.000 0.319 130 C C -0.571 174.211 174.990 -0.346 0.000 1.198 130 C CA -0.565 58.285 59.018 -0.280 0.000 1.665 130 C CB 0.902 28.558 27.740 -0.141 0.000 2.258 130 C HN 1.026 nan 8.230 nan 0.000 0.493 131 S N 1.411 116.911 115.700 -0.334 0.000 2.552 131 S HA 0.515 4.986 4.470 0.002 0.000 0.272 131 S C 0.242 174.813 174.600 -0.049 0.000 1.150 131 S CA -0.691 57.402 58.200 -0.178 0.000 0.849 131 S CB 1.146 64.231 63.200 -0.191 0.000 1.113 131 S HN 0.815 nan 8.310 nan 0.000 0.458 132 I N 1.849 122.380 120.570 -0.066 0.000 2.493 132 I HA -0.013 4.158 4.170 0.002 0.000 0.254 132 I C 0.724 176.903 176.117 0.103 0.000 1.160 132 I CA 0.889 62.145 61.300 -0.073 0.000 1.445 132 I CB 0.031 37.873 38.000 -0.263 0.000 1.086 132 I HN 0.387 nan 8.210 nan 0.000 0.433 133 S N -0.829 114.947 115.700 0.126 0.000 2.638 133 S HA 0.662 5.132 4.470 0.002 0.000 0.302 133 S C 0.382 175.066 174.600 0.140 0.000 1.096 133 S CA -0.054 58.240 58.200 0.158 0.000 0.953 133 S CB 1.936 65.221 63.200 0.142 0.000 1.107 133 S HN 0.420 nan 8.310 nan 0.000 0.503 134 G N 1.123 109.952 108.800 0.049 0.000 2.207 134 G HA2 -0.172 3.789 3.960 0.002 0.000 0.216 134 G HA3 -0.172 3.789 3.960 0.002 0.000 0.216 134 G C -0.223 174.600 174.900 -0.129 0.000 1.053 134 G CA -0.641 44.481 45.100 0.037 0.000 0.764 134 G HN 0.601 nan 8.290 nan 0.000 0.495 135 I N 0.600 120.909 120.570 -0.436 0.000 2.533 135 I HA 0.445 4.616 4.170 0.002 0.000 0.284 135 I C 0.443 176.435 176.117 -0.207 0.000 1.109 135 I CA 0.428 61.344 61.300 -0.640 0.000 1.412 135 I CB 1.021 38.685 38.000 -0.560 0.000 1.396 135 I HN 0.264 nan 8.210 nan 0.000 0.543 136 D N 5.979 126.329 120.400 -0.085 0.000 2.742 136 D HA 0.470 5.111 4.640 0.002 0.000 0.262 136 D C -1.368 174.967 176.300 0.059 0.000 1.240 136 D CA -0.559 53.442 54.000 0.001 0.000 0.752 136 D CB 1.394 42.209 40.800 0.025 0.000 1.290 136 D HN 0.286 nan 8.370 nan 0.000 0.420 137 M N 2.084 121.703 119.600 0.033 0.000 2.151 137 M HA 0.474 4.954 4.480 0.002 0.000 0.290 137 M C -2.238 174.048 176.300 -0.022 0.000 0.965 137 M CA -1.478 53.836 55.300 0.024 0.000 0.930 137 M CB 1.683 34.291 32.600 0.013 0.000 1.560 137 M HN 0.208 nan 8.290 nan 0.000 0.438 138 P HA 0.386 nan 4.420 nan 0.000 0.271 138 P C 0.153 177.510 177.300 0.095 0.000 1.244 138 P CA -0.340 62.728 63.100 -0.053 0.000 0.793 138 P CB 0.443 31.950 31.700 -0.322 0.000 0.984 139 G N -0.892 108.014 108.800 0.176 0.000 2.606 139 G HA2 0.429 4.389 3.960 0.002 0.000 0.262 139 G HA3 0.429 4.389 3.960 0.002 0.000 0.262 139 G C 0.766 175.837 174.900 0.285 0.000 1.394 139 G CA -0.105 45.159 45.100 0.274 0.000 1.044 139 G HN 0.492 nan 8.290 nan 0.000 0.553 140 A N -0.444 122.541 122.820 0.274 0.000 2.066 140 A HA 0.011 4.332 4.320 0.002 0.000 0.218 140 A C 1.970 179.777 177.584 0.372 0.000 1.157 140 A CA 2.037 54.239 52.037 0.274 0.000 0.670 140 A CB -0.501 18.606 19.000 0.178 0.000 0.804 140 A HN 0.671 nan 8.150 nan 0.000 0.453 141 D N -0.915 119.648 120.400 0.271 0.000 2.097 141 D HA -0.273 4.368 4.640 0.002 0.000 0.195 141 D C 1.818 178.229 176.300 0.184 0.000 0.989 141 D CA 1.690 55.868 54.000 0.296 0.000 0.827 141 D CB -0.943 39.957 40.800 0.168 0.000 0.966 141 D HN 0.517 nan 8.370 nan 0.000 0.456 142 Y N 1.821 122.176 120.300 0.091 0.000 2.128 142 Y HA -0.177 4.374 4.550 0.001 0.000 0.284 142 Y C 2.634 178.568 175.900 0.056 0.000 1.154 142 Y CA 2.083 60.219 58.100 0.060 0.000 1.149 142 Y CB -0.203 38.291 38.460 0.056 0.000 0.976 142 Y HN -0.178 nan 8.280 nan 0.000 0.505 143 R N -0.585 119.936 120.500 0.034 0.000 2.081 143 R HA -0.148 4.193 4.340 0.002 0.000 0.235 143 R C 2.167 178.397 176.300 -0.116 0.000 1.131 143 R CA 1.490 57.557 56.100 -0.055 0.000 0.960 143 R CB -0.620 29.750 30.300 0.117 0.000 0.856 143 R HN 0.404 nan 8.270 nan 0.000 0.436 144 L N 0.697 121.890 121.223 -0.050 0.000 2.005 144 L HA -0.024 4.317 4.340 0.002 0.000 0.207 144 L C 2.250 179.017 176.870 -0.172 0.000 1.072 144 L CA 2.002 56.762 54.840 -0.134 0.000 0.744 144 L CB -0.852 41.048 42.059 -0.265 0.000 0.895 144 L HN 0.109 nan 8.230 nan 0.000 0.433 145 A N -1.163 121.559 122.820 -0.164 0.000 1.940 145 A HA -0.302 4.019 4.320 0.002 0.000 0.221 145 A C 2.273 179.742 177.584 -0.192 0.000 1.190 145 A CA 2.789 54.729 52.037 -0.162 0.000 0.647 145 A CB -1.429 17.491 19.000 -0.133 0.000 0.821 145 A HN 0.584 nan 8.150 nan 0.000 0.457 146 T N 0.130 114.509 114.554 -0.291 0.000 2.770 146 T HA -0.010 4.341 4.350 0.002 0.000 0.263 146 T C 1.844 176.448 174.700 -0.160 0.000 1.039 146 T CA 1.287 63.222 62.100 -0.275 0.000 1.142 146 T CB -0.377 68.226 68.868 -0.442 0.000 0.868 146 T HN 0.375 nan 8.240 nan 0.000 0.435 147 L N 0.637 121.776 121.223 -0.140 0.000 1.990 147 L HA -0.096 4.244 4.340 0.002 0.000 0.213 147 L C 2.458 179.279 176.870 -0.082 0.000 1.072 147 L CA 1.386 56.171 54.840 -0.091 0.000 0.755 147 L CB -0.690 41.322 42.059 -0.078 0.000 0.889 147 L HN 0.237 nan 8.230 nan 0.000 0.432 148 L N -0.197 120.969 121.223 -0.096 0.000 2.353 148 L HA -0.062 4.279 4.340 0.002 0.000 0.220 148 L C 1.372 178.205 176.870 -0.061 0.000 1.133 148 L CA 0.710 55.503 54.840 -0.079 0.000 0.798 148 L CB -0.851 41.152 42.059 -0.094 0.000 0.922 148 L HN 0.582 nan 8.230 nan 0.000 0.445 149 G N 0.680 109.437 108.800 -0.071 0.000 2.246 149 G HA2 -0.266 3.695 3.960 0.002 0.000 0.273 149 G HA3 -0.266 3.695 3.960 0.002 0.000 0.273 149 G C 0.182 175.056 174.900 -0.044 0.000 1.055 149 G CA -0.238 44.829 45.100 -0.055 0.000 0.851 149 G HN 0.203 nan 8.290 nan 0.000 0.500 150 L N 0.005 121.195 121.223 -0.056 0.000 2.467 150 L HA 0.259 4.600 4.340 0.002 0.000 0.270 150 L C -1.084 175.767 176.870 -0.032 0.000 1.205 150 L CA -1.560 53.256 54.840 -0.039 0.000 0.828 150 L CB 0.076 42.103 42.059 -0.053 0.000 1.101 150 L HN 0.042 nan 8.230 nan 0.000 0.479 151 P HA 0.058 nan 4.420 nan 0.000 0.269 151 P C 0.583 177.874 177.300 -0.016 0.000 1.215 151 P CA -0.229 62.863 63.100 -0.013 0.000 0.780 151 P CB 0.554 32.249 31.700 -0.008 0.000 0.898 152 L N 0.811 122.031 121.223 -0.006 0.000 2.465 152 L HA -0.083 4.258 4.340 0.002 0.000 0.224 152 L C 1.816 178.686 176.870 0.001 0.000 1.145 152 L CA 1.434 56.278 54.840 0.006 0.000 0.834 152 L CB -1.068 41.003 42.059 0.020 0.000 0.944 152 L HN 0.487 nan 8.230 nan 0.000 0.451 153 T N -4.127 110.419 114.554 -0.013 0.000 3.129 153 T HA 0.136 4.487 4.350 0.002 0.000 0.251 153 T C 0.715 175.381 174.700 -0.057 0.000 1.117 153 T CA -0.263 61.821 62.100 -0.026 0.000 1.034 153 T CB -0.340 68.513 68.868 -0.025 0.000 0.968 153 T HN -0.057 nan 8.240 nan 0.000 0.526 154 V N 3.842 123.723 119.914 -0.056 0.000 2.529 154 V HA 0.080 4.200 4.120 0.002 0.000 0.292 154 V C 0.230 176.267 176.094 -0.095 0.000 1.028 154 V CA -0.631 61.615 62.300 -0.089 0.000 1.074 154 V CB -0.088 31.700 31.823 -0.057 0.000 0.958 154 V HN 0.547 nan 8.190 nan 0.000 0.481 155 N N 6.462 125.050 118.700 -0.186 0.000 2.431 155 N HA 0.232 4.973 4.740 0.002 0.000 0.265 155 N C -0.164 175.334 175.510 -0.019 0.000 1.184 155 N CA -0.010 52.969 53.050 -0.119 0.000 0.943 155 N CB 0.749 39.125 38.487 -0.185 0.000 1.080 155 N HN 0.570 nan 8.380 nan 0.000 0.477 156 R N 1.348 121.857 120.500 0.016 0.000 2.460 156 R HA 0.581 4.922 4.340 0.002 0.000 0.303 156 R C -0.720 175.607 176.300 0.046 0.000 0.968 156 R CA -0.862 55.263 56.100 0.040 0.000 0.889 156 R CB 1.545 31.877 30.300 0.054 0.000 1.123 156 R HN 0.350 nan 8.270 nan 0.000 0.455 157 L N 2.919 124.170 121.223 0.046 0.000 2.476 157 L HA 0.477 4.818 4.340 0.002 0.000 0.269 157 L C -1.532 175.330 176.870 -0.012 0.000 0.965 157 L CA -0.669 54.183 54.840 0.020 0.000 0.845 157 L CB 2.002 44.075 42.059 0.025 0.000 1.259 157 L HN 0.626 nan 8.230 nan 0.000 0.403 158 M N 6.072 125.622 119.600 -0.083 0.000 2.205 158 M HA 0.603 5.084 4.480 0.002 0.000 0.344 158 M C -1.398 174.731 176.300 -0.284 0.000 1.085 158 M CA -0.277 54.865 55.300 -0.264 0.000 1.001 158 M CB 1.095 33.431 32.600 -0.440 0.000 1.626 158 M HN 0.392 nan 8.290 nan 0.000 0.442 159 I N 6.602 126.979 120.570 -0.322 0.000 2.371 159 I HA 0.222 4.393 4.170 0.002 0.000 0.282 159 I C -1.129 174.843 176.117 -0.242 0.000 1.031 159 I CA -0.554 60.620 61.300 -0.209 0.000 1.180 159 I CB -0.313 37.612 38.000 -0.125 0.000 1.336 159 I HN 0.582 nan 8.210 nan 0.000 0.467 160 Y N 3.433 123.688 120.300 -0.075 0.000 2.299 160 Y HA 0.244 4.794 4.550 0.001 0.000 0.326 160 Y C 1.550 177.446 175.900 -0.007 0.000 1.164 160 Y CA -0.301 57.766 58.100 -0.055 0.000 1.234 160 Y CB 1.229 39.690 38.460 0.001 0.000 1.219 160 Y HN 0.669 nan 8.280 nan 0.000 0.497 161 S N 0.851 116.666 115.700 0.191 0.000 3.586 161 S HA -0.168 4.302 4.470 0.002 0.000 0.309 161 S C -0.450 174.171 174.600 0.035 0.000 1.195 161 S CA 0.357 58.642 58.200 0.140 0.000 0.895 161 S CB -1.274 62.158 63.200 0.387 0.000 0.983 161 S HN 0.588 nan 8.310 nan 0.000 0.563 162 Q N -0.221 119.543 119.800 -0.060 0.000 2.266 162 Q HA 0.824 5.165 4.340 0.002 0.000 0.261 162 Q C 0.644 176.487 176.000 -0.262 0.000 0.985 162 Q CA 0.159 55.879 55.803 -0.137 0.000 0.873 162 Q CB 1.822 30.435 28.738 -0.208 0.000 1.306 162 Q HN 0.370 nan 8.270 nan 0.000 0.447 163 A N 0.787 123.440 122.820 -0.278 0.000 3.591 163 A HA 0.148 4.469 4.320 0.002 0.000 0.163 163 A C 1.395 178.765 177.584 -0.357 0.000 1.876 163 A CA 0.159 52.024 52.037 -0.288 0.000 1.380 163 A CB -0.756 18.125 19.000 -0.199 0.000 1.777 163 A HN 0.875 nan 8.150 nan 0.000 0.720 164 C N 0.323 119.448 119.300 -0.293 0.000 2.419 164 C HA -0.049 4.412 4.460 0.002 0.000 0.281 164 C C 2.334 177.013 174.990 -0.519 0.000 1.336 164 C CA 1.140 59.873 59.018 -0.476 0.000 1.770 164 C CB -1.760 25.664 27.740 -0.528 0.000 1.929 164 C HN 0.824 nan 8.230 nan 0.000 0.509 165 H N -0.453 118.407 119.070 -0.350 0.000 2.555 165 H HA 0.060 4.617 4.556 0.002 0.000 0.269 165 H C 1.881 177.100 175.328 -0.181 0.000 0.988 165 H CA 0.764 56.648 56.048 -0.274 0.000 1.178 165 H CB -0.531 29.144 29.762 -0.145 0.000 1.373 165 H HN 0.356 nan 8.280 nan 0.000 0.588 166 M N 2.186 121.472 119.600 -0.522 0.000 2.296 166 M HA 0.088 4.568 4.480 0.002 0.000 0.265 166 M C 2.361 178.578 176.300 -0.137 0.000 1.064 166 M CA 1.118 56.205 55.300 -0.355 0.000 1.109 166 M CB -0.706 31.682 32.600 -0.353 0.000 1.396 166 M HN 0.353 nan 8.290 nan 0.000 0.430 167 G N -0.611 108.127 108.800 -0.103 0.000 2.459 167 G HA2 -0.183 3.778 3.960 0.002 0.000 0.217 167 G HA3 -0.183 3.778 3.960 0.002 0.000 0.217 167 G C 1.558 176.473 174.900 0.026 0.000 1.183 167 G CA 1.093 46.254 45.100 0.102 0.000 0.776 167 G HN 0.620 nan 8.290 nan 0.000 0.552 168 A N 1.109 123.866 122.820 -0.104 0.000 1.902 168 A HA 0.261 4.582 4.320 0.002 0.000 0.217 168 A C 2.828 180.388 177.584 -0.039 0.000 1.181 168 A CA 2.322 54.295 52.037 -0.106 0.000 0.623 168 A CB -0.829 18.107 19.000 -0.107 0.000 0.818 168 A HN 0.873 nan 8.150 nan 0.000 0.443 169 A N -0.555 122.253 122.820 -0.021 0.000 1.940 169 A HA -0.163 4.158 4.320 0.002 0.000 0.219 169 A C 2.233 179.818 177.584 0.002 0.000 1.176 169 A CA 1.821 53.859 52.037 0.001 0.000 0.631 169 A CB -0.580 18.425 19.000 0.007 0.000 0.814 169 A HN 0.537 nan 8.150 nan 0.000 0.446 170 M N -0.663 118.946 119.600 0.015 0.000 2.144 170 M HA -0.169 4.312 4.480 0.002 0.000 0.260 170 M C 2.045 178.368 176.300 0.038 0.000 1.067 170 M CA 1.394 56.715 55.300 0.035 0.000 1.095 170 M CB -0.567 32.076 32.600 0.072 0.000 1.365 170 M HN 0.422 nan 8.290 nan 0.000 0.406 171 L N -0.711 120.538 121.223 0.044 0.000 2.083 171 L HA -0.233 4.108 4.340 0.002 0.000 0.209 171 L C 2.642 179.509 176.870 -0.006 0.000 1.083 171 L CA 1.316 56.166 54.840 0.018 0.000 0.752 171 L CB -0.713 41.337 42.059 -0.015 0.000 0.899 171 L HN 0.336 nan 8.230 nan 0.000 0.433 172 R N 0.800 121.294 120.500 -0.010 0.000 2.081 172 R HA -0.177 4.164 4.340 0.002 0.000 0.235 172 R C 2.231 178.522 176.300 -0.016 0.000 1.131 172 R CA 1.612 57.703 56.100 -0.014 0.000 0.960 172 R CB -0.234 30.061 30.300 -0.009 0.000 0.856 172 R HN 0.280 nan 8.270 nan 0.000 0.436 173 I N 0.711 121.273 120.570 -0.014 0.000 2.193 173 I HA -0.163 4.008 4.170 0.002 0.000 0.240 173 I C 2.636 178.727 176.117 -0.043 0.000 1.084 173 I CA 1.163 62.449 61.300 -0.023 0.000 1.365 173 I CB -0.459 37.531 38.000 -0.016 0.000 1.064 173 I HN 0.282 nan 8.210 nan 0.000 0.410 174 A N 0.866 123.662 122.820 -0.041 0.000 1.958 174 A HA -0.328 3.993 4.320 0.002 0.000 0.221 174 A C 2.382 179.925 177.584 -0.069 0.000 1.178 174 A CA 2.272 54.271 52.037 -0.064 0.000 0.642 174 A CB -0.735 18.239 19.000 -0.043 0.000 0.816 174 A HN 0.403 nan 8.150 nan 0.000 0.453 175 K N -0.691 119.684 120.400 -0.043 0.000 2.020 175 K HA -0.259 4.062 4.320 0.002 0.000 0.212 175 K C 1.424 177.996 176.600 -0.047 0.000 1.050 175 K CA 2.044 58.310 56.287 -0.035 0.000 0.929 175 K CB -0.299 32.188 32.500 -0.022 0.000 0.714 175 K HN 0.444 nan 8.250 nan 0.000 0.443 176 D N 0.656 121.027 120.400 -0.050 0.000 2.117 176 D HA -0.110 4.531 4.640 0.002 0.000 0.198 176 D C 2.080 178.330 176.300 -0.083 0.000 0.982 176 D CA 0.960 54.929 54.000 -0.052 0.000 0.828 176 D CB -0.137 40.639 40.800 -0.039 0.000 0.967 176 D HN 0.258 nan 8.370 nan 0.000 0.464 177 L N 0.746 121.891 121.223 -0.131 0.000 2.017 177 L HA -0.135 4.206 4.340 0.002 0.000 0.208 177 L C 2.622 179.349 176.870 -0.239 0.000 1.073 177 L CA 1.273 55.964 54.840 -0.249 0.000 0.745 177 L CB -0.675 41.126 42.059 -0.430 0.000 0.894 177 L HN -0.041 nan 8.230 nan 0.000 0.432 178 A N 0.099 122.814 122.820 -0.174 0.000 1.902 178 A HA -0.224 4.097 4.320 0.002 0.000 0.217 178 A C 2.195 179.742 177.584 -0.062 0.000 1.181 178 A CA 1.864 53.834 52.037 -0.112 0.000 0.623 178 A CB -0.445 18.508 19.000 -0.079 0.000 0.818 178 A HN 0.461 nan 8.150 nan 0.000 0.443 179 E N -1.084 119.085 120.200 -0.051 0.000 2.158 179 E HA -0.103 4.248 4.350 0.002 0.000 0.191 179 E C 1.435 178.022 176.600 -0.021 0.000 0.982 179 E CA 0.836 57.221 56.400 -0.025 0.000 0.823 179 E CB -0.054 29.635 29.700 -0.018 0.000 0.766 179 E HN 0.615 nan 8.360 nan 0.000 0.468 180 N N 0.490 119.170 118.700 -0.032 0.000 2.398 180 N HA -0.003 4.738 4.740 0.002 0.000 0.188 180 N C -0.952 174.553 175.510 -0.008 0.000 1.122 180 N CA 0.180 53.218 53.050 -0.021 0.000 0.866 180 N CB 0.451 38.923 38.487 -0.025 0.000 0.970 180 N HN -0.042 nan 8.380 nan 0.000 0.462 181 N N 0.751 119.447 118.700 -0.006 0.000 2.549 181 N HA 0.080 4.821 4.740 0.002 0.000 0.281 181 N C -1.238 174.291 175.510 0.031 0.000 1.084 181 N CA -0.461 52.603 53.050 0.024 0.000 0.862 181 N CB 1.729 40.250 38.487 0.056 0.000 1.333 181 N HN 0.162 nan 8.380 nan 0.000 0.523 182 R N 0.711 121.230 120.500 0.031 0.000 2.504 182 R HA 0.117 4.458 4.340 0.002 0.000 0.291 182 R C 1.099 177.428 176.300 0.048 0.000 0.974 182 R CA 1.735 57.855 56.100 0.033 0.000 1.077 182 R CB -0.082 30.235 30.300 0.029 0.000 0.926 182 R HN 0.834 nan 8.270 nan 0.000 0.407 183 G N 2.156 110.988 108.800 0.052 0.000 2.225 183 G HA2 -0.342 3.619 3.960 0.002 0.000 0.254 183 G HA3 -0.342 3.619 3.960 0.002 0.000 0.254 183 G C 0.178 175.132 174.900 0.090 0.000 0.988 183 G CA 0.101 45.242 45.100 0.070 0.000 0.625 183 G HN 0.971 nan 8.290 nan 0.000 0.527 184 A N 0.333 123.205 122.820 0.086 0.000 2.511 184 A HA 0.589 4.910 4.320 0.002 0.000 0.242 184 A C 0.636 178.261 177.584 0.068 0.000 1.069 184 A CA 0.550 52.656 52.037 0.115 0.000 0.763 184 A CB 0.234 19.278 19.000 0.074 0.000 1.001 184 A HN 0.382 nan 8.150 nan 0.000 0.498 185 R N 2.239 122.788 120.500 0.081 0.000 2.422 185 R HA 0.371 4.712 4.340 0.002 0.000 0.307 185 R C -1.400 174.847 176.300 -0.089 0.000 1.004 185 R CA -0.556 55.517 56.100 -0.044 0.000 0.882 185 R CB 1.150 31.439 30.300 -0.018 0.000 1.164 185 R HN 0.447 nan 8.270 nan 0.000 0.489 186 V N 4.566 124.397 119.914 -0.138 0.000 2.406 186 V HA 0.228 4.349 4.120 0.002 0.000 0.272 186 V C 0.286 176.267 176.094 -0.188 0.000 1.043 186 V CA -0.821 61.412 62.300 -0.111 0.000 0.915 186 V CB 1.371 33.121 31.823 -0.121 0.000 0.988 186 V HN 0.431 nan 8.190 nan 0.000 0.466 187 L N 7.409 128.536 121.223 -0.160 0.000 2.278 187 L HA 0.468 4.809 4.340 0.002 0.000 0.287 187 L C -0.194 176.590 176.870 -0.143 0.000 1.072 187 L CA 0.546 55.273 54.840 -0.188 0.000 0.819 187 L CB 1.162 43.113 42.059 -0.180 0.000 1.176 187 L HN 0.455 nan 8.230 nan 0.000 0.435 188 V N 5.994 125.812 119.914 -0.160 0.000 2.459 188 V HA 0.670 4.790 4.120 0.002 0.000 0.295 188 V C -0.538 175.417 176.094 -0.231 0.000 1.029 188 V CA -0.584 61.635 62.300 -0.135 0.000 0.874 188 V CB 1.917 33.690 31.823 -0.083 0.000 0.985 188 V HN 0.509 nan 8.190 nan 0.000 0.438 189 V N 3.255 123.058 119.914 -0.185 0.000 2.777 189 V HA 0.823 4.943 4.120 0.002 0.000 0.306 189 V C -0.167 175.916 176.094 -0.018 0.000 1.112 189 V CA -0.645 61.510 62.300 -0.241 0.000 0.917 189 V CB 1.919 33.494 31.823 -0.413 0.000 1.018 189 V HN 0.984 nan 8.190 nan 0.000 0.426 190 A N 2.836 125.565 122.820 -0.151 0.000 2.331 190 A HA 0.847 5.168 4.320 0.002 0.000 0.320 190 A C -0.687 176.938 177.584 0.068 0.000 1.138 190 A CA -0.484 51.550 52.037 -0.004 0.000 0.790 190 A CB 1.432 20.399 19.000 -0.054 0.000 1.206 190 A HN 1.183 nan 8.150 nan 0.000 0.470 191 C N 2.935 122.333 119.300 0.163 0.000 2.608 191 C HA 0.796 5.257 4.460 0.002 0.000 0.325 191 C C -1.382 173.654 174.990 0.076 0.000 1.147 191 C CA -0.428 58.678 59.018 0.147 0.000 1.359 191 C CB 1.065 28.962 27.740 0.263 0.000 1.912 191 C HN 0.888 nan 8.230 nan 0.000 0.466 192 E N 4.721 124.948 120.200 0.046 0.000 2.293 192 E HA 0.608 4.959 4.350 0.002 0.000 0.270 192 E C -1.288 175.339 176.600 0.045 0.000 0.879 192 E CA -0.418 55.987 56.400 0.009 0.000 0.756 192 E CB 2.377 32.033 29.700 -0.075 0.000 1.208 192 E HN 0.694 nan 8.360 nan 0.000 0.428 193 I N 1.159 121.768 120.570 0.065 0.000 2.478 193 I HA 0.106 4.277 4.170 0.002 0.000 0.287 193 I C 0.987 177.195 176.117 0.151 0.000 1.042 193 I CA -0.525 60.840 61.300 0.107 0.000 1.067 193 I CB 2.065 40.117 38.000 0.087 0.000 1.233 193 I HN 0.485 nan 8.210 nan 0.000 0.431 194 T N 1.363 116.035 114.554 0.196 0.000 3.284 194 T HA 0.020 4.371 4.350 0.002 0.000 0.252 194 T C 1.432 176.336 174.700 0.340 0.000 1.144 194 T CA -0.052 62.220 62.100 0.286 0.000 1.021 194 T CB -0.206 68.868 68.868 0.343 0.000 0.984 194 T HN 0.383 nan 8.240 nan 0.000 0.545 195 V N 1.010 121.093 119.914 0.282 0.000 2.469 195 V HA -0.076 4.045 4.120 0.002 0.000 0.251 195 V C 2.424 178.715 176.094 0.329 0.000 1.064 195 V CA 1.400 63.872 62.300 0.287 0.000 1.066 195 V CB -0.557 31.401 31.823 0.224 0.000 0.667 195 V HN 0.537 nan 8.190 nan 0.000 0.461 196 L N 0.255 121.684 121.223 0.343 0.000 2.395 196 L HA -0.046 4.295 4.340 0.002 0.000 0.218 196 L C 2.230 179.362 176.870 0.435 0.000 1.130 196 L CA 1.355 56.444 54.840 0.414 0.000 0.826 196 L CB -0.090 42.294 42.059 0.542 0.000 0.941 196 L HN 0.552 nan 8.230 nan 0.000 0.451 197 S N -1.859 114.092 115.700 0.418 0.000 2.526 197 S HA 0.058 4.529 4.470 0.002 0.000 0.220 197 S C 0.490 175.275 174.600 0.307 0.000 1.017 197 S CA -0.545 57.858 58.200 0.340 0.000 0.930 197 S CB -0.216 63.248 63.200 0.440 0.000 0.856 197 S HN 0.125 nan 8.310 nan 0.000 0.497 198 F N 5.081 125.187 119.950 0.259 0.000 2.572 198 F HA 0.449 4.977 4.527 0.002 0.000 0.370 198 F C 0.391 176.316 175.800 0.207 0.000 1.103 198 F CA -0.031 58.113 58.000 0.241 0.000 1.286 198 F CB 0.469 39.612 39.000 0.238 0.000 1.105 198 F HN 0.432 nan 8.300 nan 0.000 0.583 199 R N 3.904 123.918 120.500 -0.811 0.000 2.765 199 R HA 0.534 4.875 4.340 0.002 0.000 0.277 199 R C -0.855 175.181 176.300 -0.439 0.000 1.028 199 R CA -0.767 55.116 56.100 -0.362 0.000 0.860 199 R CB 0.169 30.433 30.300 -0.060 0.000 1.270 199 R HN 0.874 nan 8.270 nan 0.000 0.484 200 G N 1.131 109.812 108.800 -0.199 0.000 2.667 200 G HA2 0.421 4.382 3.960 0.002 0.000 0.250 200 G HA3 0.421 4.382 3.960 0.002 0.000 0.250 200 G C -2.211 172.573 174.900 -0.192 0.000 1.212 200 G CA -1.041 43.890 45.100 -0.280 0.000 0.874 200 G HN 0.554 nan 8.290 nan 0.000 0.561 201 P HA 0.184 nan 4.420 nan 0.000 0.286 201 P C -1.033 176.059 177.300 -0.346 0.000 1.261 201 P CA -0.645 62.275 63.100 -0.301 0.000 0.821 201 P CB 1.512 32.915 31.700 -0.494 0.000 1.013 202 N N 1.122 119.557 118.700 -0.442 0.000 2.399 202 N HA 0.102 4.843 4.740 0.002 0.000 0.284 202 N C 0.642 176.002 175.510 -0.249 0.000 1.025 202 N CA -0.415 52.215 53.050 -0.700 0.000 0.885 202 N CB 1.289 39.054 38.487 -1.204 0.000 1.339 202 N HN 0.212 nan 8.380 nan 0.000 0.487 203 E N 2.013 122.135 120.200 -0.130 0.000 2.267 203 E HA -0.118 4.233 4.350 0.002 0.000 0.197 203 E C 1.339 177.941 176.600 0.004 0.000 0.998 203 E CA 0.856 57.252 56.400 -0.006 0.000 0.830 203 E CB 0.087 29.796 29.700 0.016 0.000 0.751 203 E HN 0.713 nan 8.360 nan 0.000 0.491 204 G N 0.348 109.120 108.800 -0.047 0.000 3.314 204 G HA2 -0.053 3.908 3.960 0.002 0.000 0.238 204 G HA3 -0.053 3.908 3.960 0.002 0.000 0.238 204 G C 0.089 174.986 174.900 -0.005 0.000 1.184 204 G CA -0.153 44.940 45.100 -0.013 0.000 0.806 204 G HN -0.004 nan 8.290 nan 0.000 0.536 205 D N -1.006 119.395 120.400 0.002 0.000 3.216 205 D HA 0.069 4.709 4.640 0.002 0.000 0.348 205 D C 0.823 177.162 176.300 0.066 0.000 1.407 205 D CA -0.832 53.168 54.000 -0.000 0.000 0.744 205 D CB -0.512 40.233 40.800 -0.092 0.000 1.264 205 D HN 0.059 nan 8.370 nan 0.000 0.543 206 F N 1.437 121.397 119.950 0.018 0.000 2.134 206 F HA -0.151 4.377 4.527 0.002 0.000 0.299 206 F C 1.863 177.727 175.800 0.107 0.000 1.097 206 F CA 1.524 59.569 58.000 0.076 0.000 1.264 206 F CB 0.443 39.492 39.000 0.080 0.000 1.001 206 F HN -0.011 nan 8.300 nan 0.000 0.479 207 E N 1.080 121.157 120.200 -0.206 0.000 2.058 207 E HA -0.265 4.086 4.350 0.002 0.000 0.194 207 E C 2.390 178.927 176.600 -0.104 0.000 0.997 207 E CA 1.267 57.526 56.400 -0.234 0.000 0.801 207 E CB -1.030 28.618 29.700 -0.086 0.000 0.746 207 E HN 0.532 nan 8.360 nan 0.000 0.450 208 A N 1.311 124.131 122.820 -0.001 0.000 2.194 208 A HA -0.153 4.168 4.320 0.002 0.000 0.220 208 A C 2.042 179.698 177.584 0.120 0.000 1.162 208 A CA 0.835 52.968 52.037 0.160 0.000 0.674 208 A CB -0.395 18.679 19.000 0.123 0.000 0.789 208 A HN 0.093 nan 8.150 nan 0.000 0.470 209 L N -1.015 120.192 121.223 -0.026 0.000 2.376 209 L HA -0.019 4.322 4.340 0.002 0.000 0.219 209 L C 2.755 179.621 176.870 -0.007 0.000 1.133 209 L CA 1.205 56.065 54.840 0.034 0.000 0.816 209 L CB -1.306 40.846 42.059 0.155 0.000 0.933 209 L HN 0.433 nan 8.230 nan 0.000 0.449 210 A N -0.911 121.784 122.820 -0.209 0.000 1.986 210 A HA -0.228 4.093 4.320 0.002 0.000 0.220 210 A C 1.959 179.221 177.584 -0.536 0.000 1.171 210 A CA 1.655 53.441 52.037 -0.418 0.000 0.640 210 A CB -0.830 17.798 19.000 -0.620 0.000 0.811 210 A HN 0.375 nan 8.150 nan 0.000 0.451 211 F N -0.552 119.285 119.950 -0.188 0.000 2.661 211 F HA -0.012 4.516 4.527 0.002 0.000 0.298 211 F C 2.347 178.027 175.800 -0.200 0.000 1.137 211 F CA 0.894 58.666 58.000 -0.381 0.000 1.454 211 F CB 0.027 38.855 39.000 -0.287 0.000 1.103 211 F HN 0.183 nan 8.300 nan 0.000 0.577 212 Q N -0.236 119.585 119.800 0.034 0.000 2.376 212 Q HA 0.216 4.557 4.340 0.002 0.000 0.206 212 Q C 2.299 178.334 176.000 0.059 0.000 0.921 212 Q CA 0.979 56.788 55.803 0.009 0.000 0.911 212 Q CB -0.475 28.088 28.738 -0.291 0.000 1.032 212 Q HN 0.377 nan 8.270 nan 0.000 0.510 213 A N 0.127 122.968 122.820 0.036 0.000 1.943 213 A HA 0.184 4.505 4.320 0.002 0.000 0.213 213 A C 2.085 179.543 177.584 -0.210 0.000 1.181 213 A CA 1.252 53.213 52.037 -0.127 0.000 0.653 213 A CB -0.414 18.443 19.000 -0.239 0.000 0.833 213 A HN 0.370 nan 8.150 nan 0.000 0.451 214 G N -1.761 106.950 108.800 -0.147 0.000 2.662 214 G HA2 0.301 4.261 3.960 0.002 0.000 0.212 214 G HA3 0.301 4.261 3.960 0.002 0.000 0.212 214 G C 0.126 175.137 174.900 0.186 0.000 1.141 214 G CA -0.050 45.021 45.100 -0.048 0.000 0.797 214 G HN 0.217 nan 8.290 nan 0.000 0.531 215 F N 1.098 121.034 119.950 -0.023 0.000 2.404 215 F HA 0.706 5.234 4.527 0.002 0.000 0.339 215 F C 0.757 176.533 175.800 -0.041 0.000 1.105 215 F CA -1.672 56.340 58.000 0.021 0.000 1.087 215 F CB 1.509 40.586 39.000 0.128 0.000 1.143 215 F HN 0.063 nan 8.300 nan 0.000 0.491 216 G N 1.780 110.635 108.800 0.092 0.000 3.042 216 G HA2 0.559 4.520 3.960 0.002 0.000 0.278 216 G HA3 0.559 4.520 3.960 0.002 0.000 0.278 216 G C -1.620 173.303 174.900 0.039 0.000 1.371 216 G CA -0.705 44.420 45.100 0.042 0.000 1.009 216 G HN 0.368 nan 8.290 nan 0.000 0.523 217 D N -1.181 119.273 120.400 0.089 0.000 2.299 217 D HA 0.737 5.378 4.640 0.002 0.000 0.243 217 D C 0.339 176.687 176.300 0.080 0.000 0.982 217 D CA 0.248 54.303 54.000 0.091 0.000 0.924 217 D CB 1.830 42.722 40.800 0.154 0.000 1.238 217 D HN 0.860 nan 8.370 nan 0.000 0.484 218 G N -1.250 107.597 108.800 0.078 0.000 2.340 218 G HA2 0.602 4.563 3.960 0.002 0.000 0.298 218 G HA3 0.602 4.563 3.960 0.002 0.000 0.298 218 G C -1.945 173.060 174.900 0.175 0.000 1.498 218 G CA -0.362 44.818 45.100 0.133 0.000 0.847 218 G HN 0.573 nan 8.290 nan 0.000 0.594 219 A N -0.756 122.195 122.820 0.220 0.000 2.414 219 A HA 1.004 5.325 4.320 0.002 0.000 0.306 219 A C 0.108 177.705 177.584 0.022 0.000 1.054 219 A CA -0.046 52.052 52.037 0.102 0.000 0.724 219 A CB 2.014 21.030 19.000 0.026 0.000 1.267 219 A HN 2.183 nan 8.150 nan 0.000 0.418 220 G N -0.182 108.560 108.800 -0.096 0.000 2.566 220 G HA2 0.782 4.743 3.960 0.002 0.000 0.311 220 G HA3 0.782 4.743 3.960 0.002 0.000 0.311 220 G C -0.643 173.966 174.900 -0.486 0.000 1.322 220 G CA 0.145 45.076 45.100 -0.282 0.000 0.969 220 G HN 1.613 nan 8.290 nan 0.000 0.490 221 A N 0.539 123.121 122.820 -0.398 0.000 2.454 221 A HA 0.939 5.260 4.320 0.002 0.000 0.302 221 A C -0.399 177.034 177.584 -0.252 0.000 1.079 221 A CA -0.446 51.367 52.037 -0.373 0.000 0.731 221 A CB 1.972 20.808 19.000 -0.274 0.000 1.299 221 A HN 2.166 nan 8.150 nan 0.000 0.413 222 V N -1.373 118.415 119.914 -0.210 0.000 3.114 222 V HA 0.858 4.979 4.120 0.002 0.000 0.308 222 V C -1.003 174.983 176.094 -0.180 0.000 1.168 222 V CA -0.807 61.430 62.300 -0.105 0.000 1.015 222 V CB 1.511 33.363 31.823 0.048 0.000 1.050 222 V HN 0.793 nan 8.190 nan 0.000 0.433 223 V N 2.805 122.578 119.914 -0.234 0.000 2.347 223 V HA 0.554 4.675 4.120 0.002 0.000 0.280 223 V C -0.077 175.840 176.094 -0.295 0.000 1.021 223 V CA -0.372 61.677 62.300 -0.418 0.000 0.847 223 V CB 1.364 32.693 31.823 -0.823 0.000 0.990 223 V HN 0.775 nan 8.190 nan 0.000 0.444 224 V N 4.098 123.874 119.914 -0.231 0.000 2.483 224 V HA 0.966 5.086 4.120 0.002 0.000 0.295 224 V C 0.581 176.592 176.094 -0.139 0.000 1.035 224 V CA -0.061 62.158 62.300 -0.135 0.000 0.896 224 V CB 1.584 33.360 31.823 -0.078 0.000 0.986 224 V HN 1.010 nan 8.190 nan 0.000 0.447 225 G N 2.271 111.025 108.800 -0.076 0.000 2.703 225 G HA2 0.708 4.669 3.960 0.002 0.000 0.294 225 G HA3 0.708 4.669 3.960 0.002 0.000 0.294 225 G C -0.913 173.988 174.900 0.002 0.000 1.451 225 G CA -0.080 44.998 45.100 -0.035 0.000 0.869 225 G HN 1.004 nan 8.290 nan 0.000 0.516 226 A N 0.426 123.250 122.820 0.007 0.000 2.257 226 A HA 0.668 4.989 4.320 0.002 0.000 0.289 226 A C 0.335 177.940 177.584 0.036 0.000 1.095 226 A CA 0.267 52.316 52.037 0.020 0.000 0.836 226 A CB 0.119 19.126 19.000 0.012 0.000 1.111 226 A HN 1.199 nan 8.150 nan 0.000 0.497 227 D N -0.558 119.863 120.400 0.035 0.000 2.737 227 D HA -0.101 4.540 4.640 0.002 0.000 0.238 227 D C -2.141 174.188 176.300 0.048 0.000 1.157 227 D CA 0.974 54.996 54.000 0.038 0.000 0.694 227 D CB -1.893 38.927 40.800 0.035 0.000 1.021 227 D HN 0.470 nan 8.370 nan 0.000 0.420 228 P HA -0.062 nan 4.420 nan 0.000 0.261 228 P C 0.604 177.935 177.300 0.051 0.000 1.173 228 P CA -0.466 62.673 63.100 0.065 0.000 0.760 228 P CB 0.668 32.401 31.700 0.056 0.000 0.783 229 L N 2.773 124.030 121.223 0.056 0.000 2.584 229 L HA 0.020 4.361 4.340 0.002 0.000 0.272 229 L C 1.287 178.166 176.870 0.015 0.000 1.195 229 L CA 0.522 55.379 54.840 0.028 0.000 0.920 229 L CB -1.181 40.886 42.059 0.014 0.000 1.173 229 L HN 0.558 nan 8.230 nan 0.000 0.489 230 E N 2.592 122.796 120.200 0.008 0.000 2.415 230 E HA 0.208 4.558 4.350 0.002 0.000 0.260 230 E C 1.052 177.646 176.600 -0.009 0.000 1.016 230 E CA 0.696 57.097 56.400 0.001 0.000 0.924 230 E CB 0.291 29.990 29.700 -0.001 0.000 0.961 230 E HN 0.827 nan 8.360 nan 0.000 0.459 231 G N 4.107 112.900 108.800 -0.011 0.000 2.155 231 G HA2 -0.258 3.703 3.960 0.002 0.000 0.257 231 G HA3 -0.258 3.703 3.960 0.002 0.000 0.257 231 G C 0.562 175.445 174.900 -0.029 0.000 0.983 231 G CA 0.607 45.695 45.100 -0.020 0.000 0.676 231 G HN 0.636 nan 8.290 nan 0.000 0.528 232 I N -1.128 119.426 120.570 -0.027 0.000 4.398 232 I HA 0.270 4.441 4.170 0.002 0.000 0.310 232 I C 0.744 176.838 176.117 -0.039 0.000 1.232 232 I CA 0.034 61.304 61.300 -0.050 0.000 1.312 232 I CB 0.544 38.501 38.000 -0.070 0.000 1.347 232 I HN 0.077 nan 8.210 nan 0.000 0.454 233 E N 3.023 123.227 120.200 0.006 0.000 2.145 233 E HA 0.293 4.644 4.350 0.002 0.000 0.270 233 E C -0.745 175.886 176.600 0.053 0.000 0.906 233 E CA -0.635 55.804 56.400 0.065 0.000 0.761 233 E CB 1.417 31.202 29.700 0.141 0.000 1.116 233 E HN 0.024 nan 8.360 nan 0.000 0.408 234 K N 2.539 122.968 120.400 0.048 0.000 2.334 234 K HA 0.418 4.738 4.320 0.002 0.000 0.265 234 K C -2.848 173.759 176.600 0.011 0.000 1.039 234 K CA -2.075 54.222 56.287 0.017 0.000 0.920 234 K CB 0.850 33.347 32.500 -0.004 0.000 1.160 234 K HN 0.043 nan 8.250 nan 0.000 0.451 235 P HA 0.127 nan 4.420 nan 0.000 0.271 235 P C 0.040 177.285 177.300 -0.091 0.000 1.216 235 P CA -0.285 62.806 63.100 -0.015 0.000 0.771 235 P CB 0.639 32.339 31.700 0.001 0.000 0.864 236 I N 1.280 121.769 120.570 -0.134 0.000 2.480 236 I HA -0.042 4.128 4.170 0.002 0.000 0.251 236 I C 0.182 175.941 176.117 -0.596 0.000 1.124 236 I CA 1.182 62.266 61.300 -0.362 0.000 1.444 236 I CB -0.164 37.633 38.000 -0.338 0.000 1.098 236 I HN 0.299 nan 8.210 nan 0.000 0.428 237 Y N -0.336 119.966 120.300 0.003 0.000 2.625 237 Y HA 0.439 4.990 4.550 0.001 0.000 0.338 237 Y C -0.602 175.317 175.900 0.032 0.000 1.123 237 Y CA -1.382 56.736 58.100 0.029 0.000 1.046 237 Y CB 1.200 39.701 38.460 0.069 0.000 1.299 237 Y HN -0.136 nan 8.280 nan 0.000 0.464 238 E N 1.762 122.102 120.200 0.233 0.000 2.171 238 E HA 0.483 4.834 4.350 0.002 0.000 0.271 238 E C -1.171 175.518 176.600 0.148 0.000 0.916 238 E CA -0.661 55.828 56.400 0.148 0.000 0.774 238 E CB 2.034 31.801 29.700 0.111 0.000 1.128 238 E HN 0.417 nan 8.360 nan 0.000 0.403 239 I N 2.973 123.602 120.570 0.098 0.000 2.421 239 I HA 0.034 4.205 4.170 0.002 0.000 0.291 239 I C 1.053 177.214 176.117 0.073 0.000 1.089 239 I CA 0.214 61.552 61.300 0.063 0.000 1.354 239 I CB 0.934 38.950 38.000 0.027 0.000 1.413 239 I HN 0.699 nan 8.210 nan 0.000 0.513 240 A N 5.595 128.472 122.820 0.094 0.000 1.943 240 A HA 0.603 4.924 4.320 0.002 0.000 0.213 240 A C 1.006 178.597 177.584 0.012 0.000 1.181 240 A CA 0.946 53.040 52.037 0.095 0.000 0.653 240 A CB 0.164 19.279 19.000 0.192 0.000 0.833 240 A HN 0.726 nan 8.150 nan 0.000 0.451 241 A N -1.764 121.043 122.820 -0.022 0.000 2.589 241 A HA 0.714 5.035 4.320 0.002 0.000 0.296 241 A C -0.798 176.756 177.584 -0.050 0.000 1.062 241 A CA 0.141 52.150 52.037 -0.045 0.000 0.686 241 A CB 0.773 19.727 19.000 -0.077 0.000 1.282 241 A HN 1.627 nan 8.150 nan 0.000 0.404 242 A N 2.325 125.120 122.820 -0.042 0.000 2.427 242 A HA 0.856 5.176 4.320 0.002 0.000 0.298 242 A C -0.565 176.999 177.584 -0.033 0.000 1.036 242 A CA -0.075 51.938 52.037 -0.041 0.000 0.701 242 A CB 1.044 20.025 19.000 -0.032 0.000 1.250 242 A HN 2.226 nan 8.150 nan 0.000 0.412 243 M N 1.451 121.032 119.600 -0.031 0.000 2.644 243 M HA 0.668 5.149 4.480 0.002 0.000 0.273 243 M C -1.735 174.558 176.300 -0.013 0.000 1.253 243 M CA -0.515 54.773 55.300 -0.021 0.000 0.852 243 M CB 1.885 34.469 32.600 -0.026 0.000 1.708 243 M HN 0.806 nan 8.290 nan 0.000 0.471 244 Q N 1.534 121.330 119.800 -0.006 0.000 2.394 244 Q HA 0.683 5.024 4.340 0.002 0.000 0.273 244 Q C -1.768 174.227 176.000 -0.008 0.000 1.089 244 Q CA -0.430 55.372 55.803 -0.002 0.000 0.812 244 Q CB 2.855 31.601 28.738 0.013 0.000 1.353 244 Q HN 0.847 nan 8.270 nan 0.000 0.438 245 E N 1.059 121.250 120.200 -0.015 0.000 2.429 245 E HA 0.581 4.932 4.350 0.002 0.000 0.276 245 E C -1.404 175.180 176.600 -0.027 0.000 0.953 245 E CA -0.917 55.473 56.400 -0.016 0.000 0.787 245 E CB 2.202 31.895 29.700 -0.012 0.000 1.307 245 E HN 0.433 nan 8.360 nan 0.000 0.458 246 T N 1.084 115.626 114.554 -0.020 0.000 2.829 246 T HA 0.343 4.694 4.350 0.002 0.000 0.280 246 T C -0.542 174.150 174.700 -0.013 0.000 0.999 246 T CA -0.628 61.459 62.100 -0.022 0.000 0.983 246 T CB 1.397 70.259 68.868 -0.010 0.000 0.968 246 T HN 0.348 nan 8.240 nan 0.000 0.446 247 V N 3.211 123.117 119.914 -0.014 0.000 2.455 247 V HA 0.460 4.581 4.120 0.002 0.000 0.273 247 V C 0.924 177.020 176.094 0.003 0.000 1.045 247 V CA -0.886 61.409 62.300 -0.008 0.000 0.976 247 V CB 0.548 32.362 31.823 -0.014 0.000 0.993 247 V HN 1.117 nan 8.190 nan 0.000 0.475 248 A N 4.210 127.033 122.820 0.005 0.000 2.531 248 A HA 0.262 4.582 4.320 0.002 0.000 0.236 248 A C 0.866 178.461 177.584 0.017 0.000 1.062 248 A CA 0.065 52.109 52.037 0.012 0.000 0.760 248 A CB -0.422 18.583 19.000 0.009 0.000 0.995 248 A HN 1.078 nan 8.150 nan 0.000 0.501 249 E N 0.230 120.445 120.200 0.025 0.000 2.297 249 E HA -0.212 4.139 4.350 0.002 0.000 0.228 249 E C 0.318 176.941 176.600 0.038 0.000 1.213 249 E CA 0.792 57.211 56.400 0.031 0.000 0.712 249 E CB -1.902 27.812 29.700 0.024 0.000 1.202 249 E HN 0.993 nan 8.360 nan 0.000 0.376 250 S N -1.444 114.283 115.700 0.046 0.000 2.952 250 S HA 0.012 4.483 4.470 0.002 0.000 0.251 250 S C 1.423 176.078 174.600 0.092 0.000 1.021 250 S CA -0.226 58.010 58.200 0.059 0.000 1.067 250 S CB 0.613 63.837 63.200 0.039 0.000 1.002 250 S HN 0.341 nan 8.310 nan 0.000 0.574 251 Q N 2.019 121.880 119.800 0.101 0.000 2.181 251 Q HA -0.068 4.273 4.340 0.002 0.000 0.205 251 Q C 1.597 177.739 176.000 0.237 0.000 0.980 251 Q CA 2.208 58.099 55.803 0.147 0.000 0.862 251 Q CB -1.330 27.487 28.738 0.132 0.000 0.905 251 Q HN 0.580 nan 8.270 nan 0.000 0.429 252 G N 0.183 109.107 108.800 0.206 0.000 2.848 252 G HA2 0.208 4.169 3.960 0.002 0.000 0.208 252 G HA3 0.208 4.169 3.960 0.002 0.000 0.208 252 G C 1.368 176.489 174.900 0.368 0.000 1.152 252 G CA 0.472 45.736 45.100 0.274 0.000 0.789 252 G HN 0.537 nan 8.290 nan 0.000 0.531 253 A N -0.704 122.274 122.820 0.263 0.000 1.930 253 A HA 0.496 4.817 4.320 0.002 0.000 0.215 253 A C 0.815 178.537 177.584 0.229 0.000 1.176 253 A CA 1.212 53.374 52.037 0.207 0.000 0.632 253 A CB 0.179 19.252 19.000 0.122 0.000 0.819 253 A HN 0.798 nan 8.150 nan 0.000 0.445 254 V N -2.548 117.455 119.914 0.147 0.000 3.077 254 V HA 0.655 4.776 4.120 0.002 0.000 0.299 254 V C -0.323 175.543 176.094 -0.380 0.000 1.276 254 V CA 0.316 62.586 62.300 -0.050 0.000 0.993 254 V CB 1.674 33.550 31.823 0.087 0.000 1.076 254 V HN 1.298 nan 8.190 nan 0.000 0.434 255 G N 2.775 111.021 108.800 -0.923 0.000 2.323 255 G HA2 0.732 4.693 3.960 0.002 0.000 0.291 255 G HA3 0.732 4.693 3.960 0.002 0.000 0.291 255 G C -0.386 174.180 174.900 -0.556 0.000 1.278 255 G CA 0.208 44.913 45.100 -0.657 0.000 0.860 255 G HN 1.856 nan 8.290 nan 0.000 0.504 256 G N -1.713 107.073 108.800 -0.023 0.000 2.608 256 G HA2 0.659 4.620 3.960 0.002 0.000 0.291 256 G HA3 0.659 4.620 3.960 0.002 0.000 0.291 256 G C -2.064 172.828 174.900 -0.013 0.000 1.425 256 G CA -0.658 44.527 45.100 0.142 0.000 0.787 256 G HN 0.834 nan 8.290 nan 0.000 0.484 257 H N -0.544 118.726 119.070 0.332 0.000 2.679 257 H HA 0.493 5.050 4.556 0.001 0.000 0.360 257 H C -1.173 173.896 175.328 -0.433 0.000 1.105 257 H CA -0.723 55.327 56.048 0.002 0.000 1.196 257 H CB 2.334 32.104 29.762 0.013 0.000 1.636 257 H HN 0.403 nan 8.280 nan 0.000 0.531 258 L N 4.184 124.936 121.223 -0.785 0.000 2.255 258 L HA 0.350 4.691 4.340 0.002 0.000 0.289 258 L C -0.233 176.146 176.870 -0.818 0.000 1.046 258 L CA -0.153 53.958 54.840 -1.215 0.000 0.816 258 L CB -0.197 40.990 42.059 -1.454 0.000 1.197 258 L HN 0.504 nan 8.230 nan 0.000 0.427 259 R N 3.271 123.256 120.500 -0.860 0.000 3.045 259 R HA 0.586 4.927 4.340 0.002 0.000 0.245 259 R C 0.829 176.572 176.300 -0.928 0.000 1.333 259 R CA -0.202 55.347 56.100 -0.918 0.000 1.036 259 R CB 0.353 29.915 30.300 -1.230 0.000 1.340 259 R HN 0.508 nan 8.270 nan 0.000 0.488 260 A N 0.745 123.114 122.820 -0.751 0.000 2.032 260 A HA -0.176 4.145 4.320 0.002 0.000 0.221 260 A C 1.354 178.804 177.584 -0.223 0.000 1.165 260 A CA 1.893 53.672 52.037 -0.430 0.000 0.645 260 A CB -0.794 18.055 19.000 -0.252 0.000 0.807 260 A HN 0.530 nan 8.150 nan 0.000 0.453 261 F N -2.198 117.698 119.950 -0.089 0.000 2.732 261 F HA 0.512 5.040 4.527 0.001 0.000 0.303 261 F C 0.967 176.779 175.800 0.021 0.000 1.110 261 F CA -0.729 57.264 58.000 -0.011 0.000 1.355 261 F CB -1.134 37.860 39.000 -0.009 0.000 1.081 261 F HN 0.492 nan 8.300 nan 0.000 0.565 262 G N -0.197 108.683 108.800 0.133 0.000 2.472 262 G HA2 -0.239 3.722 3.960 0.002 0.000 0.205 262 G HA3 -0.239 3.722 3.960 0.002 0.000 0.205 262 G C -1.240 173.662 174.900 0.003 0.000 1.270 262 G CA -0.840 44.357 45.100 0.162 0.000 0.974 262 G HN 0.296 nan 8.290 nan 0.000 0.542 263 W N 0.814 122.139 121.300 0.041 0.000 2.316 263 W HA 0.583 5.244 4.660 0.001 0.000 0.311 263 W C 0.810 177.106 176.519 -0.372 0.000 1.217 263 W CA 0.709 57.921 57.345 -0.221 0.000 1.199 263 W CB 1.739 30.980 29.460 -0.364 0.000 1.202 263 W HN 0.641 nan 8.180 nan 0.000 0.528 264 T N 4.076 118.565 114.554 -0.108 0.000 2.829 264 T HA 0.651 5.002 4.350 0.002 0.000 0.280 264 T C -1.058 173.372 174.700 -0.449 0.000 0.999 264 T CA -0.564 61.409 62.100 -0.212 0.000 0.983 264 T CB 0.311 69.247 68.868 0.112 0.000 0.968 264 T HN 0.109 nan 8.240 nan 0.000 0.446 265 F N 3.791 123.635 119.950 -0.176 0.000 2.556 265 F HA 0.706 5.233 4.527 0.001 0.000 0.327 265 F C -0.314 175.479 175.800 -0.012 0.000 1.059 265 F CA -1.041 56.730 58.000 -0.381 0.000 0.953 265 F CB 1.403 39.686 39.000 -1.196 0.000 1.227 265 F HN 0.678 nan 8.300 nan 0.000 0.478 266 Y N 0.508 120.994 120.300 0.311 0.000 2.581 266 Y HA 0.839 5.390 4.550 0.001 0.000 0.345 266 Y C -1.600 174.531 175.900 0.385 0.000 1.036 266 Y CA -2.594 55.660 58.100 0.257 0.000 1.042 266 Y CB 1.780 40.292 38.460 0.085 0.000 1.289 266 Y HN 0.543 nan 8.280 nan 0.000 0.471 267 F N 0.167 120.349 119.950 0.386 0.000 2.678 267 F HA 0.754 5.282 4.527 0.001 0.000 0.308 267 F C -2.266 173.662 175.800 0.214 0.000 1.118 267 F CA -1.714 56.428 58.000 0.238 0.000 0.959 267 F CB 1.033 40.127 39.000 0.157 0.000 1.305 267 F HN 0.595 nan 8.300 nan 0.000 0.443 268 L N 2.447 123.839 121.223 0.280 0.000 2.379 268 L HA 0.419 4.760 4.340 0.002 0.000 0.269 268 L C 0.854 177.908 176.870 0.307 0.000 1.084 268 L CA -0.795 54.150 54.840 0.175 0.000 0.802 268 L CB 0.884 43.025 42.059 0.137 0.000 1.175 268 L HN 0.682 nan 8.230 nan 0.000 0.448 269 N N 0.664 119.489 118.700 0.209 0.000 2.205 269 N HA -0.174 4.567 4.740 0.002 0.000 0.186 269 N C 1.387 176.970 175.510 0.121 0.000 1.015 269 N CA 0.968 54.140 53.050 0.203 0.000 0.862 269 N CB -0.069 38.496 38.487 0.129 0.000 0.986 269 N HN 0.560 nan 8.380 nan 0.000 0.429 270 Q N 0.373 120.229 119.800 0.092 0.000 2.482 270 Q HA 0.038 4.379 4.340 0.002 0.000 0.209 270 Q C 1.782 177.800 176.000 0.029 0.000 0.961 270 Q CA 0.077 55.908 55.803 0.045 0.000 0.945 270 Q CB -0.396 28.362 28.738 0.033 0.000 1.012 270 Q HN 0.391 nan 8.270 nan 0.000 0.515 271 L N 1.186 122.449 121.223 0.066 0.000 2.089 271 L HA -0.153 4.188 4.340 0.002 0.000 0.213 271 L C -0.707 176.123 176.870 -0.065 0.000 1.079 271 L CA 1.910 56.766 54.840 0.028 0.000 0.758 271 L CB -1.321 40.787 42.059 0.082 0.000 0.891 271 L HN 0.135 nan 8.230 nan 0.000 0.433 272 P HA -0.117 nan 4.420 nan 0.000 0.214 272 P C 1.613 178.824 177.300 -0.147 0.000 1.162 272 P CA 1.836 64.849 63.100 -0.146 0.000 0.879 272 P CB -0.097 31.526 31.700 -0.129 0.000 0.786 273 A N -0.385 122.377 122.820 -0.097 0.000 1.917 273 A HA -0.225 4.096 4.320 0.002 0.000 0.219 273 A C 2.234 179.763 177.584 -0.092 0.000 1.182 273 A CA 1.785 53.770 52.037 -0.087 0.000 0.633 273 A CB -1.782 17.187 19.000 -0.052 0.000 0.819 273 A HN 0.114 nan 8.150 nan 0.000 0.448 274 I N -0.578 119.947 120.570 -0.075 0.000 2.226 274 I HA -0.269 3.902 4.170 0.002 0.000 0.245 274 I C 2.334 178.382 176.117 -0.115 0.000 1.100 274 I CA 1.436 62.696 61.300 -0.068 0.000 1.374 274 I CB -0.386 37.597 38.000 -0.029 0.000 1.057 274 I HN 0.322 nan 8.210 nan 0.000 0.413 275 I N 0.799 121.261 120.570 -0.180 0.000 2.202 275 I HA -0.254 3.917 4.170 0.002 0.000 0.242 275 I C 2.830 178.786 176.117 -0.268 0.000 1.091 275 I CA 1.368 62.498 61.300 -0.284 0.000 1.368 275 I CB -0.487 37.208 38.000 -0.509 0.000 1.058 275 I HN 0.158 nan 8.210 nan 0.000 0.410 276 A N 0.392 123.061 122.820 -0.252 0.000 1.902 276 A HA -0.225 4.096 4.320 0.002 0.000 0.217 276 A C 1.839 179.313 177.584 -0.184 0.000 1.181 276 A CA 2.047 53.943 52.037 -0.236 0.000 0.623 276 A CB -0.549 18.322 19.000 -0.215 0.000 0.818 276 A HN 0.350 nan 8.150 nan 0.000 0.443 277 D N -0.208 120.109 120.400 -0.138 0.000 2.347 277 D HA -0.022 4.619 4.640 0.002 0.000 0.215 277 D C 0.759 177.007 176.300 -0.086 0.000 0.976 277 D CA 0.561 54.503 54.000 -0.097 0.000 0.884 277 D CB -0.128 40.631 40.800 -0.069 0.000 0.915 277 D HN 0.414 nan 8.370 nan 0.000 0.526 278 N N 0.040 118.679 118.700 -0.102 0.000 2.204 278 N HA 0.049 4.790 4.740 0.002 0.000 0.219 278 N C 1.053 176.509 175.510 -0.089 0.000 1.151 278 N CA -0.079 52.924 53.050 -0.078 0.000 0.867 278 N CB 1.051 39.500 38.487 -0.064 0.000 1.043 278 N HN 0.071 nan 8.380 nan 0.000 0.516 279 L N 0.666 121.810 121.223 -0.133 0.000 2.162 279 L HA 0.206 4.547 4.340 0.002 0.000 0.205 279 L C 2.318 179.090 176.870 -0.162 0.000 1.086 279 L CA 1.139 55.888 54.840 -0.151 0.000 0.778 279 L CB -0.753 41.176 42.059 -0.216 0.000 0.928 279 L HN 0.101 nan 8.230 nan 0.000 0.446 280 G N -0.792 107.910 108.800 -0.164 0.000 2.440 280 G HA2 -0.343 3.618 3.960 0.002 0.000 0.218 280 G HA3 -0.343 3.618 3.960 0.002 0.000 0.218 280 G C 1.780 176.711 174.900 0.051 0.000 1.154 280 G CA 0.930 45.976 45.100 -0.091 0.000 0.767 280 G HN 0.342 nan 8.290 nan 0.000 0.552 281 R N 0.200 120.714 120.500 0.025 0.000 2.083 281 R HA -0.075 4.266 4.340 0.002 0.000 0.237 281 R C 2.704 179.023 176.300 0.030 0.000 1.137 281 R CA 1.953 58.075 56.100 0.036 0.000 0.951 281 R CB -0.550 29.758 30.300 0.013 0.000 0.851 281 R HN 0.297 nan 8.270 nan 0.000 0.434 282 S N 0.515 116.215 115.700 -0.001 0.000 2.353 282 S HA -0.095 4.376 4.470 0.002 0.000 0.222 282 S C 1.832 176.437 174.600 0.008 0.000 1.035 282 S CA 1.536 59.732 58.200 -0.007 0.000 1.025 282 S CB -0.192 62.995 63.200 -0.022 0.000 0.902 282 S HN 0.299 nan 8.310 nan 0.000 0.440 283 L N 1.218 122.445 121.223 0.006 0.000 2.141 283 L HA -0.057 4.284 4.340 0.002 0.000 0.209 283 L C 2.580 179.578 176.870 0.213 0.000 1.094 283 L CA 1.038 55.915 54.840 0.061 0.000 0.763 283 L CB -0.482 41.540 42.059 -0.060 0.000 0.908 283 L HN 0.361 nan 8.230 nan 0.000 0.437 284 E N 0.838 121.196 120.200 0.263 0.000 2.033 284 E HA -0.319 4.032 4.350 0.002 0.000 0.199 284 E C 2.323 178.962 176.600 0.065 0.000 1.011 284 E CA 1.688 58.208 56.400 0.200 0.000 0.815 284 E CB -0.005 29.795 29.700 0.167 0.000 0.755 284 E HN 0.281 nan 8.360 nan 0.000 0.451 285 R N -0.124 120.398 120.500 0.036 0.000 2.159 285 R HA -0.150 4.191 4.340 0.002 0.000 0.237 285 R C 1.969 178.247 176.300 -0.036 0.000 1.131 285 R CA 1.487 57.584 56.100 -0.005 0.000 0.982 285 R CB -0.177 30.119 30.300 -0.007 0.000 0.868 285 R HN 0.198 nan 8.270 nan 0.000 0.453 286 A N -0.576 122.221 122.820 -0.037 0.000 1.984 286 A HA 0.120 4.441 4.320 0.002 0.000 0.214 286 A C 1.799 179.299 177.584 -0.140 0.000 1.173 286 A CA 0.612 52.597 52.037 -0.087 0.000 0.673 286 A CB 0.152 19.099 19.000 -0.090 0.000 0.830 286 A HN 0.334 nan 8.150 nan 0.000 0.453 287 L N -1.973 119.188 121.223 -0.103 0.000 2.642 287 L HA 0.225 4.566 4.340 0.002 0.000 0.233 287 L C 2.690 179.457 176.870 -0.171 0.000 1.077 287 L CA 0.631 55.371 54.840 -0.166 0.000 0.879 287 L CB -0.181 41.828 42.059 -0.085 0.000 1.151 287 L HN 0.301 nan 8.230 nan 0.000 0.495 288 A N 1.563 124.316 122.820 -0.111 0.000 1.892 288 A HA -0.149 4.172 4.320 0.002 0.000 0.218 288 A C -0.140 177.367 177.584 -0.129 0.000 1.188 288 A CA 1.879 53.849 52.037 -0.111 0.000 0.631 288 A CB -1.852 17.105 19.000 -0.072 0.000 0.822 288 A HN 0.232 nan 8.150 nan 0.000 0.447 289 P HA -0.160 nan 4.420 nan 0.000 0.218 289 P C 0.988 178.178 177.300 -0.183 0.000 1.146 289 P CA 1.054 64.069 63.100 -0.141 0.000 0.820 289 P CB -0.169 31.442 31.700 -0.149 0.000 0.778 290 L N -3.231 117.829 121.223 -0.272 0.000 2.558 290 L HA 0.267 4.608 4.340 0.002 0.000 0.225 290 L C 1.502 178.259 176.870 -0.187 0.000 1.128 290 L CA 0.523 55.157 54.840 -0.344 0.000 0.868 290 L CB -0.995 40.623 42.059 -0.735 0.000 1.006 290 L HN 0.054 nan 8.230 nan 0.000 0.454 291 G N 1.429 110.142 108.800 -0.145 0.000 2.198 291 G HA2 -0.274 3.687 3.960 0.002 0.000 0.260 291 G HA3 -0.274 3.687 3.960 0.002 0.000 0.260 291 G C 0.366 175.216 174.900 -0.084 0.000 1.025 291 G CA 0.402 45.446 45.100 -0.093 0.000 0.769 291 G HN 0.317 nan 8.290 nan 0.000 0.507 292 V N -2.082 117.762 119.914 -0.117 0.000 2.715 292 V HA 0.799 4.920 4.120 0.002 0.000 0.299 292 V C 1.147 177.153 176.094 -0.147 0.000 1.054 292 V CA 0.523 62.767 62.300 -0.094 0.000 1.077 292 V CB 1.710 33.482 31.823 -0.085 0.000 0.972 292 V HN 0.280 nan 8.190 nan 0.000 0.484 293 R N 1.604 122.017 120.500 -0.145 0.000 2.469 293 R HA 0.397 4.738 4.340 0.002 0.000 0.250 293 R C 0.123 176.242 176.300 -0.301 0.000 0.909 293 R CA 0.345 56.320 56.100 -0.209 0.000 1.050 293 R CB 0.266 30.484 30.300 -0.136 0.000 1.256 293 R HN 0.884 nan 8.270 nan 0.000 0.550 294 E N -1.383 118.676 120.200 -0.235 0.000 2.266 294 E HA 0.103 4.454 4.350 0.002 0.000 0.268 294 E C -0.137 176.409 176.600 -0.091 0.000 0.879 294 E CA -0.534 55.725 56.400 -0.235 0.000 0.762 294 E CB 0.671 30.327 29.700 -0.074 0.000 1.199 294 E HN 0.083 nan 8.360 nan 0.000 0.422 295 W N 1.223 122.609 121.300 0.143 0.000 2.421 295 W HA -0.036 4.625 4.660 0.002 0.000 0.270 295 W C 1.405 178.153 176.519 0.381 0.000 1.233 295 W CA -0.030 57.490 57.345 0.291 0.000 1.226 295 W CB 0.127 29.750 29.460 0.271 0.000 1.121 295 W HN 0.311 nan 8.180 nan 0.000 0.579 296 N N 0.446 119.380 118.700 0.391 0.000 2.461 296 N HA -0.074 4.667 4.740 0.002 0.000 0.188 296 N C 0.402 176.066 175.510 0.257 0.000 1.134 296 N CA 0.791 54.030 53.050 0.315 0.000 0.878 296 N CB -0.134 38.462 38.487 0.182 0.000 0.972 296 N HN 0.213 nan 8.380 nan 0.000 0.456 297 D N 0.194 120.726 120.400 0.221 0.000 2.323 297 D HA -0.025 4.616 4.640 0.002 0.000 0.209 297 D C 1.008 177.420 176.300 0.188 0.000 0.973 297 D CA 0.391 54.489 54.000 0.164 0.000 0.874 297 D CB 0.566 41.424 40.800 0.097 0.000 0.930 297 D HN 0.121 nan 8.370 nan 0.000 0.521 298 V N -1.307 118.723 119.914 0.195 0.000 2.919 298 V HA 0.638 4.759 4.120 0.002 0.000 0.316 298 V C -0.112 176.022 176.094 0.066 0.000 1.077 298 V CA -1.303 61.019 62.300 0.036 0.000 0.977 298 V CB 1.339 33.006 31.823 -0.261 0.000 1.039 298 V HN -0.037 nan 8.190 nan 0.000 0.441 299 F N 0.191 120.115 119.950 -0.043 0.000 2.370 299 F HA 0.860 5.387 4.527 0.001 0.000 0.319 299 F C -0.932 174.736 175.800 -0.219 0.000 1.129 299 F CA -1.472 56.549 58.000 0.035 0.000 1.109 299 F CB 0.739 39.783 39.000 0.074 0.000 1.262 299 F HN 0.541 nan 8.300 nan 0.000 0.534 300 W N 1.382 122.824 121.300 0.237 0.000 2.647 300 W HA 0.599 5.260 4.660 0.001 0.000 0.328 300 W C -1.695 174.900 176.519 0.127 0.000 1.018 300 W CA -1.020 56.377 57.345 0.085 0.000 1.245 300 W CB 2.000 31.490 29.460 0.051 0.000 1.356 300 W HN 0.350 nan 8.180 nan 0.000 0.443 301 V N 4.285 124.323 119.914 0.207 0.000 2.240 301 V HA 0.573 4.694 4.120 0.002 0.000 0.265 301 V C 0.386 176.552 176.094 0.119 0.000 1.073 301 V CA -0.797 61.588 62.300 0.142 0.000 0.857 301 V CB -0.134 31.707 31.823 0.029 0.000 1.114 301 V HN 0.582 nan 8.190 nan 0.000 0.469 302 A N 2.842 125.764 122.820 0.170 0.000 2.309 302 A HA 0.594 4.915 4.320 0.002 0.000 0.298 302 A C -0.210 177.421 177.584 0.079 0.000 1.165 302 A CA -0.440 51.692 52.037 0.158 0.000 0.821 302 A CB 0.185 19.290 19.000 0.174 0.000 1.102 302 A HN 0.943 nan 8.150 nan 0.000 0.500 303 H N 4.232 123.236 119.070 -0.110 0.000 2.767 303 H HA 0.325 4.882 4.556 0.001 0.000 0.316 303 H C -1.761 173.479 175.328 -0.147 0.000 1.059 303 H CA -1.386 54.520 56.048 -0.237 0.000 1.461 303 H CB 1.123 30.560 29.762 -0.541 0.000 1.475 303 H HN 0.332 nan 8.280 nan 0.000 0.531 304 P HA -0.000 nan 4.420 nan 0.000 0.215 304 P C 1.030 178.095 177.300 -0.390 0.000 1.157 304 P CA 1.989 64.860 63.100 -0.381 0.000 0.856 304 P CB 0.207 31.749 31.700 -0.263 0.000 0.786 305 G N 1.152 109.571 108.800 -0.635 0.000 5.426 305 G HA2 -0.278 3.683 3.960 0.002 0.000 0.297 305 G HA3 -0.278 3.683 3.960 0.002 0.000 0.297 305 G C 0.146 175.000 174.900 -0.076 0.000 1.422 305 G CA 0.696 45.740 45.100 -0.092 0.000 0.938 305 G HN 0.787 nan 8.290 nan 0.000 0.754 306 N N -2.420 116.104 118.700 -0.293 0.000 3.308 306 N HA 0.302 5.043 4.740 0.002 0.000 0.276 306 N C 0.367 175.519 175.510 -0.596 0.000 1.533 306 N CA 0.195 52.921 53.050 -0.539 0.000 0.878 306 N CB -0.140 38.251 38.487 -0.161 0.000 1.566 306 N HN 0.427 nan 8.380 nan 0.000 0.546 307 W N 0.217 121.102 121.300 -0.691 0.000 2.358 307 W HA -0.026 4.635 4.660 0.001 0.000 0.303 307 W C 1.592 177.948 176.519 -0.272 0.000 1.208 307 W CA 2.355 59.441 57.345 -0.432 0.000 1.274 307 W CB -0.340 29.003 29.460 -0.195 0.000 1.138 307 W HN 0.743 nan 8.180 nan 0.000 0.515 308 A N 0.704 123.495 122.820 -0.049 0.000 1.902 308 A HA -0.203 4.118 4.320 0.002 0.000 0.217 308 A C 1.951 179.415 177.584 -0.200 0.000 1.181 308 A CA 1.894 53.870 52.037 -0.102 0.000 0.623 308 A CB -1.057 17.899 19.000 -0.073 0.000 0.818 308 A HN 0.309 nan 8.150 nan 0.000 0.443 309 I N -0.276 120.157 120.570 -0.228 0.000 2.179 309 I HA -0.278 3.893 4.170 0.002 0.000 0.242 309 I C 2.304 178.240 176.117 -0.302 0.000 1.088 309 I CA 1.500 62.644 61.300 -0.260 0.000 1.357 309 I CB -0.427 37.440 38.000 -0.221 0.000 1.051 309 I HN 0.304 nan 8.210 nan 0.000 0.409 310 I N 0.639 121.000 120.570 -0.349 0.000 2.163 310 I HA -0.328 3.843 4.170 0.002 0.000 0.243 310 I C 2.130 178.000 176.117 -0.412 0.000 1.085 310 I CA 1.469 62.534 61.300 -0.391 0.000 1.347 310 I CB -0.623 37.058 38.000 -0.532 0.000 1.044 310 I HN 0.218 nan 8.210 nan 0.000 0.408 311 D N 1.159 121.289 120.400 -0.450 0.000 2.103 311 D HA -0.217 4.424 4.640 0.002 0.000 0.190 311 D C 2.264 178.407 176.300 -0.261 0.000 0.997 311 D CA 1.955 55.743 54.000 -0.354 0.000 0.833 311 D CB -0.313 40.313 40.800 -0.290 0.000 0.961 311 D HN 0.379 nan 8.370 nan 0.000 0.447 312 A N 0.136 122.814 122.820 -0.236 0.000 1.933 312 A HA -0.118 4.203 4.320 0.002 0.000 0.218 312 A C 2.389 179.831 177.584 -0.237 0.000 1.175 312 A CA 0.946 52.861 52.037 -0.203 0.000 0.628 312 A CB -0.671 18.217 19.000 -0.187 0.000 0.814 312 A HN 0.249 nan 8.150 nan 0.000 0.444 313 I N -0.722 119.676 120.570 -0.287 0.000 2.315 313 I HA -0.230 3.941 4.170 0.002 0.000 0.248 313 I C 2.529 178.439 176.117 -0.344 0.000 1.117 313 I CA 1.706 62.810 61.300 -0.327 0.000 1.404 313 I CB -0.276 37.516 38.000 -0.346 0.000 1.071 313 I HN 0.537 nan 8.210 nan 0.000 0.419 314 E N 1.442 121.448 120.200 -0.323 0.000 2.072 314 E HA -0.219 4.132 4.350 0.002 0.000 0.191 314 E C 2.293 178.756 176.600 -0.228 0.000 0.985 314 E CA 1.268 57.485 56.400 -0.306 0.000 0.801 314 E CB -0.013 29.513 29.700 -0.290 0.000 0.750 314 E HN 0.453 nan 8.360 nan 0.000 0.452 315 A N 1.126 123.830 122.820 -0.193 0.000 1.877 315 A HA -0.196 4.124 4.320 0.002 0.000 0.216 315 A C 2.127 179.639 177.584 -0.120 0.000 1.186 315 A CA 1.897 53.853 52.037 -0.136 0.000 0.620 315 A CB -0.439 18.492 19.000 -0.116 0.000 0.822 315 A HN 0.147 nan 8.150 nan 0.000 0.443 316 K N 0.035 120.344 120.400 -0.151 0.000 2.057 316 K HA 0.073 4.394 4.320 0.002 0.000 0.206 316 K C 1.554 178.085 176.600 -0.115 0.000 1.050 316 K CA 1.288 57.499 56.287 -0.127 0.000 0.935 316 K CB -0.453 31.953 32.500 -0.156 0.000 0.715 316 K HN 0.436 nan 8.250 nan 0.000 0.439 317 L N 0.481 121.579 121.223 -0.208 0.000 2.552 317 L HA 0.076 4.417 4.340 0.002 0.000 0.227 317 L C 0.230 177.119 176.870 0.032 0.000 1.146 317 L CA 0.326 55.056 54.840 -0.183 0.000 0.858 317 L CB -0.360 41.378 42.059 -0.535 0.000 0.969 317 L HN 0.349 nan 8.230 nan 0.000 0.451 318 Q N 0.379 120.158 119.800 -0.034 0.000 2.487 318 Q HA -0.172 4.169 4.340 0.002 0.000 0.279 318 Q C -0.470 175.520 176.000 -0.016 0.000 1.228 318 Q CA 0.265 56.065 55.803 -0.004 0.000 0.873 318 Q CB -1.469 27.302 28.738 0.055 0.000 1.260 318 Q HN 0.459 nan 8.270 nan 0.000 0.471 319 L N 1.130 122.287 121.223 -0.109 0.000 2.367 319 L HA 0.224 4.565 4.340 0.002 0.000 0.275 319 L C 1.122 177.936 176.870 -0.094 0.000 1.129 319 L CA -0.104 54.653 54.840 -0.138 0.000 0.839 319 L CB 0.736 42.584 42.059 -0.353 0.000 1.133 319 L HN 0.217 nan 8.230 nan 0.000 0.453 320 S N 2.526 118.204 115.700 -0.038 0.000 2.568 320 S HA 0.107 4.578 4.470 0.002 0.000 0.282 320 S C -1.786 172.785 174.600 -0.048 0.000 1.338 320 S CA -1.077 57.108 58.200 -0.024 0.000 1.045 320 S CB 0.568 63.777 63.200 0.014 0.000 0.873 320 S HN 0.461 nan 8.310 nan 0.000 0.516 321 P HA -0.126 nan 4.420 nan 0.000 0.223 321 P C 1.008 178.292 177.300 -0.028 0.000 1.144 321 P CA 1.284 64.352 63.100 -0.053 0.000 0.783 321 P CB -0.156 31.527 31.700 -0.029 0.000 0.771 322 D N -0.390 120.013 120.400 0.005 0.000 2.219 322 D HA -0.176 4.465 4.640 0.002 0.000 0.205 322 D C 1.456 177.790 176.300 0.056 0.000 0.970 322 D CA 1.186 55.208 54.000 0.037 0.000 0.851 322 D CB -0.560 40.273 40.800 0.055 0.000 0.943 322 D HN 0.027 nan 8.370 nan 0.000 0.488 323 K N 0.447 120.868 120.400 0.034 0.000 2.009 323 K HA -0.017 4.304 4.320 0.002 0.000 0.210 323 K C 2.103 178.741 176.600 0.063 0.000 1.049 323 K CA 0.766 57.096 56.287 0.070 0.000 0.929 323 K CB -0.423 31.997 32.500 -0.134 0.000 0.714 323 K HN 0.347 nan 8.250 nan 0.000 0.440 324 L N 1.477 122.670 121.223 -0.050 0.000 2.700 324 L HA 0.085 4.426 4.340 0.002 0.000 0.234 324 L C 2.023 178.883 176.870 -0.017 0.000 1.156 324 L CA 0.007 54.818 54.840 -0.049 0.000 0.946 324 L CB -0.077 41.876 42.059 -0.176 0.000 1.216 324 L HN 0.126 nan 8.230 nan 0.000 0.493 325 S N -0.394 115.318 115.700 0.020 0.000 2.383 325 S HA -0.220 4.251 4.470 0.002 0.000 0.229 325 S C 2.111 176.786 174.600 0.126 0.000 1.030 325 S CA 1.886 60.122 58.200 0.060 0.000 1.002 325 S CB -0.648 62.591 63.200 0.065 0.000 0.829 325 S HN 0.580 nan 8.310 nan 0.000 0.467 326 T N 0.042 114.673 114.554 0.128 0.000 2.821 326 T HA 0.170 4.521 4.350 0.002 0.000 0.267 326 T C 2.040 176.866 174.700 0.210 0.000 1.046 326 T CA 1.148 63.350 62.100 0.170 0.000 1.139 326 T CB -0.990 67.967 68.868 0.149 0.000 0.871 326 T HN 0.599 nan 8.240 nan 0.000 0.454 327 A N 2.268 125.176 122.820 0.148 0.000 1.877 327 A HA -0.050 4.270 4.320 0.002 0.000 0.216 327 A C 2.613 180.306 177.584 0.183 0.000 1.186 327 A CA 1.453 53.567 52.037 0.129 0.000 0.620 327 A CB -0.682 18.338 19.000 0.033 0.000 0.822 327 A HN 0.526 nan 8.150 nan 0.000 0.443 328 R N -1.480 119.104 120.500 0.139 0.000 2.091 328 R HA -0.166 4.175 4.340 0.002 0.000 0.238 328 R C 2.364 178.911 176.300 0.412 0.000 1.136 328 R CA 1.475 57.733 56.100 0.264 0.000 0.959 328 R CB -0.663 29.715 30.300 0.129 0.000 0.856 328 R HN 0.798 nan 8.270 nan 0.000 0.437 329 H N 0.718 119.937 119.070 0.247 0.000 2.267 329 H HA -0.109 4.448 4.556 0.001 0.000 0.297 329 H C 2.028 177.515 175.328 0.265 0.000 1.080 329 H CA 2.031 58.217 56.048 0.229 0.000 1.278 329 H CB -0.067 29.808 29.762 0.189 0.000 1.365 329 H HN -0.016 nan 8.280 nan 0.000 0.489 330 V N 1.105 121.273 119.914 0.425 0.000 2.282 330 V HA -0.275 3.846 4.120 0.002 0.000 0.249 330 V C 2.575 178.873 176.094 0.340 0.000 1.057 330 V CA 2.143 64.709 62.300 0.444 0.000 1.032 330 V CB -1.011 31.051 31.823 0.397 0.000 0.645 330 V HN 0.354 nan 8.190 nan 0.000 0.447 331 F N 1.258 121.301 119.950 0.154 0.000 2.102 331 F HA -0.215 4.312 4.527 0.002 0.000 0.298 331 F C 2.454 178.292 175.800 0.063 0.000 1.105 331 F CA 2.307 60.370 58.000 0.106 0.000 1.239 331 F CB -0.613 38.466 39.000 0.131 0.000 0.991 331 F HN 0.139 nan 8.300 nan 0.000 0.474 332 T N -0.023 114.606 114.554 0.126 0.000 2.788 332 T HA -0.150 4.201 4.350 0.002 0.000 0.268 332 T C 1.546 176.091 174.700 -0.257 0.000 1.044 332 T CA 1.576 63.618 62.100 -0.097 0.000 1.139 332 T CB -0.204 68.669 68.868 0.008 0.000 0.867 332 T HN 0.285 nan 8.240 nan 0.000 0.454 333 E N -0.366 119.663 120.200 -0.285 0.000 2.474 333 E HA 0.109 4.460 4.350 0.002 0.000 0.194 333 E C 0.305 176.530 176.600 -0.624 0.000 1.041 333 E CA 0.525 56.627 56.400 -0.496 0.000 0.874 333 E CB 0.338 29.618 29.700 -0.700 0.000 0.914 333 E HN 0.671 nan 8.360 nan 0.000 0.498 334 Y N -1.132 119.079 120.300 -0.148 0.000 2.710 334 Y HA 0.288 4.839 4.550 0.001 0.000 0.278 334 Y C 1.103 176.857 175.900 -0.243 0.000 1.014 334 Y CA 0.090 58.115 58.100 -0.124 0.000 1.227 334 Y CB 0.785 39.098 38.460 -0.246 0.000 1.408 334 Y HN 0.044 nan 8.280 nan 0.000 0.580 335 G N 1.798 110.424 108.800 -0.291 0.000 2.750 335 G HA2 -0.321 3.640 3.960 0.002 0.000 0.228 335 G HA3 -0.321 3.640 3.960 0.002 0.000 0.228 335 G C -0.530 174.276 174.900 -0.157 0.000 1.367 335 G CA -0.275 44.544 45.100 -0.468 0.000 0.871 335 G HN 0.279 nan 8.290 nan 0.000 0.560 336 N N 0.515 119.231 118.700 0.026 0.000 2.402 336 N HA 0.361 5.102 4.740 0.002 0.000 0.252 336 N C 1.072 176.528 175.510 -0.089 0.000 1.118 336 N CA -0.106 53.028 53.050 0.140 0.000 0.945 336 N CB 0.105 38.806 38.487 0.357 0.000 1.147 336 N HN 0.466 nan 8.380 nan 0.000 0.495 337 M N 2.781 122.316 119.600 -0.109 0.000 2.723 337 M HA 0.049 4.530 4.480 0.002 0.000 0.270 337 M C 0.432 176.614 176.300 -0.196 0.000 1.282 337 M CA -0.310 54.885 55.300 -0.175 0.000 0.995 337 M CB -0.125 32.356 32.600 -0.198 0.000 1.430 337 M HN 0.488 nan 8.290 nan 0.000 0.477 338 Q N -0.229 119.399 119.800 -0.286 0.000 1.922 338 Q HA -0.334 4.007 4.340 0.002 0.000 0.422 338 Q C 1.548 177.419 176.000 -0.215 0.000 0.813 338 Q CA 2.520 58.135 55.803 -0.312 0.000 0.816 338 Q CB -1.542 26.899 28.738 -0.494 0.000 3.720 338 Q HN 0.620 nan 8.270 nan 0.000 0.796 339 S N -0.269 115.294 115.700 -0.228 0.000 2.440 339 S HA -0.092 4.379 4.470 0.002 0.000 0.238 339 S C 1.779 176.392 174.600 0.022 0.000 1.010 339 S CA 1.468 59.567 58.200 -0.168 0.000 0.972 339 S CB -0.487 62.619 63.200 -0.157 0.000 0.774 339 S HN 0.711 nan 8.310 nan 0.000 0.501 340 A N 1.627 124.486 122.820 0.065 0.000 1.968 340 A HA 0.061 4.382 4.320 0.002 0.000 0.217 340 A C 2.370 180.174 177.584 0.367 0.000 1.169 340 A CA 1.615 53.793 52.037 0.236 0.000 0.638 340 A CB -1.505 17.619 19.000 0.206 0.000 0.812 340 A HN 0.617 nan 8.150 nan 0.000 0.446 341 T N -0.400 114.275 114.554 0.202 0.000 2.699 341 T HA -0.192 4.159 4.350 0.002 0.000 0.268 341 T C 1.743 176.607 174.700 0.272 0.000 1.036 341 T CA 1.556 63.774 62.100 0.197 0.000 1.147 341 T CB -0.718 68.263 68.868 0.189 0.000 0.862 341 T HN 0.183 nan 8.240 nan 0.000 0.446 342 V N 0.302 120.316 119.914 0.167 0.000 2.720 342 V HA -0.156 3.964 4.120 0.002 0.000 0.256 342 V C 1.864 177.903 176.094 -0.092 0.000 1.082 342 V CA 1.399 63.697 62.300 -0.004 0.000 1.101 342 V CB -0.702 31.021 31.823 -0.166 0.000 0.693 342 V HN 0.583 nan 8.190 nan 0.000 0.479 343 Y N -1.526 118.840 120.300 0.111 0.000 2.337 343 Y HA -0.051 4.500 4.550 0.002 0.000 0.293 343 Y C 2.060 177.973 175.900 0.021 0.000 1.123 343 Y CA 1.734 59.856 58.100 0.036 0.000 1.201 343 Y CB -0.463 37.979 38.460 -0.031 0.000 1.011 343 Y HN 0.281 nan 8.280 nan 0.000 0.545 344 F N -0.944 119.057 119.950 0.085 0.000 2.146 344 F HA -0.203 4.325 4.527 0.001 0.000 0.298 344 F C 2.272 178.111 175.800 0.065 0.000 1.096 344 F CA 1.197 59.203 58.000 0.011 0.000 1.275 344 F CB -0.938 37.995 39.000 -0.111 0.000 1.008 344 F HN -0.217 nan 8.300 nan 0.000 0.480 345 V N -0.042 120.038 119.914 0.276 0.000 2.295 345 V HA -0.369 3.752 4.120 0.002 0.000 0.246 345 V C 2.425 178.608 176.094 0.148 0.000 1.049 345 V CA 1.972 64.394 62.300 0.203 0.000 1.024 345 V CB -0.670 31.248 31.823 0.158 0.000 0.648 345 V HN 0.373 nan 8.190 nan 0.000 0.447 346 M N 0.261 119.919 119.600 0.097 0.000 2.082 346 M HA -0.260 4.221 4.480 0.002 0.000 0.258 346 M C 2.128 178.512 176.300 0.139 0.000 1.071 346 M CA 2.729 58.084 55.300 0.092 0.000 1.103 346 M CB -0.458 32.159 32.600 0.028 0.000 1.307 346 M HN 0.426 nan 8.290 nan 0.000 0.409 347 D N -0.111 120.349 120.400 0.100 0.000 2.104 347 D HA -0.250 4.391 4.640 0.002 0.000 0.194 347 D C 1.781 178.124 176.300 0.073 0.000 0.994 347 D CA 1.884 55.920 54.000 0.061 0.000 0.830 347 D CB -0.170 40.616 40.800 -0.023 0.000 0.959 347 D HN 0.417 nan 8.370 nan 0.000 0.452 348 E N -0.323 119.943 120.200 0.109 0.000 2.110 348 E HA -0.148 4.203 4.350 0.002 0.000 0.193 348 E C 2.060 178.700 176.600 0.067 0.000 0.988 348 E CA 0.759 57.219 56.400 0.100 0.000 0.804 348 E CB -0.637 29.167 29.700 0.174 0.000 0.745 348 E HN 0.364 nan 8.360 nan 0.000 0.458 349 L N 0.875 122.155 121.223 0.095 0.000 2.046 349 L HA -0.139 4.202 4.340 0.002 0.000 0.208 349 L C 2.236 179.130 176.870 0.040 0.000 1.077 349 L CA 2.344 57.231 54.840 0.079 0.000 0.747 349 L CB -0.565 41.565 42.059 0.117 0.000 0.896 349 L HN 0.165 nan 8.230 nan 0.000 0.432 350 R N -0.489 120.044 120.500 0.056 0.000 2.115 350 R HA -0.066 4.275 4.340 0.002 0.000 0.226 350 R C 1.987 178.260 176.300 -0.045 0.000 1.100 350 R CA 1.443 57.523 56.100 -0.032 0.000 0.980 350 R CB -0.942 29.302 30.300 -0.093 0.000 0.875 350 R HN 0.272 nan 8.270 nan 0.000 0.445 351 K N 0.466 120.858 120.400 -0.014 0.000 2.057 351 K HA 0.036 4.357 4.320 0.002 0.000 0.206 351 K C 2.296 178.890 176.600 -0.009 0.000 1.050 351 K CA 1.491 57.770 56.287 -0.013 0.000 0.935 351 K CB -0.089 32.413 32.500 0.002 0.000 0.715 351 K HN 0.146 nan 8.250 nan 0.000 0.439 352 R N 0.331 120.826 120.500 -0.009 0.000 2.075 352 R HA -0.034 4.307 4.340 0.002 0.000 0.232 352 R C 2.420 178.719 176.300 -0.003 0.000 1.126 352 R CA 1.354 57.448 56.100 -0.010 0.000 0.963 352 R CB -0.174 30.117 30.300 -0.015 0.000 0.858 352 R HN 0.082 nan 8.270 nan 0.000 0.435 353 S N 0.886 116.578 115.700 -0.015 0.000 2.374 353 S HA -0.217 4.253 4.470 0.002 0.000 0.227 353 S C 2.040 176.663 174.600 0.038 0.000 1.037 353 S CA 1.515 59.705 58.200 -0.017 0.000 1.024 353 S CB -0.199 62.957 63.200 -0.073 0.000 0.861 353 S HN 0.493 nan 8.310 nan 0.000 0.456 354 A N 0.832 123.668 122.820 0.027 0.000 1.897 354 A HA 0.050 4.371 4.320 0.002 0.000 0.215 354 A C 2.350 180.024 177.584 0.149 0.000 1.181 354 A CA 1.172 53.259 52.037 0.084 0.000 0.620 354 A CB -0.739 18.243 19.000 -0.031 0.000 0.821 354 A HN 0.338 nan 8.150 nan 0.000 0.443 355 V N 0.157 120.109 119.914 0.063 0.000 2.358 355 V HA -0.203 3.918 4.120 0.002 0.000 0.246 355 V C 2.062 178.173 176.094 0.028 0.000 1.047 355 V CA 2.120 64.447 62.300 0.045 0.000 1.035 355 V CB -0.702 31.134 31.823 0.020 0.000 0.658 355 V HN 0.624 nan 8.190 nan 0.000 0.452 356 E N -0.161 120.048 120.200 0.016 0.000 2.494 356 E HA 0.208 4.558 4.350 0.002 0.000 0.193 356 E C 1.370 177.934 176.600 -0.060 0.000 1.074 356 E CA 0.450 56.842 56.400 -0.014 0.000 0.867 356 E CB -0.038 29.657 29.700 -0.008 0.000 0.924 356 E HN 0.637 nan 8.360 nan 0.000 0.502 357 G N 2.394 111.142 108.800 -0.087 0.000 2.246 357 G HA2 -0.304 3.657 3.960 0.002 0.000 0.273 357 G HA3 -0.304 3.657 3.960 0.002 0.000 0.273 357 G C -0.035 174.702 174.900 -0.273 0.000 1.055 357 G CA -0.043 44.825 45.100 -0.388 0.000 0.851 357 G HN 0.066 nan 8.290 nan 0.000 0.500 358 R N -0.052 120.417 120.500 -0.052 0.000 2.560 358 R HA 0.462 4.803 4.340 0.002 0.000 0.270 358 R C 1.818 178.143 176.300 0.043 0.000 1.074 358 R CA 0.197 56.287 56.100 -0.016 0.000 1.140 358 R CB 0.772 31.064 30.300 -0.013 0.000 1.073 358 R HN 0.506 nan 8.270 nan 0.000 0.527 359 S N -0.680 115.016 115.700 -0.007 0.000 2.461 359 S HA -0.084 4.387 4.470 0.002 0.000 0.228 359 S C 1.137 175.697 174.600 -0.067 0.000 1.005 359 S CA 0.763 58.954 58.200 -0.015 0.000 0.942 359 S CB -0.177 63.005 63.200 -0.031 0.000 0.776 359 S HN 0.795 nan 8.310 nan 0.000 0.514 360 T N -1.354 113.148 114.554 -0.087 0.000 2.864 360 T HA 0.511 4.862 4.350 0.002 0.000 0.289 360 T C 0.781 175.368 174.700 -0.188 0.000 1.082 360 T CA -0.029 61.980 62.100 -0.152 0.000 1.009 360 T CB 1.298 70.076 68.868 -0.151 0.000 1.234 360 T HN 0.134 nan 8.240 nan 0.000 0.526 361 T N -2.468 111.928 114.554 -0.264 0.000 3.160 361 T HA 0.245 4.595 4.350 0.002 0.000 0.257 361 T C 1.375 175.871 174.700 -0.341 0.000 1.147 361 T CA 0.426 62.336 62.100 -0.316 0.000 1.064 361 T CB -0.551 67.998 68.868 -0.532 0.000 0.949 361 T HN 0.973 nan 8.240 nan 0.000 0.526 362 G N 0.829 109.310 108.800 -0.531 0.000 4.098 362 G HA2 0.391 4.352 3.960 0.002 0.000 0.300 362 G HA3 0.391 4.352 3.960 0.002 0.000 0.300 362 G C -0.081 174.482 174.900 -0.562 0.000 1.187 362 G CA -0.319 44.036 45.100 -1.243 0.000 0.964 362 G HN 0.313 nan 8.290 nan 0.000 0.559 363 D N -0.687 119.562 120.400 -0.251 0.000 2.907 363 D HA -0.153 4.488 4.640 0.002 0.000 0.226 363 D C 1.618 177.898 176.300 -0.034 0.000 1.141 363 D CA 1.983 55.933 54.000 -0.083 0.000 0.779 363 D CB -1.246 39.551 40.800 -0.004 0.000 1.095 363 D HN 1.266 nan 8.370 nan 0.000 0.430 364 G N -1.868 106.893 108.800 -0.064 0.000 2.175 364 G HA2 -0.266 3.694 3.960 0.002 0.000 0.244 364 G HA3 -0.266 3.694 3.960 0.002 0.000 0.244 364 G C 0.330 175.237 174.900 0.011 0.000 0.982 364 G CA 0.335 45.420 45.100 -0.025 0.000 0.641 364 G HN 0.549 nan 8.290 nan 0.000 0.527 365 L N -0.057 121.201 121.223 0.059 0.000 2.352 365 L HA 0.523 4.864 4.340 0.002 0.000 0.269 365 L C 1.618 178.572 176.870 0.140 0.000 1.034 365 L CA -0.642 54.288 54.840 0.150 0.000 0.806 365 L CB 1.435 43.672 42.059 0.297 0.000 1.244 365 L HN 0.159 nan 8.230 nan 0.000 0.447 366 Q N 1.145 120.970 119.800 0.040 0.000 2.062 366 Q HA -0.022 4.319 4.340 0.002 0.000 0.196 366 Q C -0.507 175.393 176.000 -0.167 0.000 0.967 366 Q CA 1.319 56.990 55.803 -0.220 0.000 0.832 366 Q CB 0.252 28.668 28.738 -0.537 0.000 0.899 366 Q HN 0.574 nan 8.270 nan 0.000 0.442 367 W N -0.684 120.703 121.300 0.145 0.000 2.606 367 W HA 0.623 5.284 4.660 0.001 0.000 0.332 367 W C -0.025 176.145 176.519 -0.582 0.000 1.052 367 W CA -0.833 56.462 57.345 -0.083 0.000 1.223 367 W CB 1.639 31.027 29.460 -0.120 0.000 1.383 367 W HN 0.070 nan 8.180 nan 0.000 0.524 368 G N 0.453 108.730 108.800 -0.871 0.000 2.619 368 G HA2 0.650 4.611 3.960 0.002 0.000 0.296 368 G HA3 0.650 4.611 3.960 0.002 0.000 0.296 368 G C -1.586 172.741 174.900 -0.955 0.000 1.334 368 G CA -0.985 43.012 45.100 -1.839 0.000 0.934 368 G HN 0.654 nan 8.290 nan 0.000 0.476 369 V N -0.741 118.604 119.914 -0.949 0.000 2.448 369 V HA 0.763 4.884 4.120 0.002 0.000 0.295 369 V C -0.257 175.599 176.094 -0.398 0.000 1.025 369 V CA -1.091 60.838 62.300 -0.620 0.000 0.859 369 V CB 1.265 32.697 31.823 -0.650 0.000 0.988 369 V HN 0.762 nan 8.190 nan 0.000 0.431 370 L N 5.536 126.601 121.223 -0.265 0.000 2.264 370 L HA 0.705 5.046 4.340 0.002 0.000 0.289 370 L C -0.774 176.038 176.870 -0.096 0.000 1.044 370 L CA -0.604 54.142 54.840 -0.157 0.000 0.807 370 L CB 1.287 43.233 42.059 -0.190 0.000 1.192 370 L HN 0.828 nan 8.230 nan 0.000 0.425 371 L N 5.461 126.674 121.223 -0.016 0.000 2.349 371 L HA 0.809 5.150 4.340 0.002 0.000 0.278 371 L C -0.194 176.670 176.870 -0.010 0.000 0.996 371 L CA 0.060 54.931 54.840 0.051 0.000 0.825 371 L CB 1.616 43.797 42.059 0.204 0.000 1.243 371 L HN 0.578 nan 8.230 nan 0.000 0.412 372 G N 3.860 112.631 108.800 -0.049 0.000 2.420 372 G HA2 0.686 4.647 3.960 0.002 0.000 0.331 372 G HA3 0.686 4.647 3.960 0.002 0.000 0.331 372 G C -1.487 173.369 174.900 -0.074 0.000 1.168 372 G CA -0.501 44.471 45.100 -0.212 0.000 0.936 372 G HN 0.582 nan 8.290 nan 0.000 0.479 373 F N -0.414 119.566 119.950 0.049 0.000 2.613 373 F HA 0.916 5.444 4.527 0.002 0.000 0.310 373 F C 0.230 176.053 175.800 0.039 0.000 1.085 373 F CA -0.964 57.047 58.000 0.018 0.000 0.945 373 F CB 1.849 40.861 39.000 0.020 0.000 1.298 373 F HN 0.924 nan 8.300 nan 0.000 0.455 374 G N 0.117 109.017 108.800 0.167 0.000 2.489 374 G HA2 0.583 4.543 3.960 0.002 0.000 0.305 374 G HA3 0.583 4.543 3.960 0.002 0.000 0.305 374 G C -3.534 171.383 174.900 0.029 0.000 1.311 374 G CA -1.614 43.590 45.100 0.175 0.000 0.813 374 G HN 0.411 nan 8.290 nan 0.000 0.480 375 P HA 0.317 nan 4.420 nan 0.000 0.262 375 P C 0.702 178.005 177.300 0.006 0.000 1.182 375 P CA 1.683 64.811 63.100 0.047 0.000 0.761 375 P CB 1.156 32.904 31.700 0.081 0.000 0.795 376 G N 2.465 111.279 108.800 0.022 0.000 4.432 376 G HA2 -0.068 3.893 3.960 0.002 0.000 0.158 376 G HA3 -0.068 3.893 3.960 0.002 0.000 0.158 376 G C -0.581 174.338 174.900 0.031 0.000 1.637 376 G CA -0.344 44.760 45.100 0.007 0.000 0.900 376 G HN 0.534 nan 8.290 nan 0.000 0.292 377 L N 3.103 124.337 121.223 0.019 0.000 2.453 377 L HA 0.654 4.995 4.340 0.002 0.000 0.272 377 L C -0.052 176.779 176.870 -0.065 0.000 1.182 377 L CA 0.322 55.156 54.840 -0.010 0.000 0.858 377 L CB 1.283 43.341 42.059 -0.001 0.000 1.120 377 L HN 0.187 nan 8.230 nan 0.000 0.474 378 S N 5.900 121.508 115.700 -0.153 0.000 2.437 378 S HA 0.619 5.090 4.470 0.002 0.000 0.305 378 S C -0.381 174.113 174.600 -0.177 0.000 1.109 378 S CA -0.425 57.609 58.200 -0.276 0.000 1.099 378 S CB 0.691 63.453 63.200 -0.729 0.000 1.004 378 S HN 0.455 nan 8.310 nan 0.000 0.475 379 I N 2.937 123.460 120.570 -0.079 0.000 2.378 379 I HA 0.371 4.542 4.170 0.002 0.000 0.291 379 I C -0.134 175.986 176.117 0.006 0.000 0.992 379 I CA -0.515 60.793 61.300 0.012 0.000 1.154 379 I CB 1.395 39.408 38.000 0.022 0.000 1.315 379 I HN 0.383 nan 8.210 nan 0.000 0.448 380 E N 5.326 125.548 120.200 0.037 0.000 2.114 380 E HA 0.348 4.699 4.350 0.002 0.000 0.266 380 E C -0.955 175.647 176.600 0.003 0.000 0.896 380 E CA -0.422 55.991 56.400 0.021 0.000 0.750 380 E CB 2.109 31.833 29.700 0.040 0.000 1.121 380 E HN 0.459 nan 8.360 nan 0.000 0.413 381 T N 1.707 116.251 114.554 -0.017 0.000 2.771 381 T HA 0.400 4.750 4.350 0.002 0.000 0.281 381 T C -0.066 174.593 174.700 -0.069 0.000 0.982 381 T CA -0.515 61.556 62.100 -0.047 0.000 0.978 381 T CB 1.391 70.226 68.868 -0.055 0.000 0.930 381 T HN 0.065 nan 8.240 nan 0.000 0.447 382 V N 4.152 124.007 119.914 -0.098 0.000 2.443 382 V HA 0.317 4.438 4.120 0.002 0.000 0.293 382 V C -0.112 175.895 176.094 -0.145 0.000 1.021 382 V CA -0.822 61.416 62.300 -0.104 0.000 0.848 382 V CB 1.827 33.588 31.823 -0.103 0.000 0.998 382 V HN 0.741 nan 8.190 nan 0.000 0.424 383 V N 7.059 126.897 119.914 -0.127 0.000 2.432 383 V HA 0.395 4.516 4.120 0.002 0.000 0.271 383 V C 0.047 176.107 176.094 -0.056 0.000 1.046 383 V CA -0.177 62.037 62.300 -0.142 0.000 0.945 383 V CB 1.160 32.892 31.823 -0.151 0.000 0.992 383 V HN 0.601 nan 8.190 nan 0.000 0.471 384 L N 5.376 126.549 121.223 -0.083 0.000 2.325 384 L HA 0.644 4.985 4.340 0.002 0.000 0.278 384 L C 0.157 177.186 176.870 0.266 0.000 1.023 384 L CA -0.655 54.219 54.840 0.056 0.000 0.811 384 L CB 1.674 43.698 42.059 -0.059 0.000 1.249 384 L HN 0.518 nan 8.230 nan 0.000 0.431 385 R N 1.158 121.836 120.500 0.297 0.000 2.312 385 R HA 0.375 4.716 4.340 0.002 0.000 0.311 385 R C 0.086 176.543 176.300 0.261 0.000 1.004 385 R CA -0.311 55.861 56.100 0.119 0.000 0.902 385 R CB 1.497 31.702 30.300 -0.158 0.000 1.073 385 R HN 0.858 nan 8.270 nan 0.000 0.457 386 S N 3.961 119.816 115.700 0.258 0.000 2.617 386 S HA 0.362 4.833 4.470 0.002 0.000 0.259 386 S C 0.121 174.694 174.600 -0.046 0.000 1.301 386 S CA -0.593 57.711 58.200 0.173 0.000 0.984 386 S CB 0.938 64.145 63.200 0.012 0.000 0.954 386 S HN 0.435 nan 8.310 nan 0.000 0.572 387 M N 1.171 120.678 119.600 -0.155 0.000 2.535 387 M HA 0.494 4.975 4.480 0.002 0.000 0.314 387 M C -2.847 173.324 176.300 -0.215 0.000 1.153 387 M CA -2.527 52.670 55.300 -0.172 0.000 0.924 387 M CB 1.051 33.541 32.600 -0.183 0.000 1.710 387 M HN 0.430 nan 8.290 nan 0.000 0.451 388 P HA 0.191 nan 4.420 nan 0.000 0.265 388 P C -0.840 176.191 177.300 -0.448 0.000 1.193 388 P CA 0.032 62.935 63.100 -0.328 0.000 0.765 388 P CB 0.261 31.735 31.700 -0.376 0.000 0.823 389 L N 4.644 125.637 121.223 -0.383 0.000 2.264 389 L HA 0.280 4.621 4.340 0.002 0.000 0.289 389 L C 0.623 177.247 176.870 -0.409 0.000 1.044 389 L CA -0.490 54.114 54.840 -0.394 0.000 0.807 389 L CB 0.466 42.358 42.059 -0.277 0.000 1.192 389 L HN 0.404 nan 8.230 nan 0.000 0.425 390 H N 3.112 122.071 119.070 -0.184 0.000 2.724 390 H HA 0.297 4.854 4.556 0.001 0.000 0.278 390 H C -0.369 174.868 175.328 -0.151 0.000 1.159 390 H CA -0.496 55.493 56.048 -0.098 0.000 1.254 390 H CB 0.300 30.017 29.762 -0.074 0.000 1.412 390 H HN 0.560 nan 8.280 nan 0.000 0.488 391 H N 0.000 119.105 119.070 0.058 0.000 2.539 391 H HA 0.000 4.557 4.556 0.002 0.000 0.296 391 H CA 0.000 56.063 56.048 0.025 0.000 1.023 391 H CB 0.000 29.762 29.762 0.001 0.000 1.292 391 H HN 0.000 nan 8.280 nan 0.000 0.496