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 1q23_1_G DATA FIRST_RESID 6 DATA SEQUENCE TGYTTVDISQ WHRKEHFEAF QSVAQCTYNQ TVQLDITAFL KTVKKNKHKF DATA SEQUENCE YPAFIHILAR LMNAHPEFRM AMKDGELVIW DSVHPCYTVF HEQTETFSSL DATA SEQUENCE WSEYHDDFRQ FLHIYSQDVA CYGENLAYFP KGFIENMFFV SANPWVSFTS DATA SEQUENCE FDLNVANMDN FFAPVFTMGK YYTQGDKVLM PLAIQVHHAV CDGFHVGRML DATA SEQUENCE NELQQYCDEW QGG 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.880 174.700 0.300 0.000 1.109 6 T CA 0.000 62.194 62.100 0.156 0.000 1.349 6 T CB 0.000 68.893 68.868 0.042 0.000 0.612 7 G N 2.114 111.062 108.800 0.246 0.000 2.448 7 G HA2 0.704 4.664 3.960 -0.001 0.000 0.285 7 G HA3 0.704 4.664 3.960 -0.001 0.000 0.285 7 G C -0.824 174.272 174.900 0.327 0.000 1.176 7 G CA -0.840 44.367 45.100 0.179 0.000 0.852 7 G HN 1.139 nan 8.290 nan 0.000 0.530 8 Y N -1.716 118.660 120.300 0.127 0.000 2.705 8 Y HA 0.786 5.336 4.550 -0.001 0.000 0.332 8 Y C -0.327 175.545 175.900 -0.045 0.000 1.221 8 Y CA -1.223 56.901 58.100 0.042 0.000 1.059 8 Y CB 1.432 39.838 38.460 -0.090 0.000 1.298 8 Y HN 0.698 nan 8.280 nan 0.000 0.459 9 T N 0.012 114.628 114.554 0.104 0.000 2.841 9 T HA 0.527 4.877 4.350 -0.001 0.000 0.283 9 T C -0.832 173.895 174.700 0.044 0.000 1.000 9 T CA -0.449 61.656 62.100 0.009 0.000 0.977 9 T CB 1.246 70.073 68.868 -0.068 0.000 0.979 9 T HN 0.820 nan 8.240 nan 0.000 0.446 10 T N 3.666 118.240 114.554 0.032 0.000 2.884 10 T HA 0.403 4.752 4.350 -0.001 0.000 0.298 10 T C 0.148 174.757 174.700 -0.152 0.000 0.998 10 T CA -0.362 61.722 62.100 -0.026 0.000 1.124 10 T CB 0.768 69.642 68.868 0.009 0.000 0.931 10 T HN 0.593 nan 8.240 nan 0.000 0.531 11 V N 3.677 123.436 119.914 -0.258 0.000 2.498 11 V HA 0.123 4.242 4.120 -0.001 0.000 0.279 11 V C 0.665 176.585 176.094 -0.290 0.000 1.048 11 V CA -0.603 61.469 62.300 -0.380 0.000 0.967 11 V CB 1.370 32.798 31.823 -0.660 0.000 0.988 11 V HN 0.805 nan 8.190 nan 0.000 0.473 12 D N 4.347 124.597 120.400 -0.251 0.000 2.416 12 D HA 0.165 4.805 4.640 -0.001 0.000 0.240 12 D C 1.119 177.335 176.300 -0.139 0.000 1.250 12 D CA 0.190 54.093 54.000 -0.161 0.000 0.967 12 D CB 0.640 41.367 40.800 -0.120 0.000 1.059 12 D HN 0.484 nan 8.370 nan 0.000 0.512 13 I N 1.843 122.358 120.570 -0.093 0.000 2.361 13 I HA -0.280 3.889 4.170 -0.001 0.000 0.251 13 I C 2.271 178.453 176.117 0.108 0.000 1.133 13 I CA 0.856 62.173 61.300 0.028 0.000 1.413 13 I CB -0.012 38.018 38.000 0.049 0.000 1.073 13 I HN 0.325 nan 8.210 nan 0.000 0.424 14 S N -0.070 115.654 115.700 0.040 0.000 2.436 14 S HA -0.104 4.365 4.470 -0.001 0.000 0.228 14 S C 1.736 176.354 174.600 0.029 0.000 1.014 14 S CA 0.419 58.645 58.200 0.042 0.000 0.950 14 S CB -0.048 63.164 63.200 0.020 0.000 0.784 14 S HN 0.382 nan 8.310 nan 0.000 0.504 15 Q N -0.380 119.424 119.800 0.005 0.000 2.403 15 Q HA 0.207 4.546 4.340 -0.001 0.000 0.203 15 Q C -0.560 175.420 176.000 -0.034 0.000 0.932 15 Q CA -0.044 55.735 55.803 -0.039 0.000 0.945 15 Q CB -0.172 28.529 28.738 -0.063 0.000 1.045 15 Q HN 0.686 nan 8.270 nan 0.000 0.511 16 W N 1.738 122.929 121.300 -0.181 0.000 2.311 16 W HA 0.133 4.793 4.660 -0.001 0.000 0.310 16 W C 0.991 177.435 176.519 -0.125 0.000 1.274 16 W CA -0.853 56.384 57.345 -0.180 0.000 1.215 16 W CB 0.490 29.871 29.460 -0.133 0.000 1.227 16 W HN 0.182 nan 8.180 nan 0.000 0.523 17 H N 3.811 122.932 119.070 0.084 0.000 2.456 17 H HA -0.019 4.536 4.556 -0.001 0.000 0.296 17 H C 1.563 176.718 175.328 -0.288 0.000 1.079 17 H CA 1.445 57.443 56.048 -0.084 0.000 1.322 17 H CB 0.282 30.011 29.762 -0.054 0.000 1.388 17 H HN 0.375 nan 8.280 nan 0.000 0.538 18 R N 1.202 121.289 120.500 -0.688 0.000 2.317 18 R HA -0.003 4.336 4.340 -0.001 0.000 0.208 18 R C 2.092 178.038 176.300 -0.590 0.000 0.914 18 R CA 0.089 55.655 56.100 -0.890 0.000 1.060 18 R CB 0.252 29.703 30.300 -1.415 0.000 1.015 18 R HN 0.429 nan 8.270 nan 0.000 0.498 19 K N 1.200 121.412 120.400 -0.312 0.000 2.127 19 K HA -0.259 4.061 4.320 -0.001 0.000 0.208 19 K C 1.683 178.314 176.600 0.052 0.000 1.047 19 K CA 1.937 58.238 56.287 0.023 0.000 0.927 19 K CB -0.122 32.471 32.500 0.156 0.000 0.716 19 K HN 0.178 nan 8.250 nan 0.000 0.450 20 E N -0.044 120.161 120.200 0.009 0.000 2.285 20 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 20 E C 1.352 177.770 176.600 -0.303 0.000 0.997 20 E CA 0.761 57.081 56.400 -0.132 0.000 0.845 20 E CB 0.084 29.659 29.700 -0.209 0.000 0.782 20 E HN 0.591 nan 8.360 nan 0.000 0.491 21 H N -0.871 118.040 119.070 -0.266 0.000 2.355 21 H HA 0.021 4.576 4.556 -0.001 0.000 0.303 21 H C 1.507 176.661 175.328 -0.289 0.000 1.061 21 H CA 1.367 57.161 56.048 -0.424 0.000 1.368 21 H CB -0.449 29.212 29.762 -0.169 0.000 1.412 21 H HN 0.155 nan 8.280 nan 0.000 0.523 22 F N 1.878 121.780 119.950 -0.080 0.000 2.043 22 F HA -0.312 4.214 4.527 -0.001 0.000 0.297 22 F C 2.579 178.411 175.800 0.053 0.000 1.121 22 F CA 2.152 60.175 58.000 0.038 0.000 1.199 22 F CB -0.134 38.907 39.000 0.068 0.000 0.968 22 F HN 0.215 nan 8.300 nan 0.000 0.478 23 E N 0.213 120.456 120.200 0.071 0.000 2.065 23 E HA -0.325 4.024 4.350 -0.001 0.000 0.201 23 E C 2.143 178.638 176.600 -0.175 0.000 1.016 23 E CA 1.617 57.982 56.400 -0.058 0.000 0.818 23 E CB -0.482 29.219 29.700 0.002 0.000 0.749 23 E HN 0.504 nan 8.360 nan 0.000 0.453 24 A N -0.138 122.515 122.820 -0.279 0.000 1.930 24 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 24 A C 1.953 179.405 177.584 -0.220 0.000 1.175 24 A CA 1.183 53.013 52.037 -0.345 0.000 0.627 24 A CB -0.727 17.931 19.000 -0.569 0.000 0.815 24 A HN 0.442 nan 8.150 nan 0.000 0.443 25 F N -1.061 118.826 119.950 -0.104 0.000 2.615 25 F HA -0.021 4.506 4.527 -0.001 0.000 0.297 25 F C 2.430 178.225 175.800 -0.007 0.000 1.124 25 F CA 0.227 58.199 58.000 -0.047 0.000 1.451 25 F CB 0.256 39.256 39.000 0.001 0.000 1.103 25 F HN 0.165 nan 8.300 nan 0.000 0.569 26 Q N 0.057 119.836 119.800 -0.035 0.000 2.425 26 Q HA -0.003 4.337 4.340 -0.001 0.000 0.204 26 Q C 1.502 177.501 176.000 -0.002 0.000 0.933 26 Q CA 0.886 56.636 55.803 -0.087 0.000 0.939 26 Q CB 0.327 28.797 28.738 -0.446 0.000 1.044 26 Q HN 0.483 nan 8.270 nan 0.000 0.513 27 S N -1.757 113.944 115.700 0.003 0.000 3.571 27 S HA 0.040 4.509 4.470 -0.001 0.000 0.175 27 S C 1.326 175.940 174.600 0.024 0.000 0.907 27 S CA 0.315 58.518 58.200 0.005 0.000 1.087 27 S CB -0.572 62.613 63.200 -0.025 0.000 1.471 27 S HN 0.022 nan 8.310 nan 0.000 0.877 28 V N 0.970 120.884 119.914 0.000 0.000 3.235 28 V HA 0.621 4.740 4.120 -0.001 0.000 0.259 28 V C 1.468 177.581 176.094 0.032 0.000 1.133 28 V CA 1.111 63.416 62.300 0.009 0.000 1.128 28 V CB -0.217 31.599 31.823 -0.011 0.000 0.757 28 V HN 0.857 nan 8.190 nan 0.000 0.469 29 A N 0.126 122.978 122.820 0.053 0.000 2.610 29 A HA 0.350 4.669 4.320 -0.001 0.000 0.286 29 A C 0.907 178.637 177.584 0.243 0.000 1.306 29 A CA -0.236 51.882 52.037 0.135 0.000 0.942 29 A CB -0.504 18.575 19.000 0.130 0.000 1.112 29 A HN 0.686 nan 8.150 nan 0.000 0.527 30 Q N 0.774 120.674 119.800 0.168 0.000 2.263 30 Q HA 0.305 4.644 4.340 -0.001 0.000 0.289 30 Q C -0.338 175.699 176.000 0.061 0.000 1.061 30 Q CA 0.572 56.469 55.803 0.156 0.000 0.927 30 Q CB 0.129 28.956 28.738 0.147 0.000 1.154 30 Q HN 0.811 nan 8.270 nan 0.000 0.378 31 C N 0.526 119.797 119.300 -0.049 0.000 3.307 31 C HA 0.760 5.220 4.460 -0.001 0.000 0.333 31 C C -0.432 174.434 174.990 -0.207 0.000 1.291 31 C CA -0.958 58.020 59.018 -0.065 0.000 1.273 31 C CB 1.537 29.294 27.740 0.029 0.000 1.580 31 C HN 0.771 nan 8.230 nan 0.000 0.481 32 T N 0.607 115.101 114.554 -0.100 0.000 2.930 32 T HA 0.924 5.274 4.350 -0.001 0.000 0.290 32 T C -1.380 173.342 174.700 0.037 0.000 1.052 32 T CA -0.254 61.774 62.100 -0.121 0.000 1.017 32 T CB 1.335 70.178 68.868 -0.042 0.000 1.137 32 T HN 1.270 nan 8.240 nan 0.000 0.511 33 Y N -0.118 120.140 120.300 -0.071 0.000 2.638 33 Y HA 0.715 5.265 4.550 -0.001 0.000 0.335 33 Y C -0.907 174.973 175.900 -0.033 0.000 1.155 33 Y CA -1.291 56.775 58.100 -0.057 0.000 1.046 33 Y CB 1.225 39.635 38.460 -0.083 0.000 1.303 33 Y HN 0.365 nan 8.280 nan 0.000 0.460 34 N N 1.775 120.535 118.700 0.100 0.000 2.238 34 N HA 0.362 5.102 4.740 -0.001 0.000 0.302 34 N C -1.868 173.714 175.510 0.121 0.000 1.072 34 N CA -0.717 52.364 53.050 0.052 0.000 0.792 34 N CB 2.709 41.225 38.487 0.049 0.000 1.425 34 N HN 0.842 nan 8.380 nan 0.000 0.478 35 Q N -0.276 119.588 119.800 0.107 0.000 2.377 35 Q HA 0.555 4.894 4.340 -0.001 0.000 0.279 35 Q C -1.603 174.491 176.000 0.156 0.000 1.049 35 Q CA -0.710 55.172 55.803 0.132 0.000 0.825 35 Q CB 1.761 30.583 28.738 0.140 0.000 1.401 35 Q HN 0.258 nan 8.270 nan 0.000 0.404 36 T N 1.531 116.193 114.554 0.181 0.000 2.841 36 T HA 0.560 4.909 4.350 -0.001 0.000 0.283 36 T C -1.229 173.588 174.700 0.195 0.000 1.000 36 T CA -0.512 61.737 62.100 0.249 0.000 0.977 36 T CB 1.745 70.807 68.868 0.322 0.000 0.979 36 T HN 0.449 nan 8.240 nan 0.000 0.446 37 V N 2.999 123.026 119.914 0.189 0.000 2.864 37 V HA 0.478 4.598 4.120 -0.001 0.000 0.314 37 V C -1.083 175.085 176.094 0.123 0.000 1.073 37 V CA -0.804 61.580 62.300 0.138 0.000 0.956 37 V CB 2.246 34.142 31.823 0.121 0.000 1.023 37 V HN 0.714 nan 8.190 nan 0.000 0.435 38 Q N 3.913 123.773 119.800 0.101 0.000 2.465 38 Q HA 0.372 4.711 4.340 -0.001 0.000 0.237 38 Q C -0.681 175.345 176.000 0.043 0.000 1.051 38 Q CA -0.382 55.474 55.803 0.088 0.000 0.874 38 Q CB 1.128 29.947 28.738 0.135 0.000 1.207 38 Q HN 0.569 nan 8.270 nan 0.000 0.508 39 L N 2.005 123.247 121.223 0.031 0.000 2.395 39 L HA 0.272 4.612 4.340 -0.001 0.000 0.269 39 L C 0.014 176.882 176.870 -0.003 0.000 1.133 39 L CA 0.159 55.019 54.840 0.034 0.000 0.812 39 L CB 0.894 42.998 42.059 0.076 0.000 1.125 39 L HN 0.329 nan 8.230 nan 0.000 0.452 40 D N 4.828 125.234 120.400 0.011 0.000 2.443 40 D HA 0.172 4.812 4.640 -0.001 0.000 0.221 40 D C 0.424 176.740 176.300 0.026 0.000 1.097 40 D CA -0.224 53.771 54.000 -0.009 0.000 0.865 40 D CB 0.586 41.387 40.800 0.002 0.000 1.034 40 D HN 0.608 nan 8.370 nan 0.000 0.511 41 I N 0.808 121.386 120.570 0.014 0.000 3.889 41 I HA 0.149 4.318 4.170 -0.001 0.000 0.332 41 I C 1.177 177.344 176.117 0.085 0.000 1.493 41 I CA -0.529 60.842 61.300 0.117 0.000 1.158 41 I CB 0.324 38.445 38.000 0.202 0.000 1.117 41 I HN -0.017 nan 8.210 nan 0.000 0.411 42 T N 1.889 116.452 114.554 0.014 0.000 2.607 42 T HA -0.240 4.109 4.350 -0.001 0.000 0.267 42 T C 2.081 176.805 174.700 0.040 0.000 1.049 42 T CA 2.358 64.454 62.100 -0.007 0.000 1.162 42 T CB -0.241 68.621 68.868 -0.011 0.000 0.863 42 T HN 0.624 nan 8.240 nan 0.000 0.424 43 A N 0.338 123.207 122.820 0.081 0.000 2.066 43 A HA 0.101 4.421 4.320 -0.001 0.000 0.218 43 A C 1.976 179.654 177.584 0.156 0.000 1.157 43 A CA 0.928 53.020 52.037 0.092 0.000 0.670 43 A CB -0.779 18.278 19.000 0.095 0.000 0.804 43 A HN 0.488 nan 8.150 nan 0.000 0.453 44 F N 0.066 120.062 119.950 0.076 0.000 2.187 44 F HA 0.010 4.537 4.527 -0.001 0.000 0.295 44 F C 1.789 177.679 175.800 0.150 0.000 1.091 44 F CA 1.079 59.161 58.000 0.136 0.000 1.308 44 F CB -0.242 38.834 39.000 0.126 0.000 1.030 44 F HN 0.146 nan 8.300 nan 0.000 0.487 45 L N 0.431 121.704 121.223 0.084 0.000 2.042 45 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 45 L C 2.340 179.177 176.870 -0.055 0.000 1.076 45 L CA 1.780 56.615 54.840 -0.008 0.000 0.749 45 L CB -0.539 41.469 42.059 -0.084 0.000 0.893 45 L HN 0.196 nan 8.230 nan 0.000 0.432 46 K N -1.043 119.334 120.400 -0.038 0.000 2.063 46 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 46 K C 1.895 178.456 176.600 -0.066 0.000 1.048 46 K CA 2.020 58.281 56.287 -0.043 0.000 0.928 46 K CB -0.216 32.268 32.500 -0.026 0.000 0.713 46 K HN 0.345 nan 8.250 nan 0.000 0.442 47 T N 0.913 115.423 114.554 -0.074 0.000 2.701 47 T HA -0.111 4.239 4.350 -0.001 0.000 0.263 47 T C 2.016 176.641 174.700 -0.124 0.000 1.040 47 T CA 1.160 63.192 62.100 -0.114 0.000 1.147 47 T CB -0.257 68.560 68.868 -0.084 0.000 0.865 47 T HN -0.063 nan 8.240 nan 0.000 0.426 48 V N 1.397 121.237 119.914 -0.124 0.000 2.332 48 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 48 V C 2.473 178.547 176.094 -0.033 0.000 1.055 48 V CA 1.751 64.037 62.300 -0.022 0.000 1.038 48 V CB -0.443 31.294 31.823 -0.143 0.000 0.651 48 V HN 0.456 nan 8.190 nan 0.000 0.450 49 K N -0.378 119.994 120.400 -0.047 0.000 2.103 49 K HA -0.169 4.150 4.320 -0.001 0.000 0.204 49 K C 2.220 178.776 176.600 -0.073 0.000 1.052 49 K CA 1.346 57.612 56.287 -0.035 0.000 0.945 49 K CB -0.119 32.369 32.500 -0.020 0.000 0.722 49 K HN 0.289 nan 8.250 nan 0.000 0.443 50 K N 0.951 121.293 120.400 -0.097 0.000 2.062 50 K HA -0.023 4.297 4.320 -0.001 0.000 0.205 50 K C 0.653 177.160 176.600 -0.155 0.000 1.051 50 K CA 0.848 57.071 56.287 -0.106 0.000 0.941 50 K CB 0.174 32.615 32.500 -0.099 0.000 0.719 50 K HN 0.075 nan 8.250 nan 0.000 0.440 51 N N 0.481 119.038 118.700 -0.239 0.000 2.374 51 N HA 0.070 4.809 4.740 -0.001 0.000 0.284 51 N C -0.637 174.640 175.510 -0.388 0.000 1.280 51 N CA -0.078 52.733 53.050 -0.399 0.000 0.963 51 N CB 0.575 38.691 38.487 -0.618 0.000 1.141 51 N HN -0.116 nan 8.380 nan 0.000 0.565 52 K N 0.607 120.728 120.400 -0.464 0.000 2.762 52 K HA 0.275 4.594 4.320 -0.001 0.000 0.180 52 K C -1.252 175.302 176.600 -0.076 0.000 1.067 52 K CA -0.261 55.921 56.287 -0.176 0.000 0.973 52 K CB 0.007 32.458 32.500 -0.083 0.000 1.290 52 K HN 0.387 nan 8.250 nan 0.000 0.604 53 H N 0.829 119.961 119.070 0.103 0.000 2.472 53 H HA 0.316 4.872 4.556 -0.001 0.000 0.338 53 H C -0.092 175.335 175.328 0.166 0.000 1.133 53 H CA -0.740 55.417 56.048 0.180 0.000 1.216 53 H CB 1.154 31.064 29.762 0.247 0.000 1.497 53 H HN -0.033 nan 8.280 nan 0.000 0.500 54 K N 2.797 123.396 120.400 0.331 0.000 2.416 54 K HA -0.042 4.277 4.320 -0.001 0.000 0.283 54 K C 1.111 177.895 176.600 0.306 0.000 1.037 54 K CA 0.016 56.473 56.287 0.283 0.000 0.995 54 K CB 0.274 32.924 32.500 0.251 0.000 0.938 54 K HN 0.537 nan 8.250 nan 0.000 0.475 55 F N 3.457 123.519 119.950 0.187 0.000 2.045 55 F HA -0.396 4.130 4.527 -0.001 0.000 0.297 55 F C 2.041 178.037 175.800 0.328 0.000 1.114 55 F CA 1.914 60.044 58.000 0.217 0.000 1.207 55 F CB -0.271 38.858 39.000 0.215 0.000 0.964 55 F HN 0.679 nan 8.300 nan 0.000 0.486 56 Y N 1.946 122.434 120.300 0.312 0.000 2.089 56 Y HA -0.095 4.454 4.550 -0.001 0.000 0.282 56 Y C -0.640 175.265 175.900 0.007 0.000 1.139 56 Y CA 1.502 59.726 58.100 0.206 0.000 1.123 56 Y CB -2.071 36.515 38.460 0.209 0.000 0.980 56 Y HN 0.053 nan 8.280 nan 0.000 0.493 57 P HA -0.087 nan 4.420 nan 0.000 0.223 57 P C 1.066 178.341 177.300 -0.042 0.000 1.151 57 P CA 1.984 64.738 63.100 -0.576 0.000 0.787 57 P CB -0.169 30.771 31.700 -1.267 0.000 0.788 58 A N -0.335 122.506 122.820 0.035 0.000 1.872 58 A HA -0.124 4.195 4.320 -0.001 0.000 0.214 58 A C 2.116 179.581 177.584 -0.197 0.000 1.187 58 A CA 0.900 52.841 52.037 -0.160 0.000 0.614 58 A CB -1.777 16.993 19.000 -0.383 0.000 0.826 58 A HN 0.086 nan 8.150 nan 0.000 0.442 59 F N 0.637 120.456 119.950 -0.217 0.000 2.095 59 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 59 F C 2.027 177.607 175.800 -0.367 0.000 1.104 59 F CA 1.831 59.582 58.000 -0.414 0.000 1.232 59 F CB -0.185 38.552 39.000 -0.438 0.000 0.987 59 F HN 0.179 nan 8.300 nan 0.000 0.475 60 I N -0.721 119.755 120.570 -0.157 0.000 2.208 60 I HA -0.390 3.780 4.170 -0.001 0.000 0.245 60 I C 2.629 178.585 176.117 -0.268 0.000 1.097 60 I CA 1.797 62.985 61.300 -0.186 0.000 1.363 60 I CB -0.750 37.122 38.000 -0.213 0.000 1.051 60 I HN 0.283 nan 8.210 nan 0.000 0.413 61 H N 1.195 120.060 119.070 -0.341 0.000 2.387 61 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 61 H C 2.358 177.429 175.328 -0.429 0.000 1.099 61 H CA 1.816 57.596 56.048 -0.445 0.000 1.315 61 H CB 0.114 29.798 29.762 -0.131 0.000 1.380 61 H HN 0.307 nan 8.280 nan 0.000 0.513 62 I N 0.664 120.844 120.570 -0.650 0.000 2.252 62 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 62 I C 2.572 178.283 176.117 -0.677 0.000 1.102 62 I CA 0.686 61.559 61.300 -0.712 0.000 1.385 62 I CB -0.206 37.252 38.000 -0.903 0.000 1.064 62 I HN 0.220 nan 8.210 nan 0.000 0.414 63 L N 0.642 121.393 121.223 -0.787 0.000 2.079 63 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 63 L C 2.792 179.305 176.870 -0.595 0.000 1.081 63 L CA 1.453 55.824 54.840 -0.781 0.000 0.752 63 L CB -0.808 40.785 42.059 -0.776 0.000 0.896 63 L HN 0.247 nan 8.230 nan 0.000 0.433 64 A N -0.059 122.526 122.820 -0.392 0.000 2.014 64 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 64 A C 2.395 179.634 177.584 -0.575 0.000 1.163 64 A CA 0.887 52.714 52.037 -0.350 0.000 0.652 64 A CB -0.328 18.600 19.000 -0.119 0.000 0.808 64 A HN 0.327 nan 8.150 nan 0.000 0.449 65 R N -0.363 119.865 120.500 -0.453 0.000 2.081 65 R HA -0.038 4.301 4.340 -0.001 0.000 0.235 65 R C 1.961 178.102 176.300 -0.265 0.000 1.131 65 R CA 1.405 57.338 56.100 -0.278 0.000 0.960 65 R CB -0.632 29.564 30.300 -0.174 0.000 0.856 65 R HN 0.479 nan 8.270 nan 0.000 0.436 66 L N 0.296 121.334 121.223 -0.309 0.000 2.056 66 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 66 L C 2.593 179.326 176.870 -0.229 0.000 1.078 66 L CA 0.921 55.611 54.840 -0.250 0.000 0.749 66 L CB -0.323 41.511 42.059 -0.374 0.000 0.901 66 L HN 0.152 nan 8.230 nan 0.000 0.433 67 M N -0.729 118.586 119.600 -0.475 0.000 2.213 67 M HA -0.147 4.333 4.480 -0.001 0.000 0.263 67 M C 1.459 177.605 176.300 -0.257 0.000 1.062 67 M CA 1.398 56.439 55.300 -0.432 0.000 1.105 67 M CB -1.136 30.888 32.600 -0.960 0.000 1.385 67 M HN 0.276 nan 8.290 nan 0.000 0.417 68 N N 0.083 118.539 118.700 -0.406 0.000 2.370 68 N HA 0.166 4.905 4.740 -0.001 0.000 0.198 68 N C 0.873 176.262 175.510 -0.201 0.000 1.156 68 N CA 0.362 53.195 53.050 -0.362 0.000 0.839 68 N CB 0.502 38.575 38.487 -0.689 0.000 0.989 68 N HN 0.280 nan 8.380 nan 0.000 0.468 69 A N -0.435 122.270 122.820 -0.192 0.000 2.469 69 A HA 0.156 4.475 4.320 -0.001 0.000 0.245 69 A C -0.125 177.233 177.584 -0.376 0.000 1.221 69 A CA 0.091 51.958 52.037 -0.283 0.000 0.946 69 A CB 0.377 19.146 19.000 -0.385 0.000 1.049 69 A HN 0.145 nan 8.150 nan 0.000 0.529 70 H N -0.318 118.786 119.070 0.056 0.000 2.924 70 H HA 0.237 4.793 4.556 -0.001 0.000 0.333 70 H C -2.298 172.999 175.328 -0.052 0.000 0.979 70 H CA -1.422 54.641 56.048 0.025 0.000 1.326 70 H CB 2.056 31.853 29.762 0.058 0.000 1.600 70 H HN 0.055 nan 8.280 nan 0.000 0.520 71 P HA -0.148 nan 4.420 nan 0.000 0.221 71 P C 1.187 178.407 177.300 -0.132 0.000 1.150 71 P CA 0.967 64.043 63.100 -0.039 0.000 0.800 71 P CB 0.463 32.132 31.700 -0.053 0.000 0.787 72 E N 0.299 120.341 120.200 -0.263 0.000 2.331 72 E HA -0.181 4.168 4.350 -0.001 0.000 0.199 72 E C 1.294 177.641 176.600 -0.421 0.000 1.008 72 E CA 1.025 57.171 56.400 -0.424 0.000 0.843 72 E CB -1.276 28.000 29.700 -0.706 0.000 0.761 72 E HN 0.368 nan 8.360 nan 0.000 0.507 73 F N 0.592 120.524 119.950 -0.030 0.000 2.765 73 F HA 0.270 4.796 4.527 -0.001 0.000 0.302 73 F C 1.780 177.576 175.800 -0.007 0.000 1.111 73 F CA -0.127 57.844 58.000 -0.048 0.000 1.359 73 F CB 0.362 39.306 39.000 -0.092 0.000 1.097 73 F HN -0.163 nan 8.300 nan 0.000 0.577 74 R N -0.237 120.343 120.500 0.132 0.000 2.629 74 R HA 0.295 4.634 4.340 -0.001 0.000 0.386 74 R C -0.008 176.375 176.300 0.138 0.000 1.071 74 R CA -0.208 56.021 56.100 0.216 0.000 1.104 74 R CB 0.364 30.778 30.300 0.189 0.000 1.370 74 R HN 0.232 nan 8.270 nan 0.000 0.574 75 M N 0.976 120.614 119.600 0.064 0.000 2.241 75 M HA 0.356 4.836 4.480 -0.001 0.000 0.335 75 M C -0.022 176.385 176.300 0.178 0.000 1.122 75 M CA 0.220 55.518 55.300 -0.004 0.000 1.164 75 M CB 1.352 33.910 32.600 -0.070 0.000 1.459 75 M HN 0.153 nan 8.290 nan 0.000 0.461 76 A N 2.714 125.531 122.820 -0.005 0.000 2.604 76 A HA 0.730 5.049 4.320 -0.001 0.000 0.295 76 A C -1.511 176.016 177.584 -0.094 0.000 1.067 76 A CA -0.810 51.228 52.037 0.002 0.000 0.683 76 A CB 1.476 20.460 19.000 -0.027 0.000 1.281 76 A HN 0.698 nan 8.150 nan 0.000 0.407 77 M N 1.601 121.141 119.600 -0.101 0.000 2.180 77 M HA 0.544 5.023 4.480 -0.001 0.000 0.358 77 M C -0.254 175.973 176.300 -0.122 0.000 1.233 77 M CA -0.129 55.120 55.300 -0.084 0.000 1.114 77 M CB 0.197 32.735 32.600 -0.104 0.000 1.594 77 M HN 0.647 nan 8.290 nan 0.000 0.467 78 K N 3.376 123.681 120.400 -0.159 0.000 2.581 78 K HA 0.323 4.643 4.320 -0.001 0.000 0.249 78 K C -1.077 175.456 176.600 -0.110 0.000 0.966 78 K CA -0.323 55.872 56.287 -0.152 0.000 0.811 78 K CB 0.964 33.268 32.500 -0.326 0.000 1.223 78 K HN 0.720 nan 8.250 nan 0.000 0.438 79 D N 3.527 123.899 120.400 -0.048 0.000 2.811 79 D HA -0.205 4.434 4.640 -0.001 0.000 0.231 79 D C 0.687 176.977 176.300 -0.017 0.000 1.157 79 D CA 2.098 56.084 54.000 -0.023 0.000 0.716 79 D CB -1.106 39.683 40.800 -0.018 0.000 1.077 79 D HN 1.158 nan 8.370 nan 0.000 0.428 80 G N -0.496 108.296 108.800 -0.013 0.000 2.176 80 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.253 80 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.253 80 G C 0.066 174.974 174.900 0.014 0.000 0.979 80 G CA 0.568 45.673 45.100 0.010 0.000 0.641 80 G HN 0.494 nan 8.290 nan 0.000 0.530 81 E N -0.834 119.351 120.200 -0.025 0.000 2.256 81 E HA 0.626 4.975 4.350 -0.001 0.000 0.267 81 E C -0.689 175.860 176.600 -0.085 0.000 0.892 81 E CA -1.120 55.256 56.400 -0.040 0.000 0.775 81 E CB 2.181 31.843 29.700 -0.063 0.000 1.207 81 E HN 0.154 nan 8.360 nan 0.000 0.420 82 L N 2.973 124.142 121.223 -0.090 0.000 2.319 82 L HA 0.348 4.688 4.340 -0.001 0.000 0.280 82 L C -1.136 175.566 176.870 -0.281 0.000 1.099 82 L CA -0.025 54.720 54.840 -0.158 0.000 0.828 82 L CB 0.986 42.882 42.059 -0.271 0.000 1.150 82 L HN 0.298 nan 8.230 nan 0.000 0.442 83 V N 6.024 125.721 119.914 -0.361 0.000 3.001 83 V HA 0.540 4.659 4.120 -0.001 0.000 0.314 83 V C -0.397 175.406 176.094 -0.485 0.000 1.099 83 V CA -0.653 61.373 62.300 -0.457 0.000 0.989 83 V CB 2.385 33.749 31.823 -0.766 0.000 1.040 83 V HN 0.615 nan 8.190 nan 0.000 0.434 84 I N 1.773 122.120 120.570 -0.371 0.000 2.439 84 I HA 0.336 4.506 4.170 -0.001 0.000 0.285 84 I C -0.848 175.169 176.117 -0.167 0.000 1.021 84 I CA -0.274 60.856 61.300 -0.284 0.000 1.091 84 I CB 1.517 39.414 38.000 -0.170 0.000 1.242 84 I HN 0.619 nan 8.210 nan 0.000 0.439 85 W N 5.173 126.501 121.300 0.047 0.000 2.148 85 W HA 0.092 4.751 4.660 -0.001 0.000 0.347 85 W C 1.191 177.731 176.519 0.034 0.000 1.288 85 W CA -0.470 56.919 57.345 0.074 0.000 1.252 85 W CB 0.270 29.751 29.460 0.034 0.000 1.156 85 W HN 0.491 nan 8.180 nan 0.000 0.580 86 D N 0.585 121.169 120.400 0.308 0.000 2.117 86 D HA -0.079 4.560 4.640 -0.001 0.000 0.197 86 D C 0.287 176.658 176.300 0.119 0.000 0.987 86 D CA 1.277 55.376 54.000 0.165 0.000 0.829 86 D CB 0.032 40.923 40.800 0.152 0.000 0.961 86 D HN 0.105 nan 8.370 nan 0.000 0.460 87 S N -1.086 114.680 115.700 0.111 0.000 2.549 87 S HA 0.561 5.030 4.470 -0.001 0.000 0.280 87 S C -0.679 173.798 174.600 -0.204 0.000 1.109 87 S CA -0.924 57.234 58.200 -0.070 0.000 0.905 87 S CB 2.657 65.811 63.200 -0.076 0.000 1.081 87 S HN 0.022 nan 8.310 nan 0.000 0.477 88 V N 0.570 120.288 119.914 -0.327 0.000 2.769 88 V HA 0.700 4.819 4.120 -0.001 0.000 0.312 88 V C -1.046 174.795 176.094 -0.421 0.000 1.061 88 V CA -0.708 61.390 62.300 -0.338 0.000 0.931 88 V CB 1.615 33.410 31.823 -0.046 0.000 1.010 88 V HN 0.923 nan 8.190 nan 0.000 0.433 89 H N 2.965 122.071 119.070 0.059 0.000 2.492 89 H HA 0.527 5.083 4.556 -0.001 0.000 0.345 89 H C -2.685 172.660 175.328 0.029 0.000 1.136 89 H CA -2.082 54.057 56.048 0.151 0.000 1.202 89 H CB 2.320 32.176 29.762 0.157 0.000 1.524 89 H HN 0.530 nan 8.280 nan 0.000 0.506 90 P HA -0.006 nan 4.420 nan 0.000 0.271 90 P C -0.140 177.111 177.300 -0.083 0.000 1.220 90 P CA -0.073 62.739 63.100 -0.480 0.000 0.768 90 P CB 0.548 32.243 31.700 -0.007 0.000 0.848 91 C N 6.951 126.086 119.300 -0.275 0.000 2.281 91 C HA 0.634 5.094 4.460 -0.001 0.000 0.323 91 C C -0.562 174.470 174.990 0.070 0.000 1.270 91 C CA -0.439 58.554 59.018 -0.042 0.000 1.559 91 C CB -1.631 26.112 27.740 0.005 0.000 2.239 91 C HN 0.602 nan 8.230 nan 0.000 0.488 92 Y N 2.978 123.397 120.300 0.197 0.000 2.562 92 Y HA 0.774 5.323 4.550 -0.001 0.000 0.343 92 Y C 0.322 176.422 175.900 0.333 0.000 1.025 92 Y CA -1.028 57.229 58.100 0.262 0.000 1.082 92 Y CB 0.200 38.779 38.460 0.197 0.000 1.264 92 Y HN 0.603 nan 8.280 nan 0.000 0.478 93 T N -0.483 114.438 114.554 0.611 0.000 2.882 93 T HA 0.671 5.020 4.350 -0.001 0.000 0.287 93 T C -0.713 174.312 174.700 0.542 0.000 1.014 93 T CA -0.683 61.717 62.100 0.501 0.000 1.049 93 T CB 1.472 70.578 68.868 0.396 0.000 1.001 93 T HN 0.647 nan 8.240 nan 0.000 0.525 94 V N 2.063 122.207 119.914 0.383 0.000 2.668 94 V HA 0.499 4.618 4.120 -0.001 0.000 0.304 94 V C -1.160 174.998 176.094 0.107 0.000 1.071 94 V CA -0.985 61.456 62.300 0.234 0.000 0.894 94 V CB 1.686 33.574 31.823 0.108 0.000 1.008 94 V HN 0.921 nan 8.190 nan 0.000 0.425 95 F N 4.702 124.620 119.950 -0.053 0.000 2.399 95 F HA 0.601 5.128 4.527 -0.001 0.000 0.334 95 F C 0.209 175.920 175.800 -0.149 0.000 1.097 95 F CA -0.369 57.626 58.000 -0.009 0.000 1.076 95 F CB 1.073 40.147 39.000 0.123 0.000 1.162 95 F HN 0.524 nan 8.300 nan 0.000 0.495 96 H N 6.359 125.074 119.070 -0.591 0.000 2.673 96 H HA 0.141 4.696 4.556 -0.001 0.000 0.293 96 H C 0.784 175.713 175.328 -0.664 0.000 1.065 96 H CA -0.097 55.703 56.048 -0.413 0.000 1.236 96 H CB 0.896 30.530 29.762 -0.212 0.000 1.389 96 H HN 0.775 nan 8.280 nan 0.000 0.481 97 E N 2.651 122.678 120.200 -0.288 0.000 2.160 97 E HA -0.269 4.080 4.350 -0.001 0.000 0.195 97 E C 0.996 177.561 176.600 -0.057 0.000 0.991 97 E CA 1.216 57.550 56.400 -0.110 0.000 0.810 97 E CB -0.016 29.791 29.700 0.178 0.000 0.742 97 E HN 0.685 nan 8.360 nan 0.000 0.466 98 Q N 1.148 120.923 119.800 -0.042 0.000 2.045 98 Q HA -0.180 4.159 4.340 -0.001 0.000 0.206 98 Q C 2.189 178.169 176.000 -0.033 0.000 0.991 98 Q CA 2.244 58.035 55.803 -0.019 0.000 0.851 98 Q CB -0.776 27.954 28.738 -0.015 0.000 0.911 98 Q HN 0.483 nan 8.270 nan 0.000 0.418 99 T N -3.086 111.428 114.554 -0.067 0.000 3.069 99 T HA 0.205 4.554 4.350 -0.001 0.000 0.252 99 T C -0.012 174.663 174.700 -0.042 0.000 1.053 99 T CA 0.167 62.236 62.100 -0.052 0.000 0.964 99 T CB 0.130 68.957 68.868 -0.068 0.000 1.005 99 T HN 0.433 nan 8.240 nan 0.000 0.532 100 E N 1.443 121.583 120.200 -0.099 0.000 2.539 100 E HA -0.198 4.151 4.350 -0.001 0.000 0.253 100 E C 0.117 176.761 176.600 0.073 0.000 1.145 100 E CA 0.811 57.208 56.400 -0.005 0.000 0.738 100 E CB -2.204 27.566 29.700 0.116 0.000 1.308 100 E HN 0.887 nan 8.360 nan 0.000 0.409 101 T N -2.165 112.384 114.554 -0.008 0.000 2.910 101 T HA 0.759 5.108 4.350 -0.001 0.000 0.287 101 T C -0.211 174.669 174.700 0.299 0.000 1.050 101 T CA -0.878 61.331 62.100 0.181 0.000 1.011 101 T CB 1.716 70.638 68.868 0.091 0.000 1.195 101 T HN 0.274 nan 8.240 nan 0.000 0.540 102 F N -0.981 119.116 119.950 0.246 0.000 2.611 102 F HA 0.895 5.421 4.527 -0.001 0.000 0.324 102 F C -0.819 175.136 175.800 0.259 0.000 1.061 102 F CA -0.966 57.175 58.000 0.236 0.000 0.954 102 F CB 1.682 40.872 39.000 0.316 0.000 1.301 102 F HN 0.656 nan 8.300 nan 0.000 0.482 103 S N 0.218 115.975 115.700 0.095 0.000 2.599 103 S HA 0.625 5.094 4.470 -0.001 0.000 0.287 103 S C -1.276 173.353 174.600 0.049 0.000 1.105 103 S CA -0.890 57.295 58.200 -0.025 0.000 0.899 103 S CB 1.831 65.109 63.200 0.131 0.000 1.100 103 S HN 0.675 nan 8.310 nan 0.000 0.482 104 S N 1.679 117.208 115.700 -0.285 0.000 2.433 104 S HA 0.597 5.067 4.470 -0.001 0.000 0.310 104 S C -0.918 173.421 174.600 -0.434 0.000 1.097 104 S CA -0.541 57.426 58.200 -0.388 0.000 1.103 104 S CB 0.135 62.666 63.200 -1.115 0.000 0.992 104 S HN 0.467 nan 8.310 nan 0.000 0.469 105 L N 4.194 125.181 121.223 -0.394 0.000 2.354 105 L HA 0.706 5.045 4.340 -0.001 0.000 0.269 105 L C -0.886 175.637 176.870 -0.579 0.000 1.005 105 L CA -0.814 53.728 54.840 -0.496 0.000 0.819 105 L CB 1.608 43.332 42.059 -0.559 0.000 1.311 105 L HN 0.726 nan 8.230 nan 0.000 0.423 106 W N 1.881 122.961 121.300 -0.366 0.000 2.706 106 W HA 0.759 5.419 4.660 -0.001 0.000 0.346 106 W C -1.445 175.041 176.519 -0.055 0.000 1.071 106 W CA -0.915 56.295 57.345 -0.224 0.000 1.206 106 W CB 1.382 30.794 29.460 -0.081 0.000 1.413 106 W HN 0.349 nan 8.180 nan 0.000 0.542 107 S N 1.194 117.129 115.700 0.391 0.000 2.571 107 S HA 0.132 4.602 4.470 -0.001 0.000 0.284 107 S C -0.789 174.181 174.600 0.617 0.000 1.128 107 S CA -0.724 57.666 58.200 0.317 0.000 0.970 107 S CB 2.068 65.513 63.200 0.408 0.000 1.039 107 S HN 0.504 nan 8.310 nan 0.000 0.485 108 E N 2.399 122.850 120.200 0.418 0.000 2.417 108 E HA 0.008 4.357 4.350 -0.001 0.000 0.261 108 E C -0.926 175.976 176.600 0.504 0.000 1.000 108 E CA -0.166 56.474 56.400 0.401 0.000 0.919 108 E CB 0.360 30.132 29.700 0.120 0.000 0.955 108 E HN 0.601 nan 8.360 nan 0.000 0.455 109 Y N 5.400 126.018 120.300 0.530 0.000 2.397 109 Y HA 0.162 4.711 4.550 -0.001 0.000 0.335 109 Y C -0.817 175.043 175.900 -0.068 0.000 1.213 109 Y CA 0.134 58.383 58.100 0.249 0.000 1.391 109 Y CB 0.633 39.139 38.460 0.077 0.000 1.293 109 Y HN 0.544 nan 8.280 nan 0.000 0.557 110 H N 4.086 122.766 119.070 -0.649 0.000 2.894 110 H HA 0.171 4.726 4.556 -0.001 0.000 0.367 110 H C 0.029 174.888 175.328 -0.781 0.000 1.144 110 H CA -0.848 54.827 56.048 -0.621 0.000 1.180 110 H CB 1.808 31.503 29.762 -0.112 0.000 1.758 110 H HN 0.745 nan 8.280 nan 0.000 0.541 111 D N 0.700 120.900 120.400 -0.333 0.000 2.133 111 D HA -0.176 4.463 4.640 -0.001 0.000 0.195 111 D C 0.302 176.701 176.300 0.165 0.000 0.997 111 D CA 1.437 55.436 54.000 -0.002 0.000 0.840 111 D CB 0.155 41.010 40.800 0.091 0.000 0.947 111 D HN 0.490 nan 8.370 nan 0.000 0.452 112 D N -1.103 119.348 120.400 0.084 0.000 2.325 112 D HA 0.017 4.657 4.640 -0.001 0.000 0.251 112 D C 0.694 176.992 176.300 -0.003 0.000 1.196 112 D CA -0.352 53.697 54.000 0.083 0.000 0.866 112 D CB 0.309 41.126 40.800 0.029 0.000 1.101 112 D HN -0.155 nan 8.370 nan 0.000 0.476 113 F N 4.513 124.336 119.950 -0.212 0.000 2.085 113 F HA -0.291 4.235 4.527 -0.001 0.000 0.299 113 F C 1.900 177.604 175.800 -0.162 0.000 1.096 113 F CA 1.763 59.489 58.000 -0.456 0.000 1.227 113 F CB 0.013 38.938 39.000 -0.125 0.000 0.983 113 F HN 0.465 nan 8.300 nan 0.000 0.482 114 R N -0.301 120.088 120.500 -0.185 0.000 2.081 114 R HA -0.188 4.152 4.340 -0.001 0.000 0.235 114 R C 2.251 178.457 176.300 -0.158 0.000 1.131 114 R CA 1.852 57.830 56.100 -0.203 0.000 0.960 114 R CB -0.660 29.634 30.300 -0.009 0.000 0.856 114 R HN 0.498 nan 8.270 nan 0.000 0.436 115 Q N -0.418 119.334 119.800 -0.081 0.000 2.083 115 Q HA -0.139 4.200 4.340 -0.001 0.000 0.198 115 Q C 1.926 177.946 176.000 0.034 0.000 0.969 115 Q CA 1.256 57.045 55.803 -0.023 0.000 0.838 115 Q CB -0.168 28.545 28.738 -0.042 0.000 0.900 115 Q HN 0.220 nan 8.270 nan 0.000 0.436 116 F N 1.438 121.307 119.950 -0.134 0.000 2.069 116 F HA -0.270 4.257 4.527 -0.001 0.000 0.298 116 F C 1.960 177.669 175.800 -0.152 0.000 1.113 116 F CA 1.100 59.036 58.000 -0.107 0.000 1.214 116 F CB -0.427 38.482 39.000 -0.152 0.000 0.978 116 F HN 0.056 nan 8.300 nan 0.000 0.474 117 L N 0.378 121.274 121.223 -0.545 0.000 2.081 117 L HA -0.273 4.067 4.340 -0.001 0.000 0.212 117 L C 2.591 179.316 176.870 -0.242 0.000 1.080 117 L CA 2.181 56.687 54.840 -0.558 0.000 0.754 117 L CB -1.418 40.161 42.059 -0.799 0.000 0.893 117 L HN 0.364 nan 8.230 nan 0.000 0.433 118 H N -0.318 118.601 119.070 -0.252 0.000 2.293 118 H HA -0.115 4.441 4.556 -0.001 0.000 0.300 118 H C 2.276 177.531 175.328 -0.123 0.000 1.082 118 H CA 2.449 58.415 56.048 -0.138 0.000 1.308 118 H CB -0.086 29.617 29.762 -0.098 0.000 1.375 118 H HN 0.407 nan 8.280 nan 0.000 0.495 119 I N -0.176 120.437 120.570 0.072 0.000 2.142 119 I HA -0.321 3.849 4.170 -0.001 0.000 0.240 119 I C 2.569 178.623 176.117 -0.104 0.000 1.078 119 I CA 1.634 62.929 61.300 -0.008 0.000 1.343 119 I CB -0.734 37.259 38.000 -0.012 0.000 1.046 119 I HN 0.205 nan 8.210 nan 0.000 0.405 120 Y N 1.618 121.628 120.300 -0.485 0.000 2.102 120 Y HA -0.358 4.192 4.550 -0.001 0.000 0.280 120 Y C 2.715 178.505 175.900 -0.182 0.000 1.178 120 Y CA 2.199 60.049 58.100 -0.417 0.000 1.146 120 Y CB -0.268 37.747 38.460 -0.742 0.000 0.968 120 Y HN 0.068 nan 8.280 nan 0.000 0.504 121 S N 0.277 115.983 115.700 0.011 0.000 2.383 121 S HA -0.226 4.244 4.470 -0.001 0.000 0.227 121 S C 1.767 176.301 174.600 -0.109 0.000 1.026 121 S CA 1.493 59.672 58.200 -0.035 0.000 0.981 121 S CB -0.323 62.869 63.200 -0.013 0.000 0.818 121 S HN 0.612 nan 8.310 nan 0.000 0.472 122 Q N 0.757 120.514 119.800 -0.072 0.000 2.124 122 Q HA -0.131 4.209 4.340 -0.001 0.000 0.202 122 Q C 1.506 177.454 176.000 -0.086 0.000 0.977 122 Q CA 1.177 56.946 55.803 -0.057 0.000 0.850 122 Q CB -0.229 28.518 28.738 0.015 0.000 0.901 122 Q HN 0.502 nan 8.270 nan 0.000 0.429 123 D N 0.182 120.522 120.400 -0.101 0.000 2.097 123 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 123 D C 2.069 178.345 176.300 -0.041 0.000 0.984 123 D CA 0.932 54.910 54.000 -0.037 0.000 0.826 123 D CB -0.072 40.683 40.800 -0.074 0.000 0.973 123 D HN 0.044 nan 8.370 nan 0.000 0.460 124 V N 1.743 121.533 119.914 -0.207 0.000 2.332 124 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 124 V C 2.544 178.594 176.094 -0.073 0.000 1.055 124 V CA 1.936 64.139 62.300 -0.162 0.000 1.038 124 V CB -0.723 30.915 31.823 -0.308 0.000 0.651 124 V HN 0.187 nan 8.190 nan 0.000 0.450 125 A N -1.731 121.032 122.820 -0.095 0.000 1.968 125 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 125 A C 2.343 179.848 177.584 -0.131 0.000 1.169 125 A CA 1.721 53.707 52.037 -0.085 0.000 0.638 125 A CB -0.886 18.065 19.000 -0.082 0.000 0.812 125 A HN 0.591 nan 8.150 nan 0.000 0.446 126 C N -1.947 117.232 119.300 -0.201 0.000 2.518 126 C HA 0.057 4.516 4.460 -0.001 0.000 0.279 126 C C 2.078 176.789 174.990 -0.464 0.000 1.279 126 C CA 1.039 59.809 59.018 -0.414 0.000 1.703 126 C CB -0.972 26.396 27.740 -0.621 0.000 2.072 126 C HN 0.677 nan 8.230 nan 0.000 0.487 127 Y N 0.026 120.284 120.300 -0.071 0.000 2.467 127 Y HA 0.300 4.849 4.550 -0.001 0.000 0.250 127 Y C 2.242 178.147 175.900 0.009 0.000 1.155 127 Y CA 0.552 58.624 58.100 -0.047 0.000 1.249 127 Y CB -0.616 37.794 38.460 -0.083 0.000 1.146 127 Y HN 0.319 nan 8.280 nan 0.000 0.524 128 G N 0.169 109.041 108.800 0.120 0.000 2.509 128 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.218 128 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.218 128 G C 1.317 176.357 174.900 0.234 0.000 1.124 128 G CA 0.720 45.909 45.100 0.148 0.000 0.776 128 G HN 0.268 nan 8.290 nan 0.000 0.547 129 E N 0.143 120.435 120.200 0.153 0.000 2.526 129 E HA 0.046 4.395 4.350 -0.001 0.000 0.208 129 E C 0.082 176.675 176.600 -0.013 0.000 0.997 129 E CA -0.396 56.060 56.400 0.094 0.000 0.961 129 E CB 0.269 29.985 29.700 0.027 0.000 1.030 129 E HN 0.248 nan 8.360 nan 0.000 0.483 130 N N 1.751 120.483 118.700 0.054 0.000 2.430 130 N HA 0.075 4.814 4.740 -0.001 0.000 0.265 130 N C 0.847 176.285 175.510 -0.121 0.000 1.100 130 N CA 0.025 53.076 53.050 0.002 0.000 0.961 130 N CB 0.945 39.500 38.487 0.114 0.000 1.075 130 N HN 0.076 nan 8.380 nan 0.000 0.478 131 L N 2.136 123.217 121.223 -0.237 0.000 2.478 131 L HA 0.124 4.463 4.340 -0.001 0.000 0.223 131 L C 1.284 178.086 176.870 -0.113 0.000 1.140 131 L CA -0.113 54.528 54.840 -0.332 0.000 0.842 131 L CB -0.442 41.456 42.059 -0.268 0.000 0.953 131 L HN 0.500 nan 8.230 nan 0.000 0.452 132 A N -0.640 122.164 122.820 -0.027 0.000 2.547 132 A HA -0.167 4.152 4.320 -0.001 0.000 0.233 132 A C 0.946 178.574 177.584 0.072 0.000 1.067 132 A CA 0.062 52.124 52.037 0.042 0.000 0.763 132 A CB -0.067 18.978 19.000 0.076 0.000 1.007 132 A HN 0.274 nan 8.150 nan 0.000 0.506 133 Y N 1.308 121.573 120.300 -0.058 0.000 2.114 133 Y HA -0.141 4.408 4.550 -0.001 0.000 0.282 133 Y C 0.304 176.079 175.900 -0.210 0.000 1.165 133 Y CA 1.690 59.706 58.100 -0.140 0.000 1.148 133 Y CB -0.243 38.237 38.460 0.033 0.000 0.972 133 Y HN 0.482 nan 8.280 nan 0.000 0.504 134 F N 0.422 120.354 119.950 -0.030 0.000 2.564 134 F HA 0.338 4.864 4.527 -0.001 0.000 0.361 134 F C -1.766 174.000 175.800 -0.057 0.000 1.161 134 F CA -2.182 55.766 58.000 -0.085 0.000 1.198 134 F CB 1.056 40.013 39.000 -0.071 0.000 1.424 134 F HN -0.122 nan 8.300 nan 0.000 0.517 135 P HA -0.158 nan 4.420 nan 0.000 0.216 135 P C 0.846 178.008 177.300 -0.230 0.000 1.150 135 P CA 1.510 64.579 63.100 -0.051 0.000 0.837 135 P CB 0.243 31.932 31.700 -0.017 0.000 0.786 136 K N -1.130 119.038 120.400 -0.387 0.000 2.399 136 K HA 0.348 4.667 4.320 -0.001 0.000 0.204 136 K C 0.735 177.323 176.600 -0.019 0.000 1.023 136 K CA 0.137 56.132 56.287 -0.487 0.000 1.127 136 K CB 0.245 32.231 32.500 -0.856 0.000 0.856 136 K HN 0.127 nan 8.250 nan 0.000 0.514 137 G N 1.719 110.588 108.800 0.115 0.000 2.782 137 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.228 137 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.228 137 G C -0.528 174.580 174.900 0.346 0.000 1.372 137 G CA -0.369 44.812 45.100 0.135 0.000 0.862 137 G HN 0.262 nan 8.290 nan 0.000 0.547 138 F N -0.633 119.319 119.950 0.004 0.000 2.522 138 F HA 0.873 5.399 4.527 -0.001 0.000 0.324 138 F C 0.459 176.095 175.800 -0.274 0.000 1.077 138 F CA -1.281 56.630 58.000 -0.148 0.000 0.944 138 F CB 1.063 39.814 39.000 -0.415 0.000 1.175 138 F HN 0.815 nan 8.300 nan 0.000 0.468 139 I N -0.507 119.856 120.570 -0.345 0.000 3.436 139 I HA 0.531 4.700 4.170 -0.001 0.000 0.296 139 I C 0.731 176.704 176.117 -0.240 0.000 1.143 139 I CA -0.878 60.162 61.300 -0.433 0.000 1.009 139 I CB 1.749 39.254 38.000 -0.825 0.000 1.301 139 I HN 0.783 nan 8.210 nan 0.000 0.503 140 E N 1.608 121.599 120.200 -0.348 0.000 2.452 140 E HA -0.034 4.316 4.350 -0.001 0.000 0.197 140 E C -0.432 175.801 176.600 -0.612 0.000 1.022 140 E CA 0.205 56.421 56.400 -0.306 0.000 0.890 140 E CB -0.194 29.410 29.700 -0.160 0.000 0.918 140 E HN 0.814 nan 8.360 nan 0.000 0.496 141 N N 1.358 119.561 118.700 -0.828 0.000 2.757 141 N HA 0.267 5.006 4.740 -0.001 0.000 0.296 141 N C -0.798 174.456 175.510 -0.425 0.000 1.874 141 N CA -0.290 52.140 53.050 -1.034 0.000 0.885 141 N CB 0.187 37.795 38.487 -1.465 0.000 1.242 141 N HN -0.013 nan 8.380 nan 0.000 0.488 142 M N 0.648 120.067 119.600 -0.302 0.000 2.662 142 M HA 0.623 5.102 4.480 -0.001 0.000 0.310 142 M C -0.785 175.346 176.300 -0.282 0.000 1.204 142 M CA -1.105 54.027 55.300 -0.280 0.000 0.891 142 M CB 2.105 34.456 32.600 -0.414 0.000 1.732 142 M HN 0.262 nan 8.290 nan 0.000 0.467 143 F N -0.933 118.775 119.950 -0.404 0.000 2.611 143 F HA 0.886 5.412 4.527 -0.001 0.000 0.324 143 F C -1.813 173.754 175.800 -0.388 0.000 1.061 143 F CA -1.298 56.463 58.000 -0.399 0.000 0.954 143 F CB 1.113 40.070 39.000 -0.072 0.000 1.301 143 F HN 0.331 nan 8.300 nan 0.000 0.482 144 F N 1.626 121.699 119.950 0.204 0.000 2.458 144 F HA 0.695 5.221 4.527 -0.001 0.000 0.336 144 F C -0.550 175.409 175.800 0.265 0.000 1.114 144 F CA -1.188 56.915 58.000 0.172 0.000 0.987 144 F CB 2.056 41.221 39.000 0.275 0.000 1.130 144 F HN 0.320 nan 8.300 nan 0.000 0.458 145 V N 2.301 122.447 119.914 0.387 0.000 2.588 145 V HA 0.646 4.765 4.120 -0.001 0.000 0.304 145 V C -0.632 175.718 176.094 0.427 0.000 1.042 145 V CA -0.667 61.885 62.300 0.420 0.000 0.877 145 V CB 2.040 34.054 31.823 0.320 0.000 0.996 145 V HN 0.827 nan 8.190 nan 0.000 0.425 146 S N 3.574 119.491 115.700 0.362 0.000 2.570 146 S HA 0.905 5.374 4.470 -0.001 0.000 0.286 146 S C -0.510 174.220 174.600 0.218 0.000 1.099 146 S CA -0.351 58.017 58.200 0.281 0.000 0.913 146 S CB 2.138 65.411 63.200 0.122 0.000 1.085 146 S HN 1.360 nan 8.310 nan 0.000 0.480 147 A N 2.089 124.983 122.820 0.124 0.000 2.260 147 A HA 0.584 4.903 4.320 -0.001 0.000 0.308 147 A C 0.102 177.541 177.584 -0.242 0.000 1.254 147 A CA -0.749 51.213 52.037 -0.125 0.000 0.874 147 A CB -0.207 18.509 19.000 -0.474 0.000 1.153 147 A HN 0.959 nan 8.150 nan 0.000 0.527 148 N N 4.375 122.931 118.700 -0.240 0.000 2.791 148 N HA 0.240 4.980 4.740 -0.001 0.000 0.265 148 N C -2.307 172.967 175.510 -0.394 0.000 1.580 148 N CA -1.581 51.340 53.050 -0.216 0.000 0.809 148 N CB 1.468 40.002 38.487 0.078 0.000 1.178 148 N HN 0.300 nan 8.380 nan 0.000 0.499 149 P HA 0.022 nan 4.420 nan 0.000 0.245 149 P C 0.506 177.388 177.300 -0.696 0.000 1.212 149 P CA 0.332 62.949 63.100 -0.805 0.000 0.774 149 P CB -0.091 31.014 31.700 -0.992 0.000 0.999 150 W N -0.448 120.767 121.300 -0.142 0.000 2.942 150 W HA 0.224 4.884 4.660 -0.001 0.000 0.263 150 W C 0.111 176.597 176.519 -0.055 0.000 1.296 150 W CA 0.203 57.484 57.345 -0.107 0.000 1.504 150 W CB 0.374 29.774 29.460 -0.100 0.000 1.096 150 W HN -0.286 nan 8.180 nan 0.000 0.639 151 V N 0.644 120.671 119.914 0.189 0.000 2.686 151 V HA 0.195 4.315 4.120 -0.001 0.000 0.306 151 V C -0.013 176.138 176.094 0.094 0.000 1.065 151 V CA -0.612 61.802 62.300 0.190 0.000 0.894 151 V CB 2.070 34.092 31.823 0.331 0.000 1.004 151 V HN -0.259 nan 8.190 nan 0.000 0.424 152 S N 5.279 120.972 115.700 -0.011 0.000 3.489 152 S HA 0.411 4.880 4.470 -0.001 0.000 0.227 152 S C -0.237 174.278 174.600 -0.141 0.000 1.360 152 S CA -0.428 57.675 58.200 -0.161 0.000 0.934 152 S CB -0.727 62.318 63.200 -0.258 0.000 1.410 152 S HN 0.530 nan 8.310 nan 0.000 0.483 153 F N -0.254 119.720 119.950 0.040 0.000 2.382 153 F HA 0.480 5.006 4.527 -0.001 0.000 0.331 153 F C 1.458 177.293 175.800 0.058 0.000 1.121 153 F CA -0.800 57.233 58.000 0.055 0.000 1.183 153 F CB 0.086 39.160 39.000 0.125 0.000 1.207 153 F HN 0.078 nan 8.300 nan 0.000 0.555 154 T N 0.014 114.747 114.554 0.299 0.000 3.067 154 T HA 0.097 4.446 4.350 -0.001 0.000 0.257 154 T C 0.158 175.060 174.700 0.336 0.000 1.105 154 T CA 0.884 63.131 62.100 0.244 0.000 1.104 154 T CB -0.266 68.674 68.868 0.121 0.000 0.925 154 T HN 0.669 nan 8.240 nan 0.000 0.498 155 S N -0.118 115.815 115.700 0.389 0.000 2.536 155 S HA 0.665 5.134 4.470 -0.001 0.000 0.271 155 S C -2.034 172.547 174.600 -0.032 0.000 1.134 155 S CA -0.744 57.601 58.200 0.241 0.000 0.897 155 S CB 1.167 64.423 63.200 0.093 0.000 1.094 155 S HN 0.239 nan 8.310 nan 0.000 0.473 156 F N 3.308 123.058 119.950 -0.333 0.000 2.585 156 F HA 0.548 5.074 4.527 -0.001 0.000 0.319 156 F C -1.601 174.068 175.800 -0.218 0.000 1.165 156 F CA -0.472 57.194 58.000 -0.557 0.000 0.949 156 F CB 1.435 39.764 39.000 -1.118 0.000 1.218 156 F HN 0.494 nan 8.300 nan 0.000 0.453 157 D N 7.526 127.597 120.400 -0.550 0.000 2.542 157 D HA 0.263 4.902 4.640 -0.001 0.000 0.252 157 D C -0.752 175.339 176.300 -0.348 0.000 1.222 157 D CA -0.228 53.616 54.000 -0.259 0.000 0.895 157 D CB 2.904 43.595 40.800 -0.182 0.000 1.207 157 D HN 0.497 nan 8.370 nan 0.000 0.558 158 L N 2.399 123.557 121.223 -0.109 0.000 2.313 158 L HA 0.162 4.501 4.340 -0.001 0.000 0.282 158 L C 0.321 177.169 176.870 -0.036 0.000 1.092 158 L CA -0.253 54.565 54.840 -0.037 0.000 0.831 158 L CB 0.558 42.680 42.059 0.105 0.000 1.159 158 L HN 0.204 nan 8.230 nan 0.000 0.442 159 N N 4.193 122.855 118.700 -0.063 0.000 2.817 159 N HA 0.147 4.886 4.740 -0.001 0.000 0.234 159 N C -0.790 174.699 175.510 -0.036 0.000 1.066 159 N CA -0.342 52.685 53.050 -0.040 0.000 0.926 159 N CB 0.830 39.285 38.487 -0.054 0.000 1.176 159 N HN 0.224 nan 8.380 nan 0.000 0.506 160 V N 2.773 122.673 119.914 -0.023 0.000 2.655 160 V HA 0.181 4.301 4.120 -0.001 0.000 0.300 160 V C 1.520 177.574 176.094 -0.066 0.000 1.044 160 V CA 0.347 62.597 62.300 -0.083 0.000 1.095 160 V CB 0.793 32.540 31.823 -0.126 0.000 0.952 160 V HN 0.793 nan 8.190 nan 0.000 0.485 161 A N 4.889 127.662 122.820 -0.080 0.000 1.854 161 A HA -0.023 4.297 4.320 -0.001 0.000 0.214 161 A C 1.232 178.793 177.584 -0.038 0.000 1.192 161 A CA 1.086 53.093 52.037 -0.050 0.000 0.611 161 A CB -0.184 18.787 19.000 -0.049 0.000 0.832 161 A HN 0.717 nan 8.150 nan 0.000 0.442 162 N N 0.103 118.766 118.700 -0.062 0.000 2.446 162 N HA 0.386 5.125 4.740 -0.001 0.000 0.265 162 N C 0.346 175.850 175.510 -0.009 0.000 0.975 162 N CA -0.348 52.686 53.050 -0.027 0.000 0.928 162 N CB 1.312 39.777 38.487 -0.037 0.000 1.160 162 N HN 0.439 nan 8.380 nan 0.000 0.495 163 M N -0.198 119.455 119.600 0.088 0.000 2.428 163 M HA 0.349 4.829 4.480 -0.001 0.000 0.239 163 M C -0.594 175.905 176.300 0.332 0.000 1.121 163 M CA -0.282 55.167 55.300 0.247 0.000 1.019 163 M CB 0.133 32.894 32.600 0.268 0.000 1.485 163 M HN 0.001 nan 8.290 nan 0.000 0.484 164 D N 4.262 124.770 120.400 0.179 0.000 2.581 164 D HA -0.048 4.592 4.640 -0.001 0.000 0.238 164 D C 0.325 176.608 176.300 -0.027 0.000 1.145 164 D CA 0.817 54.880 54.000 0.106 0.000 0.866 164 D CB 0.095 40.920 40.800 0.041 0.000 1.151 164 D HN 0.429 nan 8.370 nan 0.000 0.500 165 N N 1.214 119.758 118.700 -0.259 0.000 2.681 165 N HA -0.296 4.444 4.740 -0.001 0.000 0.250 165 N C -0.084 174.934 175.510 -0.820 0.000 1.133 165 N CA 0.386 52.838 53.050 -0.997 0.000 0.732 165 N CB -1.563 36.523 38.487 -0.669 0.000 1.107 165 N HN 0.383 nan 8.380 nan 0.000 0.559 166 F N 1.398 121.152 119.950 -0.326 0.000 2.567 166 F HA 0.297 4.823 4.527 -0.001 0.000 0.352 166 F C 0.357 176.314 175.800 0.262 0.000 1.229 166 F CA -1.162 56.838 58.000 0.001 0.000 1.228 166 F CB -0.426 38.665 39.000 0.152 0.000 1.568 166 F HN -0.120 nan 8.300 nan 0.000 0.634 167 F N 2.522 122.367 119.950 -0.176 0.000 2.731 167 F HA 0.391 4.917 4.527 -0.001 0.000 0.298 167 F C 1.455 177.155 175.800 -0.166 0.000 1.106 167 F CA -0.381 57.522 58.000 -0.161 0.000 1.329 167 F CB -1.214 37.755 39.000 -0.051 0.000 1.100 167 F HN 0.339 nan 8.300 nan 0.000 0.592 168 A N 2.773 125.568 122.820 -0.042 0.000 2.454 168 A HA 0.443 4.762 4.320 -0.001 0.000 0.260 168 A C -2.258 175.314 177.584 -0.020 0.000 1.106 168 A CA -1.183 50.900 52.037 0.077 0.000 0.780 168 A CB -0.568 18.552 19.000 0.201 0.000 1.044 168 A HN -0.110 nan 8.150 nan 0.000 0.498 169 P HA 0.300 nan 4.420 nan 0.000 0.272 169 P C -0.755 176.636 177.300 0.153 0.000 1.223 169 P CA -0.116 62.979 63.100 -0.009 0.000 0.784 169 P CB 0.805 32.431 31.700 -0.123 0.000 0.923 170 V N 3.353 123.275 119.914 0.013 0.000 2.444 170 V HA 0.399 4.519 4.120 -0.001 0.000 0.294 170 V C -0.414 175.668 176.094 -0.021 0.000 1.022 170 V CA -0.306 62.116 62.300 0.203 0.000 0.850 170 V CB 0.803 32.800 31.823 0.290 0.000 0.992 170 V HN 0.353 nan 8.190 nan 0.000 0.426 171 F N 1.947 122.073 119.950 0.293 0.000 2.469 171 F HA 0.643 5.169 4.527 -0.001 0.000 0.332 171 F C 0.631 176.553 175.800 0.202 0.000 1.103 171 F CA -0.334 57.808 58.000 0.237 0.000 0.979 171 F CB 2.298 41.463 39.000 0.276 0.000 1.137 171 F HN 0.348 nan 8.300 nan 0.000 0.463 172 T N 4.639 119.381 114.554 0.313 0.000 2.809 172 T HA 0.467 4.816 4.350 -0.001 0.000 0.284 172 T C -0.236 174.642 174.700 0.296 0.000 0.992 172 T CA -0.653 61.529 62.100 0.136 0.000 0.957 172 T CB 0.952 69.616 68.868 -0.340 0.000 0.942 172 T HN 0.367 nan 8.240 nan 0.000 0.439 173 M N 2.650 122.382 119.600 0.221 0.000 2.180 173 M HA 0.506 4.985 4.480 -0.001 0.000 0.358 173 M C 1.047 177.397 176.300 0.083 0.000 1.233 173 M CA -0.333 55.039 55.300 0.119 0.000 1.114 173 M CB 0.930 33.554 32.600 0.040 0.000 1.594 173 M HN 0.772 nan 8.290 nan 0.000 0.467 174 G N 1.703 110.405 108.800 -0.162 0.000 2.702 174 G HA2 0.388 4.348 3.960 -0.001 0.000 0.254 174 G HA3 0.388 4.348 3.960 -0.001 0.000 0.254 174 G C -1.053 173.687 174.900 -0.267 0.000 1.380 174 G CA -0.685 44.227 45.100 -0.315 0.000 1.042 174 G HN 0.651 nan 8.290 nan 0.000 0.557 175 K N 0.480 120.727 120.400 -0.255 0.000 2.285 175 K HA 0.269 4.588 4.320 -0.001 0.000 0.286 175 K C -0.432 176.084 176.600 -0.140 0.000 1.072 175 K CA -0.507 55.617 56.287 -0.272 0.000 0.913 175 K CB 0.274 32.649 32.500 -0.209 0.000 1.067 175 K HN 0.481 nan 8.250 nan 0.000 0.479 176 Y N 2.938 123.137 120.300 -0.168 0.000 2.330 176 Y HA 0.276 4.825 4.550 -0.001 0.000 0.341 176 Y C -0.407 175.507 175.900 0.022 0.000 1.278 176 Y CA -0.643 57.382 58.100 -0.125 0.000 1.453 176 Y CB 0.027 38.339 38.460 -0.246 0.000 1.342 176 Y HN 0.509 nan 8.280 nan 0.000 0.590 177 Y N -2.701 117.690 120.300 0.152 0.000 2.670 177 Y HA 0.666 5.215 4.550 -0.001 0.000 0.334 177 Y C -1.059 174.887 175.900 0.077 0.000 1.185 177 Y CA -1.747 56.400 58.100 0.078 0.000 1.053 177 Y CB 0.710 39.171 38.460 0.001 0.000 1.298 177 Y HN 0.636 nan 8.280 nan 0.000 0.459 178 T N 2.324 116.970 114.554 0.153 0.000 2.817 178 T HA 0.320 4.669 4.350 -0.001 0.000 0.293 178 T C -0.821 173.956 174.700 0.129 0.000 0.964 178 T CA -0.429 61.705 62.100 0.056 0.000 1.085 178 T CB 0.915 69.826 68.868 0.072 0.000 0.921 178 T HN 0.626 nan 8.240 nan 0.000 0.502 179 Q N 1.848 121.666 119.800 0.031 0.000 2.309 179 Q HA 0.502 4.841 4.340 -0.001 0.000 0.270 179 Q C 0.925 176.943 176.000 0.030 0.000 1.023 179 Q CA -0.078 55.772 55.803 0.078 0.000 0.758 179 Q CB 0.971 29.768 28.738 0.098 0.000 1.247 179 Q HN 0.930 nan 8.270 nan 0.000 0.455 180 G N 3.936 112.758 108.800 0.038 0.000 2.698 180 G HA2 -0.450 3.510 3.960 -0.001 0.000 0.337 180 G HA3 -0.450 3.510 3.960 -0.001 0.000 0.337 180 G C 0.244 175.150 174.900 0.010 0.000 1.286 180 G CA 0.973 46.087 45.100 0.023 0.000 1.000 180 G HN 0.880 nan 8.290 nan 0.000 0.547 181 D N 1.289 121.691 120.400 0.003 0.000 2.349 181 D HA 0.265 4.904 4.640 -0.001 0.000 0.224 181 D C 0.895 177.185 176.300 -0.018 0.000 1.029 181 D CA 0.746 54.744 54.000 -0.004 0.000 0.879 181 D CB 0.112 40.911 40.800 -0.002 0.000 0.906 181 D HN 0.606 nan 8.370 nan 0.000 0.528 182 K N 0.037 120.420 120.400 -0.029 0.000 2.208 182 K HA 0.596 4.916 4.320 -0.001 0.000 0.247 182 K C -1.014 175.523 176.600 -0.105 0.000 0.953 182 K CA -1.061 55.191 56.287 -0.059 0.000 0.837 182 K CB 2.959 35.424 32.500 -0.059 0.000 1.131 182 K HN -0.208 nan 8.250 nan 0.000 0.431 183 V N 3.999 123.827 119.914 -0.143 0.000 2.357 183 V HA 0.364 4.483 4.120 -0.001 0.000 0.284 183 V C -0.362 175.561 176.094 -0.285 0.000 1.018 183 V CA -0.792 61.376 62.300 -0.220 0.000 0.841 183 V CB 0.754 32.426 31.823 -0.253 0.000 0.991 183 V HN 0.548 nan 8.190 nan 0.000 0.437 184 L N 4.853 125.768 121.223 -0.513 0.000 2.322 184 L HA 0.723 5.062 4.340 -0.001 0.000 0.269 184 L C -0.353 176.241 176.870 -0.460 0.000 1.012 184 L CA -0.609 53.922 54.840 -0.515 0.000 0.815 184 L CB 2.065 43.744 42.059 -0.634 0.000 1.295 184 L HN 0.584 nan 8.230 nan 0.000 0.438 185 M N 2.959 122.448 119.600 -0.184 0.000 2.165 185 M HA 0.447 4.927 4.480 -0.001 0.000 0.283 185 M C -2.704 173.552 176.300 -0.073 0.000 0.978 185 M CA -1.513 53.747 55.300 -0.066 0.000 0.948 185 M CB 2.743 35.329 32.600 -0.023 0.000 1.599 185 M HN 0.133 nan 8.290 nan 0.000 0.450 186 P HA 0.160 nan 4.420 nan 0.000 0.264 186 P C -1.571 175.634 177.300 -0.159 0.000 1.193 186 P CA 0.011 62.919 63.100 -0.320 0.000 0.763 186 P CB 0.509 31.593 31.700 -1.026 0.000 0.810 187 L N 3.584 124.871 121.223 0.105 0.000 2.476 187 L HA 0.731 5.071 4.340 -0.001 0.000 0.269 187 L C -1.061 176.034 176.870 0.376 0.000 0.965 187 L CA -0.546 54.450 54.840 0.259 0.000 0.845 187 L CB 1.521 43.730 42.059 0.249 0.000 1.259 187 L HN 0.363 nan 8.230 nan 0.000 0.403 188 A N 4.431 127.510 122.820 0.432 0.000 2.322 188 A HA 0.915 5.235 4.320 -0.001 0.000 0.327 188 A C -1.273 176.429 177.584 0.197 0.000 1.134 188 A CA -0.524 51.705 52.037 0.319 0.000 0.831 188 A CB 1.405 20.602 19.000 0.328 0.000 1.288 188 A HN 0.872 nan 8.150 nan 0.000 0.472 189 I N -0.217 120.380 120.570 0.045 0.000 2.571 189 I HA 0.360 4.530 4.170 -0.001 0.000 0.289 189 I C -0.898 175.106 176.117 -0.188 0.000 1.115 189 I CA -0.209 60.949 61.300 -0.236 0.000 1.045 189 I CB 2.021 39.811 38.000 -0.351 0.000 1.238 189 I HN 0.666 nan 8.210 nan 0.000 0.424 190 Q N 6.983 126.663 119.800 -0.201 0.000 2.293 190 Q HA 0.753 5.093 4.340 -0.001 0.000 0.261 190 Q C -1.563 174.292 176.000 -0.240 0.000 0.960 190 Q CA -0.563 55.153 55.803 -0.146 0.000 0.882 190 Q CB 1.991 30.742 28.738 0.021 0.000 1.275 190 Q HN 0.717 nan 8.270 nan 0.000 0.445 191 V N 0.385 120.066 119.914 -0.388 0.000 3.160 191 V HA 0.551 4.671 4.120 -0.001 0.000 0.310 191 V C -0.810 175.069 176.094 -0.359 0.000 1.181 191 V CA -1.058 61.034 62.300 -0.347 0.000 1.047 191 V CB 1.979 33.606 31.823 -0.328 0.000 1.068 191 V HN 0.859 nan 8.190 nan 0.000 0.441 192 H N 0.927 119.871 119.070 -0.210 0.000 2.473 192 H HA 0.418 4.974 4.556 -0.001 0.000 0.327 192 H C 0.245 175.542 175.328 -0.052 0.000 1.105 192 H CA 0.005 56.028 56.048 -0.043 0.000 1.280 192 H CB 1.514 31.381 29.762 0.175 0.000 1.450 192 H HN 0.944 nan 8.280 nan 0.000 0.492 193 H N 3.649 122.637 119.070 -0.136 0.000 2.547 193 H HA 0.045 4.600 4.556 -0.001 0.000 0.272 193 H C 1.446 176.753 175.328 -0.034 0.000 0.989 193 H CA 1.131 57.093 56.048 -0.144 0.000 1.214 193 H CB 0.098 29.485 29.762 -0.625 0.000 1.389 193 H HN 0.739 nan 8.280 nan 0.000 0.577 194 A N 0.314 123.447 122.820 0.521 0.000 2.066 194 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 194 A C 2.320 180.070 177.584 0.277 0.000 1.157 194 A CA 1.621 53.916 52.037 0.430 0.000 0.670 194 A CB -0.288 18.818 19.000 0.177 0.000 0.804 194 A HN 0.326 nan 8.150 nan 0.000 0.453 195 V N -6.159 113.769 119.914 0.024 0.000 3.612 195 V HA 0.313 4.432 4.120 -0.001 0.000 0.268 195 V C 0.323 176.307 176.094 -0.183 0.000 1.365 195 V CA -0.148 62.080 62.300 -0.120 0.000 1.044 195 V CB -0.456 31.114 31.823 -0.421 0.000 0.820 195 V HN 0.314 nan 8.190 nan 0.000 0.444 196 C N 2.183 121.427 119.300 -0.093 0.000 2.446 196 C HA 0.702 5.161 4.460 -0.001 0.000 0.329 196 C C -0.518 174.530 174.990 0.097 0.000 1.166 196 C CA -0.782 58.163 59.018 -0.122 0.000 1.341 196 C CB 0.968 28.681 27.740 -0.044 0.000 1.970 196 C HN 0.521 nan 8.230 nan 0.000 0.452 197 D N 1.291 121.903 120.400 0.354 0.000 2.466 197 D HA 0.284 4.924 4.640 -0.001 0.000 0.262 197 D C 1.266 177.704 176.300 0.231 0.000 1.177 197 D CA -0.183 53.998 54.000 0.302 0.000 1.035 197 D CB 0.876 41.921 40.800 0.409 0.000 1.105 197 D HN 0.691 nan 8.370 nan 0.000 0.551 198 G N -0.044 108.792 108.800 0.060 0.000 2.450 198 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.220 198 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.220 198 G C 1.337 176.287 174.900 0.083 0.000 1.130 198 G CA 0.344 45.471 45.100 0.045 0.000 0.760 198 G HN 0.448 nan 8.290 nan 0.000 0.557 199 F N 1.559 121.468 119.950 -0.068 0.000 2.091 199 F HA -0.203 4.323 4.527 -0.001 0.000 0.299 199 F C 2.670 178.338 175.800 -0.221 0.000 1.103 199 F CA 2.371 60.259 58.000 -0.187 0.000 1.228 199 F CB -0.263 38.542 39.000 -0.324 0.000 0.984 199 F HN 0.303 nan 8.300 nan 0.000 0.477 200 H N -0.966 118.015 119.070 -0.148 0.000 2.389 200 H HA -0.092 4.463 4.556 -0.001 0.000 0.299 200 H C 2.276 177.516 175.328 -0.147 0.000 1.081 200 H CA 1.675 57.531 56.048 -0.320 0.000 1.345 200 H CB -0.662 28.953 29.762 -0.245 0.000 1.393 200 H HN 0.218 nan 8.280 nan 0.000 0.520 201 V N 0.140 120.125 119.914 0.117 0.000 2.379 201 V HA -0.134 3.986 4.120 -0.001 0.000 0.245 201 V C 2.631 178.726 176.094 0.002 0.000 1.044 201 V CA 1.823 64.212 62.300 0.148 0.000 1.036 201 V CB -0.988 30.927 31.823 0.153 0.000 0.664 201 V HN 0.652 nan 8.190 nan 0.000 0.453 202 G N 0.035 108.789 108.800 -0.077 0.000 2.421 202 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.216 202 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.216 202 G C 1.698 176.475 174.900 -0.205 0.000 1.171 202 G CA 1.037 46.071 45.100 -0.110 0.000 0.775 202 G HN 0.458 nan 8.290 nan 0.000 0.543 203 R N -0.359 119.891 120.500 -0.416 0.000 2.081 203 R HA 0.027 4.367 4.340 -0.001 0.000 0.235 203 R C 2.444 178.579 176.300 -0.274 0.000 1.131 203 R CA 1.569 57.406 56.100 -0.439 0.000 0.960 203 R CB -0.372 29.437 30.300 -0.818 0.000 0.856 203 R HN 0.373 nan 8.270 nan 0.000 0.436 204 M N 0.664 120.149 119.600 -0.192 0.000 2.159 204 M HA -0.166 4.314 4.480 -0.001 0.000 0.263 204 M C 1.919 178.132 176.300 -0.145 0.000 1.063 204 M CA 1.595 56.835 55.300 -0.101 0.000 1.110 204 M CB -0.051 32.567 32.600 0.030 0.000 1.374 204 M HN 0.315 nan 8.290 nan 0.000 0.411 205 L N 0.195 121.363 121.223 -0.091 0.000 2.056 205 L HA -0.252 4.087 4.340 -0.001 0.000 0.207 205 L C 2.142 178.958 176.870 -0.090 0.000 1.078 205 L CA 0.981 55.785 54.840 -0.060 0.000 0.749 205 L CB -0.985 41.073 42.059 -0.001 0.000 0.901 205 L HN 0.332 nan 8.230 nan 0.000 0.433 206 N N 0.412 119.052 118.700 -0.101 0.000 2.036 206 N HA -0.225 4.514 4.740 -0.001 0.000 0.195 206 N C 1.713 177.137 175.510 -0.144 0.000 1.037 206 N CA 1.536 54.528 53.050 -0.097 0.000 0.855 206 N CB -0.320 38.114 38.487 -0.088 0.000 1.033 206 N HN 0.412 nan 8.380 nan 0.000 0.423 207 E N 0.198 120.264 120.200 -0.224 0.000 2.153 207 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 207 E C 1.919 178.177 176.600 -0.569 0.000 0.988 207 E CA 0.455 56.603 56.400 -0.420 0.000 0.811 207 E CB -0.128 29.247 29.700 -0.542 0.000 0.746 207 E HN 0.175 nan 8.360 nan 0.000 0.466 208 L N 1.331 122.308 121.223 -0.411 0.000 1.994 208 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 208 L C 2.425 179.166 176.870 -0.215 0.000 1.071 208 L CA 1.913 56.524 54.840 -0.382 0.000 0.745 208 L CB -0.661 41.223 42.059 -0.292 0.000 0.892 208 L HN -0.013 nan 8.230 nan 0.000 0.431 209 Q N -0.014 119.710 119.800 -0.127 0.000 2.062 209 Q HA -0.314 4.025 4.340 -0.001 0.000 0.209 209 Q C 2.302 178.299 176.000 -0.005 0.000 0.996 209 Q CA 2.599 58.375 55.803 -0.045 0.000 0.859 209 Q CB -0.533 28.191 28.738 -0.023 0.000 0.920 209 Q HN 0.706 nan 8.270 nan 0.000 0.415 210 Q N -1.379 118.425 119.800 0.006 0.000 2.030 210 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 210 Q C 2.135 178.263 176.000 0.213 0.000 0.986 210 Q CA 2.015 57.882 55.803 0.107 0.000 0.843 210 Q CB -0.356 28.464 28.738 0.136 0.000 0.904 210 Q HN 0.611 nan 8.270 nan 0.000 0.420 211 Y N -0.741 119.508 120.300 -0.085 0.000 2.181 211 Y HA -0.329 4.220 4.550 -0.001 0.000 0.288 211 Y C 2.702 178.551 175.900 -0.085 0.000 1.146 211 Y CA 0.312 58.348 58.100 -0.106 0.000 1.164 211 Y CB -0.184 38.138 38.460 -0.230 0.000 0.982 211 Y HN 0.277 nan 8.280 nan 0.000 0.515 212 C N 0.250 119.548 119.300 -0.002 0.000 2.413 212 C HA -0.216 4.243 4.460 -0.001 0.000 0.276 212 C C 2.179 177.287 174.990 0.197 0.000 1.248 212 C CA 1.300 60.302 59.018 -0.026 0.000 1.742 212 C CB -0.883 26.790 27.740 -0.112 0.000 2.017 212 C HN 0.566 nan 8.230 nan 0.000 0.481 213 D N 0.120 120.606 120.400 0.143 0.000 2.178 213 D HA -0.071 4.568 4.640 -0.001 0.000 0.202 213 D C 2.081 178.465 176.300 0.140 0.000 0.974 213 D CA 1.066 55.147 54.000 0.134 0.000 0.841 213 D CB -0.363 40.491 40.800 0.089 0.000 0.953 213 D HN 0.654 nan 8.370 nan 0.000 0.478 214 E N -1.156 119.136 120.200 0.153 0.000 2.389 214 E HA 0.001 4.350 4.350 -0.001 0.000 0.199 214 E C 0.265 176.948 176.600 0.139 0.000 0.978 214 E CA -0.539 55.928 56.400 0.112 0.000 0.912 214 E CB 0.300 30.049 29.700 0.083 0.000 0.907 214 E HN 0.166 nan 8.360 nan 0.000 0.494 215 W N 3.247 124.548 121.300 0.002 0.000 2.257 215 W HA -0.074 4.586 4.660 -0.001 0.000 0.337 215 W C 0.502 177.016 176.519 -0.008 0.000 1.321 215 W CA 0.601 57.936 57.345 -0.017 0.000 1.267 215 W CB 0.502 29.989 29.460 0.045 0.000 1.187 215 W HN -0.018 nan 8.180 nan 0.000 0.565 216 Q N 5.199 124.569 119.800 -0.718 0.000 2.110 216 Q HA 0.383 4.723 4.340 -0.001 0.000 0.232 216 Q C 0.636 176.058 176.000 -0.963 0.000 0.810 216 Q CA 0.128 55.527 55.803 -0.673 0.000 1.083 216 Q CB 0.545 29.087 28.738 -0.327 0.000 1.193 216 Q HN 0.778 nan 8.270 nan 0.000 0.471 217 G N 0.457 108.104 108.800 -1.922 0.000 2.756 217 G HA2 0.115 4.074 3.960 -0.001 0.000 0.678 217 G HA3 0.115 4.074 3.960 -0.001 0.000 0.678 217 G C 0.229 174.889 174.900 -0.401 0.000 1.349 217 G CA -0.256 44.251 45.100 -0.988 0.000 0.847 217 G HN 0.831 nan 8.290 nan 0.000 0.548 218 G N 0.000 108.814 108.800 0.023 0.000 5.446 218 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 218 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 218 G CA 0.000 45.202 45.100 0.170 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925