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_B 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 SLYRGLDL 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 0.000 177.661 177.584 0.128 0.000 1.274 19 A CA 0.000 52.103 52.037 0.110 0.000 0.836 19 A CB 0.000 19.054 19.000 0.090 0.000 0.831 20 L N -0.871 120.466 121.223 0.188 0.000 2.341 20 L HA 0.935 5.275 4.340 -0.000 0.000 0.254 20 L C -0.247 176.810 176.870 0.312 0.000 1.040 20 L CA -0.865 54.102 54.840 0.211 0.000 0.837 20 L CB 0.954 43.126 42.059 0.188 0.000 1.425 20 L HN 0.595 nan 8.230 nan 0.000 0.414 21 E N 0.674 121.008 120.200 0.224 0.000 2.319 21 E HA 0.745 5.094 4.350 -0.000 0.000 0.268 21 E C -1.390 175.392 176.600 0.303 0.000 1.050 21 E CA -0.280 56.197 56.400 0.128 0.000 0.878 21 E CB 1.413 31.141 29.700 0.047 0.000 1.066 21 E HN 0.551 nan 8.360 nan 0.000 0.406 22 F N -1.829 118.154 119.950 0.055 0.000 2.793 22 F HA 0.357 4.884 4.527 -0.000 0.000 0.316 22 F C -0.617 175.222 175.800 0.064 0.000 1.147 22 F CA -1.220 56.820 58.000 0.066 0.000 0.930 22 F CB 0.315 39.357 39.000 0.070 0.000 1.277 22 F HN 0.395 nan 8.300 nan 0.000 0.443 23 S N 0.418 116.268 115.700 0.249 0.000 2.646 23 S HA 0.680 5.149 4.470 -0.000 0.000 0.273 23 S C -0.697 174.065 174.600 0.270 0.000 1.168 23 S CA -0.896 57.396 58.200 0.154 0.000 1.013 23 S CB 1.344 64.628 63.200 0.140 0.000 1.098 23 S HN 0.725 nan 8.310 nan 0.000 0.544 24 K N 1.065 121.574 120.400 0.183 0.000 3.098 24 K HA 0.308 4.628 4.320 -0.000 0.000 0.170 24 K C -2.966 173.720 176.600 0.144 0.000 1.106 24 K CA -1.252 55.156 56.287 0.201 0.000 0.864 24 K CB 0.938 33.535 32.500 0.162 0.000 1.047 24 K HN 0.413 nan 8.250 nan 0.000 0.609 25 P HA -0.148 nan 4.420 nan 0.000 0.263 25 P C 0.753 178.030 177.300 -0.039 0.000 1.168 25 P CA 0.294 63.427 63.100 0.055 0.000 0.759 25 P CB 0.812 32.569 31.700 0.096 0.000 0.782 26 A N 4.263 127.029 122.820 -0.089 0.000 1.873 26 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 26 A C 2.178 179.659 177.584 -0.172 0.000 1.193 26 A CA 2.350 54.329 52.037 -0.097 0.000 0.629 26 A CB -1.626 17.319 19.000 -0.092 0.000 0.826 26 A HN 0.586 nan 8.150 nan 0.000 0.447 27 A N -1.540 121.044 122.820 -0.395 0.000 1.978 27 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 27 A C 1.839 179.179 177.584 -0.407 0.000 1.170 27 A CA 1.258 52.946 52.037 -0.582 0.000 0.636 27 A CB -0.911 17.448 19.000 -1.067 0.000 0.810 27 A HN 0.815 nan 8.150 nan 0.000 0.448 28 W N -1.171 120.194 121.300 0.109 0.000 3.353 28 W HA 0.389 5.048 4.660 -0.000 0.000 0.304 28 W C 0.742 177.305 176.519 0.073 0.000 1.273 28 W CA -0.627 56.781 57.345 0.106 0.000 1.773 28 W CB 0.287 29.771 29.460 0.039 0.000 1.095 28 W HN 0.196 nan 8.180 nan 0.000 0.676 29 Q N 2.071 121.987 119.800 0.193 0.000 2.312 29 Q HA 0.303 4.643 4.340 -0.000 0.000 0.263 29 Q C -0.322 175.745 176.000 0.111 0.000 0.995 29 Q CA -0.284 55.601 55.803 0.137 0.000 0.853 29 Q CB 1.142 29.935 28.738 0.091 0.000 1.300 29 Q HN 0.217 nan 8.270 nan 0.000 0.448 30 N N 0.135 118.896 118.700 0.102 0.000 3.364 30 N HA 0.379 5.118 4.740 -0.000 0.000 0.294 30 N C -1.153 174.392 175.510 0.059 0.000 1.562 30 N CA -0.770 52.327 53.050 0.079 0.000 0.862 30 N CB 0.544 39.091 38.487 0.101 0.000 1.691 30 N HN 0.303 nan 8.380 nan 0.000 0.572 31 N N -0.444 118.282 118.700 0.043 0.000 2.538 31 N HA 0.281 5.021 4.740 -0.000 0.000 0.291 31 N C -0.931 174.592 175.510 0.022 0.000 1.323 31 N CA -0.098 52.971 53.050 0.031 0.000 0.934 31 N CB 0.116 38.615 38.487 0.020 0.000 1.255 31 N HN 0.438 nan 8.380 nan 0.000 0.509 32 L N 2.255 123.496 121.223 0.029 0.000 2.305 32 L HA 0.320 4.659 4.340 -0.000 0.000 0.281 32 L C -1.703 175.185 176.870 0.030 0.000 1.085 32 L CA -1.573 53.272 54.840 0.009 0.000 0.813 32 L CB 0.726 42.795 42.059 0.018 0.000 1.157 32 L HN -0.114 nan 8.230 nan 0.000 0.436 33 P HA 0.008 nan 4.420 nan 0.000 0.260 33 P C -0.457 176.961 177.300 0.198 0.000 1.185 33 P CA 0.189 63.339 63.100 0.083 0.000 0.763 33 P CB 0.340 32.069 31.700 0.050 0.000 0.776 34 L N 2.940 124.270 121.223 0.177 0.000 2.453 34 L HA 0.198 4.538 4.340 -0.000 0.000 0.261 34 L C 1.121 178.115 176.870 0.206 0.000 1.179 34 L CA 0.083 55.033 54.840 0.183 0.000 0.813 34 L CB 0.059 42.211 42.059 0.155 0.000 1.110 34 L HN 0.297 nan 8.230 nan 0.000 0.466 35 T N 2.992 117.627 114.554 0.135 0.000 2.728 35 T HA 0.241 4.591 4.350 -0.000 0.000 0.296 35 T C -2.273 172.490 174.700 0.106 0.000 0.940 35 T CA -1.052 61.061 62.100 0.021 0.000 1.013 35 T CB 0.920 69.757 68.868 -0.052 0.000 0.912 35 T HN 0.380 nan 8.240 nan 0.000 0.484 36 P HA 0.009 nan 4.420 nan 0.000 0.260 36 P C 0.806 178.099 177.300 -0.012 0.000 1.172 36 P CA 0.029 63.123 63.100 -0.009 0.000 0.760 36 P CB 0.511 32.169 31.700 -0.070 0.000 0.773 37 A N 4.419 127.123 122.820 -0.194 0.000 1.954 37 A HA -0.295 4.025 4.320 -0.000 0.000 0.222 37 A C 1.922 179.459 177.584 -0.080 0.000 1.199 37 A CA 2.315 54.225 52.037 -0.213 0.000 0.657 37 A CB -1.193 17.373 19.000 -0.724 0.000 0.823 37 A HN 0.458 nan 8.150 nan 0.000 0.463 38 D N -0.611 119.722 120.400 -0.112 0.000 2.133 38 D HA -0.161 4.478 4.640 -0.000 0.000 0.192 38 D C 2.037 178.310 176.300 -0.045 0.000 1.001 38 D CA 1.817 55.772 54.000 -0.076 0.000 0.844 38 D CB -0.195 40.554 40.800 -0.085 0.000 0.944 38 D HN 0.612 nan 8.370 nan 0.000 0.447 39 K N -0.065 120.302 120.400 -0.055 0.000 2.044 39 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 39 K C 2.200 178.806 176.600 0.009 0.000 1.049 39 K CA 0.299 56.555 56.287 -0.053 0.000 0.945 39 K CB -0.122 32.290 32.500 -0.148 0.000 0.724 39 K HN -0.057 nan 8.250 nan 0.000 0.440 40 V N 1.407 121.335 119.914 0.024 0.000 2.439 40 V HA -0.247 3.873 4.120 -0.000 0.000 0.253 40 V C 1.387 177.529 176.094 0.080 0.000 1.074 40 V CA 1.884 64.215 62.300 0.052 0.000 1.076 40 V CB -0.289 31.555 31.823 0.035 0.000 0.664 40 V HN 0.235 nan 8.190 nan 0.000 0.461 41 S N -1.127 114.610 115.700 0.062 0.000 2.663 41 S HA 0.376 4.846 4.470 -0.000 0.000 0.243 41 S C 1.329 175.953 174.600 0.040 0.000 1.009 41 S CA 0.441 58.678 58.200 0.062 0.000 0.988 41 S CB 1.130 64.359 63.200 0.048 0.000 0.896 41 S HN 0.638 nan 8.310 nan 0.000 0.502 42 G N -0.175 108.650 108.800 0.041 0.000 2.801 42 G HA2 0.183 4.143 3.960 -0.000 0.000 0.213 42 G HA3 0.183 4.143 3.960 -0.000 0.000 0.213 42 G C -0.218 174.719 174.900 0.062 0.000 1.052 42 G CA -0.101 45.017 45.100 0.030 0.000 0.868 42 G HN 0.464 nan 8.290 nan 0.000 0.589 43 Y N 2.334 122.572 120.300 -0.104 0.000 2.712 43 Y HA 0.553 5.102 4.550 -0.000 0.000 0.328 43 Y C -0.699 175.121 175.900 -0.134 0.000 0.995 43 Y CA -1.061 56.925 58.100 -0.190 0.000 1.283 43 Y CB 0.269 38.527 38.460 -0.336 0.000 1.092 43 Y HN 0.122 nan 8.280 nan 0.000 0.519 44 N N 2.550 121.155 118.700 -0.159 0.000 2.509 44 N HA 0.429 5.169 4.740 -0.000 0.000 0.280 44 N C -1.844 173.708 175.510 0.070 0.000 1.306 44 N CA -1.166 51.895 53.050 0.017 0.000 0.782 44 N CB 0.986 39.561 38.487 0.147 0.000 1.493 44 N HN 0.312 nan 8.380 nan 0.000 0.498 45 N N 0.919 119.756 118.700 0.229 0.000 2.479 45 N HA 0.379 5.119 4.740 -0.000 0.000 0.261 45 N C -1.701 174.046 175.510 0.395 0.000 0.979 45 N CA -0.163 53.087 53.050 0.332 0.000 0.930 45 N CB 0.784 39.447 38.487 0.293 0.000 1.172 45 N HN 0.564 nan 8.380 nan 0.000 0.499 46 F N 3.068 123.235 119.950 0.361 0.000 3.159 46 F HA 0.111 4.638 4.527 0.001 0.000 0.394 46 F C -0.036 176.036 175.800 0.453 0.000 1.214 46 F CA -0.644 57.565 58.000 0.349 0.000 1.241 46 F CB 0.394 39.598 39.000 0.340 0.000 2.238 46 F HN 0.343 nan 8.300 nan 0.000 0.658 47 Y N 1.047 121.644 120.300 0.494 0.000 2.283 47 Y HA -0.246 4.304 4.550 -0.000 0.000 0.285 47 Y C 1.915 177.903 175.900 0.146 0.000 1.176 47 Y CA 1.555 59.858 58.100 0.338 0.000 1.229 47 Y CB -0.535 38.182 38.460 0.429 0.000 0.975 47 Y HN 0.502 nan 8.280 nan 0.000 0.537 48 E N -1.233 119.091 120.200 0.205 0.000 2.331 48 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 48 E C 0.826 176.946 176.600 -0.800 0.000 1.008 48 E CA 1.103 57.212 56.400 -0.486 0.000 0.843 48 E CB -0.395 28.913 29.700 -0.654 0.000 0.761 48 E HN 0.471 nan 8.360 nan 0.000 0.507 49 F N -0.744 119.082 119.950 -0.205 0.000 2.698 49 F HA 0.419 4.945 4.527 -0.001 0.000 0.304 49 F C 0.664 176.390 175.800 -0.124 0.000 1.108 49 F CA 0.035 57.905 58.000 -0.216 0.000 1.263 49 F CB 1.180 39.995 39.000 -0.308 0.000 1.013 49 F HN -0.032 nan 8.300 nan 0.000 0.532 50 G N 0.107 108.902 108.800 -0.008 0.000 2.576 50 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 50 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 50 G C 0.170 174.961 174.900 -0.182 0.000 1.242 50 G CA -0.918 44.124 45.100 -0.097 0.000 0.819 50 G HN 0.107 nan 8.290 nan 0.000 0.655 51 L N 0.076 121.078 121.223 -0.368 0.000 2.156 51 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 51 L C 1.046 177.783 176.870 -0.223 0.000 1.095 51 L CA 0.679 55.211 54.840 -0.514 0.000 0.770 51 L CB -0.394 41.330 42.059 -0.558 0.000 0.914 51 L HN 0.491 nan 8.230 nan 0.000 0.439 52 D N 0.669 120.986 120.400 -0.138 0.000 2.341 52 D HA 0.035 4.675 4.640 -0.000 0.000 0.245 52 D C 0.963 177.211 176.300 -0.087 0.000 1.106 52 D CA -0.213 53.734 54.000 -0.089 0.000 0.905 52 D CB 1.097 41.861 40.800 -0.060 0.000 1.202 52 D HN -0.078 nan 8.370 nan 0.000 0.426 53 K N 1.044 121.342 120.400 -0.169 0.000 2.286 53 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 53 K C 1.378 177.888 176.600 -0.151 0.000 1.045 53 K CA 0.713 56.818 56.287 -0.305 0.000 0.935 53 K CB -0.077 32.009 32.500 -0.690 0.000 0.737 53 K HN 0.443 nan 8.250 nan 0.000 0.460 54 A N 0.871 123.645 122.820 -0.077 0.000 2.115 54 A HA -0.033 4.287 4.320 -0.000 0.000 0.211 54 A C 1.467 179.036 177.584 -0.024 0.000 1.169 54 A CA 0.484 52.499 52.037 -0.036 0.000 0.787 54 A CB 0.082 19.068 19.000 -0.023 0.000 0.858 54 A HN 0.079 nan 8.150 nan 0.000 0.474 55 D N 0.807 121.196 120.400 -0.018 0.000 2.123 55 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 55 D C -0.426 175.878 176.300 0.007 0.000 0.992 55 D CA 1.797 55.797 54.000 -0.001 0.000 0.833 55 D CB -1.245 39.556 40.800 0.003 0.000 0.954 55 D HN 0.371 nan 8.370 nan 0.000 0.455 56 P HA -0.120 nan 4.420 nan 0.000 0.214 56 P C 1.299 178.511 177.300 -0.147 0.000 1.162 56 P CA 1.836 64.926 63.100 -0.016 0.000 0.879 56 P CB -0.015 31.790 31.700 0.176 0.000 0.786 57 A N 0.493 123.274 122.820 -0.064 0.000 1.978 57 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 57 A C 2.424 179.949 177.584 -0.099 0.000 1.170 57 A CA 2.226 54.217 52.037 -0.076 0.000 0.636 57 A CB -1.496 17.484 19.000 -0.033 0.000 0.810 57 A HN 0.281 nan 8.150 nan 0.000 0.448 58 A N -1.090 121.681 122.820 -0.083 0.000 2.169 58 A HA 0.053 4.372 4.320 -0.000 0.000 0.212 58 A C 1.540 179.070 177.584 -0.091 0.000 1.153 58 A CA 1.085 53.080 52.037 -0.071 0.000 0.756 58 A CB -0.115 18.860 19.000 -0.040 0.000 0.813 58 A HN 0.549 nan 8.150 nan 0.000 0.471 59 N N -1.107 117.502 118.700 -0.151 0.000 2.211 59 N HA 0.129 4.869 4.740 -0.000 0.000 0.216 59 N C 1.488 176.755 175.510 -0.406 0.000 1.240 59 N CA 0.807 53.769 53.050 -0.146 0.000 0.895 59 N CB 0.100 38.606 38.487 0.032 0.000 1.102 59 N HN 0.319 nan 8.380 nan 0.000 0.498 60 A N 1.105 123.431 122.820 -0.823 0.000 2.131 60 A HA 0.025 4.345 4.320 -0.000 0.000 0.220 60 A C 2.225 179.509 177.584 -0.499 0.000 1.158 60 A CA 1.719 52.991 52.037 -1.274 0.000 0.665 60 A CB -1.027 17.371 19.000 -1.004 0.000 0.795 60 A HN 0.291 nan 8.150 nan 0.000 0.460 61 G N 0.436 109.070 108.800 -0.277 0.000 2.475 61 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 61 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 61 G C 1.788 176.647 174.900 -0.068 0.000 1.125 61 G CA 1.562 46.583 45.100 -0.132 0.000 0.755 61 G HN 0.925 nan 8.290 nan 0.000 0.565 62 S N -0.644 115.031 115.700 -0.042 0.000 2.547 62 S HA 0.179 4.648 4.470 -0.000 0.000 0.235 62 S C 0.986 175.630 174.600 0.074 0.000 0.980 62 S CA -0.139 58.078 58.200 0.028 0.000 0.941 62 S CB -0.086 63.149 63.200 0.059 0.000 0.763 62 S HN 0.222 nan 8.310 nan 0.000 0.532 63 L N 2.176 123.452 121.223 0.087 0.000 2.281 63 L HA 0.343 4.683 4.340 -0.000 0.000 0.285 63 L C -0.415 176.535 176.870 0.134 0.000 1.074 63 L CA -0.359 54.577 54.840 0.160 0.000 0.817 63 L CB 0.889 43.100 42.059 0.253 0.000 1.168 63 L HN 0.157 nan 8.230 nan 0.000 0.434 64 K N 2.991 123.489 120.400 0.163 0.000 2.250 64 K HA 0.098 4.417 4.320 -0.000 0.000 0.285 64 K C 0.900 177.671 176.600 0.285 0.000 1.097 64 K CA -0.086 56.298 56.287 0.162 0.000 0.913 64 K CB 0.579 33.156 32.500 0.128 0.000 1.179 64 K HN 0.623 nan 8.250 nan 0.000 0.462 65 T N -1.256 113.422 114.554 0.207 0.000 3.163 65 T HA 0.035 4.385 4.350 -0.000 0.000 0.252 65 T C -0.036 174.840 174.700 0.293 0.000 1.056 65 T CA -0.256 61.974 62.100 0.216 0.000 0.947 65 T CB -0.001 68.847 68.868 -0.033 0.000 1.016 65 T HN 0.344 nan 8.240 nan 0.000 0.554 66 D N 1.935 122.445 120.400 0.183 0.000 2.738 66 D HA 0.323 4.962 4.640 -0.000 0.000 0.218 66 D C -2.519 173.802 176.300 0.034 0.000 1.345 66 D CA -1.216 52.776 54.000 -0.013 0.000 0.943 66 D CB 2.119 42.612 40.800 -0.511 0.000 1.514 66 D HN 0.105 nan 8.370 nan 0.000 0.585 67 P HA 0.241 nan 4.420 nan 0.000 0.271 67 P C -0.604 176.922 177.300 0.378 0.000 1.244 67 P CA -0.530 62.679 63.100 0.182 0.000 0.793 67 P CB 1.000 32.770 31.700 0.118 0.000 0.984 68 W N -1.031 120.360 121.300 0.153 0.000 3.118 68 W HA 0.328 4.988 4.660 -0.001 0.000 0.328 68 W C -1.721 174.873 176.519 0.125 0.000 1.239 68 W CA -0.494 56.943 57.345 0.153 0.000 1.176 68 W CB 2.572 32.157 29.460 0.208 0.000 1.433 68 W HN 0.237 nan 8.180 nan 0.000 0.562 69 T N 4.542 118.882 114.554 -0.356 0.000 3.078 69 T HA 0.278 4.628 4.350 -0.000 0.000 0.328 69 T C -0.820 173.807 174.700 -0.123 0.000 0.987 69 T CA -0.446 61.574 62.100 -0.133 0.000 1.049 69 T CB 0.661 69.444 68.868 -0.141 0.000 1.011 69 T HN 0.289 nan 8.240 nan 0.000 0.463 70 L N 3.718 125.021 121.223 0.133 0.000 2.257 70 L HA 0.530 4.870 4.340 -0.000 0.000 0.290 70 L C -0.013 176.927 176.870 0.117 0.000 1.044 70 L CA -0.545 54.407 54.840 0.186 0.000 0.810 70 L CB 0.739 42.983 42.059 0.308 0.000 1.193 70 L HN 0.430 nan 8.230 nan 0.000 0.425 71 K N 5.733 126.177 120.400 0.073 0.000 2.265 71 K HA 0.418 4.737 4.320 -0.000 0.000 0.267 71 K C -0.822 175.807 176.600 0.048 0.000 0.994 71 K CA -0.759 55.559 56.287 0.052 0.000 0.860 71 K CB 1.062 33.574 32.500 0.021 0.000 1.099 71 K HN 0.453 nan 8.250 nan 0.000 0.448 72 I N 4.320 124.921 120.570 0.052 0.000 2.291 72 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 72 I C 0.529 176.658 176.117 0.019 0.000 1.050 72 I CA -0.079 61.241 61.300 0.034 0.000 1.245 72 I CB -0.048 37.986 38.000 0.056 0.000 1.405 72 I HN 0.662 nan 8.210 nan 0.000 0.478 73 S N 4.001 119.701 115.700 0.001 0.000 2.971 73 S HA 0.978 5.448 4.470 -0.000 0.000 0.320 73 S C 0.335 174.932 174.600 -0.006 0.000 1.111 73 S CA -0.104 58.097 58.200 0.001 0.000 0.870 73 S CB 1.743 64.944 63.200 0.001 0.000 1.331 73 S HN 1.142 nan 8.310 nan 0.000 0.635 74 G N 0.945 109.743 108.800 -0.003 0.000 2.512 74 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 74 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 74 G C -0.289 174.614 174.900 0.005 0.000 1.199 74 G CA 0.318 45.417 45.100 -0.002 0.000 0.941 74 G HN 1.033 nan 8.290 nan 0.000 0.569 75 E N 0.324 120.529 120.200 0.008 0.000 2.778 75 E HA 0.453 4.802 4.350 -0.000 0.000 0.318 75 E C 0.026 176.634 176.600 0.013 0.000 1.309 75 E CA 0.338 56.745 56.400 0.013 0.000 1.419 75 E CB -0.383 29.329 29.700 0.019 0.000 1.150 75 E HN 0.708 nan 8.360 nan 0.000 0.492 76 V N 1.141 121.062 119.914 0.013 0.000 2.925 76 V HA 0.506 4.625 4.120 -0.000 0.000 0.311 76 V C 0.771 176.876 176.094 0.018 0.000 1.104 76 V CA -0.161 62.149 62.300 0.017 0.000 0.954 76 V CB 1.931 33.764 31.823 0.018 0.000 1.022 76 V HN 0.406 nan 8.190 nan 0.000 0.427 77 A N 3.066 125.898 122.820 0.020 0.000 1.943 77 A HA 0.178 4.498 4.320 -0.000 0.000 0.213 77 A C 0.983 178.579 177.584 0.021 0.000 1.181 77 A CA 0.778 52.826 52.037 0.019 0.000 0.653 77 A CB 0.081 19.092 19.000 0.019 0.000 0.833 77 A HN 0.690 nan 8.150 nan 0.000 0.451 78 K N 1.395 121.811 120.400 0.026 0.000 2.533 78 K HA 0.258 4.578 4.320 -0.000 0.000 0.207 78 K C -2.935 173.685 176.600 0.033 0.000 1.052 78 K CA -1.932 54.372 56.287 0.029 0.000 1.030 78 K CB 1.148 33.667 32.500 0.032 0.000 1.522 78 K HN 0.234 nan 8.250 nan 0.000 0.543 79 P HA -0.022 nan 4.420 nan 0.000 0.265 79 P C -0.315 177.006 177.300 0.036 0.000 1.222 79 P CA 0.145 63.263 63.100 0.030 0.000 0.767 79 P CB 0.487 32.199 31.700 0.021 0.000 0.801 80 L N 1.193 122.445 121.223 0.049 0.000 2.341 80 L HA 0.968 5.307 4.340 -0.000 0.000 0.267 80 L C 0.081 176.988 176.870 0.061 0.000 1.022 80 L CA -0.877 53.996 54.840 0.055 0.000 0.844 80 L CB 1.420 43.522 42.059 0.072 0.000 1.436 80 L HN 0.237 nan 8.230 nan 0.000 0.483 81 T N 0.374 114.969 114.554 0.067 0.000 3.295 81 T HA 0.603 4.953 4.350 -0.000 0.000 0.331 81 T C -1.532 173.222 174.700 0.090 0.000 1.142 81 T CA -0.328 61.816 62.100 0.073 0.000 1.078 81 T CB 1.098 69.995 68.868 0.049 0.000 1.150 81 T HN 0.433 nan 8.240 nan 0.000 0.465 82 L N 5.085 126.383 121.223 0.126 0.000 2.325 82 L HA 0.631 4.970 4.340 -0.000 0.000 0.278 82 L C 0.137 177.108 176.870 0.169 0.000 1.023 82 L CA -0.393 54.536 54.840 0.148 0.000 0.811 82 L CB 1.824 44.006 42.059 0.204 0.000 1.249 82 L HN 0.810 nan 8.230 nan 0.000 0.431 83 D N -1.191 119.304 120.400 0.157 0.000 2.440 83 D HA 0.170 4.810 4.640 -0.000 0.000 0.258 83 D C 1.038 177.487 176.300 0.248 0.000 1.092 83 D CA -0.377 53.741 54.000 0.197 0.000 1.016 83 D CB 0.327 41.218 40.800 0.152 0.000 1.141 83 D HN 0.584 nan 8.370 nan 0.000 0.552 84 H N -0.526 118.680 119.070 0.227 0.000 2.292 84 H HA -0.214 4.342 4.556 -0.000 0.000 0.292 84 H C 0.979 176.388 175.328 0.135 0.000 1.100 84 H CA 2.560 58.732 56.048 0.207 0.000 1.238 84 H CB 0.062 29.934 29.762 0.185 0.000 1.355 84 H HN 0.445 nan 8.280 nan 0.000 0.484 85 D N -0.256 120.254 120.400 0.183 0.000 2.144 85 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 85 D C 1.549 177.870 176.300 0.036 0.000 0.984 85 D CA 1.229 55.291 54.000 0.104 0.000 0.834 85 D CB -0.138 40.741 40.800 0.131 0.000 0.955 85 D HN 0.540 nan 8.370 nan 0.000 0.465 86 D N 1.029 121.462 120.400 0.054 0.000 2.158 86 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 86 D C 2.407 178.742 176.300 0.057 0.000 0.995 86 D CA 0.385 54.406 54.000 0.035 0.000 0.846 86 D CB -0.353 40.487 40.800 0.068 0.000 0.941 86 D HN 0.290 nan 8.370 nan 0.000 0.456 87 L N 0.496 121.765 121.223 0.077 0.000 2.043 87 L HA -0.206 4.133 4.340 -0.000 0.000 0.212 87 L C 2.354 179.314 176.870 0.149 0.000 1.075 87 L CA 1.831 56.754 54.840 0.139 0.000 0.752 87 L CB -0.864 41.197 42.059 0.004 0.000 0.891 87 L HN 0.153 nan 8.230 nan 0.000 0.432 88 T N -3.786 110.797 114.554 0.048 0.000 3.014 88 T HA 0.105 4.455 4.350 -0.000 0.000 0.250 88 T C 1.846 176.578 174.700 0.053 0.000 1.060 88 T CA -0.040 62.101 62.100 0.069 0.000 1.040 88 T CB 0.223 69.115 68.868 0.039 0.000 0.971 88 T HN 0.255 nan 8.240 nan 0.000 0.497 89 R N 0.099 120.606 120.500 0.013 0.000 2.167 89 R HA 0.367 4.707 4.340 -0.000 0.000 0.201 89 R C 2.522 178.756 176.300 -0.109 0.000 1.024 89 R CA -0.341 55.746 56.100 -0.022 0.000 1.053 89 R CB 0.000 30.293 30.300 -0.013 0.000 0.987 89 R HN -0.037 nan 8.270 nan 0.000 0.493 90 R N 0.628 121.019 120.500 -0.182 0.000 2.105 90 R HA 0.007 4.347 4.340 -0.000 0.000 0.239 90 R C -0.225 175.616 176.300 -0.765 0.000 1.135 90 R CA 1.377 57.200 56.100 -0.463 0.000 0.967 90 R CB 0.011 29.995 30.300 -0.527 0.000 0.861 90 R HN 0.002 nan 8.270 nan 0.000 0.442 91 F N 0.298 120.032 119.950 -0.360 0.000 2.577 91 F HA 0.421 4.947 4.527 -0.001 0.000 0.318 91 F C -1.905 173.784 175.800 -0.185 0.000 1.065 91 F CA -2.868 54.906 58.000 -0.378 0.000 0.929 91 F CB 1.563 40.068 39.000 -0.825 0.000 1.237 91 F HN -0.116 nan 8.300 nan 0.000 0.468 92 P HA 0.132 nan 4.420 nan 0.000 0.271 92 P C -0.804 176.613 177.300 0.195 0.000 1.233 92 P CA -0.121 63.056 63.100 0.129 0.000 0.764 92 P CB 0.750 32.520 31.700 0.117 0.000 0.825 93 L N 3.967 125.315 121.223 0.209 0.000 2.426 93 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 93 L C 1.140 178.166 176.870 0.260 0.000 1.169 93 L CA 0.688 55.675 54.840 0.244 0.000 0.836 93 L CB -0.308 41.895 42.059 0.240 0.000 1.112 93 L HN 0.431 nan 8.230 nan 0.000 0.465 94 E N 1.505 121.825 120.200 0.200 0.000 2.293 94 E HA 0.369 4.718 4.350 -0.000 0.000 0.270 94 E C -1.187 175.458 176.600 0.076 0.000 0.879 94 E CA -0.825 55.703 56.400 0.213 0.000 0.756 94 E CB 2.359 32.191 29.700 0.219 0.000 1.208 94 E HN 0.475 nan 8.360 nan 0.000 0.428 95 E N 2.762 123.047 120.200 0.142 0.000 2.227 95 E HA 0.263 4.613 4.350 -0.000 0.000 0.282 95 E C -0.879 175.726 176.600 0.009 0.000 1.015 95 E CA -0.438 55.936 56.400 -0.043 0.000 0.823 95 E CB 0.774 30.514 29.700 0.067 0.000 1.081 95 E HN 0.344 nan 8.360 nan 0.000 0.396 96 R N 4.353 124.754 120.500 -0.166 0.000 2.575 96 R HA 0.426 4.765 4.340 -0.000 0.000 0.293 96 R C -0.608 175.517 176.300 -0.293 0.000 0.983 96 R CA -0.713 55.221 56.100 -0.277 0.000 0.887 96 R CB 1.565 31.316 30.300 -0.915 0.000 1.184 96 R HN 0.539 nan 8.270 nan 0.000 0.445 97 I N 4.173 124.707 120.570 -0.060 0.000 2.282 97 I HA 0.258 4.427 4.170 -0.000 0.000 0.290 97 I C -0.469 175.799 176.117 0.252 0.000 1.090 97 I CA -0.206 61.100 61.300 0.011 0.000 1.231 97 I CB 0.203 38.237 38.000 0.057 0.000 1.434 97 I HN 0.419 nan 8.210 nan 0.000 0.487 98 Y N 5.364 125.763 120.300 0.165 0.000 2.457 98 Y HA 0.522 5.071 4.550 -0.000 0.000 0.333 98 Y C 0.535 176.583 175.900 0.248 0.000 1.119 98 Y CA -1.448 56.824 58.100 0.285 0.000 1.143 98 Y CB 1.659 40.292 38.460 0.287 0.000 1.230 98 Y HN 0.472 nan 8.280 nan 0.000 0.469 99 R N 2.262 123.050 120.500 0.479 0.000 2.404 99 R HA 0.466 4.806 4.340 -0.000 0.000 0.291 99 R C -0.895 175.582 176.300 0.296 0.000 1.025 99 R CA -0.765 55.522 56.100 0.310 0.000 0.991 99 R CB 1.161 31.588 30.300 0.211 0.000 1.053 99 R HN 0.465 nan 8.270 nan 0.000 0.479 100 M N 3.175 122.921 119.600 0.242 0.000 2.043 100 M HA 0.246 4.726 4.480 -0.000 0.000 0.322 100 M C -1.228 175.098 176.300 0.043 0.000 0.962 100 M CA -1.126 54.280 55.300 0.177 0.000 0.927 100 M CB 1.202 33.980 32.600 0.296 0.000 1.466 100 M HN 0.713 nan 8.290 nan 0.000 0.412 101 R N 4.193 124.666 120.500 -0.044 0.000 2.246 101 R HA 0.429 4.769 4.340 -0.000 0.000 0.332 101 R C -1.041 175.131 176.300 -0.212 0.000 0.974 101 R CA -0.227 55.810 56.100 -0.106 0.000 0.837 101 R CB 0.565 30.857 30.300 -0.013 0.000 1.145 101 R HN 0.792 nan 8.270 nan 0.000 0.467 102 C N 4.089 123.063 119.300 -0.544 0.000 2.459 102 C HA 0.281 4.741 4.460 -0.000 0.000 0.374 102 C C 1.900 176.677 174.990 -0.354 0.000 1.241 102 C CA -0.595 58.057 59.018 -0.610 0.000 2.352 102 C CB 0.783 27.739 27.740 -1.306 0.000 2.490 102 C HN 0.858 nan 8.230 nan 0.000 0.583 103 V N 3.219 122.985 119.914 -0.248 0.000 2.594 103 V HA -0.101 4.019 4.120 -0.000 0.000 0.253 103 V C 2.190 178.246 176.094 -0.064 0.000 1.069 103 V CA 2.311 64.418 62.300 -0.323 0.000 1.082 103 V CB -0.690 30.999 31.823 -0.224 0.000 0.680 103 V HN 0.993 nan 8.190 nan 0.000 0.469 104 E N 0.171 120.276 120.200 -0.159 0.000 2.510 104 E HA 0.069 4.418 4.350 -0.000 0.000 0.202 104 E C 1.212 177.586 176.600 -0.377 0.000 1.072 104 E CA 0.589 56.841 56.400 -0.245 0.000 0.883 104 E CB -0.232 29.435 29.700 -0.056 0.000 0.818 104 E HN 0.713 nan 8.360 nan 0.000 0.548 105 A N 0.161 122.837 122.820 -0.240 0.000 3.157 105 A HA -0.128 4.191 4.320 -0.000 0.000 0.237 105 A C -0.114 177.481 177.584 0.018 0.000 1.330 105 A CA 0.840 52.803 52.037 -0.124 0.000 0.992 105 A CB -2.439 16.434 19.000 -0.212 0.000 1.131 105 A HN 0.506 nan 8.150 nan 0.000 0.781 106 W N -0.206 121.092 121.300 -0.004 0.000 2.689 106 W HA 0.788 5.448 4.660 -0.000 0.000 0.340 106 W C -0.033 176.539 176.519 0.087 0.000 1.060 106 W CA -0.209 57.156 57.345 0.035 0.000 1.218 106 W CB 1.200 30.698 29.460 0.064 0.000 1.410 106 W HN 0.965 nan 8.180 nan 0.000 0.528 107 S N 2.304 118.268 115.700 0.441 0.000 2.697 107 S HA 0.859 5.329 4.470 -0.000 0.000 0.289 107 S C -0.690 174.165 174.600 0.426 0.000 1.149 107 S CA -1.015 57.385 58.200 0.333 0.000 0.850 107 S CB 2.650 66.011 63.200 0.269 0.000 1.151 107 S HN 0.625 nan 8.310 nan 0.000 0.491 108 M N 0.289 120.111 119.600 0.370 0.000 2.779 108 M HA 0.605 5.085 4.480 -0.000 0.000 0.277 108 M C -1.741 174.771 176.300 0.354 0.000 1.284 108 M CA -0.922 54.549 55.300 0.285 0.000 0.801 108 M CB 2.322 35.051 32.600 0.215 0.000 1.712 108 M HN 0.478 nan 8.290 nan 0.000 0.453 109 V N 1.828 121.906 119.914 0.274 0.000 2.524 109 V HA 0.559 4.679 4.120 -0.000 0.000 0.297 109 V C -1.065 174.993 176.094 -0.061 0.000 1.035 109 V CA -0.643 61.760 62.300 0.172 0.000 0.867 109 V CB 2.027 33.987 31.823 0.227 0.000 1.004 109 V HN 0.604 nan 8.190 nan 0.000 0.426 110 V N 6.947 126.701 119.914 -0.267 0.000 2.604 110 V HA 0.546 4.666 4.120 -0.000 0.000 0.305 110 V C -2.377 173.241 176.094 -0.794 0.000 1.043 110 V CA -1.899 59.954 62.300 -0.745 0.000 0.888 110 V CB 2.831 33.761 31.823 -1.487 0.000 0.995 110 V HN 0.723 nan 8.190 nan 0.000 0.429 111 P HA 0.210 nan 4.420 nan 0.000 0.234 111 P C -0.688 176.298 177.300 -0.523 0.000 1.799 111 P CA -0.377 62.380 63.100 -0.571 0.000 1.118 111 P CB 0.001 31.355 31.700 -0.577 0.000 1.827 112 W N 3.016 124.115 121.300 -0.336 0.000 2.093 112 W HA 0.385 5.044 4.660 -0.001 0.000 0.352 112 W C 0.730 177.022 176.519 -0.378 0.000 1.294 112 W CA -0.550 56.599 57.345 -0.326 0.000 1.290 112 W CB 0.565 29.839 29.460 -0.310 0.000 1.149 112 W HN 0.121 nan 8.180 nan 0.000 0.606 113 I N 1.709 122.250 120.570 -0.048 0.000 2.534 113 I HA 0.713 4.883 4.170 -0.000 0.000 0.288 113 I C 0.365 176.406 176.117 -0.127 0.000 1.077 113 I CA -0.402 60.773 61.300 -0.208 0.000 1.051 113 I CB 1.559 39.334 38.000 -0.374 0.000 1.234 113 I HN 0.616 nan 8.210 nan 0.000 0.425 114 G N 5.061 113.800 108.800 -0.102 0.000 2.348 114 G HA2 0.557 4.517 3.960 -0.000 0.000 0.296 114 G HA3 0.557 4.517 3.960 -0.000 0.000 0.296 114 G C -1.912 172.999 174.900 0.019 0.000 1.258 114 G CA -0.614 44.428 45.100 -0.096 0.000 0.868 114 G HN 0.509 nan 8.290 nan 0.000 0.488 115 F N -0.997 118.872 119.950 -0.135 0.000 2.576 115 F HA 0.837 5.364 4.527 -0.001 0.000 0.313 115 F C -2.607 173.043 175.800 -0.251 0.000 1.078 115 F CA -2.977 54.931 58.000 -0.154 0.000 0.921 115 F CB 1.759 40.676 39.000 -0.139 0.000 1.232 115 F HN 0.380 nan 8.300 nan 0.000 0.459 116 P HA -0.060 nan 4.420 nan 0.000 0.265 116 P C 0.591 177.669 177.300 -0.370 0.000 1.193 116 P CA -0.097 62.815 63.100 -0.314 0.000 0.765 116 P CB 1.472 32.902 31.700 -0.450 0.000 0.823 117 L N 4.498 125.560 121.223 -0.269 0.000 2.191 117 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 117 L C 2.509 179.336 176.870 -0.072 0.000 1.103 117 L CA 2.019 56.764 54.840 -0.157 0.000 0.769 117 L CB -1.692 40.345 42.059 -0.037 0.000 0.908 117 L HN 0.520 nan 8.230 nan 0.000 0.438 118 H N -1.713 117.373 119.070 0.026 0.000 2.422 118 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 118 H C 1.952 177.304 175.328 0.040 0.000 1.098 118 H CA 1.722 57.793 56.048 0.039 0.000 1.315 118 H CB -0.652 29.134 29.762 0.039 0.000 1.382 118 H HN 0.330 nan 8.280 nan 0.000 0.523 119 K N 0.358 120.651 120.400 -0.178 0.000 2.097 119 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 119 K C 2.204 178.790 176.600 -0.023 0.000 1.050 119 K CA 1.138 57.414 56.287 -0.019 0.000 0.938 119 K CB -0.071 32.365 32.500 -0.107 0.000 0.718 119 K HN 0.332 nan 8.250 nan 0.000 0.442 120 L N 1.079 122.175 121.223 -0.210 0.000 2.072 120 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 120 L C 2.050 178.974 176.870 0.090 0.000 1.079 120 L CA 1.098 55.894 54.840 -0.072 0.000 0.752 120 L CB -0.094 41.947 42.059 -0.031 0.000 0.906 120 L HN 0.220 nan 8.230 nan 0.000 0.436 121 L N -0.379 120.887 121.223 0.071 0.000 2.141 121 L HA -0.154 4.185 4.340 -0.000 0.000 0.209 121 L C 2.835 179.763 176.870 0.097 0.000 1.094 121 L CA 0.943 55.832 54.840 0.082 0.000 0.763 121 L CB -0.767 41.340 42.059 0.080 0.000 0.908 121 L HN 0.288 nan 8.230 nan 0.000 0.437 122 A N 0.311 123.204 122.820 0.122 0.000 1.908 122 A HA -0.190 4.129 4.320 -0.000 0.000 0.218 122 A C 2.285 179.936 177.584 0.112 0.000 1.181 122 A CA 1.376 53.485 52.037 0.119 0.000 0.627 122 A CB -0.667 18.422 19.000 0.147 0.000 0.818 122 A HN 0.338 nan 8.150 nan 0.000 0.445 123 L N -0.891 120.420 121.223 0.145 0.000 2.042 123 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 123 L C 3.049 179.975 176.870 0.094 0.000 1.076 123 L CA 1.335 56.255 54.840 0.132 0.000 0.749 123 L CB -0.524 41.649 42.059 0.190 0.000 0.893 123 L HN 0.479 nan 8.230 nan 0.000 0.432 124 A N -0.911 121.965 122.820 0.093 0.000 2.067 124 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 124 A C 0.678 178.292 177.584 0.051 0.000 1.158 124 A CA 0.419 52.496 52.037 0.067 0.000 0.661 124 A CB -0.271 18.765 19.000 0.061 0.000 0.801 124 A HN 0.579 nan 8.150 nan 0.000 0.452 125 E N -0.636 119.596 120.200 0.054 0.000 2.560 125 E HA -0.127 4.223 4.350 -0.000 0.000 0.158 125 E C -2.490 174.129 176.600 0.032 0.000 1.709 125 E CA 0.288 56.713 56.400 0.042 0.000 0.653 125 E CB -1.431 28.291 29.700 0.036 0.000 1.090 125 E HN 0.547 nan 8.360 nan 0.000 0.355 126 P HA -0.047 nan 4.420 nan 0.000 0.271 126 P C 0.391 177.702 177.300 0.018 0.000 1.216 126 P CA 0.079 63.193 63.100 0.023 0.000 0.776 126 P CB 0.808 32.522 31.700 0.023 0.000 0.881 127 T N -1.390 113.174 114.554 0.016 0.000 2.788 127 T HA 0.084 4.433 4.350 -0.000 0.000 0.287 127 T C 1.595 176.302 174.700 0.010 0.000 1.007 127 T CA 0.073 62.181 62.100 0.013 0.000 1.005 127 T CB -0.121 68.755 68.868 0.013 0.000 1.012 127 T HN 0.407 nan 8.240 nan 0.000 0.530 128 S N 0.876 116.581 115.700 0.009 0.000 2.469 128 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 128 S C 1.352 175.956 174.600 0.007 0.000 0.998 128 S CA 0.615 58.819 58.200 0.006 0.000 0.957 128 S CB -0.605 62.598 63.200 0.005 0.000 0.764 128 S HN 0.751 nan 8.310 nan 0.000 0.514 129 N N 1.812 120.519 118.700 0.011 0.000 2.336 129 N HA 0.307 5.047 4.740 -0.000 0.000 0.189 129 N C 0.232 175.756 175.510 0.024 0.000 1.113 129 N CA 0.561 53.621 53.050 0.017 0.000 0.858 129 N CB 0.210 38.708 38.487 0.018 0.000 0.970 129 N HN 0.565 nan 8.380 nan 0.000 0.471 130 A N 0.868 123.699 122.820 0.018 0.000 2.409 130 A HA 0.260 4.580 4.320 -0.000 0.000 0.267 130 A C 0.945 178.531 177.584 0.002 0.000 1.127 130 A CA 0.017 52.069 52.037 0.024 0.000 0.795 130 A CB 0.577 19.588 19.000 0.018 0.000 1.061 130 A HN 0.088 nan 8.150 nan 0.000 0.502 131 K N 0.922 121.328 120.400 0.011 0.000 2.474 131 K HA 0.198 4.517 4.320 -0.000 0.000 0.204 131 K C -1.033 175.342 176.600 -0.375 0.000 1.220 131 K CA 0.490 56.690 56.287 -0.146 0.000 0.966 131 K CB 0.637 33.075 32.500 -0.103 0.000 1.049 131 K HN 0.758 nan 8.250 nan 0.000 0.554 132 Y N -0.453 119.873 120.300 0.043 0.000 2.609 132 Y HA 0.416 4.966 4.550 -0.000 0.000 0.342 132 Y C -0.559 175.362 175.900 0.035 0.000 1.058 132 Y CA -1.207 56.937 58.100 0.073 0.000 1.055 132 Y CB 1.844 40.340 38.460 0.060 0.000 1.292 132 Y HN -0.423 nan 8.280 nan 0.000 0.476 133 V N 1.623 121.668 119.914 0.218 0.000 2.487 133 V HA 0.814 4.934 4.120 -0.000 0.000 0.298 133 V C -0.677 175.368 176.094 -0.083 0.000 1.028 133 V CA -0.872 61.402 62.300 -0.043 0.000 0.860 133 V CB 1.406 33.137 31.823 -0.154 0.000 0.991 133 V HN 0.824 nan 8.190 nan 0.000 0.427 134 A N 5.122 127.813 122.820 -0.215 0.000 2.287 134 A HA 0.906 5.226 4.320 -0.000 0.000 0.317 134 A C -1.052 176.404 177.584 -0.215 0.000 1.220 134 A CA -0.300 51.692 52.037 -0.076 0.000 0.835 134 A CB 0.411 19.409 19.000 -0.003 0.000 1.180 134 A HN 0.587 nan 8.150 nan 0.000 0.500 135 F N 0.687 120.680 119.950 0.072 0.000 2.458 135 F HA 0.678 5.205 4.527 -0.001 0.000 0.330 135 F C 0.547 176.403 175.800 0.094 0.000 1.082 135 F CA -0.547 57.497 58.000 0.074 0.000 0.995 135 F CB 1.818 40.853 39.000 0.058 0.000 1.170 135 F HN 0.655 nan 8.300 nan 0.000 0.478 136 E N 0.708 121.077 120.200 0.283 0.000 2.292 136 E HA 0.406 4.756 4.350 -0.000 0.000 0.272 136 E C -1.313 175.439 176.600 0.254 0.000 0.881 136 E CA -0.592 55.948 56.400 0.232 0.000 0.754 136 E CB 1.819 31.607 29.700 0.146 0.000 1.201 136 E HN 0.647 nan 8.360 nan 0.000 0.425 137 T N 3.355 118.082 114.554 0.288 0.000 2.882 137 T HA 0.252 4.602 4.350 -0.000 0.000 0.287 137 T C 0.647 175.526 174.700 0.299 0.000 1.014 137 T CA -0.444 61.842 62.100 0.309 0.000 1.049 137 T CB 0.526 69.593 68.868 0.331 0.000 1.001 137 T HN 0.511 nan 8.240 nan 0.000 0.525 138 I N 1.748 122.513 120.570 0.325 0.000 2.892 138 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 138 I C -0.868 175.401 176.117 0.253 0.000 1.205 138 I CA -0.304 61.131 61.300 0.224 0.000 1.409 138 I CB 0.348 38.471 38.000 0.205 0.000 1.367 138 I HN 0.627 nan 8.210 nan 0.000 0.597 139 Y N 6.666 126.995 120.300 0.049 0.000 2.328 139 Y HA 0.629 5.179 4.550 0.000 0.000 0.333 139 Y C -0.398 175.499 175.900 -0.004 0.000 0.958 139 Y CA -0.623 57.496 58.100 0.031 0.000 1.167 139 Y CB 1.240 39.721 38.460 0.036 0.000 1.151 139 Y HN 0.586 nan 8.280 nan 0.000 0.470 140 A N 8.565 131.118 122.820 -0.444 0.000 3.422 140 A HA 0.317 4.637 4.320 -0.000 0.000 0.271 140 A C -2.337 174.985 177.584 -0.436 0.000 1.104 140 A CA -1.033 50.797 52.037 -0.346 0.000 0.899 140 A CB 0.127 19.051 19.000 -0.127 0.000 1.309 140 A HN 0.597 nan 8.150 nan 0.000 0.580 141 P HA -0.259 nan 4.420 nan 0.000 0.217 141 P C 0.517 177.651 177.300 -0.276 0.000 1.158 141 P CA 1.748 64.562 63.100 -0.476 0.000 0.887 141 P CB -0.088 31.351 31.700 -0.435 0.000 0.792 142 E N -0.290 119.791 120.200 -0.198 0.000 1.964 142 E HA 0.181 4.530 4.350 -0.000 0.000 0.264 142 E C 0.854 177.396 176.600 -0.097 0.000 1.120 142 E CA -0.386 55.941 56.400 -0.122 0.000 1.061 142 E CB 0.252 29.904 29.700 -0.079 0.000 1.190 142 E HN 0.232 nan 8.360 nan 0.000 0.459 143 Q N 2.060 121.794 119.800 -0.110 0.000 1.395 143 Q HA 0.084 4.424 4.340 -0.000 0.000 0.133 143 Q C -0.641 175.317 176.000 -0.071 0.000 0.625 143 Q CA -0.016 55.760 55.803 -0.045 0.000 0.614 143 Q CB 0.355 29.076 28.738 -0.029 0.000 1.051 143 Q HN 0.540 nan 8.270 nan 0.000 0.328 144 M N 3.227 122.668 119.600 -0.265 0.000 2.016 144 M HA 0.321 4.800 4.480 -0.000 0.000 0.315 144 M C -2.077 173.960 176.300 -0.438 0.000 0.930 144 M CA -1.810 53.148 55.300 -0.570 0.000 0.899 144 M CB 1.605 33.739 32.600 -0.777 0.000 1.401 144 M HN -0.029 nan 8.290 nan 0.000 0.386 145 P HA -0.180 nan 4.420 nan 0.000 0.218 145 P C 1.254 178.420 177.300 -0.222 0.000 1.146 145 P CA 1.784 64.772 63.100 -0.188 0.000 0.813 145 P CB 0.096 31.742 31.700 -0.090 0.000 0.778 146 G N 0.233 108.835 108.800 -0.329 0.000 2.448 146 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 146 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 146 G C 1.476 176.152 174.900 -0.374 0.000 1.127 146 G CA 0.256 45.177 45.100 -0.298 0.000 0.766 146 G HN 0.379 nan 8.290 nan 0.000 0.552 147 Q N -0.485 118.996 119.800 -0.531 0.000 2.415 147 Q HA 0.134 4.474 4.340 -0.000 0.000 0.206 147 Q C 1.886 177.791 176.000 -0.157 0.000 0.946 147 Q CA 0.228 55.767 55.803 -0.441 0.000 0.951 147 Q CB 0.280 28.707 28.738 -0.518 0.000 1.026 147 Q HN 0.557 nan 8.270 nan 0.000 0.510 148 Q N -0.318 119.404 119.800 -0.132 0.000 2.369 148 Q HA 0.063 4.403 4.340 -0.000 0.000 0.254 148 Q C -0.365 175.632 176.000 -0.005 0.000 0.858 148 Q CA 0.198 55.966 55.803 -0.057 0.000 0.961 148 Q CB 0.999 29.692 28.738 -0.076 0.000 1.119 148 Q HN 0.112 nan 8.270 nan 0.000 0.538 149 D N -0.441 119.959 120.400 0.001 0.000 2.629 149 D HA 0.178 4.818 4.640 -0.000 0.000 0.250 149 D C 0.771 177.121 176.300 0.084 0.000 1.126 149 D CA -0.390 53.639 54.000 0.048 0.000 0.852 149 D CB 1.047 41.881 40.800 0.056 0.000 1.335 149 D HN -0.216 nan 8.370 nan 0.000 0.518 150 R N 2.583 123.150 120.500 0.112 0.000 2.113 150 R HA -0.196 4.143 4.340 -0.000 0.000 0.244 150 R C 1.735 178.130 176.300 0.158 0.000 1.142 150 R CA 1.367 57.548 56.100 0.136 0.000 0.953 150 R CB -0.733 29.646 30.300 0.131 0.000 0.860 150 R HN 0.607 nan 8.270 nan 0.000 0.438 151 F N 0.794 120.766 119.950 0.037 0.000 2.187 151 F HA -0.072 4.455 4.527 -0.001 0.000 0.295 151 F C 2.180 177.983 175.800 0.005 0.000 1.091 151 F CA 0.702 58.717 58.000 0.024 0.000 1.308 151 F CB 0.065 39.074 39.000 0.014 0.000 1.030 151 F HN -0.164 nan 8.300 nan 0.000 0.487 152 I N 0.531 121.060 120.570 -0.069 0.000 2.226 152 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 152 I C 2.654 178.650 176.117 -0.202 0.000 1.100 152 I CA 1.683 62.881 61.300 -0.171 0.000 1.374 152 I CB -2.199 35.766 38.000 -0.058 0.000 1.057 152 I HN 0.260 nan 8.210 nan 0.000 0.413 153 G N -0.543 108.216 108.800 -0.068 0.000 2.712 153 G HA2 0.182 4.142 3.960 -0.000 0.000 0.212 153 G HA3 0.182 4.142 3.960 -0.000 0.000 0.212 153 G C 1.393 176.407 174.900 0.190 0.000 1.142 153 G CA 0.625 45.782 45.100 0.095 0.000 0.789 153 G HN 0.585 nan 8.290 nan 0.000 0.535 154 G N -1.102 107.697 108.800 -0.003 0.000 2.143 154 G HA2 0.187 4.146 3.960 -0.000 0.000 0.249 154 G HA3 0.187 4.146 3.960 -0.000 0.000 0.249 154 G C 1.280 176.267 174.900 0.145 0.000 0.981 154 G CA 0.875 46.014 45.100 0.065 0.000 0.665 154 G HN 1.850 nan 8.290 nan 0.000 0.528 155 G N -1.299 107.564 108.800 0.106 0.000 2.179 155 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.260 155 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.260 155 G C 0.589 175.426 174.900 -0.106 0.000 0.977 155 G CA 0.602 45.723 45.100 0.036 0.000 0.641 155 G HN 1.412 nan 8.290 nan 0.000 0.533 156 L N 0.326 121.418 121.223 -0.218 0.000 2.461 156 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 156 L C 1.027 177.523 176.870 -0.622 0.000 1.197 156 L CA -0.075 54.410 54.840 -0.591 0.000 0.836 156 L CB 0.683 42.218 42.059 -0.873 0.000 1.105 156 L HN 0.195 nan 8.230 nan 0.000 0.477 157 K N 2.618 122.689 120.400 -0.549 0.000 2.284 157 K HA 0.255 4.575 4.320 -0.000 0.000 0.287 157 K C -1.165 175.203 176.600 -0.388 0.000 1.081 157 K CA -0.315 55.768 56.287 -0.340 0.000 0.910 157 K CB 0.358 32.714 32.500 -0.239 0.000 1.088 157 K HN 0.269 nan 8.250 nan 0.000 0.478 158 Y N 4.189 124.487 120.300 -0.003 0.000 2.354 158 Y HA 0.293 4.843 4.550 0.000 0.000 0.322 158 Y C -1.444 174.438 175.900 -0.030 0.000 1.253 158 Y CA -1.973 56.169 58.100 0.069 0.000 1.272 158 Y CB 0.475 39.064 38.460 0.215 0.000 1.255 158 Y HN 0.613 nan 8.280 nan 0.000 0.500 159 P HA -0.033 nan 4.420 nan 0.000 0.274 159 P C -1.124 176.331 177.300 0.258 0.000 1.237 159 P CA -0.292 63.033 63.100 0.375 0.000 0.793 159 P CB 0.679 32.551 31.700 0.287 0.000 0.977 160 Y N 1.319 121.763 120.300 0.240 0.000 2.610 160 Y HA 0.249 4.798 4.550 -0.001 0.000 0.332 160 Y C 0.043 175.981 175.900 0.063 0.000 1.201 160 Y CA 0.589 58.733 58.100 0.073 0.000 1.465 160 Y CB 0.412 38.964 38.460 0.154 0.000 1.283 160 Y HN 0.191 nan 8.280 nan 0.000 0.563 161 V N 5.954 125.839 119.914 -0.047 0.000 3.007 161 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 161 V C -1.071 175.044 176.094 0.034 0.000 1.120 161 V CA -0.409 61.935 62.300 0.073 0.000 0.980 161 V CB 2.160 33.991 31.823 0.013 0.000 1.033 161 V HN 0.895 nan 8.190 nan 0.000 0.429 162 E N 1.395 121.705 120.200 0.184 0.000 2.456 162 E HA 0.794 5.144 4.350 -0.000 0.000 0.278 162 E C -0.736 176.056 176.600 0.319 0.000 1.034 162 E CA -0.076 56.428 56.400 0.174 0.000 0.846 162 E CB 2.246 32.027 29.700 0.136 0.000 1.460 162 E HN 1.128 nan 8.360 nan 0.000 0.463 163 G N 0.044 109.001 108.800 0.261 0.000 2.601 163 G HA2 0.620 4.580 3.960 -0.000 0.000 0.291 163 G HA3 0.620 4.580 3.960 -0.000 0.000 0.291 163 G C -1.725 173.346 174.900 0.285 0.000 1.456 163 G CA -0.534 44.826 45.100 0.434 0.000 0.804 163 G HN 0.219 nan 8.290 nan 0.000 0.499 164 L N 0.033 121.564 121.223 0.515 0.000 2.376 164 L HA 0.611 4.950 4.340 -0.000 0.000 0.258 164 L C 0.396 177.620 176.870 0.590 0.000 1.013 164 L CA -1.097 54.002 54.840 0.432 0.000 0.822 164 L CB 2.576 44.830 42.059 0.324 0.000 1.388 164 L HN 0.471 nan 8.230 nan 0.000 0.413 165 R N 0.337 121.162 120.500 0.541 0.000 2.594 165 R HA 0.097 4.437 4.340 -0.000 0.000 0.272 165 R C 0.886 177.263 176.300 0.128 0.000 1.074 165 R CA -0.337 55.895 56.100 0.220 0.000 1.105 165 R CB 0.817 31.292 30.300 0.292 0.000 1.008 165 R HN 0.481 nan 8.270 nan 0.000 0.472 166 L N 3.309 124.511 121.223 -0.035 0.000 2.042 166 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 166 L C 1.708 178.614 176.870 0.060 0.000 1.076 166 L CA 2.248 57.102 54.840 0.022 0.000 0.749 166 L CB -0.606 41.432 42.059 -0.034 0.000 0.893 166 L HN 0.795 nan 8.230 nan 0.000 0.432 167 D N -1.325 119.095 120.400 0.033 0.000 2.218 167 D HA -0.226 4.413 4.640 -0.000 0.000 0.204 167 D C 1.722 178.091 176.300 0.116 0.000 0.976 167 D CA 1.525 55.547 54.000 0.037 0.000 0.853 167 D CB -0.489 40.298 40.800 -0.022 0.000 0.939 167 D HN 0.576 nan 8.370 nan 0.000 0.481 168 E N 0.629 120.944 120.200 0.191 0.000 2.046 168 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 168 E C 2.296 179.102 176.600 0.343 0.000 0.982 168 E CA 1.049 57.654 56.400 0.342 0.000 0.800 168 E CB -0.187 29.774 29.700 0.436 0.000 0.756 168 E HN 0.373 nan 8.360 nan 0.000 0.449 169 A N 1.281 124.258 122.820 0.261 0.000 1.940 169 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 169 A C 2.059 179.774 177.584 0.219 0.000 1.176 169 A CA 1.254 53.438 52.037 0.245 0.000 0.631 169 A CB -0.249 18.895 19.000 0.241 0.000 0.814 169 A HN 0.132 nan 8.150 nan 0.000 0.446 170 M N -0.298 119.416 119.600 0.190 0.000 2.618 170 M HA 0.051 4.531 4.480 -0.000 0.000 0.240 170 M C 0.673 177.070 176.300 0.161 0.000 1.123 170 M CA 0.253 55.654 55.300 0.169 0.000 1.060 170 M CB -1.053 31.599 32.600 0.085 0.000 1.535 170 M HN 0.463 nan 8.290 nan 0.000 0.507 171 H N 3.384 122.523 119.070 0.115 0.000 2.928 171 H HA 0.034 4.590 4.556 -0.000 0.000 0.338 171 H C -1.555 173.854 175.328 0.134 0.000 1.047 171 H CA -0.622 55.458 56.048 0.053 0.000 1.435 171 H CB 1.253 31.009 29.762 -0.010 0.000 1.428 171 H HN -0.005 nan 8.280 nan 0.000 0.590 172 P HA -0.187 nan 4.420 nan 0.000 0.219 172 P C 1.654 179.102 177.300 0.247 0.000 1.146 172 P CA 0.542 63.727 63.100 0.142 0.000 0.808 172 P CB 0.392 32.103 31.700 0.019 0.000 0.779 173 L N -0.044 121.432 121.223 0.422 0.000 2.217 173 L HA 0.037 4.377 4.340 -0.000 0.000 0.211 173 L C 1.321 178.216 176.870 0.041 0.000 1.107 173 L CA 1.339 56.258 54.840 0.132 0.000 0.783 173 L CB -1.572 40.532 42.059 0.075 0.000 0.919 173 L HN 0.027 nan 8.230 nan 0.000 0.442 174 T N 0.752 115.423 114.554 0.194 0.000 2.761 174 T HA 0.429 4.779 4.350 -0.000 0.000 0.296 174 T C -0.409 174.232 174.700 -0.098 0.000 0.934 174 T CA -0.544 61.559 62.100 0.006 0.000 1.091 174 T CB 0.011 68.911 68.868 0.055 0.000 0.896 174 T HN 0.233 nan 8.240 nan 0.000 0.515 175 L N 3.274 124.369 121.223 -0.213 0.000 2.388 175 L HA 0.664 5.003 4.340 -0.000 0.000 0.264 175 L C -0.430 176.153 176.870 -0.480 0.000 0.998 175 L CA -1.316 53.323 54.840 -0.335 0.000 0.817 175 L CB 2.142 44.013 42.059 -0.312 0.000 1.338 175 L HN 0.462 nan 8.230 nan 0.000 0.414 176 M N 3.004 122.190 119.600 -0.690 0.000 2.220 176 M HA 0.206 4.685 4.480 -0.000 0.000 0.343 176 M C -0.411 175.462 176.300 -0.712 0.000 1.470 176 M CA 0.292 55.124 55.300 -0.779 0.000 1.161 176 M CB 0.351 32.201 32.600 -1.249 0.000 1.737 176 M HN 0.685 nan 8.290 nan 0.000 0.464 177 T N 3.696 117.942 114.554 -0.514 0.000 2.767 177 T HA 0.399 4.749 4.350 -0.000 0.000 0.288 177 T C 1.288 175.828 174.700 -0.267 0.000 0.963 177 T CA -0.636 61.220 62.100 -0.407 0.000 1.019 177 T CB 1.100 69.629 68.868 -0.565 0.000 0.923 177 T HN 0.605 nan 8.240 nan 0.000 0.468 178 V N 0.248 120.069 119.914 -0.156 0.000 3.556 178 V HA 0.666 4.786 4.120 -0.000 0.000 0.287 178 V C 0.659 176.725 176.094 -0.048 0.000 1.422 178 V CA 0.109 62.355 62.300 -0.090 0.000 1.038 178 V CB 0.042 31.853 31.823 -0.020 0.000 0.850 178 V HN 0.909 nan 8.190 nan 0.000 0.437 179 G N -0.688 108.094 108.800 -0.030 0.000 2.720 179 G HA2 0.580 4.540 3.960 -0.000 0.000 0.295 179 G HA3 0.580 4.540 3.960 -0.000 0.000 0.295 179 G C -2.071 172.852 174.900 0.039 0.000 1.437 179 G CA -0.195 44.903 45.100 -0.003 0.000 0.886 179 G HN 0.607 nan 8.290 nan 0.000 0.509 180 V N 1.407 121.352 119.914 0.052 0.000 2.709 180 V HA 0.651 4.771 4.120 -0.000 0.000 0.308 180 V C -0.545 175.563 176.094 0.024 0.000 1.062 180 V CA -0.565 61.735 62.300 0.001 0.000 0.901 180 V CB 1.215 33.059 31.823 0.034 0.000 1.003 180 V HN 1.153 nan 8.190 nan 0.000 0.425 181 Y N 5.161 125.381 120.300 -0.133 0.000 3.057 181 Y HA -0.139 4.411 4.550 -0.000 0.000 0.192 181 Y C 1.459 177.342 175.900 -0.029 0.000 1.448 181 Y CA 1.662 59.712 58.100 -0.083 0.000 1.065 181 Y CB -1.051 37.367 38.460 -0.070 0.000 1.369 181 Y HN 1.617 nan 8.280 nan 0.000 0.460 182 G N -0.373 108.465 108.800 0.064 0.000 2.228 182 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.270 182 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.270 182 G C 0.409 175.408 174.900 0.165 0.000 0.976 182 G CA 1.005 46.215 45.100 0.184 0.000 0.636 182 G HN 0.664 nan 8.290 nan 0.000 0.542 183 K N -0.508 119.945 120.400 0.088 0.000 2.466 183 K HA 0.830 5.150 4.320 -0.000 0.000 0.260 183 K C 0.295 176.927 176.600 0.053 0.000 1.011 183 K CA -0.567 55.773 56.287 0.087 0.000 0.871 183 K CB 1.347 33.900 32.500 0.089 0.000 1.404 183 K HN 0.935 nan 8.250 nan 0.000 0.450 184 A N 1.220 124.075 122.820 0.058 0.000 2.583 184 A HA 0.097 4.417 4.320 -0.000 0.000 0.231 184 A C 0.207 177.814 177.584 0.039 0.000 1.065 184 A CA -0.102 51.960 52.037 0.041 0.000 0.760 184 A CB -0.312 18.721 19.000 0.056 0.000 1.001 184 A HN 0.581 nan 8.150 nan 0.000 0.509 185 L N 2.992 124.228 121.223 0.022 0.000 2.410 185 L HA 0.230 4.570 4.340 -0.000 0.000 0.273 185 L C -1.694 175.194 176.870 0.029 0.000 1.152 185 L CA -1.441 53.420 54.840 0.035 0.000 0.855 185 L CB 0.481 42.544 42.059 0.007 0.000 1.129 185 L HN 0.534 nan 8.230 nan 0.000 0.463 186 P HA 0.130 nan 4.420 nan 0.000 0.275 186 P C -2.101 175.214 177.300 0.024 0.000 1.228 186 P CA -1.662 61.453 63.100 0.024 0.000 0.786 186 P CB 0.420 32.136 31.700 0.028 0.000 0.927 187 P HA -0.236 nan 4.420 nan 0.000 0.217 187 P C 1.097 178.449 177.300 0.086 0.000 1.151 187 P CA 1.846 64.946 63.100 0.001 0.000 0.849 187 P CB 0.008 31.643 31.700 -0.107 0.000 0.787 188 Q N 0.242 120.050 119.800 0.014 0.000 2.248 188 Q HA -0.155 4.184 4.340 -0.000 0.000 0.208 188 Q C 1.298 177.469 176.000 0.285 0.000 0.984 188 Q CA 1.554 57.440 55.803 0.139 0.000 0.875 188 Q CB -1.248 27.523 28.738 0.055 0.000 0.910 188 Q HN 0.454 nan 8.270 nan 0.000 0.433 189 N N -0.576 118.225 118.700 0.169 0.000 2.313 189 N HA 0.266 5.006 4.740 -0.000 0.000 0.207 189 N C -0.106 175.403 175.510 -0.001 0.000 1.141 189 N CA 0.477 53.599 53.050 0.120 0.000 0.830 189 N CB 1.008 39.604 38.487 0.182 0.000 1.008 189 N HN 0.334 nan 8.380 nan 0.000 0.481 190 G N -0.237 108.605 108.800 0.070 0.000 2.171 190 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.238 190 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.238 190 G C 0.237 175.110 174.900 -0.046 0.000 1.039 190 G CA -0.023 45.060 45.100 -0.028 0.000 0.759 190 G HN 0.549 nan 8.290 nan 0.000 0.501 191 A N 0.399 123.207 122.820 -0.021 0.000 2.448 191 A HA 0.682 5.002 4.320 -0.000 0.000 0.239 191 A C 0.040 177.405 177.584 -0.366 0.000 1.080 191 A CA -0.206 51.741 52.037 -0.149 0.000 0.779 191 A CB 0.589 19.540 19.000 -0.081 0.000 1.026 191 A HN 0.235 nan 8.150 nan 0.000 0.499 192 P HA 0.106 nan 4.420 nan 0.000 0.245 192 P C -0.339 176.744 177.300 -0.362 0.000 1.203 192 P CA 0.622 63.445 63.100 -0.462 0.000 0.792 192 P CB 0.074 31.443 31.700 -0.551 0.000 0.997 193 V N 0.142 119.834 119.914 -0.370 0.000 2.760 193 V HA 0.628 4.748 4.120 -0.000 0.000 0.309 193 V C -0.241 175.743 176.094 -0.182 0.000 1.077 193 V CA -0.850 61.326 62.300 -0.206 0.000 0.910 193 V CB 2.798 34.577 31.823 -0.072 0.000 1.008 193 V HN -0.008 nan 8.190 nan 0.000 0.424 194 R N 3.295 123.650 120.500 -0.241 0.000 2.626 194 R HA 0.591 4.931 4.340 -0.000 0.000 0.274 194 R C -2.177 173.887 176.300 -0.393 0.000 1.031 194 R CA -0.744 55.178 56.100 -0.297 0.000 0.898 194 R CB 2.450 32.550 30.300 -0.334 0.000 1.222 194 R HN 0.727 nan 8.270 nan 0.000 0.455 195 L N 4.087 125.063 121.223 -0.412 0.000 2.350 195 L HA 0.498 4.838 4.340 -0.000 0.000 0.275 195 L C -0.758 175.773 176.870 -0.566 0.000 1.099 195 L CA -0.116 54.426 54.840 -0.496 0.000 0.808 195 L CB 0.742 42.435 42.059 -0.610 0.000 1.149 195 L HN 0.499 nan 8.230 nan 0.000 0.442 196 I N 5.912 126.138 120.570 -0.574 0.000 2.478 196 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 196 I C -0.983 174.817 176.117 -0.528 0.000 1.042 196 I CA -0.411 60.532 61.300 -0.596 0.000 1.067 196 I CB 1.977 39.527 38.000 -0.750 0.000 1.233 196 I HN 0.285 nan 8.210 nan 0.000 0.431 197 V N 8.576 128.130 119.914 -0.600 0.000 2.315 197 V HA 0.221 4.341 4.120 -0.000 0.000 0.265 197 V C -1.324 174.287 176.094 -0.805 0.000 1.019 197 V CA -1.049 60.769 62.300 -0.804 0.000 0.824 197 V CB 1.080 32.310 31.823 -0.989 0.000 1.072 197 V HN 0.537 nan 8.190 nan 0.000 0.448 198 P HA -0.209 nan 4.420 nan 0.000 0.218 198 P C 1.318 178.436 177.300 -0.304 0.000 1.154 198 P CA 2.049 64.799 63.100 -0.583 0.000 0.872 198 P CB 0.075 31.026 31.700 -1.248 0.000 0.790 199 W N 0.315 121.380 121.300 -0.391 0.000 3.180 199 W HA 0.314 4.974 4.660 -0.000 0.000 0.254 199 W C 0.298 176.714 176.519 -0.172 0.000 1.318 199 W CA -0.449 56.833 57.345 -0.104 0.000 1.608 199 W CB -0.447 28.984 29.460 -0.048 0.000 1.124 199 W HN -0.187 nan 8.180 nan 0.000 0.694 200 K N 0.051 120.042 120.400 -0.682 0.000 2.295 200 K HA 0.311 4.630 4.320 -0.000 0.000 0.239 200 K C -0.943 175.245 176.600 -0.687 0.000 0.991 200 K CA -1.265 54.577 56.287 -0.742 0.000 0.845 200 K CB 1.442 33.410 32.500 -0.887 0.000 1.197 200 K HN -0.168 nan 8.250 nan 0.000 0.441 201 Y N -0.142 119.818 120.300 -0.566 0.000 2.550 201 Y HA -0.088 4.462 4.550 -0.000 0.000 0.343 201 Y C 1.889 177.347 175.900 -0.737 0.000 1.245 201 Y CA 0.302 58.030 58.100 -0.619 0.000 1.462 201 Y CB 0.452 38.510 38.460 -0.672 0.000 1.340 201 Y HN 0.915 nan 8.280 nan 0.000 0.604 202 G N 2.247 110.843 108.800 -0.340 0.000 2.505 202 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.220 202 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.220 202 G C 1.367 176.102 174.900 -0.275 0.000 1.145 202 G CA 1.283 46.198 45.100 -0.309 0.000 0.761 202 G HN 0.817 nan 8.290 nan 0.000 0.571 203 F N 0.999 120.835 119.950 -0.189 0.000 2.287 203 F HA 0.057 4.584 4.527 -0.001 0.000 0.301 203 F C 2.183 177.967 175.800 -0.027 0.000 1.069 203 F CA 1.209 59.160 58.000 -0.082 0.000 1.372 203 F CB -0.385 38.510 39.000 -0.175 0.000 1.056 203 F HN -0.059 nan 8.300 nan 0.000 0.523 204 K N 1.290 121.476 120.400 -0.355 0.000 2.217 204 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 204 K C 1.417 177.818 176.600 -0.331 0.000 1.051 204 K CA 0.886 56.982 56.287 -0.319 0.000 0.952 204 K CB -0.963 31.206 32.500 -0.551 0.000 0.736 204 K HN 0.397 nan 8.250 nan 0.000 0.453 205 G N 2.556 111.143 108.800 -0.355 0.000 2.916 205 G HA2 0.119 4.079 3.960 -0.000 0.000 0.280 205 G HA3 0.119 4.079 3.960 -0.000 0.000 0.280 205 G C 0.059 174.741 174.900 -0.364 0.000 0.758 205 G CA -0.397 44.457 45.100 -0.410 0.000 1.993 205 G HN 0.223 nan 8.290 nan 0.000 0.564 206 I N 0.952 121.321 120.570 -0.336 0.000 2.775 206 I HA 0.112 4.282 4.170 -0.000 0.000 0.290 206 I C 0.358 176.276 176.117 -0.332 0.000 1.203 206 I CA 0.086 61.216 61.300 -0.284 0.000 1.433 206 I CB 0.489 38.438 38.000 -0.085 0.000 1.354 206 I HN 0.256 nan 8.210 nan 0.000 0.579 207 K N 4.766 124.919 120.400 -0.411 0.000 2.106 207 K HA 0.340 4.660 4.320 -0.000 0.000 0.246 207 K C 0.286 176.826 176.600 -0.100 0.000 0.987 207 K CA -0.552 55.514 56.287 -0.369 0.000 0.904 207 K CB 1.339 33.390 32.500 -0.749 0.000 1.071 207 K HN 0.692 nan 8.250 nan 0.000 0.453 208 S N 0.688 116.379 115.700 -0.015 0.000 3.447 208 S HA -0.174 4.296 4.470 -0.000 0.000 0.371 208 S C 0.112 174.963 174.600 0.418 0.000 0.951 208 S CA 0.160 58.473 58.200 0.189 0.000 1.269 208 S CB -1.719 61.722 63.200 0.402 0.000 0.919 208 S HN 0.422 nan 8.310 nan 0.000 0.516 209 I N 0.529 121.278 120.570 0.298 0.000 2.587 209 I HA 0.085 4.254 4.170 -0.000 0.000 0.284 209 I C 1.304 177.728 176.117 0.511 0.000 1.134 209 I CA 0.226 61.735 61.300 0.349 0.000 1.410 209 I CB 0.787 38.941 38.000 0.257 0.000 1.392 209 I HN 0.260 nan 8.210 nan 0.000 0.545 210 V N 4.783 124.902 119.914 0.343 0.000 3.605 210 V HA 0.176 4.296 4.120 -0.000 0.000 0.284 210 V C 0.410 176.561 176.094 0.095 0.000 1.386 210 V CA 0.572 62.957 62.300 0.142 0.000 1.053 210 V CB 0.672 32.452 31.823 -0.071 0.000 0.857 210 V HN 0.801 nan 8.190 nan 0.000 0.436 211 S N 0.144 115.927 115.700 0.138 0.000 2.566 211 S HA 0.620 5.090 4.470 -0.000 0.000 0.273 211 S C -1.267 173.371 174.600 0.063 0.000 1.157 211 S CA -0.555 57.695 58.200 0.083 0.000 0.938 211 S CB 1.566 64.797 63.200 0.052 0.000 1.087 211 S HN 0.175 nan 8.310 nan 0.000 0.474 212 I N 4.097 124.665 120.570 -0.004 0.000 2.466 212 I HA 0.406 4.576 4.170 -0.000 0.000 0.279 212 I C -0.436 175.594 176.117 -0.144 0.000 1.033 212 I CA -0.523 60.688 61.300 -0.150 0.000 1.123 212 I CB 1.651 39.578 38.000 -0.122 0.000 1.237 212 I HN 0.532 nan 8.210 nan 0.000 0.460 213 K N 7.109 127.409 120.400 -0.166 0.000 2.235 213 K HA 0.527 4.847 4.320 -0.000 0.000 0.266 213 K C -1.034 175.509 176.600 -0.096 0.000 0.980 213 K CA -0.638 55.592 56.287 -0.096 0.000 0.849 213 K CB 1.410 33.879 32.500 -0.051 0.000 1.098 213 K HN 0.492 nan 8.250 nan 0.000 0.445 214 L N 5.066 126.258 121.223 -0.052 0.000 2.281 214 L HA 0.236 4.575 4.340 -0.000 0.000 0.285 214 L C 0.541 177.422 176.870 0.018 0.000 1.074 214 L CA -0.157 54.673 54.840 -0.016 0.000 0.817 214 L CB 0.760 42.816 42.059 -0.004 0.000 1.168 214 L HN 0.896 nan 8.230 nan 0.000 0.434 215 T N 0.125 114.715 114.554 0.059 0.000 2.927 215 T HA 0.486 4.836 4.350 -0.000 0.000 0.286 215 T C 0.964 175.735 174.700 0.120 0.000 1.040 215 T CA -0.848 61.292 62.100 0.068 0.000 1.010 215 T CB 2.254 71.150 68.868 0.047 0.000 1.177 215 T HN 0.496 nan 8.240 nan 0.000 0.546 216 R N -0.140 120.414 120.500 0.090 0.000 2.140 216 R HA 0.187 4.527 4.340 -0.000 0.000 0.213 216 R C 0.412 176.812 176.300 0.167 0.000 1.059 216 R CA 0.520 56.686 56.100 0.110 0.000 1.000 216 R CB 0.213 30.546 30.300 0.055 0.000 0.910 216 R HN 0.662 nan 8.270 nan 0.000 0.455 217 E N 1.045 121.283 120.200 0.063 0.000 2.249 217 E HA 0.171 4.521 4.350 -0.000 0.000 0.263 217 E C -0.710 175.605 176.600 -0.475 0.000 0.950 217 E CA -0.908 55.441 56.400 -0.086 0.000 0.827 217 E CB 1.537 31.172 29.700 -0.108 0.000 1.220 217 E HN -0.017 nan 8.360 nan 0.000 0.411 218 R N 2.558 122.463 120.500 -0.992 0.000 2.458 218 R HA 0.079 4.418 4.340 -0.000 0.000 0.303 218 R C -1.940 173.989 176.300 -0.619 0.000 1.013 218 R CA -0.735 54.479 56.100 -1.477 0.000 1.026 218 R CB 0.058 29.589 30.300 -1.281 0.000 0.948 218 R HN 0.247 nan 8.270 nan 0.000 0.417 219 P HA 0.263 nan 4.420 nan 0.000 0.276 219 P C -2.657 174.616 177.300 -0.045 0.000 1.261 219 P CA -1.455 61.572 63.100 -0.122 0.000 0.800 219 P CB 0.469 32.165 31.700 -0.007 0.000 1.066 220 P HA 0.178 nan 4.420 nan 0.000 0.275 220 P C -0.649 176.662 177.300 0.017 0.000 1.228 220 P CA 0.138 63.226 63.100 -0.019 0.000 0.786 220 P CB 0.420 32.087 31.700 -0.055 0.000 0.927 221 T N 1.646 116.203 114.554 0.004 0.000 2.809 221 T HA 0.197 4.547 4.350 -0.000 0.000 0.284 221 T C 1.406 176.004 174.700 -0.169 0.000 0.992 221 T CA -0.128 61.958 62.100 -0.024 0.000 0.957 221 T CB 0.933 69.850 68.868 0.082 0.000 0.942 221 T HN 0.293 nan 8.240 nan 0.000 0.439 222 T N 2.162 116.496 114.554 -0.366 0.000 2.624 222 T HA -0.160 4.189 4.350 -0.000 0.000 0.268 222 T C 1.418 175.747 174.700 -0.618 0.000 1.041 222 T CA 1.736 63.461 62.100 -0.625 0.000 1.159 222 T CB -0.218 67.950 68.868 -1.167 0.000 0.863 222 T HN 0.705 nan 8.240 nan 0.000 0.434 223 W N 1.497 122.533 121.300 -0.440 0.000 2.595 223 W HA 0.072 4.732 4.660 -0.000 0.000 0.257 223 W C 2.340 178.740 176.519 -0.198 0.000 1.267 223 W CA 0.293 57.398 57.345 -0.401 0.000 1.300 223 W CB -0.273 28.689 29.460 -0.829 0.000 1.120 223 W HN 0.332 nan 8.180 nan 0.000 0.618 224 N N 0.045 118.746 118.700 0.002 0.000 2.207 224 N HA -0.131 4.608 4.740 -0.000 0.000 0.182 224 N C 1.539 177.040 175.510 -0.014 0.000 1.020 224 N CA 1.285 54.362 53.050 0.045 0.000 0.858 224 N CB -0.445 38.079 38.487 0.062 0.000 0.991 224 N HN -0.105 nan 8.380 nan 0.000 0.427 225 L N 0.660 121.829 121.223 -0.091 0.000 2.083 225 L HA 0.078 4.417 4.340 -0.000 0.000 0.209 225 L C 2.321 179.119 176.870 -0.120 0.000 1.083 225 L CA 1.680 56.451 54.840 -0.116 0.000 0.752 225 L CB -1.199 40.759 42.059 -0.168 0.000 0.899 225 L HN 0.332 nan 8.230 nan 0.000 0.433 226 A N -1.316 121.404 122.820 -0.166 0.000 2.016 226 A HA 0.419 4.739 4.320 -0.000 0.000 0.217 226 A C 1.356 178.953 177.584 0.022 0.000 1.162 226 A CA 1.023 52.975 52.037 -0.142 0.000 0.662 226 A CB -0.318 18.451 19.000 -0.385 0.000 0.812 226 A HN 0.304 nan 8.150 nan 0.000 0.450 227 A N -0.986 121.887 122.820 0.089 0.000 3.422 227 A HA 0.586 4.905 4.320 -0.000 0.000 0.271 227 A C -1.919 175.643 177.584 -0.037 0.000 1.104 227 A CA -0.653 51.417 52.037 0.055 0.000 0.899 227 A CB 0.251 19.335 19.000 0.141 0.000 1.309 227 A HN 0.064 nan 8.150 nan 0.000 0.580 228 P HA -0.217 nan 4.420 nan 0.000 0.217 228 P C 0.996 178.240 177.300 -0.094 0.000 1.148 228 P CA 1.869 64.941 63.100 -0.047 0.000 0.834 228 P CB 0.177 31.852 31.700 -0.041 0.000 0.783 229 D N -0.821 119.494 120.400 -0.142 0.000 2.317 229 D HA -0.114 4.526 4.640 -0.000 0.000 0.211 229 D C 1.335 177.436 176.300 -0.332 0.000 0.966 229 D CA 0.978 54.863 54.000 -0.192 0.000 0.876 229 D CB -0.416 40.282 40.800 -0.171 0.000 0.927 229 D HN 0.303 nan 8.370 nan 0.000 0.519 230 E N -1.132 118.772 120.200 -0.494 0.000 2.364 230 E HA 0.074 4.424 4.350 -0.000 0.000 0.203 230 E C -0.324 175.736 176.600 -0.900 0.000 0.888 230 E CA 0.074 55.928 56.400 -0.908 0.000 0.989 230 E CB 0.482 29.375 29.700 -1.345 0.000 0.985 230 E HN 0.197 nan 8.360 nan 0.000 0.499 231 Y N 0.424 120.641 120.300 -0.138 0.000 2.350 231 Y HA 0.579 5.129 4.550 -0.000 0.000 0.338 231 Y C 0.631 176.540 175.900 0.015 0.000 0.961 231 Y CA -1.050 56.990 58.100 -0.101 0.000 1.100 231 Y CB 1.767 39.976 38.460 -0.418 0.000 1.179 231 Y HN -0.109 nan 8.280 nan 0.000 0.454 232 G N 1.029 110.004 108.800 0.291 0.000 2.671 232 G HA2 0.239 4.199 3.960 -0.000 0.000 0.275 232 G HA3 0.239 4.199 3.960 -0.000 0.000 0.275 232 G C -0.140 174.936 174.900 0.294 0.000 1.368 232 G CA -0.469 44.784 45.100 0.255 0.000 1.044 232 G HN 0.625 nan 8.290 nan 0.000 0.543 233 F N -1.340 118.665 119.950 0.092 0.000 2.317 233 F HA 0.180 4.707 4.527 -0.000 0.000 0.293 233 F C 2.168 177.919 175.800 -0.081 0.000 1.085 233 F CA 0.987 58.962 58.000 -0.041 0.000 1.390 233 F CB 0.198 39.059 39.000 -0.232 0.000 1.077 233 F HN 0.345 nan 8.300 nan 0.000 0.517 234 Y N 0.912 121.331 120.300 0.198 0.000 2.243 234 Y HA 0.291 4.841 4.550 -0.000 0.000 0.293 234 Y C 1.927 177.790 175.900 -0.062 0.000 1.124 234 Y CA 0.639 58.778 58.100 0.065 0.000 1.159 234 Y CB -1.107 37.454 38.460 0.169 0.000 1.008 234 Y HN 0.064 nan 8.280 nan 0.000 0.527 235 A N 1.240 124.178 122.820 0.197 0.000 2.596 235 A HA -0.257 4.063 4.320 -0.000 0.000 0.300 235 A C -0.233 177.250 177.584 -0.169 0.000 1.495 235 A CA 0.491 52.620 52.037 0.154 0.000 0.769 235 A CB -2.284 16.770 19.000 0.090 0.000 1.047 235 A HN 0.443 nan 8.150 nan 0.000 0.436 236 N N -0.166 118.466 118.700 -0.113 0.000 2.470 236 N HA 0.307 5.046 4.740 -0.000 0.000 0.268 236 N C 0.283 175.520 175.510 -0.454 0.000 1.136 236 N CA -0.071 52.866 53.050 -0.188 0.000 0.961 236 N CB 1.122 39.592 38.487 -0.028 0.000 1.067 236 N HN 0.266 nan 8.380 nan 0.000 0.468 237 V N 3.510 123.035 119.914 -0.649 0.000 2.506 237 V HA -0.064 4.056 4.120 -0.000 0.000 0.296 237 V C 0.674 176.535 176.094 -0.388 0.000 1.004 237 V CA 0.464 62.294 62.300 -0.782 0.000 1.150 237 V CB -0.577 30.968 31.823 -0.462 0.000 0.911 237 V HN 0.625 nan 8.190 nan 0.000 0.476 238 N N 7.387 125.971 118.700 -0.194 0.000 2.478 238 N HA 0.322 5.062 4.740 -0.000 0.000 0.291 238 N C -1.928 173.517 175.510 -0.108 0.000 1.090 238 N CA -1.442 51.495 53.050 -0.188 0.000 0.911 238 N CB 3.101 41.482 38.487 -0.177 0.000 1.546 238 N HN 0.223 nan 8.380 nan 0.000 0.500 239 P HA -0.030 nan 4.420 nan 0.000 0.229 239 P C 0.448 177.527 177.300 -0.368 0.000 1.160 239 P CA 0.937 63.827 63.100 -0.350 0.000 0.777 239 P CB 0.192 31.572 31.700 -0.534 0.000 0.814 240 Y N 0.095 120.389 120.300 -0.009 0.000 2.523 240 Y HA 0.125 4.675 4.550 -0.000 0.000 0.279 240 Y C 1.529 177.430 175.900 0.002 0.000 1.139 240 Y CA -0.185 57.911 58.100 -0.007 0.000 1.296 240 Y CB -0.368 38.076 38.460 -0.027 0.000 1.045 240 Y HN -0.206 nan 8.280 nan 0.000 0.538 241 V N 0.031 120.007 119.914 0.104 0.000 2.357 241 V HA 0.459 4.579 4.120 -0.000 0.000 0.284 241 V C -0.862 175.267 176.094 0.059 0.000 1.018 241 V CA -0.988 61.358 62.300 0.077 0.000 0.841 241 V CB 0.711 32.576 31.823 0.070 0.000 0.991 241 V HN 0.052 nan 8.190 nan 0.000 0.437 242 D N 4.217 124.635 120.400 0.029 0.000 2.377 242 D HA 0.295 4.935 4.640 -0.000 0.000 0.245 242 D C -0.136 176.117 176.300 -0.078 0.000 1.196 242 D CA -0.099 53.902 54.000 0.002 0.000 0.962 242 D CB 0.354 41.153 40.800 -0.001 0.000 1.127 242 D HN 0.808 nan 8.370 nan 0.000 0.471 243 H N 0.241 119.121 119.070 -0.317 0.000 2.467 243 H HA 0.190 4.745 4.556 -0.000 0.000 0.331 243 H C -1.916 173.093 175.328 -0.531 0.000 1.120 243 H CA -2.201 53.505 56.048 -0.569 0.000 1.270 243 H CB 1.681 30.770 29.762 -1.122 0.000 1.466 243 H HN 0.101 nan 8.280 nan 0.000 0.504 244 P HA -0.171 nan 4.420 nan 0.000 0.218 244 P C 0.764 177.923 177.300 -0.234 0.000 1.154 244 P CA 1.913 64.735 63.100 -0.462 0.000 0.872 244 P CB 0.204 31.567 31.700 -0.561 0.000 0.790 245 R N -2.787 117.628 120.500 -0.142 0.000 2.334 245 R HA 0.157 4.497 4.340 -0.000 0.000 0.216 245 R C -0.279 176.174 176.300 0.256 0.000 0.905 245 R CA 0.065 56.200 56.100 0.057 0.000 1.064 245 R CB -0.039 30.361 30.300 0.166 0.000 1.046 245 R HN 0.391 nan 8.270 nan 0.000 0.508 246 W N -2.814 118.584 121.300 0.165 0.000 3.319 246 W HA 0.294 4.954 4.660 -0.001 0.000 0.300 246 W C -1.106 175.446 176.519 0.054 0.000 1.244 246 W CA -1.203 56.178 57.345 0.060 0.000 1.193 246 W CB 0.084 29.539 29.460 -0.009 0.000 1.359 246 W HN -0.287 nan 8.180 nan 0.000 0.568 247 S N 1.063 116.960 115.700 0.328 0.000 2.572 247 S HA 0.143 4.613 4.470 -0.000 0.000 0.279 247 S C 0.482 175.256 174.600 0.291 0.000 1.341 247 S CA 0.128 58.457 58.200 0.214 0.000 1.043 247 S CB 0.942 64.228 63.200 0.144 0.000 0.887 247 S HN 0.562 nan 8.310 nan 0.000 0.516 248 Q N 2.653 122.565 119.800 0.188 0.000 2.219 248 Q HA 0.250 4.590 4.340 -0.000 0.000 0.209 248 Q C 1.828 177.876 176.000 0.080 0.000 0.854 248 Q CA 0.444 56.354 55.803 0.178 0.000 0.960 248 Q CB 0.225 29.064 28.738 0.167 0.000 1.116 248 Q HN 0.820 nan 8.270 nan 0.000 0.500 249 A N 0.848 123.698 122.820 0.049 0.000 1.902 249 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 249 A C 1.487 179.068 177.584 -0.005 0.000 1.181 249 A CA 1.793 53.823 52.037 -0.013 0.000 0.623 249 A CB -0.077 18.928 19.000 0.008 0.000 0.818 249 A HN 0.271 nan 8.150 nan 0.000 0.443 250 T N -0.693 113.879 114.554 0.031 0.000 2.924 250 T HA 0.539 4.888 4.350 -0.000 0.000 0.291 250 T C -0.983 173.744 174.700 0.045 0.000 1.045 250 T CA -0.297 61.821 62.100 0.030 0.000 1.015 250 T CB 1.359 70.245 68.868 0.030 0.000 1.103 250 T HN 0.538 nan 8.240 nan 0.000 0.496 251 E N 2.141 122.372 120.200 0.052 0.000 2.367 251 E HA 0.502 4.852 4.350 -0.000 0.000 0.273 251 E C -1.126 175.540 176.600 0.110 0.000 0.903 251 E CA -1.236 55.210 56.400 0.076 0.000 0.764 251 E CB 1.714 31.468 29.700 0.091 0.000 1.252 251 E HN 0.446 nan 8.360 nan 0.000 0.446 252 R N 1.613 122.195 120.500 0.136 0.000 2.296 252 R HA 0.215 4.555 4.340 -0.000 0.000 0.327 252 R C -0.993 175.437 176.300 0.218 0.000 1.137 252 R CA -0.463 55.724 56.100 0.145 0.000 1.020 252 R CB 0.120 30.485 30.300 0.109 0.000 1.110 252 R HN 0.390 nan 8.270 nan 0.000 0.499 253 F N 5.188 125.173 119.950 0.059 0.000 2.472 253 F HA 0.187 4.714 4.527 -0.000 0.000 0.364 253 F C -0.050 175.762 175.800 0.020 0.000 1.090 253 F CA -0.819 57.219 58.000 0.062 0.000 1.188 253 F CB 0.477 39.499 39.000 0.036 0.000 1.105 253 F HN 0.307 nan 8.300 nan 0.000 0.536 254 I N 7.482 127.615 120.570 -0.729 0.000 2.308 254 I HA 0.221 4.391 4.170 -0.000 0.000 0.293 254 I C 0.835 176.301 176.117 -1.084 0.000 1.078 254 I CA 0.067 60.931 61.300 -0.726 0.000 1.292 254 I CB -0.318 37.352 38.000 -0.551 0.000 1.423 254 I HN 0.756 nan 8.210 nan 0.000 0.493 255 G N 5.182 113.579 108.800 -0.672 0.000 3.410 255 G HA2 0.388 4.348 3.960 -0.000 0.000 0.189 255 G HA3 0.388 4.348 3.960 -0.000 0.000 0.189 255 G C -0.465 174.318 174.900 -0.195 0.000 1.404 255 G CA -0.177 44.706 45.100 -0.362 0.000 0.898 255 G HN 0.544 nan 8.290 nan 0.000 0.650 256 S N -0.342 115.308 115.700 -0.083 0.000 2.422 256 S HA 0.668 5.138 4.470 -0.000 0.000 0.308 256 S C 0.273 174.826 174.600 -0.078 0.000 1.097 256 S CA 0.202 58.356 58.200 -0.077 0.000 1.099 256 S CB 0.731 63.909 63.200 -0.036 0.000 0.976 256 S HN 2.292 nan 8.310 nan 0.000 0.471 264 R N 1.234 121.771 120.500 0.061 0.000 2.441 264 R HA 0.407 4.746 4.340 -0.000 0.000 0.284 264 R C 0.336 176.666 176.300 0.050 0.000 1.070 264 R CA 0.056 56.191 56.100 0.058 0.000 1.047 264 R CB 1.000 31.322 30.300 0.036 0.000 1.016 264 R HN 0.335 nan 8.270 nan 0.000 0.477 265 Q N 1.713 121.541 119.800 0.047 0.000 2.482 265 Q HA 0.516 4.856 4.340 -0.000 0.000 0.286 265 Q C -2.934 173.071 176.000 0.009 0.000 1.007 265 Q CA -2.235 53.578 55.803 0.016 0.000 0.801 265 Q CB 2.660 31.391 28.738 -0.011 0.000 1.455 265 Q HN 0.255 nan 8.270 nan 0.000 0.398 266 P HA 0.066 nan 4.420 nan 0.000 0.275 266 P C -0.618 176.664 177.300 -0.030 0.000 1.228 266 P CA 0.017 63.105 63.100 -0.020 0.000 0.786 266 P CB 0.937 32.621 31.700 -0.028 0.000 0.927 267 T N 2.929 117.459 114.554 -0.039 0.000 2.856 267 T HA 0.361 4.711 4.350 -0.000 0.000 0.292 267 T C 0.438 175.084 174.700 -0.090 0.000 0.980 267 T CA -0.221 61.853 62.100 -0.043 0.000 1.091 267 T CB 0.104 68.955 68.868 -0.028 0.000 0.936 267 T HN 0.196 nan 8.240 nan 0.000 0.503 268 L N 2.789 123.967 121.223 -0.076 0.000 2.360 268 L HA 0.483 4.823 4.340 -0.000 0.000 0.271 268 L C 0.080 176.894 176.870 -0.094 0.000 1.057 268 L CA -1.231 53.560 54.840 -0.082 0.000 0.803 268 L CB 0.896 42.915 42.059 -0.066 0.000 1.207 268 L HN 0.415 nan 8.230 nan 0.000 0.445 269 L N 3.100 124.273 121.223 -0.082 0.000 2.513 269 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 269 L C -0.136 176.743 176.870 0.015 0.000 1.187 269 L CA 0.602 55.372 54.840 -0.117 0.000 0.895 269 L CB -0.624 41.426 42.059 -0.015 0.000 1.147 269 L HN 0.474 nan 8.230 nan 0.000 0.483 270 F N 3.579 123.535 119.950 0.009 0.000 3.084 270 F HA -0.292 4.235 4.527 -0.001 0.000 0.286 270 F C 1.335 177.214 175.800 0.130 0.000 0.855 270 F CA 0.955 59.002 58.000 0.078 0.000 1.091 270 F CB -2.317 36.746 39.000 0.105 0.000 1.177 270 F HN 0.888 nan 8.300 nan 0.000 0.542 271 N N -0.269 118.505 118.700 0.122 0.000 2.741 271 N HA -0.157 4.583 4.740 -0.000 0.000 0.250 271 N C 0.981 176.469 175.510 -0.035 0.000 1.115 271 N CA 1.985 55.084 53.050 0.081 0.000 0.724 271 N CB -1.147 37.439 38.487 0.165 0.000 1.090 271 N HN 1.617 nan 8.380 nan 0.000 0.558 272 G N -2.180 106.584 108.800 -0.060 0.000 2.141 272 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.231 272 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.231 272 G C 0.173 174.843 174.900 -0.384 0.000 0.984 272 G CA 0.355 45.309 45.100 -0.243 0.000 0.660 272 G HN 0.510 nan 8.290 nan 0.000 0.525 273 Y N -0.240 120.135 120.300 0.125 0.000 2.696 273 Y HA 0.564 5.114 4.550 -0.000 0.000 0.260 273 Y C 2.272 178.166 175.900 -0.010 0.000 1.165 273 Y CA 0.444 58.580 58.100 0.061 0.000 1.189 273 Y CB 0.107 38.585 38.460 0.030 0.000 1.180 273 Y HN 0.313 nan 8.280 nan 0.000 0.538 274 A N 0.378 123.306 122.820 0.180 0.000 1.884 274 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 274 A C 1.894 179.472 177.584 -0.010 0.000 1.197 274 A CA 2.555 54.685 52.037 0.155 0.000 0.637 274 A CB -0.484 18.679 19.000 0.272 0.000 0.827 274 A HN 0.367 nan 8.150 nan 0.000 0.450 275 D N -0.767 119.651 120.400 0.030 0.000 2.182 275 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 275 D C 2.045 178.335 176.300 -0.016 0.000 0.986 275 D CA 1.629 55.634 54.000 0.009 0.000 0.847 275 D CB -0.314 40.504 40.800 0.030 0.000 0.942 275 D HN 0.620 nan 8.370 nan 0.000 0.467 276 Q N -0.690 119.110 119.800 0.000 0.000 2.398 276 Q HA 0.092 4.432 4.340 -0.000 0.000 0.204 276 Q C 1.823 177.749 176.000 -0.124 0.000 0.932 276 Q CA 0.259 56.075 55.803 0.022 0.000 0.916 276 Q CB 0.667 29.500 28.738 0.158 0.000 1.024 276 Q HN 0.112 nan 8.270 nan 0.000 0.504 277 V N -0.951 118.730 119.914 -0.388 0.000 3.484 277 V HA 0.187 4.307 4.120 -0.000 0.000 0.252 277 V C 1.760 177.453 176.094 -0.669 0.000 1.282 277 V CA 0.810 62.657 62.300 -0.754 0.000 1.104 277 V CB 0.099 31.135 31.823 -1.312 0.000 0.868 277 V HN 0.264 nan 8.190 nan 0.000 0.457 278 A N 0.210 122.699 122.820 -0.552 0.000 1.971 278 A HA -0.338 3.982 4.320 -0.000 0.000 0.222 278 A C 2.453 179.920 177.584 -0.195 0.000 1.182 278 A CA 2.562 54.410 52.037 -0.315 0.000 0.649 278 A CB -0.884 18.079 19.000 -0.061 0.000 0.818 278 A HN 0.531 nan 8.150 nan 0.000 0.458 279 S N 0.004 115.579 115.700 -0.209 0.000 2.381 279 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 279 S C 1.726 176.190 174.600 -0.227 0.000 1.052 279 S CA 1.836 59.933 58.200 -0.171 0.000 1.068 279 S CB -0.717 62.393 63.200 -0.150 0.000 0.918 279 S HN 0.918 nan 8.310 nan 0.000 0.448 280 L N -2.403 118.575 121.223 -0.409 0.000 2.627 280 L HA 0.346 4.686 4.340 -0.000 0.000 0.233 280 L C 0.768 177.222 176.870 -0.692 0.000 1.144 280 L CA 0.403 54.912 54.840 -0.552 0.000 0.892 280 L CB -0.448 41.219 42.059 -0.653 0.000 1.039 280 L HN 0.235 nan 8.230 nan 0.000 0.442 281 Y N -1.007 119.230 120.300 -0.104 0.000 2.476 281 Y HA 0.340 4.890 4.550 -0.000 0.000 0.261 281 Y C 1.077 176.965 175.900 -0.020 0.000 1.077 281 Y CA -1.035 57.030 58.100 -0.057 0.000 1.240 281 Y CB 0.276 38.736 38.460 0.001 0.000 1.317 281 Y HN 0.048 nan 8.280 nan 0.000 0.540 282 R N 1.065 121.618 120.500 0.088 0.000 2.538 282 R HA 0.246 4.586 4.340 -0.000 0.000 0.282 282 R C 1.226 177.552 176.300 0.043 0.000 1.009 282 R CA 1.405 57.546 56.100 0.068 0.000 1.063 282 R CB -0.090 30.227 30.300 0.029 0.000 0.945 282 R HN 0.619 nan 8.270 nan 0.000 0.414 283 G N 3.234 112.062 108.800 0.047 0.000 2.189 283 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 283 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 283 G C -0.002 174.918 174.900 0.033 0.000 0.975 283 G CA 0.310 45.429 45.100 0.032 0.000 0.644 283 G HN 0.469 nan 8.290 nan 0.000 0.537 284 L N 0.103 121.354 121.223 0.045 0.000 2.331 284 L HA 0.634 4.974 4.340 -0.000 0.000 0.275 284 L C -0.545 176.349 176.870 0.040 0.000 1.022 284 L CA -1.105 53.760 54.840 0.042 0.000 0.812 284 L CB 1.636 43.721 42.059 0.043 0.000 1.257 284 L HN -0.007 nan 8.230 nan 0.000 0.435 285 D N 2.457 122.882 120.400 0.041 0.000 2.329 285 D HA 0.494 5.134 4.640 -0.000 0.000 0.232 285 D C -0.463 175.871 176.300 0.056 0.000 1.088 285 D CA -0.231 53.794 54.000 0.042 0.000 0.835 285 D CB 1.076 41.902 40.800 0.043 0.000 1.078 285 D HN 0.267 nan 8.370 nan 0.000 0.495 286 L N 0.000 121.246 121.223 0.039 0.000 2.949 286 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 286 L CA 0.000 54.889 54.840 0.081 0.000 0.813 286 L CB 0.000 41.981 42.059 -0.129 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502