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 1xdy_1_J DATA FIRST_RESID 19 DATA SEQUENCE ALEFSKPAAW QNNLPLTPAD KVSGYNNFYE FGLDKADPAA NAGSLKTDPW DATA SEQUENCE TLKISGEVAK PLTLDHDDLT RRFPLEERIY RMRCVEAWSM VVPWIGFPLH DATA SEQUENCE KLLALAEPTS NAKYVAFETI YAPEQMPGQQ DRFIGGGLKY PYVEGLRLDE DATA SEQUENCE AMHPLTLMTV GVYGKALPPQ NGAPVRLIVP WKYGFKGIKS IVSIKLTRER DATA SEQUENCE PPTTWNLAAP DEYGFYANVN PYVDHPRWSQ ATERFIGSGX XXXXQRQPTL DATA SEQUENCE LFNGYADQVA SLYRGLD 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.668 177.584 0.140 0.000 1.274 19 A CA 0.000 52.109 52.037 0.120 0.000 0.836 19 A CB 0.000 19.057 19.000 0.096 0.000 0.831 20 L N 0.611 121.972 121.223 0.229 0.000 2.283 20 L HA 0.632 4.972 4.340 -0.000 0.000 0.259 20 L C -0.058 176.984 176.870 0.286 0.000 1.027 20 L CA -0.753 54.243 54.840 0.260 0.000 0.828 20 L CB 2.177 44.409 42.059 0.289 0.000 1.380 20 L HN 0.812 nan 8.230 nan 0.000 0.425 21 E N 1.606 121.932 120.200 0.211 0.000 2.133 21 E HA 0.539 4.889 4.350 -0.000 0.000 0.274 21 E C -1.674 175.040 176.600 0.189 0.000 0.930 21 E CA -0.314 56.120 56.400 0.058 0.000 0.770 21 E CB 1.696 31.413 29.700 0.028 0.000 1.104 21 E HN 0.345 nan 8.360 nan 0.000 0.403 22 F N -0.445 119.531 119.950 0.042 0.000 2.678 22 F HA 0.446 4.973 4.527 -0.000 0.000 0.308 22 F C -0.233 175.596 175.800 0.049 0.000 1.118 22 F CA -1.183 56.847 58.000 0.050 0.000 0.959 22 F CB 0.563 39.591 39.000 0.047 0.000 1.305 22 F HN 0.254 nan 8.300 nan 0.000 0.443 23 S N 0.668 116.511 115.700 0.238 0.000 2.694 23 S HA 0.672 5.142 4.470 -0.000 0.000 0.278 23 S C -0.782 173.979 174.600 0.268 0.000 1.152 23 S CA -0.898 57.396 58.200 0.157 0.000 1.010 23 S CB 1.342 64.622 63.200 0.134 0.000 1.104 23 S HN 0.731 nan 8.310 nan 0.000 0.547 24 K N 1.288 121.800 120.400 0.187 0.000 2.827 24 K HA 0.347 4.667 4.320 -0.000 0.000 0.186 24 K C -2.955 173.738 176.600 0.155 0.000 1.093 24 K CA -1.331 55.074 56.287 0.196 0.000 0.993 24 K CB 1.103 33.703 32.500 0.166 0.000 1.199 24 K HN 0.424 nan 8.250 nan 0.000 0.598 25 P HA -0.075 nan 4.420 nan 0.000 0.265 25 P C 0.638 177.965 177.300 0.045 0.000 1.187 25 P CA 0.174 63.355 63.100 0.135 0.000 0.766 25 P CB 0.914 32.762 31.700 0.246 0.000 0.820 26 A N 3.676 126.478 122.820 -0.030 0.000 1.902 26 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 26 A C 2.081 179.569 177.584 -0.161 0.000 1.181 26 A CA 1.954 53.953 52.037 -0.064 0.000 0.623 26 A CB -1.510 17.453 19.000 -0.062 0.000 0.818 26 A HN 0.571 nan 8.150 nan 0.000 0.443 27 A N -1.938 120.659 122.820 -0.371 0.000 2.125 27 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 27 A C 1.565 178.720 177.584 -0.716 0.000 1.156 27 A CA 1.055 52.691 52.037 -0.668 0.000 0.671 27 A CB -0.754 17.621 19.000 -1.042 0.000 0.794 27 A HN 0.803 nan 8.150 nan 0.000 0.459 28 W N -1.679 119.679 121.300 0.097 0.000 3.005 28 W HA 0.423 5.083 4.660 -0.000 0.000 0.374 28 W C 0.602 177.161 176.519 0.067 0.000 1.076 28 W CA -0.651 56.757 57.345 0.105 0.000 1.794 28 W CB 0.449 29.940 29.460 0.051 0.000 1.113 28 W HN 0.108 nan 8.180 nan 0.000 0.584 29 Q N 2.549 122.447 119.800 0.163 0.000 2.230 29 Q HA 0.346 4.686 4.340 -0.000 0.000 0.253 29 Q C -0.156 175.899 176.000 0.092 0.000 0.919 29 Q CA -0.022 55.850 55.803 0.116 0.000 0.908 29 Q CB 0.877 29.660 28.738 0.076 0.000 1.245 29 Q HN 0.236 nan 8.270 nan 0.000 0.437 30 N N 0.289 119.040 118.700 0.085 0.000 3.308 30 N HA 0.328 5.068 4.740 -0.000 0.000 0.276 30 N C -0.923 174.616 175.510 0.049 0.000 1.533 30 N CA -0.682 52.409 53.050 0.069 0.000 0.878 30 N CB 0.386 38.932 38.487 0.099 0.000 1.566 30 N HN 0.358 nan 8.380 nan 0.000 0.546 31 N N -0.649 118.072 118.700 0.035 0.000 2.214 31 N HA 0.241 4.981 4.740 -0.000 0.000 0.214 31 N C -0.380 175.137 175.510 0.011 0.000 1.132 31 N CA -0.106 52.956 53.050 0.021 0.000 0.856 31 N CB 0.320 38.813 38.487 0.011 0.000 1.020 31 N HN 0.438 nan 8.380 nan 0.000 0.509 32 L N 2.694 123.927 121.223 0.016 0.000 2.506 32 L HA 0.073 4.413 4.340 -0.000 0.000 0.281 32 L C -1.610 175.260 176.870 -0.000 0.000 1.228 32 L CA -0.914 53.920 54.840 -0.011 0.000 0.850 32 L CB -0.203 41.864 42.059 0.013 0.000 1.110 32 L HN -0.096 nan 8.230 nan 0.000 0.496 33 P HA 0.168 nan 4.420 nan 0.000 0.275 33 P C -0.879 176.510 177.300 0.149 0.000 1.227 33 P CA -0.216 62.901 63.100 0.029 0.000 0.781 33 P CB 0.788 32.474 31.700 -0.024 0.000 0.906 34 L N 1.869 123.194 121.223 0.170 0.000 2.357 34 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 34 L C 1.039 178.049 176.870 0.233 0.000 1.080 34 L CA -0.531 54.427 54.840 0.197 0.000 0.803 34 L CB 0.592 42.739 42.059 0.148 0.000 1.174 34 L HN 0.289 nan 8.230 nan 0.000 0.443 35 T N 3.540 118.194 114.554 0.167 0.000 2.814 35 T HA 0.207 4.557 4.350 -0.000 0.000 0.297 35 T C -2.204 172.540 174.700 0.073 0.000 0.956 35 T CA -0.869 61.235 62.100 0.007 0.000 1.123 35 T CB 0.701 69.507 68.868 -0.104 0.000 0.902 35 T HN 0.395 nan 8.240 nan 0.000 0.528 36 P HA 0.111 nan 4.420 nan 0.000 0.268 36 P C 0.614 177.825 177.300 -0.148 0.000 1.208 36 P CA -0.206 62.853 63.100 -0.068 0.000 0.777 36 P CB 0.603 32.243 31.700 -0.100 0.000 0.875 37 A N 3.310 125.843 122.820 -0.480 0.000 1.917 37 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 37 A C 1.649 179.100 177.584 -0.222 0.000 1.182 37 A CA 2.454 54.150 52.037 -0.568 0.000 0.633 37 A CB -1.692 16.724 19.000 -0.974 0.000 0.819 37 A HN 0.672 nan 8.150 nan 0.000 0.448 38 D N -0.621 119.664 120.400 -0.191 0.000 2.263 38 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 38 D C 1.652 177.905 176.300 -0.079 0.000 0.971 38 D CA 1.484 55.416 54.000 -0.115 0.000 0.867 38 D CB -0.127 40.610 40.800 -0.105 0.000 0.929 38 D HN 0.535 nan 8.370 nan 0.000 0.492 39 K N 0.098 120.443 120.400 -0.091 0.000 2.242 39 K HA 0.098 4.418 4.320 -0.000 0.000 0.200 39 K C 1.993 178.577 176.600 -0.027 0.000 1.050 39 K CA 0.264 56.500 56.287 -0.085 0.000 0.981 39 K CB 0.278 32.673 32.500 -0.176 0.000 0.795 39 K HN 0.028 nan 8.250 nan 0.000 0.477 40 V N 1.248 121.155 119.914 -0.013 0.000 2.490 40 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 40 V C 1.317 177.456 176.094 0.075 0.000 1.061 40 V CA 1.718 64.043 62.300 0.041 0.000 1.064 40 V CB -0.119 31.732 31.823 0.047 0.000 0.670 40 V HN 0.172 nan 8.190 nan 0.000 0.461 41 S N -0.696 115.029 115.700 0.041 0.000 2.664 41 S HA 0.383 4.853 4.470 -0.000 0.000 0.245 41 S C 1.276 175.892 174.600 0.028 0.000 1.019 41 S CA 0.470 58.698 58.200 0.047 0.000 0.996 41 S CB 1.000 64.219 63.200 0.032 0.000 0.878 41 S HN 0.626 nan 8.310 nan 0.000 0.493 42 G N -0.146 108.673 108.800 0.031 0.000 3.215 42 G HA2 0.204 4.164 3.960 -0.000 0.000 0.236 42 G HA3 0.204 4.164 3.960 -0.000 0.000 0.236 42 G C -0.296 174.645 174.900 0.068 0.000 1.029 42 G CA -0.086 45.030 45.100 0.026 0.000 0.909 42 G HN 0.459 nan 8.290 nan 0.000 0.543 43 Y N 1.886 122.126 120.300 -0.099 0.000 2.646 43 Y HA 0.555 5.105 4.550 -0.000 0.000 0.334 43 Y C -0.780 175.057 175.900 -0.105 0.000 1.004 43 Y CA -0.984 57.008 58.100 -0.180 0.000 1.301 43 Y CB 0.546 38.800 38.460 -0.342 0.000 1.093 43 Y HN 0.080 nan 8.280 nan 0.000 0.530 44 N N 2.578 121.207 118.700 -0.117 0.000 2.321 44 N HA 0.406 5.146 4.740 -0.000 0.000 0.290 44 N C -1.778 173.807 175.510 0.126 0.000 1.212 44 N CA -1.081 52.006 53.050 0.061 0.000 0.767 44 N CB 1.104 39.672 38.487 0.137 0.000 1.494 44 N HN 0.339 nan 8.380 nan 0.000 0.479 45 N N 1.200 120.043 118.700 0.238 0.000 2.518 45 N HA 0.364 5.104 4.740 -0.000 0.000 0.254 45 N C -1.735 173.974 175.510 0.332 0.000 0.979 45 N CA -0.162 53.069 53.050 0.303 0.000 0.930 45 N CB 0.530 39.155 38.487 0.230 0.000 1.152 45 N HN 0.525 nan 8.380 nan 0.000 0.505 46 F N 3.160 123.309 119.950 0.331 0.000 3.167 46 F HA 0.130 4.657 4.527 -0.000 0.000 0.389 46 F C -0.127 175.959 175.800 0.477 0.000 1.233 46 F CA -0.670 57.521 58.000 0.319 0.000 1.238 46 F CB 0.500 39.692 39.000 0.320 0.000 1.971 46 F HN 0.347 nan 8.300 nan 0.000 0.651 47 Y N 1.454 122.041 120.300 0.479 0.000 2.207 47 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 47 Y C 1.947 177.888 175.900 0.069 0.000 1.156 47 Y CA 1.531 59.812 58.100 0.301 0.000 1.182 47 Y CB -0.607 38.089 38.460 0.394 0.000 0.979 47 Y HN 0.521 nan 8.280 nan 0.000 0.521 48 E N -0.897 119.361 120.200 0.096 0.000 2.233 48 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 48 E C 1.126 177.229 176.600 -0.827 0.000 1.004 48 E CA 1.526 57.579 56.400 -0.577 0.000 0.819 48 E CB -0.564 28.629 29.700 -0.846 0.000 0.738 48 E HN 0.485 nan 8.360 nan 0.000 0.478 49 F N -0.880 118.937 119.950 -0.221 0.000 2.654 49 F HA 0.410 4.937 4.527 -0.000 0.000 0.303 49 F C 0.761 176.503 175.800 -0.097 0.000 1.099 49 F CA 0.193 58.077 58.000 -0.195 0.000 1.270 49 F CB 1.107 39.961 39.000 -0.244 0.000 1.024 49 F HN -0.002 nan 8.300 nan 0.000 0.548 50 G N 0.026 108.836 108.800 0.017 0.000 2.525 50 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.685 50 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.685 50 G C 0.111 174.939 174.900 -0.119 0.000 1.285 50 G CA -0.934 44.134 45.100 -0.052 0.000 0.849 50 G HN 0.057 nan 8.290 nan 0.000 0.653 51 L N 0.110 121.141 121.223 -0.320 0.000 2.156 51 L HA 0.080 4.420 4.340 -0.000 0.000 0.208 51 L C 1.191 177.960 176.870 -0.168 0.000 1.095 51 L CA 0.769 55.311 54.840 -0.497 0.000 0.770 51 L CB -0.419 41.308 42.059 -0.553 0.000 0.914 51 L HN 0.517 nan 8.230 nan 0.000 0.439 52 D N 0.252 120.594 120.400 -0.096 0.000 2.382 52 D HA 0.002 4.642 4.640 -0.000 0.000 0.240 52 D C 1.167 177.432 176.300 -0.059 0.000 1.146 52 D CA -0.009 53.956 54.000 -0.060 0.000 0.897 52 D CB 0.679 41.457 40.800 -0.038 0.000 1.197 52 D HN -0.164 nan 8.370 nan 0.000 0.432 53 K N 1.028 121.337 120.400 -0.153 0.000 2.147 53 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 53 K C 1.373 177.887 176.600 -0.144 0.000 1.049 53 K CA 0.831 56.942 56.287 -0.294 0.000 0.936 53 K CB -0.168 31.919 32.500 -0.688 0.000 0.722 53 K HN 0.432 nan 8.250 nan 0.000 0.446 54 A N 0.945 123.722 122.820 -0.072 0.000 2.238 54 A HA -0.018 4.302 4.320 -0.000 0.000 0.210 54 A C 1.381 178.960 177.584 -0.008 0.000 1.179 54 A CA 0.366 52.386 52.037 -0.027 0.000 0.827 54 A CB 0.053 19.044 19.000 -0.016 0.000 0.856 54 A HN 0.069 nan 8.150 nan 0.000 0.488 55 D N 1.014 121.417 120.400 0.005 0.000 2.092 55 D HA -0.107 4.533 4.640 -0.000 0.000 0.193 55 D C -0.496 175.827 176.300 0.040 0.000 0.994 55 D CA 1.562 55.580 54.000 0.029 0.000 0.828 55 D CB -1.456 39.369 40.800 0.041 0.000 0.963 55 D HN 0.257 nan 8.370 nan 0.000 0.450 56 P HA -0.156 nan 4.420 nan 0.000 0.215 56 P C 1.248 178.488 177.300 -0.100 0.000 1.163 56 P CA 2.293 65.409 63.100 0.027 0.000 0.894 56 P CB -0.121 31.698 31.700 0.198 0.000 0.791 57 A N -0.314 122.484 122.820 -0.037 0.000 1.940 57 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 57 A C 2.322 179.862 177.584 -0.074 0.000 1.176 57 A CA 2.276 54.281 52.037 -0.054 0.000 0.631 57 A CB -1.632 17.355 19.000 -0.021 0.000 0.814 57 A HN 0.217 nan 8.150 nan 0.000 0.446 58 A N -0.372 122.416 122.820 -0.054 0.000 1.968 58 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 58 A C 1.772 179.317 177.584 -0.064 0.000 1.169 58 A CA 1.566 53.575 52.037 -0.046 0.000 0.638 58 A CB -0.276 18.711 19.000 -0.022 0.000 0.812 58 A HN 0.583 nan 8.150 nan 0.000 0.446 59 N N -0.850 117.792 118.700 -0.096 0.000 2.332 59 N HA 0.143 4.883 4.740 -0.000 0.000 0.190 59 N C 1.487 176.822 175.510 -0.292 0.000 1.117 59 N CA 0.844 53.841 53.050 -0.088 0.000 0.883 59 N CB -0.131 38.399 38.487 0.072 0.000 1.089 59 N HN 0.356 nan 8.380 nan 0.000 0.480 60 A N 1.008 123.392 122.820 -0.726 0.000 2.225 60 A HA 0.072 4.392 4.320 -0.000 0.000 0.215 60 A C 2.164 179.449 177.584 -0.498 0.000 1.164 60 A CA 1.407 52.664 52.037 -1.300 0.000 0.710 60 A CB -0.964 17.310 19.000 -1.211 0.000 0.780 60 A HN 0.301 nan 8.150 nan 0.000 0.473 61 G N 0.312 108.957 108.800 -0.259 0.000 2.432 61 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 61 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 61 G C 1.769 176.634 174.900 -0.058 0.000 1.135 61 G CA 1.355 46.382 45.100 -0.120 0.000 0.767 61 G HN 0.868 nan 8.290 nan 0.000 0.550 62 S N -0.479 115.202 115.700 -0.032 0.000 2.547 62 S HA 0.167 4.637 4.470 -0.000 0.000 0.235 62 S C 1.026 175.669 174.600 0.072 0.000 0.980 62 S CA -0.128 58.090 58.200 0.031 0.000 0.941 62 S CB -0.064 63.170 63.200 0.057 0.000 0.763 62 S HN 0.127 nan 8.310 nan 0.000 0.532 63 L N 2.527 123.802 121.223 0.087 0.000 2.281 63 L HA 0.453 4.793 4.340 -0.000 0.000 0.285 63 L C -0.113 176.836 176.870 0.131 0.000 1.074 63 L CA 0.179 55.115 54.840 0.161 0.000 0.817 63 L CB 0.912 43.130 42.059 0.265 0.000 1.168 63 L HN 0.182 nan 8.230 nan 0.000 0.434 64 K N 2.952 123.444 120.400 0.153 0.000 2.284 64 K HA 0.175 4.495 4.320 -0.000 0.000 0.287 64 K C 0.817 177.573 176.600 0.260 0.000 1.081 64 K CA -0.018 56.354 56.287 0.142 0.000 0.910 64 K CB 0.672 33.234 32.500 0.102 0.000 1.088 64 K HN 0.738 nan 8.250 nan 0.000 0.478 65 T N -0.703 113.961 114.554 0.184 0.000 3.069 65 T HA 0.069 4.419 4.350 -0.000 0.000 0.252 65 T C -0.075 174.707 174.700 0.138 0.000 1.053 65 T CA -0.320 61.904 62.100 0.207 0.000 0.964 65 T CB 0.110 68.957 68.868 -0.034 0.000 1.005 65 T HN 0.387 nan 8.240 nan 0.000 0.532 66 D N 2.235 122.622 120.400 -0.020 0.000 2.736 66 D HA 0.375 5.015 4.640 -0.000 0.000 0.243 66 D C -2.591 173.675 176.300 -0.057 0.000 1.304 66 D CA -1.596 52.229 54.000 -0.291 0.000 0.934 66 D CB 2.139 42.533 40.800 -0.676 0.000 1.382 66 D HN 0.018 nan 8.370 nan 0.000 0.571 67 P HA 0.227 nan 4.420 nan 0.000 0.272 67 P C -0.752 176.716 177.300 0.279 0.000 1.240 67 P CA -0.603 62.558 63.100 0.103 0.000 0.791 67 P CB 0.943 32.688 31.700 0.075 0.000 0.978 68 W N -0.062 121.294 121.300 0.094 0.000 3.217 68 W HA 0.290 4.950 4.660 0.000 0.000 0.323 68 W C -1.636 174.956 176.519 0.121 0.000 1.216 68 W CA -0.419 57.003 57.345 0.128 0.000 1.194 68 W CB 2.766 32.351 29.460 0.208 0.000 1.397 68 W HN 0.201 nan 8.180 nan 0.000 0.537 69 T N 5.386 119.827 114.554 -0.188 0.000 2.847 69 T HA 0.401 4.751 4.350 -0.000 0.000 0.291 69 T C -0.847 173.845 174.700 -0.013 0.000 0.998 69 T CA -0.471 61.608 62.100 -0.034 0.000 0.967 69 T CB 1.338 70.155 68.868 -0.085 0.000 0.954 69 T HN 0.339 nan 8.240 nan 0.000 0.441 70 L N 3.677 125.020 121.223 0.201 0.000 2.298 70 L HA 0.594 4.934 4.340 -0.000 0.000 0.284 70 L C -0.294 176.665 176.870 0.150 0.000 1.013 70 L CA -0.736 54.248 54.840 0.239 0.000 0.824 70 L CB 1.040 43.307 42.059 0.348 0.000 1.221 70 L HN 0.470 nan 8.230 nan 0.000 0.418 71 K N 5.621 126.084 120.400 0.104 0.000 2.206 71 K HA 0.508 4.828 4.320 -0.000 0.000 0.264 71 K C -1.032 175.607 176.600 0.064 0.000 0.967 71 K CA -0.706 55.624 56.287 0.071 0.000 0.844 71 K CB 1.229 33.752 32.500 0.039 0.000 1.099 71 K HN 0.480 nan 8.250 nan 0.000 0.441 72 I N 4.116 124.722 120.570 0.059 0.000 2.330 72 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 72 I C 0.240 176.372 176.117 0.025 0.000 1.001 72 I CA -0.180 61.144 61.300 0.041 0.000 1.193 72 I CB 0.568 38.605 38.000 0.061 0.000 1.345 72 I HN 0.788 nan 8.210 nan 0.000 0.461 73 S N 3.980 119.684 115.700 0.007 0.000 2.998 73 S HA 0.974 5.444 4.470 -0.000 0.000 0.321 73 S C 0.117 174.716 174.600 -0.001 0.000 1.171 73 S CA -0.101 58.103 58.200 0.006 0.000 0.882 73 S CB 1.853 65.056 63.200 0.006 0.000 1.301 73 S HN 1.231 nan 8.310 nan 0.000 0.629 74 G N 0.912 109.713 108.800 0.001 0.000 2.499 74 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.232 74 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.232 74 G C -0.415 174.490 174.900 0.008 0.000 1.251 74 G CA 0.235 45.337 45.100 0.002 0.000 0.917 74 G HN 1.016 nan 8.290 nan 0.000 0.580 75 E N 0.189 120.396 120.200 0.012 0.000 2.614 75 E HA 0.471 4.821 4.350 -0.000 0.000 0.321 75 E C 0.070 176.680 176.600 0.017 0.000 1.354 75 E CA 0.254 56.664 56.400 0.017 0.000 1.469 75 E CB -0.209 29.505 29.700 0.024 0.000 1.197 75 E HN 0.649 nan 8.360 nan 0.000 0.497 76 V N 0.977 120.900 119.914 0.016 0.000 2.823 76 V HA 0.494 4.614 4.120 -0.000 0.000 0.312 76 V C 0.845 176.950 176.094 0.019 0.000 1.072 76 V CA -0.066 62.246 62.300 0.019 0.000 0.937 76 V CB 1.938 33.773 31.823 0.020 0.000 1.013 76 V HN 0.455 nan 8.190 nan 0.000 0.430 77 A N 3.755 126.588 122.820 0.022 0.000 1.975 77 A HA 0.178 4.498 4.320 -0.000 0.000 0.215 77 A C 0.931 178.528 177.584 0.021 0.000 1.170 77 A CA 0.833 52.882 52.037 0.020 0.000 0.656 77 A CB 0.079 19.091 19.000 0.020 0.000 0.821 77 A HN 0.690 nan 8.150 nan 0.000 0.449 78 K N 0.880 121.296 120.400 0.026 0.000 2.752 78 K HA 0.266 4.586 4.320 -0.000 0.000 0.199 78 K C -3.015 173.603 176.600 0.031 0.000 1.069 78 K CA -1.881 54.422 56.287 0.026 0.000 1.033 78 K CB 1.805 34.321 32.500 0.028 0.000 1.229 78 K HN 0.215 nan 8.250 nan 0.000 0.572 79 P HA 0.063 nan 4.420 nan 0.000 0.268 79 P C -0.547 176.774 177.300 0.034 0.000 1.208 79 P CA -0.090 63.028 63.100 0.030 0.000 0.777 79 P CB 0.792 32.506 31.700 0.022 0.000 0.875 80 L N -1.764 119.485 121.223 0.044 0.000 2.720 80 L HA 0.852 5.192 4.340 -0.000 0.000 0.261 80 L C -0.957 175.949 176.870 0.059 0.000 1.046 80 L CA -0.842 54.027 54.840 0.048 0.000 0.886 80 L CB 1.880 43.971 42.059 0.053 0.000 1.493 80 L HN 0.394 nan 8.230 nan 0.000 0.407 81 T N 0.636 115.226 114.554 0.060 0.000 2.921 81 T HA 0.748 5.098 4.350 -0.000 0.000 0.297 81 T C -1.311 173.441 174.700 0.087 0.000 1.013 81 T CA -0.368 61.776 62.100 0.075 0.000 0.990 81 T CB 1.315 70.217 68.868 0.057 0.000 1.023 81 T HN 0.533 nan 8.240 nan 0.000 0.447 82 L N 4.525 125.824 121.223 0.126 0.000 2.344 82 L HA 0.667 5.007 4.340 -0.000 0.000 0.272 82 L C 0.309 177.281 176.870 0.169 0.000 1.035 82 L CA -0.436 54.486 54.840 0.136 0.000 0.807 82 L CB 1.628 43.796 42.059 0.182 0.000 1.237 82 L HN 0.863 nan 8.230 nan 0.000 0.442 83 D N -1.899 118.595 120.400 0.156 0.000 2.494 83 D HA 0.202 4.842 4.640 -0.000 0.000 0.259 83 D C 0.965 177.418 176.300 0.255 0.000 1.109 83 D CA -0.412 53.712 54.000 0.207 0.000 1.040 83 D CB 0.233 41.125 40.800 0.154 0.000 1.175 83 D HN 0.544 nan 8.370 nan 0.000 0.584 84 H N -0.461 118.731 119.070 0.204 0.000 2.265 84 H HA -0.182 4.374 4.556 -0.000 0.000 0.293 84 H C 0.931 176.326 175.328 0.112 0.000 1.089 84 H CA 2.630 58.782 56.048 0.174 0.000 1.244 84 H CB -0.117 29.742 29.762 0.163 0.000 1.355 84 H HN 0.396 nan 8.280 nan 0.000 0.485 85 D N 0.109 120.578 120.400 0.115 0.000 2.149 85 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 85 D C 1.734 178.025 176.300 -0.015 0.000 0.990 85 D CA 1.343 55.355 54.000 0.021 0.000 0.839 85 D CB -0.335 40.508 40.800 0.071 0.000 0.948 85 D HN 0.523 nan 8.370 nan 0.000 0.460 86 D N 0.689 121.098 120.400 0.016 0.000 2.149 86 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 86 D C 2.418 178.728 176.300 0.016 0.000 0.990 86 D CA 0.324 54.316 54.000 -0.013 0.000 0.839 86 D CB -0.370 40.440 40.800 0.016 0.000 0.948 86 D HN 0.268 nan 8.370 nan 0.000 0.460 87 L N 0.434 121.694 121.223 0.061 0.000 2.089 87 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 87 L C 2.241 179.209 176.870 0.164 0.000 1.079 87 L CA 1.805 56.735 54.840 0.150 0.000 0.758 87 L CB -0.867 41.211 42.059 0.032 0.000 0.891 87 L HN 0.162 nan 8.230 nan 0.000 0.433 88 T N -4.458 110.116 114.554 0.035 0.000 3.054 88 T HA 0.203 4.553 4.350 -0.000 0.000 0.255 88 T C 1.489 176.214 174.700 0.042 0.000 1.035 88 T CA -0.253 61.882 62.100 0.058 0.000 0.941 88 T CB 0.333 69.207 68.868 0.009 0.000 1.026 88 T HN 0.291 nan 8.240 nan 0.000 0.533 89 R N -0.586 119.909 120.500 -0.010 0.000 2.568 89 R HA 0.391 4.731 4.340 -0.000 0.000 0.254 89 R C 2.061 178.275 176.300 -0.143 0.000 0.925 89 R CA -0.344 55.728 56.100 -0.046 0.000 1.025 89 R CB 0.068 30.343 30.300 -0.042 0.000 1.428 89 R HN 0.050 nan 8.270 nan 0.000 0.573 90 R N 0.742 121.086 120.500 -0.259 0.000 2.115 90 R HA 0.051 4.391 4.340 -0.000 0.000 0.230 90 R C -0.468 175.329 176.300 -0.838 0.000 1.111 90 R CA 1.396 57.133 56.100 -0.605 0.000 0.976 90 R CB 0.093 29.884 30.300 -0.849 0.000 0.870 90 R HN -0.072 nan 8.270 nan 0.000 0.445 91 F N -0.185 119.580 119.950 -0.307 0.000 2.588 91 F HA 0.481 5.008 4.527 -0.000 0.000 0.314 91 F C -2.018 173.719 175.800 -0.104 0.000 1.069 91 F CA -3.088 54.751 58.000 -0.269 0.000 0.931 91 F CB 1.336 40.016 39.000 -0.533 0.000 1.260 91 F HN -0.143 nan 8.300 nan 0.000 0.465 92 P HA 0.139 nan 4.420 nan 0.000 0.271 92 P C -0.951 176.475 177.300 0.211 0.000 1.216 92 P CA -0.103 63.090 63.100 0.156 0.000 0.771 92 P CB 1.024 32.806 31.700 0.135 0.000 0.864 93 L N 3.601 124.951 121.223 0.213 0.000 2.312 93 L HA 0.310 4.650 4.340 -0.000 0.000 0.281 93 L C 0.814 177.821 176.870 0.228 0.000 1.070 93 L CA 0.073 55.053 54.840 0.234 0.000 0.805 93 L CB 0.404 42.609 42.059 0.244 0.000 1.174 93 L HN 0.420 nan 8.230 nan 0.000 0.434 94 E N 2.002 122.293 120.200 0.151 0.000 2.288 94 E HA 0.384 4.734 4.350 -0.000 0.000 0.268 94 E C -1.150 175.460 176.600 0.016 0.000 0.885 94 E CA -0.806 55.681 56.400 0.145 0.000 0.767 94 E CB 2.341 32.122 29.700 0.135 0.000 1.220 94 E HN 0.456 nan 8.360 nan 0.000 0.427 95 E N 2.577 122.813 120.200 0.060 0.000 2.283 95 E HA 0.245 4.595 4.350 -0.000 0.000 0.278 95 E C -0.815 175.749 176.600 -0.061 0.000 1.027 95 E CA -0.410 55.926 56.400 -0.107 0.000 0.843 95 E CB 0.759 30.432 29.700 -0.045 0.000 1.062 95 E HN 0.326 nan 8.360 nan 0.000 0.401 96 R N 4.241 124.613 120.500 -0.214 0.000 2.574 96 R HA 0.420 4.760 4.340 -0.000 0.000 0.288 96 R C -0.718 175.398 176.300 -0.307 0.000 1.004 96 R CA -0.712 55.211 56.100 -0.294 0.000 0.895 96 R CB 1.541 31.312 30.300 -0.881 0.000 1.191 96 R HN 0.556 nan 8.270 nan 0.000 0.444 97 I N 4.258 124.788 120.570 -0.067 0.000 2.310 97 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 97 I C -0.493 175.773 176.117 0.249 0.000 1.073 97 I CA -0.259 61.032 61.300 -0.015 0.000 1.216 97 I CB 0.292 38.309 38.000 0.027 0.000 1.415 97 I HN 0.424 nan 8.210 nan 0.000 0.480 98 Y N 5.329 125.699 120.300 0.116 0.000 2.496 98 Y HA 0.543 5.093 4.550 -0.000 0.000 0.331 98 Y C 0.526 176.562 175.900 0.227 0.000 1.140 98 Y CA -1.505 56.746 58.100 0.251 0.000 1.166 98 Y CB 1.634 40.244 38.460 0.250 0.000 1.249 98 Y HN 0.453 nan 8.280 nan 0.000 0.479 99 R N 2.096 122.881 120.500 0.476 0.000 2.457 99 R HA 0.448 4.788 4.340 -0.000 0.000 0.284 99 R C -1.032 175.456 176.300 0.313 0.000 1.024 99 R CA -0.655 55.639 56.100 0.323 0.000 1.025 99 R CB 1.393 31.833 30.300 0.234 0.000 1.063 99 R HN 0.546 nan 8.270 nan 0.000 0.493 100 M N 2.822 122.578 119.600 0.260 0.000 2.085 100 M HA 0.254 4.734 4.480 -0.000 0.000 0.309 100 M C -1.293 175.059 176.300 0.085 0.000 0.947 100 M CA -0.996 54.428 55.300 0.207 0.000 0.918 100 M CB 1.450 34.234 32.600 0.307 0.000 1.504 100 M HN 0.704 nan 8.290 nan 0.000 0.420 101 R N 4.024 124.522 120.500 -0.003 0.000 2.275 101 R HA 0.389 4.729 4.340 -0.000 0.000 0.326 101 R C -1.010 175.184 176.300 -0.176 0.000 0.973 101 R CA -0.173 55.889 56.100 -0.064 0.000 0.854 101 R CB 0.466 30.781 30.300 0.024 0.000 1.156 101 R HN 0.810 nan 8.270 nan 0.000 0.487 102 C N 3.970 122.947 119.300 -0.539 0.000 2.605 102 C HA 0.184 4.644 4.460 -0.000 0.000 0.404 102 C C 2.003 176.784 174.990 -0.349 0.000 1.284 102 C CA -0.498 58.129 59.018 -0.652 0.000 2.199 102 C CB 0.476 27.307 27.740 -1.515 0.000 2.647 102 C HN 0.835 nan 8.230 nan 0.000 0.604 103 V N 3.759 123.533 119.914 -0.232 0.000 2.867 103 V HA -0.084 4.036 4.120 -0.000 0.000 0.260 103 V C 2.032 178.118 176.094 -0.014 0.000 1.099 103 V CA 2.189 64.313 62.300 -0.293 0.000 1.122 103 V CB -0.642 31.103 31.823 -0.129 0.000 0.708 103 V HN 0.972 nan 8.190 nan 0.000 0.490 104 E N 0.509 120.611 120.200 -0.164 0.000 2.512 104 E HA 0.271 4.621 4.350 -0.000 0.000 0.195 104 E C 1.063 177.443 176.600 -0.365 0.000 1.083 104 E CA 0.526 56.730 56.400 -0.328 0.000 0.873 104 E CB -0.167 29.394 29.700 -0.232 0.000 0.897 104 E HN 0.661 nan 8.360 nan 0.000 0.514 105 A N 0.990 123.699 122.820 -0.184 0.000 3.009 105 A HA -0.137 4.183 4.320 -0.000 0.000 0.264 105 A C -0.204 177.418 177.584 0.063 0.000 1.408 105 A CA 0.921 52.924 52.037 -0.057 0.000 0.789 105 A CB -2.429 16.528 19.000 -0.073 0.000 1.040 105 A HN 0.549 nan 8.150 nan 0.000 0.576 106 W N -0.916 120.394 121.300 0.018 0.000 2.950 106 W HA 0.788 5.448 4.660 -0.000 0.000 0.340 106 W C -0.130 176.433 176.519 0.073 0.000 1.139 106 W CA -0.283 57.081 57.345 0.032 0.000 1.188 106 W CB 1.168 30.653 29.460 0.042 0.000 1.426 106 W HN 1.045 nan 8.180 nan 0.000 0.531 107 S N 1.591 117.558 115.700 0.445 0.000 2.651 107 S HA 0.859 5.329 4.470 -0.000 0.000 0.279 107 S C -1.008 173.791 174.600 0.331 0.000 1.148 107 S CA -0.995 57.397 58.200 0.322 0.000 0.837 107 S CB 2.735 66.095 63.200 0.267 0.000 1.138 107 S HN 0.625 nan 8.310 nan 0.000 0.478 108 M N 0.561 120.341 119.600 0.299 0.000 2.664 108 M HA 0.605 5.085 4.480 -0.000 0.000 0.279 108 M C -1.779 174.714 176.300 0.322 0.000 1.275 108 M CA -0.811 54.594 55.300 0.175 0.000 0.829 108 M CB 2.564 35.247 32.600 0.139 0.000 1.727 108 M HN 0.530 nan 8.290 nan 0.000 0.459 109 V N 1.903 121.995 119.914 0.296 0.000 2.444 109 V HA 0.671 4.791 4.120 -0.000 0.000 0.294 109 V C -1.113 174.958 176.094 -0.038 0.000 1.022 109 V CA -0.651 61.773 62.300 0.207 0.000 0.850 109 V CB 1.942 33.929 31.823 0.275 0.000 0.992 109 V HN 0.599 nan 8.190 nan 0.000 0.426 110 V N 6.668 126.433 119.914 -0.248 0.000 2.709 110 V HA 0.504 4.624 4.120 -0.000 0.000 0.308 110 V C -2.499 173.116 176.094 -0.798 0.000 1.062 110 V CA -1.815 60.067 62.300 -0.696 0.000 0.901 110 V CB 2.784 33.782 31.823 -1.375 0.000 1.003 110 V HN 0.737 nan 8.190 nan 0.000 0.425 111 P HA 0.200 nan 4.420 nan 0.000 0.241 111 P C -0.724 176.238 177.300 -0.562 0.000 1.780 111 P CA -0.285 62.442 63.100 -0.621 0.000 1.111 111 P CB -0.036 31.260 31.700 -0.672 0.000 1.852 112 W N 3.243 124.326 121.300 -0.362 0.000 2.184 112 W HA 0.386 5.046 4.660 -0.000 0.000 0.338 112 W C 0.657 176.931 176.519 -0.407 0.000 1.257 112 W CA -0.734 56.398 57.345 -0.356 0.000 1.243 112 W CB 0.700 29.946 29.460 -0.357 0.000 1.122 112 W HN 0.141 nan 8.180 nan 0.000 0.585 113 I N 2.479 122.992 120.570 -0.095 0.000 2.436 113 I HA 0.755 4.925 4.170 -0.000 0.000 0.289 113 I C 0.505 176.522 176.117 -0.167 0.000 1.010 113 I CA -0.324 60.835 61.300 -0.234 0.000 1.098 113 I CB 1.374 39.148 38.000 -0.378 0.000 1.266 113 I HN 0.615 nan 8.210 nan 0.000 0.434 114 G N 5.120 113.824 108.800 -0.160 0.000 2.494 114 G HA2 0.598 4.557 3.960 -0.000 0.000 0.308 114 G HA3 0.598 4.557 3.960 -0.000 0.000 0.308 114 G C -1.821 173.013 174.900 -0.109 0.000 1.263 114 G CA -0.576 44.400 45.100 -0.207 0.000 0.840 114 G HN 0.476 nan 8.290 nan 0.000 0.479 115 F N -1.025 118.821 119.950 -0.173 0.000 2.599 115 F HA 0.849 5.376 4.527 -0.000 0.000 0.311 115 F C -2.653 172.966 175.800 -0.302 0.000 1.076 115 F CA -3.063 54.817 58.000 -0.201 0.000 0.937 115 F CB 1.613 40.496 39.000 -0.194 0.000 1.282 115 F HN 0.383 nan 8.300 nan 0.000 0.460 116 P HA -0.007 nan 4.420 nan 0.000 0.271 116 P C 0.538 177.603 177.300 -0.392 0.000 1.218 116 P CA -0.238 62.630 63.100 -0.386 0.000 0.780 116 P CB 1.580 32.954 31.700 -0.544 0.000 0.901 117 L N 3.641 124.679 121.223 -0.307 0.000 2.141 117 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 117 L C 2.466 179.280 176.870 -0.094 0.000 1.094 117 L CA 2.096 56.846 54.840 -0.151 0.000 0.763 117 L CB -1.937 40.102 42.059 -0.034 0.000 0.908 117 L HN 0.524 nan 8.230 nan 0.000 0.437 118 H N -1.717 117.366 119.070 0.022 0.000 2.489 118 H HA -0.102 4.454 4.556 -0.000 0.000 0.295 118 H C 1.901 177.240 175.328 0.018 0.000 1.082 118 H CA 1.620 57.684 56.048 0.028 0.000 1.295 118 H CB -0.644 29.134 29.762 0.028 0.000 1.380 118 H HN 0.353 nan 8.280 nan 0.000 0.548 119 K N 0.353 120.675 120.400 -0.130 0.000 2.031 119 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 119 K C 2.253 178.824 176.600 -0.049 0.000 1.049 119 K CA 1.085 57.357 56.287 -0.024 0.000 0.939 119 K CB -0.158 32.227 32.500 -0.192 0.000 0.717 119 K HN 0.278 nan 8.250 nan 0.000 0.438 120 L N 1.384 122.445 121.223 -0.271 0.000 2.017 120 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 120 L C 2.160 179.091 176.870 0.102 0.000 1.073 120 L CA 1.256 56.064 54.840 -0.053 0.000 0.745 120 L CB -0.168 41.892 42.059 0.002 0.000 0.894 120 L HN 0.223 nan 8.230 nan 0.000 0.432 121 L N -0.536 120.733 121.223 0.076 0.000 2.131 121 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 121 L C 2.801 179.728 176.870 0.095 0.000 1.092 121 L CA 1.015 55.906 54.840 0.086 0.000 0.759 121 L CB -0.801 41.309 42.059 0.084 0.000 0.903 121 L HN 0.324 nan 8.230 nan 0.000 0.435 122 A N 0.159 123.048 122.820 0.115 0.000 1.902 122 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 122 A C 2.284 179.931 177.584 0.105 0.000 1.181 122 A CA 1.247 53.349 52.037 0.109 0.000 0.623 122 A CB -0.654 18.423 19.000 0.128 0.000 0.818 122 A HN 0.333 nan 8.150 nan 0.000 0.443 123 L N -0.884 120.422 121.223 0.139 0.000 2.043 123 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 123 L C 2.966 179.889 176.870 0.089 0.000 1.075 123 L CA 1.407 56.322 54.840 0.125 0.000 0.752 123 L CB -0.429 41.736 42.059 0.177 0.000 0.891 123 L HN 0.491 nan 8.230 nan 0.000 0.432 124 A N -1.162 121.711 122.820 0.089 0.000 2.067 124 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 124 A C 0.676 178.290 177.584 0.050 0.000 1.156 124 A CA 0.225 52.301 52.037 0.065 0.000 0.683 124 A CB -0.089 18.949 19.000 0.062 0.000 0.808 124 A HN 0.558 nan 8.150 nan 0.000 0.455 125 E N -0.509 119.723 120.200 0.053 0.000 2.442 125 E HA -0.117 4.233 4.350 -0.000 0.000 0.177 125 E C -2.433 174.187 176.600 0.033 0.000 1.505 125 E CA 0.269 56.694 56.400 0.041 0.000 0.662 125 E CB -1.712 28.009 29.700 0.035 0.000 1.117 125 E HN 0.537 nan 8.360 nan 0.000 0.375 126 P HA -0.109 nan 4.420 nan 0.000 0.262 126 P C 0.535 177.847 177.300 0.021 0.000 1.182 126 P CA 0.579 63.694 63.100 0.026 0.000 0.761 126 P CB 0.554 32.270 31.700 0.026 0.000 0.795 127 T N -0.819 113.746 114.554 0.019 0.000 2.766 127 T HA 0.078 4.428 4.350 -0.000 0.000 0.295 127 T C 1.470 176.179 174.700 0.014 0.000 1.024 127 T CA -0.044 62.066 62.100 0.016 0.000 1.018 127 T CB -0.040 68.837 68.868 0.016 0.000 1.002 127 T HN 0.385 nan 8.240 nan 0.000 0.532 128 S N 0.452 116.159 115.700 0.012 0.000 2.653 128 S HA -0.031 4.439 4.470 -0.000 0.000 0.233 128 S C 1.003 175.611 174.600 0.012 0.000 0.970 128 S CA 0.021 58.227 58.200 0.010 0.000 0.947 128 S CB -0.620 62.585 63.200 0.008 0.000 0.771 128 S HN 0.727 nan 8.310 nan 0.000 0.538 129 N N 1.283 119.993 118.700 0.017 0.000 2.205 129 N HA 0.303 5.043 4.740 -0.000 0.000 0.201 129 N C 0.005 175.535 175.510 0.033 0.000 1.128 129 N CA 0.318 53.382 53.050 0.023 0.000 0.867 129 N CB 0.815 39.315 38.487 0.023 0.000 0.996 129 N HN 0.521 nan 8.380 nan 0.000 0.503 130 A N 0.827 123.663 122.820 0.027 0.000 2.320 130 A HA 0.345 4.665 4.320 -0.000 0.000 0.287 130 A C 0.919 178.513 177.584 0.016 0.000 1.181 130 A CA -0.122 51.936 52.037 0.034 0.000 0.831 130 A CB 0.781 19.796 19.000 0.025 0.000 1.102 130 A HN 0.050 nan 8.150 nan 0.000 0.513 131 K N 1.003 121.423 120.400 0.033 0.000 2.474 131 K HA 0.184 4.504 4.320 -0.000 0.000 0.202 131 K C -0.927 175.480 176.600 -0.322 0.000 1.248 131 K CA 0.546 56.761 56.287 -0.119 0.000 0.946 131 K CB 0.552 33.003 32.500 -0.081 0.000 1.102 131 K HN 0.749 nan 8.250 nan 0.000 0.541 132 Y N -0.219 120.111 120.300 0.050 0.000 2.605 132 Y HA 0.447 4.997 4.550 -0.000 0.000 0.343 132 Y C -0.411 175.514 175.900 0.042 0.000 1.036 132 Y CA -1.238 56.912 58.100 0.083 0.000 1.065 132 Y CB 1.788 40.298 38.460 0.083 0.000 1.288 132 Y HN -0.417 nan 8.280 nan 0.000 0.481 133 V N 1.610 121.652 119.914 0.214 0.000 2.531 133 V HA 0.808 4.928 4.120 -0.000 0.000 0.301 133 V C -0.584 175.476 176.094 -0.058 0.000 1.034 133 V CA -0.912 61.372 62.300 -0.027 0.000 0.865 133 V CB 1.284 33.033 31.823 -0.124 0.000 0.995 133 V HN 0.857 nan 8.190 nan 0.000 0.424 134 A N 4.923 127.643 122.820 -0.167 0.000 2.317 134 A HA 0.958 5.278 4.320 -0.000 0.000 0.327 134 A C -1.141 176.300 177.584 -0.239 0.000 1.178 134 A CA -0.297 51.714 52.037 -0.045 0.000 0.817 134 A CB 0.709 19.719 19.000 0.018 0.000 1.189 134 A HN 0.594 nan 8.150 nan 0.000 0.489 135 F N 0.186 120.187 119.950 0.085 0.000 2.538 135 F HA 0.691 5.218 4.527 -0.000 0.000 0.325 135 F C 0.409 176.275 175.800 0.111 0.000 1.066 135 F CA -0.535 57.518 58.000 0.088 0.000 0.946 135 F CB 2.098 41.142 39.000 0.072 0.000 1.199 135 F HN 0.656 nan 8.300 nan 0.000 0.473 136 E N 0.468 120.850 120.200 0.303 0.000 2.290 136 E HA 0.394 4.744 4.350 -0.000 0.000 0.274 136 E C -1.383 175.384 176.600 0.277 0.000 0.889 136 E CA -0.558 55.993 56.400 0.252 0.000 0.760 136 E CB 1.863 31.659 29.700 0.161 0.000 1.206 136 E HN 0.645 nan 8.360 nan 0.000 0.419 137 T N 3.422 118.162 114.554 0.310 0.000 2.882 137 T HA 0.245 4.595 4.350 -0.000 0.000 0.287 137 T C 0.713 175.599 174.700 0.310 0.000 1.014 137 T CA -0.417 61.882 62.100 0.333 0.000 1.049 137 T CB 0.520 69.607 68.868 0.365 0.000 1.001 137 T HN 0.491 nan 8.240 nan 0.000 0.525 138 I N 1.706 122.471 120.570 0.326 0.000 2.993 138 I HA 0.148 4.318 4.170 -0.000 0.000 0.286 138 I C -0.865 175.390 176.117 0.229 0.000 1.215 138 I CA -0.288 61.137 61.300 0.209 0.000 1.393 138 I CB 0.372 38.465 38.000 0.156 0.000 1.371 138 I HN 0.638 nan 8.210 nan 0.000 0.602 139 Y N 6.343 126.665 120.300 0.036 0.000 2.338 139 Y HA 0.623 5.173 4.550 -0.000 0.000 0.328 139 Y C -0.484 175.403 175.900 -0.021 0.000 0.965 139 Y CA -0.597 57.514 58.100 0.019 0.000 1.208 139 Y CB 1.272 39.749 38.460 0.028 0.000 1.132 139 Y HN 0.547 nan 8.280 nan 0.000 0.469 140 A N 8.278 130.792 122.820 -0.510 0.000 3.474 140 A HA 0.323 4.643 4.320 -0.000 0.000 0.251 140 A C -2.317 174.988 177.584 -0.466 0.000 1.062 140 A CA -0.948 50.859 52.037 -0.383 0.000 0.945 140 A CB 0.099 19.004 19.000 -0.160 0.000 1.296 140 A HN 0.593 nan 8.150 nan 0.000 0.592 141 P HA -0.237 nan 4.420 nan 0.000 0.219 141 P C 0.710 177.840 177.300 -0.283 0.000 1.144 141 P CA 1.438 64.241 63.100 -0.495 0.000 0.806 141 P CB 0.292 31.717 31.700 -0.458 0.000 0.771 142 E N -0.900 119.171 120.200 -0.215 0.000 2.489 142 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 142 E C 1.679 178.219 176.600 -0.101 0.000 1.057 142 E CA 0.320 56.644 56.400 -0.128 0.000 0.866 142 E CB 0.024 29.673 29.700 -0.086 0.000 0.916 142 E HN 0.454 nan 8.360 nan 0.000 0.500 143 Q N -0.709 119.016 119.800 -0.125 0.000 2.245 143 Q HA 0.251 4.591 4.340 -0.000 0.000 0.250 143 Q C 0.075 176.023 176.000 -0.086 0.000 0.830 143 Q CA 0.046 55.818 55.803 -0.051 0.000 0.950 143 Q CB 0.932 29.671 28.738 0.001 0.000 1.124 143 Q HN 0.131 nan 8.270 nan 0.000 0.502 144 M N 2.603 122.030 119.600 -0.288 0.000 2.060 144 M HA 0.239 4.719 4.480 -0.000 0.000 0.342 144 M C -1.948 174.080 176.300 -0.452 0.000 1.031 144 M CA -1.935 53.019 55.300 -0.577 0.000 0.981 144 M CB 1.235 33.342 32.600 -0.820 0.000 1.376 144 M HN -0.145 nan 8.290 nan 0.000 0.397 145 P HA -0.212 nan 4.420 nan 0.000 0.218 145 P C 1.302 178.454 177.300 -0.247 0.000 1.154 145 P CA 2.036 65.017 63.100 -0.198 0.000 0.872 145 P CB -0.001 31.644 31.700 -0.091 0.000 0.790 146 G N -0.277 108.315 108.800 -0.347 0.000 2.509 146 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 146 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 146 G C 1.442 176.062 174.900 -0.466 0.000 1.124 146 G CA 0.201 45.100 45.100 -0.335 0.000 0.776 146 G HN 0.390 nan 8.290 nan 0.000 0.547 147 Q N -0.570 118.881 119.800 -0.582 0.000 2.365 147 Q HA 0.119 4.459 4.340 -0.000 0.000 0.203 147 Q C 1.546 177.419 176.000 -0.212 0.000 0.929 147 Q CA 0.237 55.710 55.803 -0.550 0.000 0.948 147 Q CB 0.319 28.703 28.738 -0.590 0.000 1.043 147 Q HN 0.569 nan 8.270 nan 0.000 0.505 148 Q N -0.558 119.141 119.800 -0.168 0.000 2.140 148 Q HA 0.122 4.462 4.340 -0.000 0.000 0.227 148 Q C -0.690 175.293 176.000 -0.029 0.000 0.798 148 Q CA 0.015 55.773 55.803 -0.076 0.000 0.987 148 Q CB 1.150 29.836 28.738 -0.087 0.000 1.161 148 Q HN 0.053 nan 8.270 nan 0.000 0.480 149 D N -0.125 120.259 120.400 -0.026 0.000 2.620 149 D HA 0.195 4.835 4.640 -0.000 0.000 0.252 149 D C 0.743 177.078 176.300 0.057 0.000 1.207 149 D CA -0.390 53.625 54.000 0.024 0.000 0.884 149 D CB 0.955 41.771 40.800 0.027 0.000 1.262 149 D HN -0.221 nan 8.370 nan 0.000 0.552 150 R N 2.622 123.176 120.500 0.089 0.000 2.170 150 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 150 R C 1.314 177.691 176.300 0.129 0.000 1.145 150 R CA 0.973 57.139 56.100 0.109 0.000 0.984 150 R CB -0.348 30.016 30.300 0.107 0.000 0.869 150 R HN 0.571 nan 8.270 nan 0.000 0.455 151 F N 0.019 119.982 119.950 0.022 0.000 2.453 151 F HA 0.081 4.608 4.527 -0.000 0.000 0.284 151 F C 1.969 177.762 175.800 -0.013 0.000 1.065 151 F CA 0.153 58.161 58.000 0.012 0.000 1.411 151 F CB 0.110 39.114 39.000 0.007 0.000 1.131 151 F HN -0.257 nan 8.300 nan 0.000 0.582 152 I N 0.949 121.450 120.570 -0.115 0.000 2.208 152 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 152 I C 2.423 178.392 176.117 -0.245 0.000 1.097 152 I CA 1.750 62.943 61.300 -0.179 0.000 1.363 152 I CB -2.128 35.842 38.000 -0.049 0.000 1.051 152 I HN 0.305 nan 8.210 nan 0.000 0.413 153 G N -0.606 108.121 108.800 -0.122 0.000 3.181 153 G HA2 0.272 4.231 3.960 -0.000 0.000 0.219 153 G HA3 0.272 4.231 3.960 -0.000 0.000 0.219 153 G C 1.367 176.321 174.900 0.090 0.000 1.182 153 G CA 0.422 45.542 45.100 0.033 0.000 0.791 153 G HN 0.585 nan 8.290 nan 0.000 0.537 154 G N -0.629 108.056 108.800 -0.192 0.000 2.175 154 G HA2 0.112 4.072 3.960 -0.000 0.000 0.265 154 G HA3 0.112 4.072 3.960 -0.000 0.000 0.265 154 G C 1.144 176.055 174.900 0.017 0.000 0.979 154 G CA 0.867 45.895 45.100 -0.120 0.000 0.663 154 G HN 1.894 nan 8.290 nan 0.000 0.533 155 G N -1.227 107.594 108.800 0.034 0.000 2.298 155 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.287 155 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.287 155 G C 0.169 175.012 174.900 -0.093 0.000 1.075 155 G CA 0.615 45.728 45.100 0.022 0.000 0.960 155 G HN 1.340 nan 8.290 nan 0.000 0.502 156 L N -0.853 120.260 121.223 -0.182 0.000 2.334 156 L HA 0.538 4.878 4.340 -0.000 0.000 0.272 156 L C 0.865 177.393 176.870 -0.570 0.000 1.020 156 L CA -1.105 53.416 54.840 -0.531 0.000 0.812 156 L CB 1.664 43.234 42.059 -0.816 0.000 1.264 156 L HN 0.180 nan 8.230 nan 0.000 0.439 157 K N 1.888 121.985 120.400 -0.505 0.000 2.310 157 K HA 0.249 4.569 4.320 -0.000 0.000 0.290 157 K C -1.326 175.031 176.600 -0.405 0.000 1.077 157 K CA -0.216 55.876 56.287 -0.324 0.000 0.922 157 K CB 0.300 32.666 32.500 -0.222 0.000 1.057 157 K HN 0.301 nan 8.250 nan 0.000 0.479 158 Y N 4.383 124.685 120.300 0.003 0.000 2.335 158 Y HA 0.281 4.831 4.550 -0.000 0.000 0.323 158 Y C -1.443 174.478 175.900 0.035 0.000 1.224 158 Y CA -1.959 56.193 58.100 0.086 0.000 1.241 158 Y CB 0.517 39.094 38.460 0.196 0.000 1.235 158 Y HN 0.613 nan 8.280 nan 0.000 0.492 159 P HA -0.014 nan 4.420 nan 0.000 0.274 159 P C -1.103 176.337 177.300 0.233 0.000 1.231 159 P CA -0.321 63.004 63.100 0.374 0.000 0.790 159 P CB 0.687 32.575 31.700 0.313 0.000 0.951 160 Y N 1.436 121.852 120.300 0.195 0.000 2.712 160 Y HA 0.196 4.746 4.550 -0.000 0.000 0.333 160 Y C 0.223 176.168 175.900 0.075 0.000 1.225 160 Y CA 0.756 58.895 58.100 0.064 0.000 1.499 160 Y CB 0.360 38.914 38.460 0.156 0.000 1.288 160 Y HN 0.195 nan 8.280 nan 0.000 0.575 161 V N 5.925 125.825 119.914 -0.022 0.000 3.007 161 V HA 0.632 4.752 4.120 -0.000 0.000 0.311 161 V C -1.166 174.976 176.094 0.080 0.000 1.120 161 V CA -0.428 61.933 62.300 0.103 0.000 0.980 161 V CB 2.174 34.016 31.823 0.032 0.000 1.033 161 V HN 0.858 nan 8.190 nan 0.000 0.429 162 E N 1.642 121.975 120.200 0.221 0.000 2.454 162 E HA 0.774 5.124 4.350 -0.000 0.000 0.279 162 E C -0.743 176.056 176.600 0.331 0.000 1.029 162 E CA -0.143 56.383 56.400 0.211 0.000 0.831 162 E CB 2.259 32.065 29.700 0.177 0.000 1.405 162 E HN 1.124 nan 8.360 nan 0.000 0.463 163 G N 0.233 109.178 108.800 0.242 0.000 2.704 163 G HA2 0.694 4.654 3.960 -0.000 0.000 0.293 163 G HA3 0.694 4.654 3.960 -0.000 0.000 0.293 163 G C -1.531 173.473 174.900 0.172 0.000 1.421 163 G CA -0.440 44.878 45.100 0.363 0.000 0.870 163 G HN 0.230 nan 8.290 nan 0.000 0.492 164 L N -0.193 121.267 121.223 0.395 0.000 2.359 164 L HA 0.627 4.967 4.340 -0.000 0.000 0.256 164 L C 0.228 177.369 176.870 0.452 0.000 1.026 164 L CA -1.073 53.943 54.840 0.293 0.000 0.828 164 L CB 2.782 44.994 42.059 0.254 0.000 1.406 164 L HN 0.554 nan 8.230 nan 0.000 0.413 165 R N 0.073 120.793 120.500 0.367 0.000 2.531 165 R HA 0.204 4.544 4.340 -0.000 0.000 0.273 165 R C 0.851 177.196 176.300 0.076 0.000 1.070 165 R CA -0.500 55.660 56.100 0.100 0.000 1.112 165 R CB 0.901 31.275 30.300 0.124 0.000 1.049 165 R HN 0.512 nan 8.270 nan 0.000 0.508 166 L N 2.791 123.988 121.223 -0.044 0.000 1.990 166 L HA -0.246 4.093 4.340 -0.000 0.000 0.213 166 L C 1.519 178.424 176.870 0.058 0.000 1.072 166 L CA 2.443 57.294 54.840 0.018 0.000 0.755 166 L CB -0.643 41.401 42.059 -0.024 0.000 0.889 166 L HN 0.897 nan 8.230 nan 0.000 0.432 167 D N -1.479 118.938 120.400 0.029 0.000 2.190 167 D HA -0.245 4.395 4.640 -0.000 0.000 0.200 167 D C 1.720 178.097 176.300 0.127 0.000 0.992 167 D CA 1.752 55.777 54.000 0.042 0.000 0.854 167 D CB -0.522 40.269 40.800 -0.015 0.000 0.936 167 D HN 0.572 nan 8.370 nan 0.000 0.462 168 E N 0.360 120.674 120.200 0.190 0.000 2.072 168 E HA -0.007 4.343 4.350 -0.000 0.000 0.190 168 E C 2.282 179.088 176.600 0.343 0.000 0.982 168 E CA 0.952 57.566 56.400 0.357 0.000 0.803 168 E CB -0.195 29.751 29.700 0.409 0.000 0.755 168 E HN 0.408 nan 8.360 nan 0.000 0.453 169 A N 1.039 124.004 122.820 0.241 0.000 2.019 169 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 169 A C 2.046 179.755 177.584 0.208 0.000 1.164 169 A CA 1.098 53.268 52.037 0.221 0.000 0.644 169 A CB -0.164 18.965 19.000 0.216 0.000 0.805 169 A HN 0.120 nan 8.150 nan 0.000 0.449 170 M N -0.728 118.990 119.600 0.197 0.000 2.541 170 M HA 0.066 4.545 4.480 -0.000 0.000 0.252 170 M C 0.694 177.116 176.300 0.204 0.000 1.125 170 M CA 0.254 55.665 55.300 0.186 0.000 1.091 170 M CB -0.908 31.754 32.600 0.103 0.000 1.420 170 M HN 0.477 nan 8.290 nan 0.000 0.486 171 H N 3.716 122.875 119.070 0.148 0.000 3.064 171 H HA -0.001 4.555 4.556 -0.000 0.000 0.329 171 H C -1.567 173.871 175.328 0.183 0.000 1.020 171 H CA -0.386 55.725 56.048 0.105 0.000 1.402 171 H CB 1.009 30.811 29.762 0.068 0.000 1.379 171 H HN 0.009 nan 8.280 nan 0.000 0.594 172 P HA -0.160 nan 4.420 nan 0.000 0.226 172 P C 1.432 178.886 177.300 0.256 0.000 1.146 172 P CA 0.502 63.739 63.100 0.228 0.000 0.773 172 P CB 0.384 32.148 31.700 0.107 0.000 0.772 173 L N -0.043 121.456 121.223 0.459 0.000 2.249 173 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 173 L C 1.322 178.235 176.870 0.072 0.000 1.090 173 L CA 1.163 56.091 54.840 0.147 0.000 0.802 173 L CB -1.392 40.724 42.059 0.095 0.000 0.947 173 L HN -0.011 nan 8.230 nan 0.000 0.453 174 T N 0.454 115.117 114.554 0.181 0.000 2.769 174 T HA 0.358 4.708 4.350 -0.000 0.000 0.293 174 T C -0.232 174.381 174.700 -0.144 0.000 0.931 174 T CA -0.451 61.634 62.100 -0.025 0.000 1.139 174 T CB -0.349 68.529 68.868 0.016 0.000 0.881 174 T HN 0.236 nan 8.240 nan 0.000 0.532 175 L N 2.349 123.426 121.223 -0.245 0.000 2.354 175 L HA 0.718 5.058 4.340 -0.000 0.000 0.269 175 L C -0.335 176.229 176.870 -0.511 0.000 1.005 175 L CA -1.415 53.202 54.840 -0.372 0.000 0.819 175 L CB 2.016 43.855 42.059 -0.367 0.000 1.311 175 L HN 0.396 nan 8.230 nan 0.000 0.423 176 M N 2.671 121.836 119.600 -0.725 0.000 2.143 176 M HA 0.268 4.748 4.480 -0.000 0.000 0.348 176 M C -0.366 175.450 176.300 -0.806 0.000 1.375 176 M CA 0.228 55.037 55.300 -0.818 0.000 1.124 176 M CB 0.595 32.461 32.600 -1.223 0.000 1.669 176 M HN 0.706 nan 8.290 nan 0.000 0.469 177 T N 3.726 117.933 114.554 -0.579 0.000 2.767 177 T HA 0.459 4.809 4.350 -0.000 0.000 0.288 177 T C 1.227 175.733 174.700 -0.324 0.000 0.963 177 T CA -0.620 61.198 62.100 -0.470 0.000 1.019 177 T CB 1.180 69.669 68.868 -0.631 0.000 0.923 177 T HN 0.603 nan 8.240 nan 0.000 0.468 178 V N 0.201 119.992 119.914 -0.205 0.000 3.451 178 V HA 0.675 4.795 4.120 -0.000 0.000 0.288 178 V C 0.606 176.657 176.094 -0.071 0.000 1.502 178 V CA 0.260 62.488 62.300 -0.121 0.000 1.026 178 V CB 0.058 31.855 31.823 -0.042 0.000 0.840 178 V HN 0.897 nan 8.190 nan 0.000 0.437 179 G N -0.915 107.850 108.800 -0.059 0.000 2.682 179 G HA2 0.653 4.613 3.960 -0.000 0.000 0.290 179 G HA3 0.653 4.613 3.960 -0.000 0.000 0.290 179 G C -1.993 172.928 174.900 0.034 0.000 1.425 179 G CA -0.262 44.824 45.100 -0.022 0.000 0.807 179 G HN 0.788 nan 8.290 nan 0.000 0.482 180 V N -0.757 119.175 119.914 0.029 0.000 2.924 180 V HA 0.537 4.657 4.120 -0.000 0.000 0.300 180 V C -0.894 175.218 176.094 0.030 0.000 1.227 180 V CA -0.541 61.764 62.300 0.009 0.000 0.954 180 V CB 1.336 33.233 31.823 0.124 0.000 1.055 180 V HN 1.235 nan 8.190 nan 0.000 0.429 181 Y N 4.949 125.164 120.300 -0.141 0.000 3.078 181 Y HA -0.157 4.393 4.550 -0.000 0.000 0.202 181 Y C 1.508 177.384 175.900 -0.040 0.000 1.322 181 Y CA 1.908 59.953 58.100 -0.092 0.000 1.118 181 Y CB -1.022 37.396 38.460 -0.070 0.000 1.343 181 Y HN 1.787 nan 8.280 nan 0.000 0.499 182 G N -0.585 108.207 108.800 -0.012 0.000 2.196 182 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.268 182 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.268 182 G C 0.414 175.410 174.900 0.160 0.000 0.975 182 G CA 0.848 46.025 45.100 0.128 0.000 0.648 182 G HN 0.518 nan 8.290 nan 0.000 0.538 183 K N -0.221 120.228 120.400 0.081 0.000 2.400 183 K HA 0.778 5.098 4.320 -0.000 0.000 0.246 183 K C 0.331 176.961 176.600 0.049 0.000 0.995 183 K CA -0.518 55.820 56.287 0.085 0.000 0.840 183 K CB 1.810 34.361 32.500 0.086 0.000 1.293 183 K HN 0.577 nan 8.250 nan 0.000 0.445 184 A N 1.580 124.431 122.820 0.052 0.000 2.531 184 A HA 0.121 4.441 4.320 -0.000 0.000 0.236 184 A C 0.179 177.781 177.584 0.030 0.000 1.062 184 A CA -0.189 51.867 52.037 0.032 0.000 0.760 184 A CB -0.354 18.672 19.000 0.043 0.000 0.995 184 A HN 0.622 nan 8.150 nan 0.000 0.501 185 L N 3.134 124.364 121.223 0.011 0.000 2.559 185 L HA 0.094 4.434 4.340 -0.000 0.000 0.282 185 L C -1.856 175.027 176.870 0.023 0.000 1.232 185 L CA -0.951 53.904 54.840 0.025 0.000 0.885 185 L CB 0.069 42.120 42.059 -0.014 0.000 1.131 185 L HN 0.498 nan 8.230 nan 0.000 0.498 186 P HA 0.134 nan 4.420 nan 0.000 0.276 186 P C -1.908 175.404 177.300 0.020 0.000 1.244 186 P CA -1.305 61.810 63.100 0.024 0.000 0.801 186 P CB 0.348 32.066 31.700 0.030 0.000 1.006 187 P HA -0.236 nan 4.420 nan 0.000 0.216 187 P C 1.017 178.368 177.300 0.085 0.000 1.153 187 P CA 1.829 64.932 63.100 0.005 0.000 0.858 187 P CB -0.018 31.630 31.700 -0.086 0.000 0.789 188 Q N 0.296 120.115 119.800 0.033 0.000 2.197 188 Q HA -0.169 4.171 4.340 -0.000 0.000 0.207 188 Q C 1.455 177.568 176.000 0.190 0.000 0.984 188 Q CA 1.689 57.574 55.803 0.136 0.000 0.869 188 Q CB -1.295 27.484 28.738 0.068 0.000 0.906 188 Q HN 0.468 nan 8.270 nan 0.000 0.426 189 N N -0.894 117.861 118.700 0.092 0.000 2.314 189 N HA 0.249 4.989 4.740 -0.000 0.000 0.200 189 N C -0.057 175.378 175.510 -0.125 0.000 1.135 189 N CA 0.442 53.507 53.050 0.025 0.000 0.835 189 N CB 0.941 39.503 38.487 0.124 0.000 0.989 189 N HN 0.340 nan 8.380 nan 0.000 0.478 190 G N -0.229 108.501 108.800 -0.117 0.000 2.164 190 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.212 190 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.212 190 G C 0.173 175.005 174.900 -0.113 0.000 1.031 190 G CA -0.135 44.843 45.100 -0.204 0.000 0.730 190 G HN 0.507 nan 8.290 nan 0.000 0.501 191 A N 0.492 123.277 122.820 -0.058 0.000 2.466 191 A HA 0.646 4.966 4.320 -0.000 0.000 0.238 191 A C -0.070 177.289 177.584 -0.376 0.000 1.074 191 A CA -0.151 51.792 52.037 -0.158 0.000 0.774 191 A CB 0.568 19.523 19.000 -0.075 0.000 1.015 191 A HN 0.230 nan 8.150 nan 0.000 0.498 192 P HA 0.163 nan 4.420 nan 0.000 0.257 192 P C -0.429 176.668 177.300 -0.338 0.000 1.241 192 P CA 0.458 63.313 63.100 -0.409 0.000 0.816 192 P CB 0.187 31.660 31.700 -0.378 0.000 1.150 193 V N 0.769 120.465 119.914 -0.364 0.000 2.932 193 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 193 V C -0.454 175.510 176.094 -0.216 0.000 1.147 193 V CA -0.818 61.342 62.300 -0.233 0.000 0.951 193 V CB 2.491 34.239 31.823 -0.125 0.000 1.031 193 V HN 0.157 nan 8.190 nan 0.000 0.426 194 R N 2.805 123.138 120.500 -0.280 0.000 2.739 194 R HA 0.841 5.180 4.340 -0.000 0.000 0.271 194 R C -1.760 174.286 176.300 -0.423 0.000 1.010 194 R CA -0.775 55.127 56.100 -0.330 0.000 0.897 194 R CB 1.444 31.512 30.300 -0.386 0.000 1.236 194 R HN 0.577 nan 8.270 nan 0.000 0.466 195 L N 1.333 122.280 121.223 -0.459 0.000 2.357 195 L HA 0.649 4.989 4.340 -0.000 0.000 0.273 195 L C -1.034 175.486 176.870 -0.584 0.000 1.080 195 L CA -0.641 53.875 54.840 -0.540 0.000 0.803 195 L CB 1.145 42.789 42.059 -0.691 0.000 1.174 195 L HN 0.654 nan 8.230 nan 0.000 0.443 196 I N 5.579 125.805 120.570 -0.574 0.000 2.512 196 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 196 I C -1.028 174.801 176.117 -0.481 0.000 1.069 196 I CA -0.406 60.556 61.300 -0.564 0.000 1.056 196 I CB 1.976 39.557 38.000 -0.697 0.000 1.229 196 I HN 0.278 nan 8.210 nan 0.000 0.429 197 V N 8.630 128.215 119.914 -0.547 0.000 2.380 197 V HA 0.234 4.354 4.120 -0.000 0.000 0.268 197 V C -1.395 174.284 176.094 -0.692 0.000 1.008 197 V CA -0.936 60.903 62.300 -0.767 0.000 0.823 197 V CB 1.327 32.570 31.823 -0.966 0.000 1.053 197 V HN 0.547 nan 8.190 nan 0.000 0.446 198 P HA -0.160 nan 4.420 nan 0.000 0.220 198 P C 1.228 178.470 177.300 -0.096 0.000 1.144 198 P CA 1.524 64.391 63.100 -0.387 0.000 0.800 198 P CB 0.128 31.266 31.700 -0.937 0.000 0.772 199 W N 0.253 121.415 121.300 -0.230 0.000 3.256 199 W HA 0.364 5.024 4.660 -0.000 0.000 0.269 199 W C 0.246 176.690 176.519 -0.124 0.000 1.310 199 W CA -0.467 56.869 57.345 -0.016 0.000 1.673 199 W CB -0.413 29.064 29.460 0.029 0.000 1.115 199 W HN -0.238 nan 8.180 nan 0.000 0.686 200 K N 0.145 120.228 120.400 -0.529 0.000 2.238 200 K HA 0.313 4.633 4.320 -0.000 0.000 0.239 200 K C -0.838 175.410 176.600 -0.585 0.000 0.987 200 K CA -1.213 54.695 56.287 -0.631 0.000 0.857 200 K CB 1.514 33.552 32.500 -0.770 0.000 1.154 200 K HN -0.156 nan 8.250 nan 0.000 0.439 201 Y N -0.263 119.751 120.300 -0.477 0.000 2.511 201 Y HA -0.109 4.441 4.550 -0.000 0.000 0.347 201 Y C 1.889 177.427 175.900 -0.605 0.000 1.257 201 Y CA 0.300 58.103 58.100 -0.495 0.000 1.469 201 Y CB 0.456 38.611 38.460 -0.507 0.000 1.353 201 Y HN 0.906 nan 8.280 nan 0.000 0.617 202 G N 1.742 110.389 108.800 -0.255 0.000 2.442 202 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 202 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 202 G C 1.325 176.089 174.900 -0.226 0.000 1.141 202 G CA 1.052 45.997 45.100 -0.257 0.000 0.763 202 G HN 0.792 nan 8.290 nan 0.000 0.554 203 F N 0.934 120.774 119.950 -0.184 0.000 2.373 203 F HA 0.139 4.666 4.527 -0.000 0.000 0.300 203 F C 2.041 177.845 175.800 0.006 0.000 1.080 203 F CA 0.984 58.929 58.000 -0.092 0.000 1.417 203 F CB -0.220 38.624 39.000 -0.261 0.000 1.070 203 F HN -0.056 nan 8.300 nan 0.000 0.546 204 K N 1.158 121.368 120.400 -0.317 0.000 2.418 204 K HA 0.141 4.461 4.320 -0.000 0.000 0.195 204 K C 1.283 177.693 176.600 -0.317 0.000 1.035 204 K CA 0.766 56.885 56.287 -0.280 0.000 1.003 204 K CB -0.412 31.781 32.500 -0.513 0.000 0.793 204 K HN 0.392 nan 8.250 nan 0.000 0.494 205 G N 2.437 111.040 108.800 -0.330 0.000 3.343 205 G HA2 0.136 4.096 3.960 -0.000 0.000 0.264 205 G HA3 0.136 4.096 3.960 -0.000 0.000 0.264 205 G C 0.091 174.767 174.900 -0.373 0.000 0.884 205 G CA -0.459 44.399 45.100 -0.404 0.000 1.916 205 G HN 0.204 nan 8.290 nan 0.000 0.618 206 I N 0.576 120.948 120.570 -0.330 0.000 2.775 206 I HA 0.119 4.289 4.170 -0.000 0.000 0.290 206 I C 0.252 176.162 176.117 -0.344 0.000 1.203 206 I CA 0.083 61.201 61.300 -0.304 0.000 1.433 206 I CB 0.549 38.508 38.000 -0.068 0.000 1.354 206 I HN 0.213 nan 8.210 nan 0.000 0.579 207 K N 4.569 124.720 120.400 -0.415 0.000 2.132 207 K HA 0.319 4.639 4.320 -0.000 0.000 0.241 207 K C 0.293 176.854 176.600 -0.065 0.000 1.000 207 K CA -0.528 55.539 56.287 -0.366 0.000 0.911 207 K CB 1.059 33.090 32.500 -0.782 0.000 1.093 207 K HN 0.704 nan 8.250 nan 0.000 0.460 208 S N 0.613 116.319 115.700 0.010 0.000 3.280 208 S HA -0.181 4.289 4.470 -0.000 0.000 0.349 208 S C 0.077 174.958 174.600 0.470 0.000 0.936 208 S CA 0.201 58.537 58.200 0.227 0.000 1.301 208 S CB -1.713 61.773 63.200 0.477 0.000 0.907 208 S HN 0.380 nan 8.310 nan 0.000 0.516 209 I N 1.225 122.008 120.570 0.354 0.000 2.496 209 I HA 0.151 4.321 4.170 -0.000 0.000 0.285 209 I C 1.377 177.844 176.117 0.583 0.000 1.080 209 I CA -0.150 61.388 61.300 0.398 0.000 1.404 209 I CB 0.966 39.137 38.000 0.285 0.000 1.403 209 I HN 0.330 nan 8.210 nan 0.000 0.539 210 V N 1.228 121.368 119.914 0.378 0.000 3.502 210 V HA 0.320 4.439 4.120 -0.000 0.000 0.288 210 V C 0.298 176.479 176.094 0.144 0.000 1.461 210 V CA -0.033 62.390 62.300 0.205 0.000 1.029 210 V CB 0.551 32.348 31.823 -0.043 0.000 0.843 210 V HN 0.665 nan 8.190 nan 0.000 0.438 211 S N 0.137 115.941 115.700 0.173 0.000 2.603 211 S HA 0.779 5.249 4.470 -0.000 0.000 0.274 211 S C -1.294 173.350 174.600 0.072 0.000 1.168 211 S CA -0.454 57.809 58.200 0.106 0.000 0.963 211 S CB 1.592 64.835 63.200 0.072 0.000 1.078 211 S HN 0.359 nan 8.310 nan 0.000 0.477 212 I N 4.019 124.587 120.570 -0.002 0.000 2.447 212 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 212 I C -0.465 175.567 176.117 -0.142 0.000 1.023 212 I CA -0.570 60.624 61.300 -0.177 0.000 1.083 212 I CB 2.043 39.951 38.000 -0.153 0.000 1.245 212 I HN 0.482 nan 8.210 nan 0.000 0.434 213 K N 7.163 127.450 120.400 -0.188 0.000 2.507 213 K HA 0.475 4.795 4.320 -0.000 0.000 0.252 213 K C -1.362 175.187 176.600 -0.085 0.000 0.943 213 K CA -0.670 55.560 56.287 -0.095 0.000 0.808 213 K CB 1.487 33.957 32.500 -0.050 0.000 1.142 213 K HN 0.455 nan 8.250 nan 0.000 0.426 214 L N 4.191 125.388 121.223 -0.045 0.000 2.367 214 L HA 0.288 4.628 4.340 -0.000 0.000 0.275 214 L C 0.708 177.592 176.870 0.023 0.000 1.129 214 L CA 0.223 55.059 54.840 -0.007 0.000 0.839 214 L CB 0.613 42.674 42.059 0.004 0.000 1.133 214 L HN 0.925 nan 8.230 nan 0.000 0.453 215 T N 0.183 114.777 114.554 0.068 0.000 2.838 215 T HA 0.542 4.892 4.350 -0.000 0.000 0.292 215 T C 0.849 175.624 174.700 0.125 0.000 1.113 215 T CA -0.831 61.313 62.100 0.074 0.000 1.008 215 T CB 2.216 71.117 68.868 0.054 0.000 1.259 215 T HN 0.511 nan 8.240 nan 0.000 0.520 216 R N -0.243 120.313 120.500 0.094 0.000 2.105 216 R HA 0.257 4.597 4.340 -0.000 0.000 0.214 216 R C 0.285 176.677 176.300 0.154 0.000 1.091 216 R CA 0.363 56.531 56.100 0.114 0.000 1.007 216 R CB 0.171 30.506 30.300 0.057 0.000 0.912 216 R HN 0.570 nan 8.270 nan 0.000 0.450 217 E N 1.237 121.456 120.200 0.031 0.000 2.222 217 E HA 0.159 4.509 4.350 -0.000 0.000 0.272 217 E C -0.755 175.574 176.600 -0.453 0.000 0.982 217 E CA -0.862 55.456 56.400 -0.136 0.000 0.842 217 E CB 1.383 31.008 29.700 -0.126 0.000 1.144 217 E HN -0.021 nan 8.360 nan 0.000 0.397 218 R N 3.027 122.941 120.500 -0.977 0.000 2.480 218 R HA 0.049 4.389 4.340 -0.000 0.000 0.303 218 R C -1.884 174.077 176.300 -0.566 0.000 0.985 218 R CA -0.595 54.673 56.100 -1.387 0.000 1.051 218 R CB 0.088 29.589 30.300 -1.333 0.000 0.935 218 R HN 0.248 nan 8.270 nan 0.000 0.410 219 P HA 0.221 nan 4.420 nan 0.000 0.276 219 P C -2.670 174.636 177.300 0.009 0.000 1.252 219 P CA -1.412 61.648 63.100 -0.067 0.000 0.802 219 P CB 0.635 32.366 31.700 0.051 0.000 1.035 220 P HA 0.184 nan 4.420 nan 0.000 0.278 220 P C -0.648 176.688 177.300 0.060 0.000 1.238 220 P CA 0.041 63.154 63.100 0.022 0.000 0.794 220 P CB 0.580 32.263 31.700 -0.028 0.000 0.955 221 T N 1.717 116.305 114.554 0.058 0.000 2.792 221 T HA 0.186 4.536 4.350 -0.000 0.000 0.280 221 T C 1.481 176.104 174.700 -0.129 0.000 0.990 221 T CA -0.066 62.048 62.100 0.022 0.000 0.960 221 T CB 0.774 69.717 68.868 0.124 0.000 0.939 221 T HN 0.310 nan 8.240 nan 0.000 0.439 222 T N 2.376 116.730 114.554 -0.333 0.000 2.649 222 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 222 T C 1.411 175.759 174.700 -0.586 0.000 1.036 222 T CA 1.841 63.580 62.100 -0.602 0.000 1.157 222 T CB -0.201 67.956 68.868 -1.185 0.000 0.861 222 T HN 0.702 nan 8.240 nan 0.000 0.445 223 W N 1.581 122.632 121.300 -0.416 0.000 2.476 223 W HA 0.129 4.789 4.660 0.000 0.000 0.281 223 W C 2.540 178.964 176.519 -0.158 0.000 1.230 223 W CA 0.111 57.213 57.345 -0.405 0.000 1.287 223 W CB -0.231 28.667 29.460 -0.936 0.000 1.108 223 W HN 0.257 nan 8.180 nan 0.000 0.567 224 N N 0.669 119.420 118.700 0.085 0.000 2.396 224 N HA -0.129 4.611 4.740 -0.000 0.000 0.180 224 N C 1.413 176.951 175.510 0.047 0.000 1.028 224 N CA 1.004 54.129 53.050 0.124 0.000 0.893 224 N CB -0.030 38.550 38.487 0.155 0.000 0.967 224 N HN 0.130 nan 8.380 nan 0.000 0.440 225 L N 1.171 122.374 121.223 -0.033 0.000 2.131 225 L HA 0.115 4.455 4.340 -0.000 0.000 0.206 225 L C 2.548 179.373 176.870 -0.074 0.000 1.087 225 L CA 1.220 56.018 54.840 -0.070 0.000 0.767 225 L CB -0.904 41.078 42.059 -0.128 0.000 0.917 225 L HN 0.130 nan 8.230 nan 0.000 0.441 226 A N -0.961 121.794 122.820 -0.109 0.000 1.968 226 A HA 0.340 4.660 4.320 -0.000 0.000 0.217 226 A C 1.375 178.990 177.584 0.051 0.000 1.169 226 A CA 1.189 53.176 52.037 -0.082 0.000 0.638 226 A CB -0.389 18.468 19.000 -0.239 0.000 0.812 226 A HN 0.303 nan 8.150 nan 0.000 0.446 227 A N -1.245 121.650 122.820 0.125 0.000 3.422 227 A HA 0.589 4.909 4.320 -0.000 0.000 0.271 227 A C -1.852 175.723 177.584 -0.015 0.000 1.104 227 A CA -0.647 51.428 52.037 0.063 0.000 0.899 227 A CB 0.192 19.246 19.000 0.091 0.000 1.309 227 A HN 0.062 nan 8.150 nan 0.000 0.580 228 P HA -0.225 nan 4.420 nan 0.000 0.220 228 P C 0.816 178.085 177.300 -0.052 0.000 1.142 228 P CA 1.959 65.054 63.100 -0.009 0.000 0.801 228 P CB 0.200 31.894 31.700 -0.010 0.000 0.764 229 D N -1.939 118.389 120.400 -0.120 0.000 2.379 229 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 229 D C 1.209 177.323 176.300 -0.310 0.000 1.065 229 D CA 0.482 54.382 54.000 -0.167 0.000 0.848 229 D CB -0.108 40.602 40.800 -0.150 0.000 0.949 229 D HN 0.244 nan 8.370 nan 0.000 0.509 230 E N -0.840 119.070 120.200 -0.483 0.000 2.364 230 E HA 0.076 4.426 4.350 -0.000 0.000 0.203 230 E C -0.436 175.669 176.600 -0.825 0.000 0.888 230 E CA 0.077 55.941 56.400 -0.894 0.000 0.989 230 E CB 0.554 29.451 29.700 -1.339 0.000 0.985 230 E HN 0.157 nan 8.360 nan 0.000 0.499 231 Y N 0.732 120.965 120.300 -0.112 0.000 2.328 231 Y HA 0.545 5.095 4.550 -0.000 0.000 0.333 231 Y C 0.637 176.591 175.900 0.090 0.000 0.958 231 Y CA -1.156 56.909 58.100 -0.059 0.000 1.167 231 Y CB 1.558 39.807 38.460 -0.353 0.000 1.151 231 Y HN -0.124 nan 8.280 nan 0.000 0.470 232 G N 1.291 110.316 108.800 0.376 0.000 2.522 232 G HA2 0.216 4.176 3.960 -0.000 0.000 0.304 232 G HA3 0.216 4.176 3.960 -0.000 0.000 0.304 232 G C 0.196 175.320 174.900 0.373 0.000 1.210 232 G CA -0.474 44.827 45.100 0.334 0.000 0.960 232 G HN 0.689 nan 8.290 nan 0.000 0.497 233 F N -0.481 119.575 119.950 0.175 0.000 2.163 233 F HA 0.022 4.549 4.527 -0.000 0.000 0.297 233 F C 2.206 178.005 175.800 -0.002 0.000 1.094 233 F CA 1.352 59.383 58.000 0.050 0.000 1.290 233 F CB -0.012 38.922 39.000 -0.109 0.000 1.017 233 F HN 0.425 nan 8.300 nan 0.000 0.483 234 Y N 0.831 121.269 120.300 0.229 0.000 2.184 234 Y HA 0.167 4.717 4.550 -0.000 0.000 0.290 234 Y C 2.025 177.899 175.900 -0.043 0.000 1.129 234 Y CA 1.013 59.178 58.100 0.108 0.000 1.144 234 Y CB -1.119 37.472 38.460 0.219 0.000 0.995 234 Y HN 0.125 nan 8.280 nan 0.000 0.513 235 A N 0.783 123.721 122.820 0.196 0.000 2.783 235 A HA -0.247 4.073 4.320 -0.000 0.000 0.292 235 A C -0.147 177.341 177.584 -0.160 0.000 1.495 235 A CA 0.491 52.592 52.037 0.107 0.000 0.787 235 A CB -2.452 16.494 19.000 -0.089 0.000 1.017 235 A HN 0.469 nan 8.150 nan 0.000 0.516 236 N N -0.368 118.264 118.700 -0.114 0.000 2.492 236 N HA 0.314 5.054 4.740 -0.000 0.000 0.260 236 N C 0.299 175.511 175.510 -0.498 0.000 1.215 236 N CA 0.102 53.028 53.050 -0.206 0.000 0.923 236 N CB 0.862 39.289 38.487 -0.100 0.000 1.092 236 N HN 0.272 nan 8.380 nan 0.000 0.448 237 V N 3.002 122.537 119.914 -0.633 0.000 2.450 237 V HA 0.018 4.138 4.120 -0.000 0.000 0.281 237 V C 0.671 176.506 176.094 -0.433 0.000 1.019 237 V CA 0.166 61.987 62.300 -0.798 0.000 1.062 237 V CB -0.450 31.085 31.823 -0.479 0.000 0.979 237 V HN 0.609 nan 8.190 nan 0.000 0.477 238 N N 7.359 125.922 118.700 -0.228 0.000 2.500 238 N HA 0.305 5.045 4.740 -0.000 0.000 0.291 238 N C -1.919 173.496 175.510 -0.159 0.000 1.092 238 N CA -1.393 51.522 53.050 -0.224 0.000 0.890 238 N CB 3.168 41.537 38.487 -0.196 0.000 1.466 238 N HN 0.233 nan 8.380 nan 0.000 0.507 239 P HA -0.085 nan 4.420 nan 0.000 0.222 239 P C 0.401 177.462 177.300 -0.399 0.000 1.147 239 P CA 1.108 63.973 63.100 -0.391 0.000 0.790 239 P CB 0.098 31.466 31.700 -0.554 0.000 0.780 240 Y N -0.721 119.573 120.300 -0.011 0.000 2.490 240 Y HA 0.237 4.786 4.550 -0.000 0.000 0.281 240 Y C 1.313 177.210 175.900 -0.006 0.000 1.174 240 Y CA -0.320 57.773 58.100 -0.010 0.000 1.295 240 Y CB -0.205 38.239 38.460 -0.028 0.000 1.062 240 Y HN -0.217 nan 8.280 nan 0.000 0.522 241 V N 1.495 121.456 119.914 0.079 0.000 2.325 241 V HA 0.373 4.493 4.120 -0.000 0.000 0.280 241 V C -0.877 175.238 176.094 0.034 0.000 1.016 241 V CA -0.825 61.510 62.300 0.059 0.000 0.818 241 V CB 0.328 32.185 31.823 0.057 0.000 1.019 241 V HN -0.016 nan 8.190 nan 0.000 0.434 242 D N 3.859 124.264 120.400 0.008 0.000 2.357 242 D HA 0.224 4.864 4.640 -0.000 0.000 0.242 242 D C -0.043 176.192 176.300 -0.109 0.000 1.153 242 D CA 0.220 54.205 54.000 -0.025 0.000 0.918 242 D CB 0.508 41.300 40.800 -0.014 0.000 1.181 242 D HN 0.705 nan 8.370 nan 0.000 0.435 243 H N 1.146 120.004 119.070 -0.353 0.000 2.502 243 H HA 0.168 4.724 4.556 -0.000 0.000 0.327 243 H C -1.850 173.163 175.328 -0.526 0.000 1.099 243 H CA -1.873 53.822 56.048 -0.588 0.000 1.323 243 H CB 1.539 30.613 29.762 -1.146 0.000 1.450 243 H HN 0.012 nan 8.280 nan 0.000 0.502 244 P HA -0.224 nan 4.420 nan 0.000 0.222 244 P C 0.819 178.027 177.300 -0.153 0.000 1.159 244 P CA 2.140 64.991 63.100 -0.416 0.000 0.920 244 P CB 0.183 31.555 31.700 -0.547 0.000 0.793 245 R N -2.833 117.678 120.500 0.018 0.000 2.317 245 R HA 0.140 4.480 4.340 -0.000 0.000 0.208 245 R C -0.290 176.189 176.300 0.299 0.000 0.914 245 R CA 0.065 56.263 56.100 0.163 0.000 1.060 245 R CB -0.083 30.392 30.300 0.291 0.000 1.015 245 R HN 0.413 nan 8.270 nan 0.000 0.498 246 W N -3.011 118.384 121.300 0.157 0.000 3.338 246 W HA 0.252 4.912 4.660 -0.000 0.000 0.299 246 W C -1.274 175.270 176.519 0.043 0.000 1.226 246 W CA -1.195 56.176 57.345 0.042 0.000 1.183 246 W CB 0.021 29.458 29.460 -0.040 0.000 1.360 246 W HN -0.281 nan 8.180 nan 0.000 0.569 247 S N 1.200 117.078 115.700 0.297 0.000 2.564 247 S HA 0.188 4.658 4.470 -0.000 0.000 0.278 247 S C 0.414 175.165 174.600 0.251 0.000 1.333 247 S CA 0.071 58.385 58.200 0.190 0.000 1.048 247 S CB 1.005 64.288 63.200 0.137 0.000 0.900 247 S HN 0.557 nan 8.310 nan 0.000 0.505 248 Q N 2.762 122.650 119.800 0.146 0.000 2.219 248 Q HA 0.261 4.601 4.340 -0.000 0.000 0.209 248 Q C 1.762 177.804 176.000 0.071 0.000 0.854 248 Q CA 0.411 56.300 55.803 0.143 0.000 0.960 248 Q CB 0.296 29.108 28.738 0.124 0.000 1.116 248 Q HN 0.834 nan 8.270 nan 0.000 0.500 249 A N 0.451 123.299 122.820 0.046 0.000 1.972 249 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 249 A C 1.376 178.962 177.584 0.004 0.000 1.169 249 A CA 1.481 53.513 52.037 -0.009 0.000 0.635 249 A CB 0.130 19.137 19.000 0.013 0.000 0.810 249 A HN 0.229 nan 8.150 nan 0.000 0.446 250 T N -1.081 113.500 114.554 0.045 0.000 2.887 250 T HA 0.545 4.895 4.350 -0.000 0.000 0.292 250 T C -1.595 173.146 174.700 0.069 0.000 1.087 250 T CA -0.305 61.823 62.100 0.046 0.000 1.009 250 T CB 1.348 70.244 68.868 0.046 0.000 1.203 250 T HN 0.523 nan 8.240 nan 0.000 0.518 251 E N 1.201 121.446 120.200 0.076 0.000 2.372 251 E HA 0.442 4.792 4.350 -0.000 0.000 0.279 251 E C -1.207 175.472 176.600 0.131 0.000 0.946 251 E CA -1.105 55.357 56.400 0.103 0.000 0.769 251 E CB 1.672 31.443 29.700 0.119 0.000 1.230 251 E HN 0.483 nan 8.360 nan 0.000 0.442 252 R N 2.275 122.865 120.500 0.150 0.000 2.234 252 R HA 0.268 4.608 4.340 -0.000 0.000 0.324 252 R C -1.196 175.232 176.300 0.214 0.000 1.054 252 R CA -0.448 55.742 56.100 0.149 0.000 0.912 252 R CB 0.433 30.799 30.300 0.110 0.000 1.030 252 R HN 0.515 nan 8.270 nan 0.000 0.455 253 F N 6.691 126.677 119.950 0.060 0.000 2.411 253 F HA 0.334 4.861 4.527 -0.000 0.000 0.350 253 F C -0.326 175.479 175.800 0.009 0.000 1.114 253 F CA -1.052 56.986 58.000 0.062 0.000 1.135 253 F CB 0.685 39.707 39.000 0.037 0.000 1.120 253 F HN 0.350 nan 8.300 nan 0.000 0.495 254 I N 7.123 127.192 120.570 -0.835 0.000 2.294 254 I HA 0.232 4.402 4.170 -0.000 0.000 0.295 254 I C 0.775 176.316 176.117 -0.961 0.000 1.098 254 I CA 0.150 61.004 61.300 -0.744 0.000 1.277 254 I CB -0.364 37.264 38.000 -0.620 0.000 1.434 254 I HN 0.768 nan 8.210 nan 0.000 0.498 255 G N 5.108 113.593 108.800 -0.524 0.000 3.099 255 G HA2 0.493 4.453 3.960 -0.000 0.000 0.151 255 G HA3 0.493 4.453 3.960 -0.000 0.000 0.151 255 G C -0.600 174.220 174.900 -0.134 0.000 1.265 255 G CA -0.259 44.713 45.100 -0.213 0.000 0.981 255 G HN 0.533 nan 8.290 nan 0.000 0.601 256 S N -0.885 114.791 115.700 -0.039 0.000 2.429 256 S HA 0.788 5.258 4.470 -0.000 0.000 0.302 256 S C -0.003 174.566 174.600 -0.051 0.000 1.115 256 S CA 0.072 58.240 58.200 -0.053 0.000 1.095 256 S CB 1.171 64.358 63.200 -0.022 0.000 0.987 256 S HN 1.897 nan 8.310 nan 0.000 0.474 264 R N 0.221 120.753 120.500 0.053 0.000 2.602 264 R HA 0.729 5.069 4.340 -0.000 0.000 0.237 264 R C -0.765 175.570 176.300 0.059 0.000 1.219 264 R CA -0.688 55.451 56.100 0.065 0.000 1.121 264 R CB 1.117 31.448 30.300 0.051 0.000 1.408 264 R HN 0.736 nan 8.270 nan 0.000 0.559 265 Q N -0.472 119.362 119.800 0.057 0.000 2.527 265 Q HA 0.429 4.769 4.340 -0.000 0.000 0.280 265 Q C -2.981 173.034 176.000 0.025 0.000 0.977 265 Q CA -2.123 53.698 55.803 0.029 0.000 0.837 265 Q CB 2.491 31.236 28.738 0.013 0.000 1.454 265 Q HN 0.253 nan 8.270 nan 0.000 0.387 266 P HA 0.057 nan 4.420 nan 0.000 0.275 266 P C -0.594 176.698 177.300 -0.014 0.000 1.228 266 P CA 0.061 63.158 63.100 -0.005 0.000 0.786 266 P CB 0.928 32.620 31.700 -0.013 0.000 0.927 267 T N 3.340 117.879 114.554 -0.026 0.000 2.869 267 T HA 0.322 4.672 4.350 -0.000 0.000 0.295 267 T C 0.528 175.177 174.700 -0.085 0.000 0.987 267 T CA -0.224 61.855 62.100 -0.034 0.000 1.109 267 T CB 0.043 68.896 68.868 -0.025 0.000 0.932 267 T HN 0.190 nan 8.240 nan 0.000 0.518 268 L N 2.783 123.962 121.223 -0.074 0.000 2.379 268 L HA 0.480 4.820 4.340 -0.000 0.000 0.269 268 L C 0.180 176.984 176.870 -0.110 0.000 1.084 268 L CA -1.237 53.551 54.840 -0.086 0.000 0.802 268 L CB 0.562 42.575 42.059 -0.077 0.000 1.175 268 L HN 0.405 nan 8.230 nan 0.000 0.448 269 L N 2.780 123.946 121.223 -0.096 0.000 2.410 269 L HA 0.180 4.520 4.340 -0.000 0.000 0.273 269 L C -0.289 176.576 176.870 -0.008 0.000 1.144 269 L CA 0.435 55.189 54.840 -0.142 0.000 0.863 269 L CB -0.561 41.472 42.059 -0.042 0.000 1.140 269 L HN 0.445 nan 8.230 nan 0.000 0.463 270 F N 4.054 123.983 119.950 -0.034 0.000 3.091 270 F HA -0.265 4.262 4.527 -0.000 0.000 0.288 270 F C 1.336 177.175 175.800 0.065 0.000 0.907 270 F CA 0.901 58.921 58.000 0.034 0.000 1.028 270 F CB -2.358 36.669 39.000 0.045 0.000 1.022 270 F HN 0.875 nan 8.300 nan 0.000 0.665 271 N N -0.005 118.746 118.700 0.084 0.000 2.661 271 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 271 N C 1.178 176.590 175.510 -0.162 0.000 1.142 271 N CA 2.331 55.395 53.050 0.024 0.000 0.727 271 N CB -1.026 37.543 38.487 0.136 0.000 1.099 271 N HN 1.555 nan 8.380 nan 0.000 0.558 272 G N -2.711 105.998 108.800 -0.152 0.000 2.159 272 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.227 272 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.227 272 G C 0.197 174.826 174.900 -0.451 0.000 0.986 272 G CA 0.282 45.187 45.100 -0.325 0.000 0.651 272 G HN 0.491 nan 8.290 nan 0.000 0.523 273 Y N 0.175 120.536 120.300 0.102 0.000 2.720 273 Y HA 0.572 5.122 4.550 -0.000 0.000 0.277 273 Y C 2.255 178.121 175.900 -0.057 0.000 1.144 273 Y CA 0.384 58.501 58.100 0.028 0.000 1.221 273 Y CB 0.162 38.620 38.460 -0.004 0.000 1.163 273 Y HN 0.311 nan 8.280 nan 0.000 0.537 274 A N 0.297 123.194 122.820 0.128 0.000 1.892 274 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 274 A C 1.925 179.477 177.584 -0.053 0.000 1.188 274 A CA 2.406 54.508 52.037 0.108 0.000 0.631 274 A CB -0.367 18.798 19.000 0.275 0.000 0.822 274 A HN 0.388 nan 8.150 nan 0.000 0.447 275 D N -0.824 119.576 120.400 0.001 0.000 2.178 275 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 275 D C 2.090 178.368 176.300 -0.037 0.000 0.974 275 D CA 1.370 55.362 54.000 -0.013 0.000 0.841 275 D CB -0.290 40.518 40.800 0.014 0.000 0.953 275 D HN 0.661 nan 8.370 nan 0.000 0.478 276 Q N -0.224 119.563 119.800 -0.020 0.000 2.269 276 Q HA 0.002 4.342 4.340 -0.000 0.000 0.201 276 Q C 1.868 177.810 176.000 -0.097 0.000 0.946 276 Q CA 0.541 56.354 55.803 0.015 0.000 0.877 276 Q CB 0.706 29.527 28.738 0.138 0.000 0.963 276 Q HN 0.120 nan 8.270 nan 0.000 0.472 277 V N -0.784 118.889 119.914 -0.400 0.000 3.635 277 V HA 0.150 4.270 4.120 -0.000 0.000 0.266 277 V C 1.818 177.516 176.094 -0.661 0.000 1.316 277 V CA 0.759 62.608 62.300 -0.753 0.000 1.060 277 V CB 0.230 31.189 31.823 -1.440 0.000 0.820 277 V HN 0.230 nan 8.190 nan 0.000 0.447 278 A N 0.864 123.354 122.820 -0.550 0.000 1.940 278 A HA -0.332 3.988 4.320 -0.000 0.000 0.221 278 A C 2.511 179.988 177.584 -0.178 0.000 1.190 278 A CA 2.584 54.416 52.037 -0.341 0.000 0.647 278 A CB -0.941 17.994 19.000 -0.108 0.000 0.821 278 A HN 0.565 nan 8.150 nan 0.000 0.457 279 S N -0.338 115.256 115.700 -0.177 0.000 2.400 279 S HA -0.195 4.275 4.470 -0.000 0.000 0.234 279 S C 1.807 176.290 174.600 -0.195 0.000 1.049 279 S CA 1.797 59.912 58.200 -0.141 0.000 1.039 279 S CB -0.620 62.506 63.200 -0.123 0.000 0.856 279 S HN 0.519 nan 8.310 nan 0.000 0.465 280 L N -1.111 119.899 121.223 -0.354 0.000 2.291 280 L HA 0.022 4.362 4.340 -0.000 0.000 0.214 280 L C 1.534 178.013 176.870 -0.652 0.000 1.120 280 L CA 0.982 55.483 54.840 -0.564 0.000 0.799 280 L CB -0.376 41.153 42.059 -0.884 0.000 0.925 280 L HN 0.424 nan 8.230 nan 0.000 0.446 281 Y N -1.736 118.522 120.300 -0.069 0.000 2.426 281 Y HA 0.229 4.779 4.550 -0.000 0.000 0.249 281 Y C 1.173 177.073 175.900 -0.000 0.000 1.103 281 Y CA -0.915 57.175 58.100 -0.017 0.000 1.256 281 Y CB 0.134 38.629 38.460 0.059 0.000 1.208 281 Y HN -0.069 nan 8.280 nan 0.000 0.519 282 R N 1.242 121.800 120.500 0.097 0.000 2.480 282 R HA 0.224 4.564 4.340 -0.000 0.000 0.303 282 R C 1.156 177.481 176.300 0.042 0.000 0.985 282 R CA 1.406 57.547 56.100 0.069 0.000 1.051 282 R CB -0.348 29.968 30.300 0.028 0.000 0.935 282 R HN 0.603 nan 8.270 nan 0.000 0.410 283 G N 3.499 112.327 108.800 0.048 0.000 2.159 283 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.256 283 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.256 283 G C -0.151 174.768 174.900 0.033 0.000 0.977 283 G CA 0.194 45.313 45.100 0.032 0.000 0.652 283 G HN 0.489 nan 8.290 nan 0.000 0.531 284 L N -0.091 121.160 121.223 0.046 0.000 2.342 284 L HA 0.675 5.015 4.340 -0.000 0.000 0.271 284 L C 0.163 177.054 176.870 0.035 0.000 1.008 284 L CA -1.157 53.708 54.840 0.041 0.000 0.818 284 L CB 1.631 43.716 42.059 0.042 0.000 1.296 284 L HN 0.058 nan 8.230 nan 0.000 0.427 285 D N 0.000 120.418 120.400 0.030 0.000 6.856 285 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 285 D CA 0.000 54.015 54.000 0.025 0.000 0.868 285 D CB 0.000 40.823 40.800 0.038 0.000 0.688 285 D HN 0.000 nan 8.370 nan 0.000 0.683