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 1s8e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFAHLADIH LGYEQFHKPQ REEEFAEAFK NALEIAVQEN VDFILIAGDL DATA SEQUENCE FHSSRPSPGT LKKAIALLQI PKEHSIPVFA IEGNLVRTQR GPSVLNLLED DATA SEQUENCE FGLVYVIGMR KEKVENEYLT SERLGNGEYL VKGVYKDLEI HGMKYMSSAW DATA SEQUENCE FEANKEILKR LFRPTDNAIL MLHQGVREVS EARGEDYFEI GLGDLPEGYL DATA SEQUENCE YYALGHIHKR YETSYSGSPV VYPGSLERWD FGDYEVRYEW DGIKFKERYG DATA SEQUENCE VNKGFYIVED FKPRFVEIKV RPFIDVKIKG SEEEIRKAIK RLIPLIPKNA DATA SEQUENCE YVRLNIGWRK PFDLTEIKEL LNVEYLKIDT WRI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.207 176.300 -0.155 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 K N 2.259 122.546 120.400 -0.189 0.000 2.397 2 K HA 0.793 5.105 4.320 -0.013 0.000 0.253 2 K C -1.719 174.647 176.600 -0.391 0.000 0.932 2 K CA -0.463 55.643 56.287 -0.302 0.000 0.795 2 K CB 1.681 34.051 32.500 -0.216 0.000 1.159 2 K HN 0.361 nan 8.250 nan 0.000 0.424 3 F N 0.453 120.049 119.950 -0.591 0.000 2.645 3 F HA 0.734 5.254 4.527 -0.013 0.000 0.310 3 F C -1.466 174.130 175.800 -0.339 0.000 1.102 3 F CA -1.180 56.364 58.000 -0.760 0.000 0.952 3 F CB 1.065 39.134 39.000 -1.552 0.000 1.326 3 F HN 0.429 nan 8.300 nan 0.000 0.456 4 A N 1.412 124.262 122.820 0.049 0.000 2.306 4 A HA 0.527 4.840 4.320 -0.013 0.000 0.314 4 A C -1.525 176.346 177.584 0.478 0.000 1.164 4 A CA -0.525 51.654 52.037 0.236 0.000 0.822 4 A CB 0.311 19.464 19.000 0.255 0.000 1.130 4 A HN 1.078 nan 8.150 nan 0.000 0.496 5 H N 2.702 122.022 119.070 0.417 0.000 2.708 5 H HA 0.645 5.194 4.556 -0.012 0.000 0.320 5 H C -1.447 174.156 175.328 0.459 0.000 0.991 5 H CA -0.604 55.726 56.048 0.471 0.000 1.243 5 H CB 0.519 30.595 29.762 0.523 0.000 1.446 5 H HN 0.581 nan 8.280 nan 0.000 0.502 6 L N 3.777 125.293 121.223 0.489 0.000 2.279 6 L HA 0.876 5.209 4.340 -0.013 0.000 0.262 6 L C -0.586 176.440 176.870 0.261 0.000 1.019 6 L CA -0.819 54.188 54.840 0.278 0.000 0.823 6 L CB 2.089 44.244 42.059 0.160 0.000 1.358 6 L HN 0.747 nan 8.230 nan 0.000 0.432 7 A N -0.609 122.309 122.820 0.162 0.000 2.544 7 A HA 0.439 4.752 4.320 -0.013 0.000 0.291 7 A C -1.538 176.105 177.584 0.097 0.000 1.055 7 A CA -0.584 51.553 52.037 0.167 0.000 0.651 7 A CB 0.989 20.145 19.000 0.260 0.000 1.296 7 A HN 0.796 nan 8.150 nan 0.000 0.431 8 D N 0.465 120.929 120.400 0.107 0.000 2.740 8 D HA -0.161 4.472 4.640 -0.013 0.000 0.231 8 D C 0.953 177.316 176.300 0.104 0.000 1.194 8 D CA 0.892 54.953 54.000 0.102 0.000 0.673 8 D CB -0.685 40.217 40.800 0.170 0.000 0.995 8 D HN 0.465 nan 8.370 nan 0.000 0.411 9 I N -0.224 120.267 120.570 -0.131 0.000 2.353 9 I HA -0.155 4.007 4.170 -0.013 0.000 0.248 9 I C 1.444 177.618 176.117 0.094 0.000 1.119 9 I CA 1.109 62.303 61.300 -0.178 0.000 1.417 9 I CB -0.708 36.870 38.000 -0.703 0.000 1.078 9 I HN 0.415 nan 8.210 nan 0.000 0.421 10 H N 0.932 119.979 119.070 -0.038 0.000 2.713 10 H HA -0.120 4.428 4.556 -0.012 0.000 0.311 10 H C 0.459 175.800 175.328 0.022 0.000 1.175 10 H CA 0.091 56.175 56.048 0.059 0.000 1.143 10 H CB -1.846 28.018 29.762 0.170 0.000 1.434 10 H HN 0.275 nan 8.280 nan 0.000 0.418 11 L N 0.147 121.333 121.223 -0.062 0.000 2.559 11 L HA 0.036 4.368 4.340 -0.013 0.000 0.282 11 L C 1.676 178.617 176.870 0.118 0.000 1.232 11 L CA 1.442 56.270 54.840 -0.020 0.000 0.885 11 L CB 0.379 42.292 42.059 -0.244 0.000 1.131 11 L HN 0.653 nan 8.230 nan 0.000 0.498 12 G N 2.057 110.926 108.800 0.114 0.000 2.194 12 G HA2 -0.339 3.614 3.960 -0.013 0.000 0.236 12 G HA3 -0.339 3.614 3.960 -0.013 0.000 0.236 12 G C 0.123 175.059 174.900 0.061 0.000 0.987 12 G CA -0.178 45.001 45.100 0.131 0.000 0.635 12 G HN 0.656 nan 8.290 nan 0.000 0.520 13 Y N 2.161 122.271 120.300 -0.316 0.000 2.587 13 Y HA 0.392 4.934 4.550 -0.013 0.000 0.344 13 Y C 0.743 176.281 175.900 -0.605 0.000 1.061 13 Y CA -0.228 57.435 58.100 -0.728 0.000 1.370 13 Y CB 0.384 38.093 38.460 -1.251 0.000 1.163 13 Y HN 0.216 nan 8.280 nan 0.000 0.527 14 E N 6.973 126.921 120.200 -0.419 0.000 2.110 14 E HA -0.054 4.288 4.350 -0.013 0.000 0.300 14 E C -0.259 175.813 176.600 -0.881 0.000 1.278 14 E CA -0.257 55.863 56.400 -0.466 0.000 1.365 14 E CB 0.209 29.784 29.700 -0.208 0.000 1.283 14 E HN 0.696 nan 8.360 nan 0.000 0.490 15 Q N 1.227 120.109 119.800 -1.530 0.000 2.269 15 Q HA -0.143 4.190 4.340 -0.013 0.000 0.300 15 Q C -0.337 175.150 176.000 -0.856 0.000 1.070 15 Q CA 0.545 55.292 55.803 -1.760 0.000 0.957 15 Q CB 0.039 27.786 28.738 -1.652 0.000 1.131 15 Q HN 0.586 nan 8.270 nan 0.000 0.377 16 F N 2.980 122.584 119.950 -0.577 0.000 3.084 16 F HA -0.346 4.173 4.527 -0.013 0.000 0.286 16 F C 0.323 176.012 175.800 -0.185 0.000 0.855 16 F CA 0.416 58.194 58.000 -0.369 0.000 1.091 16 F CB -1.898 36.727 39.000 -0.626 0.000 1.177 16 F HN 0.899 nan 8.300 nan 0.000 0.542 17 H N -2.110 116.924 119.070 -0.061 0.000 2.822 17 H HA -0.172 4.376 4.556 -0.013 0.000 0.295 17 H C 0.340 175.653 175.328 -0.025 0.000 1.151 17 H CA 1.400 57.428 56.048 -0.032 0.000 1.151 17 H CB -1.139 28.638 29.762 0.026 0.000 1.343 17 H HN 0.513 nan 8.280 nan 0.000 0.382 18 K N 1.468 121.871 120.400 0.005 0.000 2.334 18 K HA 0.151 4.463 4.320 -0.013 0.000 0.265 18 K C -1.663 174.936 176.600 -0.002 0.000 1.039 18 K CA -1.662 54.646 56.287 0.036 0.000 0.920 18 K CB 1.800 34.350 32.500 0.083 0.000 1.160 18 K HN -0.026 nan 8.250 nan 0.000 0.451 19 P HA -0.229 nan 4.420 nan 0.000 0.219 19 P C 0.607 177.921 177.300 0.023 0.000 1.144 19 P CA 1.371 64.476 63.100 0.010 0.000 0.806 19 P CB 0.460 32.177 31.700 0.028 0.000 0.771 20 Q N -0.340 119.488 119.800 0.046 0.000 2.020 20 Q HA -0.132 4.201 4.340 -0.013 0.000 0.202 20 Q C 2.472 178.507 176.000 0.059 0.000 0.982 20 Q CA 1.435 57.276 55.803 0.063 0.000 0.838 20 Q CB -0.609 28.187 28.738 0.098 0.000 0.899 20 Q HN 0.141 nan 8.270 nan 0.000 0.423 21 R N 0.705 121.235 120.500 0.051 0.000 2.091 21 R HA -0.180 4.153 4.340 -0.013 0.000 0.238 21 R C 2.144 178.524 176.300 0.133 0.000 1.136 21 R CA 1.642 57.780 56.100 0.064 0.000 0.959 21 R CB -0.619 29.665 30.300 -0.026 0.000 0.856 21 R HN 0.558 nan 8.270 nan 0.000 0.437 22 E N 1.212 121.408 120.200 -0.007 0.000 2.070 22 E HA -0.226 4.116 4.350 -0.013 0.000 0.197 22 E C 1.572 178.238 176.600 0.111 0.000 1.004 22 E CA 1.593 57.992 56.400 -0.001 0.000 0.805 22 E CB 0.042 29.720 29.700 -0.037 0.000 0.744 22 E HN 0.447 nan 8.360 nan 0.000 0.451 23 E N 0.134 120.385 120.200 0.084 0.000 2.110 23 E HA -0.208 4.134 4.350 -0.013 0.000 0.193 23 E C 2.120 178.776 176.600 0.094 0.000 0.988 23 E CA 1.315 57.765 56.400 0.083 0.000 0.804 23 E CB -0.034 29.701 29.700 0.058 0.000 0.745 23 E HN 0.383 nan 8.360 nan 0.000 0.458 24 E N -0.080 120.177 120.200 0.095 0.000 2.106 24 E HA -0.145 4.198 4.350 -0.013 0.000 0.192 24 E C 1.707 178.320 176.600 0.022 0.000 0.984 24 E CA 0.717 57.137 56.400 0.034 0.000 0.806 24 E CB -0.066 29.619 29.700 -0.025 0.000 0.750 24 E HN 0.169 nan 8.360 nan 0.000 0.458 25 F N 0.784 120.720 119.950 -0.023 0.000 2.134 25 F HA -0.195 4.324 4.527 -0.013 0.000 0.299 25 F C 2.312 178.138 175.800 0.043 0.000 1.097 25 F CA 1.232 59.235 58.000 0.005 0.000 1.264 25 F CB -0.504 38.511 39.000 0.024 0.000 1.001 25 F HN 0.030 nan 8.300 nan 0.000 0.479 26 A N -0.475 122.484 122.820 0.232 0.000 1.873 26 A HA -0.208 4.104 4.320 -0.013 0.000 0.215 26 A C 2.063 179.736 177.584 0.148 0.000 1.186 26 A CA 1.773 53.926 52.037 0.193 0.000 0.616 26 A CB -0.779 18.309 19.000 0.147 0.000 0.823 26 A HN 0.314 nan 8.150 nan 0.000 0.442 27 E N 0.369 120.620 120.200 0.085 0.000 2.110 27 E HA -0.081 4.262 4.350 -0.013 0.000 0.193 27 E C 1.953 178.566 176.600 0.021 0.000 0.988 27 E CA 1.534 57.956 56.400 0.035 0.000 0.804 27 E CB -0.441 29.269 29.700 0.016 0.000 0.745 27 E HN 0.474 nan 8.360 nan 0.000 0.458 28 A N -0.013 122.817 122.820 0.017 0.000 1.902 28 A HA -0.145 4.168 4.320 -0.013 0.000 0.217 28 A C 2.292 179.917 177.584 0.069 0.000 1.181 28 A CA 1.357 53.389 52.037 -0.007 0.000 0.623 28 A CB -1.013 17.931 19.000 -0.092 0.000 0.818 28 A HN 0.519 nan 8.150 nan 0.000 0.443 29 F N 0.380 120.281 119.950 -0.081 0.000 2.146 29 F HA -0.176 4.344 4.527 -0.013 0.000 0.298 29 F C 2.344 178.078 175.800 -0.111 0.000 1.096 29 F CA 1.774 59.712 58.000 -0.102 0.000 1.275 29 F CB 0.009 38.964 39.000 -0.076 0.000 1.008 29 F HN 0.242 nan 8.300 nan 0.000 0.480 30 K N 0.546 120.883 120.400 -0.105 0.000 2.026 30 K HA -0.224 4.088 4.320 -0.013 0.000 0.208 30 K C 1.759 178.255 176.600 -0.173 0.000 1.048 30 K CA 1.852 58.013 56.287 -0.210 0.000 0.929 30 K CB -0.234 32.205 32.500 -0.101 0.000 0.713 30 K HN 0.224 nan 8.250 nan 0.000 0.439 31 N N 0.785 119.427 118.700 -0.096 0.000 2.120 31 N HA -0.165 4.567 4.740 -0.013 0.000 0.188 31 N C 1.746 177.197 175.510 -0.098 0.000 1.024 31 N CA 1.473 54.480 53.050 -0.073 0.000 0.852 31 N CB -0.446 38.020 38.487 -0.035 0.000 1.003 31 N HN 0.343 nan 8.380 nan 0.000 0.424 32 A N 1.575 124.302 122.820 -0.156 0.000 1.858 32 A HA -0.069 4.243 4.320 -0.013 0.000 0.216 32 A C 2.442 179.766 177.584 -0.434 0.000 1.190 32 A CA 0.987 52.794 52.037 -0.383 0.000 0.617 32 A CB -0.856 17.826 19.000 -0.530 0.000 0.827 32 A HN 0.212 nan 8.150 nan 0.000 0.443 33 L N -0.579 120.411 121.223 -0.388 0.000 2.042 33 L HA -0.233 4.100 4.340 -0.013 0.000 0.210 33 L C 2.596 179.347 176.870 -0.198 0.000 1.076 33 L CA 1.747 56.383 54.840 -0.340 0.000 0.749 33 L CB -0.677 41.095 42.059 -0.478 0.000 0.893 33 L HN 0.502 nan 8.230 nan 0.000 0.432 34 E N 0.086 120.189 120.200 -0.161 0.000 2.150 34 E HA -0.188 4.155 4.350 -0.013 0.000 0.193 34 E C 2.262 178.826 176.600 -0.061 0.000 0.985 34 E CA 1.027 57.370 56.400 -0.094 0.000 0.814 34 E CB -0.028 29.626 29.700 -0.076 0.000 0.752 34 E HN 0.544 nan 8.360 nan 0.000 0.466 35 I N 1.006 121.558 120.570 -0.029 0.000 2.286 35 I HA -0.187 3.976 4.170 -0.013 0.000 0.245 35 I C 2.559 178.708 176.117 0.055 0.000 1.104 35 I CA 0.625 61.950 61.300 0.042 0.000 1.397 35 I CB -0.239 37.862 38.000 0.169 0.000 1.072 35 I HN 0.051 nan 8.210 nan 0.000 0.417 36 A N 0.555 123.403 122.820 0.046 0.000 1.908 36 A HA -0.166 4.147 4.320 -0.013 0.000 0.218 36 A C 2.425 179.989 177.584 -0.032 0.000 1.181 36 A CA 1.787 53.846 52.037 0.036 0.000 0.627 36 A CB -0.947 18.038 19.000 -0.025 0.000 0.818 36 A HN 0.238 nan 8.150 nan 0.000 0.445 37 V N -0.033 119.841 119.914 -0.067 0.000 2.295 37 V HA -0.313 3.799 4.120 -0.013 0.000 0.246 37 V C 2.611 178.623 176.094 -0.137 0.000 1.049 37 V CA 2.266 64.495 62.300 -0.118 0.000 1.024 37 V CB -0.919 30.822 31.823 -0.136 0.000 0.648 37 V HN 0.667 nan 8.190 nan 0.000 0.447 38 Q N -0.496 119.244 119.800 -0.099 0.000 2.226 38 Q HA -0.163 4.169 4.340 -0.013 0.000 0.204 38 Q C 1.887 177.841 176.000 -0.076 0.000 0.975 38 Q CA 1.041 56.791 55.803 -0.089 0.000 0.866 38 Q CB -0.102 28.598 28.738 -0.063 0.000 0.915 38 Q HN 0.605 nan 8.270 nan 0.000 0.440 39 E N 0.659 120.821 120.200 -0.063 0.000 2.489 39 E HA -0.048 4.295 4.350 -0.013 0.000 0.193 39 E C -0.109 176.448 176.600 -0.072 0.000 1.057 39 E CA -0.047 56.314 56.400 -0.066 0.000 0.866 39 E CB -0.083 29.581 29.700 -0.060 0.000 0.916 39 E HN 0.264 nan 8.360 nan 0.000 0.500 40 N N 0.681 119.335 118.700 -0.077 0.000 2.740 40 N HA -0.176 4.556 4.740 -0.013 0.000 0.248 40 N C -0.294 175.179 175.510 -0.062 0.000 1.062 40 N CA 0.704 53.713 53.050 -0.069 0.000 0.704 40 N CB -1.723 36.731 38.487 -0.053 0.000 0.968 40 N HN 0.094 nan 8.380 nan 0.000 0.547 41 V N -2.690 117.181 119.914 -0.072 0.000 2.963 41 V HA 0.247 4.360 4.120 -0.013 0.000 0.306 41 V C 1.463 177.509 176.094 -0.081 0.000 1.077 41 V CA 0.253 62.491 62.300 -0.104 0.000 1.124 41 V CB 1.133 32.889 31.823 -0.112 0.000 0.987 41 V HN 0.154 nan 8.190 nan 0.000 0.487 42 D N 2.314 122.621 120.400 -0.155 0.000 2.123 42 D HA 0.126 4.758 4.640 -0.013 0.000 0.200 42 D C 0.367 176.639 176.300 -0.047 0.000 0.976 42 D CA 2.162 56.091 54.000 -0.119 0.000 0.831 42 D CB 0.095 40.699 40.800 -0.326 0.000 0.974 42 D HN 0.766 nan 8.370 nan 0.000 0.469 43 F N -1.373 118.480 119.950 -0.161 0.000 2.745 43 F HA 0.585 5.105 4.527 -0.013 0.000 0.316 43 F C -1.437 174.419 175.800 0.093 0.000 1.155 43 F CA -1.410 56.565 58.000 -0.042 0.000 0.937 43 F CB 1.089 40.102 39.000 0.021 0.000 1.361 43 F HN -0.383 nan 8.300 nan 0.000 0.472 44 I N 2.284 123.058 120.570 0.341 0.000 2.545 44 I HA 0.492 4.655 4.170 -0.013 0.000 0.292 44 I C -1.236 175.134 176.117 0.421 0.000 1.040 44 I CA -0.813 60.652 61.300 0.275 0.000 1.068 44 I CB 2.222 40.314 38.000 0.154 0.000 1.251 44 I HN 0.472 nan 8.210 nan 0.000 0.424 45 L N 6.506 127.969 121.223 0.401 0.000 2.346 45 L HA 0.603 4.935 4.340 -0.013 0.000 0.276 45 L C -0.710 176.366 176.870 0.343 0.000 1.006 45 L CA -0.640 54.427 54.840 0.378 0.000 0.817 45 L CB 2.129 44.370 42.059 0.304 0.000 1.272 45 L HN 0.455 nan 8.230 nan 0.000 0.421 46 I N 2.918 123.653 120.570 0.275 0.000 2.495 46 I HA 0.251 4.413 4.170 -0.013 0.000 0.277 46 I C 0.513 176.752 176.117 0.203 0.000 1.045 46 I CA -0.346 61.084 61.300 0.217 0.000 1.135 46 I CB 1.824 39.897 38.000 0.122 0.000 1.241 46 I HN 0.686 nan 8.210 nan 0.000 0.469 47 A N 5.342 128.328 122.820 0.277 0.000 2.900 47 A HA 0.561 4.874 4.320 -0.013 0.000 0.246 47 A C 1.021 178.802 177.584 0.328 0.000 1.725 47 A CA 0.480 52.687 52.037 0.283 0.000 1.400 47 A CB -1.059 18.157 19.000 0.360 0.000 0.973 47 A HN 1.074 nan 8.150 nan 0.000 0.635 48 G N -0.158 108.713 108.800 0.119 0.000 2.692 48 G HA2 0.203 4.156 3.960 -0.013 0.000 0.686 48 G HA3 0.203 4.156 3.960 -0.013 0.000 0.686 48 G C -0.366 174.383 174.900 -0.252 0.000 1.243 48 G CA -0.306 44.688 45.100 -0.178 0.000 0.782 48 G HN 0.868 nan 8.290 nan 0.000 0.625 49 D N -1.507 118.632 120.400 -0.435 0.000 2.718 49 D HA -0.171 4.462 4.640 -0.013 0.000 0.242 49 D C 1.499 177.556 176.300 -0.405 0.000 1.123 49 D CA 1.318 55.066 54.000 -0.421 0.000 0.690 49 D CB -0.943 39.618 40.800 -0.398 0.000 1.059 49 D HN 1.180 nan 8.370 nan 0.000 0.429 50 L N -1.219 119.829 121.223 -0.292 0.000 2.156 50 L HA 0.180 4.512 4.340 -0.013 0.000 0.208 50 L C 0.352 176.877 176.870 -0.574 0.000 1.095 50 L CA 1.564 56.146 54.840 -0.430 0.000 0.770 50 L CB 0.098 41.955 42.059 -0.337 0.000 0.914 50 L HN 0.088 nan 8.230 nan 0.000 0.439 51 F N -1.628 118.188 119.950 -0.223 0.000 2.480 51 F HA 0.278 4.797 4.527 -0.012 0.000 0.329 51 F C 1.327 177.027 175.800 -0.165 0.000 1.091 51 F CA -0.515 57.401 58.000 -0.141 0.000 0.972 51 F CB 1.188 40.132 39.000 -0.092 0.000 1.150 51 F HN -0.091 nan 8.300 nan 0.000 0.467 52 H N 0.388 119.488 119.070 0.050 0.000 2.428 52 H HA 0.071 4.620 4.556 -0.013 0.000 0.296 52 H C 0.590 175.937 175.328 0.033 0.000 1.062 52 H CA 1.240 57.310 56.048 0.037 0.000 1.350 52 H CB 0.386 30.188 29.762 0.067 0.000 1.403 52 H HN 0.373 nan 8.280 nan 0.000 0.533 53 S N -1.360 114.362 115.700 0.038 0.000 2.568 53 S HA 0.317 4.779 4.470 -0.013 0.000 0.293 53 S C 1.249 175.812 174.600 -0.062 0.000 1.089 53 S CA -0.182 57.988 58.200 -0.050 0.000 0.945 53 S CB 1.450 64.666 63.200 0.026 0.000 1.077 53 S HN 0.404 nan 8.310 nan 0.000 0.485 54 S N 2.846 118.490 115.700 -0.093 0.000 2.453 54 S HA 0.071 4.534 4.470 -0.013 0.000 0.231 54 S C 0.953 175.476 174.600 -0.129 0.000 1.005 54 S CA 0.412 58.545 58.200 -0.111 0.000 0.949 54 S CB -0.311 62.833 63.200 -0.092 0.000 0.774 54 S HN 0.714 nan 8.310 nan 0.000 0.510 55 R N 2.583 123.026 120.500 -0.095 0.000 2.724 55 R HA 0.360 4.692 4.340 -0.013 0.000 0.284 55 R C -2.762 173.495 176.300 -0.073 0.000 1.481 55 R CA -2.059 53.987 56.100 -0.091 0.000 1.652 55 R CB 0.819 31.087 30.300 -0.054 0.000 1.175 55 R HN 0.342 nan 8.270 nan 0.000 0.613 56 P HA -0.016 nan 4.420 nan 0.000 0.267 56 P C -0.341 176.946 177.300 -0.021 0.000 1.200 56 P CA 0.059 63.126 63.100 -0.055 0.000 0.772 56 P CB 1.141 32.733 31.700 -0.180 0.000 0.855 57 S N 1.965 117.686 115.700 0.035 0.000 2.603 57 S HA 0.206 4.668 4.470 -0.013 0.000 0.268 57 S C -1.647 172.979 174.600 0.043 0.000 1.317 57 S CA -0.951 57.271 58.200 0.037 0.000 1.012 57 S CB 0.044 63.275 63.200 0.052 0.000 0.926 57 S HN 0.244 nan 8.310 nan 0.000 0.539 58 P HA -0.050 nan 4.420 nan 0.000 0.216 58 P C 1.728 179.066 177.300 0.064 0.000 1.150 58 P CA 1.768 64.895 63.100 0.045 0.000 0.843 58 P CB -0.484 31.237 31.700 0.035 0.000 0.787 59 G N -1.081 107.758 108.800 0.064 0.000 2.459 59 G HA2 -0.263 3.689 3.960 -0.013 0.000 0.217 59 G HA3 -0.263 3.689 3.960 -0.013 0.000 0.217 59 G C 1.490 176.453 174.900 0.105 0.000 1.183 59 G CA 1.632 46.776 45.100 0.073 0.000 0.776 59 G HN 0.181 nan 8.290 nan 0.000 0.552 60 T N 1.412 116.044 114.554 0.129 0.000 2.720 60 T HA -0.055 4.288 4.350 -0.013 0.000 0.268 60 T C 2.409 177.268 174.700 0.266 0.000 1.037 60 T CA 0.966 63.185 62.100 0.200 0.000 1.144 60 T CB -0.225 68.791 68.868 0.247 0.000 0.864 60 T HN 0.134 nan 8.240 nan 0.000 0.444 61 L N 0.646 121.994 121.223 0.209 0.000 1.989 61 L HA -0.157 4.175 4.340 -0.013 0.000 0.211 61 L C 2.767 179.755 176.870 0.197 0.000 1.071 61 L CA 1.606 56.572 54.840 0.210 0.000 0.749 61 L CB -0.503 41.623 42.059 0.111 0.000 0.890 61 L HN 0.240 nan 8.230 nan 0.000 0.431 62 K N -0.050 120.431 120.400 0.135 0.000 2.032 62 K HA -0.231 4.082 4.320 -0.013 0.000 0.209 62 K C 2.323 178.987 176.600 0.106 0.000 1.048 62 K CA 1.368 57.715 56.287 0.100 0.000 0.927 62 K CB 0.081 32.621 32.500 0.068 0.000 0.712 62 K HN 0.047 nan 8.250 nan 0.000 0.441 63 K N 0.368 120.840 120.400 0.121 0.000 2.002 63 K HA -0.109 4.204 4.320 -0.013 0.000 0.209 63 K C 2.131 178.811 176.600 0.134 0.000 1.048 63 K CA 1.419 57.773 56.287 0.113 0.000 0.930 63 K CB -0.544 32.028 32.500 0.120 0.000 0.714 63 K HN 0.268 nan 8.250 nan 0.000 0.438 64 A N 1.558 124.495 122.820 0.195 0.000 1.903 64 A HA -0.202 4.110 4.320 -0.013 0.000 0.219 64 A C 2.306 179.999 177.584 0.181 0.000 1.191 64 A CA 1.835 53.999 52.037 0.213 0.000 0.638 64 A CB -0.743 18.471 19.000 0.357 0.000 0.823 64 A HN 0.308 nan 8.150 nan 0.000 0.451 65 I N -0.502 120.177 120.570 0.181 0.000 2.226 65 I HA -0.280 3.882 4.170 -0.013 0.000 0.245 65 I C 2.946 179.101 176.117 0.062 0.000 1.100 65 I CA 1.069 62.450 61.300 0.136 0.000 1.374 65 I CB -0.377 37.702 38.000 0.132 0.000 1.057 65 I HN 0.378 nan 8.210 nan 0.000 0.413 66 A N 1.005 123.853 122.820 0.047 0.000 1.898 66 A HA -0.107 4.205 4.320 -0.013 0.000 0.216 66 A C 2.299 179.869 177.584 -0.024 0.000 1.181 66 A CA 1.214 53.255 52.037 0.008 0.000 0.620 66 A CB -0.754 18.253 19.000 0.010 0.000 0.819 66 A HN 0.357 nan 8.150 nan 0.000 0.442 67 L N -0.719 120.488 121.223 -0.026 0.000 2.046 67 L HA -0.132 4.201 4.340 -0.013 0.000 0.208 67 L C 2.275 179.040 176.870 -0.175 0.000 1.077 67 L CA 0.957 55.716 54.840 -0.134 0.000 0.747 67 L CB -0.528 41.438 42.059 -0.155 0.000 0.896 67 L HN 0.330 nan 8.230 nan 0.000 0.432 68 L N -0.543 120.642 121.223 -0.064 0.000 2.551 68 L HA -0.122 4.210 4.340 -0.013 0.000 0.228 68 L C 2.537 179.378 176.870 -0.048 0.000 1.153 68 L CA 0.160 54.972 54.840 -0.046 0.000 0.851 68 L CB -0.326 41.760 42.059 0.045 0.000 0.959 68 L HN 0.326 nan 8.230 nan 0.000 0.451 69 Q N 0.018 119.788 119.800 -0.049 0.000 2.172 69 Q HA -0.088 4.244 4.340 -0.013 0.000 0.200 69 Q C 2.284 178.246 176.000 -0.063 0.000 0.964 69 Q CA 1.262 57.034 55.803 -0.050 0.000 0.855 69 Q CB -0.039 28.670 28.738 -0.047 0.000 0.918 69 Q HN 0.540 nan 8.270 nan 0.000 0.444 70 I N 1.827 122.352 120.570 -0.075 0.000 2.087 70 I HA -0.291 3.872 4.170 -0.013 0.000 0.240 70 I C -0.554 175.576 176.117 0.022 0.000 1.054 70 I CA 1.761 63.034 61.300 -0.046 0.000 1.311 70 I CB -1.481 36.458 38.000 -0.101 0.000 1.024 70 I HN 0.186 nan 8.210 nan 0.000 0.402 71 P HA -0.147 nan 4.420 nan 0.000 0.224 71 P C 1.427 178.749 177.300 0.037 0.000 1.157 71 P CA 1.418 64.539 63.100 0.036 0.000 0.799 71 P CB -0.057 31.634 31.700 -0.015 0.000 0.809 72 K N 0.678 121.070 120.400 -0.013 0.000 2.097 72 K HA -0.155 4.157 4.320 -0.013 0.000 0.205 72 K C 2.115 178.685 176.600 -0.050 0.000 1.050 72 K CA 1.080 57.354 56.287 -0.023 0.000 0.938 72 K CB -0.196 32.283 32.500 -0.036 0.000 0.718 72 K HN -0.198 nan 8.250 nan 0.000 0.442 73 E N 0.015 120.144 120.200 -0.119 0.000 2.267 73 E HA -0.168 4.175 4.350 -0.013 0.000 0.197 73 E C 0.507 176.865 176.600 -0.403 0.000 0.998 73 E CA 1.177 57.416 56.400 -0.268 0.000 0.830 73 E CB 0.104 29.590 29.700 -0.356 0.000 0.751 73 E HN 0.409 nan 8.360 nan 0.000 0.491 74 H N -1.344 117.726 119.070 0.001 0.000 2.512 74 H HA 0.289 4.838 4.556 -0.013 0.000 0.276 74 H C -0.051 175.298 175.328 0.035 0.000 1.126 74 H CA 0.451 56.508 56.048 0.015 0.000 1.060 74 H CB 0.436 30.202 29.762 0.007 0.000 1.646 74 H HN -0.046 nan 8.280 nan 0.000 0.571 75 S N 0.955 116.713 115.700 0.097 0.000 3.581 75 S HA -0.182 4.280 4.470 -0.013 0.000 0.354 75 S C 0.465 175.130 174.600 0.108 0.000 1.059 75 S CA 0.285 58.547 58.200 0.103 0.000 1.060 75 S CB -1.843 61.434 63.200 0.128 0.000 0.908 75 S HN 0.401 nan 8.310 nan 0.000 0.475 76 I N 2.923 123.543 120.570 0.084 0.000 2.297 76 I HA 0.245 4.407 4.170 -0.013 0.000 0.291 76 I C -1.639 174.469 176.117 -0.016 0.000 1.033 76 I CA -2.220 59.119 61.300 0.066 0.000 1.253 76 I CB 0.952 38.993 38.000 0.068 0.000 1.396 76 I HN -0.012 nan 8.210 nan 0.000 0.476 77 P HA 0.058 nan 4.420 nan 0.000 0.268 77 P C -0.639 176.515 177.300 -0.243 0.000 1.205 77 P CA -0.043 62.869 63.100 -0.314 0.000 0.771 77 P CB 1.421 32.560 31.700 -0.934 0.000 0.858 78 V N 4.494 124.279 119.914 -0.215 0.000 2.357 78 V HA 0.312 4.425 4.120 -0.013 0.000 0.284 78 V C -0.010 176.021 176.094 -0.106 0.000 1.018 78 V CA -0.339 61.918 62.300 -0.072 0.000 0.841 78 V CB 0.288 32.107 31.823 -0.007 0.000 0.991 78 V HN 0.365 nan 8.190 nan 0.000 0.437 79 F N 3.409 123.475 119.950 0.194 0.000 2.415 79 F HA 0.801 5.321 4.527 -0.013 0.000 0.348 79 F C 0.520 176.402 175.800 0.137 0.000 1.119 79 F CA -0.277 57.821 58.000 0.164 0.000 1.069 79 F CB 1.781 40.830 39.000 0.081 0.000 1.124 79 F HN 0.578 nan 8.300 nan 0.000 0.472 80 A N 4.233 127.226 122.820 0.289 0.000 2.556 80 A HA 0.921 5.233 4.320 -0.013 0.000 0.294 80 A C -1.028 176.645 177.584 0.148 0.000 1.091 80 A CA -0.730 51.420 52.037 0.188 0.000 0.704 80 A CB 1.568 20.645 19.000 0.128 0.000 1.300 80 A HN 0.765 nan 8.150 nan 0.000 0.406 81 I N -2.092 118.542 120.570 0.106 0.000 3.002 81 I HA 0.661 4.824 4.170 -0.013 0.000 0.310 81 I C -0.497 175.634 176.117 0.023 0.000 1.087 81 I CA -0.859 60.486 61.300 0.074 0.000 1.017 81 I CB 2.014 40.061 38.000 0.078 0.000 1.226 81 I HN 0.639 nan 8.210 nan 0.000 0.443 82 E N 1.889 122.089 120.200 0.001 0.000 2.283 82 E HA 0.443 4.785 4.350 -0.013 0.000 0.278 82 E C 0.076 176.602 176.600 -0.124 0.000 1.027 82 E CA -0.519 55.847 56.400 -0.055 0.000 0.843 82 E CB 1.704 31.380 29.700 -0.039 0.000 1.062 82 E HN 0.838 nan 8.360 nan 0.000 0.401 83 G N 1.543 110.159 108.800 -0.307 0.000 2.531 83 G HA2 -0.034 3.918 3.960 -0.013 0.000 0.281 83 G HA3 -0.034 3.918 3.960 -0.013 0.000 0.281 83 G C 0.773 175.493 174.900 -0.300 0.000 1.382 83 G CA -0.392 44.328 45.100 -0.633 0.000 1.045 83 G HN 0.645 nan 8.290 nan 0.000 0.533 84 N N -0.622 117.821 118.700 -0.429 0.000 2.250 84 N HA -0.071 4.661 4.740 -0.013 0.000 0.181 84 N C 2.167 177.507 175.510 -0.283 0.000 1.017 84 N CA 0.787 53.513 53.050 -0.540 0.000 0.866 84 N CB -0.304 37.453 38.487 -1.217 0.000 0.985 84 N HN 0.415 nan 8.380 nan 0.000 0.429 85 L N 0.855 121.927 121.223 -0.251 0.000 1.994 85 L HA -0.007 4.325 4.340 -0.013 0.000 0.208 85 L C 0.836 177.609 176.870 -0.163 0.000 1.071 85 L CA 0.820 55.537 54.840 -0.204 0.000 0.745 85 L CB -0.368 41.552 42.059 -0.231 0.000 0.892 85 L HN -0.047 nan 8.230 nan 0.000 0.431 86 V N 1.760 121.584 119.914 -0.150 0.000 2.055 86 V HA 0.113 4.225 4.120 -0.013 0.000 0.248 86 V C 0.278 176.313 176.094 -0.099 0.000 1.476 86 V CA 0.134 62.370 62.300 -0.106 0.000 1.417 86 V CB -0.892 30.899 31.823 -0.054 0.000 1.465 86 V HN 0.251 nan 8.190 nan 0.000 0.502 87 R N 2.151 122.595 120.500 -0.093 0.000 2.574 87 R HA 0.592 4.924 4.340 -0.013 0.000 0.288 87 R C -0.299 175.963 176.300 -0.064 0.000 1.004 87 R CA -0.351 55.707 56.100 -0.070 0.000 0.895 87 R CB 2.113 32.381 30.300 -0.054 0.000 1.191 87 R HN 0.537 nan 8.270 nan 0.000 0.444 88 T N -0.336 114.183 114.554 -0.058 0.000 2.925 88 T HA 0.137 4.480 4.350 -0.013 0.000 0.285 88 T C 0.872 175.550 174.700 -0.037 0.000 1.021 88 T CA -0.787 61.282 62.100 -0.051 0.000 1.042 88 T CB 1.967 70.801 68.868 -0.057 0.000 1.037 88 T HN 0.724 nan 8.240 nan 0.000 0.481 89 Q N 0.489 120.271 119.800 -0.029 0.000 2.084 89 Q HA -0.035 4.297 4.340 -0.013 0.000 0.202 89 Q C 0.484 176.473 176.000 -0.019 0.000 0.978 89 Q CA 1.212 57.004 55.803 -0.020 0.000 0.844 89 Q CB 0.211 28.940 28.738 -0.015 0.000 0.898 89 Q HN 0.599 nan 8.270 nan 0.000 0.426 90 R N -2.322 118.164 120.500 -0.023 0.000 2.692 90 R HA 0.493 4.826 4.340 -0.013 0.000 0.269 90 R C -1.529 174.754 176.300 -0.029 0.000 1.030 90 R CA 0.505 56.592 56.100 -0.022 0.000 0.882 90 R CB 1.655 31.946 30.300 -0.015 0.000 1.250 90 R HN 0.320 nan 8.270 nan 0.000 0.465 91 G N 2.134 110.917 108.800 -0.028 0.000 2.699 91 G HA2 -0.097 3.855 3.960 -0.013 0.000 0.686 91 G HA3 -0.097 3.855 3.960 -0.013 0.000 0.686 91 G C -2.583 172.290 174.900 -0.045 0.000 1.301 91 G CA -0.557 44.523 45.100 -0.034 0.000 0.816 91 G HN 0.613 nan 8.290 nan 0.000 0.595 92 P HA 0.395 nan 4.420 nan 0.000 0.269 92 P C 0.629 177.876 177.300 -0.088 0.000 1.215 92 P CA 0.452 63.511 63.100 -0.068 0.000 0.780 92 P CB 1.087 32.741 31.700 -0.077 0.000 0.898 93 S N 0.454 116.099 115.700 -0.093 0.000 2.681 93 S HA 0.104 4.567 4.470 -0.013 0.000 0.270 93 S C 1.259 175.762 174.600 -0.161 0.000 1.209 93 S CA -0.431 57.700 58.200 -0.115 0.000 0.988 93 S CB 0.706 63.851 63.200 -0.091 0.000 1.006 93 S HN 0.321 nan 8.310 nan 0.000 0.558 94 V N 0.914 120.698 119.914 -0.217 0.000 2.626 94 V HA -0.045 4.068 4.120 -0.013 0.000 0.252 94 V C 1.927 177.893 176.094 -0.214 0.000 1.067 94 V CA 1.522 63.636 62.300 -0.311 0.000 1.081 94 V CB -1.047 30.412 31.823 -0.608 0.000 0.686 94 V HN 0.822 nan 8.190 nan 0.000 0.468 95 L N 0.194 121.352 121.223 -0.109 0.000 2.093 95 L HA -0.177 4.156 4.340 -0.013 0.000 0.208 95 L C 2.305 179.121 176.870 -0.091 0.000 1.085 95 L CA 2.337 57.159 54.840 -0.031 0.000 0.755 95 L CB -0.823 41.244 42.059 0.014 0.000 0.904 95 L HN 0.448 nan 8.230 nan 0.000 0.435 96 N N -0.137 118.496 118.700 -0.112 0.000 2.120 96 N HA -0.227 4.506 4.740 -0.013 0.000 0.188 96 N C 1.746 177.127 175.510 -0.215 0.000 1.024 96 N CA 0.812 53.788 53.050 -0.124 0.000 0.852 96 N CB -0.107 38.318 38.487 -0.104 0.000 1.003 96 N HN 0.101 nan 8.380 nan 0.000 0.424 97 L N 1.345 122.389 121.223 -0.298 0.000 2.012 97 L HA -0.088 4.245 4.340 -0.013 0.000 0.210 97 L C 1.797 178.193 176.870 -0.791 0.000 1.073 97 L CA 1.444 55.957 54.840 -0.545 0.000 0.748 97 L CB -0.578 41.168 42.059 -0.521 0.000 0.891 97 L HN 0.237 nan 8.230 nan 0.000 0.431 98 L N -0.717 120.227 121.223 -0.465 0.000 2.079 98 L HA -0.252 4.080 4.340 -0.013 0.000 0.210 98 L C 2.552 179.301 176.870 -0.201 0.000 1.081 98 L CA 1.766 56.441 54.840 -0.275 0.000 0.752 98 L CB -0.636 41.406 42.059 -0.029 0.000 0.896 98 L HN 0.461 nan 8.230 nan 0.000 0.433 99 E N 0.341 120.423 120.200 -0.196 0.000 2.077 99 E HA -0.254 4.089 4.350 -0.013 0.000 0.193 99 E C 1.680 178.203 176.600 -0.129 0.000 0.989 99 E CA 1.469 57.767 56.400 -0.170 0.000 0.800 99 E CB 0.089 29.721 29.700 -0.112 0.000 0.746 99 E HN 0.418 nan 8.360 nan 0.000 0.452 100 D N -0.238 120.070 120.400 -0.154 0.000 2.218 100 D HA -0.149 4.484 4.640 -0.013 0.000 0.204 100 D C 1.283 177.665 176.300 0.138 0.000 0.976 100 D CA 0.747 54.718 54.000 -0.047 0.000 0.853 100 D CB -0.090 40.656 40.800 -0.091 0.000 0.939 100 D HN 0.278 nan 8.370 nan 0.000 0.481 101 F N 0.160 120.080 119.950 -0.049 0.000 2.811 101 F HA 0.215 4.734 4.527 -0.013 0.000 0.301 101 F C 1.961 177.719 175.800 -0.069 0.000 1.151 101 F CA 0.034 58.007 58.000 -0.045 0.000 1.412 101 F CB -0.722 38.259 39.000 -0.032 0.000 1.113 101 F HN -0.058 nan 8.300 nan 0.000 0.579 102 G N 0.780 109.612 108.800 0.054 0.000 2.198 102 G HA2 -0.303 3.649 3.960 -0.013 0.000 0.260 102 G HA3 -0.303 3.649 3.960 -0.013 0.000 0.260 102 G C 0.906 175.717 174.900 -0.147 0.000 1.025 102 G CA 0.522 45.573 45.100 -0.081 0.000 0.769 102 G HN 0.464 nan 8.290 nan 0.000 0.507 103 L N -1.083 120.071 121.223 -0.115 0.000 2.590 103 L HA 0.443 4.776 4.340 -0.013 0.000 0.227 103 L C 1.148 177.908 176.870 -0.182 0.000 1.099 103 L CA 0.687 55.468 54.840 -0.098 0.000 0.872 103 L CB 0.446 42.525 42.059 0.033 0.000 1.088 103 L HN 0.537 nan 8.230 nan 0.000 0.479 104 V N -5.236 114.490 119.914 -0.313 0.000 3.258 104 V HA 0.475 4.587 4.120 -0.013 0.000 0.299 104 V C -1.893 173.910 176.094 -0.485 0.000 1.376 104 V CA -0.977 61.143 62.300 -0.299 0.000 1.063 104 V CB 1.997 33.778 31.823 -0.070 0.000 1.103 104 V HN -0.008 nan 8.190 nan 0.000 0.451 105 Y N 0.479 120.744 120.300 -0.058 0.000 2.326 105 Y HA 0.715 5.257 4.550 -0.013 0.000 0.331 105 Y C 0.032 176.000 175.900 0.115 0.000 0.962 105 Y CA -0.951 57.163 58.100 0.024 0.000 1.167 105 Y CB 2.192 40.656 38.460 0.006 0.000 1.148 105 Y HN 0.583 nan 8.280 nan 0.000 0.463 106 V N 5.657 125.698 119.914 0.212 0.000 2.432 106 V HA 0.217 4.329 4.120 -0.013 0.000 0.271 106 V C 0.322 176.529 176.094 0.188 0.000 1.046 106 V CA -0.431 61.968 62.300 0.165 0.000 0.945 106 V CB 0.300 32.175 31.823 0.087 0.000 0.992 106 V HN 0.633 nan 8.190 nan 0.000 0.471 107 I N 4.504 125.186 120.570 0.186 0.000 2.440 107 I HA 0.767 4.930 4.170 -0.013 0.000 0.294 107 I C 0.901 177.094 176.117 0.127 0.000 0.995 107 I CA 0.505 61.902 61.300 0.160 0.000 1.306 107 I CB 1.433 39.516 38.000 0.139 0.000 1.407 107 I HN 0.898 nan 8.210 nan 0.000 0.501 108 G N 5.586 114.467 108.800 0.136 0.000 2.298 108 G HA2 -0.027 3.925 3.960 -0.013 0.000 0.309 108 G HA3 -0.027 3.925 3.960 -0.013 0.000 0.309 108 G C -0.971 173.998 174.900 0.116 0.000 1.279 108 G CA -0.994 44.188 45.100 0.136 0.000 1.042 108 G HN 0.391 nan 8.290 nan 0.000 0.480 109 M N 1.248 120.903 119.600 0.091 0.000 2.180 109 M HA 0.532 5.005 4.480 -0.013 0.000 0.358 109 M C 0.718 177.060 176.300 0.071 0.000 1.233 109 M CA -0.106 55.243 55.300 0.081 0.000 1.114 109 M CB 1.274 33.909 32.600 0.059 0.000 1.594 109 M HN 0.702 nan 8.290 nan 0.000 0.467 110 R N 1.853 122.409 120.500 0.094 0.000 2.869 110 R HA 0.563 4.895 4.340 -0.013 0.000 0.263 110 R C -0.468 175.894 176.300 0.102 0.000 1.066 110 R CA -1.124 55.017 56.100 0.069 0.000 0.960 110 R CB 1.669 31.995 30.300 0.044 0.000 1.221 110 R HN 0.496 nan 8.270 nan 0.000 0.474 111 K N -0.120 120.317 120.400 0.061 0.000 2.242 111 K HA 0.033 4.345 4.320 -0.013 0.000 0.200 111 K C -0.049 176.548 176.600 -0.005 0.000 1.050 111 K CA 0.626 56.965 56.287 0.086 0.000 0.981 111 K CB 0.408 32.940 32.500 0.053 0.000 0.795 111 K HN 0.539 nan 8.250 nan 0.000 0.477 112 E N 2.626 122.765 120.200 -0.101 0.000 2.115 112 E HA 0.054 4.396 4.350 -0.013 0.000 0.282 112 E C -0.891 175.475 176.600 -0.390 0.000 0.987 112 E CA -0.357 55.909 56.400 -0.223 0.000 0.797 112 E CB 0.859 30.487 29.700 -0.121 0.000 1.086 112 E HN -0.062 nan 8.360 nan 0.000 0.397 113 K N 2.779 122.694 120.400 -0.808 0.000 2.586 113 K HA -0.013 4.300 4.320 -0.013 0.000 0.280 113 K C -1.004 175.422 176.600 -0.290 0.000 0.972 113 K CA 0.189 55.986 56.287 -0.816 0.000 1.040 113 K CB 0.695 32.696 32.500 -0.832 0.000 0.870 113 K HN 0.318 nan 8.250 nan 0.000 0.497 114 V N 3.736 123.565 119.914 -0.141 0.000 2.808 114 V HA 0.417 4.529 4.120 -0.013 0.000 0.308 114 V C -1.752 174.348 176.094 0.010 0.000 1.099 114 V CA -0.532 61.746 62.300 -0.036 0.000 0.920 114 V CB 2.054 33.885 31.823 0.013 0.000 1.014 114 V HN 0.907 nan 8.190 nan 0.000 0.425 115 E N 5.036 125.245 120.200 0.015 0.000 2.294 115 E HA 0.451 4.793 4.350 -0.013 0.000 0.272 115 E C -1.356 175.253 176.600 0.015 0.000 0.896 115 E CA -0.331 56.080 56.400 0.018 0.000 0.802 115 E CB 2.236 31.942 29.700 0.010 0.000 1.267 115 E HN 1.005 nan 8.360 nan 0.000 0.406 116 N N -0.202 118.501 118.700 0.006 0.000 3.449 116 N HA 0.043 4.775 4.740 -0.013 0.000 0.312 116 N C 0.684 176.132 175.510 -0.104 0.000 1.582 116 N CA -0.655 52.385 53.050 -0.016 0.000 0.850 116 N CB 0.533 39.050 38.487 0.050 0.000 1.822 116 N HN 0.277 nan 8.380 nan 0.000 0.577 117 E N -1.353 118.728 120.200 -0.198 0.000 2.209 117 E HA -0.167 4.175 4.350 -0.013 0.000 0.196 117 E C -0.021 176.148 176.600 -0.719 0.000 0.993 117 E CA 1.499 57.602 56.400 -0.494 0.000 0.819 117 E CB -0.095 29.204 29.700 -0.667 0.000 0.745 117 E HN 0.620 nan 8.360 nan 0.000 0.477 118 Y N -1.340 118.859 120.300 -0.168 0.000 2.527 118 Y HA 0.313 4.856 4.550 -0.012 0.000 0.247 118 Y C -0.563 175.309 175.900 -0.047 0.000 1.138 118 Y CA -0.725 57.282 58.100 -0.154 0.000 1.228 118 Y CB 1.062 39.246 38.460 -0.460 0.000 1.252 118 Y HN -0.089 nan 8.280 nan 0.000 0.531 119 L N -0.118 121.139 121.223 0.056 0.000 2.408 119 L HA 0.642 4.975 4.340 -0.013 0.000 0.268 119 L C -0.323 176.582 176.870 0.057 0.000 0.986 119 L CA -0.436 54.463 54.840 0.099 0.000 0.820 119 L CB 2.389 44.541 42.059 0.157 0.000 1.303 119 L HN -0.172 nan 8.230 nan 0.000 0.411 120 T N 1.206 115.797 114.554 0.061 0.000 2.921 120 T HA 0.707 5.049 4.350 -0.013 0.000 0.297 120 T C -0.819 173.924 174.700 0.073 0.000 1.013 120 T CA -0.323 61.807 62.100 0.051 0.000 0.990 120 T CB 0.987 69.875 68.868 0.033 0.000 1.023 120 T HN 0.540 nan 8.240 nan 0.000 0.447 121 S N 3.286 119.041 115.700 0.092 0.000 2.608 121 S HA 0.547 5.009 4.470 -0.013 0.000 0.291 121 S C -0.554 174.134 174.600 0.146 0.000 1.146 121 S CA -0.836 57.455 58.200 0.153 0.000 1.043 121 S CB 1.415 64.748 63.200 0.221 0.000 1.037 121 S HN 0.796 nan 8.310 nan 0.000 0.520 122 E N 2.225 122.499 120.200 0.124 0.000 2.460 122 E HA 0.148 4.491 4.350 -0.013 0.000 0.249 122 E C -0.345 176.210 176.600 -0.076 0.000 0.962 122 E CA -0.708 55.707 56.400 0.025 0.000 0.787 122 E CB 0.764 30.453 29.700 -0.018 0.000 1.341 122 E HN 0.488 nan 8.360 nan 0.000 0.407 123 R N 4.682 125.048 120.500 -0.224 0.000 2.678 123 R HA 0.072 4.404 4.340 -0.013 0.000 0.264 123 R C -0.819 175.267 176.300 -0.356 0.000 0.995 123 R CA 0.610 56.325 56.100 -0.641 0.000 1.098 123 R CB 0.282 30.182 30.300 -0.667 0.000 0.949 123 R HN 0.621 nan 8.270 nan 0.000 0.422 124 L N 1.608 122.618 121.223 -0.356 0.000 2.235 124 L HA 0.344 4.676 4.340 -0.013 0.000 0.260 124 L C 1.853 178.627 176.870 -0.160 0.000 1.025 124 L CA -0.415 54.306 54.840 -0.199 0.000 0.836 124 L CB 1.306 43.280 42.059 -0.142 0.000 1.395 124 L HN 0.849 nan 8.230 nan 0.000 0.443 125 G N 0.192 108.926 108.800 -0.111 0.000 2.469 125 G HA2 -0.266 3.686 3.960 -0.013 0.000 0.219 125 G HA3 -0.266 3.686 3.960 -0.013 0.000 0.219 125 G C 0.807 175.664 174.900 -0.072 0.000 1.150 125 G CA 0.852 45.902 45.100 -0.084 0.000 0.763 125 G HN 0.769 nan 8.290 nan 0.000 0.561 126 N N 0.767 119.429 118.700 -0.064 0.000 2.375 126 N HA 0.178 4.911 4.740 -0.013 0.000 0.220 126 N C 1.435 176.920 175.510 -0.041 0.000 1.170 126 N CA 0.784 53.810 53.050 -0.040 0.000 0.833 126 N CB -0.175 38.300 38.487 -0.019 0.000 1.069 126 N HN 0.496 nan 8.380 nan 0.000 0.479 127 G N -0.044 108.707 108.800 -0.083 0.000 2.196 127 G HA2 -0.362 3.591 3.960 -0.013 0.000 0.268 127 G HA3 -0.362 3.591 3.960 -0.013 0.000 0.268 127 G C -0.018 174.827 174.900 -0.092 0.000 0.975 127 G CA 0.703 45.747 45.100 -0.093 0.000 0.648 127 G HN 0.588 nan 8.290 nan 0.000 0.538 128 E N -0.287 119.867 120.200 -0.077 0.000 2.349 128 E HA 0.608 4.950 4.350 -0.013 0.000 0.265 128 E C -0.387 176.164 176.600 -0.083 0.000 1.064 128 E CA -0.629 55.783 56.400 0.020 0.000 0.886 128 E CB 0.235 29.950 29.700 0.025 0.000 1.036 128 E HN 0.247 nan 8.360 nan 0.000 0.413 129 Y N 2.477 122.778 120.300 0.002 0.000 2.341 129 Y HA 0.354 4.897 4.550 -0.013 0.000 0.337 129 Y C -0.395 175.509 175.900 0.007 0.000 1.014 129 Y CA -0.976 57.126 58.100 0.002 0.000 1.111 129 Y CB 1.133 39.599 38.460 0.009 0.000 1.194 129 Y HN 0.370 nan 8.280 nan 0.000 0.462 130 L N 4.782 126.066 121.223 0.102 0.000 2.255 130 L HA 0.562 4.895 4.340 -0.013 0.000 0.289 130 L C -1.002 175.929 176.870 0.102 0.000 1.046 130 L CA -0.458 54.425 54.840 0.073 0.000 0.816 130 L CB 0.421 42.473 42.059 -0.012 0.000 1.197 130 L HN 0.415 nan 8.230 nan 0.000 0.427 131 V N 5.710 125.697 119.914 0.121 0.000 2.427 131 V HA 0.477 4.589 4.120 -0.013 0.000 0.286 131 V C 0.053 176.214 176.094 0.112 0.000 1.034 131 V CA -0.726 61.645 62.300 0.118 0.000 0.893 131 V CB 1.362 33.260 31.823 0.126 0.000 0.982 131 V HN 0.694 nan 8.190 nan 0.000 0.452 132 K N 2.655 123.109 120.400 0.091 0.000 2.259 132 K HA 0.692 5.005 4.320 -0.013 0.000 0.249 132 K C 0.295 176.930 176.600 0.058 0.000 0.942 132 K CA -0.562 55.779 56.287 0.090 0.000 0.816 132 K CB 2.133 34.688 32.500 0.092 0.000 1.155 132 K HN 0.825 nan 8.250 nan 0.000 0.428 133 G N 0.442 109.209 108.800 -0.055 0.000 2.537 133 G HA2 0.482 4.434 3.960 -0.013 0.000 0.273 133 G HA3 0.482 4.434 3.960 -0.013 0.000 0.273 133 G C -0.930 173.807 174.900 -0.270 0.000 1.189 133 G CA -0.419 44.530 45.100 -0.251 0.000 0.881 133 G HN 0.287 nan 8.290 nan 0.000 0.535 134 V N 0.768 120.582 119.914 -0.167 0.000 2.668 134 V HA 0.381 4.494 4.120 -0.013 0.000 0.304 134 V C -1.620 174.525 176.094 0.086 0.000 1.071 134 V CA -0.654 61.603 62.300 -0.071 0.000 0.894 134 V CB 1.793 33.602 31.823 -0.024 0.000 1.008 134 V HN 0.750 nan 8.190 nan 0.000 0.425 135 Y N 5.492 125.717 120.300 -0.124 0.000 2.373 135 Y HA 0.527 5.070 4.550 -0.012 0.000 0.327 135 Y C 0.535 176.441 175.900 0.009 0.000 1.036 135 Y CA -0.550 57.551 58.100 0.002 0.000 1.265 135 Y CB 0.683 39.032 38.460 -0.185 0.000 1.108 135 Y HN 0.802 nan 8.280 nan 0.000 0.471 136 K N 1.456 121.684 120.400 -0.287 0.000 1.751 136 K HA -0.352 3.961 4.320 -0.013 0.000 0.134 136 K C 0.318 176.885 176.600 -0.055 0.000 1.167 136 K CA 2.221 58.400 56.287 -0.179 0.000 0.330 136 K CB -0.943 31.460 32.500 -0.162 0.000 0.663 136 K HN 0.806 nan 8.250 nan 0.000 0.817 137 D N 1.093 121.498 120.400 0.008 0.000 2.340 137 D HA 0.184 4.816 4.640 -0.013 0.000 0.217 137 D C 0.127 176.452 176.300 0.041 0.000 1.081 137 D CA -0.182 53.830 54.000 0.020 0.000 0.842 137 D CB 0.222 41.038 40.800 0.027 0.000 0.934 137 D HN 0.199 nan 8.370 nan 0.000 0.511 138 L N 0.672 121.936 121.223 0.068 0.000 2.343 138 L HA 0.494 4.826 4.340 -0.013 0.000 0.275 138 L C -0.663 176.186 176.870 -0.035 0.000 1.056 138 L CA -0.334 54.541 54.840 0.058 0.000 0.804 138 L CB 1.385 43.525 42.059 0.136 0.000 1.203 138 L HN -0.028 nan 8.230 nan 0.000 0.440 139 E N 4.382 124.540 120.200 -0.071 0.000 2.238 139 E HA 0.468 4.810 4.350 -0.013 0.000 0.267 139 E C -1.375 175.118 176.600 -0.178 0.000 0.887 139 E CA -0.629 55.719 56.400 -0.088 0.000 0.769 139 E CB 2.407 32.136 29.700 0.049 0.000 1.187 139 E HN 0.453 nan 8.360 nan 0.000 0.416 140 I N 2.504 122.954 120.570 -0.200 0.000 2.382 140 I HA 0.214 4.376 4.170 -0.013 0.000 0.285 140 I C -0.229 175.905 176.117 0.028 0.000 1.007 140 I CA -0.251 60.910 61.300 -0.231 0.000 1.142 140 I CB 0.829 38.523 38.000 -0.511 0.000 1.289 140 I HN 0.357 nan 8.210 nan 0.000 0.453 141 H N 3.988 123.010 119.070 -0.081 0.000 2.472 141 H HA 0.844 5.392 4.556 -0.013 0.000 0.335 141 H C 0.346 175.520 175.328 -0.257 0.000 1.136 141 H CA -0.963 55.049 56.048 -0.059 0.000 1.264 141 H CB 1.872 31.674 29.762 0.067 0.000 1.486 141 H HN 0.767 nan 8.280 nan 0.000 0.517 142 G N 0.687 109.446 108.800 -0.068 0.000 2.495 142 G HA2 0.423 4.375 3.960 -0.013 0.000 0.294 142 G HA3 0.423 4.375 3.960 -0.013 0.000 0.294 142 G C -1.809 173.118 174.900 0.045 0.000 1.397 142 G CA -0.767 44.224 45.100 -0.183 0.000 0.790 142 G HN 0.590 nan 8.290 nan 0.000 0.486 143 M N 0.166 119.794 119.600 0.047 0.000 2.490 143 M HA 0.481 4.953 4.480 -0.013 0.000 0.286 143 M C -0.915 175.426 176.300 0.068 0.000 1.185 143 M CA -0.907 54.481 55.300 0.147 0.000 0.912 143 M CB 2.069 34.871 32.600 0.337 0.000 1.744 143 M HN 0.813 nan 8.290 nan 0.000 0.494 144 K N 1.902 122.319 120.400 0.027 0.000 2.187 144 K HA 0.149 4.462 4.320 -0.013 0.000 0.247 144 K C -0.845 175.769 176.600 0.023 0.000 1.019 144 K CA -0.454 55.846 56.287 0.022 0.000 0.893 144 K CB 0.376 32.866 32.500 -0.016 0.000 1.025 144 K HN 0.623 nan 8.250 nan 0.000 0.500 145 Y N 1.549 121.822 120.300 -0.045 0.000 2.597 145 Y HA 0.067 4.609 4.550 -0.013 0.000 0.336 145 Y C -0.590 175.221 175.900 -0.148 0.000 1.216 145 Y CA 0.146 58.237 58.100 -0.014 0.000 1.463 145 Y CB 0.598 39.083 38.460 0.042 0.000 1.303 145 Y HN 0.442 nan 8.280 nan 0.000 0.576 146 M N 4.968 124.028 119.600 -0.899 0.000 2.530 146 M HA 0.270 4.742 4.480 -0.013 0.000 0.307 146 M C -0.204 175.527 176.300 -0.948 0.000 1.161 146 M CA -0.798 53.944 55.300 -0.930 0.000 0.903 146 M CB 1.939 33.745 32.600 -1.325 0.000 1.711 146 M HN 0.808 nan 8.290 nan 0.000 0.451 147 S N 0.161 115.603 115.700 -0.430 0.000 2.600 147 S HA 0.164 4.626 4.470 -0.013 0.000 0.265 147 S C 1.227 175.913 174.600 0.143 0.000 1.325 147 S CA 0.116 58.263 58.200 -0.087 0.000 1.002 147 S CB 0.872 64.125 63.200 0.089 0.000 0.921 147 S HN 0.744 nan 8.310 nan 0.000 0.554 148 S N 1.310 117.113 115.700 0.172 0.000 2.383 148 S HA -0.144 4.319 4.470 -0.013 0.000 0.229 148 S C 2.020 176.758 174.600 0.230 0.000 1.030 148 S CA 1.387 59.715 58.200 0.213 0.000 1.002 148 S CB -1.210 62.041 63.200 0.085 0.000 0.829 148 S HN 0.985 nan 8.310 nan 0.000 0.467 149 A N -0.254 122.666 122.820 0.167 0.000 1.930 149 A HA -0.060 4.253 4.320 -0.013 0.000 0.217 149 A C 1.856 179.530 177.584 0.150 0.000 1.175 149 A CA 1.337 53.453 52.037 0.131 0.000 0.627 149 A CB -1.209 17.849 19.000 0.097 0.000 0.815 149 A HN 0.866 nan 8.150 nan 0.000 0.443 150 W N -0.637 120.628 121.300 -0.057 0.000 2.425 150 W HA -0.092 4.560 4.660 -0.013 0.000 0.277 150 W C 1.191 177.583 176.519 -0.212 0.000 1.231 150 W CA 1.327 58.570 57.345 -0.171 0.000 1.248 150 W CB -0.198 29.084 29.460 -0.297 0.000 1.117 150 W HN 0.291 nan 8.180 nan 0.000 0.568 151 F N 0.456 120.527 119.950 0.202 0.000 2.780 151 F HA -0.006 4.514 4.527 -0.012 0.000 0.299 151 F C 1.915 177.682 175.800 -0.056 0.000 1.146 151 F CA 0.722 58.761 58.000 0.065 0.000 1.428 151 F CB 0.044 39.132 39.000 0.147 0.000 1.115 151 F HN -0.171 nan 8.300 nan 0.000 0.583 152 E N -0.552 119.703 120.200 0.092 0.000 2.489 152 E HA 0.230 4.572 4.350 -0.013 0.000 0.204 152 E C 1.585 178.151 176.600 -0.056 0.000 1.006 152 E CA 0.403 56.822 56.400 0.032 0.000 0.936 152 E CB 0.357 30.089 29.700 0.054 0.000 1.002 152 E HN 0.242 nan 8.360 nan 0.000 0.488 153 A N 0.904 123.638 122.820 -0.143 0.000 2.390 153 A HA 0.165 4.478 4.320 -0.013 0.000 0.232 153 A C 0.622 178.014 177.584 -0.319 0.000 1.233 153 A CA -0.166 51.755 52.037 -0.192 0.000 0.907 153 A CB 0.154 19.046 19.000 -0.179 0.000 0.967 153 A HN -0.042 nan 8.150 nan 0.000 0.512 154 N N 0.992 119.451 118.700 -0.401 0.000 2.664 154 N HA 0.106 4.838 4.740 -0.013 0.000 0.287 154 N C -1.328 174.016 175.510 -0.277 0.000 1.869 154 N CA -0.230 52.525 53.050 -0.492 0.000 0.832 154 N CB 0.767 38.615 38.487 -1.064 0.000 1.293 154 N HN 0.316 nan 8.380 nan 0.000 0.498 155 K N 1.565 121.876 120.400 -0.148 0.000 2.548 155 K HA -0.138 4.174 4.320 -0.013 0.000 0.277 155 K C 0.456 177.034 176.600 -0.036 0.000 1.001 155 K CA 0.516 56.768 56.287 -0.058 0.000 1.102 155 K CB 0.198 32.670 32.500 -0.047 0.000 0.848 155 K HN 0.212 nan 8.250 nan 0.000 0.487 156 E N 0.738 120.953 120.200 0.025 0.000 2.604 156 E HA -0.284 4.059 4.350 -0.013 0.000 0.255 156 E C 0.687 177.321 176.600 0.056 0.000 1.164 156 E CA 0.849 57.282 56.400 0.054 0.000 0.737 156 E CB -1.971 27.750 29.700 0.034 0.000 1.317 156 E HN 0.713 nan 8.360 nan 0.000 0.417 157 I N -0.048 120.545 120.570 0.037 0.000 2.248 157 I HA -0.257 3.905 4.170 -0.013 0.000 0.248 157 I C 2.080 178.265 176.117 0.114 0.000 1.107 157 I CA 1.549 62.850 61.300 0.002 0.000 1.373 157 I CB -0.127 37.780 38.000 -0.155 0.000 1.055 157 I HN 0.314 nan 8.210 nan 0.000 0.418 158 L N -0.152 121.238 121.223 0.278 0.000 2.027 158 L HA -0.221 4.111 4.340 -0.013 0.000 0.206 158 L C 2.513 179.572 176.870 0.315 0.000 1.074 158 L CA 1.583 56.670 54.840 0.413 0.000 0.745 158 L CB -0.751 41.575 42.059 0.446 0.000 0.898 158 L HN 0.133 nan 8.230 nan 0.000 0.433 159 K N -0.225 120.309 120.400 0.223 0.000 2.209 159 K HA -0.149 4.163 4.320 -0.013 0.000 0.204 159 K C 2.252 178.923 176.600 0.120 0.000 1.048 159 K CA 1.124 57.527 56.287 0.193 0.000 0.940 159 K CB -0.043 32.545 32.500 0.147 0.000 0.729 159 K HN 0.237 nan 8.250 nan 0.000 0.451 160 R N 0.324 120.857 120.500 0.054 0.000 2.075 160 R HA 0.029 4.361 4.340 -0.013 0.000 0.226 160 R C 2.185 178.436 176.300 -0.082 0.000 1.114 160 R CA 0.871 56.965 56.100 -0.011 0.000 0.972 160 R CB -0.065 30.211 30.300 -0.039 0.000 0.869 160 R HN 0.104 nan 8.270 nan 0.000 0.437 161 L N -0.660 120.445 121.223 -0.196 0.000 2.162 161 L HA 0.062 4.394 4.340 -0.013 0.000 0.205 161 L C 0.066 176.585 176.870 -0.585 0.000 1.086 161 L CA 0.591 55.123 54.840 -0.513 0.000 0.778 161 L CB 0.166 41.668 42.059 -0.929 0.000 0.928 161 L HN 0.018 nan 8.230 nan 0.000 0.446 162 F N -0.212 119.831 119.950 0.155 0.000 2.375 162 F HA 0.447 4.966 4.527 -0.012 0.000 0.361 162 F C 0.329 176.343 175.800 0.358 0.000 1.117 162 F CA -0.596 57.560 58.000 0.260 0.000 1.037 162 F CB 0.987 40.145 39.000 0.264 0.000 1.192 162 F HN -0.219 nan 8.300 nan 0.000 0.452 163 R N 5.026 125.816 120.500 0.482 0.000 2.337 163 R HA 0.391 4.723 4.340 -0.013 0.000 0.319 163 R C -2.634 173.815 176.300 0.249 0.000 0.954 163 R CA -2.062 54.218 56.100 0.300 0.000 0.840 163 R CB 1.477 31.867 30.300 0.150 0.000 1.164 163 R HN 0.277 nan 8.270 nan 0.000 0.472 164 P HA -0.006 nan 4.420 nan 0.000 0.269 164 P C -0.246 176.876 177.300 -0.297 0.000 1.209 164 P CA -0.046 62.608 63.100 -0.743 0.000 0.776 164 P CB 1.295 32.258 31.700 -1.228 0.000 0.876 165 T N -0.889 113.506 114.554 -0.266 0.000 2.920 165 T HA 0.181 4.523 4.350 -0.013 0.000 0.292 165 T C 0.918 175.512 174.700 -0.177 0.000 1.093 165 T CA 0.030 62.053 62.100 -0.128 0.000 0.944 165 T CB -0.141 68.695 68.868 -0.054 0.000 1.605 165 T HN 0.140 nan 8.240 nan 0.000 0.590 166 D N 0.365 120.697 120.400 -0.113 0.000 2.117 166 D HA -0.005 4.628 4.640 -0.013 0.000 0.197 166 D C 0.755 176.971 176.300 -0.139 0.000 0.987 166 D CA 1.193 55.127 54.000 -0.110 0.000 0.829 166 D CB -0.040 40.723 40.800 -0.062 0.000 0.961 166 D HN 0.612 nan 8.370 nan 0.000 0.460 167 N N -0.286 118.345 118.700 -0.115 0.000 2.851 167 N HA 0.487 5.219 4.740 -0.013 0.000 0.248 167 N C -1.697 173.753 175.510 -0.101 0.000 1.221 167 N CA -0.303 52.693 53.050 -0.089 0.000 0.847 167 N CB 0.606 39.106 38.487 0.022 0.000 1.150 167 N HN 0.017 nan 8.380 nan 0.000 0.507 168 A N 2.807 125.506 122.820 -0.201 0.000 2.454 168 A HA 0.690 5.003 4.320 -0.013 0.000 0.302 168 A C -0.953 176.634 177.584 0.004 0.000 1.079 168 A CA -0.560 51.364 52.037 -0.189 0.000 0.731 168 A CB 1.291 20.016 19.000 -0.458 0.000 1.299 168 A HN 0.475 nan 8.150 nan 0.000 0.413 169 I N 1.105 121.690 120.570 0.025 0.000 2.474 169 I HA 0.395 4.558 4.170 -0.013 0.000 0.294 169 I C -1.176 174.839 176.117 -0.169 0.000 1.005 169 I CA -0.816 60.498 61.300 0.023 0.000 1.113 169 I CB 1.931 39.899 38.000 -0.053 0.000 1.289 169 I HN 0.551 nan 8.210 nan 0.000 0.436 170 L N 7.438 128.409 121.223 -0.420 0.000 2.305 170 L HA 0.573 4.906 4.340 -0.013 0.000 0.284 170 L C -0.777 175.876 176.870 -0.362 0.000 1.013 170 L CA -0.263 54.173 54.840 -0.673 0.000 0.819 170 L CB 1.391 42.750 42.059 -1.165 0.000 1.227 170 L HN 0.641 nan 8.230 nan 0.000 0.417 171 M N 6.387 125.808 119.600 -0.298 0.000 2.125 171 M HA 0.622 5.095 4.480 -0.013 0.000 0.321 171 M C -2.008 174.209 176.300 -0.138 0.000 0.983 171 M CA -0.238 54.961 55.300 -0.168 0.000 0.934 171 M CB 0.863 33.409 32.600 -0.091 0.000 1.542 171 M HN 0.608 nan 8.290 nan 0.000 0.424 172 L N 3.130 124.306 121.223 -0.077 0.000 2.371 172 L HA 0.471 4.803 4.340 -0.013 0.000 0.262 172 L C -1.199 175.736 176.870 0.109 0.000 1.006 172 L CA -0.980 53.857 54.840 -0.006 0.000 0.818 172 L CB 2.368 44.397 42.059 -0.050 0.000 1.354 172 L HN 0.680 nan 8.230 nan 0.000 0.415 173 H N 2.329 121.455 119.070 0.092 0.000 2.632 173 H HA 0.450 4.999 4.556 -0.012 0.000 0.258 173 H C -1.289 174.159 175.328 0.200 0.000 1.278 173 H CA -0.222 55.931 56.048 0.176 0.000 1.352 173 H CB 0.434 30.306 29.762 0.183 0.000 1.418 173 H HN 0.366 nan 8.280 nan 0.000 0.513 174 Q N 2.469 122.307 119.800 0.062 0.000 2.435 174 Q HA 0.340 4.672 4.340 -0.013 0.000 0.282 174 Q C -0.375 175.725 176.000 0.167 0.000 1.020 174 Q CA -0.892 54.932 55.803 0.035 0.000 0.820 174 Q CB 2.121 30.848 28.738 -0.019 0.000 1.436 174 Q HN 0.749 nan 8.270 nan 0.000 0.395 175 G N 0.246 109.162 108.800 0.194 0.000 2.353 175 G HA2 0.469 4.421 3.960 -0.013 0.000 0.284 175 G HA3 0.469 4.421 3.960 -0.013 0.000 0.284 175 G C -0.499 174.480 174.900 0.130 0.000 1.172 175 G CA -0.209 45.046 45.100 0.259 0.000 0.854 175 G HN 0.206 nan 8.290 nan 0.000 0.485 176 V N 3.890 123.844 119.914 0.066 0.000 2.394 176 V HA 0.256 4.369 4.120 -0.013 0.000 0.282 176 V C 1.686 177.617 176.094 -0.271 0.000 1.031 176 V CA -0.681 61.575 62.300 -0.073 0.000 0.881 176 V CB 1.310 33.122 31.823 -0.019 0.000 0.982 176 V HN 0.993 nan 8.190 nan 0.000 0.451 177 R N 3.184 123.367 120.500 -0.530 0.000 2.168 177 R HA -0.217 4.116 4.340 -0.013 0.000 0.242 177 R C 2.129 178.077 176.300 -0.587 0.000 1.123 177 R CA 2.618 58.093 56.100 -1.041 0.000 0.928 177 R CB -0.036 29.610 30.300 -1.091 0.000 0.873 177 R HN 0.905 nan 8.270 nan 0.000 0.434 178 E N -0.073 119.896 120.200 -0.384 0.000 2.097 178 E HA -0.186 4.156 4.350 -0.013 0.000 0.196 178 E C 2.161 178.623 176.600 -0.230 0.000 1.000 178 E CA 1.627 57.883 56.400 -0.241 0.000 0.804 178 E CB -0.613 29.003 29.700 -0.140 0.000 0.740 178 E HN 0.310 nan 8.360 nan 0.000 0.454 179 V N 2.419 122.172 119.914 -0.269 0.000 2.270 179 V HA -0.245 3.868 4.120 -0.013 0.000 0.245 179 V C 2.861 178.633 176.094 -0.537 0.000 1.043 179 V CA 2.120 64.130 62.300 -0.483 0.000 1.014 179 V CB -0.881 30.662 31.823 -0.467 0.000 0.645 179 V HN 0.408 nan 8.190 nan 0.000 0.447 180 S N 0.263 115.678 115.700 -0.475 0.000 2.382 180 S HA -0.248 4.214 4.470 -0.013 0.000 0.228 180 S C 1.759 176.183 174.600 -0.293 0.000 1.027 180 S CA 1.704 59.623 58.200 -0.469 0.000 0.991 180 S CB -0.553 62.317 63.200 -0.551 0.000 0.823 180 S HN 0.731 nan 8.310 nan 0.000 0.469 181 E N 1.780 121.829 120.200 -0.252 0.000 2.208 181 E HA 0.092 4.435 4.350 -0.013 0.000 0.193 181 E C 1.932 178.455 176.600 -0.128 0.000 0.988 181 E CA 0.749 57.055 56.400 -0.156 0.000 0.828 181 E CB -0.310 29.291 29.700 -0.164 0.000 0.763 181 E HN 0.729 nan 8.360 nan 0.000 0.478 182 A N 1.049 123.770 122.820 -0.166 0.000 2.258 182 A HA 0.003 4.315 4.320 -0.013 0.000 0.206 182 A C 1.246 178.771 177.584 -0.098 0.000 1.222 182 A CA 0.384 52.360 52.037 -0.102 0.000 0.822 182 A CB -0.117 18.841 19.000 -0.071 0.000 0.804 182 A HN 0.040 nan 8.150 nan 0.000 0.483 183 R N -2.251 118.178 120.500 -0.118 0.000 2.548 183 R HA 0.250 4.582 4.340 -0.013 0.000 0.449 183 R C 1.036 177.316 176.300 -0.033 0.000 0.928 183 R CA 0.391 56.446 56.100 -0.075 0.000 1.107 183 R CB 0.292 30.519 30.300 -0.122 0.000 1.557 183 R HN 0.563 nan 8.270 nan 0.000 0.584 184 G N 0.912 109.695 108.800 -0.028 0.000 2.196 184 G HA2 -0.308 3.644 3.960 -0.013 0.000 0.268 184 G HA3 -0.308 3.644 3.960 -0.013 0.000 0.268 184 G C 0.154 175.065 174.900 0.018 0.000 0.975 184 G CA 0.577 45.678 45.100 0.001 0.000 0.648 184 G HN 0.276 nan 8.290 nan 0.000 0.538 185 E N 1.094 121.292 120.200 -0.003 0.000 2.374 185 E HA 0.336 4.679 4.350 -0.013 0.000 0.260 185 E C 0.471 177.095 176.600 0.040 0.000 1.101 185 E CA 0.353 56.778 56.400 0.041 0.000 0.907 185 E CB 0.640 30.323 29.700 -0.028 0.000 1.014 185 E HN 0.628 nan 8.360 nan 0.000 0.427 186 D N 0.303 120.778 120.400 0.124 0.000 2.650 186 D HA 0.005 4.637 4.640 -0.013 0.000 0.265 186 D C -0.381 175.947 176.300 0.046 0.000 1.339 186 D CA -0.338 53.744 54.000 0.137 0.000 0.816 186 D CB -0.453 40.402 40.800 0.092 0.000 1.091 186 D HN 0.385 nan 8.370 nan 0.000 0.483 187 Y N 0.892 121.210 120.300 0.030 0.000 2.334 187 Y HA 0.639 5.181 4.550 -0.014 0.000 0.336 187 Y C -1.166 174.781 175.900 0.078 0.000 0.960 187 Y CA -1.536 56.519 58.100 -0.074 0.000 1.164 187 Y CB 0.787 39.231 38.460 -0.026 0.000 1.155 187 Y HN -0.073 nan 8.280 nan 0.000 0.478 188 F N 0.445 120.415 119.950 0.032 0.000 2.746 188 F HA 0.564 5.082 4.527 -0.014 0.000 0.311 188 F C -0.747 175.048 175.800 -0.008 0.000 1.135 188 F CA -1.274 56.705 58.000 -0.035 0.000 0.954 188 F CB 1.416 40.323 39.000 -0.156 0.000 1.276 188 F HN 0.272 nan 8.300 nan 0.000 0.440 189 E N 1.812 122.100 120.200 0.147 0.000 2.447 189 E HA 0.374 4.717 4.350 -0.013 0.000 0.204 189 E C 0.030 176.560 176.600 -0.116 0.000 0.977 189 E CA 0.716 57.123 56.400 0.012 0.000 0.950 189 E CB 1.002 30.682 29.700 -0.033 0.000 0.975 189 E HN 0.642 nan 8.360 nan 0.000 0.496 190 I N -4.230 116.292 120.570 -0.081 0.000 3.263 190 I HA 0.797 4.959 4.170 -0.013 0.000 0.314 190 I C -0.227 175.780 176.117 -0.183 0.000 1.269 190 I CA -1.600 59.570 61.300 -0.217 0.000 0.942 190 I CB 1.929 39.647 38.000 -0.471 0.000 1.305 190 I HN -0.107 nan 8.210 nan 0.000 0.474 191 G N 1.073 109.731 108.800 -0.236 0.000 2.511 191 G HA2 0.541 4.494 3.960 -0.013 0.000 0.318 191 G HA3 0.541 4.494 3.960 -0.013 0.000 0.318 191 G C 0.234 174.938 174.900 -0.326 0.000 1.210 191 G CA -0.973 43.953 45.100 -0.291 0.000 0.969 191 G HN 0.780 nan 8.290 nan 0.000 0.484 192 L N 0.755 121.758 121.223 -0.368 0.000 2.081 192 L HA -0.121 4.211 4.340 -0.013 0.000 0.212 192 L C 2.987 179.421 176.870 -0.726 0.000 1.080 192 L CA 1.578 56.056 54.840 -0.604 0.000 0.754 192 L CB -0.328 41.438 42.059 -0.489 0.000 0.893 192 L HN 0.720 nan 8.230 nan 0.000 0.433 193 G N -0.756 107.846 108.800 -0.329 0.000 2.501 193 G HA2 -0.235 3.717 3.960 -0.013 0.000 0.220 193 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.220 193 G C 1.072 175.914 174.900 -0.097 0.000 1.114 193 G CA 0.789 45.816 45.100 -0.123 0.000 0.757 193 G HN 0.384 nan 8.290 nan 0.000 0.559 194 D N -0.013 120.279 120.400 -0.180 0.000 2.323 194 D HA 0.057 4.690 4.640 -0.013 0.000 0.209 194 D C 1.181 177.444 176.300 -0.062 0.000 0.973 194 D CA 0.009 53.955 54.000 -0.090 0.000 0.874 194 D CB 0.285 41.012 40.800 -0.121 0.000 0.930 194 D HN 0.258 nan 8.370 nan 0.000 0.521 195 L N 3.208 124.291 121.223 -0.235 0.000 2.416 195 L HA 0.163 4.496 4.340 -0.013 0.000 0.272 195 L C -2.007 175.002 176.870 0.232 0.000 1.161 195 L CA -1.507 53.242 54.840 -0.151 0.000 0.845 195 L CB 0.260 41.925 42.059 -0.656 0.000 1.119 195 L HN -0.217 nan 8.230 nan 0.000 0.464 196 P HA 0.109 nan 4.420 nan 0.000 0.276 196 P C -0.733 176.916 177.300 0.582 0.000 1.230 196 P CA -0.303 63.067 63.100 0.450 0.000 0.776 196 P CB 0.793 32.797 31.700 0.506 0.000 0.888 197 E N 0.879 121.301 120.200 0.370 0.000 2.374 197 E HA 0.367 4.710 4.350 -0.013 0.000 0.260 197 E C 1.095 177.808 176.600 0.188 0.000 1.101 197 E CA 0.136 56.666 56.400 0.218 0.000 0.907 197 E CB 0.116 29.820 29.700 0.006 0.000 1.014 197 E HN 0.764 nan 8.360 nan 0.000 0.427 198 G N 0.825 109.680 108.800 0.093 0.000 2.218 198 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.216 198 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.216 198 G C -0.419 174.344 174.900 -0.229 0.000 0.994 198 G CA -0.449 44.605 45.100 -0.076 0.000 0.637 198 G HN 0.432 nan 8.290 nan 0.000 0.505 199 Y N 0.498 120.738 120.300 -0.099 0.000 2.304 199 Y HA 0.559 5.102 4.550 -0.013 0.000 0.327 199 Y C 1.912 177.591 175.900 -0.368 0.000 1.209 199 Y CA -0.178 57.721 58.100 -0.335 0.000 1.299 199 Y CB 0.922 38.999 38.460 -0.637 0.000 1.249 199 Y HN 0.013 nan 8.280 nan 0.000 0.519 200 L N 2.512 123.579 121.223 -0.261 0.000 2.478 200 L HA -0.002 4.331 4.340 -0.013 0.000 0.223 200 L C -0.669 176.176 176.870 -0.042 0.000 1.140 200 L CA 0.530 55.152 54.840 -0.363 0.000 0.842 200 L CB -0.104 41.349 42.059 -1.010 0.000 0.953 200 L HN 0.584 nan 8.230 nan 0.000 0.452 201 Y N -1.159 119.021 120.300 -0.200 0.000 2.465 201 Y HA 0.311 4.854 4.550 -0.013 0.000 0.323 201 Y C -1.595 174.129 175.900 -0.294 0.000 1.191 201 Y CA -1.368 56.709 58.100 -0.038 0.000 1.082 201 Y CB 0.976 39.624 38.460 0.312 0.000 1.334 201 Y HN -0.126 nan 8.280 nan 0.000 0.449 202 Y N 4.519 124.567 120.300 -0.419 0.000 2.478 202 Y HA 0.684 5.227 4.550 -0.012 0.000 0.329 202 Y C 0.160 175.702 175.900 -0.596 0.000 0.967 202 Y CA -0.726 57.140 58.100 -0.389 0.000 1.255 202 Y CB 1.482 39.783 38.460 -0.266 0.000 1.103 202 Y HN 0.736 nan 8.280 nan 0.000 0.497 203 A N 6.180 128.804 122.820 -0.328 0.000 2.506 203 A HA 0.603 4.915 4.320 -0.013 0.000 0.320 203 A C -0.456 177.055 177.584 -0.121 0.000 1.424 203 A CA -0.384 51.444 52.037 -0.348 0.000 1.044 203 A CB -0.430 18.311 19.000 -0.431 0.000 1.140 203 A HN 0.798 nan 8.150 nan 0.000 0.538 204 L N 1.957 123.142 121.223 -0.063 0.000 2.358 204 L HA 0.890 5.222 4.340 -0.013 0.000 0.268 204 L C 0.736 177.615 176.870 0.015 0.000 1.032 204 L CA -0.733 53.973 54.840 -0.223 0.000 0.805 204 L CB 1.910 43.430 42.059 -0.898 0.000 1.253 204 L HN 0.673 nan 8.230 nan 0.000 0.452 205 G N -1.894 106.962 108.800 0.093 0.000 2.690 205 G HA2 0.532 4.484 3.960 -0.013 0.000 0.291 205 G HA3 0.532 4.484 3.960 -0.013 0.000 0.291 205 G C -0.773 174.175 174.900 0.080 0.000 1.403 205 G CA 0.059 45.330 45.100 0.285 0.000 0.864 205 G HN 0.812 nan 8.290 nan 0.000 0.480 206 H N -1.178 117.812 119.070 -0.134 0.000 4.606 206 H HA -0.175 4.373 4.556 -0.012 0.000 0.094 206 H C 0.054 175.312 175.328 -0.117 0.000 0.624 206 H CA 0.602 56.441 56.048 -0.349 0.000 0.955 206 H CB -1.503 27.951 29.762 -0.514 0.000 0.408 206 H HN 0.472 nan 8.280 nan 0.000 0.800 207 I N 2.847 123.319 120.570 -0.163 0.000 2.416 207 I HA 0.078 4.240 4.170 -0.013 0.000 0.288 207 I C 1.320 177.371 176.117 -0.110 0.000 1.051 207 I CA 0.283 61.348 61.300 -0.391 0.000 1.375 207 I CB 0.788 38.251 38.000 -0.896 0.000 1.407 207 I HN 0.469 nan 8.210 nan 0.000 0.516 208 H N 4.732 123.647 119.070 -0.258 0.000 2.502 208 H HA 0.081 4.629 4.556 -0.013 0.000 0.283 208 H C 0.173 175.452 175.328 -0.082 0.000 1.015 208 H CA 0.356 56.294 56.048 -0.183 0.000 1.298 208 H CB 0.316 29.895 29.762 -0.305 0.000 1.411 208 H HN 0.424 nan 8.280 nan 0.000 0.556 209 K N 2.541 122.956 120.400 0.024 0.000 2.248 209 K HA 0.120 4.432 4.320 -0.013 0.000 0.281 209 K C 0.041 176.665 176.600 0.041 0.000 1.054 209 K CA -0.541 55.747 56.287 0.002 0.000 0.903 209 K CB 1.476 33.950 32.500 -0.043 0.000 1.077 209 K HN 0.314 nan 8.250 nan 0.000 0.474 210 R N 1.906 122.453 120.500 0.078 0.000 2.817 210 R HA -0.025 4.308 4.340 -0.013 0.000 0.264 210 R C -0.844 175.601 176.300 0.242 0.000 1.009 210 R CA 0.279 56.485 56.100 0.177 0.000 1.133 210 R CB 0.216 30.585 30.300 0.115 0.000 1.013 210 R HN 0.622 nan 8.270 nan 0.000 0.453 211 Y N -0.798 119.577 120.300 0.126 0.000 2.521 211 Y HA 0.216 4.757 4.550 -0.014 0.000 0.326 211 Y C -1.757 174.200 175.900 0.095 0.000 1.176 211 Y CA -0.895 57.256 58.100 0.084 0.000 1.079 211 Y CB 2.014 40.512 38.460 0.064 0.000 1.341 211 Y HN 0.921 nan 8.280 nan 0.000 0.456 212 E N 3.903 123.924 120.200 -0.298 0.000 2.241 212 E HA 0.565 4.907 4.350 -0.013 0.000 0.263 212 E C -1.564 174.827 176.600 -0.350 0.000 0.882 212 E CA -0.351 55.914 56.400 -0.225 0.000 0.769 212 E CB 2.032 31.651 29.700 -0.135 0.000 1.185 212 E HN 0.725 nan 8.360 nan 0.000 0.415 213 T N 1.583 116.042 114.554 -0.159 0.000 2.604 213 T HA 0.677 5.019 4.350 -0.013 0.000 0.267 213 T C -1.290 173.400 174.700 -0.017 0.000 0.923 213 T CA -0.106 61.936 62.100 -0.097 0.000 1.077 213 T CB 1.313 70.198 68.868 0.027 0.000 1.392 213 T HN 0.544 nan 8.240 nan 0.000 0.531 214 S N 0.211 115.926 115.700 0.024 0.000 2.556 214 S HA 0.724 5.187 4.470 -0.013 0.000 0.271 214 S C -2.021 172.654 174.600 0.125 0.000 1.135 214 S CA -0.758 57.486 58.200 0.072 0.000 0.858 214 S CB 1.758 64.995 63.200 0.062 0.000 1.114 214 S HN 0.787 nan 8.310 nan 0.000 0.468 215 Y N 1.860 122.146 120.300 -0.023 0.000 2.470 215 Y HA 0.521 5.063 4.550 -0.013 0.000 0.341 215 Y C 0.344 176.274 175.900 0.049 0.000 1.021 215 Y CA 0.020 58.072 58.100 -0.080 0.000 1.025 215 Y CB 1.933 40.188 38.460 -0.342 0.000 1.266 215 Y HN 1.826 nan 8.280 nan 0.000 0.448 216 S N 2.885 118.290 115.700 -0.492 0.000 3.410 216 S HA -0.154 4.309 4.470 -0.013 0.000 0.369 216 S C 1.054 175.600 174.600 -0.091 0.000 0.961 216 S CA 1.746 59.737 58.200 -0.348 0.000 1.248 216 S CB -2.098 60.831 63.200 -0.452 0.000 0.914 216 S HN 2.633 nan 8.310 nan 0.000 0.497 217 G N -0.981 107.795 108.800 -0.040 0.000 2.220 217 G HA2 -0.269 3.684 3.960 -0.013 0.000 0.269 217 G HA3 -0.269 3.684 3.960 -0.013 0.000 0.269 217 G C 0.228 175.162 174.900 0.056 0.000 0.977 217 G CA 0.415 45.517 45.100 0.005 0.000 0.634 217 G HN 1.692 nan 8.290 nan 0.000 0.539 218 S N 1.222 116.996 115.700 0.125 0.000 2.568 218 S HA 0.690 5.153 4.470 -0.013 0.000 0.302 218 S C -2.605 172.130 174.600 0.225 0.000 1.082 218 S CA -1.148 57.160 58.200 0.180 0.000 1.009 218 S CB 2.600 65.908 63.200 0.180 0.000 1.069 218 S HN 0.122 nan 8.310 nan 0.000 0.500 219 P HA 0.218 nan 4.420 nan 0.000 0.269 219 P C -1.300 176.000 177.300 -0.001 0.000 1.209 219 P CA -0.279 62.897 63.100 0.127 0.000 0.776 219 P CB 0.411 32.252 31.700 0.234 0.000 0.876 220 V N 4.306 124.192 119.914 -0.047 0.000 2.376 220 V HA 0.308 4.420 4.120 -0.013 0.000 0.287 220 V C -0.110 175.890 176.094 -0.157 0.000 1.015 220 V CA -0.466 61.768 62.300 -0.110 0.000 0.834 220 V CB 1.809 33.589 31.823 -0.071 0.000 1.001 220 V HN 0.223 nan 8.190 nan 0.000 0.428 221 V N 5.165 124.922 119.914 -0.261 0.000 2.656 221 V HA 0.507 4.619 4.120 -0.013 0.000 0.307 221 V C -1.259 174.767 176.094 -0.114 0.000 1.051 221 V CA -0.819 61.375 62.300 -0.176 0.000 0.893 221 V CB 2.234 33.895 31.823 -0.269 0.000 0.999 221 V HN 0.742 nan 8.190 nan 0.000 0.426 222 Y N 5.888 126.208 120.300 0.033 0.000 2.356 222 Y HA 0.385 4.928 4.550 -0.012 0.000 0.334 222 Y C -1.480 174.472 175.900 0.088 0.000 0.958 222 Y CA -1.877 56.269 58.100 0.076 0.000 1.196 222 Y CB 2.368 40.890 38.460 0.104 0.000 1.137 222 Y HN 0.474 nan 8.280 nan 0.000 0.485 223 P HA 0.060 nan 4.420 nan 0.000 0.233 223 P C 0.563 178.050 177.300 0.312 0.000 1.167 223 P CA 1.235 64.528 63.100 0.322 0.000 0.770 223 P CB 0.623 32.408 31.700 0.143 0.000 0.837 224 G N 0.730 109.683 108.800 0.255 0.000 2.814 224 G HA2 -0.134 3.818 3.960 -0.013 0.000 0.677 224 G HA3 -0.134 3.818 3.960 -0.013 0.000 0.677 224 G C -0.088 174.877 174.900 0.108 0.000 1.429 224 G CA -0.235 44.970 45.100 0.175 0.000 0.868 224 G HN 0.460 nan 8.290 nan 0.000 0.553 225 S N -0.767 114.921 115.700 -0.019 0.000 2.600 225 S HA 0.537 4.999 4.470 -0.013 0.000 0.265 225 S C 1.704 176.284 174.600 -0.034 0.000 1.325 225 S CA 0.041 58.184 58.200 -0.095 0.000 1.002 225 S CB 1.286 64.308 63.200 -0.296 0.000 0.921 225 S HN 0.981 nan 8.310 nan 0.000 0.554 226 L N -0.414 120.774 121.223 -0.058 0.000 2.307 226 L HA 0.250 4.582 4.340 -0.013 0.000 0.211 226 L C 0.972 177.712 176.870 -0.217 0.000 1.099 226 L CA 0.757 55.553 54.840 -0.075 0.000 0.816 226 L CB -0.185 41.842 42.059 -0.053 0.000 0.952 226 L HN 0.628 nan 8.230 nan 0.000 0.455 227 E N 0.530 120.482 120.200 -0.412 0.000 2.207 227 E HA 0.310 4.652 4.350 -0.013 0.000 0.270 227 E C -0.506 175.812 176.600 -0.471 0.000 0.927 227 E CA -0.660 55.364 56.400 -0.626 0.000 0.799 227 E CB 1.566 30.437 29.700 -1.381 0.000 1.172 227 E HN 0.081 nan 8.360 nan 0.000 0.404 228 R N 1.681 121.834 120.500 -0.578 0.000 2.502 228 R HA -0.076 4.256 4.340 -0.013 0.000 0.292 228 R C 1.125 177.136 176.300 -0.482 0.000 0.998 228 R CA 0.201 55.899 56.100 -0.670 0.000 1.056 228 R CB 0.849 30.358 30.300 -1.317 0.000 0.939 228 R HN 0.642 nan 8.270 nan 0.000 0.411 229 W N 3.670 124.776 121.300 -0.324 0.000 2.441 229 W HA -0.124 4.527 4.660 -0.014 0.000 0.302 229 W C -0.111 176.403 176.519 -0.009 0.000 1.191 229 W CA 1.698 58.992 57.345 -0.085 0.000 1.327 229 W CB 0.355 29.863 29.460 0.080 0.000 1.128 229 W HN 0.704 nan 8.180 nan 0.000 0.522 230 D N -3.509 116.915 120.400 0.039 0.000 2.838 230 D HA 0.099 4.732 4.640 -0.013 0.000 0.334 230 D C 0.038 176.482 176.300 0.240 0.000 1.315 230 D CA -0.726 53.356 54.000 0.136 0.000 0.917 230 D CB -0.363 40.557 40.800 0.199 0.000 1.435 230 D HN -0.165 nan 8.370 nan 0.000 0.517 231 F N 0.100 120.352 119.950 0.503 0.000 2.699 231 F HA 0.241 4.760 4.527 -0.013 0.000 0.298 231 F C 2.360 178.423 175.800 0.439 0.000 1.154 231 F CA 0.941 59.231 58.000 0.483 0.000 1.457 231 F CB 0.129 39.334 39.000 0.341 0.000 1.106 231 F HN 0.549 nan 8.300 nan 0.000 0.585 232 G N -1.309 107.759 108.800 0.447 0.000 2.511 232 G HA2 -0.190 3.762 3.960 -0.013 0.000 0.217 232 G HA3 -0.190 3.762 3.960 -0.013 0.000 0.217 232 G C 0.829 175.797 174.900 0.114 0.000 1.133 232 G CA 0.343 45.654 45.100 0.352 0.000 0.792 232 G HN 0.171 nan 8.290 nan 0.000 0.539 233 D N 0.245 120.697 120.400 0.086 0.000 2.881 233 D HA 0.139 4.772 4.640 -0.013 0.000 0.240 233 D C 0.215 176.424 176.300 -0.151 0.000 1.249 233 D CA -1.038 52.892 54.000 -0.116 0.000 0.839 233 D CB -0.680 40.088 40.800 -0.053 0.000 1.042 233 D HN 0.419 nan 8.370 nan 0.000 0.475 234 Y N -1.187 119.189 120.300 0.127 0.000 2.457 234 Y HA 0.186 4.730 4.550 -0.010 0.000 0.341 234 Y C 1.579 177.527 175.900 0.080 0.000 1.240 234 Y CA -0.578 57.620 58.100 0.163 0.000 1.437 234 Y CB 0.502 39.073 38.460 0.186 0.000 1.328 234 Y HN -0.033 nan 8.280 nan 0.000 0.588 235 E N 0.812 121.181 120.200 0.283 0.000 2.122 235 E HA 0.125 4.468 4.350 -0.013 0.000 0.190 235 E C -0.790 175.963 176.600 0.255 0.000 0.977 235 E CA 0.761 57.279 56.400 0.197 0.000 0.820 235 E CB 0.347 30.154 29.700 0.178 0.000 0.770 235 E HN 0.538 nan 8.360 nan 0.000 0.462 236 V N 0.524 120.567 119.914 0.214 0.000 2.932 236 V HA 0.360 4.473 4.120 -0.013 0.000 0.307 236 V C -0.848 174.993 176.094 -0.421 0.000 1.147 236 V CA -0.965 61.222 62.300 -0.188 0.000 0.951 236 V CB 1.886 33.373 31.823 -0.559 0.000 1.031 236 V HN 0.099 nan 8.190 nan 0.000 0.426 237 R N 2.453 122.499 120.500 -0.756 0.000 2.393 237 R HA 0.616 4.949 4.340 -0.013 0.000 0.315 237 R C -1.975 173.994 176.300 -0.552 0.000 0.952 237 R CA -0.476 55.147 56.100 -0.796 0.000 0.842 237 R CB 1.226 30.846 30.300 -1.133 0.000 1.163 237 R HN 0.746 nan 8.270 nan 0.000 0.450 238 Y N 2.105 122.294 120.300 -0.186 0.000 2.331 238 Y HA 0.272 4.810 4.550 -0.018 0.000 0.338 238 Y C -0.091 175.896 175.900 0.144 0.000 0.992 238 Y CA -0.654 57.408 58.100 -0.062 0.000 1.121 238 Y CB 2.062 40.339 38.460 -0.305 0.000 1.184 238 Y HN 0.561 nan 8.280 nan 0.000 0.469 239 E N 4.470 124.950 120.200 0.468 0.000 2.218 239 E HA 0.091 4.433 4.350 -0.013 0.000 0.263 239 E C -1.410 175.464 176.600 0.458 0.000 0.879 239 E CA -0.777 55.873 56.400 0.416 0.000 0.762 239 E CB 0.999 30.818 29.700 0.199 0.000 1.166 239 E HN 0.742 nan 8.360 nan 0.000 0.415 240 W N 6.713 128.125 121.300 0.187 0.000 2.469 240 W HA 0.023 4.695 4.660 0.020 0.000 0.321 240 W C -0.144 176.308 176.519 -0.110 0.000 1.415 240 W CA 0.084 57.294 57.345 -0.224 0.000 1.308 240 W CB 0.762 30.080 29.460 -0.236 0.000 1.368 240 W HN 0.767 nan 8.180 nan 0.000 0.546 241 D N 2.808 122.731 120.400 -0.795 0.000 2.379 241 D HA 0.160 4.792 4.640 -0.013 0.000 0.208 241 D C 1.458 177.315 176.300 -0.738 0.000 1.065 241 D CA 0.808 54.468 54.000 -0.568 0.000 0.848 241 D CB 0.416 41.001 40.800 -0.359 0.000 0.949 241 D HN 0.612 nan 8.370 nan 0.000 0.509 242 G N -0.211 107.711 108.800 -1.465 0.000 2.480 242 G HA2 -0.175 3.777 3.960 -0.013 0.000 0.193 242 G HA3 -0.175 3.777 3.960 -0.013 0.000 0.193 242 G C 0.713 175.166 174.900 -0.745 0.000 1.004 242 G CA 0.160 44.761 45.100 -0.831 0.000 0.696 242 G HN 0.259 nan 8.290 nan 0.000 0.478 243 I N 0.018 119.988 120.570 -1.001 0.000 4.866 243 I HA 0.450 4.612 4.170 -0.013 0.000 0.325 243 I C 0.339 176.091 176.117 -0.608 0.000 1.240 243 I CA 0.729 61.704 61.300 -0.541 0.000 1.355 243 I CB 0.981 38.821 38.000 -0.268 0.000 1.395 243 I HN 0.220 nan 8.210 nan 0.000 0.479 244 K N 0.029 119.921 120.400 -0.848 0.000 2.469 244 K HA 0.525 4.837 4.320 -0.013 0.000 0.268 244 K C -1.621 174.683 176.600 -0.493 0.000 1.027 244 K CA -0.637 55.382 56.287 -0.446 0.000 0.893 244 K CB 1.728 34.126 32.500 -0.170 0.000 1.460 244 K HN -0.194 nan 8.250 nan 0.000 0.449 245 F N 2.533 122.505 119.950 0.037 0.000 2.385 245 F HA 0.293 4.814 4.527 -0.009 0.000 0.360 245 F C 0.056 175.926 175.800 0.116 0.000 1.122 245 F CA -0.617 57.463 58.000 0.132 0.000 1.090 245 F CB 1.375 40.455 39.000 0.133 0.000 1.150 245 F HN 0.304 nan 8.300 nan 0.000 0.472 246 K N 3.757 124.304 120.400 0.245 0.000 2.316 246 K HA 0.280 4.593 4.320 -0.013 0.000 0.289 246 K C -0.740 175.975 176.600 0.192 0.000 1.070 246 K CA -0.451 55.936 56.287 0.166 0.000 0.928 246 K CB 0.658 33.205 32.500 0.078 0.000 1.039 246 K HN 0.572 nan 8.250 nan 0.000 0.480 247 E N 3.603 123.901 120.200 0.163 0.000 2.283 247 E HA 0.162 4.505 4.350 -0.013 0.000 0.278 247 E C -0.598 175.919 176.600 -0.138 0.000 1.027 247 E CA -0.726 55.658 56.400 -0.027 0.000 0.843 247 E CB 1.387 31.071 29.700 -0.028 0.000 1.062 247 E HN 0.452 nan 8.360 nan 0.000 0.401 248 R N 3.230 123.543 120.500 -0.311 0.000 2.513 248 R HA 0.236 4.569 4.340 -0.013 0.000 0.301 248 R C -1.462 174.702 176.300 -0.227 0.000 0.968 248 R CA -0.613 55.399 56.100 -0.146 0.000 0.872 248 R CB 0.877 31.151 30.300 -0.043 0.000 1.177 248 R HN 0.517 nan 8.270 nan 0.000 0.444 249 Y N 1.064 121.442 120.300 0.130 0.000 2.320 249 Y HA 0.428 4.970 4.550 -0.013 0.000 0.324 249 Y C 1.237 177.257 175.900 0.199 0.000 1.190 249 Y CA 0.220 58.416 58.100 0.160 0.000 1.215 249 Y CB 1.635 40.140 38.460 0.075 0.000 1.221 249 Y HN 0.718 nan 8.280 nan 0.000 0.486 250 G N 0.762 109.714 108.800 0.253 0.000 2.531 250 G HA2 0.489 4.441 3.960 -0.013 0.000 0.281 250 G HA3 0.489 4.441 3.960 -0.013 0.000 0.281 250 G C -0.561 174.318 174.900 -0.035 0.000 1.382 250 G CA -0.673 44.355 45.100 -0.120 0.000 1.045 250 G HN 0.672 nan 8.290 nan 0.000 0.533 251 V N -1.348 118.495 119.914 -0.119 0.000 2.785 251 V HA 0.403 4.515 4.120 -0.013 0.000 0.300 251 V C 0.194 176.239 176.094 -0.081 0.000 1.062 251 V CA -1.469 60.772 62.300 -0.098 0.000 1.029 251 V CB 1.071 32.823 31.823 -0.118 0.000 1.024 251 V HN 0.541 nan 8.190 nan 0.000 0.477 252 N N 2.180 120.820 118.700 -0.101 0.000 2.399 252 N HA 0.271 5.003 4.740 -0.013 0.000 0.250 252 N C -0.364 175.182 175.510 0.060 0.000 1.272 252 N CA -0.214 52.839 53.050 0.005 0.000 0.928 252 N CB 0.498 39.050 38.487 0.108 0.000 1.158 252 N HN 0.669 nan 8.380 nan 0.000 0.463 253 K N 0.428 120.925 120.400 0.162 0.000 2.207 253 K HA 0.689 5.002 4.320 -0.013 0.000 0.255 253 K C 0.291 177.057 176.600 0.276 0.000 0.941 253 K CA -0.715 55.669 56.287 0.161 0.000 0.825 253 K CB 1.928 34.427 32.500 -0.002 0.000 1.119 253 K HN 0.806 nan 8.250 nan 0.000 0.430 254 G N 1.498 110.463 108.800 0.275 0.000 2.441 254 G HA2 0.260 4.212 3.960 -0.013 0.000 0.222 254 G HA3 0.260 4.212 3.960 -0.013 0.000 0.222 254 G C -1.695 173.352 174.900 0.244 0.000 1.254 254 G CA -0.587 44.573 45.100 0.100 0.000 0.959 254 G HN 0.520 nan 8.290 nan 0.000 0.474 255 F N -1.983 117.814 119.950 -0.254 0.000 2.869 255 F HA 0.885 5.404 4.527 -0.013 0.000 0.325 255 F C -1.799 173.862 175.800 -0.231 0.000 1.184 255 F CA -1.898 56.060 58.000 -0.069 0.000 0.951 255 F CB 1.088 40.090 39.000 0.002 0.000 1.421 255 F HN 0.531 nan 8.300 nan 0.000 0.501 256 Y N 1.448 121.743 120.300 -0.009 0.000 2.446 256 Y HA 0.691 5.233 4.550 -0.013 0.000 0.338 256 Y C -0.338 175.471 175.900 -0.151 0.000 1.055 256 Y CA -1.048 56.970 58.100 -0.137 0.000 1.101 256 Y CB 1.946 40.458 38.460 0.088 0.000 1.221 256 Y HN 0.411 nan 8.280 nan 0.000 0.460 257 I N 3.568 124.050 120.570 -0.146 0.000 2.389 257 I HA 0.400 4.563 4.170 -0.013 0.000 0.288 257 I C -1.210 174.733 176.117 -0.290 0.000 0.999 257 I CA -0.919 60.261 61.300 -0.200 0.000 1.129 257 I CB 1.446 39.306 38.000 -0.233 0.000 1.288 257 I HN 0.241 nan 8.210 nan 0.000 0.444 258 V N 5.911 125.460 119.914 -0.608 0.000 2.384 258 V HA 0.409 4.522 4.120 -0.013 0.000 0.287 258 V C -0.255 175.375 176.094 -0.772 0.000 1.020 258 V CA -0.612 61.201 62.300 -0.813 0.000 0.850 258 V CB 1.716 32.621 31.823 -1.529 0.000 0.987 258 V HN 0.715 nan 8.190 nan 0.000 0.436 259 E N 3.083 123.002 120.200 -0.468 0.000 2.234 259 E HA 0.410 4.753 4.350 -0.013 0.000 0.266 259 E C -0.931 175.505 176.600 -0.274 0.000 0.877 259 E CA -0.533 55.654 56.400 -0.356 0.000 0.758 259 E CB 1.211 30.776 29.700 -0.224 0.000 1.170 259 E HN 0.748 nan 8.360 nan 0.000 0.415 260 D N 3.986 124.209 120.400 -0.296 0.000 2.772 260 D HA -0.239 4.393 4.640 -0.013 0.000 0.233 260 D C -0.319 175.993 176.300 0.020 0.000 1.143 260 D CA 1.354 55.283 54.000 -0.118 0.000 0.700 260 D CB -1.601 39.198 40.800 -0.002 0.000 1.076 260 D HN 0.677 nan 8.370 nan 0.000 0.430 261 F N -2.580 117.323 119.950 -0.078 0.000 3.069 261 F HA -0.306 4.213 4.527 -0.013 0.000 0.285 261 F C 1.118 176.882 175.800 -0.059 0.000 0.827 261 F CA 1.309 59.260 58.000 -0.082 0.000 1.108 261 F CB -1.424 37.606 39.000 0.050 0.000 1.252 261 F HN 0.120 nan 8.300 nan 0.000 0.483 262 K N 2.500 122.884 120.400 -0.027 0.000 2.334 262 K HA 0.309 4.622 4.320 -0.013 0.000 0.265 262 K C -2.371 174.196 176.600 -0.056 0.000 1.039 262 K CA -1.928 54.365 56.287 0.010 0.000 0.920 262 K CB 1.191 33.691 32.500 0.001 0.000 1.160 262 K HN -0.173 nan 8.250 nan 0.000 0.451 263 P HA 0.112 nan 4.420 nan 0.000 0.275 263 P C -1.172 176.238 177.300 0.183 0.000 1.227 263 P CA -0.327 62.828 63.100 0.092 0.000 0.781 263 P CB 0.962 32.748 31.700 0.143 0.000 0.906 264 R N 3.431 124.054 120.500 0.204 0.000 2.502 264 R HA 0.327 4.659 4.340 -0.013 0.000 0.300 264 R C -1.191 175.101 176.300 -0.014 0.000 0.984 264 R CA -0.908 55.248 56.100 0.094 0.000 0.882 264 R CB 0.906 31.172 30.300 -0.056 0.000 1.180 264 R HN 0.362 nan 8.270 nan 0.000 0.444 265 F N 4.662 124.433 119.950 -0.298 0.000 2.484 265 F HA 0.236 4.757 4.527 -0.011 0.000 0.360 265 F C -0.628 174.849 175.800 -0.538 0.000 1.101 265 F CA 0.073 57.629 58.000 -0.741 0.000 1.251 265 F CB 0.909 39.525 39.000 -0.640 0.000 1.132 265 F HN 0.124 nan 8.300 nan 0.000 0.570 266 V N 6.743 125.714 119.914 -1.572 0.000 2.349 266 V HA 0.189 4.301 4.120 -0.013 0.000 0.284 266 V C -0.139 175.106 176.094 -1.415 0.000 1.014 266 V CA -0.928 60.633 62.300 -1.233 0.000 0.826 266 V CB 1.103 32.227 31.823 -1.165 0.000 1.009 266 V HN 0.774 nan 8.190 nan 0.000 0.431 267 E N 4.802 124.397 120.200 -1.008 0.000 2.366 267 E HA 0.504 4.846 4.350 -0.013 0.000 0.266 267 E C -1.097 175.343 176.600 -0.266 0.000 1.051 267 E CA -0.357 55.704 56.400 -0.565 0.000 0.884 267 E CB 1.005 30.629 29.700 -0.127 0.000 1.006 267 E HN 0.625 nan 8.360 nan 0.000 0.417 268 I N 4.164 124.658 120.570 -0.127 0.000 2.478 268 I HA 0.163 4.326 4.170 -0.013 0.000 0.287 268 I C -0.645 175.451 176.117 -0.035 0.000 1.042 268 I CA -1.177 60.089 61.300 -0.057 0.000 1.067 268 I CB 1.823 39.816 38.000 -0.011 0.000 1.233 268 I HN 0.484 nan 8.210 nan 0.000 0.431 269 K N 5.698 126.080 120.400 -0.031 0.000 2.484 269 K HA 0.419 4.731 4.320 -0.013 0.000 0.280 269 K C -1.006 175.573 176.600 -0.035 0.000 1.013 269 K CA -0.093 56.182 56.287 -0.020 0.000 1.029 269 K CB 0.984 33.477 32.500 -0.012 0.000 0.902 269 K HN 0.344 nan 8.250 nan 0.000 0.481 270 V N 2.757 122.647 119.914 -0.040 0.000 3.114 270 V HA 0.337 4.450 4.120 -0.013 0.000 0.308 270 V C -0.429 175.634 176.094 -0.051 0.000 1.168 270 V CA -1.328 60.926 62.300 -0.076 0.000 1.015 270 V CB 2.030 33.772 31.823 -0.135 0.000 1.050 270 V HN 0.950 nan 8.190 nan 0.000 0.433 271 R N 4.028 124.491 120.500 -0.063 0.000 2.523 271 R HA 0.067 4.400 4.340 -0.013 0.000 0.281 271 R C -2.271 174.078 176.300 0.082 0.000 0.969 271 R CA -0.586 55.510 56.100 -0.006 0.000 1.093 271 R CB 0.571 30.828 30.300 -0.071 0.000 0.917 271 R HN 0.437 nan 8.270 nan 0.000 0.408 272 P HA 0.105 nan 4.420 nan 0.000 0.279 272 P C -1.156 176.430 177.300 0.476 0.000 1.239 272 P CA -0.030 63.219 63.100 0.249 0.000 0.789 272 P CB 0.601 32.418 31.700 0.196 0.000 0.933 273 F N 2.778 122.801 119.950 0.122 0.000 2.449 273 F HA 0.382 4.901 4.527 -0.014 0.000 0.342 273 F C 0.402 176.388 175.800 0.311 0.000 1.127 273 F CA -1.146 56.989 58.000 0.225 0.000 0.975 273 F CB 1.203 40.238 39.000 0.058 0.000 1.146 273 F HN 0.087 nan 8.300 nan 0.000 0.444 274 I N 2.944 123.800 120.570 0.476 0.000 2.378 274 I HA 0.255 4.417 4.170 -0.013 0.000 0.291 274 I C -0.497 175.777 176.117 0.262 0.000 0.992 274 I CA -0.621 60.852 61.300 0.288 0.000 1.154 274 I CB 1.500 39.625 38.000 0.208 0.000 1.315 274 I HN 0.386 nan 8.210 nan 0.000 0.448 275 D N 5.630 126.110 120.400 0.133 0.000 2.217 275 D HA 0.597 5.229 4.640 -0.013 0.000 0.243 275 D C -0.974 175.289 176.300 -0.062 0.000 1.054 275 D CA -0.171 53.850 54.000 0.034 0.000 0.838 275 D CB 1.886 42.686 40.800 -0.001 0.000 1.162 275 D HN 0.192 nan 8.370 nan 0.000 0.472 276 V N 3.578 123.463 119.914 -0.048 0.000 2.638 276 V HA 0.462 4.574 4.120 -0.013 0.000 0.306 276 V C -0.259 175.870 176.094 0.058 0.000 1.052 276 V CA -0.912 61.396 62.300 0.013 0.000 0.885 276 V CB 1.967 33.776 31.823 -0.023 0.000 0.999 276 V HN 0.402 nan 8.190 nan 0.000 0.424 277 K N 4.740 125.235 120.400 0.159 0.000 2.292 277 K HA 0.857 5.170 4.320 -0.013 0.000 0.257 277 K C -1.352 175.427 176.600 0.299 0.000 0.940 277 K CA -0.414 55.992 56.287 0.198 0.000 0.811 277 K CB 2.162 34.771 32.500 0.182 0.000 1.120 277 K HN 0.582 nan 8.250 nan 0.000 0.428 278 I N 2.889 123.605 120.570 0.242 0.000 2.722 278 I HA 0.305 4.467 4.170 -0.013 0.000 0.292 278 I C -1.178 175.030 176.117 0.152 0.000 1.267 278 I CA -0.891 60.548 61.300 0.231 0.000 1.036 278 I CB 2.251 40.313 38.000 0.104 0.000 1.281 278 I HN 0.561 nan 8.210 nan 0.000 0.423 279 K N 3.933 124.442 120.400 0.181 0.000 2.508 279 K HA 0.972 5.284 4.320 -0.013 0.000 0.260 279 K C -0.508 176.150 176.600 0.097 0.000 0.949 279 K CA -0.712 55.621 56.287 0.077 0.000 0.834 279 K CB 3.144 35.752 32.500 0.179 0.000 1.365 279 K HN 0.898 nan 8.250 nan 0.000 0.437 280 G N 0.538 109.359 108.800 0.036 0.000 2.302 280 G HA2 0.064 4.016 3.960 -0.013 0.000 0.264 280 G HA3 0.064 4.016 3.960 -0.013 0.000 0.264 280 G C -1.069 173.863 174.900 0.053 0.000 1.335 280 G CA -0.401 44.736 45.100 0.062 0.000 0.982 280 G HN 1.058 nan 8.290 nan 0.000 0.473 281 S N -0.538 115.178 115.700 0.028 0.000 2.603 281 S HA 0.440 4.902 4.470 -0.013 0.000 0.268 281 S C 1.222 175.782 174.600 -0.066 0.000 1.317 281 S CA 0.914 59.108 58.200 -0.011 0.000 1.012 281 S CB 1.845 65.025 63.200 -0.033 0.000 0.926 281 S HN 1.056 nan 8.310 nan 0.000 0.539 282 E N 1.111 121.195 120.200 -0.193 0.000 2.058 282 E HA -0.248 4.094 4.350 -0.013 0.000 0.194 282 E C 1.756 178.168 176.600 -0.314 0.000 0.997 282 E CA 1.733 57.846 56.400 -0.478 0.000 0.801 282 E CB -0.194 28.971 29.700 -0.892 0.000 0.746 282 E HN 0.824 nan 8.360 nan 0.000 0.450 283 E N 0.651 120.719 120.200 -0.221 0.000 2.110 283 E HA -0.244 4.098 4.350 -0.013 0.000 0.193 283 E C 1.954 178.476 176.600 -0.129 0.000 0.988 283 E CA 1.352 57.656 56.400 -0.159 0.000 0.804 283 E CB -0.410 29.221 29.700 -0.115 0.000 0.745 283 E HN 0.304 nan 8.360 nan 0.000 0.458 284 E N 1.472 121.613 120.200 -0.098 0.000 2.047 284 E HA -0.089 4.254 4.350 -0.013 0.000 0.191 284 E C 2.171 178.651 176.600 -0.201 0.000 0.987 284 E CA 0.975 57.330 56.400 -0.075 0.000 0.799 284 E CB -0.354 29.355 29.700 0.015 0.000 0.752 284 E HN 0.338 nan 8.360 nan 0.000 0.449 285 I N 0.369 120.838 120.570 -0.169 0.000 2.264 285 I HA -0.270 3.892 4.170 -0.013 0.000 0.248 285 I C 2.718 178.703 176.117 -0.219 0.000 1.111 285 I CA 1.349 62.534 61.300 -0.192 0.000 1.382 285 I CB -0.339 37.656 38.000 -0.009 0.000 1.060 285 I HN 0.131 nan 8.210 nan 0.000 0.418 286 R N 1.634 122.023 120.500 -0.185 0.000 2.081 286 R HA -0.232 4.100 4.340 -0.013 0.000 0.235 286 R C 2.346 178.530 176.300 -0.194 0.000 1.131 286 R CA 1.766 57.770 56.100 -0.159 0.000 0.960 286 R CB -0.188 30.027 30.300 -0.142 0.000 0.856 286 R HN 0.219 nan 8.270 nan 0.000 0.436 287 K N -0.069 120.193 120.400 -0.230 0.000 2.063 287 K HA -0.146 4.166 4.320 -0.013 0.000 0.208 287 K C 1.922 178.242 176.600 -0.467 0.000 1.048 287 K CA 1.478 57.617 56.287 -0.246 0.000 0.928 287 K CB -0.187 32.213 32.500 -0.166 0.000 0.713 287 K HN 0.283 nan 8.250 nan 0.000 0.442 288 A N 1.759 124.085 122.820 -0.825 0.000 1.845 288 A HA -0.161 4.152 4.320 -0.013 0.000 0.215 288 A C 2.043 179.418 177.584 -0.348 0.000 1.195 288 A CA 1.484 52.775 52.037 -1.242 0.000 0.616 288 A CB -0.617 17.547 19.000 -1.394 0.000 0.832 288 A HN 0.305 nan 8.150 nan 0.000 0.443 289 I N 0.221 120.663 120.570 -0.214 0.000 2.248 289 I HA -0.269 3.893 4.170 -0.013 0.000 0.248 289 I C 2.375 178.454 176.117 -0.063 0.000 1.107 289 I CA 2.152 63.401 61.300 -0.084 0.000 1.373 289 I CB -1.090 36.859 38.000 -0.083 0.000 1.055 289 I HN 0.484 nan 8.210 nan 0.000 0.418 290 K N 0.509 120.856 120.400 -0.088 0.000 2.097 290 K HA -0.155 4.158 4.320 -0.013 0.000 0.205 290 K C 2.191 178.789 176.600 -0.003 0.000 1.050 290 K CA 1.011 57.268 56.287 -0.049 0.000 0.938 290 K CB 0.101 32.567 32.500 -0.057 0.000 0.718 290 K HN 0.098 nan 8.250 nan 0.000 0.442 291 R N 0.564 121.085 120.500 0.035 0.000 2.148 291 R HA -0.078 4.254 4.340 -0.013 0.000 0.223 291 R C 2.241 178.652 176.300 0.184 0.000 1.088 291 R CA 0.619 56.814 56.100 0.158 0.000 0.985 291 R CB -0.723 29.742 30.300 0.275 0.000 0.880 291 R HN 0.258 nan 8.270 nan 0.000 0.451 292 L N 1.054 122.364 121.223 0.144 0.000 2.072 292 L HA -0.072 4.260 4.340 -0.013 0.000 0.205 292 L C 1.940 178.708 176.870 -0.171 0.000 1.079 292 L CA 1.354 56.066 54.840 -0.212 0.000 0.752 292 L CB -0.397 41.460 42.059 -0.336 0.000 0.906 292 L HN -0.066 nan 8.230 nan 0.000 0.436 293 I N 1.049 121.569 120.570 -0.083 0.000 2.182 293 I HA -0.279 3.884 4.170 -0.013 0.000 0.248 293 I C -0.141 175.947 176.117 -0.048 0.000 1.073 293 I CA 2.010 63.274 61.300 -0.060 0.000 1.335 293 I CB -3.033 34.946 38.000 -0.036 0.000 1.031 293 I HN 0.378 nan 8.210 nan 0.000 0.420 294 P HA -0.039 nan 4.420 nan 0.000 0.231 294 P C 2.063 179.346 177.300 -0.028 0.000 1.168 294 P CA 0.937 64.025 63.100 -0.020 0.000 0.779 294 P CB 0.041 31.741 31.700 -0.001 0.000 0.844 295 L N -0.807 120.359 121.223 -0.095 0.000 2.240 295 L HA 0.077 4.409 4.340 -0.013 0.000 0.211 295 L C 1.390 178.266 176.870 0.010 0.000 1.106 295 L CA 0.469 55.245 54.840 -0.108 0.000 0.793 295 L CB -0.418 41.366 42.059 -0.458 0.000 0.927 295 L HN -0.132 nan 8.230 nan 0.000 0.446 296 I N 2.301 122.868 120.570 -0.006 0.000 2.312 296 I HA 0.165 4.327 4.170 -0.013 0.000 0.291 296 I C -1.754 174.403 176.117 0.065 0.000 1.031 296 I CA -1.851 59.483 61.300 0.057 0.000 1.293 296 I CB 0.804 38.817 38.000 0.022 0.000 1.403 296 I HN -0.094 nan 8.210 nan 0.000 0.484 297 P HA 0.052 nan 4.420 nan 0.000 0.272 297 P C 0.361 177.711 177.300 0.084 0.000 1.223 297 P CA -0.452 62.699 63.100 0.086 0.000 0.784 297 P CB 1.273 33.034 31.700 0.100 0.000 0.923 298 K N 2.377 122.818 120.400 0.069 0.000 2.074 298 K HA -0.199 4.114 4.320 -0.013 0.000 0.209 298 K C 1.469 178.128 176.600 0.098 0.000 1.048 298 K CA 1.835 58.163 56.287 0.067 0.000 0.926 298 K CB -0.239 32.292 32.500 0.053 0.000 0.713 298 K HN 0.498 nan 8.250 nan 0.000 0.444 299 N N 0.510 119.277 118.700 0.112 0.000 2.571 299 N HA -0.042 4.690 4.740 -0.013 0.000 0.189 299 N C -0.117 175.524 175.510 0.218 0.000 1.154 299 N CA 0.531 53.670 53.050 0.150 0.000 0.907 299 N CB -0.293 38.263 38.487 0.114 0.000 0.977 299 N HN 0.154 nan 8.380 nan 0.000 0.449 300 A N 0.226 123.172 122.820 0.210 0.000 2.351 300 A HA 0.379 4.692 4.320 -0.013 0.000 0.257 300 A C -0.948 176.873 177.584 0.396 0.000 1.087 300 A CA -0.302 51.896 52.037 0.269 0.000 0.798 300 A CB 0.130 19.256 19.000 0.210 0.000 1.033 300 A HN 0.239 nan 8.150 nan 0.000 0.488 301 Y N 0.630 120.971 120.300 0.069 0.000 2.331 301 Y HA 0.479 5.021 4.550 -0.014 0.000 0.338 301 Y C 0.011 176.019 175.900 0.180 0.000 0.976 301 Y CA -0.917 57.199 58.100 0.028 0.000 1.137 301 Y CB 1.675 39.882 38.460 -0.421 0.000 1.172 301 Y HN 0.367 nan 8.280 nan 0.000 0.478 302 V N 4.965 124.995 119.914 0.194 0.000 2.555 302 V HA 0.574 4.687 4.120 -0.013 0.000 0.302 302 V C -0.394 175.430 176.094 -0.451 0.000 1.038 302 V CA -1.249 61.053 62.300 0.003 0.000 0.887 302 V CB 2.084 33.868 31.823 -0.066 0.000 0.991 302 V HN 0.653 nan 8.190 nan 0.000 0.434 303 R N 3.917 123.979 120.500 -0.729 0.000 2.494 303 R HA 0.757 5.089 4.340 -0.013 0.000 0.305 303 R C -1.811 174.230 176.300 -0.432 0.000 0.959 303 R CA -0.666 54.869 56.100 -0.941 0.000 0.864 303 R CB 1.400 30.809 30.300 -1.484 0.000 1.159 303 R HN 0.736 nan 8.270 nan 0.000 0.446 304 L N 4.004 125.023 121.223 -0.340 0.000 2.325 304 L HA 0.448 4.780 4.340 -0.013 0.000 0.281 304 L C -0.907 175.857 176.870 -0.176 0.000 1.004 304 L CA -0.979 53.737 54.840 -0.207 0.000 0.823 304 L CB 1.977 43.921 42.059 -0.191 0.000 1.236 304 L HN 0.668 nan 8.230 nan 0.000 0.415 305 N N 4.652 123.302 118.700 -0.083 0.000 2.485 305 N HA 0.541 5.273 4.740 -0.013 0.000 0.243 305 N C -0.962 174.557 175.510 0.016 0.000 0.987 305 N CA -0.189 52.857 53.050 -0.006 0.000 0.940 305 N CB 1.249 39.782 38.487 0.078 0.000 1.122 305 N HN 0.432 nan 8.380 nan 0.000 0.509 306 I N 0.775 121.248 120.570 -0.163 0.000 2.362 306 I HA 0.420 4.583 4.170 -0.013 0.000 0.289 306 I C 0.608 176.290 176.117 -0.726 0.000 0.994 306 I CA -0.923 60.183 61.300 -0.322 0.000 1.158 306 I CB 1.786 39.536 38.000 -0.415 0.000 1.315 306 I HN 0.484 nan 8.210 nan 0.000 0.451 307 G N 6.885 115.219 108.800 -0.776 0.000 2.504 307 G HA2 0.405 4.357 3.960 -0.013 0.000 0.326 307 G HA3 0.405 4.357 3.960 -0.013 0.000 0.326 307 G C -1.061 173.406 174.900 -0.722 0.000 1.073 307 G CA -0.323 43.752 45.100 -1.708 0.000 1.030 307 G HN 0.604 nan 8.290 nan 0.000 0.448 308 W N 2.646 123.601 121.300 -0.576 0.000 2.578 308 W HA 0.651 5.303 4.660 -0.013 0.000 0.346 308 W C 0.472 176.877 176.519 -0.190 0.000 1.075 308 W CA -2.456 54.749 57.345 -0.233 0.000 1.233 308 W CB 0.511 29.924 29.460 -0.080 0.000 1.358 308 W HN 0.223 nan 8.180 nan 0.000 0.574 309 R N 1.639 122.229 120.500 0.150 0.000 2.062 309 R HA -0.059 4.274 4.340 -0.013 0.000 0.231 309 R C 0.120 176.387 176.300 -0.056 0.000 1.136 309 R CA 1.394 57.516 56.100 0.036 0.000 0.948 309 R CB -0.851 29.457 30.300 0.014 0.000 0.845 309 R HN 0.702 nan 8.270 nan 0.000 0.430 310 K N 0.983 121.270 120.400 -0.189 0.000 2.464 310 K HA 0.448 4.760 4.320 -0.013 0.000 0.253 310 K C -2.839 173.215 176.600 -0.910 0.000 0.933 310 K CA -2.120 53.925 56.287 -0.404 0.000 0.801 310 K CB 2.621 34.989 32.500 -0.219 0.000 1.271 310 K HN -0.198 nan 8.250 nan 0.000 0.430 311 P HA 0.001 nan 4.420 nan 0.000 0.266 311 P C -1.011 175.696 177.300 -0.988 0.000 1.195 311 P CA 0.121 61.964 63.100 -2.095 0.000 0.768 311 P CB 0.079 31.091 31.700 -1.146 0.000 0.838 312 F N -0.831 118.606 119.950 -0.854 0.000 2.706 312 F HA 0.557 5.075 4.527 -0.015 0.000 0.328 312 F C -0.345 175.401 175.800 -0.091 0.000 1.123 312 F CA -1.696 56.120 58.000 -0.307 0.000 0.978 312 F CB 0.188 39.074 39.000 -0.189 0.000 1.404 312 F HN 0.058 nan 8.300 nan 0.000 0.497 313 D N 1.077 121.634 120.400 0.262 0.000 2.401 313 D HA 0.168 4.801 4.640 -0.013 0.000 0.254 313 D C 0.501 176.942 176.300 0.235 0.000 1.192 313 D CA 0.335 54.433 54.000 0.164 0.000 0.885 313 D CB 0.879 41.745 40.800 0.110 0.000 1.147 313 D HN 0.658 nan 8.370 nan 0.000 0.478 314 L N 2.986 124.270 121.223 0.102 0.000 2.591 314 L HA -0.006 4.327 4.340 -0.013 0.000 0.228 314 L C 2.156 179.051 176.870 0.041 0.000 1.133 314 L CA 0.099 54.982 54.840 0.072 0.000 0.880 314 L CB -0.164 41.886 42.059 -0.015 0.000 1.033 314 L HN 0.400 nan 8.230 nan 0.000 0.450 315 T N -0.252 114.323 114.554 0.036 0.000 2.635 315 T HA -0.291 4.051 4.350 -0.013 0.000 0.267 315 T C 1.728 176.432 174.700 0.008 0.000 1.040 315 T CA 1.914 64.019 62.100 0.008 0.000 1.156 315 T CB -0.095 68.777 68.868 0.007 0.000 0.863 315 T HN 0.437 nan 8.240 nan 0.000 0.430 316 E N 0.591 120.807 120.200 0.028 0.000 2.049 316 E HA -0.162 4.181 4.350 -0.013 0.000 0.198 316 E C 2.247 178.850 176.600 0.005 0.000 1.007 316 E CA 1.358 57.766 56.400 0.014 0.000 0.809 316 E CB -0.282 29.430 29.700 0.019 0.000 0.749 316 E HN 0.508 nan 8.360 nan 0.000 0.450 317 I N 0.623 121.210 120.570 0.028 0.000 2.226 317 I HA -0.271 3.891 4.170 -0.013 0.000 0.245 317 I C 2.652 178.747 176.117 -0.038 0.000 1.100 317 I CA 1.194 62.495 61.300 0.003 0.000 1.374 317 I CB -0.247 37.773 38.000 0.032 0.000 1.057 317 I HN 0.099 nan 8.210 nan 0.000 0.413 318 K N 0.697 121.069 120.400 -0.046 0.000 2.057 318 K HA -0.181 4.132 4.320 -0.013 0.000 0.207 318 K C 1.900 178.459 176.600 -0.068 0.000 1.049 318 K CA 1.443 57.683 56.287 -0.078 0.000 0.931 318 K CB -0.054 32.397 32.500 -0.082 0.000 0.714 318 K HN 0.403 nan 8.250 nan 0.000 0.440 319 E N 0.413 120.585 120.200 -0.047 0.000 2.285 319 E HA -0.089 4.254 4.350 -0.013 0.000 0.194 319 E C 1.902 178.480 176.600 -0.038 0.000 0.997 319 E CA 0.420 56.795 56.400 -0.040 0.000 0.845 319 E CB 0.110 29.792 29.700 -0.030 0.000 0.782 319 E HN 0.246 nan 8.360 nan 0.000 0.491 320 L N 0.566 121.766 121.223 -0.038 0.000 2.179 320 L HA -0.021 4.311 4.340 -0.013 0.000 0.208 320 L C 1.011 177.856 176.870 -0.042 0.000 1.096 320 L CA 0.461 55.279 54.840 -0.037 0.000 0.779 320 L CB 0.115 42.152 42.059 -0.037 0.000 0.922 320 L HN 0.070 nan 8.230 nan 0.000 0.443 321 L N 2.577 123.768 121.223 -0.055 0.000 2.356 321 L HA 0.099 4.432 4.340 -0.013 0.000 0.282 321 L C 0.079 176.914 176.870 -0.058 0.000 1.132 321 L CA -0.334 54.469 54.840 -0.061 0.000 0.923 321 L CB -0.135 41.873 42.059 -0.084 0.000 1.278 321 L HN 0.299 nan 8.230 nan 0.000 0.436 322 N N 4.290 122.967 118.700 -0.038 0.000 2.807 322 N HA 0.149 4.882 4.740 -0.013 0.000 0.259 322 N C -0.638 174.859 175.510 -0.021 0.000 1.149 322 N CA -0.290 52.741 53.050 -0.031 0.000 1.042 322 N CB 0.779 39.256 38.487 -0.017 0.000 1.367 322 N HN 0.299 nan 8.380 nan 0.000 0.516 323 V N -1.357 118.533 119.914 -0.039 0.000 2.769 323 V HA 0.392 4.504 4.120 -0.013 0.000 0.312 323 V C 1.076 177.147 176.094 -0.039 0.000 1.061 323 V CA -0.892 61.396 62.300 -0.019 0.000 0.931 323 V CB 1.861 33.669 31.823 -0.025 0.000 1.010 323 V HN 0.338 nan 8.190 nan 0.000 0.433 324 E N 1.030 121.237 120.200 0.011 0.000 2.160 324 E HA -0.114 4.228 4.350 -0.013 0.000 0.195 324 E C -0.535 175.978 176.600 -0.144 0.000 0.991 324 E CA 2.013 58.409 56.400 -0.007 0.000 0.810 324 E CB 0.072 29.851 29.700 0.132 0.000 0.742 324 E HN 0.736 nan 8.360 nan 0.000 0.466 325 Y N -0.347 119.675 120.300 -0.464 0.000 2.401 325 Y HA 0.402 4.945 4.550 -0.013 0.000 0.330 325 Y C -1.850 173.792 175.900 -0.429 0.000 1.071 325 Y CA -1.253 56.468 58.100 -0.632 0.000 1.049 325 Y CB 1.406 39.053 38.460 -1.354 0.000 1.239 325 Y HN -0.130 nan 8.280 nan 0.000 0.437 326 L N 6.850 127.525 121.223 -0.914 0.000 2.406 326 L HA 0.590 4.922 4.340 -0.013 0.000 0.272 326 L C -1.564 174.778 176.870 -0.880 0.000 0.980 326 L CA -0.543 53.872 54.840 -0.708 0.000 0.831 326 L CB 1.566 43.377 42.059 -0.413 0.000 1.253 326 L HN 0.666 nan 8.230 nan 0.000 0.406 327 K N 5.560 125.487 120.400 -0.788 0.000 2.221 327 K HA 0.689 5.001 4.320 -0.013 0.000 0.258 327 K C -1.470 174.862 176.600 -0.446 0.000 0.944 327 K CA -0.558 55.362 56.287 -0.611 0.000 0.823 327 K CB 1.234 33.422 32.500 -0.520 0.000 1.113 327 K HN 0.724 nan 8.250 nan 0.000 0.431 328 I N 3.884 124.252 120.570 -0.336 0.000 2.439 328 I HA 0.223 4.385 4.170 -0.013 0.000 0.283 328 I C -1.049 174.914 176.117 -0.257 0.000 1.023 328 I CA -0.891 60.233 61.300 -0.292 0.000 1.100 328 I CB 1.787 39.624 38.000 -0.272 0.000 1.238 328 I HN 0.576 nan 8.210 nan 0.000 0.445 329 D N 4.299 124.556 120.400 -0.238 0.000 2.185 329 D HA 0.568 5.201 4.640 -0.013 0.000 0.247 329 D C -0.155 175.988 176.300 -0.263 0.000 1.027 329 D CA -0.041 53.847 54.000 -0.186 0.000 0.861 329 D CB 2.357 43.099 40.800 -0.095 0.000 1.202 329 D HN 0.531 nan 8.370 nan 0.000 0.453 330 T N -1.491 112.875 114.554 -0.314 0.000 2.906 330 T HA 0.778 5.121 4.350 -0.013 0.000 0.295 330 T C -0.951 173.618 174.700 -0.218 0.000 1.061 330 T CA -1.069 60.681 62.100 -0.582 0.000 1.000 330 T CB 1.772 69.831 68.868 -1.348 0.000 1.103 330 T HN 0.512 nan 8.240 nan 0.000 0.486 331 W N 0.294 121.374 121.300 -0.366 0.000 3.217 331 W HA 0.622 5.270 4.660 -0.021 0.000 0.323 331 W C -1.318 175.201 176.519 0.001 0.000 1.216 331 W CA -1.201 56.076 57.345 -0.113 0.000 1.194 331 W CB 0.944 30.364 29.460 -0.067 0.000 1.397 331 W HN 0.762 nan 8.180 nan 0.000 0.537 332 R N 2.375 123.040 120.500 0.275 0.000 2.357 332 R HA 0.526 4.859 4.340 -0.013 0.000 0.296 332 R C 0.506 176.947 176.300 0.236 0.000 1.052 332 R CA -0.699 55.533 56.100 0.220 0.000 0.988 332 R CB 1.763 32.207 30.300 0.241 0.000 1.025 332 R HN 0.368 nan 8.270 nan 0.000 0.469 333 I N 0.000 120.602 120.570 0.053 0.000 2.984 333 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 333 I CA 0.000 61.390 61.300 0.149 0.000 1.566 333 I CB 0.000 38.011 38.000 0.019 0.000 1.214 333 I HN 0.000 nan 8.210 nan 0.000 0.494