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 3efe_1_D DATA FIRST_RESID 2 DATA SEQUENCE QTKKAFLYVF NTMSDWEYGY LIAELNSGRY FKKDLAPLKV ITVGANKEMI DATA SEQUENCE TTMGGLRIKP DISLDECTLE SKDLLILPGG TTWSEEIHQP ILERIGQALK DATA SEQUENCE IGTIVAAICG ATDALANMGY LDTRKHTSNN LEYTKMVCPN YKGEKFYELG DATA SEQUENCE PAVSDANLVT ASGIAPLEFA MEVLKKIDVF TLDALHSWYN LNKTHKPEYF DATA SEQUENCE FQLMNSINK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.978 176.000 -0.036 0.000 1.003 2 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 2 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 3 T N 4.381 118.906 114.554 -0.049 0.000 2.902 3 T HA 0.182 4.532 4.350 0.000 0.000 0.301 3 T C 0.755 175.435 174.700 -0.033 0.000 1.012 3 T CA 0.144 62.219 62.100 -0.042 0.000 1.151 3 T CB 0.615 69.448 68.868 -0.059 0.000 0.946 3 T HN 0.513 nan 8.240 nan 0.000 0.542 4 K N 1.596 121.979 120.400 -0.029 0.000 2.350 4 K HA 0.163 4.483 4.320 0.000 0.000 0.196 4 K C 0.428 176.989 176.600 -0.065 0.000 1.084 4 K CA 0.458 56.728 56.287 -0.029 0.000 0.967 4 K CB 0.491 32.983 32.500 -0.013 0.000 0.950 4 K HN 0.440 nan 8.250 nan 0.000 0.512 5 K N 0.421 120.756 120.400 -0.108 0.000 2.385 5 K HA 0.593 4.913 4.320 0.000 0.000 0.248 5 K C -1.363 175.039 176.600 -0.329 0.000 0.955 5 K CA -0.784 55.338 56.287 -0.274 0.000 0.816 5 K CB 2.408 34.668 32.500 -0.399 0.000 1.250 5 K HN -0.076 nan 8.250 nan 0.000 0.434 6 A N 2.248 124.802 122.820 -0.443 0.000 2.335 6 A HA 0.702 5.022 4.320 0.000 0.000 0.304 6 A C -1.455 175.864 177.584 -0.442 0.000 1.118 6 A CA -0.637 51.223 52.037 -0.295 0.000 0.757 6 A CB 0.278 19.208 19.000 -0.117 0.000 1.188 6 A HN 0.529 nan 8.150 nan 0.000 0.460 7 F N 1.640 121.616 119.950 0.044 0.000 2.469 7 F HA 0.605 5.132 4.527 -0.000 0.000 0.332 7 F C -0.130 175.717 175.800 0.078 0.000 1.103 7 F CA -0.862 57.173 58.000 0.059 0.000 0.979 7 F CB 2.079 41.119 39.000 0.068 0.000 1.137 7 F HN 0.440 nan 8.300 nan 0.000 0.463 8 L N 4.769 126.140 121.223 0.246 0.000 2.298 8 L HA 0.433 4.773 4.340 0.000 0.000 0.284 8 L C -1.214 175.787 176.870 0.217 0.000 1.013 8 L CA -0.738 54.205 54.840 0.172 0.000 0.824 8 L CB 0.493 42.556 42.059 0.006 0.000 1.221 8 L HN 0.519 nan 8.230 nan 0.000 0.418 9 Y N 5.711 126.102 120.300 0.151 0.000 2.605 9 Y HA 0.409 4.959 4.550 0.000 0.000 0.336 9 Y C -0.237 175.764 175.900 0.167 0.000 1.111 9 Y CA -0.110 58.097 58.100 0.179 0.000 1.422 9 Y CB 0.579 39.187 38.460 0.247 0.000 1.193 9 Y HN 0.460 nan 8.280 nan 0.000 0.526 10 V N 6.787 126.526 119.914 -0.292 0.000 2.459 10 V HA 0.803 4.923 4.120 0.000 0.000 0.295 10 V C -0.996 174.845 176.094 -0.422 0.000 1.029 10 V CA -0.910 61.165 62.300 -0.375 0.000 0.874 10 V CB 0.753 32.429 31.823 -0.246 0.000 0.985 10 V HN 0.700 nan 8.190 nan 0.000 0.438 11 F N 0.880 120.552 119.950 -0.462 0.000 2.654 11 F HA 0.588 5.115 4.527 -0.000 0.000 0.308 11 F C -0.520 175.158 175.800 -0.202 0.000 1.108 11 F CA -1.396 56.386 58.000 -0.363 0.000 0.957 11 F CB 1.036 39.798 39.000 -0.397 0.000 1.309 11 F HN 0.503 nan 8.300 nan 0.000 0.446 12 N N 0.938 119.638 118.700 -0.000 0.000 2.412 12 N HA 0.308 5.048 4.740 0.000 0.000 0.258 12 N C -0.018 175.483 175.510 -0.015 0.000 1.236 12 N CA 1.426 54.455 53.050 -0.034 0.000 0.882 12 N CB 0.384 38.881 38.487 0.015 0.000 1.066 12 N HN 0.912 nan 8.380 nan 0.000 0.465 13 T N -0.522 113.979 114.554 -0.089 0.000 5.503 13 T HA -0.191 4.159 4.350 0.000 0.000 0.269 13 T C 0.131 174.737 174.700 -0.155 0.000 2.213 13 T CA 0.604 62.683 62.100 -0.035 0.000 3.777 13 T CB -1.424 67.504 68.868 0.100 0.000 0.512 13 T HN 0.698 nan 8.240 nan 0.000 1.050 14 M N 0.832 120.122 119.600 -0.517 0.000 2.251 14 M HA 0.463 4.943 4.480 0.000 0.000 0.343 14 M C 0.145 176.334 176.300 -0.186 0.000 1.245 14 M CA 0.370 55.302 55.300 -0.613 0.000 1.061 14 M CB 0.314 32.326 32.600 -0.980 0.000 1.723 14 M HN 0.016 nan 8.290 nan 0.000 0.449 15 S N 3.098 118.695 115.700 -0.172 0.000 2.430 15 S HA 0.059 4.529 4.470 0.000 0.000 0.282 15 S C 0.208 174.499 174.600 -0.516 0.000 1.186 15 S CA -0.534 57.421 58.200 -0.408 0.000 1.060 15 S CB 0.413 63.105 63.200 -0.848 0.000 0.966 15 S HN 0.733 nan 8.310 nan 0.000 0.501 16 D N 1.950 122.188 120.400 -0.270 0.000 2.178 16 D HA -0.129 4.511 4.640 0.000 0.000 0.201 16 D C 1.549 177.499 176.300 -0.583 0.000 0.980 16 D CA 1.099 54.873 54.000 -0.376 0.000 0.842 16 D CB -0.062 40.716 40.800 -0.036 0.000 0.948 16 D HN 0.920 nan 8.370 nan 0.000 0.472 17 W N 1.124 122.242 121.300 -0.304 0.000 2.800 17 W HA 0.187 4.847 4.660 -0.000 0.000 0.249 17 W C 1.286 177.679 176.519 -0.211 0.000 1.294 17 W CA 0.059 57.260 57.345 -0.239 0.000 1.402 17 W CB -0.233 29.158 29.460 -0.115 0.000 1.126 17 W HN -0.103 nan 8.180 nan 0.000 0.652 18 E N -0.161 119.498 120.200 -0.902 0.000 2.276 18 E HA -0.087 4.263 4.350 0.000 0.000 0.193 18 E C 1.250 177.777 176.600 -0.121 0.000 0.983 18 E CA 1.080 57.141 56.400 -0.564 0.000 0.861 18 E CB -0.213 29.077 29.700 -0.684 0.000 0.817 18 E HN 0.618 nan 8.360 nan 0.000 0.485 19 Y N -2.929 117.381 120.300 0.016 0.000 2.481 19 Y HA 0.503 5.053 4.550 -0.000 0.000 0.247 19 Y C 1.778 177.767 175.900 0.147 0.000 1.151 19 Y CA -0.062 58.133 58.100 0.158 0.000 1.238 19 Y CB -0.520 38.012 38.460 0.120 0.000 1.179 19 Y HN -0.127 nan 8.280 nan 0.000 0.524 20 G N 0.914 109.613 108.800 -0.169 0.000 2.421 20 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 20 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 20 G C 1.101 176.062 174.900 0.102 0.000 1.171 20 G CA 1.278 46.342 45.100 -0.059 0.000 0.775 20 G HN 0.406 nan 8.290 nan 0.000 0.543 21 Y N 0.076 120.494 120.300 0.197 0.000 2.081 21 Y HA -0.098 4.452 4.550 0.000 0.000 0.280 21 Y C 2.656 178.716 175.900 0.266 0.000 1.163 21 Y CA 1.173 59.456 58.100 0.304 0.000 1.135 21 Y CB -0.956 37.741 38.460 0.395 0.000 0.970 21 Y HN 0.184 nan 8.280 nan 0.000 0.498 22 L N 0.724 122.185 121.223 0.396 0.000 1.994 22 L HA -0.170 4.170 4.340 0.000 0.000 0.208 22 L C 2.274 179.243 176.870 0.165 0.000 1.071 22 L CA 1.856 56.821 54.840 0.208 0.000 0.745 22 L CB -1.171 40.977 42.059 0.148 0.000 0.892 22 L HN 0.396 nan 8.230 nan 0.000 0.431 23 I N -2.599 118.095 120.570 0.208 0.000 2.394 23 I HA -0.096 4.074 4.170 0.000 0.000 0.251 23 I C 2.316 178.499 176.117 0.111 0.000 1.136 23 I CA 1.434 62.827 61.300 0.154 0.000 1.425 23 I CB -0.914 37.195 38.000 0.182 0.000 1.079 23 I HN 0.161 nan 8.210 nan 0.000 0.425 24 A N 1.084 123.984 122.820 0.134 0.000 1.930 24 A HA -0.107 4.213 4.320 0.000 0.000 0.217 24 A C 2.262 179.879 177.584 0.056 0.000 1.175 24 A CA 1.463 53.554 52.037 0.091 0.000 0.627 24 A CB -0.471 18.602 19.000 0.121 0.000 0.815 24 A HN 0.482 nan 8.150 nan 0.000 0.443 25 E N 0.018 120.282 120.200 0.106 0.000 2.107 25 E HA -0.048 4.302 4.350 0.000 0.000 0.191 25 E C 2.075 178.722 176.600 0.079 0.000 0.982 25 E CA 0.611 57.061 56.400 0.083 0.000 0.809 25 E CB -0.369 29.397 29.700 0.110 0.000 0.756 25 E HN 0.655 nan 8.360 nan 0.000 0.459 26 L N 1.204 122.495 121.223 0.114 0.000 1.988 26 L HA -0.137 4.203 4.340 0.000 0.000 0.207 26 L C 2.498 179.352 176.870 -0.026 0.000 1.071 26 L CA 1.150 56.086 54.840 0.161 0.000 0.744 26 L CB -0.520 41.613 42.059 0.123 0.000 0.893 26 L HN 0.163 nan 8.230 nan 0.000 0.433 27 N N -0.257 118.423 118.700 -0.033 0.000 2.223 27 N HA -0.180 4.560 4.740 0.000 0.000 0.185 27 N C 1.944 177.365 175.510 -0.150 0.000 1.016 27 N CA 1.666 54.673 53.050 -0.072 0.000 0.863 27 N CB 0.193 38.661 38.487 -0.031 0.000 0.983 27 N HN 0.373 nan 8.380 nan 0.000 0.429 28 S N -0.788 114.801 115.700 -0.184 0.000 2.414 28 S HA 0.106 4.576 4.470 0.000 0.000 0.227 28 S C 1.654 176.006 174.600 -0.413 0.000 1.022 28 S CA 1.070 59.127 58.200 -0.239 0.000 0.958 28 S CB -0.378 62.700 63.200 -0.205 0.000 0.797 28 S HN 0.445 nan 8.310 nan 0.000 0.493 29 G N 2.844 111.215 108.800 -0.716 0.000 2.175 29 G HA2 -0.424 3.536 3.960 0.000 0.000 0.265 29 G HA3 -0.424 3.536 3.960 0.000 0.000 0.265 29 G C 0.953 175.417 174.900 -0.726 0.000 0.979 29 G CA 0.713 44.997 45.100 -1.359 0.000 0.663 29 G HN 0.819 nan 8.290 nan 0.000 0.533 30 R N -1.516 118.692 120.500 -0.486 0.000 2.159 30 R HA -0.048 4.292 4.340 0.000 0.000 0.237 30 R C 1.377 177.551 176.300 -0.209 0.000 1.131 30 R CA 1.735 57.616 56.100 -0.365 0.000 0.982 30 R CB -0.257 29.759 30.300 -0.474 0.000 0.868 30 R HN 0.446 nan 8.270 nan 0.000 0.453 31 Y N -0.039 120.097 120.300 -0.274 0.000 2.660 31 Y HA 0.378 4.928 4.550 0.000 0.000 0.254 31 Y C 0.109 175.616 175.900 -0.654 0.000 1.176 31 Y CA -2.330 55.468 58.100 -0.504 0.000 1.195 31 Y CB -0.385 37.609 38.460 -0.777 0.000 1.190 31 Y HN -0.122 nan 8.280 nan 0.000 0.535 32 F N 2.536 122.270 119.950 -0.360 0.000 2.586 32 F HA 0.008 4.535 4.527 0.000 0.000 0.344 32 F C 1.321 177.028 175.800 -0.155 0.000 1.188 32 F CA -0.503 57.385 58.000 -0.188 0.000 1.359 32 F CB 0.721 39.693 39.000 -0.046 0.000 1.129 32 F HN -0.025 nan 8.300 nan 0.000 0.609 33 K N 2.311 122.747 120.400 0.060 0.000 2.132 33 K HA 0.177 4.497 4.320 0.000 0.000 0.240 33 K C -0.520 176.108 176.600 0.046 0.000 1.036 33 K CA -0.921 55.377 56.287 0.017 0.000 0.888 33 K CB 0.433 32.928 32.500 -0.008 0.000 1.071 33 K HN 0.596 nan 8.250 nan 0.000 0.502 34 K N 0.420 120.833 120.400 0.022 0.000 2.380 34 K HA -0.073 4.247 4.320 0.000 0.000 0.267 34 K C -0.628 175.991 176.600 0.031 0.000 0.990 34 K CA 0.186 56.487 56.287 0.024 0.000 0.946 34 K CB 0.147 32.653 32.500 0.011 0.000 0.937 34 K HN 0.725 nan 8.250 nan 0.000 0.491 35 D N -0.561 119.858 120.400 0.032 0.000 3.018 35 D HA -0.169 4.471 4.640 0.000 0.000 0.224 35 D C -0.715 175.614 176.300 0.049 0.000 1.185 35 D CA 0.866 54.885 54.000 0.031 0.000 0.858 35 D CB -0.539 40.272 40.800 0.019 0.000 1.112 35 D HN 0.308 nan 8.370 nan 0.000 0.415 36 L N 0.584 121.860 121.223 0.088 0.000 2.298 36 L HA 0.624 4.964 4.340 0.000 0.000 0.284 36 L C 0.361 177.361 176.870 0.216 0.000 1.013 36 L CA -0.781 54.149 54.840 0.149 0.000 0.824 36 L CB 1.154 43.300 42.059 0.146 0.000 1.221 36 L HN 0.037 nan 8.230 nan 0.000 0.418 37 A N 7.275 130.181 122.820 0.144 0.000 2.406 37 A HA 0.586 4.906 4.320 0.000 0.000 0.243 37 A C -2.165 175.474 177.584 0.092 0.000 1.082 37 A CA -0.879 51.202 52.037 0.075 0.000 0.786 37 A CB -0.635 18.386 19.000 0.035 0.000 1.029 37 A HN 0.630 nan 8.150 nan 0.000 0.495 38 P HA 0.068 nan 4.420 nan 0.000 0.266 38 P C -0.636 176.673 177.300 0.016 0.000 1.186 38 P CA -0.008 62.936 63.100 -0.261 0.000 0.767 38 P CB 0.230 31.791 31.700 -0.232 0.000 0.820 39 L N 4.071 125.372 121.223 0.130 0.000 2.302 39 L HA 0.189 4.529 4.340 0.000 0.000 0.285 39 L C 0.113 176.990 176.870 0.011 0.000 1.090 39 L CA -0.338 54.579 54.840 0.128 0.000 0.866 39 L CB -0.639 41.548 42.059 0.213 0.000 1.244 39 L HN 0.117 nan 8.230 nan 0.000 0.435 40 K N 3.630 124.008 120.400 -0.035 0.000 2.472 40 K HA 0.123 4.443 4.320 0.000 0.000 0.280 40 K C -0.616 175.930 176.600 -0.089 0.000 1.028 40 K CA -0.032 56.219 56.287 -0.061 0.000 1.045 40 K CB 0.772 33.235 32.500 -0.061 0.000 0.902 40 K HN 0.344 nan 8.250 nan 0.000 0.478 41 V N 6.209 126.084 119.914 -0.064 0.000 2.385 41 V HA 0.194 4.314 4.120 0.000 0.000 0.269 41 V C 0.543 176.604 176.094 -0.054 0.000 1.043 41 V CA -0.540 61.723 62.300 -0.063 0.000 0.906 41 V CB 0.350 32.165 31.823 -0.014 0.000 0.995 41 V HN 0.480 nan 8.190 nan 0.000 0.467 42 I N 4.983 125.504 120.570 -0.082 0.000 2.304 42 I HA 0.259 4.429 4.170 0.000 0.000 0.291 42 I C 0.900 177.101 176.117 0.140 0.000 1.018 42 I CA -0.138 61.179 61.300 0.028 0.000 1.260 42 I CB 1.458 39.494 38.000 0.059 0.000 1.390 42 I HN 0.679 nan 8.210 nan 0.000 0.475 43 T N 3.920 118.529 114.554 0.091 0.000 2.851 43 T HA 0.407 4.757 4.350 0.000 0.000 0.298 43 T C -0.291 174.487 174.700 0.130 0.000 0.977 43 T CA -0.668 61.481 62.100 0.082 0.000 1.126 43 T CB 1.420 70.286 68.868 -0.003 0.000 0.916 43 T HN 0.399 nan 8.240 nan 0.000 0.529 44 V N 2.853 122.867 119.914 0.166 0.000 2.487 44 V HA 0.861 4.981 4.120 0.000 0.000 0.298 44 V C 0.178 176.367 176.094 0.158 0.000 1.028 44 V CA -0.136 62.262 62.300 0.164 0.000 0.860 44 V CB 1.167 33.079 31.823 0.148 0.000 0.991 44 V HN 1.262 nan 8.190 nan 0.000 0.427 45 G N 3.641 112.498 108.800 0.094 0.000 2.491 45 G HA2 0.606 4.566 3.960 0.000 0.000 0.327 45 G HA3 0.606 4.566 3.960 0.000 0.000 0.327 45 G C 0.836 175.831 174.900 0.158 0.000 1.189 45 G CA -0.232 44.889 45.100 0.035 0.000 0.956 45 G HN 1.480 nan 8.290 nan 0.000 0.491 46 A N 0.401 123.319 122.820 0.163 0.000 1.972 46 A HA 0.089 4.409 4.320 0.000 0.000 0.219 46 A C 1.223 178.849 177.584 0.070 0.000 1.169 46 A CA 2.050 54.189 52.037 0.170 0.000 0.635 46 A CB -0.617 18.443 19.000 0.101 0.000 0.810 46 A HN 0.993 nan 8.150 nan 0.000 0.446 47 N N -3.473 115.248 118.700 0.036 0.000 3.243 47 N HA 0.227 4.967 4.740 0.000 0.000 0.280 47 N C -0.375 175.140 175.510 0.009 0.000 1.545 47 N CA -0.684 52.377 53.050 0.017 0.000 0.854 47 N CB 0.300 38.788 38.487 0.003 0.000 1.612 47 N HN -0.135 nan 8.380 nan 0.000 0.577 48 K N -0.416 119.986 120.400 0.004 0.000 2.487 48 K HA 0.105 4.425 4.320 0.000 0.000 0.192 48 K C -0.517 176.078 176.600 -0.007 0.000 1.027 48 K CA 0.241 56.529 56.287 0.001 0.000 1.054 48 K CB -0.114 32.388 32.500 0.004 0.000 0.824 48 K HN 0.536 nan 8.250 nan 0.000 0.510 49 E N 1.368 121.561 120.200 -0.012 0.000 2.452 49 E HA -0.009 4.341 4.350 0.000 0.000 0.261 49 E C 0.104 176.689 176.600 -0.025 0.000 0.987 49 E CA 0.058 56.448 56.400 -0.017 0.000 0.926 49 E CB 0.496 30.184 29.700 -0.020 0.000 0.934 49 E HN 0.047 nan 8.360 nan 0.000 0.452 50 M N 3.152 122.737 119.600 -0.024 0.000 2.250 50 M HA 0.047 4.527 4.480 0.000 0.000 0.337 50 M C 0.087 176.363 176.300 -0.040 0.000 1.161 50 M CA 0.305 55.586 55.300 -0.031 0.000 1.088 50 M CB -0.151 32.435 32.600 -0.024 0.000 1.639 50 M HN 0.430 nan 8.290 nan 0.000 0.447 51 I N -0.180 120.357 120.570 -0.056 0.000 2.797 51 I HA 0.649 4.819 4.170 0.000 0.000 0.307 51 I C -0.613 175.463 176.117 -0.068 0.000 1.033 51 I CA -0.294 60.963 61.300 -0.072 0.000 1.071 51 I CB 2.227 40.158 38.000 -0.114 0.000 1.255 51 I HN 0.436 nan 8.210 nan 0.000 0.445 52 T N 2.703 117.216 114.554 -0.067 0.000 2.809 52 T HA 0.510 4.860 4.350 0.000 0.000 0.284 52 T C 0.024 174.682 174.700 -0.070 0.000 0.992 52 T CA -0.459 61.611 62.100 -0.051 0.000 0.957 52 T CB 0.995 69.846 68.868 -0.028 0.000 0.942 52 T HN 0.996 nan 8.240 nan 0.000 0.439 53 T N 1.238 115.756 114.554 -0.061 0.000 2.748 53 T HA 0.199 4.549 4.350 0.000 0.000 0.304 53 T C 1.711 176.399 174.700 -0.021 0.000 1.041 53 T CA -0.659 61.403 62.100 -0.063 0.000 1.033 53 T CB 0.444 69.309 68.868 -0.006 0.000 0.995 53 T HN 0.618 nan 8.240 nan 0.000 0.536 54 M N 0.999 120.598 119.600 -0.002 0.000 2.192 54 M HA -0.068 4.412 4.480 0.000 0.000 0.259 54 M C 2.035 178.378 176.300 0.071 0.000 1.071 54 M CA 2.315 57.650 55.300 0.058 0.000 1.082 54 M CB -0.942 31.733 32.600 0.125 0.000 1.373 54 M HN 0.928 nan 8.290 nan 0.000 0.408 55 G N -1.496 107.346 108.800 0.070 0.000 2.813 55 G HA2 0.235 4.195 3.960 0.000 0.000 0.209 55 G HA3 0.235 4.195 3.960 0.000 0.000 0.209 55 G C 0.939 175.858 174.900 0.033 0.000 1.150 55 G CA 0.536 45.672 45.100 0.060 0.000 0.785 55 G HN 0.764 nan 8.290 nan 0.000 0.535 56 G N -0.668 108.145 108.800 0.021 0.000 2.144 56 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 56 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 56 G C 0.241 175.143 174.900 0.004 0.000 0.988 56 G CA -0.094 45.012 45.100 0.010 0.000 0.659 56 G HN 0.428 nan 8.290 nan 0.000 0.522 57 L N 1.782 123.008 121.223 0.004 0.000 2.319 57 L HA 0.454 4.794 4.340 0.000 0.000 0.280 57 L C 0.841 177.703 176.870 -0.014 0.000 1.099 57 L CA -0.764 54.076 54.840 0.001 0.000 0.828 57 L CB 0.644 42.711 42.059 0.013 0.000 1.150 57 L HN 0.054 nan 8.230 nan 0.000 0.442 58 R N 5.425 125.917 120.500 -0.014 0.000 2.216 58 R HA 0.505 4.845 4.340 0.000 0.000 0.332 58 R C -0.623 175.662 176.300 -0.025 0.000 1.056 58 R CA -0.237 55.850 56.100 -0.022 0.000 0.901 58 R CB 0.765 31.055 30.300 -0.017 0.000 1.039 58 R HN 0.552 nan 8.270 nan 0.000 0.456 59 I N 2.280 122.826 120.570 -0.039 0.000 2.530 59 I HA 0.228 4.398 4.170 0.000 0.000 0.297 59 I C 0.023 176.115 176.117 -0.041 0.000 1.011 59 I CA -1.137 60.138 61.300 -0.042 0.000 1.107 59 I CB 2.027 39.988 38.000 -0.064 0.000 1.285 59 I HN 0.142 nan 8.210 nan 0.000 0.436 60 K N 7.650 128.033 120.400 -0.030 0.000 2.264 60 K HA 0.458 4.778 4.320 0.000 0.000 0.277 60 K C -2.589 173.999 176.600 -0.021 0.000 1.067 60 K CA -2.090 54.184 56.287 -0.022 0.000 0.900 60 K CB 0.789 33.281 32.500 -0.013 0.000 1.124 60 K HN 0.075 nan 8.250 nan 0.000 0.469 61 P HA 0.050 nan 4.420 nan 0.000 0.268 61 P C -0.159 177.148 177.300 0.011 0.000 1.204 61 P CA -0.133 62.961 63.100 -0.009 0.000 0.768 61 P CB 0.776 32.470 31.700 -0.009 0.000 0.842 62 D N 1.757 122.174 120.400 0.027 0.000 2.084 62 D HA -0.059 4.582 4.640 0.000 0.000 0.194 62 D C 1.134 177.464 176.300 0.049 0.000 0.990 62 D CA 1.540 55.564 54.000 0.040 0.000 0.826 62 D CB 0.027 40.862 40.800 0.059 0.000 0.971 62 D HN 0.435 nan 8.370 nan 0.000 0.453 63 I N -3.092 117.517 120.570 0.065 0.000 3.264 63 I HA 0.441 4.611 4.170 0.000 0.000 0.315 63 I C -0.563 175.585 176.117 0.051 0.000 1.154 63 I CA -1.002 60.333 61.300 0.059 0.000 0.962 63 I CB 2.353 40.401 38.000 0.080 0.000 1.265 63 I HN -0.141 nan 8.210 nan 0.000 0.463 64 S N 1.989 117.711 115.700 0.036 0.000 2.651 64 S HA 0.353 4.823 4.470 0.000 0.000 0.291 64 S C 0.691 175.306 174.600 0.025 0.000 1.141 64 S CA -0.680 57.541 58.200 0.035 0.000 1.027 64 S CB 1.840 65.053 63.200 0.022 0.000 1.043 64 S HN 0.813 nan 8.310 nan 0.000 0.530 65 L N 1.437 122.684 121.223 0.038 0.000 2.043 65 L HA -0.088 4.252 4.340 0.000 0.000 0.212 65 L C 1.800 178.651 176.870 -0.033 0.000 1.075 65 L CA 2.148 56.989 54.840 0.002 0.000 0.752 65 L CB -1.328 40.743 42.059 0.020 0.000 0.891 65 L HN 0.846 nan 8.230 nan 0.000 0.432 66 D N 0.014 120.405 120.400 -0.015 0.000 2.126 66 D HA -0.239 4.401 4.640 0.000 0.000 0.190 66 D C 1.996 178.282 176.300 -0.023 0.000 1.001 66 D CA 1.725 55.714 54.000 -0.019 0.000 0.841 66 D CB -0.131 40.665 40.800 -0.007 0.000 0.949 66 D HN 0.525 nan 8.370 nan 0.000 0.446 67 E N -0.670 119.522 120.200 -0.013 0.000 2.510 67 E HA -0.069 4.281 4.350 0.000 0.000 0.202 67 E C 0.330 176.920 176.600 -0.017 0.000 1.072 67 E CA -0.043 56.355 56.400 -0.003 0.000 0.883 67 E CB 0.078 29.788 29.700 0.016 0.000 0.818 67 E HN 0.153 nan 8.360 nan 0.000 0.548 68 C N 0.406 119.662 119.300 -0.073 0.000 2.355 68 C HA 0.455 4.915 4.460 0.000 0.000 0.332 68 C C -0.064 174.824 174.990 -0.171 0.000 1.255 68 C CA -0.422 58.489 59.018 -0.177 0.000 1.792 68 C CB 0.755 28.284 27.740 -0.352 0.000 2.300 68 C HN 0.031 nan 8.230 nan 0.000 0.515 69 T N 7.088 121.561 114.554 -0.136 0.000 2.792 69 T HA 0.530 4.880 4.350 0.000 0.000 0.280 69 T C -0.860 173.803 174.700 -0.061 0.000 0.990 69 T CA -0.418 61.641 62.100 -0.068 0.000 0.960 69 T CB 1.111 69.987 68.868 0.013 0.000 0.939 69 T HN 0.485 nan 8.240 nan 0.000 0.439 70 L N 3.321 124.502 121.223 -0.069 0.000 2.307 70 L HA 0.617 4.957 4.340 0.000 0.000 0.284 70 L C 0.377 177.260 176.870 0.022 0.000 1.023 70 L CA -0.329 54.504 54.840 -0.012 0.000 0.810 70 L CB 1.189 43.206 42.059 -0.068 0.000 1.231 70 L HN 0.733 nan 8.230 nan 0.000 0.423 71 E N 0.416 120.653 120.200 0.062 0.000 2.416 71 E HA 0.359 4.709 4.350 0.000 0.000 0.273 71 E C -0.985 175.633 176.600 0.030 0.000 0.935 71 E CA -0.763 55.661 56.400 0.040 0.000 0.784 71 E CB 2.247 31.980 29.700 0.054 0.000 1.301 71 E HN 0.472 nan 8.360 nan 0.000 0.454 72 S N 1.355 117.063 115.700 0.012 0.000 2.552 72 S HA -0.021 4.449 4.470 0.000 0.000 0.289 72 S C -0.046 174.557 174.600 0.006 0.000 1.304 72 S CA 0.295 58.496 58.200 0.001 0.000 1.063 72 S CB 0.054 63.251 63.200 -0.005 0.000 0.848 72 S HN 0.567 nan 8.310 nan 0.000 0.499 73 K N 0.990 121.389 120.400 -0.002 0.000 3.426 73 K HA -0.157 4.163 4.320 0.000 0.000 0.315 73 K C -0.261 176.342 176.600 0.005 0.000 1.293 73 K CA 1.205 57.488 56.287 -0.007 0.000 0.955 73 K CB -2.450 30.041 32.500 -0.015 0.000 1.238 73 K HN 0.654 nan 8.250 nan 0.000 0.441 74 D N 0.344 120.767 120.400 0.038 0.000 2.363 74 D HA 0.243 4.883 4.640 0.000 0.000 0.240 74 D C 0.331 176.667 176.300 0.061 0.000 1.236 74 D CA -0.232 53.810 54.000 0.071 0.000 0.927 74 D CB 0.468 41.386 40.800 0.196 0.000 1.150 74 D HN 0.066 nan 8.370 nan 0.000 0.458 75 L N 1.505 122.763 121.223 0.059 0.000 2.333 75 L HA 0.437 4.777 4.340 0.000 0.000 0.280 75 L C -1.573 175.398 176.870 0.167 0.000 1.004 75 L CA -0.720 54.156 54.840 0.060 0.000 0.820 75 L CB 1.415 43.471 42.059 -0.005 0.000 1.247 75 L HN 0.169 nan 8.230 nan 0.000 0.416 76 L N 6.601 127.922 121.223 0.162 0.000 2.316 76 L HA 0.587 4.927 4.340 0.000 0.000 0.280 76 L C -0.935 176.045 176.870 0.184 0.000 1.006 76 L CA -0.099 54.867 54.840 0.211 0.000 0.836 76 L CB 1.063 43.212 42.059 0.151 0.000 1.221 76 L HN 0.559 nan 8.230 nan 0.000 0.418 77 I N 6.159 126.863 120.570 0.224 0.000 2.352 77 I HA 0.252 4.422 4.170 0.000 0.000 0.290 77 I C -0.558 175.760 176.117 0.336 0.000 1.036 77 I CA -0.146 61.318 61.300 0.273 0.000 1.336 77 I CB 0.668 38.823 38.000 0.258 0.000 1.407 77 I HN 0.444 nan 8.210 nan 0.000 0.497 78 L N 8.921 130.356 121.223 0.353 0.000 2.295 78 L HA 0.497 4.837 4.340 0.000 0.000 0.281 78 L C -2.360 174.745 176.870 0.392 0.000 1.018 78 L CA -1.917 53.176 54.840 0.422 0.000 0.841 78 L CB 0.769 42.995 42.059 0.278 0.000 1.218 78 L HN 0.324 nan 8.230 nan 0.000 0.424 79 P HA 0.153 nan 4.420 nan 0.000 0.276 79 P C 0.303 177.936 177.300 0.555 0.000 1.244 79 P CA -0.167 63.163 63.100 0.382 0.000 0.801 79 P CB 0.857 32.758 31.700 0.335 0.000 1.006 80 G N -0.205 108.758 108.800 0.272 0.000 2.699 80 G HA2 0.469 4.429 3.960 0.000 0.000 0.246 80 G HA3 0.469 4.429 3.960 0.000 0.000 0.246 80 G C 0.090 175.269 174.900 0.465 0.000 1.219 80 G CA 0.232 45.542 45.100 0.350 0.000 0.866 80 G HN 0.795 nan 8.290 nan 0.000 0.572 81 G N -1.917 107.189 108.800 0.509 0.000 2.320 81 G HA2 0.488 4.448 3.960 0.000 0.000 0.296 81 G HA3 0.488 4.448 3.960 0.000 0.000 0.296 81 G C 0.218 175.344 174.900 0.378 0.000 1.306 81 G CA 0.670 46.007 45.100 0.394 0.000 0.836 81 G HN 1.263 nan 8.290 nan 0.000 0.517 82 T N -3.171 111.546 114.554 0.272 0.000 3.186 82 T HA 0.401 4.751 4.350 0.000 0.000 0.257 82 T C 0.930 175.749 174.700 0.199 0.000 1.029 82 T CA 1.220 63.453 62.100 0.221 0.000 0.916 82 T CB 0.535 69.503 68.868 0.167 0.000 1.041 82 T HN 0.521 nan 8.240 nan 0.000 0.562 83 T N -0.344 114.326 114.554 0.193 0.000 3.144 83 T HA 0.239 4.589 4.350 0.000 0.000 0.290 83 T C 0.384 175.191 174.700 0.178 0.000 0.966 83 T CA -0.565 61.633 62.100 0.163 0.000 0.907 83 T CB -0.198 68.777 68.868 0.180 0.000 1.152 83 T HN 0.504 nan 8.240 nan 0.000 0.532 84 W N 2.083 123.407 121.300 0.039 0.000 2.525 84 W HA -0.062 4.598 4.660 0.000 0.000 0.259 84 W C 2.469 179.021 176.519 0.056 0.000 1.253 84 W CA 0.883 58.160 57.345 -0.113 0.000 1.262 84 W CB 0.231 29.581 29.460 -0.183 0.000 1.122 84 W HN 0.312 nan 8.180 nan 0.000 0.607 85 S N -0.859 115.011 115.700 0.283 0.000 2.436 85 S HA -0.029 4.441 4.470 0.000 0.000 0.228 85 S C 0.551 175.242 174.600 0.153 0.000 1.014 85 S CA 0.141 58.448 58.200 0.180 0.000 0.950 85 S CB -0.428 62.841 63.200 0.115 0.000 0.784 85 S HN 0.210 nan 8.310 nan 0.000 0.504 86 E N 1.577 121.870 120.200 0.155 0.000 2.438 86 E HA -0.004 4.346 4.350 0.000 0.000 0.261 86 E C 1.018 177.632 176.600 0.022 0.000 1.103 86 E CA 0.101 56.534 56.400 0.055 0.000 0.959 86 E CB 0.322 30.015 29.700 -0.012 0.000 0.958 86 E HN 0.390 nan 8.360 nan 0.000 0.447 87 E N 2.935 123.109 120.200 -0.043 0.000 2.460 87 E HA -0.060 4.290 4.350 0.000 0.000 0.200 87 E C 1.660 178.208 176.600 -0.086 0.000 1.011 87 E CA 0.012 56.394 56.400 -0.030 0.000 0.912 87 E CB 0.096 29.789 29.700 -0.012 0.000 0.953 87 E HN 0.727 nan 8.360 nan 0.000 0.494 88 I N 1.185 121.642 120.570 -0.188 0.000 2.290 88 I HA -0.337 3.833 4.170 0.000 0.000 0.253 88 I C 1.357 177.296 176.117 -0.297 0.000 1.112 88 I CA 1.731 62.864 61.300 -0.279 0.000 1.377 88 I CB -0.014 37.746 38.000 -0.401 0.000 1.060 88 I HN 0.211 nan 8.210 nan 0.000 0.428 89 H N -1.668 117.378 119.070 -0.040 0.000 2.553 89 H HA 0.019 4.575 4.556 0.000 0.000 0.265 89 H C 1.936 177.269 175.328 0.008 0.000 0.964 89 H CA 0.094 56.118 56.048 -0.040 0.000 1.156 89 H CB 0.252 29.967 29.762 -0.079 0.000 1.411 89 H HN 0.288 nan 8.280 nan 0.000 0.558 90 Q N 1.100 120.953 119.800 0.088 0.000 2.096 90 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 90 Q C -0.695 175.326 176.000 0.035 0.000 0.982 90 Q CA 1.654 57.494 55.803 0.060 0.000 0.850 90 Q CB -0.714 28.041 28.738 0.028 0.000 0.901 90 Q HN 0.405 nan 8.270 nan 0.000 0.422 91 P HA -0.146 nan 4.420 nan 0.000 0.215 91 P C 1.204 178.494 177.300 -0.017 0.000 1.157 91 P CA 1.066 64.165 63.100 -0.001 0.000 0.868 91 P CB -0.108 31.588 31.700 -0.006 0.000 0.788 92 I N -1.340 119.200 120.570 -0.050 0.000 2.361 92 I HA -0.204 3.966 4.170 0.000 0.000 0.251 92 I C 1.725 177.809 176.117 -0.054 0.000 1.133 92 I CA 1.123 62.344 61.300 -0.130 0.000 1.413 92 I CB -0.199 37.552 38.000 -0.416 0.000 1.073 92 I HN -0.125 nan 8.210 nan 0.000 0.424 93 L N 0.646 121.886 121.223 0.029 0.000 2.291 93 L HA -0.130 4.210 4.340 0.000 0.000 0.214 93 L C 2.206 179.164 176.870 0.146 0.000 1.120 93 L CA 1.609 56.511 54.840 0.103 0.000 0.799 93 L CB -0.794 41.336 42.059 0.118 0.000 0.925 93 L HN 0.254 nan 8.230 nan 0.000 0.446 94 E N -1.191 119.057 120.200 0.081 0.000 2.051 94 E HA -0.106 4.244 4.350 0.000 0.000 0.189 94 E C 2.109 178.745 176.600 0.060 0.000 0.979 94 E CA 0.387 56.839 56.400 0.087 0.000 0.803 94 E CB 0.005 29.729 29.700 0.040 0.000 0.761 94 E HN 0.310 nan 8.360 nan 0.000 0.451 95 R N 0.557 121.059 120.500 0.003 0.000 2.152 95 R HA -0.085 4.255 4.340 0.000 0.000 0.232 95 R C 2.221 178.475 176.300 -0.076 0.000 1.117 95 R CA 0.789 56.863 56.100 -0.043 0.000 0.981 95 R CB -0.410 29.848 30.300 -0.070 0.000 0.870 95 R HN 0.273 nan 8.270 nan 0.000 0.451 96 I N 0.099 120.624 120.570 -0.075 0.000 2.394 96 I HA -0.138 4.032 4.170 0.000 0.000 0.251 96 I C 2.481 178.379 176.117 -0.365 0.000 1.136 96 I CA 1.276 62.475 61.300 -0.169 0.000 1.425 96 I CB -0.456 37.478 38.000 -0.110 0.000 1.079 96 I HN 0.208 nan 8.210 nan 0.000 0.425 97 G N 0.125 108.731 108.800 -0.324 0.000 2.418 97 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 97 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 97 G C 1.544 176.306 174.900 -0.231 0.000 1.158 97 G CA 0.559 45.401 45.100 -0.429 0.000 0.771 97 G HN 0.403 nan 8.290 nan 0.000 0.545 98 Q N 0.352 120.080 119.800 -0.121 0.000 2.049 98 Q HA 0.171 4.511 4.340 0.000 0.000 0.198 98 Q C 3.004 178.944 176.000 -0.100 0.000 0.971 98 Q CA 1.060 56.813 55.803 -0.084 0.000 0.833 98 Q CB -0.351 28.356 28.738 -0.053 0.000 0.896 98 Q HN 0.404 nan 8.270 nan 0.000 0.434 99 A N 1.391 124.144 122.820 -0.112 0.000 1.915 99 A HA -0.243 4.077 4.320 0.000 0.000 0.220 99 A C 2.145 179.662 177.584 -0.112 0.000 1.198 99 A CA 1.624 53.602 52.037 -0.099 0.000 0.647 99 A CB -0.979 17.961 19.000 -0.100 0.000 0.825 99 A HN 0.328 nan 8.150 nan 0.000 0.456 100 L N -0.955 120.162 121.223 -0.176 0.000 2.083 100 L HA -0.230 4.110 4.340 0.000 0.000 0.209 100 L C 2.630 179.429 176.870 -0.118 0.000 1.083 100 L CA 1.873 56.610 54.840 -0.172 0.000 0.752 100 L CB -0.364 41.529 42.059 -0.275 0.000 0.899 100 L HN 0.392 nan 8.230 nan 0.000 0.433 101 K N 0.010 120.344 120.400 -0.110 0.000 1.991 101 K HA -0.217 4.103 4.320 0.000 0.000 0.212 101 K C 2.069 178.639 176.600 -0.050 0.000 1.049 101 K CA 1.664 57.909 56.287 -0.070 0.000 0.932 101 K CB -0.349 32.117 32.500 -0.058 0.000 0.717 101 K HN 0.193 nan 8.250 nan 0.000 0.441 102 I N -0.043 120.499 120.570 -0.047 0.000 2.700 102 I HA -0.157 4.013 4.170 0.000 0.000 0.261 102 I C 0.655 176.755 176.117 -0.029 0.000 1.219 102 I CA 1.160 62.441 61.300 -0.032 0.000 1.463 102 I CB 0.102 38.087 38.000 -0.025 0.000 1.092 102 I HN 0.530 nan 8.210 nan 0.000 0.452 103 G N 0.749 109.527 108.800 -0.038 0.000 2.141 103 G HA2 -0.223 3.737 3.960 0.000 0.000 0.164 103 G HA3 -0.223 3.737 3.960 0.000 0.000 0.164 103 G C 0.439 175.323 174.900 -0.027 0.000 1.009 103 G CA 0.191 45.271 45.100 -0.033 0.000 0.677 103 G HN 0.532 nan 8.290 nan 0.000 0.508 104 T N 0.427 114.966 114.554 -0.026 0.000 2.870 104 T HA 0.521 4.871 4.350 0.000 0.000 0.300 104 T C 0.906 175.596 174.700 -0.017 0.000 0.989 104 T CA -0.636 61.460 62.100 -0.007 0.000 1.139 104 T CB 0.450 69.325 68.868 0.011 0.000 0.920 104 T HN 0.441 nan 8.240 nan 0.000 0.537 105 I N 5.565 126.130 120.570 -0.008 0.000 2.581 105 I HA 0.168 4.338 4.170 0.000 0.000 0.285 105 I C 0.669 176.787 176.117 0.002 0.000 1.129 105 I CA -0.251 61.039 61.300 -0.016 0.000 1.397 105 I CB -0.080 37.903 38.000 -0.029 0.000 1.399 105 I HN 0.614 nan 8.210 nan 0.000 0.537 106 V N 6.414 126.325 119.914 -0.005 0.000 2.417 106 V HA 0.865 4.985 4.120 0.000 0.000 0.291 106 V C -0.067 176.059 176.094 0.053 0.000 1.024 106 V CA -0.438 61.874 62.300 0.020 0.000 0.861 106 V CB 1.479 33.291 31.823 -0.018 0.000 0.985 106 V HN 0.842 nan 8.190 nan 0.000 0.436 107 A N 5.795 128.684 122.820 0.115 0.000 2.285 107 A HA 0.944 5.264 4.320 0.000 0.000 0.310 107 A C 0.011 177.831 177.584 0.393 0.000 1.266 107 A CA -0.043 52.131 52.037 0.228 0.000 0.832 107 A CB 0.953 19.990 19.000 0.062 0.000 1.163 107 A HN 2.045 nan 8.150 nan 0.000 0.499 108 A N 2.717 125.726 122.820 0.316 0.000 2.331 108 A HA 0.786 5.106 4.320 0.000 0.000 0.320 108 A C -0.681 176.837 177.584 -0.110 0.000 1.138 108 A CA -0.427 51.660 52.037 0.084 0.000 0.790 108 A CB 0.677 19.649 19.000 -0.047 0.000 1.206 108 A HN 1.244 nan 8.150 nan 0.000 0.470 109 I N 2.299 122.684 120.570 -0.308 0.000 2.545 109 I HA 0.536 4.706 4.170 0.000 0.000 0.292 109 I C 0.371 176.340 176.117 -0.247 0.000 1.040 109 I CA 0.032 61.011 61.300 -0.536 0.000 1.068 109 I CB 1.263 38.586 38.000 -1.130 0.000 1.251 109 I HN 1.345 nan 8.210 nan 0.000 0.424 110 C N 4.096 123.296 119.300 -0.167 0.000 0.168 110 C HA -0.224 4.236 4.460 0.000 0.000 0.017 110 C C 2.127 177.082 174.990 -0.058 0.000 0.171 110 C CA 0.788 59.770 59.018 -0.059 0.000 0.499 110 C CB -1.630 26.092 27.740 -0.030 0.000 3.212 110 C HN 1.148 nan 8.230 nan 0.000 1.118 111 G N 0.786 109.587 108.800 0.001 0.000 2.498 111 G HA2 0.234 4.194 3.960 0.000 0.000 0.219 111 G HA3 0.234 4.194 3.960 0.000 0.000 0.219 111 G C 1.720 176.332 174.900 -0.480 0.000 1.119 111 G CA 1.882 46.953 45.100 -0.049 0.000 0.766 111 G HN 1.785 nan 8.290 nan 0.000 0.552 112 A N 0.240 122.672 122.820 -0.647 0.000 1.972 112 A HA -0.025 4.295 4.320 0.000 0.000 0.219 112 A C 2.457 179.634 177.584 -0.677 0.000 1.169 112 A CA 2.288 53.622 52.037 -1.170 0.000 0.635 112 A CB -0.863 17.747 19.000 -0.650 0.000 0.810 112 A HN 0.271 nan 8.150 nan 0.000 0.446 113 T N 0.175 114.506 114.554 -0.371 0.000 2.665 113 T HA -0.156 4.194 4.350 0.000 0.000 0.268 113 T C 1.527 176.079 174.700 -0.247 0.000 1.035 113 T CA 1.834 63.797 62.100 -0.229 0.000 1.151 113 T CB -0.445 68.349 68.868 -0.123 0.000 0.862 113 T HN 0.505 nan 8.240 nan 0.000 0.438 114 D N 0.917 121.168 120.400 -0.247 0.000 2.144 114 D HA 0.016 4.656 4.640 0.000 0.000 0.199 114 D C 2.294 178.435 176.300 -0.266 0.000 0.984 114 D CA 1.070 54.926 54.000 -0.239 0.000 0.834 114 D CB -0.507 40.203 40.800 -0.151 0.000 0.955 114 D HN 0.412 nan 8.370 nan 0.000 0.465 115 A N 0.569 123.155 122.820 -0.389 0.000 1.883 115 A HA -0.182 4.138 4.320 0.000 0.000 0.217 115 A C 2.102 179.535 177.584 -0.251 0.000 1.186 115 A CA 1.152 52.986 52.037 -0.339 0.000 0.624 115 A CB -0.620 18.001 19.000 -0.632 0.000 0.822 115 A HN 0.151 nan 8.150 nan 0.000 0.444 116 L N -0.604 120.467 121.223 -0.253 0.000 2.044 116 L HA -0.024 4.316 4.340 0.000 0.000 0.205 116 L C 3.026 179.805 176.870 -0.152 0.000 1.075 116 L CA 1.804 56.579 54.840 -0.108 0.000 0.747 116 L CB -1.201 40.830 42.059 -0.046 0.000 0.903 116 L HN 0.390 nan 8.230 nan 0.000 0.435 117 A N -0.704 122.000 122.820 -0.192 0.000 1.917 117 A HA -0.303 4.017 4.320 0.000 0.000 0.219 117 A C 2.192 179.719 177.584 -0.094 0.000 1.182 117 A CA 2.228 54.160 52.037 -0.174 0.000 0.633 117 A CB -0.952 17.784 19.000 -0.440 0.000 0.819 117 A HN 0.592 nan 8.150 nan 0.000 0.448 118 N N -1.139 117.470 118.700 -0.150 0.000 2.571 118 N HA -0.009 4.731 4.740 0.000 0.000 0.189 118 N C 0.918 176.319 175.510 -0.181 0.000 1.154 118 N CA 0.398 53.377 53.050 -0.119 0.000 0.907 118 N CB -0.060 38.363 38.487 -0.106 0.000 0.977 118 N HN 0.396 nan 8.380 nan 0.000 0.449 119 M N -0.988 118.418 119.600 -0.324 0.000 2.371 119 M HA 0.162 4.642 4.480 0.000 0.000 0.246 119 M C 1.181 177.122 176.300 -0.597 0.000 1.103 119 M CA 0.243 55.212 55.300 -0.552 0.000 1.010 119 M CB 0.672 32.722 32.600 -0.917 0.000 1.457 119 M HN 0.202 nan 8.290 nan 0.000 0.486 120 G N 0.031 108.630 108.800 -0.335 0.000 2.194 120 G HA2 -0.305 3.655 3.960 0.000 0.000 0.236 120 G HA3 -0.305 3.655 3.960 0.000 0.000 0.236 120 G C 0.462 175.317 174.900 -0.075 0.000 0.987 120 G CA 0.114 45.112 45.100 -0.170 0.000 0.635 120 G HN 0.413 nan 8.290 nan 0.000 0.520 121 Y N 0.491 120.753 120.300 -0.064 0.000 2.509 121 Y HA 0.340 4.890 4.550 0.000 0.000 0.293 121 Y C 2.582 178.412 175.900 -0.117 0.000 1.133 121 Y CA 0.860 58.906 58.100 -0.089 0.000 1.283 121 Y CB -0.209 38.197 38.460 -0.090 0.000 1.001 121 Y HN 0.367 nan 8.280 nan 0.000 0.555 122 L N -0.465 120.759 121.223 0.001 0.000 2.628 122 L HA 0.076 4.416 4.340 0.000 0.000 0.229 122 L C 0.917 177.740 176.870 -0.078 0.000 1.137 122 L CA 0.100 54.855 54.840 -0.141 0.000 0.909 122 L CB -0.096 41.670 42.059 -0.487 0.000 1.137 122 L HN 0.005 nan 8.230 nan 0.000 0.470 123 D N 0.609 120.960 120.400 -0.081 0.000 2.178 123 D HA -0.102 4.538 4.640 0.000 0.000 0.202 123 D C 1.573 177.667 176.300 -0.342 0.000 0.974 123 D CA 1.567 55.494 54.000 -0.120 0.000 0.841 123 D CB 0.224 40.968 40.800 -0.095 0.000 0.953 123 D HN 0.323 nan 8.370 nan 0.000 0.478 124 T N -2.721 111.509 114.554 -0.541 0.000 3.399 124 T HA 0.385 4.735 4.350 0.000 0.000 0.305 124 T C 0.414 174.547 174.700 -0.946 0.000 0.983 124 T CA -0.639 60.781 62.100 -1.135 0.000 0.967 124 T CB 0.694 69.248 68.868 -0.524 0.000 1.186 124 T HN -0.138 nan 8.240 nan 0.000 0.504 125 R N 1.085 121.270 120.500 -0.524 0.000 2.637 125 R HA 0.610 4.950 4.340 0.000 0.000 0.291 125 R C -0.764 175.651 176.300 0.191 0.000 0.963 125 R CA -1.025 54.995 56.100 -0.133 0.000 0.901 125 R CB 1.747 32.027 30.300 -0.033 0.000 1.160 125 R HN 0.127 nan 8.270 nan 0.000 0.457 126 K N 2.158 122.709 120.400 0.251 0.000 2.436 126 K HA 0.054 4.374 4.320 0.000 0.000 0.275 126 K C -0.375 176.344 176.600 0.199 0.000 0.999 126 K CA 0.450 56.877 56.287 0.233 0.000 0.980 126 K CB 0.183 32.762 32.500 0.132 0.000 0.919 126 K HN 0.695 nan 8.250 nan 0.000 0.484 127 H N -1.987 117.108 119.070 0.041 0.000 3.003 127 H HA 0.469 5.025 4.556 0.000 0.000 0.327 127 H C -1.101 174.072 175.328 -0.259 0.000 1.353 127 H CA -1.084 54.939 56.048 -0.042 0.000 1.142 127 H CB 1.539 31.318 29.762 0.030 0.000 1.864 127 H HN 0.493 nan 8.280 nan 0.000 0.529 128 T N 0.059 114.501 114.554 -0.187 0.000 2.773 128 T HA 0.804 5.154 4.350 0.000 0.000 0.278 128 T C -0.863 173.799 174.700 -0.063 0.000 1.011 128 T CA 0.110 61.929 62.100 -0.468 0.000 1.014 128 T CB 1.072 69.736 68.868 -0.340 0.000 1.293 128 T HN 1.237 nan 8.240 nan 0.000 0.554 129 S N 0.369 116.100 115.700 0.052 0.000 2.703 129 S HA 0.407 4.877 4.470 0.000 0.000 0.273 129 S C 0.482 175.197 174.600 0.192 0.000 1.178 129 S CA -0.808 57.499 58.200 0.178 0.000 0.838 129 S CB 0.630 63.988 63.200 0.264 0.000 1.178 129 S HN 0.593 nan 8.310 nan 0.000 0.494 130 N N 1.612 120.405 118.700 0.154 0.000 2.104 130 N HA -0.028 4.712 4.740 0.000 0.000 0.190 130 N C 0.154 175.765 175.510 0.169 0.000 1.024 130 N CA 1.403 54.536 53.050 0.139 0.000 0.853 130 N CB -0.615 37.936 38.487 0.107 0.000 1.008 130 N HN 0.750 nan 8.380 nan 0.000 0.424 131 N N -0.449 118.373 118.700 0.203 0.000 2.600 131 N HA -0.015 4.725 4.740 0.000 0.000 0.272 131 N C 0.226 175.780 175.510 0.073 0.000 1.095 131 N CA -0.308 52.835 53.050 0.154 0.000 0.993 131 N CB 1.096 39.655 38.487 0.119 0.000 1.603 131 N HN -0.158 nan 8.380 nan 0.000 0.526 132 L N 3.747 124.880 121.223 -0.151 0.000 2.013 132 L HA -0.085 4.255 4.340 0.000 0.000 0.212 132 L C 2.024 178.805 176.870 -0.148 0.000 1.073 132 L CA 2.082 56.655 54.840 -0.445 0.000 0.753 132 L CB -0.392 41.254 42.059 -0.688 0.000 0.890 132 L HN 0.626 nan 8.230 nan 0.000 0.432 133 E N -1.310 118.858 120.200 -0.053 0.000 2.110 133 E HA -0.272 4.078 4.350 0.000 0.000 0.193 133 E C 2.162 178.796 176.600 0.057 0.000 0.988 133 E CA 1.563 57.969 56.400 0.010 0.000 0.804 133 E CB -0.626 29.090 29.700 0.027 0.000 0.745 133 E HN 0.663 nan 8.360 nan 0.000 0.458 134 Y N 1.967 122.247 120.300 -0.033 0.000 2.263 134 Y HA -0.145 4.405 4.550 -0.000 0.000 0.292 134 Y C 2.337 178.213 175.900 -0.040 0.000 1.130 134 Y CA 1.716 59.804 58.100 -0.020 0.000 1.179 134 Y CB -0.278 38.179 38.460 -0.003 0.000 0.998 134 Y HN -0.063 nan 8.280 nan 0.000 0.532 135 T N 0.828 115.333 114.554 -0.081 0.000 2.746 135 T HA -0.164 4.186 4.350 0.000 0.000 0.267 135 T C 1.766 176.330 174.700 -0.227 0.000 1.039 135 T CA 1.838 63.804 62.100 -0.224 0.000 1.142 135 T CB -0.124 68.588 68.868 -0.261 0.000 0.866 135 T HN 0.328 nan 8.240 nan 0.000 0.444 136 K N 1.117 121.465 120.400 -0.086 0.000 2.026 136 K HA -0.026 4.294 4.320 0.000 0.000 0.208 136 K C 2.405 178.982 176.600 -0.038 0.000 1.048 136 K CA 1.271 57.583 56.287 0.042 0.000 0.929 136 K CB -0.396 32.158 32.500 0.089 0.000 0.713 136 K HN 0.331 nan 8.250 nan 0.000 0.439 137 M N 1.160 120.702 119.600 -0.096 0.000 2.108 137 M HA -0.157 4.323 4.480 0.000 0.000 0.261 137 M C 1.608 177.806 176.300 -0.170 0.000 1.066 137 M CA 1.658 56.891 55.300 -0.112 0.000 1.107 137 M CB 0.138 32.670 32.600 -0.112 0.000 1.356 137 M HN -0.075 nan 8.290 nan 0.000 0.406 138 V N -0.589 119.143 119.914 -0.304 0.000 3.506 138 V HA -0.040 4.080 4.120 0.000 0.000 0.263 138 V C 0.259 176.240 176.094 -0.189 0.000 1.203 138 V CA 0.333 62.439 62.300 -0.324 0.000 1.133 138 V CB 0.031 31.455 31.823 -0.665 0.000 0.802 138 V HN 0.559 nan 8.190 nan 0.000 0.459 139 C N 2.091 121.304 119.300 -0.145 0.000 2.816 139 C HA 0.374 4.834 4.460 0.000 0.000 0.255 139 C C -0.726 174.269 174.990 0.009 0.000 1.141 139 C CA -1.097 57.875 59.018 -0.077 0.000 1.554 139 C CB 0.609 28.278 27.740 -0.118 0.000 1.778 139 C HN 0.319 nan 8.230 nan 0.000 0.429 140 P HA -0.159 nan 4.420 nan 0.000 0.216 140 P C 0.687 177.997 177.300 0.016 0.000 1.154 140 P CA 1.780 64.882 63.100 0.003 0.000 0.865 140 P CB 0.056 31.748 31.700 -0.013 0.000 0.789 141 N N -2.183 116.523 118.700 0.009 0.000 2.322 141 N HA -0.041 4.699 4.740 0.000 0.000 0.216 141 N C -0.182 175.348 175.510 0.033 0.000 1.144 141 N CA -0.406 52.643 53.050 -0.002 0.000 0.830 141 N CB -1.212 37.252 38.487 -0.038 0.000 1.034 141 N HN 0.223 nan 8.380 nan 0.000 0.484 142 Y N 1.494 121.756 120.300 -0.064 0.000 2.350 142 Y HA 0.345 4.895 4.550 0.000 0.000 0.340 142 Y C 0.182 176.076 175.900 -0.010 0.000 1.006 142 Y CA -0.791 57.279 58.100 -0.050 0.000 1.166 142 Y CB 0.839 39.270 38.460 -0.048 0.000 1.168 142 Y HN -0.037 nan 8.280 nan 0.000 0.502 143 K N 3.931 124.063 120.400 -0.447 0.000 2.676 143 K HA 0.277 4.597 4.320 0.000 0.000 0.205 143 K C 0.852 177.219 176.600 -0.389 0.000 1.084 143 K CA 0.280 56.338 56.287 -0.381 0.000 1.057 143 K CB 0.878 33.289 32.500 -0.149 0.000 0.791 143 K HN 0.846 nan 8.250 nan 0.000 0.484 144 G N 0.628 108.954 108.800 -0.791 0.000 3.434 144 G HA2 -0.072 3.888 3.960 0.000 0.000 0.258 144 G HA3 -0.072 3.888 3.960 0.000 0.000 0.258 144 G C 0.796 175.797 174.900 0.169 0.000 1.128 144 G CA -0.189 44.865 45.100 -0.075 0.000 0.792 144 G HN 0.280 nan 8.290 nan 0.000 0.539 145 E N 0.563 120.685 120.200 -0.129 0.000 2.171 145 E HA -0.237 4.113 4.350 0.000 0.000 0.197 145 E C 2.235 178.921 176.600 0.144 0.000 0.997 145 E CA 1.255 57.726 56.400 0.118 0.000 0.810 145 E CB 0.120 29.827 29.700 0.012 0.000 0.738 145 E HN 0.366 nan 8.360 nan 0.000 0.467 146 K N -0.078 120.369 120.400 0.078 0.000 2.097 146 K HA -0.130 4.191 4.320 0.000 0.000 0.206 146 K C 1.457 177.941 176.600 -0.194 0.000 1.049 146 K CA 1.391 57.620 56.287 -0.097 0.000 0.933 146 K CB -0.311 32.062 32.500 -0.211 0.000 0.717 146 K HN 0.111 nan 8.250 nan 0.000 0.442 147 F N -0.581 119.415 119.950 0.076 0.000 2.661 147 F HA 0.086 4.613 4.527 0.000 0.000 0.298 147 F C 0.497 176.187 175.800 -0.184 0.000 1.137 147 F CA -0.087 57.932 58.000 0.032 0.000 1.454 147 F CB -0.311 38.785 39.000 0.159 0.000 1.103 147 F HN -0.055 nan 8.300 nan 0.000 0.577 148 Y N 2.184 122.369 120.300 -0.191 0.000 2.442 148 Y HA 0.200 4.750 4.550 0.000 0.000 0.330 148 Y C 0.360 176.162 175.900 -0.164 0.000 1.129 148 Y CA -0.347 57.529 58.100 -0.373 0.000 1.365 148 Y CB 0.187 38.607 38.460 -0.068 0.000 1.233 148 Y HN 0.062 nan 8.280 nan 0.000 0.529 149 E N 3.606 123.508 120.200 -0.496 0.000 2.339 149 E HA 0.195 4.545 4.350 0.000 0.000 0.262 149 E C -0.251 176.179 176.600 -0.284 0.000 0.934 149 E CA -0.867 55.392 56.400 -0.236 0.000 0.802 149 E CB 1.575 31.167 29.700 -0.179 0.000 1.275 149 E HN 0.577 nan 8.360 nan 0.000 0.427 150 L N 0.889 122.079 121.223 -0.056 0.000 2.270 150 L HA 0.116 4.456 4.340 0.000 0.000 0.210 150 L C 1.225 178.081 176.870 -0.023 0.000 1.104 150 L CA 1.983 56.837 54.840 0.023 0.000 0.804 150 L CB -1.014 41.079 42.059 0.057 0.000 0.937 150 L HN 0.905 nan 8.230 nan 0.000 0.450 151 G N 0.156 108.923 108.800 -0.054 0.000 2.531 151 G HA2 -0.325 3.635 3.960 0.000 0.000 0.274 151 G HA3 -0.325 3.635 3.960 0.000 0.000 0.274 151 G C -1.189 173.714 174.900 0.005 0.000 1.159 151 G CA 0.178 45.256 45.100 -0.036 0.000 0.969 151 G HN 0.250 nan 8.290 nan 0.000 0.554 152 P HA 0.443 nan 4.420 nan 0.000 0.242 152 P C 0.240 177.570 177.300 0.050 0.000 1.197 152 P CA 1.826 64.951 63.100 0.042 0.000 0.765 152 P CB 0.053 31.795 31.700 0.070 0.000 0.936 153 A N -0.241 122.607 122.820 0.047 0.000 2.422 153 A HA 0.632 4.952 4.320 0.000 0.000 0.302 153 A C -1.082 176.518 177.584 0.027 0.000 1.041 153 A CA -0.526 51.555 52.037 0.074 0.000 0.708 153 A CB 2.078 21.152 19.000 0.124 0.000 1.257 153 A HN -0.101 nan 8.150 nan 0.000 0.414 154 V N 0.796 120.730 119.914 0.033 0.000 2.841 154 V HA 0.747 4.867 4.120 0.000 0.000 0.310 154 V C -0.136 175.976 176.094 0.029 0.000 1.090 154 V CA -0.509 61.795 62.300 0.007 0.000 0.930 154 V CB 2.193 33.999 31.823 -0.028 0.000 1.014 154 V HN 0.948 nan 8.190 nan 0.000 0.425 155 S N 2.244 117.952 115.700 0.013 0.000 2.532 155 S HA 0.676 5.146 4.470 0.000 0.000 0.299 155 S C -1.637 172.972 174.600 0.013 0.000 1.105 155 S CA -0.433 57.773 58.200 0.009 0.000 1.018 155 S CB 1.264 64.454 63.200 -0.016 0.000 1.021 155 S HN 0.890 nan 8.310 nan 0.000 0.483 156 D N 3.272 123.683 120.400 0.018 0.000 2.479 156 D HA 0.655 5.295 4.640 0.000 0.000 0.246 156 D C 0.500 176.804 176.300 0.006 0.000 1.336 156 D CA 0.691 54.705 54.000 0.023 0.000 0.967 156 D CB 1.193 42.021 40.800 0.048 0.000 1.275 156 D HN 0.827 nan 8.370 nan 0.000 0.577 157 A N 4.122 126.941 122.820 -0.002 0.000 5.308 157 A HA -0.313 4.007 4.320 0.000 0.000 0.321 157 A C 0.852 178.424 177.584 -0.021 0.000 1.849 157 A CA 1.559 53.588 52.037 -0.013 0.000 0.713 157 A CB -1.336 17.655 19.000 -0.014 0.000 1.360 157 A HN 0.841 nan 8.150 nan 0.000 0.384 158 N N 0.316 119.000 118.700 -0.027 0.000 2.320 158 N HA 0.436 5.176 4.740 0.000 0.000 0.237 158 N C -0.428 175.065 175.510 -0.029 0.000 1.129 158 N CA 0.772 53.802 53.050 -0.032 0.000 0.854 158 N CB 0.367 38.832 38.487 -0.037 0.000 1.083 158 N HN 0.976 nan 8.380 nan 0.000 0.504 159 L N 0.094 121.307 121.223 -0.016 0.000 2.385 159 L HA 0.581 4.921 4.340 0.000 0.000 0.273 159 L C -1.395 175.489 176.870 0.024 0.000 0.990 159 L CA -0.765 54.075 54.840 0.000 0.000 0.821 159 L CB 2.207 44.265 42.059 -0.001 0.000 1.279 159 L HN -0.150 nan 8.230 nan 0.000 0.412 160 V N 3.331 123.275 119.914 0.050 0.000 2.487 160 V HA 0.708 4.828 4.120 0.000 0.000 0.298 160 V C -0.048 176.161 176.094 0.191 0.000 1.028 160 V CA -0.257 62.098 62.300 0.092 0.000 0.860 160 V CB 1.893 33.732 31.823 0.028 0.000 0.991 160 V HN 0.897 nan 8.190 nan 0.000 0.427 161 T N 1.544 116.198 114.554 0.168 0.000 2.908 161 T HA 0.961 5.311 4.350 0.000 0.000 0.290 161 T C -0.427 174.358 174.700 0.141 0.000 1.034 161 T CA -0.578 61.607 62.100 0.142 0.000 1.010 161 T CB 2.310 71.229 68.868 0.084 0.000 1.068 161 T HN 1.256 nan 8.240 nan 0.000 0.481 162 A N 0.873 123.717 122.820 0.041 0.000 2.612 162 A HA 0.785 5.105 4.320 0.000 0.000 0.293 162 A C -0.087 177.470 177.584 -0.044 0.000 1.075 162 A CA -0.862 51.190 52.037 0.024 0.000 0.680 162 A CB 1.354 20.411 19.000 0.095 0.000 1.279 162 A HN 0.971 nan 8.150 nan 0.000 0.411 163 S N -0.403 115.304 115.700 0.011 0.000 2.579 163 S HA 0.386 4.856 4.470 0.000 0.000 0.275 163 S C 1.608 176.223 174.600 0.026 0.000 1.345 163 S CA 0.438 58.658 58.200 0.033 0.000 1.031 163 S CB 0.735 63.979 63.200 0.073 0.000 0.892 163 S HN 1.655 nan 8.310 nan 0.000 0.529 164 G N 2.977 111.818 108.800 0.068 0.000 2.448 164 G HA2 -0.115 3.845 3.960 0.000 0.000 0.219 164 G HA3 -0.115 3.845 3.960 0.000 0.000 0.219 164 G C 1.175 176.279 174.900 0.340 0.000 1.127 164 G CA 0.977 46.169 45.100 0.154 0.000 0.766 164 G HN 0.891 nan 8.290 nan 0.000 0.552 165 I N -2.084 118.626 120.570 0.234 0.000 3.564 165 I HA 0.460 4.630 4.170 0.000 0.000 0.294 165 I C 1.274 177.514 176.117 0.205 0.000 1.289 165 I CA 0.494 61.924 61.300 0.217 0.000 1.325 165 I CB 0.224 38.294 38.000 0.117 0.000 1.039 165 I HN 0.082 nan 8.210 nan 0.000 0.474 166 A N 2.496 125.434 122.820 0.196 0.000 3.201 166 A HA 0.511 4.831 4.320 0.000 0.000 0.312 166 A C -1.593 176.143 177.584 0.254 0.000 1.011 166 A CA -1.016 51.136 52.037 0.193 0.000 0.987 166 A CB -0.377 18.712 19.000 0.149 0.000 1.060 166 A HN 0.181 nan 8.150 nan 0.000 0.505 167 P HA -0.137 nan 4.420 nan 0.000 0.221 167 P C 1.554 179.112 177.300 0.430 0.000 1.150 167 P CA 0.629 63.982 63.100 0.422 0.000 0.800 167 P CB 0.251 32.241 31.700 0.484 0.000 0.787 168 L N -0.549 120.810 121.223 0.226 0.000 2.044 168 L HA -0.145 4.195 4.340 0.000 0.000 0.205 168 L C 2.478 179.491 176.870 0.239 0.000 1.075 168 L CA 1.692 56.542 54.840 0.016 0.000 0.747 168 L CB -0.586 41.376 42.059 -0.161 0.000 0.903 168 L HN -0.093 nan 8.230 nan 0.000 0.435 169 E N -0.354 119.998 120.200 0.253 0.000 2.051 169 E HA -0.267 4.083 4.350 0.000 0.000 0.192 169 E C 1.752 178.459 176.600 0.178 0.000 0.991 169 E CA 1.327 57.826 56.400 0.165 0.000 0.799 169 E CB -0.380 29.403 29.700 0.138 0.000 0.748 169 E HN 0.314 nan 8.360 nan 0.000 0.449 170 F N 1.154 121.160 119.950 0.093 0.000 2.065 170 F HA -0.274 4.253 4.527 0.000 0.000 0.298 170 F C 2.102 177.954 175.800 0.086 0.000 1.112 170 F CA 1.758 59.808 58.000 0.084 0.000 1.212 170 F CB -0.728 38.338 39.000 0.110 0.000 0.975 170 F HN 0.033 nan 8.300 nan 0.000 0.476 171 A N 0.487 123.373 122.820 0.110 0.000 1.898 171 A HA -0.187 4.133 4.320 0.000 0.000 0.216 171 A C 2.413 179.943 177.584 -0.089 0.000 1.181 171 A CA 1.631 53.668 52.037 0.001 0.000 0.620 171 A CB -0.882 18.307 19.000 0.315 0.000 0.819 171 A HN 0.548 nan 8.150 nan 0.000 0.442 172 M N -0.570 119.071 119.600 0.067 0.000 2.086 172 M HA -0.143 4.337 4.480 0.000 0.000 0.261 172 M C 1.792 177.999 176.300 -0.155 0.000 1.067 172 M CA 1.797 57.091 55.300 -0.010 0.000 1.116 172 M CB -0.526 32.098 32.600 0.041 0.000 1.348 172 M HN 0.387 nan 8.290 nan 0.000 0.407 173 E N -0.257 119.863 120.200 -0.134 0.000 2.072 173 E HA -0.119 4.231 4.350 0.000 0.000 0.191 173 E C 2.120 178.600 176.600 -0.200 0.000 0.985 173 E CA 1.173 57.488 56.400 -0.142 0.000 0.801 173 E CB -0.532 29.122 29.700 -0.076 0.000 0.750 173 E HN 0.405 nan 8.360 nan 0.000 0.452 174 V N 1.521 121.261 119.914 -0.290 0.000 2.343 174 V HA -0.227 3.893 4.120 0.000 0.000 0.247 174 V C 2.417 178.339 176.094 -0.286 0.000 1.051 174 V CA 1.127 63.243 62.300 -0.307 0.000 1.036 174 V CB -0.434 31.138 31.823 -0.418 0.000 0.654 174 V HN 0.173 nan 8.190 nan 0.000 0.451 175 L N 0.076 121.086 121.223 -0.356 0.000 2.046 175 L HA -0.164 4.176 4.340 0.000 0.000 0.208 175 L C 2.375 179.009 176.870 -0.393 0.000 1.077 175 L CA 1.944 56.498 54.840 -0.477 0.000 0.747 175 L CB -1.214 40.369 42.059 -0.793 0.000 0.896 175 L HN 0.362 nan 8.230 nan 0.000 0.432 176 K N -0.427 119.786 120.400 -0.311 0.000 2.025 176 K HA -0.243 4.077 4.320 0.000 0.000 0.207 176 K C 2.219 178.715 176.600 -0.173 0.000 1.049 176 K CA 1.380 57.533 56.287 -0.224 0.000 0.933 176 K CB 0.054 32.444 32.500 -0.182 0.000 0.714 176 K HN -0.051 nan 8.250 nan 0.000 0.438 177 K N 1.608 121.911 120.400 -0.161 0.000 2.032 177 K HA -0.155 4.165 4.320 0.000 0.000 0.209 177 K C 1.836 178.360 176.600 -0.127 0.000 1.048 177 K CA 1.999 58.212 56.287 -0.123 0.000 0.927 177 K CB -0.394 32.040 32.500 -0.110 0.000 0.712 177 K HN 0.478 nan 8.250 nan 0.000 0.441 178 I N -2.419 118.057 120.570 -0.158 0.000 3.564 178 I HA 0.115 4.285 4.170 0.000 0.000 0.294 178 I C -0.317 175.696 176.117 -0.173 0.000 1.289 178 I CA 0.595 61.804 61.300 -0.152 0.000 1.325 178 I CB -0.349 37.557 38.000 -0.156 0.000 1.039 178 I HN 0.140 nan 8.210 nan 0.000 0.474 179 D N 0.459 120.749 120.400 -0.183 0.000 2.705 179 D HA -0.175 4.465 4.640 0.000 0.000 0.240 179 D C 0.598 176.780 176.300 -0.196 0.000 1.137 179 D CA 0.762 54.666 54.000 -0.160 0.000 0.677 179 D CB -0.910 39.823 40.800 -0.112 0.000 1.049 179 D HN 0.249 nan 8.370 nan 0.000 0.427 180 V N 0.318 120.067 119.914 -0.276 0.000 3.523 180 V HA 0.284 4.404 4.120 0.000 0.000 0.255 180 V C 0.450 176.418 176.094 -0.211 0.000 1.226 180 V CA 0.419 62.428 62.300 -0.484 0.000 1.092 180 V CB 0.098 31.464 31.823 -0.760 0.000 0.817 180 V HN 0.219 nan 8.190 nan 0.000 0.458 181 F N 0.808 120.558 119.950 -0.332 0.000 2.483 181 F HA 0.562 5.089 4.527 -0.000 0.000 0.329 181 F C 0.971 176.686 175.800 -0.142 0.000 1.064 181 F CA -1.148 56.746 58.000 -0.178 0.000 0.986 181 F CB 1.223 40.130 39.000 -0.155 0.000 1.218 181 F HN -0.002 nan 8.300 nan 0.000 0.484 182 T N -0.205 114.398 114.554 0.082 0.000 2.754 182 T HA 0.229 4.579 4.350 0.000 0.000 0.286 182 T C 1.079 175.795 174.700 0.026 0.000 0.997 182 T CA -0.602 61.514 62.100 0.028 0.000 0.982 182 T CB 0.678 69.553 68.868 0.011 0.000 1.027 182 T HN 0.529 nan 8.240 nan 0.000 0.529 183 L N 0.145 121.359 121.223 -0.015 0.000 2.131 183 L HA 0.011 4.351 4.340 0.000 0.000 0.206 183 L C 2.075 178.904 176.870 -0.068 0.000 1.087 183 L CA 1.644 56.426 54.840 -0.095 0.000 0.767 183 L CB -0.965 41.069 42.059 -0.042 0.000 0.917 183 L HN 0.746 nan 8.230 nan 0.000 0.441 184 D N 0.401 120.833 120.400 0.053 0.000 2.092 184 D HA -0.182 4.458 4.640 0.000 0.000 0.193 184 D C 2.173 178.545 176.300 0.120 0.000 0.994 184 D CA 1.640 55.708 54.000 0.113 0.000 0.828 184 D CB 0.062 40.911 40.800 0.081 0.000 0.963 184 D HN 0.347 nan 8.370 nan 0.000 0.450 185 A N 0.252 123.122 122.820 0.084 0.000 1.930 185 A HA -0.116 4.204 4.320 0.000 0.000 0.217 185 A C 2.168 179.919 177.584 0.279 0.000 1.175 185 A CA 0.938 53.033 52.037 0.095 0.000 0.627 185 A CB -0.668 18.304 19.000 -0.046 0.000 0.815 185 A HN 0.239 nan 8.150 nan 0.000 0.443 186 L N -0.974 120.401 121.223 0.253 0.000 2.093 186 L HA -0.125 4.215 4.340 0.000 0.000 0.208 186 L C 2.378 179.399 176.870 0.252 0.000 1.085 186 L CA 1.898 56.884 54.840 0.243 0.000 0.755 186 L CB -0.589 41.422 42.059 -0.080 0.000 0.904 186 L HN 0.482 nan 8.230 nan 0.000 0.435 187 H N -1.022 118.190 119.070 0.237 0.000 2.357 187 H HA -0.050 4.506 4.556 0.000 0.000 0.301 187 H C 2.480 177.916 175.328 0.180 0.000 1.082 187 H CA 1.560 57.728 56.048 0.201 0.000 1.342 187 H CB -0.664 29.179 29.762 0.134 0.000 1.389 187 H HN 0.523 nan 8.280 nan 0.000 0.511 188 S N -0.132 115.753 115.700 0.307 0.000 2.383 188 S HA -0.167 4.303 4.470 0.000 0.000 0.227 188 S C 2.178 176.881 174.600 0.172 0.000 1.026 188 S CA 0.878 59.220 58.200 0.238 0.000 0.981 188 S CB -0.756 62.594 63.200 0.250 0.000 0.818 188 S HN 0.571 nan 8.310 nan 0.000 0.472 189 W N 1.590 122.944 121.300 0.090 0.000 2.335 189 W HA -0.158 4.502 4.660 -0.000 0.000 0.311 189 W C 2.214 178.786 176.519 0.089 0.000 1.213 189 W CA 1.464 58.878 57.345 0.114 0.000 1.274 189 W CB -0.834 28.794 29.460 0.281 0.000 1.148 189 W HN 0.342 nan 8.180 nan 0.000 0.498 190 Y N 1.995 122.350 120.300 0.092 0.000 2.097 190 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 190 Y C 2.255 177.958 175.900 -0.329 0.000 1.152 190 Y CA 2.606 60.603 58.100 -0.171 0.000 1.136 190 Y CB -1.073 37.432 38.460 0.075 0.000 0.975 190 Y HN -0.073 nan 8.280 nan 0.000 0.498 191 N N 0.337 118.773 118.700 -0.440 0.000 2.188 191 N HA -0.156 4.584 4.740 0.000 0.000 0.184 191 N C 1.869 176.921 175.510 -0.764 0.000 1.018 191 N CA 1.342 53.883 53.050 -0.847 0.000 0.858 191 N CB -0.674 36.939 38.487 -1.456 0.000 0.989 191 N HN 0.440 nan 8.380 nan 0.000 0.426 192 L N 1.674 122.629 121.223 -0.446 0.000 1.994 192 L HA -0.037 4.303 4.340 0.000 0.000 0.208 192 L C 1.646 178.425 176.870 -0.151 0.000 1.071 192 L CA 1.696 56.468 54.840 -0.113 0.000 0.745 192 L CB -0.801 41.275 42.059 0.028 0.000 0.892 192 L HN 0.103 nan 8.230 nan 0.000 0.431 193 N N -0.267 118.213 118.700 -0.366 0.000 2.166 193 N HA -0.220 4.520 4.740 0.000 0.000 0.186 193 N C 1.854 177.176 175.510 -0.313 0.000 1.019 193 N CA 1.377 54.229 53.050 -0.331 0.000 0.856 193 N CB -0.072 37.989 38.487 -0.709 0.000 0.993 193 N HN 0.266 nan 8.380 nan 0.000 0.426 194 K N 0.495 120.548 120.400 -0.579 0.000 2.062 194 K HA 0.067 4.387 4.320 0.000 0.000 0.205 194 K C 1.778 178.031 176.600 -0.578 0.000 1.051 194 K CA 1.307 57.239 56.287 -0.591 0.000 0.941 194 K CB -0.270 31.711 32.500 -0.865 0.000 0.719 194 K HN -0.044 nan 8.250 nan 0.000 0.440 195 T N -0.632 113.611 114.554 -0.518 0.000 3.023 195 T HA 0.057 4.407 4.350 0.000 0.000 0.249 195 T C -0.559 173.940 174.700 -0.334 0.000 1.050 195 T CA 0.212 62.089 62.100 -0.372 0.000 1.088 195 T CB -0.011 68.744 68.868 -0.187 0.000 0.946 195 T HN 0.335 nan 8.240 nan 0.000 0.480 196 H N 0.768 119.814 119.070 -0.041 0.000 3.010 196 H HA -0.114 4.442 4.556 0.000 0.000 0.272 196 H C 0.152 175.524 175.328 0.073 0.000 1.151 196 H CA 0.604 56.655 56.048 0.005 0.000 1.159 196 H CB -2.014 27.740 29.762 -0.013 0.000 1.295 196 H HN 0.412 nan 8.280 nan 0.000 0.344 197 K N 1.488 122.036 120.400 0.247 0.000 2.276 197 K HA 0.118 4.438 4.320 0.000 0.000 0.283 197 K C -1.439 175.289 176.600 0.213 0.000 1.044 197 K CA -1.351 55.065 56.287 0.217 0.000 0.944 197 K CB 1.148 33.775 32.500 0.211 0.000 1.012 197 K HN -0.016 nan 8.250 nan 0.000 0.472 198 P HA -0.165 nan 4.420 nan 0.000 0.229 198 P C 0.693 178.135 177.300 0.237 0.000 1.160 198 P CA 0.911 64.106 63.100 0.159 0.000 0.777 198 P CB 0.101 31.909 31.700 0.178 0.000 0.814 199 E N -0.593 119.667 120.200 0.101 0.000 2.209 199 E HA -0.232 4.118 4.350 0.000 0.000 0.196 199 E C 1.106 177.711 176.600 0.008 0.000 0.993 199 E CA 1.216 57.641 56.400 0.042 0.000 0.819 199 E CB -1.098 28.436 29.700 -0.276 0.000 0.745 199 E HN 0.238 nan 8.360 nan 0.000 0.477 200 Y N -0.460 119.932 120.300 0.154 0.000 2.475 200 Y HA 0.029 4.579 4.550 0.000 0.000 0.289 200 Y C 1.913 177.840 175.900 0.045 0.000 1.121 200 Y CA 0.554 58.708 58.100 0.089 0.000 1.257 200 Y CB -0.373 38.122 38.460 0.057 0.000 1.026 200 Y HN 0.152 nan 8.280 nan 0.000 0.555 201 F N -0.426 119.535 119.950 0.018 0.000 2.128 201 F HA -0.148 4.379 4.527 0.000 0.000 0.295 201 F C 1.629 177.298 175.800 -0.218 0.000 1.100 201 F CA 1.285 59.183 58.000 -0.170 0.000 1.260 201 F CB -0.661 38.136 39.000 -0.338 0.000 1.009 201 F HN -0.070 nan 8.300 nan 0.000 0.476 202 F N 1.075 120.988 119.950 -0.062 0.000 2.186 202 F HA -0.154 4.373 4.527 0.000 0.000 0.299 202 F C 2.554 178.268 175.800 -0.143 0.000 1.090 202 F CA 1.523 59.437 58.000 -0.144 0.000 1.307 202 F CB -1.287 37.715 39.000 0.004 0.000 1.019 202 F HN 0.040 nan 8.300 nan 0.000 0.489 203 Q N -0.152 119.709 119.800 0.102 0.000 2.030 203 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 203 Q C 2.282 178.271 176.000 -0.019 0.000 0.986 203 Q CA 1.812 57.653 55.803 0.063 0.000 0.843 203 Q CB -0.603 28.220 28.738 0.140 0.000 0.904 203 Q HN 0.376 nan 8.270 nan 0.000 0.420 204 L N 0.059 121.231 121.223 -0.084 0.000 2.017 204 L HA -0.178 4.162 4.340 0.000 0.000 0.208 204 L C 2.077 178.772 176.870 -0.292 0.000 1.073 204 L CA 1.698 56.428 54.840 -0.183 0.000 0.745 204 L CB -0.380 41.547 42.059 -0.220 0.000 0.894 204 L HN 0.251 nan 8.230 nan 0.000 0.432 205 M N -0.432 118.930 119.600 -0.398 0.000 2.202 205 M HA -0.180 4.300 4.480 0.000 0.000 0.262 205 M C 1.734 177.939 176.300 -0.158 0.000 1.063 205 M CA 1.363 56.465 55.300 -0.330 0.000 1.097 205 M CB -1.385 30.933 32.600 -0.469 0.000 1.382 205 M HN 0.429 nan 8.290 nan 0.000 0.413 206 N N -0.504 118.131 118.700 -0.109 0.000 2.353 206 N HA 0.058 4.798 4.740 0.000 0.000 0.185 206 N C 1.076 176.563 175.510 -0.037 0.000 1.098 206 N CA 0.390 53.412 53.050 -0.047 0.000 0.872 206 N CB 0.411 38.892 38.487 -0.011 0.000 0.970 206 N HN 0.267 nan 8.380 nan 0.000 0.467 207 S N 0.662 116.329 115.700 -0.055 0.000 2.497 207 S HA 0.177 4.647 4.470 0.000 0.000 0.218 207 S C 1.127 175.692 174.600 -0.058 0.000 1.023 207 S CA -0.394 57.785 58.200 -0.035 0.000 0.913 207 S CB 0.523 63.714 63.200 -0.014 0.000 0.800 207 S HN 0.325 nan 8.310 nan 0.000 0.505 208 I N 0.916 121.428 120.570 -0.097 0.000 2.779 208 I HA 0.287 4.457 4.170 0.000 0.000 0.285 208 I C 0.510 176.598 176.117 -0.050 0.000 1.134 208 I CA -0.264 60.973 61.300 -0.104 0.000 1.398 208 I CB 0.109 38.036 38.000 -0.123 0.000 1.404 208 I HN 0.263 nan 8.210 nan 0.000 0.587 209 N N 2.720 121.400 118.700 -0.034 0.000 2.816 209 N HA -0.171 4.569 4.740 0.000 0.000 0.247 209 N C -0.869 174.638 175.510 -0.005 0.000 1.100 209 N CA 0.604 53.650 53.050 -0.007 0.000 0.687 209 N CB -0.286 38.200 38.487 -0.002 0.000 1.003 209 N HN 0.819 nan 8.380 nan 0.000 0.554 210 K N 0.000 120.395 120.400 -0.008 0.000 2.780 210 K HA 0.000 4.320 4.320 0.000 0.000 0.191 210 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 210 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543