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 1xdq_1_E 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 0.000 177.665 177.584 0.134 0.000 1.274 19 A CA 0.000 52.109 52.037 0.120 0.000 0.836 19 A CB 0.000 19.058 19.000 0.097 0.000 0.831 20 L N -0.988 120.354 121.223 0.199 0.000 2.415 20 L HA 0.894 5.234 4.340 -0.000 0.000 0.256 20 L C -0.325 176.722 176.870 0.295 0.000 1.010 20 L CA -0.863 54.102 54.840 0.210 0.000 0.826 20 L CB 1.047 43.223 42.059 0.194 0.000 1.405 20 L HN 0.637 nan 8.230 nan 0.000 0.410 21 E N 0.980 121.292 120.200 0.187 0.000 2.349 21 E HA 0.745 5.095 4.350 -0.000 0.000 0.265 21 E C -1.272 175.479 176.600 0.252 0.000 1.064 21 E CA -0.191 56.249 56.400 0.067 0.000 0.886 21 E CB 1.111 30.822 29.700 0.018 0.000 1.036 21 E HN 0.550 nan 8.360 nan 0.000 0.413 22 F N -2.076 117.907 119.950 0.054 0.000 2.829 22 F HA 0.364 4.891 4.527 -0.000 0.000 0.319 22 F C -0.721 175.116 175.800 0.061 0.000 1.153 22 F CA -1.232 56.806 58.000 0.064 0.000 0.912 22 F CB 0.304 39.344 39.000 0.066 0.000 1.292 22 F HN 0.403 nan 8.300 nan 0.000 0.447 23 S N 0.214 116.083 115.700 0.283 0.000 2.690 23 S HA 0.725 5.195 4.470 -0.000 0.000 0.285 23 S C -0.843 173.935 174.600 0.297 0.000 1.135 23 S CA -0.944 57.365 58.200 0.181 0.000 1.020 23 S CB 1.557 64.847 63.200 0.150 0.000 1.159 23 S HN 0.715 nan 8.310 nan 0.000 0.534 24 K N 1.134 121.654 120.400 0.199 0.000 2.992 24 K HA 0.323 4.643 4.320 -0.000 0.000 0.178 24 K C -2.991 173.697 176.600 0.147 0.000 1.122 24 K CA -1.285 55.127 56.287 0.209 0.000 0.926 24 K CB 1.016 33.619 32.500 0.172 0.000 1.121 24 K HN 0.406 nan 8.250 nan 0.000 0.610 25 P HA -0.128 nan 4.420 nan 0.000 0.263 25 P C 0.765 178.039 177.300 -0.042 0.000 1.175 25 P CA 0.262 63.399 63.100 0.062 0.000 0.761 25 P CB 0.838 32.608 31.700 0.117 0.000 0.794 26 A N 4.235 127.000 122.820 -0.091 0.000 1.884 26 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 26 A C 2.167 179.640 177.584 -0.185 0.000 1.197 26 A CA 2.415 54.390 52.037 -0.104 0.000 0.637 26 A CB -1.648 17.294 19.000 -0.096 0.000 0.827 26 A HN 0.584 nan 8.150 nan 0.000 0.450 27 A N -1.642 120.930 122.820 -0.412 0.000 1.972 27 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 27 A C 1.802 179.116 177.584 -0.451 0.000 1.169 27 A CA 1.189 52.864 52.037 -0.604 0.000 0.635 27 A CB -0.874 17.484 19.000 -1.069 0.000 0.810 27 A HN 0.810 nan 8.150 nan 0.000 0.446 28 W N -1.060 120.289 121.300 0.081 0.000 3.388 28 W HA 0.406 5.066 4.660 -0.000 0.000 0.324 28 W C 0.702 177.245 176.519 0.040 0.000 1.250 28 W CA -0.627 56.756 57.345 0.063 0.000 1.809 28 W CB 0.274 29.729 29.460 -0.009 0.000 1.083 28 W HN 0.191 nan 8.180 nan 0.000 0.685 29 Q N 1.993 121.891 119.800 0.163 0.000 2.312 29 Q HA 0.312 4.652 4.340 -0.000 0.000 0.263 29 Q C -0.321 175.735 176.000 0.093 0.000 0.995 29 Q CA -0.313 55.559 55.803 0.116 0.000 0.853 29 Q CB 1.210 29.995 28.738 0.077 0.000 1.300 29 Q HN 0.213 nan 8.270 nan 0.000 0.448 30 N N 0.099 118.851 118.700 0.087 0.000 3.364 30 N HA 0.383 5.123 4.740 -0.000 0.000 0.294 30 N C -1.201 174.340 175.510 0.051 0.000 1.562 30 N CA -0.788 52.303 53.050 0.068 0.000 0.862 30 N CB 0.564 39.106 38.487 0.090 0.000 1.691 30 N HN 0.302 nan 8.380 nan 0.000 0.572 31 N N -0.429 118.292 118.700 0.036 0.000 2.538 31 N HA 0.286 5.026 4.740 -0.000 0.000 0.291 31 N C -1.007 174.512 175.510 0.016 0.000 1.323 31 N CA -0.092 52.974 53.050 0.026 0.000 0.934 31 N CB 0.179 38.675 38.487 0.016 0.000 1.255 31 N HN 0.431 nan 8.380 nan 0.000 0.509 32 L N 2.193 123.429 121.223 0.023 0.000 2.276 32 L HA 0.346 4.686 4.340 -0.000 0.000 0.286 32 L C -1.732 175.148 176.870 0.018 0.000 1.061 32 L CA -1.658 53.181 54.840 -0.001 0.000 0.807 32 L CB 0.958 43.021 42.059 0.006 0.000 1.177 32 L HN -0.106 nan 8.230 nan 0.000 0.429 33 P HA -0.024 nan 4.420 nan 0.000 0.258 33 P C -0.356 177.060 177.300 0.192 0.000 1.187 33 P CA 0.248 63.392 63.100 0.073 0.000 0.767 33 P CB 0.225 31.950 31.700 0.040 0.000 0.770 34 L N 3.097 124.426 121.223 0.177 0.000 2.472 34 L HA 0.163 4.503 4.340 -0.000 0.000 0.260 34 L C 1.123 178.130 176.870 0.229 0.000 1.209 34 L CA 0.351 55.306 54.840 0.192 0.000 0.817 34 L CB 0.013 42.169 42.059 0.163 0.000 1.106 34 L HN 0.300 nan 8.230 nan 0.000 0.479 35 T N 2.846 117.500 114.554 0.166 0.000 2.733 35 T HA 0.263 4.613 4.350 -0.000 0.000 0.294 35 T C -2.287 172.473 174.700 0.099 0.000 0.956 35 T CA -1.092 61.034 62.100 0.042 0.000 0.987 35 T CB 1.103 69.955 68.868 -0.026 0.000 0.920 35 T HN 0.378 nan 8.240 nan 0.000 0.470 36 P HA 0.007 nan 4.420 nan 0.000 0.260 36 P C 0.774 178.036 177.300 -0.063 0.000 1.172 36 P CA 0.040 63.112 63.100 -0.046 0.000 0.760 36 P CB 0.497 32.142 31.700 -0.092 0.000 0.773 37 A N 4.335 126.990 122.820 -0.275 0.000 1.971 37 A HA -0.283 4.037 4.320 -0.000 0.000 0.222 37 A C 1.911 179.425 177.584 -0.117 0.000 1.182 37 A CA 2.195 54.064 52.037 -0.280 0.000 0.649 37 A CB -1.114 17.422 19.000 -0.774 0.000 0.818 37 A HN 0.446 nan 8.150 nan 0.000 0.458 38 D N -0.529 119.787 120.400 -0.140 0.000 2.133 38 D HA -0.164 4.476 4.640 -0.000 0.000 0.192 38 D C 2.025 178.288 176.300 -0.062 0.000 1.001 38 D CA 1.795 55.739 54.000 -0.094 0.000 0.844 38 D CB -0.170 40.570 40.800 -0.099 0.000 0.944 38 D HN 0.606 nan 8.370 nan 0.000 0.447 39 K N -0.127 120.230 120.400 -0.072 0.000 2.067 39 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 39 K C 2.200 178.795 176.600 -0.008 0.000 1.048 39 K CA 0.228 56.472 56.287 -0.071 0.000 0.954 39 K CB -0.079 32.322 32.500 -0.165 0.000 0.737 39 K HN -0.062 nan 8.250 nan 0.000 0.444 40 V N 1.387 121.306 119.914 0.008 0.000 2.439 40 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 40 V C 1.385 177.517 176.094 0.063 0.000 1.074 40 V CA 1.839 64.162 62.300 0.038 0.000 1.076 40 V CB -0.242 31.599 31.823 0.030 0.000 0.664 40 V HN 0.225 nan 8.190 nan 0.000 0.461 41 S N -1.110 114.618 115.700 0.047 0.000 2.663 41 S HA 0.383 4.853 4.470 -0.000 0.000 0.243 41 S C 1.293 175.914 174.600 0.035 0.000 1.009 41 S CA 0.445 58.675 58.200 0.051 0.000 0.988 41 S CB 1.078 64.301 63.200 0.038 0.000 0.896 41 S HN 0.641 nan 8.310 nan 0.000 0.502 42 G N -0.225 108.598 108.800 0.038 0.000 2.695 42 G HA2 0.173 4.133 3.960 -0.000 0.000 0.205 42 G HA3 0.173 4.133 3.960 -0.000 0.000 0.205 42 G C -0.202 174.739 174.900 0.069 0.000 1.068 42 G CA -0.097 45.021 45.100 0.030 0.000 0.842 42 G HN 0.468 nan 8.290 nan 0.000 0.628 43 Y N 2.405 122.642 120.300 -0.105 0.000 2.721 43 Y HA 0.561 5.111 4.550 -0.000 0.000 0.328 43 Y C -0.800 175.025 175.900 -0.125 0.000 1.003 43 Y CA -1.069 56.919 58.100 -0.187 0.000 1.275 43 Y CB 0.285 38.544 38.460 -0.334 0.000 1.097 43 Y HN 0.107 nan 8.280 nan 0.000 0.514 44 N N 2.771 121.401 118.700 -0.116 0.000 2.321 44 N HA 0.389 5.128 4.740 -0.000 0.000 0.290 44 N C -1.821 173.741 175.510 0.087 0.000 1.212 44 N CA -1.123 51.950 53.050 0.039 0.000 0.767 44 N CB 1.019 39.594 38.487 0.146 0.000 1.494 44 N HN 0.336 nan 8.380 nan 0.000 0.479 45 N N 1.084 119.921 118.700 0.228 0.000 2.511 45 N HA 0.362 5.102 4.740 -0.000 0.000 0.249 45 N C -1.635 174.112 175.510 0.395 0.000 0.971 45 N CA -0.129 53.121 53.050 0.333 0.000 0.938 45 N CB 0.554 39.215 38.487 0.289 0.000 1.131 45 N HN 0.569 nan 8.380 nan 0.000 0.505 46 F N 3.099 123.268 119.950 0.364 0.000 3.065 46 F HA 0.112 4.639 4.527 -0.000 0.000 0.383 46 F C -0.006 176.058 175.800 0.440 0.000 1.259 46 F CA -0.663 57.547 58.000 0.351 0.000 1.217 46 F CB 0.412 39.616 39.000 0.340 0.000 2.042 46 F HN 0.339 nan 8.300 nan 0.000 0.641 47 Y N 1.060 121.648 120.300 0.481 0.000 2.283 47 Y HA -0.249 4.301 4.550 -0.000 0.000 0.285 47 Y C 1.898 177.852 175.900 0.090 0.000 1.176 47 Y CA 1.527 59.817 58.100 0.316 0.000 1.229 47 Y CB -0.518 38.201 38.460 0.433 0.000 0.975 47 Y HN 0.500 nan 8.280 nan 0.000 0.537 48 E N -1.306 118.950 120.200 0.093 0.000 2.333 48 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 48 E C 0.900 176.974 176.600 -0.878 0.000 1.007 48 E CA 1.062 57.102 56.400 -0.599 0.000 0.845 48 E CB -0.383 28.835 29.700 -0.804 0.000 0.766 48 E HN 0.478 nan 8.360 nan 0.000 0.507 49 F N -0.824 118.980 119.950 -0.242 0.000 2.683 49 F HA 0.415 4.942 4.527 -0.000 0.000 0.306 49 F C 0.678 176.396 175.800 -0.137 0.000 1.102 49 F CA 0.065 57.928 58.000 -0.228 0.000 1.244 49 F CB 1.272 40.097 39.000 -0.292 0.000 1.029 49 F HN -0.032 nan 8.300 nan 0.000 0.545 50 G N 0.108 108.886 108.800 -0.036 0.000 2.525 50 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.685 50 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.685 50 G C 0.186 174.943 174.900 -0.238 0.000 1.285 50 G CA -0.918 44.105 45.100 -0.129 0.000 0.849 50 G HN 0.096 nan 8.290 nan 0.000 0.653 51 L N 0.070 121.034 121.223 -0.432 0.000 2.093 51 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 51 L C 1.146 177.861 176.870 -0.259 0.000 1.085 51 L CA 0.774 55.259 54.840 -0.592 0.000 0.755 51 L CB -0.432 41.284 42.059 -0.572 0.000 0.904 51 L HN 0.484 nan 8.230 nan 0.000 0.435 52 D N 0.677 120.980 120.400 -0.161 0.000 2.372 52 D HA 0.020 4.660 4.640 -0.000 0.000 0.243 52 D C 1.050 177.294 176.300 -0.094 0.000 1.121 52 D CA -0.148 53.792 54.000 -0.100 0.000 0.898 52 D CB 1.000 41.758 40.800 -0.069 0.000 1.202 52 D HN -0.063 nan 8.370 nan 0.000 0.428 53 K N 1.131 121.429 120.400 -0.172 0.000 2.218 53 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 53 K C 1.406 177.922 176.600 -0.139 0.000 1.046 53 K CA 0.809 56.920 56.287 -0.294 0.000 0.933 53 K CB -0.116 31.976 32.500 -0.681 0.000 0.728 53 K HN 0.439 nan 8.250 nan 0.000 0.454 54 A N 0.918 123.694 122.820 -0.074 0.000 2.195 54 A HA -0.033 4.286 4.320 -0.000 0.000 0.210 54 A C 1.443 179.015 177.584 -0.021 0.000 1.165 54 A CA 0.477 52.494 52.037 -0.033 0.000 0.806 54 A CB 0.060 19.047 19.000 -0.022 0.000 0.847 54 A HN 0.082 nan 8.150 nan 0.000 0.482 55 D N 0.974 121.364 120.400 -0.017 0.000 2.092 55 D HA -0.127 4.512 4.640 -0.000 0.000 0.193 55 D C -0.395 175.917 176.300 0.020 0.000 0.994 55 D CA 1.841 55.842 54.000 0.002 0.000 0.828 55 D CB -1.307 39.491 40.800 -0.004 0.000 0.963 55 D HN 0.343 nan 8.370 nan 0.000 0.450 56 P HA -0.156 nan 4.420 nan 0.000 0.214 56 P C 1.277 178.512 177.300 -0.108 0.000 1.163 56 P CA 2.019 65.139 63.100 0.034 0.000 0.883 56 P CB -0.044 31.791 31.700 0.225 0.000 0.788 57 A N 0.499 123.294 122.820 -0.042 0.000 1.978 57 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 57 A C 2.422 179.953 177.584 -0.088 0.000 1.170 57 A CA 2.264 54.264 52.037 -0.061 0.000 0.636 57 A CB -1.502 17.483 19.000 -0.025 0.000 0.810 57 A HN 0.282 nan 8.150 nan 0.000 0.448 58 A N -1.180 121.597 122.820 -0.072 0.000 2.208 58 A HA 0.071 4.390 4.320 -0.000 0.000 0.209 58 A C 1.470 179.004 177.584 -0.084 0.000 1.161 58 A CA 1.051 53.050 52.037 -0.064 0.000 0.782 58 A CB -0.125 18.853 19.000 -0.036 0.000 0.816 58 A HN 0.553 nan 8.150 nan 0.000 0.477 59 N N -1.236 117.378 118.700 -0.143 0.000 2.166 59 N HA 0.115 4.855 4.740 -0.000 0.000 0.222 59 N C 1.424 176.691 175.510 -0.405 0.000 1.282 59 N CA 0.788 53.753 53.050 -0.141 0.000 0.890 59 N CB 0.028 38.541 38.487 0.043 0.000 1.114 59 N HN 0.307 nan 8.380 nan 0.000 0.494 60 A N 1.002 123.320 122.820 -0.837 0.000 2.178 60 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 60 A C 2.152 179.421 177.584 -0.525 0.000 1.157 60 A CA 1.611 52.856 52.037 -1.321 0.000 0.689 60 A CB -0.935 17.470 19.000 -0.993 0.000 0.787 60 A HN 0.292 nan 8.150 nan 0.000 0.465 61 G N 0.205 108.829 108.800 -0.292 0.000 2.448 61 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 61 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 61 G C 1.759 176.613 174.900 -0.077 0.000 1.127 61 G CA 1.350 46.365 45.100 -0.141 0.000 0.766 61 G HN 0.840 nan 8.290 nan 0.000 0.552 62 S N -0.563 115.105 115.700 -0.053 0.000 2.515 62 S HA 0.183 4.653 4.470 -0.000 0.000 0.231 62 S C 1.037 175.679 174.600 0.070 0.000 0.987 62 S CA -0.202 58.012 58.200 0.024 0.000 0.936 62 S CB -0.067 63.169 63.200 0.059 0.000 0.766 62 S HN 0.203 nan 8.310 nan 0.000 0.528 63 L N 2.345 123.618 121.223 0.084 0.000 2.313 63 L HA 0.319 4.659 4.340 -0.000 0.000 0.282 63 L C -0.449 176.498 176.870 0.129 0.000 1.092 63 L CA -0.248 54.688 54.840 0.160 0.000 0.831 63 L CB 0.774 42.987 42.059 0.257 0.000 1.159 63 L HN 0.170 nan 8.230 nan 0.000 0.442 64 K N 3.061 123.556 120.400 0.158 0.000 2.292 64 K HA 0.102 4.422 4.320 -0.000 0.000 0.290 64 K C 0.912 177.676 176.600 0.274 0.000 1.083 64 K CA -0.072 56.309 56.287 0.156 0.000 0.918 64 K CB 0.683 33.260 32.500 0.128 0.000 1.089 64 K HN 0.634 nan 8.250 nan 0.000 0.473 65 T N -1.311 113.358 114.554 0.191 0.000 3.122 65 T HA 0.046 4.395 4.350 -0.000 0.000 0.250 65 T C -0.044 174.813 174.700 0.262 0.000 1.067 65 T CA -0.253 61.959 62.100 0.186 0.000 0.966 65 T CB 0.049 68.885 68.868 -0.054 0.000 1.002 65 T HN 0.351 nan 8.240 nan 0.000 0.542 66 D N 2.078 122.574 120.400 0.160 0.000 2.764 66 D HA 0.348 4.988 4.640 -0.000 0.000 0.227 66 D C -2.499 173.825 176.300 0.040 0.000 1.347 66 D CA -1.283 52.707 54.000 -0.016 0.000 0.953 66 D CB 2.147 42.651 40.800 -0.494 0.000 1.476 66 D HN 0.099 nan 8.370 nan 0.000 0.585 67 P HA 0.238 nan 4.420 nan 0.000 0.271 67 P C -0.657 176.872 177.300 0.382 0.000 1.244 67 P CA -0.547 62.669 63.100 0.192 0.000 0.793 67 P CB 0.989 32.763 31.700 0.124 0.000 0.984 68 W N -0.794 120.600 121.300 0.156 0.000 3.167 68 W HA 0.308 4.968 4.660 -0.000 0.000 0.324 68 W C -1.702 174.894 176.519 0.127 0.000 1.230 68 W CA -0.487 56.951 57.345 0.156 0.000 1.184 68 W CB 2.644 32.231 29.460 0.213 0.000 1.414 68 W HN 0.230 nan 8.180 nan 0.000 0.551 69 T N 4.955 119.284 114.554 -0.375 0.000 3.008 69 T HA 0.288 4.638 4.350 -0.000 0.000 0.328 69 T C -0.766 173.854 174.700 -0.134 0.000 1.020 69 T CA -0.444 61.569 62.100 -0.145 0.000 1.043 69 T CB 0.727 69.509 68.868 -0.144 0.000 1.010 69 T HN 0.291 nan 8.240 nan 0.000 0.466 70 L N 3.826 125.120 121.223 0.118 0.000 2.255 70 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 70 L C -0.054 176.887 176.870 0.117 0.000 1.046 70 L CA -0.555 54.395 54.840 0.182 0.000 0.816 70 L CB 0.725 42.973 42.059 0.314 0.000 1.197 70 L HN 0.443 nan 8.230 nan 0.000 0.427 71 K N 5.595 126.039 120.400 0.073 0.000 2.265 71 K HA 0.421 4.740 4.320 -0.000 0.000 0.267 71 K C -0.769 175.861 176.600 0.050 0.000 0.994 71 K CA -0.756 55.563 56.287 0.053 0.000 0.860 71 K CB 1.148 33.661 32.500 0.022 0.000 1.099 71 K HN 0.467 nan 8.250 nan 0.000 0.448 72 I N 4.520 125.121 120.570 0.052 0.000 2.287 72 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 72 I C 0.504 176.633 176.117 0.020 0.000 1.069 72 I CA -0.092 61.229 61.300 0.035 0.000 1.237 72 I CB -0.144 37.890 38.000 0.058 0.000 1.418 72 I HN 0.628 nan 8.210 nan 0.000 0.481 73 S N 3.962 119.664 115.700 0.004 0.000 2.855 73 S HA 0.981 5.451 4.470 -0.000 0.000 0.308 73 S C 0.400 174.998 174.600 -0.003 0.000 1.077 73 S CA -0.091 58.111 58.200 0.003 0.000 0.896 73 S CB 1.883 65.085 63.200 0.003 0.000 1.339 73 S HN 1.064 nan 8.310 nan 0.000 0.602 74 G N 0.793 109.593 108.800 -0.000 0.000 2.512 74 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.240 74 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.240 74 G C -0.340 174.564 174.900 0.006 0.000 1.246 74 G CA 0.242 45.342 45.100 0.001 0.000 0.919 74 G HN 0.983 nan 8.290 nan 0.000 0.577 75 E N 0.298 120.504 120.200 0.010 0.000 2.574 75 E HA 0.437 4.787 4.350 -0.000 0.000 0.306 75 E C 0.050 176.658 176.600 0.014 0.000 1.166 75 E CA 0.398 56.806 56.400 0.014 0.000 1.263 75 E CB -0.434 29.278 29.700 0.021 0.000 1.078 75 E HN 0.735 nan 8.360 nan 0.000 0.481 76 V N 1.198 121.120 119.914 0.013 0.000 2.841 76 V HA 0.495 4.615 4.120 -0.000 0.000 0.310 76 V C 0.819 176.923 176.094 0.018 0.000 1.090 76 V CA -0.164 62.146 62.300 0.017 0.000 0.930 76 V CB 1.921 33.755 31.823 0.018 0.000 1.014 76 V HN 0.406 nan 8.190 nan 0.000 0.425 77 A N 3.195 126.027 122.820 0.020 0.000 1.903 77 A HA 0.141 4.461 4.320 -0.000 0.000 0.213 77 A C 1.010 178.606 177.584 0.020 0.000 1.185 77 A CA 0.865 52.913 52.037 0.018 0.000 0.628 77 A CB 0.037 19.048 19.000 0.018 0.000 0.830 77 A HN 0.704 nan 8.150 nan 0.000 0.446 78 K N 1.429 121.844 120.400 0.025 0.000 2.459 78 K HA 0.262 4.582 4.320 -0.000 0.000 0.218 78 K C -2.891 173.728 176.600 0.032 0.000 1.067 78 K CA -1.975 54.328 56.287 0.027 0.000 1.045 78 K CB 0.978 33.496 32.500 0.030 0.000 1.623 78 K HN 0.262 nan 8.250 nan 0.000 0.509 79 P HA -0.040 nan 4.420 nan 0.000 0.262 79 P C -0.318 177.003 177.300 0.035 0.000 1.199 79 P CA 0.214 63.331 63.100 0.029 0.000 0.763 79 P CB 0.500 32.213 31.700 0.021 0.000 0.790 80 L N 1.021 122.272 121.223 0.047 0.000 2.341 80 L HA 0.969 5.308 4.340 -0.000 0.000 0.267 80 L C -0.015 176.891 176.870 0.059 0.000 1.022 80 L CA -0.878 53.993 54.840 0.053 0.000 0.844 80 L CB 1.634 43.734 42.059 0.069 0.000 1.436 80 L HN 0.245 nan 8.230 nan 0.000 0.483 81 T N 0.513 115.105 114.554 0.064 0.000 3.172 81 T HA 0.610 4.960 4.350 -0.000 0.000 0.320 81 T C -1.479 173.272 174.700 0.085 0.000 1.085 81 T CA -0.329 61.813 62.100 0.070 0.000 1.052 81 T CB 1.093 69.990 68.868 0.047 0.000 1.107 81 T HN 0.428 nan 8.240 nan 0.000 0.458 82 L N 5.027 126.323 121.223 0.122 0.000 2.325 82 L HA 0.651 4.991 4.340 -0.000 0.000 0.278 82 L C 0.215 177.181 176.870 0.161 0.000 1.023 82 L CA -0.417 54.506 54.840 0.139 0.000 0.811 82 L CB 1.773 43.949 42.059 0.194 0.000 1.249 82 L HN 0.807 nan 8.230 nan 0.000 0.431 83 D N -1.374 119.116 120.400 0.150 0.000 2.487 83 D HA 0.177 4.817 4.640 -0.000 0.000 0.262 83 D C 1.030 177.473 176.300 0.237 0.000 1.130 83 D CA -0.391 53.724 54.000 0.192 0.000 1.038 83 D CB 0.271 41.160 40.800 0.149 0.000 1.142 83 D HN 0.583 nan 8.370 nan 0.000 0.575 84 H N -0.529 118.679 119.070 0.231 0.000 2.292 84 H HA -0.213 4.342 4.556 -0.000 0.000 0.292 84 H C 0.984 176.395 175.328 0.138 0.000 1.100 84 H CA 2.599 58.773 56.048 0.211 0.000 1.238 84 H CB 0.024 29.898 29.762 0.186 0.000 1.355 84 H HN 0.434 nan 8.280 nan 0.000 0.484 85 D N -0.296 120.197 120.400 0.154 0.000 2.178 85 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 85 D C 1.542 177.856 176.300 0.023 0.000 0.980 85 D CA 1.202 55.253 54.000 0.085 0.000 0.842 85 D CB -0.144 40.732 40.800 0.126 0.000 0.948 85 D HN 0.534 nan 8.370 nan 0.000 0.472 86 D N 0.943 121.367 120.400 0.041 0.000 2.149 86 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 86 D C 2.385 178.712 176.300 0.045 0.000 0.990 86 D CA 0.369 54.381 54.000 0.021 0.000 0.839 86 D CB -0.352 40.480 40.800 0.053 0.000 0.948 86 D HN 0.280 nan 8.370 nan 0.000 0.460 87 L N 0.420 121.684 121.223 0.068 0.000 2.129 87 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 87 L C 2.223 179.178 176.870 0.142 0.000 1.087 87 L CA 1.721 56.640 54.840 0.133 0.000 0.757 87 L CB -0.735 41.325 42.059 0.002 0.000 0.896 87 L HN 0.153 nan 8.230 nan 0.000 0.434 88 T N -4.392 110.189 114.554 0.044 0.000 2.990 88 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 88 T C 1.830 176.564 174.700 0.056 0.000 1.041 88 T CA -0.202 61.941 62.100 0.071 0.000 1.010 88 T CB 0.287 69.182 68.868 0.045 0.000 1.003 88 T HN 0.235 nan 8.240 nan 0.000 0.499 89 R N 0.115 120.622 120.500 0.012 0.000 2.221 89 R HA 0.362 4.702 4.340 -0.000 0.000 0.195 89 R C 2.469 178.703 176.300 -0.110 0.000 0.956 89 R CA -0.369 55.717 56.100 -0.023 0.000 1.064 89 R CB 0.025 30.315 30.300 -0.016 0.000 1.049 89 R HN -0.025 nan 8.270 nan 0.000 0.534 90 R N 0.755 121.140 120.500 -0.193 0.000 2.105 90 R HA 0.001 4.341 4.340 -0.000 0.000 0.239 90 R C -0.127 175.725 176.300 -0.746 0.000 1.135 90 R CA 1.413 57.221 56.100 -0.486 0.000 0.967 90 R CB -0.029 29.904 30.300 -0.610 0.000 0.861 90 R HN -0.016 nan 8.270 nan 0.000 0.442 91 F N 0.516 120.253 119.950 -0.354 0.000 2.563 91 F HA 0.419 4.946 4.527 -0.000 0.000 0.316 91 F C -1.868 173.832 175.800 -0.167 0.000 1.076 91 F CA -2.836 54.944 58.000 -0.368 0.000 0.921 91 F CB 1.525 40.026 39.000 -0.832 0.000 1.209 91 F HN -0.099 nan 8.300 nan 0.000 0.462 92 P HA 0.101 nan 4.420 nan 0.000 0.270 92 P C -0.720 176.703 177.300 0.206 0.000 1.242 92 P CA -0.090 63.096 63.100 0.144 0.000 0.768 92 P CB 0.642 32.420 31.700 0.130 0.000 0.820 93 L N 3.910 125.263 121.223 0.216 0.000 2.439 93 L HA 0.181 4.521 4.340 -0.000 0.000 0.269 93 L C 1.200 178.221 176.870 0.250 0.000 1.179 93 L CA 0.767 55.752 54.840 0.242 0.000 0.828 93 L CB -0.332 41.872 42.059 0.242 0.000 1.106 93 L HN 0.438 nan 8.230 nan 0.000 0.467 94 E N 1.163 121.467 120.200 0.173 0.000 2.367 94 E HA 0.386 4.736 4.350 -0.000 0.000 0.273 94 E C -1.246 175.363 176.600 0.015 0.000 0.903 94 E CA -0.855 55.653 56.400 0.180 0.000 0.764 94 E CB 2.389 32.199 29.700 0.183 0.000 1.252 94 E HN 0.475 nan 8.360 nan 0.000 0.446 95 E N 2.391 122.633 120.200 0.070 0.000 2.156 95 E HA 0.287 4.637 4.350 -0.000 0.000 0.279 95 E C -0.969 175.612 176.600 -0.032 0.000 0.965 95 E CA -0.510 55.820 56.400 -0.116 0.000 0.789 95 E CB 0.842 30.518 29.700 -0.039 0.000 1.098 95 E HN 0.335 nan 8.360 nan 0.000 0.397 96 R N 4.504 124.887 120.500 -0.195 0.000 2.561 96 R HA 0.443 4.782 4.340 -0.000 0.000 0.297 96 R C -0.490 175.616 176.300 -0.323 0.000 0.969 96 R CA -0.715 55.196 56.100 -0.316 0.000 0.879 96 R CB 1.607 31.352 30.300 -0.923 0.000 1.178 96 R HN 0.539 nan 8.270 nan 0.000 0.445 97 I N 4.312 124.818 120.570 -0.106 0.000 2.310 97 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 97 I C -0.447 175.803 176.117 0.221 0.000 1.073 97 I CA -0.248 61.048 61.300 -0.006 0.000 1.216 97 I CB 0.184 38.211 38.000 0.046 0.000 1.415 97 I HN 0.429 nan 8.210 nan 0.000 0.480 98 Y N 5.392 125.810 120.300 0.197 0.000 2.496 98 Y HA 0.529 5.078 4.550 -0.000 0.000 0.331 98 Y C 0.565 176.630 175.900 0.274 0.000 1.140 98 Y CA -1.455 56.827 58.100 0.303 0.000 1.166 98 Y CB 1.552 40.180 38.460 0.280 0.000 1.249 98 Y HN 0.455 nan 8.280 nan 0.000 0.479 99 R N 2.489 123.291 120.500 0.503 0.000 2.368 99 R HA 0.399 4.739 4.340 -0.000 0.000 0.302 99 R C -1.010 175.473 176.300 0.306 0.000 1.002 99 R CA -0.714 55.579 56.100 0.321 0.000 0.929 99 R CB 1.391 31.812 30.300 0.203 0.000 1.073 99 R HN 0.544 nan 8.270 nan 0.000 0.464 100 M N 3.596 123.353 119.600 0.262 0.000 2.036 100 M HA 0.214 4.694 4.480 -0.000 0.000 0.337 100 M C -1.045 175.287 176.300 0.053 0.000 1.012 100 M CA -1.097 54.318 55.300 0.192 0.000 0.962 100 M CB 0.809 33.602 32.600 0.321 0.000 1.423 100 M HN 0.672 nan 8.290 nan 0.000 0.405 101 R N 4.083 124.565 120.500 -0.030 0.000 2.207 101 R HA 0.382 4.722 4.340 -0.000 0.000 0.334 101 R C -1.011 175.158 176.300 -0.219 0.000 1.013 101 R CA -0.157 55.885 56.100 -0.097 0.000 0.858 101 R CB 0.321 30.612 30.300 -0.015 0.000 1.094 101 R HN 0.765 nan 8.270 nan 0.000 0.457 102 C N 4.197 123.169 119.300 -0.547 0.000 2.459 102 C HA 0.301 4.760 4.460 -0.000 0.000 0.374 102 C C 1.873 176.634 174.990 -0.381 0.000 1.241 102 C CA -0.617 58.008 59.018 -0.655 0.000 2.352 102 C CB 0.761 27.642 27.740 -1.433 0.000 2.490 102 C HN 0.845 nan 8.230 nan 0.000 0.583 103 V N 3.164 122.902 119.914 -0.294 0.000 2.626 103 V HA -0.091 4.029 4.120 -0.000 0.000 0.252 103 V C 2.190 178.235 176.094 -0.081 0.000 1.067 103 V CA 2.249 64.339 62.300 -0.350 0.000 1.081 103 V CB -0.669 30.985 31.823 -0.283 0.000 0.686 103 V HN 0.992 nan 8.190 nan 0.000 0.468 104 E N 0.194 120.279 120.200 -0.191 0.000 2.510 104 E HA 0.045 4.395 4.350 -0.000 0.000 0.202 104 E C 1.171 177.501 176.600 -0.450 0.000 1.072 104 E CA 0.588 56.814 56.400 -0.290 0.000 0.883 104 E CB -0.236 29.420 29.700 -0.073 0.000 0.818 104 E HN 0.705 nan 8.360 nan 0.000 0.548 105 A N 0.227 122.865 122.820 -0.304 0.000 3.194 105 A HA -0.125 4.194 4.320 -0.000 0.000 0.235 105 A C -0.235 177.350 177.584 0.001 0.000 1.339 105 A CA 0.831 52.763 52.037 -0.175 0.000 0.930 105 A CB -2.407 16.412 19.000 -0.302 0.000 1.101 105 A HN 0.490 nan 8.150 nan 0.000 0.713 106 W N -0.199 121.088 121.300 -0.020 0.000 2.736 106 W HA 0.766 5.426 4.660 -0.000 0.000 0.335 106 W C -0.069 176.498 176.519 0.080 0.000 1.059 106 W CA -0.221 57.139 57.345 0.024 0.000 1.226 106 W CB 1.107 30.600 29.460 0.056 0.000 1.416 106 W HN 0.899 nan 8.180 nan 0.000 0.505 107 S N 3.025 118.974 115.700 0.416 0.000 2.745 107 S HA 0.894 5.364 4.470 -0.000 0.000 0.306 107 S C -0.524 174.345 174.600 0.448 0.000 1.137 107 S CA -1.005 57.396 58.200 0.335 0.000 0.900 107 S CB 2.627 65.985 63.200 0.265 0.000 1.176 107 S HN 0.620 nan 8.310 nan 0.000 0.520 108 M N 0.198 120.040 119.600 0.403 0.000 2.721 108 M HA 0.497 4.977 4.480 -0.000 0.000 0.271 108 M C -1.880 174.654 176.300 0.390 0.000 1.259 108 M CA -0.819 54.687 55.300 0.344 0.000 0.835 108 M CB 2.334 35.084 32.600 0.250 0.000 1.689 108 M HN 0.467 nan 8.290 nan 0.000 0.470 109 V N 1.982 122.100 119.914 0.341 0.000 2.483 109 V HA 0.632 4.752 4.120 -0.000 0.000 0.297 109 V C -0.892 175.195 176.094 -0.012 0.000 1.027 109 V CA -0.648 61.777 62.300 0.208 0.000 0.855 109 V CB 2.026 33.986 31.823 0.229 0.000 0.995 109 V HN 0.619 nan 8.190 nan 0.000 0.424 110 V N 6.932 126.733 119.914 -0.187 0.000 2.604 110 V HA 0.538 4.658 4.120 -0.000 0.000 0.305 110 V C -2.403 173.263 176.094 -0.715 0.000 1.043 110 V CA -1.845 60.063 62.300 -0.653 0.000 0.888 110 V CB 2.880 33.892 31.823 -1.352 0.000 0.995 110 V HN 0.744 nan 8.190 nan 0.000 0.429 111 P HA 0.223 nan 4.420 nan 0.000 0.234 111 P C -0.756 176.215 177.300 -0.548 0.000 1.799 111 P CA -0.389 62.366 63.100 -0.576 0.000 1.118 111 P CB 0.022 31.360 31.700 -0.603 0.000 1.827 112 W N 3.063 124.163 121.300 -0.333 0.000 2.049 112 W HA 0.420 5.079 4.660 -0.000 0.000 0.356 112 W C 0.718 177.008 176.519 -0.381 0.000 1.323 112 W CA -0.441 56.712 57.345 -0.320 0.000 1.336 112 W CB 0.526 29.815 29.460 -0.285 0.000 1.176 112 W HN 0.111 nan 8.180 nan 0.000 0.623 113 I N 1.411 121.951 120.570 -0.050 0.000 2.571 113 I HA 0.701 4.870 4.170 -0.000 0.000 0.289 113 I C 0.306 176.348 176.117 -0.126 0.000 1.115 113 I CA -0.429 60.742 61.300 -0.214 0.000 1.045 113 I CB 1.645 39.413 38.000 -0.386 0.000 1.238 113 I HN 0.612 nan 8.210 nan 0.000 0.424 114 G N 4.885 113.621 108.800 -0.108 0.000 2.348 114 G HA2 0.532 4.492 3.960 -0.000 0.000 0.296 114 G HA3 0.532 4.492 3.960 -0.000 0.000 0.296 114 G C -1.930 172.970 174.900 0.001 0.000 1.258 114 G CA -0.657 44.388 45.100 -0.092 0.000 0.868 114 G HN 0.510 nan 8.290 nan 0.000 0.488 115 F N -0.775 119.093 119.950 -0.137 0.000 2.563 115 F HA 0.835 5.362 4.527 -0.000 0.000 0.316 115 F C -2.504 173.134 175.800 -0.271 0.000 1.076 115 F CA -3.015 54.885 58.000 -0.166 0.000 0.921 115 F CB 1.802 40.706 39.000 -0.160 0.000 1.209 115 F HN 0.377 nan 8.300 nan 0.000 0.462 116 P HA -0.081 nan 4.420 nan 0.000 0.265 116 P C 0.620 177.667 177.300 -0.422 0.000 1.193 116 P CA -0.116 62.763 63.100 -0.369 0.000 0.765 116 P CB 1.406 32.803 31.700 -0.505 0.000 0.823 117 L N 4.492 125.529 121.223 -0.309 0.000 2.131 117 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 117 L C 2.509 179.320 176.870 -0.097 0.000 1.092 117 L CA 2.096 56.828 54.840 -0.180 0.000 0.759 117 L CB -1.800 40.232 42.059 -0.045 0.000 0.903 117 L HN 0.533 nan 8.230 nan 0.000 0.435 118 H N -1.569 117.513 119.070 0.020 0.000 2.422 118 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 118 H C 1.940 177.289 175.328 0.034 0.000 1.098 118 H CA 1.758 57.826 56.048 0.032 0.000 1.315 118 H CB -0.721 29.060 29.762 0.031 0.000 1.382 118 H HN 0.344 nan 8.280 nan 0.000 0.523 119 K N 0.347 120.662 120.400 -0.141 0.000 2.097 119 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 119 K C 2.209 178.804 176.600 -0.008 0.000 1.049 119 K CA 1.157 57.452 56.287 0.014 0.000 0.933 119 K CB -0.075 32.379 32.500 -0.077 0.000 0.717 119 K HN 0.334 nan 8.250 nan 0.000 0.442 120 L N 1.041 122.148 121.223 -0.194 0.000 2.072 120 L HA -0.118 4.221 4.340 -0.000 0.000 0.205 120 L C 2.056 178.984 176.870 0.098 0.000 1.079 120 L CA 1.077 55.879 54.840 -0.065 0.000 0.752 120 L CB -0.083 41.962 42.059 -0.024 0.000 0.906 120 L HN 0.208 nan 8.230 nan 0.000 0.436 121 L N -0.339 120.927 121.223 0.072 0.000 2.093 121 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 121 L C 2.839 179.766 176.870 0.095 0.000 1.085 121 L CA 0.980 55.868 54.840 0.080 0.000 0.755 121 L CB -0.778 41.325 42.059 0.073 0.000 0.904 121 L HN 0.286 nan 8.230 nan 0.000 0.435 122 A N 0.161 123.053 122.820 0.119 0.000 1.940 122 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 122 A C 2.293 179.942 177.584 0.110 0.000 1.176 122 A CA 1.410 53.516 52.037 0.115 0.000 0.631 122 A CB -0.647 18.437 19.000 0.140 0.000 0.814 122 A HN 0.354 nan 8.150 nan 0.000 0.446 123 L N -1.038 120.270 121.223 0.143 0.000 2.046 123 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 123 L C 3.001 179.927 176.870 0.093 0.000 1.077 123 L CA 1.239 56.157 54.840 0.130 0.000 0.747 123 L CB -0.490 41.680 42.059 0.185 0.000 0.896 123 L HN 0.481 nan 8.230 nan 0.000 0.432 124 A N -0.886 121.989 122.820 0.093 0.000 2.066 124 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 124 A C 0.677 178.291 177.584 0.050 0.000 1.157 124 A CA 0.242 52.319 52.037 0.067 0.000 0.670 124 A CB -0.215 18.822 19.000 0.062 0.000 0.804 124 A HN 0.546 nan 8.150 nan 0.000 0.453 125 E N -0.460 119.772 120.200 0.053 0.000 2.560 125 E HA -0.128 4.222 4.350 -0.000 0.000 0.158 125 E C -2.456 174.163 176.600 0.032 0.000 1.709 125 E CA 0.272 56.696 56.400 0.041 0.000 0.653 125 E CB -1.323 28.398 29.700 0.035 0.000 1.090 125 E HN 0.544 nan 8.360 nan 0.000 0.355 126 P HA -0.055 nan 4.420 nan 0.000 0.269 126 P C 0.305 177.616 177.300 0.018 0.000 1.209 126 P CA 0.062 63.176 63.100 0.023 0.000 0.776 126 P CB 0.761 32.474 31.700 0.022 0.000 0.876 127 T N -1.957 112.607 114.554 0.016 0.000 2.849 127 T HA 0.123 4.473 4.350 -0.000 0.000 0.284 127 T C 1.587 176.294 174.700 0.011 0.000 1.004 127 T CA -0.008 62.100 62.100 0.013 0.000 1.021 127 T CB -0.031 68.845 68.868 0.013 0.000 1.013 127 T HN 0.408 nan 8.240 nan 0.000 0.527 128 S N 1.089 116.794 115.700 0.009 0.000 2.465 128 S HA -0.152 4.318 4.470 -0.000 0.000 0.241 128 S C 1.389 175.993 174.600 0.007 0.000 1.000 128 S CA 0.781 58.985 58.200 0.006 0.000 0.964 128 S CB -0.661 62.542 63.200 0.005 0.000 0.763 128 S HN 0.758 nan 8.310 nan 0.000 0.512 129 N N 1.932 120.639 118.700 0.012 0.000 2.353 129 N HA 0.276 5.016 4.740 -0.000 0.000 0.185 129 N C 0.295 175.819 175.510 0.024 0.000 1.098 129 N CA 0.633 53.693 53.050 0.017 0.000 0.872 129 N CB 0.002 38.500 38.487 0.019 0.000 0.970 129 N HN 0.571 nan 8.380 nan 0.000 0.467 130 A N 1.039 123.870 122.820 0.019 0.000 2.444 130 A HA 0.187 4.507 4.320 -0.000 0.000 0.273 130 A C 0.999 178.585 177.584 0.003 0.000 1.136 130 A CA 0.074 52.125 52.037 0.024 0.000 0.799 130 A CB 0.397 19.408 19.000 0.018 0.000 1.081 130 A HN 0.097 nan 8.150 nan 0.000 0.509 131 K N 1.259 121.667 120.400 0.013 0.000 2.436 131 K HA 0.185 4.505 4.320 -0.000 0.000 0.198 131 K C -0.857 175.553 176.600 -0.317 0.000 1.174 131 K CA 0.593 56.799 56.287 -0.135 0.000 0.951 131 K CB 0.509 32.943 32.500 -0.111 0.000 1.040 131 K HN 0.761 nan 8.250 nan 0.000 0.536 132 Y N -0.301 120.028 120.300 0.049 0.000 2.605 132 Y HA 0.419 4.969 4.550 -0.000 0.000 0.343 132 Y C -0.422 175.504 175.900 0.043 0.000 1.036 132 Y CA -1.241 56.908 58.100 0.082 0.000 1.065 132 Y CB 1.756 40.261 38.460 0.075 0.000 1.288 132 Y HN -0.415 nan 8.280 nan 0.000 0.481 133 V N 1.587 121.641 119.914 0.233 0.000 2.495 133 V HA 0.799 4.919 4.120 -0.000 0.000 0.298 133 V C -0.638 175.427 176.094 -0.047 0.000 1.031 133 V CA -0.904 61.380 62.300 -0.027 0.000 0.871 133 V CB 1.364 33.087 31.823 -0.168 0.000 0.988 133 V HN 0.828 nan 8.190 nan 0.000 0.432 134 A N 5.152 127.868 122.820 -0.175 0.000 2.291 134 A HA 0.881 5.200 4.320 -0.000 0.000 0.311 134 A C -0.986 176.518 177.584 -0.132 0.000 1.224 134 A CA -0.308 51.709 52.037 -0.033 0.000 0.821 134 A CB 0.294 19.305 19.000 0.018 0.000 1.172 134 A HN 0.583 nan 8.150 nan 0.000 0.494 135 F N 0.754 120.751 119.950 0.079 0.000 2.425 135 F HA 0.654 5.181 4.527 -0.000 0.000 0.331 135 F C 0.637 176.499 175.800 0.104 0.000 1.085 135 F CA -0.499 57.550 58.000 0.083 0.000 1.028 135 F CB 1.665 40.706 39.000 0.068 0.000 1.177 135 F HN 0.640 nan 8.300 nan 0.000 0.487 136 E N 0.864 121.243 120.200 0.299 0.000 2.263 136 E HA 0.352 4.702 4.350 -0.000 0.000 0.268 136 E C -1.296 175.466 176.600 0.270 0.000 0.884 136 E CA -0.594 55.953 56.400 0.245 0.000 0.766 136 E CB 1.597 31.392 29.700 0.157 0.000 1.196 136 E HN 0.642 nan 8.360 nan 0.000 0.416 137 T N 3.749 118.490 114.554 0.312 0.000 2.899 137 T HA 0.201 4.551 4.350 -0.000 0.000 0.295 137 T C 0.746 175.638 174.700 0.320 0.000 1.033 137 T CA -0.354 61.949 62.100 0.339 0.000 1.084 137 T CB 0.470 69.567 68.868 0.383 0.000 0.979 137 T HN 0.517 nan 8.240 nan 0.000 0.532 138 I N 1.965 122.740 120.570 0.342 0.000 2.892 138 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 138 I C -0.773 175.497 176.117 0.255 0.000 1.205 138 I CA -0.241 61.202 61.300 0.238 0.000 1.409 138 I CB 0.332 38.476 38.000 0.240 0.000 1.367 138 I HN 0.639 nan 8.210 nan 0.000 0.597 139 Y N 6.785 127.122 120.300 0.063 0.000 2.388 139 Y HA 0.625 5.175 4.550 -0.000 0.000 0.328 139 Y C -0.431 175.473 175.900 0.007 0.000 0.963 139 Y CA -0.629 57.498 58.100 0.044 0.000 1.240 139 Y CB 1.108 39.596 38.460 0.047 0.000 1.118 139 Y HN 0.575 nan 8.280 nan 0.000 0.484 140 A N 8.683 131.232 122.820 -0.451 0.000 3.409 140 A HA 0.339 4.659 4.320 -0.000 0.000 0.282 140 A C -2.269 175.056 177.584 -0.431 0.000 1.064 140 A CA -1.158 50.671 52.037 -0.346 0.000 0.889 140 A CB 0.198 19.123 19.000 -0.125 0.000 1.251 140 A HN 0.593 nan 8.150 nan 0.000 0.538 141 P HA -0.261 nan 4.420 nan 0.000 0.217 141 P C 0.510 177.652 177.300 -0.262 0.000 1.162 141 P CA 1.724 64.553 63.100 -0.452 0.000 0.901 141 P CB -0.085 31.380 31.700 -0.391 0.000 0.793 142 E N -0.202 119.887 120.200 -0.184 0.000 1.892 142 E HA 0.168 4.518 4.350 -0.000 0.000 0.271 142 E C 0.845 177.392 176.600 -0.089 0.000 1.146 142 E CA -0.380 55.953 56.400 -0.112 0.000 1.096 142 E CB 0.193 29.850 29.700 -0.071 0.000 1.155 142 E HN 0.242 nan 8.360 nan 0.000 0.458 143 Q N 2.170 121.909 119.800 -0.102 0.000 1.228 143 Q HA 0.082 4.422 4.340 -0.000 0.000 0.126 143 Q C -0.712 175.255 176.000 -0.054 0.000 0.604 143 Q CA 0.000 55.782 55.803 -0.036 0.000 0.594 143 Q CB 0.371 29.097 28.738 -0.020 0.000 1.042 143 Q HN 0.559 nan 8.270 nan 0.000 0.321 144 M N 2.823 122.271 119.600 -0.254 0.000 1.980 144 M HA 0.313 4.793 4.480 -0.000 0.000 0.282 144 M C -2.119 173.915 176.300 -0.444 0.000 0.878 144 M CA -1.750 53.211 55.300 -0.565 0.000 0.900 144 M CB 1.674 33.793 32.600 -0.802 0.000 1.577 144 M HN -0.065 nan 8.290 nan 0.000 0.396 145 P HA -0.192 nan 4.420 nan 0.000 0.217 145 P C 1.293 178.454 177.300 -0.232 0.000 1.151 145 P CA 1.984 64.969 63.100 -0.192 0.000 0.849 145 P CB 0.088 31.731 31.700 -0.096 0.000 0.787 146 G N 0.303 108.898 108.800 -0.342 0.000 2.450 146 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 146 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 146 G C 1.521 176.197 174.900 -0.373 0.000 1.130 146 G CA 0.371 45.281 45.100 -0.317 0.000 0.760 146 G HN 0.389 nan 8.290 nan 0.000 0.557 147 Q N -0.493 118.982 119.800 -0.540 0.000 2.482 147 Q HA 0.094 4.434 4.340 -0.000 0.000 0.209 147 Q C 2.072 177.992 176.000 -0.134 0.000 0.961 147 Q CA 0.343 55.892 55.803 -0.423 0.000 0.945 147 Q CB 0.203 28.638 28.738 -0.506 0.000 1.012 147 Q HN 0.576 nan 8.270 nan 0.000 0.515 148 Q N -0.217 119.507 119.800 -0.125 0.000 2.391 148 Q HA 0.049 4.389 4.340 -0.000 0.000 0.243 148 Q C -0.280 175.720 176.000 0.000 0.000 0.874 148 Q CA 0.221 55.993 55.803 -0.050 0.000 0.950 148 Q CB 0.900 29.595 28.738 -0.071 0.000 1.103 148 Q HN 0.116 nan 8.270 nan 0.000 0.544 149 D N -0.542 119.861 120.400 0.004 0.000 2.505 149 D HA 0.169 4.808 4.640 -0.000 0.000 0.249 149 D C 0.733 177.085 176.300 0.086 0.000 1.082 149 D CA -0.383 53.647 54.000 0.051 0.000 0.839 149 D CB 1.044 41.879 40.800 0.057 0.000 1.317 149 D HN -0.205 nan 8.370 nan 0.000 0.497 150 R N 2.656 123.225 120.500 0.115 0.000 2.117 150 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 150 R C 1.651 178.054 176.300 0.171 0.000 1.143 150 R CA 1.153 57.336 56.100 0.139 0.000 0.968 150 R CB -0.525 29.852 30.300 0.129 0.000 0.863 150 R HN 0.595 nan 8.270 nan 0.000 0.444 151 F N 0.729 120.701 119.950 0.037 0.000 2.179 151 F HA -0.055 4.472 4.527 -0.000 0.000 0.292 151 F C 2.140 177.944 175.800 0.007 0.000 1.089 151 F CA 0.566 58.582 58.000 0.027 0.000 1.295 151 F CB 0.062 39.072 39.000 0.016 0.000 1.041 151 F HN -0.208 nan 8.300 nan 0.000 0.487 152 I N 0.840 121.366 120.570 -0.073 0.000 2.208 152 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 152 I C 2.665 178.655 176.117 -0.212 0.000 1.097 152 I CA 1.759 62.952 61.300 -0.180 0.000 1.363 152 I CB -2.256 35.703 38.000 -0.068 0.000 1.051 152 I HN 0.283 nan 8.210 nan 0.000 0.413 153 G N -0.673 108.084 108.800 -0.072 0.000 2.712 153 G HA2 0.184 4.144 3.960 -0.000 0.000 0.212 153 G HA3 0.184 4.144 3.960 -0.000 0.000 0.212 153 G C 1.404 176.419 174.900 0.192 0.000 1.142 153 G CA 0.647 45.797 45.100 0.083 0.000 0.789 153 G HN 0.618 nan 8.290 nan 0.000 0.535 154 G N -1.123 107.688 108.800 0.018 0.000 2.143 154 G HA2 0.177 4.137 3.960 -0.000 0.000 0.249 154 G HA3 0.177 4.137 3.960 -0.000 0.000 0.249 154 G C 1.298 176.299 174.900 0.168 0.000 0.981 154 G CA 0.883 46.054 45.100 0.118 0.000 0.665 154 G HN 1.852 nan 8.290 nan 0.000 0.528 155 G N -1.249 107.621 108.800 0.116 0.000 2.179 155 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 155 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 155 G C 0.581 175.417 174.900 -0.107 0.000 0.977 155 G CA 0.635 45.758 45.100 0.038 0.000 0.641 155 G HN 1.415 nan 8.290 nan 0.000 0.533 156 L N 0.343 121.438 121.223 -0.213 0.000 2.461 156 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 156 L C 1.053 177.543 176.870 -0.634 0.000 1.197 156 L CA -0.117 54.385 54.840 -0.563 0.000 0.836 156 L CB 0.700 42.287 42.059 -0.786 0.000 1.105 156 L HN 0.174 nan 8.230 nan 0.000 0.477 157 K N 2.704 122.773 120.400 -0.552 0.000 2.284 157 K HA 0.230 4.550 4.320 -0.000 0.000 0.287 157 K C -1.088 175.237 176.600 -0.459 0.000 1.081 157 K CA -0.300 55.762 56.287 -0.375 0.000 0.910 157 K CB 0.328 32.673 32.500 -0.258 0.000 1.088 157 K HN 0.262 nan 8.250 nan 0.000 0.478 158 Y N 4.358 124.661 120.300 0.005 0.000 2.335 158 Y HA 0.261 4.811 4.550 -0.000 0.000 0.323 158 Y C -1.420 174.477 175.900 -0.005 0.000 1.224 158 Y CA -1.874 56.278 58.100 0.088 0.000 1.241 158 Y CB 0.411 39.015 38.460 0.240 0.000 1.235 158 Y HN 0.608 nan 8.280 nan 0.000 0.492 159 P HA -0.022 nan 4.420 nan 0.000 0.274 159 P C -1.157 176.298 177.300 0.257 0.000 1.237 159 P CA -0.331 63.007 63.100 0.396 0.000 0.793 159 P CB 0.657 32.554 31.700 0.329 0.000 0.977 160 Y N 1.471 121.924 120.300 0.255 0.000 2.610 160 Y HA 0.248 4.797 4.550 -0.000 0.000 0.332 160 Y C -0.056 175.896 175.900 0.087 0.000 1.201 160 Y CA 0.562 58.724 58.100 0.104 0.000 1.465 160 Y CB 0.347 38.929 38.460 0.203 0.000 1.283 160 Y HN 0.180 nan 8.280 nan 0.000 0.563 161 V N 6.227 126.097 119.914 -0.074 0.000 3.049 161 V HA 0.598 4.718 4.120 -0.000 0.000 0.309 161 V C -1.051 175.059 176.094 0.025 0.000 1.148 161 V CA -0.418 61.924 62.300 0.070 0.000 0.990 161 V CB 2.140 33.973 31.823 0.016 0.000 1.039 161 V HN 0.896 nan 8.190 nan 0.000 0.430 162 E N 1.536 121.845 120.200 0.183 0.000 2.456 162 E HA 0.795 5.144 4.350 -0.000 0.000 0.278 162 E C -0.705 176.086 176.600 0.319 0.000 1.034 162 E CA -0.066 56.439 56.400 0.175 0.000 0.846 162 E CB 2.278 32.063 29.700 0.142 0.000 1.460 162 E HN 1.103 nan 8.360 nan 0.000 0.463 163 G N -0.069 108.896 108.800 0.275 0.000 2.576 163 G HA2 0.642 4.602 3.960 -0.000 0.000 0.290 163 G HA3 0.642 4.602 3.960 -0.000 0.000 0.290 163 G C -1.740 173.339 174.900 0.298 0.000 1.442 163 G CA -0.532 44.836 45.100 0.445 0.000 0.792 163 G HN 0.230 nan 8.290 nan 0.000 0.491 164 L N -0.404 121.120 121.223 0.502 0.000 2.415 164 L HA 0.600 4.940 4.340 -0.000 0.000 0.256 164 L C 0.340 177.565 176.870 0.592 0.000 1.010 164 L CA -1.045 54.042 54.840 0.413 0.000 0.826 164 L CB 2.666 44.913 42.059 0.313 0.000 1.405 164 L HN 0.543 nan 8.230 nan 0.000 0.410 165 R N 0.064 120.896 120.500 0.553 0.000 2.694 165 R HA 0.099 4.439 4.340 -0.000 0.000 0.268 165 R C 0.958 177.347 176.300 0.148 0.000 1.061 165 R CA -0.315 55.938 56.100 0.254 0.000 1.133 165 R CB 0.607 31.086 30.300 0.298 0.000 1.020 165 R HN 0.479 nan 8.270 nan 0.000 0.475 166 L N 2.736 123.951 121.223 -0.014 0.000 2.042 166 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 166 L C 1.558 178.469 176.870 0.069 0.000 1.076 166 L CA 2.164 57.025 54.840 0.034 0.000 0.749 166 L CB -0.519 41.527 42.059 -0.022 0.000 0.893 166 L HN 0.831 nan 8.230 nan 0.000 0.432 167 D N -1.353 119.075 120.400 0.045 0.000 2.219 167 D HA -0.223 4.417 4.640 -0.000 0.000 0.205 167 D C 1.711 178.084 176.300 0.122 0.000 0.970 167 D CA 1.488 55.515 54.000 0.045 0.000 0.851 167 D CB -0.473 40.320 40.800 -0.012 0.000 0.943 167 D HN 0.566 nan 8.370 nan 0.000 0.488 168 E N 0.549 120.870 120.200 0.202 0.000 2.046 168 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 168 E C 2.269 179.081 176.600 0.352 0.000 0.982 168 E CA 1.018 57.629 56.400 0.352 0.000 0.800 168 E CB -0.167 29.798 29.700 0.442 0.000 0.756 168 E HN 0.383 nan 8.360 nan 0.000 0.449 169 A N 1.223 124.202 122.820 0.266 0.000 1.972 169 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 169 A C 2.048 179.762 177.584 0.216 0.000 1.169 169 A CA 1.148 53.333 52.037 0.246 0.000 0.635 169 A CB -0.210 18.935 19.000 0.242 0.000 0.810 169 A HN 0.123 nan 8.150 nan 0.000 0.446 170 M N -0.243 119.469 119.600 0.188 0.000 2.595 170 M HA 0.049 4.529 4.480 -0.000 0.000 0.248 170 M C 0.664 177.062 176.300 0.163 0.000 1.119 170 M CA 0.274 55.673 55.300 0.166 0.000 1.079 170 M CB -1.076 31.574 32.600 0.083 0.000 1.472 170 M HN 0.457 nan 8.290 nan 0.000 0.501 171 H N 3.570 122.706 119.070 0.110 0.000 2.928 171 H HA 0.035 4.591 4.556 -0.000 0.000 0.338 171 H C -1.543 173.862 175.328 0.128 0.000 1.047 171 H CA -0.721 55.353 56.048 0.043 0.000 1.435 171 H CB 1.184 30.918 29.762 -0.047 0.000 1.428 171 H HN 0.002 nan 8.280 nan 0.000 0.590 172 P HA -0.210 nan 4.420 nan 0.000 0.217 172 P C 1.680 179.131 177.300 0.253 0.000 1.148 172 P CA 0.655 63.869 63.100 0.191 0.000 0.828 172 P CB 0.381 32.113 31.700 0.054 0.000 0.783 173 L N -0.065 121.412 121.223 0.423 0.000 2.217 173 L HA 0.032 4.372 4.340 -0.000 0.000 0.211 173 L C 1.360 178.232 176.870 0.003 0.000 1.107 173 L CA 1.335 56.231 54.840 0.093 0.000 0.783 173 L CB -1.552 40.498 42.059 -0.014 0.000 0.919 173 L HN 0.034 nan 8.230 nan 0.000 0.442 174 T N 0.729 115.377 114.554 0.157 0.000 2.832 174 T HA 0.430 4.779 4.350 -0.000 0.000 0.296 174 T C -0.429 174.197 174.700 -0.123 0.000 0.968 174 T CA -0.529 61.562 62.100 -0.015 0.000 1.107 174 T CB 0.124 69.024 68.868 0.053 0.000 0.916 174 T HN 0.249 nan 8.240 nan 0.000 0.517 175 L N 3.304 124.386 121.223 -0.235 0.000 2.409 175 L HA 0.640 4.979 4.340 -0.000 0.000 0.262 175 L C -0.528 176.053 176.870 -0.481 0.000 0.992 175 L CA -1.307 53.324 54.840 -0.349 0.000 0.817 175 L CB 2.174 44.039 42.059 -0.325 0.000 1.350 175 L HN 0.476 nan 8.230 nan 0.000 0.411 176 M N 3.033 122.220 119.600 -0.689 0.000 2.220 176 M HA 0.213 4.692 4.480 -0.000 0.000 0.343 176 M C -0.362 175.522 176.300 -0.693 0.000 1.470 176 M CA 0.304 55.144 55.300 -0.766 0.000 1.161 176 M CB 0.318 32.169 32.600 -1.249 0.000 1.737 176 M HN 0.687 nan 8.290 nan 0.000 0.464 177 T N 3.554 117.815 114.554 -0.489 0.000 2.799 177 T HA 0.421 4.771 4.350 -0.000 0.000 0.286 177 T C 1.266 175.826 174.700 -0.232 0.000 0.973 177 T CA -0.642 61.236 62.100 -0.370 0.000 1.035 177 T CB 1.260 69.836 68.868 -0.487 0.000 0.932 177 T HN 0.610 nan 8.240 nan 0.000 0.469 178 V N -0.046 119.792 119.914 -0.127 0.000 3.451 178 V HA 0.664 4.784 4.120 -0.000 0.000 0.288 178 V C 0.592 176.671 176.094 -0.025 0.000 1.502 178 V CA 0.092 62.353 62.300 -0.066 0.000 1.026 178 V CB 0.101 31.922 31.823 -0.003 0.000 0.840 178 V HN 0.921 nan 8.190 nan 0.000 0.437 179 G N -0.621 108.173 108.800 -0.011 0.000 2.733 179 G HA2 0.596 4.556 3.960 -0.000 0.000 0.297 179 G HA3 0.596 4.556 3.960 -0.000 0.000 0.297 179 G C -2.071 172.850 174.900 0.035 0.000 1.422 179 G CA -0.253 44.850 45.100 0.005 0.000 0.942 179 G HN 0.612 nan 8.290 nan 0.000 0.510 180 V N 1.461 121.395 119.914 0.033 0.000 2.789 180 V HA 0.648 4.768 4.120 -0.000 0.000 0.311 180 V C -0.573 175.508 176.094 -0.021 0.000 1.073 180 V CA -0.606 61.664 62.300 -0.050 0.000 0.921 180 V CB 1.280 33.074 31.823 -0.049 0.000 1.009 180 V HN 1.102 nan 8.190 nan 0.000 0.426 181 Y N 5.282 125.493 120.300 -0.148 0.000 3.001 181 Y HA -0.145 4.405 4.550 -0.000 0.000 0.187 181 Y C 1.480 177.365 175.900 -0.025 0.000 1.462 181 Y CA 1.758 59.806 58.100 -0.088 0.000 0.936 181 Y CB -0.997 37.417 38.460 -0.077 0.000 1.337 181 Y HN 1.581 nan 8.280 nan 0.000 0.428 182 G N -0.342 108.502 108.800 0.073 0.000 2.322 182 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.264 182 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.264 182 G C 0.524 175.539 174.900 0.193 0.000 0.992 182 G CA 1.142 46.373 45.100 0.218 0.000 0.624 182 G HN 0.663 nan 8.290 nan 0.000 0.543 183 K N -0.264 120.201 120.400 0.109 0.000 2.409 183 K HA 0.845 5.164 4.320 -0.000 0.000 0.252 183 K C 0.404 177.043 176.600 0.066 0.000 1.036 183 K CA -0.523 55.825 56.287 0.102 0.000 0.871 183 K CB 1.255 33.813 32.500 0.097 0.000 1.374 183 K HN 0.882 nan 8.250 nan 0.000 0.459 184 A N 1.023 123.885 122.820 0.070 0.000 2.577 184 A HA 0.114 4.434 4.320 -0.000 0.000 0.233 184 A C 0.195 177.807 177.584 0.047 0.000 1.076 184 A CA -0.122 51.947 52.037 0.054 0.000 0.767 184 A CB -0.296 18.745 19.000 0.069 0.000 1.017 184 A HN 0.566 nan 8.150 nan 0.000 0.511 185 L N 2.446 123.688 121.223 0.033 0.000 2.380 185 L HA 0.269 4.609 4.340 -0.000 0.000 0.273 185 L C -1.698 175.193 176.870 0.034 0.000 1.138 185 L CA -1.502 53.363 54.840 0.042 0.000 0.832 185 L CB 0.673 42.746 42.059 0.022 0.000 1.124 185 L HN 0.551 nan 8.230 nan 0.000 0.454 186 P HA 0.161 nan 4.420 nan 0.000 0.279 186 P C -2.178 175.137 177.300 0.026 0.000 1.239 186 P CA -1.739 61.376 63.100 0.024 0.000 0.789 186 P CB 0.655 32.370 31.700 0.026 0.000 0.933 187 P HA -0.249 nan 4.420 nan 0.000 0.217 187 P C 1.158 178.518 177.300 0.101 0.000 1.151 187 P CA 1.895 64.997 63.100 0.004 0.000 0.849 187 P CB 0.007 31.639 31.700 -0.114 0.000 0.787 188 Q N 0.334 120.156 119.800 0.036 0.000 2.197 188 Q HA -0.171 4.169 4.340 -0.000 0.000 0.207 188 Q C 1.431 177.596 176.000 0.274 0.000 0.984 188 Q CA 1.742 57.646 55.803 0.169 0.000 0.869 188 Q CB -1.329 27.454 28.738 0.074 0.000 0.906 188 Q HN 0.451 nan 8.270 nan 0.000 0.426 189 N N -0.532 118.259 118.700 0.152 0.000 2.362 189 N HA 0.249 4.988 4.740 -0.000 0.000 0.204 189 N C -0.066 175.428 175.510 -0.027 0.000 1.166 189 N CA 0.546 53.654 53.050 0.097 0.000 0.831 189 N CB 0.883 39.478 38.487 0.180 0.000 1.008 189 N HN 0.363 nan 8.380 nan 0.000 0.472 190 G N -0.347 108.469 108.800 0.027 0.000 2.171 190 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.238 190 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.238 190 G C 0.238 175.115 174.900 -0.037 0.000 1.039 190 G CA -0.025 45.053 45.100 -0.037 0.000 0.759 190 G HN 0.557 nan 8.290 nan 0.000 0.501 191 A N 0.394 123.203 122.820 -0.018 0.000 2.448 191 A HA 0.683 5.003 4.320 -0.000 0.000 0.239 191 A C 0.114 177.482 177.584 -0.360 0.000 1.080 191 A CA -0.171 51.782 52.037 -0.139 0.000 0.779 191 A CB 0.585 19.541 19.000 -0.074 0.000 1.026 191 A HN 0.228 nan 8.150 nan 0.000 0.499 192 P HA 0.072 nan 4.420 nan 0.000 0.230 192 P C -0.177 176.926 177.300 -0.328 0.000 1.168 192 P CA 0.746 63.587 63.100 -0.432 0.000 0.793 192 P CB 0.018 31.407 31.700 -0.519 0.000 0.851 193 V N 0.235 119.941 119.914 -0.347 0.000 2.656 193 V HA 0.646 4.766 4.120 -0.000 0.000 0.307 193 V C -0.110 175.892 176.094 -0.154 0.000 1.051 193 V CA -0.872 61.322 62.300 -0.176 0.000 0.893 193 V CB 2.679 34.477 31.823 -0.041 0.000 0.999 193 V HN -0.009 nan 8.190 nan 0.000 0.426 194 R N 3.214 123.586 120.500 -0.213 0.000 2.584 194 R HA 0.539 4.879 4.340 -0.000 0.000 0.276 194 R C -2.113 173.960 176.300 -0.379 0.000 1.046 194 R CA -0.710 55.224 56.100 -0.276 0.000 0.906 194 R CB 2.380 32.492 30.300 -0.313 0.000 1.215 194 R HN 0.737 nan 8.270 nan 0.000 0.449 195 L N 4.281 125.265 121.223 -0.399 0.000 2.395 195 L HA 0.497 4.837 4.340 -0.000 0.000 0.269 195 L C -0.744 175.782 176.870 -0.573 0.000 1.133 195 L CA -0.039 54.507 54.840 -0.491 0.000 0.812 195 L CB 0.701 42.389 42.059 -0.617 0.000 1.125 195 L HN 0.503 nan 8.230 nan 0.000 0.452 196 I N 5.489 125.707 120.570 -0.587 0.000 2.534 196 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 196 I C -1.065 174.720 176.117 -0.554 0.000 1.077 196 I CA -0.412 60.511 61.300 -0.627 0.000 1.051 196 I CB 2.052 39.577 38.000 -0.791 0.000 1.234 196 I HN 0.291 nan 8.210 nan 0.000 0.425 197 V N 8.299 127.843 119.914 -0.616 0.000 2.465 197 V HA 0.215 4.334 4.120 -0.000 0.000 0.263 197 V C -1.406 174.218 176.094 -0.784 0.000 0.981 197 V CA -0.943 60.883 62.300 -0.791 0.000 0.838 197 V CB 1.229 32.478 31.823 -0.957 0.000 1.068 197 V HN 0.545 nan 8.190 nan 0.000 0.458 198 P HA -0.203 nan 4.420 nan 0.000 0.218 198 P C 1.313 178.464 177.300 -0.247 0.000 1.152 198 P CA 2.022 64.772 63.100 -0.584 0.000 0.857 198 P CB 0.103 31.020 31.700 -1.305 0.000 0.787 199 W N 0.264 121.347 121.300 -0.363 0.000 3.256 199 W HA 0.320 4.980 4.660 -0.000 0.000 0.269 199 W C 0.377 176.798 176.519 -0.162 0.000 1.310 199 W CA -0.424 56.867 57.345 -0.090 0.000 1.673 199 W CB -0.383 29.045 29.460 -0.053 0.000 1.115 199 W HN -0.204 nan 8.180 nan 0.000 0.686 200 K N 0.015 120.012 120.400 -0.671 0.000 2.280 200 K HA 0.323 4.643 4.320 -0.000 0.000 0.234 200 K C -0.952 175.246 176.600 -0.671 0.000 1.028 200 K CA -1.235 54.617 56.287 -0.726 0.000 0.882 200 K CB 1.266 33.250 32.500 -0.859 0.000 1.194 200 K HN -0.168 nan 8.250 nan 0.000 0.458 201 Y N -0.324 119.631 120.300 -0.575 0.000 2.357 201 Y HA -0.039 4.511 4.550 -0.000 0.000 0.340 201 Y C 1.880 177.312 175.900 -0.779 0.000 1.260 201 Y CA 0.112 57.827 58.100 -0.642 0.000 1.425 201 Y CB 0.514 38.554 38.460 -0.700 0.000 1.326 201 Y HN 0.893 nan 8.280 nan 0.000 0.580 202 G N 1.745 110.316 108.800 -0.382 0.000 2.475 202 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.220 202 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.220 202 G C 1.301 176.015 174.900 -0.310 0.000 1.125 202 G CA 1.159 46.051 45.100 -0.347 0.000 0.755 202 G HN 0.782 nan 8.290 nan 0.000 0.565 203 F N 0.722 120.547 119.950 -0.207 0.000 2.408 203 F HA 0.209 4.736 4.527 -0.000 0.000 0.300 203 F C 2.152 177.940 175.800 -0.020 0.000 1.090 203 F CA 0.849 58.792 58.000 -0.096 0.000 1.427 203 F CB -0.262 38.617 39.000 -0.203 0.000 1.070 203 F HN -0.084 nan 8.300 nan 0.000 0.549 204 K N 1.303 121.478 120.400 -0.374 0.000 2.217 204 K HA 0.086 4.406 4.320 -0.000 0.000 0.202 204 K C 1.392 177.785 176.600 -0.346 0.000 1.051 204 K CA 0.852 56.949 56.287 -0.317 0.000 0.952 204 K CB -0.873 31.303 32.500 -0.541 0.000 0.736 204 K HN 0.379 nan 8.250 nan 0.000 0.453 205 G N 2.664 111.236 108.800 -0.381 0.000 2.916 205 G HA2 0.126 4.086 3.960 -0.000 0.000 0.280 205 G HA3 0.126 4.086 3.960 -0.000 0.000 0.280 205 G C 0.070 174.742 174.900 -0.379 0.000 0.758 205 G CA -0.386 44.453 45.100 -0.434 0.000 1.993 205 G HN 0.217 nan 8.290 nan 0.000 0.564 206 I N 0.778 121.142 120.570 -0.343 0.000 2.815 206 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 206 I C 0.447 176.373 176.117 -0.318 0.000 1.209 206 I CA 0.035 61.169 61.300 -0.277 0.000 1.431 206 I CB 0.542 38.503 38.000 -0.065 0.000 1.351 206 I HN 0.229 nan 8.210 nan 0.000 0.585 207 K N 4.544 124.715 120.400 -0.382 0.000 2.106 207 K HA 0.321 4.641 4.320 -0.000 0.000 0.246 207 K C 0.163 176.739 176.600 -0.040 0.000 0.987 207 K CA -0.478 55.609 56.287 -0.333 0.000 0.904 207 K CB 1.315 33.367 32.500 -0.748 0.000 1.071 207 K HN 0.724 nan 8.250 nan 0.000 0.453 208 S N 0.863 116.581 115.700 0.030 0.000 3.247 208 S HA -0.189 4.281 4.470 -0.000 0.000 0.341 208 S C 0.057 174.913 174.600 0.427 0.000 0.924 208 S CA 0.185 58.515 58.200 0.216 0.000 1.323 208 S CB -1.633 61.815 63.200 0.412 0.000 0.918 208 S HN 0.396 nan 8.310 nan 0.000 0.523 209 I N 0.967 121.734 120.570 0.329 0.000 2.471 209 I HA 0.139 4.308 4.170 -0.000 0.000 0.286 209 I C 1.247 177.680 176.117 0.527 0.000 1.079 209 I CA 0.136 61.659 61.300 0.372 0.000 1.398 209 I CB 1.082 39.251 38.000 0.282 0.000 1.403 209 I HN 0.317 nan 8.210 nan 0.000 0.530 210 V N 4.705 124.831 119.914 0.353 0.000 3.605 210 V HA 0.197 4.317 4.120 -0.000 0.000 0.284 210 V C 0.345 176.501 176.094 0.103 0.000 1.386 210 V CA 0.556 62.945 62.300 0.148 0.000 1.053 210 V CB 0.674 32.466 31.823 -0.053 0.000 0.857 210 V HN 0.786 nan 8.190 nan 0.000 0.436 211 S N 0.065 115.855 115.700 0.149 0.000 2.562 211 S HA 0.623 5.093 4.470 -0.000 0.000 0.274 211 S C -1.305 173.338 174.600 0.072 0.000 1.160 211 S CA -0.540 57.715 58.200 0.092 0.000 0.933 211 S CB 1.547 64.783 63.200 0.060 0.000 1.100 211 S HN 0.175 nan 8.310 nan 0.000 0.468 212 I N 3.982 124.552 120.570 0.001 0.000 2.448 212 I HA 0.444 4.614 4.170 -0.000 0.000 0.281 212 I C -0.467 175.568 176.117 -0.135 0.000 1.027 212 I CA -0.505 60.703 61.300 -0.153 0.000 1.111 212 I CB 1.753 39.666 38.000 -0.145 0.000 1.236 212 I HN 0.534 nan 8.210 nan 0.000 0.452 213 K N 7.151 127.458 120.400 -0.154 0.000 2.292 213 K HA 0.560 4.879 4.320 -0.000 0.000 0.257 213 K C -1.233 175.315 176.600 -0.086 0.000 0.940 213 K CA -0.644 55.593 56.287 -0.084 0.000 0.811 213 K CB 1.556 34.031 32.500 -0.041 0.000 1.120 213 K HN 0.484 nan 8.250 nan 0.000 0.428 214 L N 4.670 125.866 121.223 -0.046 0.000 2.290 214 L HA 0.308 4.648 4.340 -0.000 0.000 0.284 214 L C 0.463 177.346 176.870 0.021 0.000 1.078 214 L CA -0.259 54.575 54.840 -0.011 0.000 0.815 214 L CB 0.932 42.990 42.059 -0.002 0.000 1.162 214 L HN 0.906 nan 8.230 nan 0.000 0.435 215 T N -0.127 114.465 114.554 0.063 0.000 2.926 215 T HA 0.482 4.832 4.350 -0.000 0.000 0.289 215 T C 0.916 175.687 174.700 0.118 0.000 1.054 215 T CA -0.866 61.276 62.100 0.070 0.000 1.015 215 T CB 2.258 71.156 68.868 0.050 0.000 1.167 215 T HN 0.502 nan 8.240 nan 0.000 0.526 216 R N -0.097 120.456 120.500 0.089 0.000 2.140 216 R HA 0.176 4.516 4.340 -0.000 0.000 0.213 216 R C 0.454 176.853 176.300 0.165 0.000 1.059 216 R CA 0.579 56.743 56.100 0.107 0.000 1.000 216 R CB 0.195 30.529 30.300 0.056 0.000 0.910 216 R HN 0.660 nan 8.270 nan 0.000 0.455 217 E N 0.824 121.074 120.200 0.083 0.000 2.264 217 E HA 0.188 4.538 4.350 -0.000 0.000 0.260 217 E C -0.795 175.556 176.600 -0.415 0.000 0.961 217 E CA -1.099 55.274 56.400 -0.045 0.000 0.834 217 E CB 1.326 30.970 29.700 -0.093 0.000 1.230 217 E HN -0.112 nan 8.360 nan 0.000 0.412 218 R N 2.453 122.397 120.500 -0.928 0.000 2.446 218 R HA 0.080 4.419 4.340 -0.000 0.000 0.314 218 R C -1.979 173.949 176.300 -0.620 0.000 1.003 218 R CA -0.547 54.697 56.100 -1.428 0.000 1.018 218 R CB 0.038 29.634 30.300 -1.172 0.000 0.945 218 R HN 0.234 nan 8.270 nan 0.000 0.419 219 P HA 0.264 nan 4.420 nan 0.000 0.278 219 P C -2.651 174.610 177.300 -0.065 0.000 1.266 219 P CA -1.518 61.502 63.100 -0.134 0.000 0.807 219 P CB 0.563 32.258 31.700 -0.008 0.000 1.094 220 P HA 0.166 nan 4.420 nan 0.000 0.275 220 P C -0.614 176.695 177.300 0.015 0.000 1.228 220 P CA 0.161 63.244 63.100 -0.029 0.000 0.786 220 P CB 0.465 32.128 31.700 -0.061 0.000 0.927 221 T N 1.728 116.290 114.554 0.013 0.000 2.807 221 T HA 0.208 4.558 4.350 -0.000 0.000 0.279 221 T C 1.454 176.059 174.700 -0.158 0.000 0.993 221 T CA -0.123 61.971 62.100 -0.009 0.000 0.970 221 T CB 1.020 69.948 68.868 0.100 0.000 0.950 221 T HN 0.299 nan 8.240 nan 0.000 0.441 222 T N 2.086 116.431 114.554 -0.348 0.000 2.635 222 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 222 T C 1.398 175.741 174.700 -0.594 0.000 1.040 222 T CA 1.610 63.347 62.100 -0.605 0.000 1.156 222 T CB -0.212 67.964 68.868 -1.154 0.000 0.863 222 T HN 0.694 nan 8.240 nan 0.000 0.430 223 W N 1.535 122.592 121.300 -0.405 0.000 2.699 223 W HA 0.097 4.757 4.660 -0.000 0.000 0.249 223 W C 2.278 178.684 176.519 -0.189 0.000 1.280 223 W CA 0.193 57.316 57.345 -0.370 0.000 1.345 223 W CB -0.265 28.730 29.460 -0.776 0.000 1.128 223 W HN 0.331 nan 8.180 nan 0.000 0.642 224 N N -0.099 118.598 118.700 -0.004 0.000 2.220 224 N HA -0.123 4.617 4.740 -0.000 0.000 0.182 224 N C 1.580 177.071 175.510 -0.031 0.000 1.023 224 N CA 1.194 54.262 53.050 0.029 0.000 0.856 224 N CB -0.434 38.081 38.487 0.048 0.000 0.997 224 N HN -0.121 nan 8.380 nan 0.000 0.429 225 L N 0.726 121.888 121.223 -0.102 0.000 2.079 225 L HA 0.033 4.373 4.340 -0.000 0.000 0.210 225 L C 2.273 179.062 176.870 -0.135 0.000 1.081 225 L CA 1.798 56.561 54.840 -0.128 0.000 0.752 225 L CB -1.114 40.838 42.059 -0.178 0.000 0.896 225 L HN 0.346 nan 8.230 nan 0.000 0.433 226 A N -1.556 121.153 122.820 -0.186 0.000 2.072 226 A HA 0.463 4.783 4.320 -0.000 0.000 0.216 226 A C 1.369 178.947 177.584 -0.010 0.000 1.156 226 A CA 0.932 52.869 52.037 -0.166 0.000 0.701 226 A CB -0.299 18.460 19.000 -0.402 0.000 0.816 226 A HN 0.301 nan 8.150 nan 0.000 0.458 227 A N -0.888 121.965 122.820 0.054 0.000 3.474 227 A HA 0.576 4.896 4.320 -0.000 0.000 0.251 227 A C -1.795 175.744 177.584 -0.074 0.000 1.062 227 A CA -0.565 51.485 52.037 0.022 0.000 0.945 227 A CB 0.128 19.193 19.000 0.108 0.000 1.296 227 A HN 0.073 nan 8.150 nan 0.000 0.592 228 P HA -0.243 nan 4.420 nan 0.000 0.218 228 P C 0.983 178.217 177.300 -0.110 0.000 1.150 228 P CA 1.984 65.045 63.100 -0.065 0.000 0.841 228 P CB 0.160 31.827 31.700 -0.055 0.000 0.784 229 D N -1.033 119.271 120.400 -0.160 0.000 2.323 229 D HA -0.102 4.538 4.640 -0.000 0.000 0.209 229 D C 1.396 177.487 176.300 -0.348 0.000 0.973 229 D CA 0.938 54.815 54.000 -0.206 0.000 0.874 229 D CB -0.443 40.246 40.800 -0.185 0.000 0.930 229 D HN 0.292 nan 8.370 nan 0.000 0.521 230 E N -1.113 118.774 120.200 -0.521 0.000 2.290 230 E HA 0.069 4.419 4.350 -0.000 0.000 0.199 230 E C -0.315 175.770 176.600 -0.859 0.000 0.912 230 E CA 0.112 55.954 56.400 -0.930 0.000 0.924 230 E CB 0.454 29.302 29.700 -1.419 0.000 0.901 230 E HN 0.191 nan 8.360 nan 0.000 0.487 231 Y N 0.389 120.592 120.300 -0.162 0.000 2.341 231 Y HA 0.572 5.121 4.550 -0.000 0.000 0.338 231 Y C 0.645 176.532 175.900 -0.021 0.000 0.965 231 Y CA -1.080 56.931 58.100 -0.149 0.000 1.108 231 Y CB 1.644 39.808 38.460 -0.492 0.000 1.180 231 Y HN -0.111 nan 8.280 nan 0.000 0.458 232 G N 1.089 110.053 108.800 0.273 0.000 2.583 232 G HA2 0.230 4.190 3.960 -0.000 0.000 0.280 232 G HA3 0.230 4.190 3.960 -0.000 0.000 0.280 232 G C -0.121 174.956 174.900 0.295 0.000 1.376 232 G CA -0.468 44.781 45.100 0.248 0.000 1.043 232 G HN 0.634 nan 8.290 nan 0.000 0.538 233 F N -1.421 118.580 119.950 0.085 0.000 2.387 233 F HA 0.199 4.726 4.527 -0.000 0.000 0.294 233 F C 2.099 177.847 175.800 -0.086 0.000 1.093 233 F CA 0.880 58.855 58.000 -0.042 0.000 1.420 233 F CB 0.250 39.112 39.000 -0.230 0.000 1.086 233 F HN 0.341 nan 8.300 nan 0.000 0.531 234 Y N 0.892 121.304 120.300 0.186 0.000 2.269 234 Y HA 0.308 4.858 4.550 -0.000 0.000 0.294 234 Y C 1.953 177.816 175.900 -0.062 0.000 1.120 234 Y CA 0.635 58.761 58.100 0.042 0.000 1.159 234 Y CB -1.056 37.486 38.460 0.138 0.000 1.024 234 Y HN 0.061 nan 8.280 nan 0.000 0.532 235 A N 1.084 124.034 122.820 0.218 0.000 2.665 235 A HA -0.260 4.060 4.320 -0.000 0.000 0.301 235 A C -0.217 177.296 177.584 -0.118 0.000 1.509 235 A CA 0.521 52.678 52.037 0.198 0.000 0.789 235 A CB -2.370 16.713 19.000 0.138 0.000 1.024 235 A HN 0.437 nan 8.150 nan 0.000 0.460 236 N N -0.260 118.388 118.700 -0.086 0.000 2.497 236 N HA 0.313 5.053 4.740 -0.000 0.000 0.268 236 N C 0.247 175.505 175.510 -0.419 0.000 1.171 236 N CA -0.054 52.898 53.050 -0.164 0.000 0.948 236 N CB 1.027 39.522 38.487 0.014 0.000 1.069 236 N HN 0.255 nan 8.380 nan 0.000 0.460 237 V N 3.473 123.016 119.914 -0.619 0.000 2.452 237 V HA -0.061 4.059 4.120 -0.000 0.000 0.286 237 V C 0.634 176.520 176.094 -0.348 0.000 0.995 237 V CA 0.413 62.257 62.300 -0.760 0.000 1.116 237 V CB -0.777 30.777 31.823 -0.448 0.000 0.954 237 V HN 0.600 nan 8.190 nan 0.000 0.473 238 N N 7.669 126.267 118.700 -0.171 0.000 2.500 238 N HA 0.340 5.079 4.740 -0.000 0.000 0.291 238 N C -1.815 173.645 175.510 -0.082 0.000 1.092 238 N CA -1.560 51.396 53.050 -0.156 0.000 0.890 238 N CB 3.108 41.508 38.487 -0.144 0.000 1.466 238 N HN 0.209 nan 8.380 nan 0.000 0.507 239 P HA -0.046 nan 4.420 nan 0.000 0.226 239 P C 0.445 177.534 177.300 -0.351 0.000 1.153 239 P CA 0.942 63.847 63.100 -0.324 0.000 0.777 239 P CB 0.216 31.611 31.700 -0.508 0.000 0.794 240 Y N 0.109 120.408 120.300 -0.001 0.000 2.517 240 Y HA 0.103 4.653 4.550 -0.000 0.000 0.281 240 Y C 1.585 177.491 175.900 0.010 0.000 1.125 240 Y CA -0.124 57.976 58.100 -0.001 0.000 1.283 240 Y CB -0.432 38.013 38.460 -0.024 0.000 1.042 240 Y HN -0.211 nan 8.280 nan 0.000 0.547 241 V N 0.264 120.252 119.914 0.124 0.000 2.347 241 V HA 0.447 4.567 4.120 -0.000 0.000 0.280 241 V C -0.837 175.304 176.094 0.078 0.000 1.021 241 V CA -0.996 61.360 62.300 0.092 0.000 0.847 241 V CB 0.630 32.504 31.823 0.084 0.000 0.990 241 V HN 0.063 nan 8.190 nan 0.000 0.444 242 D N 4.191 124.619 120.400 0.047 0.000 2.411 242 D HA 0.296 4.936 4.640 -0.000 0.000 0.251 242 D C -0.121 176.153 176.300 -0.044 0.000 1.201 242 D CA -0.125 53.892 54.000 0.028 0.000 0.996 242 D CB 0.335 41.146 40.800 0.019 0.000 1.101 242 D HN 0.811 nan 8.370 nan 0.000 0.504 243 H N 0.083 118.991 119.070 -0.271 0.000 2.479 243 H HA 0.192 4.747 4.556 -0.000 0.000 0.335 243 H C -1.910 173.117 175.328 -0.501 0.000 1.142 243 H CA -2.188 53.549 56.048 -0.519 0.000 1.234 243 H CB 1.683 30.820 29.762 -1.042 0.000 1.503 243 H HN 0.089 nan 8.280 nan 0.000 0.510 244 P HA -0.167 nan 4.420 nan 0.000 0.218 244 P C 0.842 178.003 177.300 -0.232 0.000 1.154 244 P CA 1.901 64.724 63.100 -0.463 0.000 0.872 244 P CB 0.213 31.566 31.700 -0.579 0.000 0.790 245 R N -3.064 117.355 120.500 -0.136 0.000 2.334 245 R HA 0.142 4.482 4.340 -0.000 0.000 0.216 245 R C -0.214 176.209 176.300 0.205 0.000 0.905 245 R CA 0.124 56.240 56.100 0.026 0.000 1.064 245 R CB 0.090 30.450 30.300 0.101 0.000 1.046 245 R HN 0.377 nan 8.270 nan 0.000 0.508 246 W N -2.803 118.598 121.300 0.167 0.000 3.161 246 W HA 0.353 5.013 4.660 -0.000 0.000 0.314 246 W C -1.077 175.477 176.519 0.059 0.000 1.245 246 W CA -1.221 56.161 57.345 0.062 0.000 1.191 246 W CB 0.143 29.598 29.460 -0.009 0.000 1.392 246 W HN -0.328 nan 8.180 nan 0.000 0.568 247 S N 0.855 116.758 115.700 0.338 0.000 2.576 247 S HA 0.149 4.619 4.470 -0.000 0.000 0.276 247 S C 0.465 175.249 174.600 0.306 0.000 1.339 247 S CA 0.066 58.401 58.200 0.226 0.000 1.039 247 S CB 0.906 64.194 63.200 0.147 0.000 0.902 247 S HN 0.560 nan 8.310 nan 0.000 0.516 248 Q N 2.428 122.351 119.800 0.205 0.000 2.219 248 Q HA 0.261 4.601 4.340 -0.000 0.000 0.209 248 Q C 1.695 177.748 176.000 0.089 0.000 0.854 248 Q CA 0.323 56.244 55.803 0.197 0.000 0.960 248 Q CB 0.346 29.201 28.738 0.194 0.000 1.116 248 Q HN 0.803 nan 8.270 nan 0.000 0.500 249 A N 0.714 123.567 122.820 0.055 0.000 1.930 249 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 249 A C 1.441 179.021 177.584 -0.005 0.000 1.175 249 A CA 1.683 53.713 52.037 -0.012 0.000 0.627 249 A CB 0.033 19.036 19.000 0.004 0.000 0.815 249 A HN 0.259 nan 8.150 nan 0.000 0.443 250 T N -0.668 113.904 114.554 0.030 0.000 2.916 250 T HA 0.546 4.896 4.350 -0.000 0.000 0.292 250 T C -1.131 173.592 174.700 0.038 0.000 1.055 250 T CA -0.333 61.783 62.100 0.027 0.000 1.009 250 T CB 1.445 70.329 68.868 0.027 0.000 1.118 250 T HN 0.515 nan 8.240 nan 0.000 0.497 251 E N 1.965 122.193 120.200 0.046 0.000 2.367 251 E HA 0.518 4.868 4.350 -0.000 0.000 0.273 251 E C -1.120 175.542 176.600 0.103 0.000 0.903 251 E CA -1.253 55.188 56.400 0.068 0.000 0.764 251 E CB 1.778 31.528 29.700 0.084 0.000 1.252 251 E HN 0.439 nan 8.360 nan 0.000 0.446 252 R N 1.492 122.068 120.500 0.127 0.000 2.235 252 R HA 0.222 4.562 4.340 -0.000 0.000 0.338 252 R C -1.036 175.387 176.300 0.205 0.000 1.087 252 R CA -0.445 55.735 56.100 0.134 0.000 0.948 252 R CB 0.156 30.517 30.300 0.101 0.000 1.099 252 R HN 0.393 nan 8.270 nan 0.000 0.483 253 F N 5.150 125.132 119.950 0.052 0.000 2.467 253 F HA 0.216 4.743 4.527 -0.000 0.000 0.362 253 F C -0.075 175.734 175.800 0.013 0.000 1.090 253 F CA -0.901 57.133 58.000 0.056 0.000 1.202 253 F CB 0.552 39.571 39.000 0.032 0.000 1.113 253 F HN 0.317 nan 8.300 nan 0.000 0.541 254 I N 7.453 127.524 120.570 -0.831 0.000 2.278 254 I HA 0.219 4.388 4.170 -0.000 0.000 0.296 254 I C 0.842 176.282 176.117 -1.129 0.000 1.121 254 I CA 0.013 60.846 61.300 -0.780 0.000 1.267 254 I CB -0.489 37.182 38.000 -0.549 0.000 1.447 254 I HN 0.744 nan 8.210 nan 0.000 0.509 255 G N 5.090 113.438 108.800 -0.754 0.000 3.271 255 G HA2 0.420 4.379 3.960 -0.000 0.000 0.174 255 G HA3 0.420 4.379 3.960 -0.000 0.000 0.174 255 G C -0.275 174.499 174.900 -0.210 0.000 1.385 255 G CA -0.160 44.705 45.100 -0.391 0.000 0.979 255 G HN 0.541 nan 8.290 nan 0.000 0.610 256 S N -0.815 114.829 115.700 -0.093 0.000 2.489 256 S HA 0.673 5.143 4.470 -0.000 0.000 0.291 256 S C 0.337 174.885 174.600 -0.085 0.000 1.151 256 S CA 0.308 58.457 58.200 -0.085 0.000 1.082 256 S CB 0.997 64.172 63.200 -0.042 0.000 1.019 256 S HN 2.369 nan 8.310 nan 0.000 0.492 264 R N 1.533 122.067 120.500 0.058 0.000 2.438 264 R HA 0.283 4.623 4.340 -0.000 0.000 0.287 264 R C 0.388 176.719 176.300 0.052 0.000 1.077 264 R CA 0.210 56.343 56.100 0.054 0.000 1.034 264 R CB 0.934 31.254 30.300 0.033 0.000 0.993 264 R HN 0.441 nan 8.270 nan 0.000 0.459 265 Q N 2.374 122.205 119.800 0.052 0.000 2.418 265 Q HA 0.546 4.885 4.340 -0.000 0.000 0.282 265 Q C -2.878 173.129 176.000 0.012 0.000 1.044 265 Q CA -2.115 53.702 55.803 0.023 0.000 0.813 265 Q CB 2.989 31.730 28.738 0.006 0.000 1.428 265 Q HN 0.228 nan 8.270 nan 0.000 0.402 266 P HA 0.066 nan 4.420 nan 0.000 0.275 266 P C -0.629 176.652 177.300 -0.030 0.000 1.228 266 P CA 0.013 63.102 63.100 -0.020 0.000 0.786 266 P CB 0.976 32.660 31.700 -0.028 0.000 0.927 267 T N 2.930 117.460 114.554 -0.040 0.000 2.856 267 T HA 0.369 4.719 4.350 -0.000 0.000 0.292 267 T C 0.459 175.104 174.700 -0.092 0.000 0.980 267 T CA -0.244 61.829 62.100 -0.045 0.000 1.091 267 T CB 0.137 68.990 68.868 -0.025 0.000 0.936 267 T HN 0.200 nan 8.240 nan 0.000 0.503 268 L N 2.703 123.880 121.223 -0.078 0.000 2.343 268 L HA 0.470 4.809 4.340 -0.000 0.000 0.275 268 L C 0.085 176.901 176.870 -0.091 0.000 1.056 268 L CA -1.204 53.585 54.840 -0.084 0.000 0.804 268 L CB 0.824 42.839 42.059 -0.072 0.000 1.203 268 L HN 0.421 nan 8.230 nan 0.000 0.440 269 L N 3.452 124.628 121.223 -0.079 0.000 2.534 269 L HA 0.094 4.433 4.340 -0.000 0.000 0.271 269 L C -0.219 176.668 176.870 0.029 0.000 1.178 269 L CA 0.631 55.403 54.840 -0.113 0.000 0.907 269 L CB -0.740 41.302 42.059 -0.027 0.000 1.164 269 L HN 0.480 nan 8.230 nan 0.000 0.482 270 F N 3.544 123.501 119.950 0.012 0.000 3.018 270 F HA -0.275 4.252 4.527 -0.000 0.000 0.287 270 F C 1.317 177.182 175.800 0.109 0.000 0.813 270 F CA 0.857 58.905 58.000 0.080 0.000 1.209 270 F CB -2.347 36.722 39.000 0.114 0.000 1.321 270 F HN 0.877 nan 8.300 nan 0.000 0.477 271 N N -0.145 118.623 118.700 0.114 0.000 2.714 271 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 271 N C 0.998 176.462 175.510 -0.078 0.000 1.117 271 N CA 2.051 55.136 53.050 0.059 0.000 0.719 271 N CB -1.128 37.443 38.487 0.139 0.000 1.081 271 N HN 1.659 nan 8.380 nan 0.000 0.557 272 G N -2.193 106.548 108.800 -0.098 0.000 2.132 272 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.234 272 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.234 272 G C 0.147 174.763 174.900 -0.474 0.000 0.989 272 G CA 0.348 45.267 45.100 -0.300 0.000 0.676 272 G HN 0.519 nan 8.290 nan 0.000 0.522 273 Y N -0.476 119.896 120.300 0.121 0.000 2.716 273 Y HA 0.559 5.109 4.550 -0.000 0.000 0.260 273 Y C 2.204 178.090 175.900 -0.024 0.000 1.141 273 Y CA 0.383 58.513 58.100 0.050 0.000 1.168 273 Y CB 0.144 38.611 38.460 0.011 0.000 1.189 273 Y HN 0.303 nan 8.280 nan 0.000 0.549 274 A N 0.282 123.209 122.820 0.179 0.000 1.892 274 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 274 A C 1.847 179.435 177.584 0.007 0.000 1.188 274 A CA 2.531 54.678 52.037 0.182 0.000 0.631 274 A CB -0.401 18.778 19.000 0.299 0.000 0.822 274 A HN 0.364 nan 8.150 nan 0.000 0.447 275 D N -0.587 119.836 120.400 0.037 0.000 2.117 275 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 275 D C 2.059 178.347 176.300 -0.019 0.000 0.987 275 D CA 1.678 55.686 54.000 0.014 0.000 0.829 275 D CB -0.397 40.423 40.800 0.034 0.000 0.961 275 D HN 0.599 nan 8.370 nan 0.000 0.460 276 Q N -0.569 119.230 119.800 -0.001 0.000 2.432 276 Q HA 0.086 4.426 4.340 -0.000 0.000 0.205 276 Q C 1.709 177.625 176.000 -0.139 0.000 0.945 276 Q CA 0.272 56.082 55.803 0.012 0.000 0.924 276 Q CB 0.597 29.421 28.738 0.142 0.000 1.016 276 Q HN 0.119 nan 8.270 nan 0.000 0.503 277 V N -1.096 118.582 119.914 -0.394 0.000 3.473 277 V HA 0.197 4.317 4.120 -0.000 0.000 0.253 277 V C 1.714 177.389 176.094 -0.699 0.000 1.340 277 V CA 0.778 62.618 62.300 -0.765 0.000 1.103 277 V CB 0.187 31.220 31.823 -1.315 0.000 0.881 277 V HN 0.266 nan 8.190 nan 0.000 0.451 278 A N 0.109 122.601 122.820 -0.546 0.000 1.971 278 A HA -0.328 3.992 4.320 -0.000 0.000 0.222 278 A C 2.435 179.910 177.584 -0.181 0.000 1.182 278 A CA 2.562 54.431 52.037 -0.281 0.000 0.649 278 A CB -0.878 18.108 19.000 -0.022 0.000 0.818 278 A HN 0.516 nan 8.150 nan 0.000 0.458 279 S N -0.016 115.561 115.700 -0.205 0.000 2.381 279 S HA -0.224 4.246 4.470 -0.000 0.000 0.230 279 S C 1.746 176.213 174.600 -0.223 0.000 1.052 279 S CA 1.916 60.014 58.200 -0.171 0.000 1.068 279 S CB -0.718 62.388 63.200 -0.157 0.000 0.918 279 S HN 0.887 nan 8.310 nan 0.000 0.448 280 L N -2.348 118.627 121.223 -0.413 0.000 2.627 280 L HA 0.301 4.641 4.340 -0.000 0.000 0.233 280 L C 0.854 177.357 176.870 -0.612 0.000 1.144 280 L CA 0.513 55.035 54.840 -0.530 0.000 0.892 280 L CB -0.471 41.203 42.059 -0.641 0.000 1.039 280 L HN 0.249 nan 8.230 nan 0.000 0.442 281 Y N -0.874 119.379 120.300 -0.079 0.000 2.448 281 Y HA 0.345 4.895 4.550 -0.000 0.000 0.257 281 Y C 1.091 176.991 175.900 -0.000 0.000 1.089 281 Y CA -1.123 56.957 58.100 -0.034 0.000 1.245 281 Y CB 0.228 38.708 38.460 0.033 0.000 1.282 281 Y HN 0.046 nan 8.280 nan 0.000 0.529 282 R N 1.032 121.597 120.500 0.108 0.000 2.538 282 R HA 0.238 4.578 4.340 -0.000 0.000 0.282 282 R C 1.208 177.541 176.300 0.055 0.000 1.009 282 R CA 1.352 57.501 56.100 0.081 0.000 1.063 282 R CB -0.116 30.207 30.300 0.039 0.000 0.945 282 R HN 0.612 nan 8.270 nan 0.000 0.414 283 G N 3.194 112.027 108.800 0.055 0.000 2.155 283 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 283 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 283 G C -0.008 174.916 174.900 0.041 0.000 0.983 283 G CA 0.304 45.427 45.100 0.038 0.000 0.676 283 G HN 0.453 nan 8.290 nan 0.000 0.528 284 L N -0.519 120.737 121.223 0.055 0.000 2.322 284 L HA 0.678 5.018 4.340 -0.000 0.000 0.269 284 L C 0.192 177.089 176.870 0.046 0.000 1.012 284 L CA -1.200 53.671 54.840 0.051 0.000 0.815 284 L CB 1.323 43.417 42.059 0.059 0.000 1.295 284 L HN -0.004 nan 8.230 nan 0.000 0.438 285 D N 0.000 120.428 120.400 0.047 0.000 6.856 285 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 285 D CA 0.000 54.030 54.000 0.050 0.000 0.868 285 D CB 0.000 40.832 40.800 0.053 0.000 0.688 285 D HN 0.000 nan 8.370 nan 0.000 0.683