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 4pga_1_B DATA FIRST_RESID 8 DATA SEQUENCE KLANVVILAT GGTIAGAGAS AANSATYQAA KVGVDKLIAG VPELADLANV DATA SEQUENCE RGEQVMQIAS ESITNDDLLK LGKRVAELAD SNDVDGIVIT HGTDTLEETA DATA SEQUENCE YFLNLVQKTD KPIVVVGSMR PGTAMSADGM LNLYNAVAVA SNKDSRGKGV DATA SEQUENCE LVTMNDEIQS GRDVSKSINI KTEAFKSAWG PLGMVVEGKS YWFRLPAKRH DATA SEQUENCE TVNSEFDIKQ ISSLPQVDIA YSYGNVTDTA YKALAQNGAK ALIHAGTGNG DATA SEQUENCE SVSSRVVPAL QQLRKNGTQI IRSSHVNQGG FVLRNAEQPD DKNDWVVAHD DATA SEQUENCE LNPEKARILA MVAMTKTQDS KELQRIFWEY 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.596 176.600 -0.007 0.000 0.988 8 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 8 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 9 L N 2.164 123.383 121.223 -0.007 0.000 2.397 9 L HA 0.366 4.706 4.340 0.000 0.000 0.271 9 L C 1.042 177.905 176.870 -0.012 0.000 1.148 9 L CA -0.506 54.327 54.840 -0.011 0.000 0.825 9 L CB 0.893 42.945 42.059 -0.010 0.000 1.117 9 L HN 0.745 nan 8.230 nan 0.000 0.456 10 A N 3.310 126.120 122.820 -0.015 0.000 2.492 10 A HA 0.116 4.436 4.320 0.000 0.000 0.236 10 A C -0.052 177.524 177.584 -0.013 0.000 1.078 10 A CA -0.240 51.788 52.037 -0.014 0.000 0.773 10 A CB -0.066 18.924 19.000 -0.017 0.000 1.023 10 A HN 0.787 nan 8.150 nan 0.000 0.504 11 N N 0.524 119.218 118.700 -0.010 0.000 2.469 11 N HA 0.433 5.173 4.740 0.000 0.000 0.253 11 N C -1.289 174.217 175.510 -0.007 0.000 0.970 11 N CA -0.141 52.904 53.050 -0.007 0.000 0.940 11 N CB 1.576 40.061 38.487 -0.004 0.000 1.128 11 N HN 0.292 nan 8.380 nan 0.000 0.503 12 V N 2.405 122.314 119.914 -0.009 0.000 2.495 12 V HA 0.400 4.520 4.120 0.000 0.000 0.298 12 V C 0.084 176.176 176.094 -0.002 0.000 1.031 12 V CA -0.813 61.482 62.300 -0.008 0.000 0.871 12 V CB 2.165 33.977 31.823 -0.017 0.000 0.988 12 V HN 0.247 nan 8.190 nan 0.000 0.432 13 V N 6.182 126.097 119.914 0.003 0.000 2.398 13 V HA 0.472 4.592 4.120 0.000 0.000 0.286 13 V C -0.057 176.043 176.094 0.011 0.000 1.026 13 V CA -0.440 61.864 62.300 0.008 0.000 0.868 13 V CB 1.694 33.523 31.823 0.011 0.000 0.982 13 V HN 0.668 nan 8.190 nan 0.000 0.443 14 I N 5.996 126.574 120.570 0.012 0.000 2.297 14 I HA 0.304 4.474 4.170 0.000 0.000 0.291 14 I C -0.286 175.845 176.117 0.023 0.000 1.033 14 I CA -0.127 61.183 61.300 0.017 0.000 1.253 14 I CB 0.786 38.795 38.000 0.015 0.000 1.396 14 I HN 0.360 nan 8.210 nan 0.000 0.476 15 L N 6.879 128.120 121.223 0.030 0.000 2.261 15 L HA 0.506 4.846 4.340 0.000 0.000 0.289 15 L C 0.550 177.445 176.870 0.042 0.000 1.059 15 L CA -0.431 54.431 54.840 0.037 0.000 0.816 15 L CB 0.958 43.044 42.059 0.045 0.000 1.191 15 L HN 0.635 nan 8.230 nan 0.000 0.431 16 A N 1.928 124.767 122.820 0.033 0.000 2.320 16 A HA 0.467 4.787 4.320 0.000 0.000 0.287 16 A C 0.874 178.472 177.584 0.025 0.000 1.181 16 A CA -0.188 51.867 52.037 0.030 0.000 0.831 16 A CB 0.455 19.468 19.000 0.021 0.000 1.102 16 A HN 0.799 nan 8.150 nan 0.000 0.513 17 T N -0.347 114.218 114.554 0.019 0.000 3.084 17 T HA 0.519 4.869 4.350 0.000 0.000 0.270 17 T C 0.990 175.656 174.700 -0.056 0.000 1.008 17 T CA 1.045 63.133 62.100 -0.020 0.000 0.900 17 T CB -0.421 68.424 68.868 -0.038 0.000 1.084 17 T HN 2.471 nan 8.240 nan 0.000 0.538 18 G N 0.558 109.341 108.800 -0.028 0.000 2.501 18 G HA2 0.381 4.341 3.960 0.000 0.000 0.213 18 G HA3 0.381 4.341 3.960 0.000 0.000 0.213 18 G C 0.382 175.274 174.900 -0.014 0.000 1.158 18 G CA 0.019 45.104 45.100 -0.024 0.000 1.079 18 G HN 2.009 nan 8.290 nan 0.000 0.586 19 G N -2.927 105.867 108.800 -0.010 0.000 2.796 19 G HA2 0.223 4.183 3.960 0.000 0.000 0.571 19 G HA3 0.223 4.183 3.960 0.000 0.000 0.571 19 G C 0.861 175.802 174.900 0.068 0.000 1.370 19 G CA 0.797 45.914 45.100 0.029 0.000 0.856 19 G HN 1.935 nan 8.290 nan 0.000 0.538 20 T N 0.201 114.814 114.554 0.099 0.000 2.833 20 T HA -0.110 4.240 4.350 0.000 0.000 0.269 20 T C 2.474 177.145 174.700 -0.049 0.000 1.054 20 T CA 1.694 63.829 62.100 0.059 0.000 1.135 20 T CB -0.200 68.700 68.868 0.053 0.000 0.869 20 T HN 0.633 nan 8.240 nan 0.000 0.466 21 I N 0.794 121.358 120.570 -0.009 0.000 2.423 21 I HA -0.158 4.012 4.170 0.000 0.000 0.254 21 I C 2.002 178.110 176.117 -0.016 0.000 1.151 21 I CA 1.065 62.354 61.300 -0.018 0.000 1.421 21 I CB -0.133 37.873 38.000 0.009 0.000 1.079 21 I HN 0.192 nan 8.210 nan 0.000 0.431 22 A N 0.179 123.000 122.820 0.002 0.000 2.423 22 A HA 0.438 4.758 4.320 0.000 0.000 0.246 22 A C 1.029 178.624 177.584 0.018 0.000 1.278 22 A CA 0.238 52.280 52.037 0.008 0.000 0.903 22 A CB -0.716 18.293 19.000 0.015 0.000 0.997 22 A HN 0.422 nan 8.150 nan 0.000 0.510 23 G N -1.144 107.662 108.800 0.010 0.000 2.528 23 G HA2 0.577 4.537 3.960 0.000 0.000 0.289 23 G HA3 0.577 4.537 3.960 0.000 0.000 0.289 23 G C -0.293 174.628 174.900 0.034 0.000 1.192 23 G CA 0.196 45.334 45.100 0.063 0.000 0.921 23 G HN 0.965 nan 8.290 nan 0.000 0.512 24 A N -0.710 122.176 122.820 0.111 0.000 2.455 24 A HA 0.857 5.177 4.320 0.000 0.000 0.300 24 A C 0.126 177.803 177.584 0.155 0.000 1.040 24 A CA 0.040 52.126 52.037 0.082 0.000 0.697 24 A CB 1.661 20.693 19.000 0.052 0.000 1.265 24 A HN 1.494 nan 8.150 nan 0.000 0.407 25 G N -0.621 108.256 108.800 0.128 0.000 2.601 25 G HA2 0.605 4.565 3.960 0.000 0.000 0.317 25 G HA3 0.605 4.565 3.960 0.000 0.000 0.317 25 G C 0.882 175.825 174.900 0.073 0.000 1.246 25 G CA 0.172 45.357 45.100 0.141 0.000 1.012 25 G HN 1.478 nan 8.290 nan 0.000 0.494 26 A N -0.648 122.208 122.820 0.060 0.000 1.929 26 A HA 0.346 4.666 4.320 0.000 0.000 0.216 26 A C 1.612 179.213 177.584 0.028 0.000 1.176 26 A CA 1.978 54.036 52.037 0.036 0.000 0.628 26 A CB -0.556 18.460 19.000 0.027 0.000 0.816 26 A HN 1.627 nan 8.150 nan 0.000 0.444 27 S N -4.028 111.691 115.700 0.031 0.000 2.685 27 S HA 0.659 5.129 4.470 0.000 0.000 0.282 27 S C 0.759 175.372 174.600 0.021 0.000 1.159 27 S CA 0.010 58.223 58.200 0.022 0.000 0.833 27 S CB 1.230 64.440 63.200 0.017 0.000 1.151 27 S HN 0.987 nan 8.310 nan 0.000 0.485 28 A N 0.567 123.395 122.820 0.012 0.000 2.019 28 A HA 0.273 4.593 4.320 0.000 0.000 0.219 28 A C 2.141 179.731 177.584 0.010 0.000 1.164 28 A CA 1.716 53.757 52.037 0.007 0.000 0.644 28 A CB -1.459 17.542 19.000 0.002 0.000 0.805 28 A HN 1.483 nan 8.150 nan 0.000 0.449 29 A N -0.190 122.638 122.820 0.014 0.000 2.119 29 A HA -0.014 4.306 4.320 0.000 0.000 0.217 29 A C 0.814 178.415 177.584 0.028 0.000 1.153 29 A CA 0.537 52.584 52.037 0.016 0.000 0.692 29 A CB -0.550 18.458 19.000 0.014 0.000 0.799 29 A HN 0.614 nan 8.150 nan 0.000 0.458 30 N N 0.641 119.366 118.700 0.041 0.000 2.663 30 N HA 0.189 4.929 4.740 0.000 0.000 0.250 30 N C 0.845 176.412 175.510 0.096 0.000 1.129 30 N CA 0.326 53.420 53.050 0.073 0.000 0.995 30 N CB 0.643 39.183 38.487 0.088 0.000 1.324 30 N HN 0.394 nan 8.380 nan 0.000 0.512 31 S N -0.044 115.707 115.700 0.085 0.000 2.535 31 S HA 0.210 4.680 4.470 0.000 0.000 0.214 31 S C 1.337 176.037 174.600 0.167 0.000 0.980 31 S CA -0.039 58.201 58.200 0.067 0.000 0.907 31 S CB 0.573 63.790 63.200 0.028 0.000 0.790 31 S HN 0.431 nan 8.310 nan 0.000 0.510 32 A N 0.723 123.681 122.820 0.231 0.000 2.226 32 A HA 0.441 4.761 4.320 0.000 0.000 0.207 32 A C 0.695 178.371 177.584 0.154 0.000 1.293 32 A CA 0.111 52.303 52.037 0.257 0.000 0.968 32 A CB 0.313 19.379 19.000 0.109 0.000 1.044 32 A HN 0.367 nan 8.150 nan 0.000 0.493 33 T N 1.487 116.115 114.554 0.123 0.000 2.874 33 T HA 0.597 4.947 4.350 0.000 0.000 0.321 33 T C -0.885 173.814 174.700 -0.003 0.000 1.075 33 T CA -0.177 61.887 62.100 -0.059 0.000 0.966 33 T CB -0.136 68.718 68.868 -0.023 0.000 1.001 33 T HN 0.492 nan 8.240 nan 0.000 0.476 34 Y N -0.010 120.290 120.300 -0.000 0.000 2.788 34 Y HA 0.571 5.121 4.550 0.000 0.000 0.335 34 Y C -1.290 174.611 175.900 0.000 0.000 1.287 34 Y CA -1.595 56.505 58.100 0.001 0.000 1.068 34 Y CB 0.962 39.424 38.460 0.004 0.000 1.340 34 Y HN 0.128 nan 8.280 nan 0.000 0.449 35 Q N 1.662 121.540 119.800 0.131 0.000 2.314 35 Q HA 0.673 5.013 4.340 0.000 0.000 0.259 35 Q C -0.281 175.870 176.000 0.252 0.000 0.951 35 Q CA -0.554 55.303 55.803 0.089 0.000 0.909 35 Q CB 2.124 30.899 28.738 0.062 0.000 1.236 35 Q HN 0.902 nan 8.270 nan 0.000 0.444 36 A N 2.175 125.113 122.820 0.197 0.000 2.406 36 A HA 0.469 4.789 4.320 0.000 0.000 0.243 36 A C 0.709 178.351 177.584 0.097 0.000 1.082 36 A CA 0.525 52.681 52.037 0.199 0.000 0.786 36 A CB -0.001 19.092 19.000 0.155 0.000 1.029 36 A HN 1.152 nan 8.150 nan 0.000 0.495 37 A N 0.381 123.243 122.820 0.070 0.000 2.687 37 A HA -0.158 4.162 4.320 0.000 0.000 0.299 37 A C 0.962 178.564 177.584 0.031 0.000 1.497 37 A CA 1.581 53.638 52.037 0.034 0.000 0.751 37 A CB -1.955 17.054 19.000 0.015 0.000 1.048 37 A HN 0.810 nan 8.150 nan 0.000 0.464 38 K N -1.183 119.240 120.400 0.038 0.000 2.367 38 K HA 0.274 4.594 4.320 0.000 0.000 0.195 38 K C 0.159 176.772 176.600 0.021 0.000 1.060 38 K CA 0.846 57.151 56.287 0.031 0.000 1.022 38 K CB 0.720 33.245 32.500 0.041 0.000 0.894 38 K HN 0.474 nan 8.250 nan 0.000 0.540 39 V N 1.020 120.945 119.914 0.019 0.000 2.513 39 V HA 0.391 4.511 4.120 0.000 0.000 0.299 39 V C 0.519 176.620 176.094 0.012 0.000 1.035 39 V CA -1.098 61.211 62.300 0.014 0.000 0.889 39 V CB 1.523 33.353 31.823 0.011 0.000 0.988 39 V HN 0.199 nan 8.190 nan 0.000 0.440 40 G N 1.255 110.061 108.800 0.011 0.000 2.537 40 G HA2 0.373 4.333 3.960 0.000 0.000 0.273 40 G HA3 0.373 4.333 3.960 0.000 0.000 0.273 40 G C 0.946 175.853 174.900 0.012 0.000 1.189 40 G CA -0.108 44.998 45.100 0.011 0.000 0.881 40 G HN 0.604 nan 8.290 nan 0.000 0.535 41 V N 0.255 120.177 119.914 0.012 0.000 2.490 41 V HA -0.125 3.995 4.120 0.000 0.000 0.250 41 V C 2.139 178.242 176.094 0.014 0.000 1.061 41 V CA 2.468 64.777 62.300 0.014 0.000 1.064 41 V CB -0.361 31.471 31.823 0.015 0.000 0.670 41 V HN 0.707 nan 8.190 nan 0.000 0.461 42 D N -0.515 119.893 120.400 0.012 0.000 2.183 42 D HA -0.162 4.478 4.640 0.000 0.000 0.203 42 D C 2.090 178.397 176.300 0.012 0.000 0.969 42 D CA 1.309 55.316 54.000 0.012 0.000 0.842 42 D CB 0.029 40.835 40.800 0.011 0.000 0.957 42 D HN 0.453 nan 8.370 nan 0.000 0.484 43 K N 0.207 120.614 120.400 0.012 0.000 2.167 43 K HA -0.057 4.263 4.320 0.000 0.000 0.203 43 K C 1.992 178.599 176.600 0.012 0.000 1.052 43 K CA 0.201 56.495 56.287 0.011 0.000 0.956 43 K CB -0.002 32.504 32.500 0.009 0.000 0.735 43 K HN -0.108 nan 8.250 nan 0.000 0.451 44 L N 1.228 122.459 121.223 0.013 0.000 2.042 44 L HA -0.123 4.217 4.340 0.000 0.000 0.210 44 L C 1.933 178.815 176.870 0.020 0.000 1.076 44 L CA 1.598 56.447 54.840 0.015 0.000 0.749 44 L CB -0.343 41.726 42.059 0.016 0.000 0.893 44 L HN 0.255 nan 8.230 nan 0.000 0.432 45 I N -1.282 119.300 120.570 0.020 0.000 2.286 45 I HA -0.249 3.921 4.170 0.000 0.000 0.245 45 I C 2.367 178.499 176.117 0.026 0.000 1.104 45 I CA 1.070 62.384 61.300 0.024 0.000 1.397 45 I CB -0.338 37.674 38.000 0.019 0.000 1.072 45 I HN 0.220 nan 8.210 nan 0.000 0.417 46 A N 0.426 123.258 122.820 0.020 0.000 2.125 46 A HA -0.070 4.250 4.320 0.000 0.000 0.219 46 A C 2.222 179.817 177.584 0.019 0.000 1.156 46 A CA 1.540 53.588 52.037 0.019 0.000 0.671 46 A CB -1.028 17.980 19.000 0.014 0.000 0.794 46 A HN 0.489 nan 8.150 nan 0.000 0.459 47 G N -1.375 107.437 108.800 0.019 0.000 2.777 47 G HA2 0.290 4.250 3.960 0.000 0.000 0.211 47 G HA3 0.290 4.250 3.960 0.000 0.000 0.211 47 G C 0.284 175.197 174.900 0.022 0.000 1.149 47 G CA 0.753 45.863 45.100 0.016 0.000 0.785 47 G HN 0.315 nan 8.290 nan 0.000 0.536 48 V N 1.573 121.510 119.914 0.038 0.000 2.271 48 V HA 0.209 4.329 4.120 0.000 0.000 0.259 48 V C -1.653 174.484 176.094 0.071 0.000 1.030 48 V CA -1.124 61.213 62.300 0.061 0.000 0.957 48 V CB 1.516 33.402 31.823 0.105 0.000 1.186 48 V HN -0.009 nan 8.190 nan 0.000 0.471 49 P HA -0.121 nan 4.420 nan 0.000 0.221 49 P C 1.134 178.478 177.300 0.072 0.000 1.145 49 P CA 1.002 64.130 63.100 0.047 0.000 0.795 49 P CB 0.364 32.081 31.700 0.028 0.000 0.775 50 E N -1.130 119.133 120.200 0.104 0.000 2.418 50 E HA -0.083 4.267 4.350 0.000 0.000 0.197 50 E C 1.622 178.378 176.600 0.260 0.000 1.026 50 E CA 0.281 56.787 56.400 0.176 0.000 0.862 50 E CB -0.933 28.856 29.700 0.150 0.000 0.799 50 E HN 0.103 nan 8.360 nan 0.000 0.518 51 L N 0.697 122.034 121.223 0.190 0.000 2.079 51 L HA -0.153 4.187 4.340 0.000 0.000 0.210 51 L C 2.123 179.012 176.870 0.031 0.000 1.081 51 L CA 1.852 56.740 54.840 0.080 0.000 0.752 51 L CB -1.182 40.911 42.059 0.056 0.000 0.896 51 L HN 0.189 nan 8.230 nan 0.000 0.433 52 A N -1.182 121.666 122.820 0.046 0.000 2.076 52 A HA -0.192 4.128 4.320 0.000 0.000 0.220 52 A C 1.775 179.373 177.584 0.023 0.000 1.160 52 A CA 1.774 53.827 52.037 0.027 0.000 0.653 52 A CB -0.476 18.542 19.000 0.029 0.000 0.801 52 A HN 0.469 nan 8.150 nan 0.000 0.455 53 D N -0.823 119.601 120.400 0.040 0.000 2.349 53 D HA 0.124 4.765 4.640 0.000 0.000 0.215 53 D C 1.602 177.906 176.300 0.008 0.000 1.016 53 D CA 0.336 54.358 54.000 0.036 0.000 0.870 53 D CB 0.216 41.057 40.800 0.069 0.000 0.917 53 D HN 0.465 nan 8.370 nan 0.000 0.524 54 L N -0.256 120.948 121.223 -0.032 0.000 2.316 54 L HA 0.314 4.654 4.340 0.000 0.000 0.207 54 L C 0.842 177.675 176.870 -0.061 0.000 1.070 54 L CA 0.226 55.016 54.840 -0.084 0.000 0.820 54 L CB 0.277 42.212 42.059 -0.208 0.000 0.992 54 L HN -0.117 nan 8.230 nan 0.000 0.466 55 A N -0.832 121.960 122.820 -0.046 0.000 2.608 55 A HA 0.450 4.770 4.320 0.000 0.000 0.292 55 A C -1.423 176.150 177.584 -0.020 0.000 1.066 55 A CA -0.742 51.275 52.037 -0.034 0.000 0.676 55 A CB 0.824 19.797 19.000 -0.045 0.000 1.277 55 A HN 0.043 nan 8.150 nan 0.000 0.413 56 N N 1.288 119.980 118.700 -0.013 0.000 2.401 56 N HA 0.392 5.132 4.740 0.000 0.000 0.255 56 N C -0.218 175.288 175.510 -0.007 0.000 1.110 56 N CA 0.103 53.149 53.050 -0.007 0.000 0.949 56 N CB 1.360 39.844 38.487 -0.004 0.000 1.110 56 N HN 0.870 nan 8.380 nan 0.000 0.490 57 V N 0.844 120.756 119.914 -0.004 0.000 2.581 57 V HA 0.756 4.876 4.120 0.000 0.000 0.303 57 V C -0.026 176.069 176.094 0.003 0.000 1.041 57 V CA -1.084 61.214 62.300 -0.003 0.000 0.907 57 V CB 1.652 33.472 31.823 -0.005 0.000 0.994 57 V HN 0.685 nan 8.190 nan 0.000 0.442 58 R N 2.804 123.306 120.500 0.004 0.000 2.744 58 R HA 0.887 5.227 4.340 0.000 0.000 0.279 58 R C -0.159 176.147 176.300 0.009 0.000 0.977 58 R CA -0.450 55.654 56.100 0.007 0.000 0.906 58 R CB 2.081 32.385 30.300 0.007 0.000 1.197 58 R HN 1.022 nan 8.270 nan 0.000 0.463 59 G N 0.596 109.403 108.800 0.011 0.000 2.400 59 G HA2 0.446 4.406 3.960 0.000 0.000 0.333 59 G HA3 0.446 4.406 3.960 0.000 0.000 0.333 59 G C -1.308 173.600 174.900 0.014 0.000 1.143 59 G CA -0.593 44.515 45.100 0.013 0.000 0.914 59 G HN 0.655 nan 8.290 nan 0.000 0.480 60 E N 0.681 120.890 120.200 0.016 0.000 2.281 60 E HA 0.243 4.594 4.350 0.000 0.000 0.266 60 E C -1.026 175.585 176.600 0.018 0.000 0.893 60 E CA -0.665 55.745 56.400 0.017 0.000 0.798 60 E CB 1.744 31.455 29.700 0.018 0.000 1.245 60 E HN 0.344 nan 8.360 nan 0.000 0.410 61 Q N 3.655 123.464 119.800 0.016 0.000 2.369 61 Q HA 0.156 4.496 4.340 0.000 0.000 0.247 61 Q C 0.025 176.034 176.000 0.016 0.000 1.083 61 Q CA 0.082 55.894 55.803 0.015 0.000 0.905 61 Q CB 1.121 29.865 28.738 0.011 0.000 1.305 61 Q HN 0.561 nan 8.270 nan 0.000 0.465 62 V N 4.464 124.390 119.914 0.019 0.000 2.407 62 V HA -0.008 4.112 4.120 0.000 0.000 0.245 62 V C 0.800 176.902 176.094 0.013 0.000 1.041 62 V CA 1.778 64.090 62.300 0.021 0.000 1.040 62 V CB -0.675 31.168 31.823 0.032 0.000 0.671 62 V HN 0.878 nan 8.190 nan 0.000 0.455 63 M N -2.248 117.355 119.600 0.006 0.000 2.833 63 M HA 0.550 5.030 4.480 0.000 0.000 0.270 63 M C -1.671 174.623 176.300 -0.011 0.000 1.209 63 M CA -0.640 54.657 55.300 -0.005 0.000 0.826 63 M CB 2.270 34.863 32.600 -0.012 0.000 1.657 63 M HN -0.317 nan 8.290 nan 0.000 0.492 64 Q N 2.706 122.497 119.800 -0.014 0.000 2.907 64 Q HA 0.553 4.893 4.340 0.000 0.000 0.262 64 Q C -1.464 174.524 176.000 -0.021 0.000 0.997 64 Q CA -0.142 55.653 55.803 -0.014 0.000 0.797 64 Q CB 1.501 30.236 28.738 -0.004 0.000 1.228 64 Q HN 0.810 nan 8.270 nan 0.000 0.466 65 I N -2.219 118.327 120.570 -0.040 0.000 2.797 65 I HA 0.884 5.054 4.170 0.000 0.000 0.307 65 I C -0.206 175.884 176.117 -0.045 0.000 1.033 65 I CA -1.336 59.938 61.300 -0.044 0.000 1.071 65 I CB 1.956 39.921 38.000 -0.057 0.000 1.255 65 I HN 0.169 nan 8.210 nan 0.000 0.445 66 A N 2.955 125.759 122.820 -0.026 0.000 2.409 66 A HA 0.381 4.702 4.320 0.000 0.000 0.262 66 A C 1.119 178.685 177.584 -0.031 0.000 1.113 66 A CA 0.102 52.131 52.037 -0.014 0.000 0.790 66 A CB 0.434 19.433 19.000 -0.002 0.000 1.046 66 A HN 0.989 nan 8.150 nan 0.000 0.496 67 S N 1.505 117.188 115.700 -0.028 0.000 2.522 67 S HA -0.109 4.361 4.470 0.000 0.000 0.227 67 S C 1.358 175.966 174.600 0.013 0.000 0.986 67 S CA 0.925 59.097 58.200 -0.047 0.000 0.929 67 S CB -0.146 63.028 63.200 -0.044 0.000 0.769 67 S HN 0.840 nan 8.310 nan 0.000 0.529 68 E N 1.535 121.746 120.200 0.019 0.000 2.338 68 E HA -0.030 4.320 4.350 0.000 0.000 0.197 68 E C 0.632 177.233 176.600 0.002 0.000 1.007 68 E CA 0.923 57.334 56.400 0.018 0.000 0.849 68 E CB -0.514 29.192 29.700 0.009 0.000 0.774 68 E HN 0.521 nan 8.360 nan 0.000 0.506 69 S N 0.910 116.605 115.700 -0.009 0.000 2.552 69 S HA 0.291 4.761 4.470 0.000 0.000 0.246 69 S C 0.471 175.058 174.600 -0.021 0.000 1.019 69 S CA -0.514 57.676 58.200 -0.016 0.000 1.045 69 S CB -0.226 62.963 63.200 -0.019 0.000 0.784 69 S HN 0.265 nan 8.310 nan 0.000 0.453 70 I N 3.066 123.626 120.570 -0.018 0.000 2.638 70 I HA 0.193 4.363 4.170 0.000 0.000 0.286 70 I C 0.574 176.675 176.117 -0.026 0.000 1.088 70 I CA 0.130 61.416 61.300 -0.024 0.000 1.397 70 I CB 1.127 39.120 38.000 -0.011 0.000 1.414 70 I HN 0.228 nan 8.210 nan 0.000 0.566 71 T N 2.080 116.613 114.554 -0.036 0.000 2.942 71 T HA 0.324 4.674 4.350 0.000 0.000 0.289 71 T C 0.790 175.447 174.700 -0.072 0.000 1.044 71 T CA -0.843 61.230 62.100 -0.044 0.000 1.023 71 T CB 1.370 70.218 68.868 -0.034 0.000 1.123 71 T HN 0.557 nan 8.240 nan 0.000 0.512 72 N N 0.845 119.495 118.700 -0.085 0.000 2.192 72 N HA -0.106 4.634 4.740 0.000 0.000 0.188 72 N C 1.158 176.601 175.510 -0.112 0.000 1.013 72 N CA 1.270 54.243 53.050 -0.129 0.000 0.863 72 N CB -0.507 37.920 38.487 -0.101 0.000 0.990 72 N HN 0.658 nan 8.380 nan 0.000 0.430 73 D N 0.507 120.870 120.400 -0.062 0.000 2.117 73 D HA -0.084 4.556 4.640 0.000 0.000 0.198 73 D C 1.273 177.556 176.300 -0.029 0.000 0.982 73 D CA 0.782 54.761 54.000 -0.036 0.000 0.828 73 D CB -0.210 40.578 40.800 -0.020 0.000 0.967 73 D HN 0.224 nan 8.370 nan 0.000 0.464 74 D N 0.226 120.605 120.400 -0.035 0.000 2.104 74 D HA -0.133 4.507 4.640 0.000 0.000 0.194 74 D C 2.352 178.641 176.300 -0.019 0.000 0.994 74 D CA 0.430 54.417 54.000 -0.021 0.000 0.830 74 D CB -0.336 40.449 40.800 -0.026 0.000 0.959 74 D HN 0.232 nan 8.370 nan 0.000 0.452 75 L N 0.460 121.629 121.223 -0.089 0.000 2.013 75 L HA -0.197 4.143 4.340 0.000 0.000 0.212 75 L C 2.687 179.543 176.870 -0.024 0.000 1.073 75 L CA 0.930 55.663 54.840 -0.178 0.000 0.753 75 L CB -0.373 41.332 42.059 -0.591 0.000 0.890 75 L HN 0.082 nan 8.230 nan 0.000 0.432 76 L N -0.356 120.854 121.223 -0.021 0.000 2.056 76 L HA -0.248 4.092 4.340 0.000 0.000 0.207 76 L C 2.751 179.692 176.870 0.118 0.000 1.078 76 L CA 1.315 56.226 54.840 0.118 0.000 0.749 76 L CB -0.497 41.601 42.059 0.065 0.000 0.901 76 L HN 0.311 nan 8.230 nan 0.000 0.433 77 K N 0.478 120.918 120.400 0.067 0.000 2.097 77 K HA -0.202 4.118 4.320 0.000 0.000 0.206 77 K C 2.159 178.806 176.600 0.078 0.000 1.049 77 K CA 1.211 57.534 56.287 0.060 0.000 0.933 77 K CB -0.010 32.511 32.500 0.035 0.000 0.717 77 K HN 0.272 nan 8.250 nan 0.000 0.442 78 L N 0.630 121.912 121.223 0.098 0.000 2.005 78 L HA -0.108 4.232 4.340 0.000 0.000 0.207 78 L C 2.407 179.364 176.870 0.144 0.000 1.072 78 L CA 1.970 56.882 54.840 0.119 0.000 0.744 78 L CB -1.105 41.040 42.059 0.144 0.000 0.895 78 L HN 0.433 nan 8.230 nan 0.000 0.433 79 G N -0.158 108.778 108.800 0.226 0.000 2.469 79 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 79 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 79 G C 1.654 176.613 174.900 0.098 0.000 1.150 79 G CA 0.859 46.078 45.100 0.197 0.000 0.763 79 G HN 0.361 nan 8.290 nan 0.000 0.561 80 K N -0.378 120.080 120.400 0.098 0.000 2.228 80 K HA 0.049 4.369 4.320 0.000 0.000 0.202 80 K C 2.536 179.164 176.600 0.047 0.000 1.051 80 K CA 0.664 56.988 56.287 0.061 0.000 0.960 80 K CB 0.024 32.559 32.500 0.059 0.000 0.743 80 K HN 0.119 nan 8.250 nan 0.000 0.458 81 R N 1.063 121.596 120.500 0.054 0.000 2.115 81 R HA -0.039 4.301 4.340 0.000 0.000 0.226 81 R C 1.814 178.137 176.300 0.039 0.000 1.100 81 R CA 0.956 57.081 56.100 0.043 0.000 0.980 81 R CB -0.417 29.910 30.300 0.045 0.000 0.875 81 R HN -0.084 nan 8.270 nan 0.000 0.445 82 V N 0.822 120.763 119.914 0.046 0.000 2.261 82 V HA -0.205 3.915 4.120 0.000 0.000 0.246 82 V C 2.332 178.440 176.094 0.024 0.000 1.047 82 V CA 1.977 64.299 62.300 0.037 0.000 1.015 82 V CB -0.999 30.849 31.823 0.042 0.000 0.642 82 V HN 0.525 nan 8.190 nan 0.000 0.446 83 A N -0.477 122.356 122.820 0.021 0.000 1.948 83 A HA -0.302 4.018 4.320 0.000 0.000 0.220 83 A C 2.159 179.751 177.584 0.013 0.000 1.177 83 A CA 2.239 54.283 52.037 0.012 0.000 0.636 83 A CB -0.512 18.494 19.000 0.010 0.000 0.815 83 A HN 0.674 nan 8.150 nan 0.000 0.449 84 E N -0.828 119.383 120.200 0.017 0.000 2.072 84 E HA -0.131 4.219 4.350 0.000 0.000 0.191 84 E C 1.829 178.436 176.600 0.013 0.000 0.985 84 E CA 0.915 57.324 56.400 0.015 0.000 0.801 84 E CB -0.200 29.511 29.700 0.018 0.000 0.750 84 E HN 0.407 nan 8.360 nan 0.000 0.452 85 L N 0.696 121.928 121.223 0.015 0.000 2.056 85 L HA -0.090 4.250 4.340 0.000 0.000 0.207 85 L C 2.360 179.236 176.870 0.010 0.000 1.078 85 L CA 1.610 56.458 54.840 0.013 0.000 0.749 85 L CB -1.321 40.748 42.059 0.016 0.000 0.901 85 L HN 0.059 nan 8.230 nan 0.000 0.433 86 A N -0.991 121.835 122.820 0.010 0.000 2.070 86 A HA -0.191 4.129 4.320 0.000 0.000 0.220 86 A C 1.930 179.517 177.584 0.004 0.000 1.159 86 A CA 1.666 53.707 52.037 0.007 0.000 0.656 86 A CB -0.424 18.580 19.000 0.008 0.000 0.800 86 A HN 0.368 nan 8.150 nan 0.000 0.453 87 D N -0.509 119.894 120.400 0.005 0.000 2.249 87 D HA 0.043 4.683 4.640 0.000 0.000 0.205 87 D C 0.958 177.259 176.300 0.002 0.000 0.962 87 D CA 0.592 54.594 54.000 0.003 0.000 0.860 87 D CB -0.111 40.691 40.800 0.004 0.000 0.955 87 D HN 0.300 nan 8.370 nan 0.000 0.505 88 S N 0.082 115.784 115.700 0.003 0.000 2.549 88 S HA 0.034 4.504 4.470 0.000 0.000 0.279 88 S C 1.078 175.678 174.600 0.001 0.000 1.321 88 S CA -0.486 57.715 58.200 0.003 0.000 1.054 88 S CB 0.494 63.696 63.200 0.004 0.000 0.899 88 S HN 0.049 nan 8.310 nan 0.000 0.497 89 N N 3.365 122.065 118.700 -0.000 0.000 2.331 89 N HA -0.044 4.696 4.740 0.000 0.000 0.180 89 N C 0.561 176.070 175.510 -0.002 0.000 1.019 89 N CA 1.151 54.200 53.050 -0.002 0.000 0.881 89 N CB -0.104 38.382 38.487 -0.003 0.000 0.972 89 N HN 0.661 nan 8.380 nan 0.000 0.435 90 D N -0.295 120.105 120.400 -0.000 0.000 2.378 90 D HA 0.010 4.650 4.640 0.000 0.000 0.227 90 D C -0.576 175.724 176.300 0.000 0.000 1.012 90 D CA 0.561 54.561 54.000 -0.000 0.000 0.905 90 D CB 0.354 41.155 40.800 0.001 0.000 0.895 90 D HN 0.039 nan 8.370 nan 0.000 0.532 91 V N 1.026 120.941 119.914 0.000 0.000 2.483 91 V HA 0.119 4.239 4.120 0.000 0.000 0.297 91 V C 0.065 176.159 176.094 -0.001 0.000 1.027 91 V CA -0.593 61.707 62.300 0.001 0.000 0.855 91 V CB 2.124 33.949 31.823 0.004 0.000 0.995 91 V HN -0.047 nan 8.190 nan 0.000 0.424 92 D N 3.159 123.557 120.400 -0.002 0.000 2.323 92 D HA 0.223 4.863 4.640 0.000 0.000 0.218 92 D C 0.804 177.103 176.300 -0.002 0.000 0.973 92 D CA 1.048 55.045 54.000 -0.004 0.000 0.890 92 D CB 1.366 42.162 40.800 -0.007 0.000 1.011 92 D HN 0.688 nan 8.370 nan 0.000 0.499 93 G N 0.075 108.874 108.800 -0.000 0.000 2.690 93 G HA2 0.587 4.547 3.960 0.000 0.000 0.293 93 G HA3 0.587 4.547 3.960 0.000 0.000 0.293 93 G C -1.561 173.343 174.900 0.005 0.000 1.399 93 G CA -0.582 44.520 45.100 0.003 0.000 0.890 93 G HN -0.048 nan 8.290 nan 0.000 0.485 94 I N 0.406 120.982 120.570 0.010 0.000 2.436 94 I HA 0.452 4.622 4.170 0.000 0.000 0.289 94 I C -0.383 175.742 176.117 0.015 0.000 1.010 94 I CA -0.954 60.354 61.300 0.014 0.000 1.098 94 I CB 2.338 40.350 38.000 0.020 0.000 1.266 94 I HN 0.170 nan 8.210 nan 0.000 0.434 95 V N 7.150 127.072 119.914 0.013 0.000 2.417 95 V HA 0.484 4.604 4.120 0.000 0.000 0.291 95 V C -0.122 175.987 176.094 0.026 0.000 1.024 95 V CA -0.494 61.814 62.300 0.013 0.000 0.861 95 V CB 1.769 33.595 31.823 0.005 0.000 0.985 95 V HN 0.460 nan 8.190 nan 0.000 0.436 96 I N 4.303 124.892 120.570 0.032 0.000 2.355 96 I HA 0.336 4.506 4.170 0.000 0.000 0.288 96 I C 0.551 176.708 176.117 0.067 0.000 0.999 96 I CA -0.273 61.062 61.300 0.058 0.000 1.163 96 I CB 1.968 40.014 38.000 0.077 0.000 1.316 96 I HN 0.703 nan 8.210 nan 0.000 0.454 97 T N 2.510 117.106 114.554 0.070 0.000 2.794 97 T HA 0.341 4.691 4.350 0.000 0.000 0.296 97 T C -0.420 174.360 174.700 0.134 0.000 0.949 97 T CA -0.376 61.770 62.100 0.077 0.000 1.101 97 T CB 0.769 69.665 68.868 0.047 0.000 0.905 97 T HN 0.534 nan 8.240 nan 0.000 0.516 98 H N 1.142 120.217 119.070 0.008 0.000 2.996 98 H HA 0.454 5.010 4.556 0.000 0.000 0.368 98 H C 0.423 175.770 175.328 0.032 0.000 1.185 98 H CA -0.485 55.575 56.048 0.021 0.000 1.160 98 H CB 1.850 31.622 29.762 0.017 0.000 1.820 98 H HN 1.016 nan 8.280 nan 0.000 0.547 99 G N 0.746 109.575 108.800 0.049 0.000 2.614 99 G HA2 0.073 4.033 3.960 0.000 0.000 0.239 99 G HA3 0.073 4.033 3.960 0.000 0.000 0.239 99 G C 1.116 176.197 174.900 0.301 0.000 1.240 99 G CA 0.362 45.542 45.100 0.133 0.000 0.842 99 G HN 0.688 nan 8.290 nan 0.000 0.584 100 T N -1.538 113.175 114.554 0.265 0.000 3.014 100 T HA -0.042 4.308 4.350 0.000 0.000 0.263 100 T C 1.511 176.432 174.700 0.368 0.000 1.078 100 T CA 1.284 63.614 62.100 0.384 0.000 1.135 100 T CB -0.032 69.098 68.868 0.437 0.000 0.895 100 T HN 0.331 nan 8.240 nan 0.000 0.480 101 D N 2.527 123.067 120.400 0.234 0.000 2.123 101 D HA -0.075 4.565 4.640 0.000 0.000 0.196 101 D C 2.119 178.525 176.300 0.178 0.000 0.992 101 D CA 2.119 56.216 54.000 0.161 0.000 0.833 101 D CB -0.381 40.481 40.800 0.103 0.000 0.954 101 D HN 0.721 nan 8.370 nan 0.000 0.455 102 T N -2.426 112.265 114.554 0.228 0.000 3.084 102 T HA 0.212 4.562 4.350 0.000 0.000 0.270 102 T C 1.755 176.608 174.700 0.256 0.000 1.008 102 T CA -0.324 61.913 62.100 0.228 0.000 0.900 102 T CB -0.220 68.767 68.868 0.198 0.000 1.084 102 T HN 0.038 nan 8.240 nan 0.000 0.538 103 L N 2.190 123.566 121.223 0.255 0.000 2.064 103 L HA -0.249 4.091 4.340 0.000 0.000 0.216 103 L C 2.805 179.652 176.870 -0.038 0.000 1.077 103 L CA 2.603 57.395 54.840 -0.079 0.000 0.766 103 L CB -0.329 41.724 42.059 -0.011 0.000 0.890 103 L HN 0.575 nan 8.230 nan 0.000 0.435 104 E N -0.862 119.434 120.200 0.161 0.000 2.204 104 E HA -0.269 4.081 4.350 0.000 0.000 0.195 104 E C 1.657 178.352 176.600 0.159 0.000 0.990 104 E CA 1.527 58.029 56.400 0.171 0.000 0.821 104 E CB -0.276 29.564 29.700 0.233 0.000 0.750 104 E HN 0.688 nan 8.360 nan 0.000 0.477 105 E N 0.546 120.836 120.200 0.150 0.000 2.060 105 E HA -0.050 4.300 4.350 0.000 0.000 0.189 105 E C 2.109 178.812 176.600 0.171 0.000 0.974 105 E CA 1.382 57.888 56.400 0.175 0.000 0.808 105 E CB 0.019 29.801 29.700 0.136 0.000 0.768 105 E HN 0.212 nan 8.360 nan 0.000 0.453 106 T N 1.276 115.884 114.554 0.090 0.000 2.720 106 T HA -0.205 4.145 4.350 0.000 0.000 0.268 106 T C 2.013 176.790 174.700 0.128 0.000 1.037 106 T CA 1.398 63.551 62.100 0.089 0.000 1.144 106 T CB -0.251 68.560 68.868 -0.096 0.000 0.864 106 T HN 0.233 nan 8.240 nan 0.000 0.444 107 A N 0.331 123.180 122.820 0.049 0.000 1.930 107 A HA -0.070 4.250 4.320 0.000 0.000 0.217 107 A C 2.127 179.838 177.584 0.212 0.000 1.175 107 A CA 1.257 53.342 52.037 0.080 0.000 0.627 107 A CB -0.853 18.158 19.000 0.017 0.000 0.815 107 A HN 0.531 nan 8.150 nan 0.000 0.443 108 Y N -0.752 119.607 120.300 0.099 0.000 2.220 108 Y HA -0.129 4.421 4.550 0.000 0.000 0.291 108 Y C 1.912 177.898 175.900 0.143 0.000 1.129 108 Y CA 0.809 58.980 58.100 0.119 0.000 1.161 108 Y CB -0.909 37.627 38.460 0.127 0.000 0.997 108 Y HN 0.355 nan 8.280 nan 0.000 0.522 109 F N 0.510 120.480 119.950 0.032 0.000 2.043 109 F HA -0.300 4.227 4.527 0.000 0.000 0.297 109 F C 2.077 177.858 175.800 -0.032 0.000 1.121 109 F CA 2.095 60.050 58.000 -0.076 0.000 1.199 109 F CB -0.858 38.128 39.000 -0.024 0.000 0.968 109 F HN 0.015 nan 8.300 nan 0.000 0.478 110 L N 0.012 121.226 121.223 -0.015 0.000 2.131 110 L HA -0.243 4.097 4.340 0.000 0.000 0.210 110 L C 2.162 178.996 176.870 -0.061 0.000 1.092 110 L CA 1.589 56.366 54.840 -0.106 0.000 0.759 110 L CB -0.993 41.086 42.059 0.033 0.000 0.903 110 L HN 0.251 nan 8.230 nan 0.000 0.435 111 N N 0.333 119.056 118.700 0.039 0.000 2.223 111 N HA -0.137 4.603 4.740 0.000 0.000 0.185 111 N C 1.722 177.297 175.510 0.109 0.000 1.016 111 N CA 1.115 54.236 53.050 0.118 0.000 0.863 111 N CB 0.017 38.655 38.487 0.253 0.000 0.983 111 N HN 0.257 nan 8.380 nan 0.000 0.429 112 L N -0.865 120.341 121.223 -0.029 0.000 2.354 112 L HA 0.090 4.430 4.340 0.000 0.000 0.212 112 L C 1.504 178.378 176.870 0.007 0.000 1.091 112 L CA 0.368 55.210 54.840 0.003 0.000 0.828 112 L CB 0.191 42.105 42.059 -0.241 0.000 0.973 112 L HN 0.140 nan 8.230 nan 0.000 0.461 113 V N -5.532 114.277 119.914 -0.176 0.000 3.502 113 V HA 0.229 4.349 4.120 0.000 0.000 0.288 113 V C 0.474 176.494 176.094 -0.123 0.000 1.461 113 V CA -0.366 61.825 62.300 -0.182 0.000 1.029 113 V CB 0.249 31.793 31.823 -0.464 0.000 0.843 113 V HN 0.114 nan 8.190 nan 0.000 0.438 114 Q N 2.356 122.101 119.800 -0.092 0.000 2.360 114 Q HA 0.425 4.765 4.340 0.000 0.000 0.254 114 Q C -0.641 175.357 176.000 -0.004 0.000 0.975 114 Q CA 0.030 55.806 55.803 -0.044 0.000 0.912 114 Q CB 1.652 30.371 28.738 -0.032 0.000 1.212 114 Q HN 0.471 nan 8.270 nan 0.000 0.452 115 K N 2.412 122.809 120.400 -0.006 0.000 2.222 115 K HA 0.251 4.571 4.320 0.000 0.000 0.243 115 K C -0.125 176.475 176.600 -0.001 0.000 1.160 115 K CA -0.095 56.191 56.287 -0.002 0.000 1.090 115 K CB 0.460 32.953 32.500 -0.012 0.000 1.694 115 K HN 0.450 nan 8.250 nan 0.000 0.361 116 T N 0.442 115.002 114.554 0.010 0.000 2.889 116 T HA 0.169 4.519 4.350 0.000 0.000 0.315 116 T C -1.103 173.611 174.700 0.022 0.000 1.291 116 T CA -0.712 61.394 62.100 0.009 0.000 1.028 116 T CB 1.282 70.155 68.868 0.008 0.000 1.235 116 T HN 0.495 nan 8.240 nan 0.000 0.491 117 D N 1.503 121.911 120.400 0.013 0.000 2.462 117 D HA 0.219 4.859 4.640 0.000 0.000 0.221 117 D C 0.093 176.398 176.300 0.008 0.000 1.173 117 D CA -0.387 53.625 54.000 0.020 0.000 0.831 117 D CB 0.039 40.847 40.800 0.013 0.000 1.001 117 D HN 0.406 nan 8.370 nan 0.000 0.499 118 K N 1.450 121.854 120.400 0.007 0.000 2.448 118 K HA 0.178 4.498 4.320 0.000 0.000 0.278 118 K C -2.377 174.231 176.600 0.013 0.000 1.009 118 K CA -1.327 54.963 56.287 0.006 0.000 0.995 118 K CB 0.133 32.636 32.500 0.005 0.000 0.917 118 K HN 0.037 nan 8.250 nan 0.000 0.481 119 P HA -0.012 nan 4.420 nan 0.000 0.261 119 P C -0.748 176.567 177.300 0.024 0.000 1.203 119 P CA 0.501 63.617 63.100 0.026 0.000 0.767 119 P CB 0.202 31.921 31.700 0.032 0.000 0.785 120 I N 4.087 124.674 120.570 0.028 0.000 2.330 120 I HA 0.235 4.405 4.170 0.000 0.000 0.289 120 I C -0.236 175.895 176.117 0.024 0.000 1.001 120 I CA -0.702 60.613 61.300 0.025 0.000 1.193 120 I CB 1.476 39.492 38.000 0.026 0.000 1.345 120 I HN -0.008 nan 8.210 nan 0.000 0.461 121 V N 7.427 127.351 119.914 0.017 0.000 2.409 121 V HA 0.387 4.507 4.120 0.000 0.000 0.291 121 V C -0.016 176.074 176.094 -0.007 0.000 1.020 121 V CA -0.711 61.593 62.300 0.006 0.000 0.848 121 V CB 1.963 33.790 31.823 0.005 0.000 0.990 121 V HN 0.366 nan 8.190 nan 0.000 0.430 122 V N 5.542 125.438 119.914 -0.031 0.000 2.427 122 V HA 0.663 4.783 4.120 0.000 0.000 0.286 122 V C -0.183 175.859 176.094 -0.087 0.000 1.034 122 V CA -0.567 61.699 62.300 -0.057 0.000 0.893 122 V CB 1.767 33.525 31.823 -0.108 0.000 0.982 122 V HN 0.596 nan 8.190 nan 0.000 0.452 123 V N 3.651 123.531 119.914 -0.058 0.000 2.808 123 V HA 0.969 5.089 4.120 0.000 0.000 0.308 123 V C 0.105 176.179 176.094 -0.033 0.000 1.099 123 V CA 0.507 62.766 62.300 -0.068 0.000 0.920 123 V CB 1.972 33.776 31.823 -0.031 0.000 1.014 123 V HN 1.037 nan 8.190 nan 0.000 0.425 124 G N 3.475 112.237 108.800 -0.063 0.000 3.222 124 G HA2 0.855 4.816 3.960 0.000 0.000 0.263 124 G HA3 0.855 4.816 3.960 0.000 0.000 0.263 124 G C -0.724 174.184 174.900 0.012 0.000 1.312 124 G CA -0.072 45.030 45.100 0.003 0.000 0.934 124 G HN 1.538 nan 8.290 nan 0.000 0.577 125 S N -1.468 114.257 115.700 0.041 0.000 2.541 125 S HA 0.449 4.919 4.470 0.000 0.000 0.271 125 S C 0.417 175.050 174.600 0.055 0.000 1.133 125 S CA -0.666 57.555 58.200 0.035 0.000 0.876 125 S CB 1.992 65.186 63.200 -0.008 0.000 1.105 125 S HN 0.293 nan 8.310 nan 0.000 0.470 126 M N 0.910 120.545 119.600 0.060 0.000 2.541 126 M HA 0.230 4.710 4.480 0.000 0.000 0.252 126 M C 0.399 176.690 176.300 -0.015 0.000 1.125 126 M CA 0.750 56.087 55.300 0.061 0.000 1.091 126 M CB -0.886 31.762 32.600 0.080 0.000 1.420 126 M HN 0.656 nan 8.290 nan 0.000 0.486 127 R N 0.684 121.133 120.500 -0.085 0.000 2.670 127 R HA 0.437 4.777 4.340 0.000 0.000 0.289 127 R C -2.439 173.676 176.300 -0.309 0.000 0.965 127 R CA -1.749 54.237 56.100 -0.189 0.000 0.899 127 R CB 1.306 31.547 30.300 -0.099 0.000 1.173 127 R HN -0.068 nan 8.270 nan 0.000 0.456 128 P HA -0.038 nan 4.420 nan 0.000 0.270 128 P C 0.340 177.520 177.300 -0.199 0.000 1.223 128 P CA 0.001 62.833 63.100 -0.448 0.000 0.785 128 P CB 0.696 32.041 31.700 -0.592 0.000 0.923 129 G N 0.770 109.496 108.800 -0.124 0.000 2.586 129 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 129 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 129 G C 1.110 175.980 174.900 -0.050 0.000 1.128 129 G CA 0.994 46.053 45.100 -0.067 0.000 0.774 129 G HN 0.646 nan 8.290 nan 0.000 0.543 130 T N -2.239 112.283 114.554 -0.055 0.000 3.044 130 T HA 0.567 4.917 4.350 0.000 0.000 0.250 130 T C 1.295 175.981 174.700 -0.024 0.000 1.081 130 T CA 0.363 62.447 62.100 -0.027 0.000 1.040 130 T CB 0.359 69.224 68.868 -0.007 0.000 0.962 130 T HN 0.322 nan 8.240 nan 0.000 0.506 131 A N 3.213 126.007 122.820 -0.043 0.000 2.425 131 A HA 0.617 4.937 4.320 0.000 0.000 0.242 131 A C 0.717 178.287 177.584 -0.023 0.000 1.077 131 A CA -0.803 51.216 52.037 -0.030 0.000 0.781 131 A CB -0.176 18.796 19.000 -0.047 0.000 1.020 131 A HN 0.710 nan 8.150 nan 0.000 0.494 132 M N 0.566 120.158 119.600 -0.013 0.000 2.238 132 M HA 0.417 4.897 4.480 0.000 0.000 0.347 132 M C 0.203 176.494 176.300 -0.015 0.000 1.173 132 M CA 0.803 56.096 55.300 -0.013 0.000 1.147 132 M CB 0.232 32.828 32.600 -0.008 0.000 1.547 132 M HN 0.872 nan 8.290 nan 0.000 0.455 133 S N 0.283 115.973 115.700 -0.016 0.000 3.641 133 S HA -0.126 4.345 4.470 0.000 0.000 0.346 133 S C 0.323 174.911 174.600 -0.020 0.000 1.074 133 S CA 0.586 58.776 58.200 -0.017 0.000 1.026 133 S CB -2.230 60.963 63.200 -0.012 0.000 0.908 133 S HN 1.181 nan 8.310 nan 0.000 0.479 134 A N 1.612 124.416 122.820 -0.027 0.000 2.520 134 A HA 0.349 4.669 4.320 0.000 0.000 0.245 134 A C 1.251 178.819 177.584 -0.026 0.000 1.072 134 A CA 0.335 52.350 52.037 -0.037 0.000 0.761 134 A CB 0.239 19.212 19.000 -0.046 0.000 1.004 134 A HN 0.544 nan 8.150 nan 0.000 0.499 135 D N 2.666 123.052 120.400 -0.022 0.000 2.355 135 D HA -0.017 4.623 4.640 0.000 0.000 0.218 135 D C 1.308 177.607 176.300 -0.001 0.000 1.004 135 D CA 0.953 54.949 54.000 -0.007 0.000 0.880 135 D CB -0.418 40.386 40.800 0.006 0.000 0.911 135 D HN 0.536 nan 8.370 nan 0.000 0.528 136 G N 0.846 109.640 108.800 -0.011 0.000 2.403 136 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 136 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 136 G C 1.491 176.400 174.900 0.014 0.000 1.154 136 G CA 0.750 45.848 45.100 -0.002 0.000 0.784 136 G HN 0.132 nan 8.290 nan 0.000 0.538 137 M N 0.028 119.634 119.600 0.010 0.000 2.086 137 M HA 0.107 4.587 4.480 0.000 0.000 0.261 137 M C 2.260 178.591 176.300 0.052 0.000 1.067 137 M CA 0.896 56.211 55.300 0.024 0.000 1.116 137 M CB -0.882 31.719 32.600 0.001 0.000 1.348 137 M HN 0.191 nan 8.290 nan 0.000 0.407 138 L N 0.335 121.575 121.223 0.029 0.000 2.093 138 L HA -0.099 4.241 4.340 0.000 0.000 0.208 138 L C 1.957 178.888 176.870 0.101 0.000 1.085 138 L CA 1.695 56.567 54.840 0.053 0.000 0.755 138 L CB -0.831 41.232 42.059 0.007 0.000 0.904 138 L HN 0.270 nan 8.230 nan 0.000 0.435 139 N N -0.471 118.264 118.700 0.059 0.000 2.104 139 N HA -0.217 4.523 4.740 0.000 0.000 0.190 139 N C 1.899 177.441 175.510 0.054 0.000 1.024 139 N CA 1.514 54.591 53.050 0.045 0.000 0.853 139 N CB -0.421 38.078 38.487 0.020 0.000 1.008 139 N HN 0.353 nan 8.380 nan 0.000 0.424 140 L N -0.528 120.734 121.223 0.064 0.000 1.988 140 L HA -0.210 4.130 4.340 0.000 0.000 0.207 140 L C 2.089 179.007 176.870 0.079 0.000 1.071 140 L CA 1.369 56.244 54.840 0.059 0.000 0.744 140 L CB -0.562 41.532 42.059 0.058 0.000 0.893 140 L HN 0.149 nan 8.230 nan 0.000 0.433 141 Y N 1.477 121.777 120.300 -0.001 0.000 2.029 141 Y HA -0.428 4.122 4.550 0.000 0.000 0.269 141 Y C 2.512 178.413 175.900 0.002 0.000 1.201 141 Y CA 2.570 60.671 58.100 0.002 0.000 1.115 141 Y CB -0.427 38.034 38.460 0.002 0.000 0.945 141 Y HN 0.337 nan 8.280 nan 0.000 0.497 142 N N -0.027 118.761 118.700 0.147 0.000 2.149 142 N HA -0.188 4.552 4.740 0.000 0.000 0.188 142 N C 1.900 177.395 175.510 -0.025 0.000 1.019 142 N CA 1.420 54.502 53.050 0.054 0.000 0.857 142 N CB -0.812 37.723 38.487 0.080 0.000 0.997 142 N HN 0.560 nan 8.380 nan 0.000 0.426 143 A N 0.364 123.175 122.820 -0.015 0.000 1.877 143 A HA -0.079 4.241 4.320 0.000 0.000 0.216 143 A C 2.453 180.009 177.584 -0.047 0.000 1.186 143 A CA 1.367 53.389 52.037 -0.025 0.000 0.620 143 A CB -0.771 18.221 19.000 -0.013 0.000 0.822 143 A HN 0.114 nan 8.150 nan 0.000 0.443 144 V N -0.173 119.692 119.914 -0.081 0.000 2.515 144 V HA -0.199 3.922 4.120 0.000 0.000 0.250 144 V C 3.010 179.020 176.094 -0.141 0.000 1.058 144 V CA 1.685 63.922 62.300 -0.106 0.000 1.064 144 V CB -1.136 30.609 31.823 -0.129 0.000 0.675 144 V HN 0.618 nan 8.190 nan 0.000 0.461 145 A N -0.066 122.629 122.820 -0.208 0.000 1.877 145 A HA -0.167 4.153 4.320 0.000 0.000 0.216 145 A C 2.368 179.907 177.584 -0.075 0.000 1.186 145 A CA 2.178 54.107 52.037 -0.181 0.000 0.620 145 A CB -0.656 18.219 19.000 -0.208 0.000 0.822 145 A HN 0.345 nan 8.150 nan 0.000 0.443 146 V N -0.403 119.486 119.914 -0.042 0.000 2.548 146 V HA -0.155 3.965 4.120 0.000 0.000 0.249 146 V C 2.945 179.061 176.094 0.037 0.000 1.055 146 V CA 1.708 64.019 62.300 0.018 0.000 1.065 146 V CB -0.983 30.853 31.823 0.022 0.000 0.681 146 V HN 0.608 nan 8.190 nan 0.000 0.462 147 A N -0.948 121.874 122.820 0.004 0.000 1.968 147 A HA -0.131 4.189 4.320 0.000 0.000 0.217 147 A C 2.426 180.009 177.584 -0.002 0.000 1.169 147 A CA 1.719 53.760 52.037 0.007 0.000 0.638 147 A CB -0.474 18.523 19.000 -0.006 0.000 0.812 147 A HN 0.451 nan 8.150 nan 0.000 0.446 148 S N 0.151 115.839 115.700 -0.021 0.000 2.474 148 S HA -0.038 4.432 4.470 0.000 0.000 0.235 148 S C 0.881 175.473 174.600 -0.013 0.000 0.997 148 S CA 0.095 58.279 58.200 -0.027 0.000 0.949 148 S CB -0.321 62.847 63.200 -0.053 0.000 0.766 148 S HN 0.617 nan 8.310 nan 0.000 0.517 149 N N 1.407 120.111 118.700 0.006 0.000 2.426 149 N HA 0.084 4.825 4.740 0.000 0.000 0.275 149 N C 0.760 176.279 175.510 0.015 0.000 1.019 149 N CA -0.139 52.922 53.050 0.018 0.000 0.941 149 N CB 1.325 39.845 38.487 0.055 0.000 1.123 149 N HN 0.247 nan 8.380 nan 0.000 0.486 150 K N 2.307 122.703 120.400 -0.007 0.000 2.211 150 K HA -0.111 4.209 4.320 0.000 0.000 0.204 150 K C 0.564 177.133 176.600 -0.053 0.000 1.047 150 K CA 1.587 57.858 56.287 -0.027 0.000 0.935 150 K CB 0.145 32.626 32.500 -0.032 0.000 0.728 150 K HN 0.378 nan 8.250 nan 0.000 0.452 151 D N 0.510 120.883 120.400 -0.044 0.000 2.264 151 D HA -0.022 4.618 4.640 0.000 0.000 0.208 151 D C 1.127 177.295 176.300 -0.221 0.000 0.966 151 D CA 0.878 54.799 54.000 -0.133 0.000 0.864 151 D CB 0.161 40.930 40.800 -0.051 0.000 0.933 151 D HN 0.248 nan 8.370 nan 0.000 0.499 152 S N -0.098 115.589 115.700 -0.022 0.000 2.481 152 S HA 0.025 4.495 4.470 0.000 0.000 0.231 152 S C 0.724 175.286 174.600 -0.063 0.000 0.996 152 S CA 0.190 58.409 58.200 0.033 0.000 0.942 152 S CB 0.055 63.347 63.200 0.153 0.000 0.768 152 S HN 0.231 nan 8.310 nan 0.000 0.520 153 R N 0.831 121.285 120.500 -0.077 0.000 2.522 153 R HA 0.308 4.648 4.340 0.000 0.000 0.284 153 R C 1.261 177.511 176.300 -0.084 0.000 1.032 153 R CA 0.713 56.776 56.100 -0.060 0.000 1.049 153 R CB -0.055 30.214 30.300 -0.052 0.000 0.956 153 R HN 0.344 nan 8.270 nan 0.000 0.422 154 G N 2.076 110.860 108.800 -0.027 0.000 2.143 154 G HA2 -0.251 3.709 3.960 0.000 0.000 0.249 154 G HA3 -0.251 3.709 3.960 0.000 0.000 0.249 154 G C 0.560 175.490 174.900 0.049 0.000 0.981 154 G CA -0.071 45.040 45.100 0.018 0.000 0.665 154 G HN 0.526 nan 8.290 nan 0.000 0.528 155 K N 0.402 120.772 120.400 -0.050 0.000 2.358 155 K HA 0.447 4.767 4.320 0.000 0.000 0.197 155 K C 1.432 177.834 176.600 -0.329 0.000 1.025 155 K CA 0.749 56.952 56.287 -0.139 0.000 1.104 155 K CB 0.658 33.060 32.500 -0.162 0.000 0.855 155 K HN 1.669 nan 8.250 nan 0.000 0.531 156 G N 0.925 109.508 108.800 -0.361 0.000 2.698 156 G HA2 -0.245 3.715 3.960 0.000 0.000 0.225 156 G HA3 -0.245 3.715 3.960 0.000 0.000 0.225 156 G C -0.590 174.244 174.900 -0.109 0.000 1.345 156 G CA -0.626 44.206 45.100 -0.446 0.000 0.871 156 G HN -0.059 nan 8.290 nan 0.000 0.540 157 V N 0.780 120.672 119.914 -0.037 0.000 2.614 157 V HA 0.527 4.647 4.120 0.000 0.000 0.291 157 V C 0.972 177.080 176.094 0.023 0.000 1.049 157 V CA 0.058 62.368 62.300 0.017 0.000 1.038 157 V CB 0.982 32.833 31.823 0.047 0.000 0.980 157 V HN 0.647 nan 8.190 nan 0.000 0.481 158 L N 5.158 126.400 121.223 0.032 0.000 2.346 158 L HA 0.705 5.045 4.340 0.000 0.000 0.274 158 L C -0.779 176.090 176.870 -0.003 0.000 1.007 158 L CA -0.810 54.054 54.840 0.040 0.000 0.818 158 L CB 2.121 44.231 42.059 0.085 0.000 1.284 158 L HN 0.324 nan 8.230 nan 0.000 0.424 159 V N 0.263 120.161 119.914 -0.026 0.000 2.487 159 V HA 0.435 4.555 4.120 0.000 0.000 0.298 159 V C -0.015 176.030 176.094 -0.082 0.000 1.028 159 V CA -0.587 61.661 62.300 -0.086 0.000 0.860 159 V CB 1.857 33.574 31.823 -0.177 0.000 0.991 159 V HN 0.849 nan 8.190 nan 0.000 0.427 160 T N 2.764 117.269 114.554 -0.081 0.000 2.947 160 T HA 0.795 5.145 4.350 0.000 0.000 0.337 160 T C -0.630 174.038 174.700 -0.053 0.000 1.139 160 T CA -0.432 61.635 62.100 -0.055 0.000 0.992 160 T CB 0.287 69.135 68.868 -0.034 0.000 1.043 160 T HN 0.480 nan 8.240 nan 0.000 0.498 161 M N 3.021 122.595 119.600 -0.044 0.000 2.484 161 M HA 0.471 4.951 4.480 0.000 0.000 0.289 161 M C 0.068 176.383 176.300 0.026 0.000 1.206 161 M CA -0.727 54.565 55.300 -0.013 0.000 0.892 161 M CB 2.200 34.778 32.600 -0.038 0.000 1.712 161 M HN 0.632 nan 8.290 nan 0.000 0.462 162 N N 1.765 120.486 118.700 0.035 0.000 2.776 162 N HA -0.176 4.564 4.740 0.000 0.000 0.249 162 N C -0.755 174.768 175.510 0.021 0.000 1.111 162 N CA 1.499 54.571 53.050 0.036 0.000 0.711 162 N CB -0.982 37.538 38.487 0.055 0.000 1.065 162 N HN 0.944 nan 8.380 nan 0.000 0.556 163 D N -2.529 117.882 120.400 0.019 0.000 3.079 163 D HA -0.216 4.424 4.640 0.000 0.000 0.214 163 D C -0.422 175.882 176.300 0.006 0.000 1.145 163 D CA 1.651 55.662 54.000 0.018 0.000 0.958 163 D CB -1.233 39.576 40.800 0.015 0.000 1.117 163 D HN 0.797 nan 8.370 nan 0.000 0.416 164 E N -0.165 120.034 120.200 -0.002 0.000 2.222 164 E HA 0.655 5.005 4.350 0.000 0.000 0.267 164 E C 0.349 176.920 176.600 -0.047 0.000 0.963 164 E CA -0.791 55.599 56.400 -0.018 0.000 0.837 164 E CB 1.700 31.400 29.700 -0.000 0.000 1.183 164 E HN 0.078 nan 8.360 nan 0.000 0.403 165 I N 2.604 123.120 120.570 -0.089 0.000 2.330 165 I HA 0.130 4.300 4.170 0.000 0.000 0.286 165 I C -0.170 175.920 176.117 -0.044 0.000 1.025 165 I CA -0.505 60.721 61.300 -0.123 0.000 1.197 165 I CB 0.730 38.520 38.000 -0.350 0.000 1.358 165 I HN 0.188 nan 8.210 nan 0.000 0.467 166 Q N 3.607 123.404 119.800 -0.004 0.000 2.266 166 Q HA 0.335 4.675 4.340 0.000 0.000 0.261 166 Q C -0.252 175.781 176.000 0.055 0.000 0.985 166 Q CA -0.490 55.336 55.803 0.039 0.000 0.873 166 Q CB 2.511 31.275 28.738 0.044 0.000 1.306 166 Q HN 0.584 nan 8.270 nan 0.000 0.447 167 S N 0.429 116.179 115.700 0.083 0.000 2.510 167 S HA 0.178 4.648 4.470 0.000 0.000 0.279 167 S C 1.309 175.944 174.600 0.059 0.000 1.284 167 S CA 0.198 58.443 58.200 0.076 0.000 1.059 167 S CB 0.443 63.698 63.200 0.092 0.000 0.901 167 S HN 0.751 nan 8.310 nan 0.000 0.491 168 G N 4.659 113.489 108.800 0.051 0.000 2.470 168 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 168 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 168 G C 1.432 176.377 174.900 0.076 0.000 1.121 168 G CA 0.694 45.833 45.100 0.065 0.000 0.766 168 G HN 0.789 nan 8.290 nan 0.000 0.553 169 R N 1.251 121.785 120.500 0.057 0.000 2.082 169 R HA -0.127 4.213 4.340 0.000 0.000 0.234 169 R C 1.314 177.465 176.300 -0.249 0.000 1.136 169 R CA 2.123 58.160 56.100 -0.105 0.000 0.935 169 R CB -0.245 30.058 30.300 0.006 0.000 0.842 169 R HN 0.457 nan 8.270 nan 0.000 0.430 170 D N -0.686 119.692 120.400 -0.038 0.000 2.513 170 D HA 0.073 4.713 4.640 0.000 0.000 0.222 170 D C -0.014 176.322 176.300 0.059 0.000 1.210 170 D CA -0.418 53.591 54.000 0.016 0.000 0.825 170 D CB 0.375 41.278 40.800 0.171 0.000 1.037 170 D HN 0.010 nan 8.370 nan 0.000 0.506 171 V N 0.452 120.413 119.914 0.079 0.000 2.637 171 V HA 0.410 4.530 4.120 0.000 0.000 0.296 171 V C -0.207 175.994 176.094 0.177 0.000 1.046 171 V CA 0.217 62.599 62.300 0.137 0.000 1.066 171 V CB 1.252 33.172 31.823 0.162 0.000 0.968 171 V HN 0.322 nan 8.190 nan 0.000 0.483 172 S N 5.299 121.099 115.700 0.167 0.000 2.541 172 S HA 0.423 4.893 4.470 0.000 0.000 0.280 172 S C -0.606 173.935 174.600 -0.097 0.000 1.112 172 S CA -0.876 57.380 58.200 0.095 0.000 0.925 172 S CB 1.395 64.609 63.200 0.023 0.000 1.067 172 S HN 0.871 nan 8.310 nan 0.000 0.479 173 K N 2.681 122.908 120.400 -0.287 0.000 2.294 173 K HA 0.241 4.561 4.320 0.000 0.000 0.288 173 K C 0.142 176.534 176.600 -0.346 0.000 1.072 173 K CA 0.067 55.918 56.287 -0.727 0.000 0.960 173 K CB -0.048 32.109 32.500 -0.572 0.000 1.043 173 K HN 0.540 nan 8.250 nan 0.000 0.455 174 S N 3.907 119.419 115.700 -0.314 0.000 2.505 174 S HA 0.250 4.720 4.470 0.000 0.000 0.216 174 S C 0.161 174.679 174.600 -0.137 0.000 1.018 174 S CA -0.190 57.910 58.200 -0.166 0.000 0.911 174 S CB 0.350 63.477 63.200 -0.123 0.000 0.818 174 S HN 0.540 nan 8.310 nan 0.000 0.497 175 I N 2.078 122.548 120.570 -0.167 0.000 2.512 175 I HA 0.333 4.503 4.170 0.000 0.000 0.287 175 I C -1.004 175.048 176.117 -0.109 0.000 1.069 175 I CA -0.681 60.553 61.300 -0.111 0.000 1.056 175 I CB 1.819 39.768 38.000 -0.086 0.000 1.229 175 I HN -0.039 nan 8.210 nan 0.000 0.429 176 N N 5.222 123.878 118.700 -0.073 0.000 2.483 176 N HA 0.543 5.283 4.740 0.000 0.000 0.269 176 N C 1.102 176.596 175.510 -0.026 0.000 1.209 176 N CA 0.030 53.050 53.050 -0.050 0.000 0.969 176 N CB 1.547 40.011 38.487 -0.039 0.000 1.173 176 N HN 0.724 nan 8.380 nan 0.000 0.475 177 I N -1.551 119.018 120.570 -0.002 0.000 4.519 177 I HA -0.434 3.736 4.170 0.000 0.000 0.056 177 I C 0.255 176.382 176.117 0.017 0.000 0.610 177 I CA 1.525 62.836 61.300 0.018 0.000 0.951 177 I CB -0.940 37.066 38.000 0.010 0.000 0.858 177 I HN 0.461 nan 8.210 nan 0.000 0.164 178 K N 1.655 122.056 120.400 0.001 0.000 2.355 178 K HA 0.159 4.479 4.320 0.000 0.000 0.270 178 K C 1.375 177.986 176.600 0.018 0.000 1.003 178 K CA 0.767 57.056 56.287 0.004 0.000 0.957 178 K CB 0.571 33.067 32.500 -0.008 0.000 0.939 178 K HN 0.479 nan 8.250 nan 0.000 0.482 179 T N -1.301 113.269 114.554 0.026 0.000 3.051 179 T HA -0.132 4.218 4.350 0.000 0.000 0.269 179 T C 0.939 175.680 174.700 0.068 0.000 1.127 179 T CA 1.039 63.169 62.100 0.049 0.000 1.107 179 T CB -0.249 68.640 68.868 0.035 0.000 0.898 179 T HN 0.766 nan 8.240 nan 0.000 0.517 180 E N 0.878 121.102 120.200 0.040 0.000 2.335 180 E HA 0.515 4.865 4.350 0.000 0.000 0.191 180 E C 1.828 178.437 176.600 0.017 0.000 1.077 180 E CA 0.078 56.503 56.400 0.041 0.000 1.010 180 E CB -0.135 29.572 29.700 0.012 0.000 1.141 180 E HN 0.486 nan 8.360 nan 0.000 0.452 181 A N 1.116 123.938 122.820 0.003 0.000 1.958 181 A HA -0.137 4.183 4.320 0.000 0.000 0.221 181 A C 0.489 177.854 177.584 -0.365 0.000 1.178 181 A CA 0.883 52.814 52.037 -0.176 0.000 0.642 181 A CB -0.548 18.322 19.000 -0.216 0.000 0.816 181 A HN 0.376 nan 8.150 nan 0.000 0.453 182 F N 0.469 120.420 119.950 0.002 0.000 2.405 182 F HA 0.466 4.993 4.527 0.000 0.000 0.355 182 F C 0.492 176.286 175.800 -0.009 0.000 1.121 182 F CA -0.226 57.774 58.000 0.000 0.000 1.112 182 F CB 1.195 40.199 39.000 0.007 0.000 1.126 182 F HN -0.081 nan 8.300 nan 0.000 0.481 183 K N 1.473 121.907 120.400 0.056 0.000 2.443 183 K HA 0.616 4.936 4.320 0.000 0.000 0.251 183 K C -0.896 175.718 176.600 0.024 0.000 0.972 183 K CA -0.900 55.401 56.287 0.023 0.000 0.833 183 K CB 2.233 34.710 32.500 -0.038 0.000 1.317 183 K HN 0.476 nan 8.250 nan 0.000 0.441 184 S N -0.424 115.273 115.700 -0.005 0.000 2.542 184 S HA 0.537 5.007 4.470 0.000 0.000 0.293 184 S C 0.605 175.103 174.600 -0.169 0.000 1.089 184 S CA -0.121 58.055 58.200 -0.040 0.000 0.961 184 S CB 1.574 64.799 63.200 0.042 0.000 1.062 184 S HN 0.583 nan 8.310 nan 0.000 0.483 185 A N 2.698 125.297 122.820 -0.370 0.000 2.019 185 A HA 0.033 4.353 4.320 0.000 0.000 0.219 185 A C 0.962 178.053 177.584 -0.822 0.000 1.164 185 A CA 0.937 52.544 52.037 -0.718 0.000 0.644 185 A CB -0.590 17.753 19.000 -1.095 0.000 0.805 185 A HN 0.923 nan 8.150 nan 0.000 0.449 186 W N -0.882 120.439 121.300 0.034 0.000 3.132 186 W HA 0.465 5.125 4.660 0.000 0.000 0.364 186 W C 1.025 177.568 176.519 0.040 0.000 1.129 186 W CA 0.360 57.728 57.345 0.039 0.000 1.815 186 W CB 0.096 29.580 29.460 0.041 0.000 1.099 186 W HN 0.590 nan 8.180 nan 0.000 0.605 187 G N 1.636 110.495 108.800 0.099 0.000 2.699 187 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 187 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 187 G C -2.681 172.278 174.900 0.097 0.000 1.301 187 G CA -1.490 43.659 45.100 0.082 0.000 0.816 187 G HN -0.195 nan 8.290 nan 0.000 0.595 188 P HA 0.348 nan 4.420 nan 0.000 0.272 188 P C 1.213 178.581 177.300 0.113 0.000 1.223 188 P CA -0.485 62.657 63.100 0.070 0.000 0.784 188 P CB 0.675 32.392 31.700 0.028 0.000 0.923 189 L N -0.039 121.257 121.223 0.122 0.000 2.270 189 L HA 0.220 4.560 4.340 0.000 0.000 0.210 189 L C 1.476 178.464 176.870 0.198 0.000 1.104 189 L CA 1.240 56.204 54.840 0.207 0.000 0.804 189 L CB -0.499 41.732 42.059 0.287 0.000 0.937 189 L HN 0.649 nan 8.230 nan 0.000 0.450 190 G N -1.411 107.413 108.800 0.040 0.000 2.428 190 G HA2 0.475 4.435 3.960 0.000 0.000 0.305 190 G HA3 0.475 4.435 3.960 0.000 0.000 0.305 190 G C -1.514 173.380 174.900 -0.009 0.000 1.260 190 G CA -0.662 44.478 45.100 0.066 0.000 0.853 190 G HN -0.183 nan 8.290 nan 0.000 0.480 191 M N -0.313 119.298 119.600 0.019 0.000 2.575 191 M HA 0.574 5.054 4.480 0.000 0.000 0.284 191 M C -1.209 175.122 176.300 0.052 0.000 1.253 191 M CA -0.916 54.406 55.300 0.037 0.000 0.861 191 M CB 2.782 35.438 32.600 0.093 0.000 1.733 191 M HN 0.307 nan 8.290 nan 0.000 0.462 192 V N 2.172 122.116 119.914 0.050 0.000 2.407 192 V HA 0.632 4.752 4.120 0.000 0.000 0.291 192 V C -0.813 175.362 176.094 0.135 0.000 1.018 192 V CA -0.712 61.635 62.300 0.078 0.000 0.842 192 V CB 1.596 33.433 31.823 0.024 0.000 0.996 192 V HN 0.623 nan 8.190 nan 0.000 0.426 193 V N 3.219 123.269 119.914 0.228 0.000 2.525 193 V HA 0.459 4.579 4.120 0.000 0.000 0.299 193 V C 0.291 176.506 176.094 0.203 0.000 1.034 193 V CA -0.743 61.669 62.300 0.187 0.000 0.863 193 V CB 1.486 33.396 31.823 0.145 0.000 0.999 193 V HN 1.011 nan 8.190 nan 0.000 0.423 194 E N 3.456 123.749 120.200 0.155 0.000 2.269 194 E HA -0.308 4.042 4.350 0.000 0.000 0.223 194 E C 1.280 178.000 176.600 0.200 0.000 1.244 194 E CA 0.710 57.205 56.400 0.158 0.000 0.713 194 E CB -1.154 28.612 29.700 0.109 0.000 1.178 194 E HN 1.555 nan 8.360 nan 0.000 0.370 195 G N -0.278 108.664 108.800 0.236 0.000 2.225 195 G HA2 -0.350 3.610 3.960 0.000 0.000 0.254 195 G HA3 -0.350 3.610 3.960 0.000 0.000 0.254 195 G C 0.237 175.157 174.900 0.033 0.000 0.988 195 G CA 0.683 45.863 45.100 0.134 0.000 0.625 195 G HN 0.253 nan 8.290 nan 0.000 0.527 196 K N 0.945 121.371 120.400 0.043 0.000 2.138 196 K HA 0.604 4.924 4.320 0.000 0.000 0.263 196 K C -0.303 176.179 176.600 -0.197 0.000 0.965 196 K CA -0.309 55.913 56.287 -0.108 0.000 0.868 196 K CB 1.524 33.938 32.500 -0.143 0.000 1.083 196 K HN 0.144 nan 8.250 nan 0.000 0.443 197 S N 1.693 117.201 115.700 -0.320 0.000 2.525 197 S HA 0.447 4.917 4.470 0.000 0.000 0.290 197 S C -1.127 173.097 174.600 -0.627 0.000 1.152 197 S CA -0.622 57.374 58.200 -0.340 0.000 1.072 197 S CB 0.386 63.489 63.200 -0.161 0.000 1.027 197 S HN 0.344 nan 8.310 nan 0.000 0.500 198 Y N 0.264 120.374 120.300 -0.317 0.000 2.346 198 Y HA 0.433 4.983 4.550 0.000 0.000 0.332 198 Y C -0.976 174.592 175.900 -0.553 0.000 0.985 198 Y CA -0.848 57.067 58.100 -0.308 0.000 1.112 198 Y CB 1.039 39.420 38.460 -0.131 0.000 1.170 198 Y HN 0.661 nan 8.280 nan 0.000 0.447 199 W N 3.188 124.330 121.300 -0.265 0.000 2.551 199 W HA 0.559 5.219 4.660 0.000 0.000 0.330 199 W C -0.354 175.876 176.519 -0.482 0.000 1.063 199 W CA -0.471 56.754 57.345 -0.200 0.000 1.222 199 W CB 0.770 30.165 29.460 -0.108 0.000 1.349 199 W HN 0.499 nan 8.180 nan 0.000 0.536 200 F N 0.424 120.530 119.950 0.261 0.000 2.856 200 F HA 0.326 4.853 4.527 0.000 0.000 0.338 200 F C 0.832 176.733 175.800 0.167 0.000 1.005 200 F CA -0.207 57.898 58.000 0.175 0.000 1.155 200 F CB 0.326 39.390 39.000 0.107 0.000 1.010 200 F HN -0.010 nan 8.300 nan 0.000 0.587 201 R N 0.526 121.244 120.500 0.364 0.000 2.739 201 R HA 0.695 5.035 4.340 0.000 0.000 0.271 201 R C -1.478 174.972 176.300 0.249 0.000 1.010 201 R CA -0.769 55.486 56.100 0.258 0.000 0.897 201 R CB 2.664 33.101 30.300 0.229 0.000 1.236 201 R HN -0.027 nan 8.270 nan 0.000 0.466 202 L N 1.419 122.735 121.223 0.155 0.000 2.333 202 L HA 0.541 4.881 4.340 0.000 0.000 0.269 202 L C -2.055 174.871 176.870 0.094 0.000 1.010 202 L CA -2.199 52.705 54.840 0.108 0.000 0.818 202 L CB 1.579 43.662 42.059 0.040 0.000 1.306 202 L HN 0.311 nan 8.230 nan 0.000 0.430 203 P HA 0.137 nan 4.420 nan 0.000 0.268 203 P C -0.324 177.015 177.300 0.065 0.000 1.205 203 P CA -0.163 62.982 63.100 0.075 0.000 0.771 203 P CB 0.976 32.708 31.700 0.054 0.000 0.858 204 A N 2.003 124.842 122.820 0.031 0.000 2.382 204 A HA 0.121 4.441 4.320 0.000 0.000 0.228 204 A C 0.584 178.157 177.584 -0.019 0.000 1.217 204 A CA 0.343 52.375 52.037 -0.008 0.000 0.923 204 A CB 0.040 19.008 19.000 -0.053 0.000 0.979 204 A HN 0.300 nan 8.150 nan 0.000 0.515 205 K N 0.941 121.357 120.400 0.026 0.000 2.118 205 K HA 0.436 4.756 4.320 0.000 0.000 0.254 205 K C -0.341 176.264 176.600 0.008 0.000 0.961 205 K CA -0.587 55.704 56.287 0.006 0.000 0.876 205 K CB 1.006 33.546 32.500 0.066 0.000 1.077 205 K HN 0.304 nan 8.250 nan 0.000 0.440 206 R N 1.615 121.986 120.500 -0.216 0.000 2.623 206 R HA 0.070 4.410 4.340 0.000 0.000 0.271 206 R C 0.113 176.353 176.300 -0.101 0.000 1.043 206 R CA 0.423 56.292 56.100 -0.385 0.000 1.083 206 R CB 0.059 29.812 30.300 -0.912 0.000 0.974 206 R HN 0.813 nan 8.270 nan 0.000 0.436 207 H N -2.046 116.994 119.070 -0.051 0.000 2.902 207 H HA 0.173 4.729 4.556 0.000 0.000 0.297 207 H C 0.705 176.060 175.328 0.044 0.000 1.406 207 H CA -0.347 55.744 56.048 0.072 0.000 1.134 207 H CB 0.221 30.032 29.762 0.081 0.000 1.833 207 H HN 0.608 nan 8.280 nan 0.000 0.527 208 T N -1.276 113.434 114.554 0.260 0.000 2.034 208 T HA -0.414 3.936 4.350 0.000 0.000 0.116 208 T C 1.913 176.634 174.700 0.034 0.000 1.803 208 T CA 3.891 66.082 62.100 0.150 0.000 0.811 208 T CB -2.172 66.821 68.868 0.208 0.000 0.788 208 T HN 1.371 nan 8.240 nan 0.000 0.415 209 V N 1.777 121.688 119.914 -0.005 0.000 3.041 209 V HA 0.149 4.269 4.120 0.000 0.000 0.260 209 V C 1.597 177.631 176.094 -0.101 0.000 1.105 209 V CA 1.684 63.955 62.300 -0.048 0.000 1.125 209 V CB -1.436 30.365 31.823 -0.037 0.000 0.730 209 V HN 0.969 nan 8.190 nan 0.000 0.479 210 N N 0.045 118.639 118.700 -0.177 0.000 2.321 210 N HA 0.210 4.950 4.740 0.000 0.000 0.242 210 N C 0.216 175.632 175.510 -0.157 0.000 1.141 210 N CA 0.203 53.142 53.050 -0.184 0.000 0.864 210 N CB 0.482 38.822 38.487 -0.245 0.000 1.100 210 N HN 0.317 nan 8.380 nan 0.000 0.510 211 S N 0.647 116.303 115.700 -0.073 0.000 2.565 211 S HA 0.014 4.484 4.470 0.000 0.000 0.274 211 S C 1.102 175.627 174.600 -0.126 0.000 1.309 211 S CA -0.696 57.518 58.200 0.023 0.000 1.043 211 S CB 0.633 63.914 63.200 0.134 0.000 0.939 211 S HN 0.521 nan 8.310 nan 0.000 0.504 212 E N 3.187 123.197 120.200 -0.317 0.000 2.502 212 E HA 0.021 4.371 4.350 0.000 0.000 0.194 212 E C -0.737 175.508 176.600 -0.592 0.000 1.062 212 E CA 0.299 56.410 56.400 -0.482 0.000 0.867 212 E CB -0.055 29.338 29.700 -0.511 0.000 0.888 212 E HN 0.492 nan 8.360 nan 0.000 0.510 213 F N 1.003 120.936 119.950 -0.029 0.000 2.483 213 F HA 0.515 5.042 4.527 0.000 0.000 0.329 213 F C -0.012 175.747 175.800 -0.069 0.000 1.064 213 F CA -1.551 56.401 58.000 -0.079 0.000 0.986 213 F CB 1.349 40.258 39.000 -0.152 0.000 1.218 213 F HN -0.196 nan 8.300 nan 0.000 0.484 214 D N 0.935 121.405 120.400 0.117 0.000 2.764 214 D HA 0.163 4.803 4.640 0.000 0.000 0.227 214 D C 0.409 176.717 176.300 0.012 0.000 1.347 214 D CA -0.380 53.640 54.000 0.033 0.000 0.953 214 D CB 1.388 42.199 40.800 0.018 0.000 1.476 214 D HN 0.403 nan 8.370 nan 0.000 0.585 215 I N 3.977 124.528 120.570 -0.031 0.000 2.502 215 I HA -0.192 3.978 4.170 0.000 0.000 0.258 215 I C 1.701 177.827 176.117 0.015 0.000 1.172 215 I CA 1.738 63.022 61.300 -0.027 0.000 1.430 215 I CB 0.074 38.042 38.000 -0.055 0.000 1.086 215 I HN 0.369 nan 8.210 nan 0.000 0.440 216 K N -0.343 120.064 120.400 0.012 0.000 2.217 216 K HA -0.082 4.238 4.320 0.000 0.000 0.202 216 K C 1.881 178.495 176.600 0.022 0.000 1.051 216 K CA 1.069 57.367 56.287 0.017 0.000 0.952 216 K CB -0.062 32.444 32.500 0.011 0.000 0.736 216 K HN 0.485 nan 8.250 nan 0.000 0.453 217 Q N -0.021 119.795 119.800 0.025 0.000 2.425 217 Q HA 0.144 4.484 4.340 0.000 0.000 0.204 217 Q C -0.235 175.785 176.000 0.034 0.000 0.933 217 Q CA 0.199 56.019 55.803 0.028 0.000 0.939 217 Q CB 0.495 29.252 28.738 0.032 0.000 1.044 217 Q HN 0.243 nan 8.270 nan 0.000 0.513 218 I N 0.593 121.187 120.570 0.040 0.000 2.304 218 I HA 0.084 4.254 4.170 0.000 0.000 0.291 218 I C 0.529 176.675 176.117 0.049 0.000 1.018 218 I CA -0.096 61.233 61.300 0.048 0.000 1.260 218 I CB 1.753 39.792 38.000 0.066 0.000 1.390 218 I HN 0.001 nan 8.210 nan 0.000 0.475 219 S N 3.054 118.776 115.700 0.037 0.000 2.456 219 S HA 0.086 4.556 4.470 0.000 0.000 0.224 219 S C 0.495 175.112 174.600 0.029 0.000 1.035 219 S CA 0.166 58.385 58.200 0.032 0.000 0.940 219 S CB 0.233 63.447 63.200 0.023 0.000 0.799 219 S HN 0.816 nan 8.310 nan 0.000 0.508 220 S N 0.372 116.088 115.700 0.027 0.000 2.567 220 S HA 0.604 5.074 4.470 0.000 0.000 0.270 220 S C -1.696 172.913 174.600 0.014 0.000 1.152 220 S CA -0.979 57.232 58.200 0.018 0.000 0.835 220 S CB 0.751 63.957 63.200 0.009 0.000 1.115 220 S HN -0.032 nan 8.310 nan 0.000 0.459 221 L N 2.000 123.223 121.223 0.001 0.000 2.357 221 L HA 0.643 4.983 4.340 0.000 0.000 0.273 221 L C -2.089 174.775 176.870 -0.011 0.000 1.080 221 L CA -1.759 53.077 54.840 -0.007 0.000 0.803 221 L CB 0.111 42.151 42.059 -0.032 0.000 1.174 221 L HN 0.635 nan 8.230 nan 0.000 0.443 222 P HA 0.053 nan 4.420 nan 0.000 0.267 222 P C -0.519 176.776 177.300 -0.008 0.000 1.200 222 P CA -0.305 62.792 63.100 -0.006 0.000 0.772 222 P CB 0.411 32.109 31.700 -0.004 0.000 0.855 223 Q N 1.435 121.233 119.800 -0.003 0.000 2.286 223 Q HA 0.311 4.651 4.340 0.000 0.000 0.267 223 Q C -1.252 174.751 176.000 0.006 0.000 1.028 223 Q CA -0.150 55.652 55.803 -0.002 0.000 0.901 223 Q CB 0.295 29.033 28.738 0.001 0.000 1.183 223 Q HN 0.205 nan 8.270 nan 0.000 0.392 224 V N 4.679 124.597 119.914 0.007 0.000 2.709 224 V HA 0.465 4.585 4.120 0.000 0.000 0.308 224 V C -0.617 175.489 176.094 0.020 0.000 1.062 224 V CA -0.822 61.490 62.300 0.019 0.000 0.901 224 V CB 2.190 34.030 31.823 0.029 0.000 1.003 224 V HN 0.848 nan 8.190 nan 0.000 0.425 225 D N 2.676 123.090 120.400 0.023 0.000 2.531 225 D HA 0.674 5.314 4.640 0.000 0.000 0.244 225 D C -1.048 175.267 176.300 0.025 0.000 1.090 225 D CA -0.339 53.673 54.000 0.019 0.000 0.989 225 D CB 3.087 43.891 40.800 0.008 0.000 1.433 225 D HN 0.320 nan 8.370 nan 0.000 0.492 226 I N 0.763 121.344 120.570 0.019 0.000 2.465 226 I HA 0.536 4.706 4.170 0.000 0.000 0.291 226 I C -0.428 175.683 176.117 -0.011 0.000 1.014 226 I CA -0.715 60.602 61.300 0.027 0.000 1.093 226 I CB 2.026 40.060 38.000 0.057 0.000 1.267 226 I HN 0.273 nan 8.210 nan 0.000 0.431 227 A N 5.313 128.102 122.820 -0.052 0.000 2.342 227 A HA 0.638 4.958 4.320 0.000 0.000 0.323 227 A C -1.511 176.070 177.584 -0.004 0.000 1.125 227 A CA -0.404 51.514 52.037 -0.199 0.000 0.785 227 A CB 0.858 19.362 19.000 -0.826 0.000 1.221 227 A HN 0.625 nan 8.150 nan 0.000 0.463 228 Y N 1.370 121.646 120.300 -0.039 0.000 2.320 228 Y HA 0.541 5.091 4.550 0.000 0.000 0.324 228 Y C 0.733 176.780 175.900 0.245 0.000 1.190 228 Y CA 0.624 58.805 58.100 0.134 0.000 1.215 228 Y CB 1.497 40.050 38.460 0.155 0.000 1.221 228 Y HN 0.652 nan 8.280 nan 0.000 0.486 229 S N 4.359 120.129 115.700 0.117 0.000 2.536 229 S HA 0.801 5.271 4.470 0.000 0.000 0.298 229 S C -1.817 172.954 174.600 0.286 0.000 1.083 229 S CA -0.296 57.979 58.200 0.126 0.000 0.995 229 S CB 0.651 63.990 63.200 0.231 0.000 1.058 229 S HN 0.640 nan 8.310 nan 0.000 0.488 230 Y N -0.835 119.578 120.300 0.188 0.000 2.814 230 Y HA 0.600 5.150 4.550 0.000 0.000 0.348 230 Y C -0.094 175.882 175.900 0.126 0.000 1.245 230 Y CA -1.217 56.989 58.100 0.176 0.000 1.086 230 Y CB -0.026 38.550 38.460 0.193 0.000 1.373 230 Y HN 0.732 nan 8.280 nan 0.000 0.451 231 G N 1.224 110.198 108.800 0.289 0.000 2.398 231 G HA2 0.315 4.275 3.960 0.000 0.000 0.246 231 G HA3 0.315 4.275 3.960 0.000 0.000 0.246 231 G C 0.064 175.057 174.900 0.154 0.000 1.289 231 G CA 0.564 45.759 45.100 0.159 0.000 0.869 231 G HN 1.191 nan 8.290 nan 0.000 0.543 232 N N -0.946 117.786 118.700 0.053 0.000 2.800 232 N HA -0.223 4.517 4.740 0.000 0.000 0.250 232 N C 0.305 175.802 175.510 -0.021 0.000 1.078 232 N CA 0.935 54.012 53.050 0.044 0.000 0.804 232 N CB -1.196 37.354 38.487 0.105 0.000 1.135 232 N HN 0.615 nan 8.380 nan 0.000 0.565 233 V N 0.675 120.443 119.914 -0.244 0.000 2.843 233 V HA 0.452 4.572 4.120 0.000 0.000 0.305 233 V C 1.043 177.061 176.094 -0.127 0.000 1.065 233 V CA 0.841 62.876 62.300 -0.442 0.000 1.116 233 V CB 0.997 32.351 31.823 -0.782 0.000 0.968 233 V HN 0.405 nan 8.190 nan 0.000 0.487 234 T N 1.807 116.341 114.554 -0.033 0.000 2.938 234 T HA 0.405 4.755 4.350 0.000 0.000 0.285 234 T C 0.522 175.290 174.700 0.114 0.000 1.028 234 T CA -0.008 62.110 62.100 0.031 0.000 1.005 234 T CB 1.392 70.287 68.868 0.045 0.000 1.157 234 T HN 0.771 nan 8.240 nan 0.000 0.550 235 D N -0.516 119.945 120.400 0.100 0.000 2.378 235 D HA 0.000 4.640 4.640 0.000 0.000 0.227 235 D C 1.469 177.899 176.300 0.216 0.000 1.012 235 D CA 0.354 54.461 54.000 0.178 0.000 0.905 235 D CB -0.803 40.020 40.800 0.038 0.000 0.895 235 D HN 0.521 nan 8.370 nan 0.000 0.532 236 T N 0.173 114.809 114.554 0.136 0.000 2.635 236 T HA -0.194 4.156 4.350 0.000 0.000 0.267 236 T C 2.058 176.798 174.700 0.067 0.000 1.040 236 T CA 2.222 64.374 62.100 0.087 0.000 1.156 236 T CB -0.532 68.374 68.868 0.063 0.000 0.863 236 T HN 0.447 nan 8.240 nan 0.000 0.430 237 A N 0.002 122.832 122.820 0.018 0.000 1.969 237 A HA -0.012 4.308 4.320 0.000 0.000 0.218 237 A C 2.025 179.557 177.584 -0.086 0.000 1.169 237 A CA 1.180 53.175 52.037 -0.071 0.000 0.635 237 A CB -0.906 18.002 19.000 -0.154 0.000 0.810 237 A HN 0.582 nan 8.150 nan 0.000 0.445 238 Y N 0.419 120.726 120.300 0.013 0.000 2.114 238 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 238 Y C 2.444 178.341 175.900 -0.006 0.000 1.143 238 Y CA 2.011 60.108 58.100 -0.005 0.000 1.135 238 Y CB -0.292 38.147 38.460 -0.036 0.000 0.980 238 Y HN 0.204 nan 8.280 nan 0.000 0.499 239 K N -0.265 120.236 120.400 0.168 0.000 2.097 239 K HA -0.114 4.206 4.320 0.000 0.000 0.205 239 K C 2.368 179.002 176.600 0.057 0.000 1.050 239 K CA 1.028 57.369 56.287 0.090 0.000 0.938 239 K CB -0.365 32.178 32.500 0.071 0.000 0.718 239 K HN 0.286 nan 8.250 nan 0.000 0.442 240 A N 1.136 123.983 122.820 0.045 0.000 1.930 240 A HA -0.131 4.190 4.320 0.000 0.000 0.217 240 A C 1.986 179.581 177.584 0.019 0.000 1.175 240 A CA 1.142 53.194 52.037 0.025 0.000 0.627 240 A CB -0.316 18.693 19.000 0.015 0.000 0.815 240 A HN 0.073 nan 8.150 nan 0.000 0.443 241 L N -0.545 120.688 121.223 0.017 0.000 2.056 241 L HA -0.038 4.302 4.340 0.000 0.000 0.207 241 L C 2.956 179.840 176.870 0.023 0.000 1.078 241 L CA 1.807 56.654 54.840 0.012 0.000 0.749 241 L CB -1.481 40.579 42.059 0.001 0.000 0.901 241 L HN 0.409 nan 8.230 nan 0.000 0.433 242 A N -1.235 121.607 122.820 0.037 0.000 1.877 242 A HA -0.257 4.063 4.320 0.000 0.000 0.216 242 A C 2.244 179.845 177.584 0.027 0.000 1.186 242 A CA 1.533 53.591 52.037 0.036 0.000 0.620 242 A CB -0.507 18.521 19.000 0.047 0.000 0.822 242 A HN 0.467 nan 8.150 nan 0.000 0.443 243 Q N -0.916 118.901 119.800 0.027 0.000 2.181 243 Q HA -0.203 4.137 4.340 0.000 0.000 0.205 243 Q C 1.579 177.589 176.000 0.016 0.000 0.980 243 Q CA 1.652 57.468 55.803 0.021 0.000 0.862 243 Q CB -0.189 28.561 28.738 0.021 0.000 0.905 243 Q HN 0.754 nan 8.270 nan 0.000 0.429 244 N N -1.169 117.539 118.700 0.014 0.000 2.383 244 N HA 0.039 4.779 4.740 0.000 0.000 0.192 244 N C 0.127 175.643 175.510 0.009 0.000 1.141 244 N CA 0.769 53.825 53.050 0.010 0.000 0.851 244 N CB 0.548 39.038 38.487 0.007 0.000 0.976 244 N HN 0.262 nan 8.380 nan 0.000 0.465 245 G N -1.516 107.291 108.800 0.012 0.000 2.154 245 G HA2 -0.147 3.813 3.960 0.000 0.000 0.186 245 G HA3 -0.147 3.813 3.960 0.000 0.000 0.186 245 G C 0.081 174.988 174.900 0.013 0.000 1.000 245 G CA -0.138 44.969 45.100 0.012 0.000 0.664 245 G HN 0.585 nan 8.290 nan 0.000 0.513 246 A N 0.405 123.234 122.820 0.016 0.000 2.492 246 A HA 0.595 4.915 4.320 0.000 0.000 0.254 246 A C 1.469 179.065 177.584 0.020 0.000 1.091 246 A CA 0.725 52.772 52.037 0.017 0.000 0.768 246 A CB 0.411 19.423 19.000 0.021 0.000 1.028 246 A HN 0.158 nan 8.150 nan 0.000 0.498 247 K N 1.004 121.415 120.400 0.018 0.000 2.296 247 K HA 0.184 4.504 4.320 0.000 0.000 0.200 247 K C 0.604 177.219 176.600 0.024 0.000 1.048 247 K CA 1.339 57.638 56.287 0.020 0.000 0.966 247 K CB -0.134 32.377 32.500 0.017 0.000 0.754 247 K HN 0.849 nan 8.250 nan 0.000 0.466 248 A N 0.551 123.386 122.820 0.025 0.000 2.549 248 A HA 0.659 4.979 4.320 0.000 0.000 0.297 248 A C -1.361 176.239 177.584 0.027 0.000 1.061 248 A CA -0.701 51.350 52.037 0.024 0.000 0.690 248 A CB 1.246 20.263 19.000 0.029 0.000 1.287 248 A HN 0.084 nan 8.150 nan 0.000 0.402 249 L N 2.789 124.025 121.223 0.022 0.000 2.305 249 L HA 0.427 4.767 4.340 0.000 0.000 0.284 249 L C -0.751 176.140 176.870 0.035 0.000 1.013 249 L CA -0.821 54.046 54.840 0.044 0.000 0.819 249 L CB 1.530 43.642 42.059 0.089 0.000 1.227 249 L HN 0.520 nan 8.230 nan 0.000 0.417 250 I N 2.667 123.265 120.570 0.047 0.000 2.379 250 I HA 0.077 4.247 4.170 0.000 0.000 0.290 250 I C 0.220 176.387 176.117 0.084 0.000 1.063 250 I CA -0.241 61.083 61.300 0.040 0.000 1.351 250 I CB 0.298 38.326 38.000 0.047 0.000 1.410 250 I HN 0.533 nan 8.210 nan 0.000 0.505 251 H N 6.589 125.659 119.070 -0.001 0.000 2.846 251 H HA 0.497 5.053 4.556 0.000 0.000 0.278 251 H C -0.036 175.286 175.328 -0.009 0.000 1.117 251 H CA -0.681 55.395 56.048 0.048 0.000 1.406 251 H CB 0.829 30.567 29.762 -0.040 0.000 1.445 251 H HN 0.659 nan 8.280 nan 0.000 0.469 252 A N 5.244 127.832 122.820 -0.388 0.000 2.990 252 A HA 0.409 4.729 4.320 0.000 0.000 0.282 252 A C 1.110 178.266 177.584 -0.713 0.000 1.688 252 A CA 0.026 51.810 52.037 -0.421 0.000 1.391 252 A CB -0.971 17.942 19.000 -0.145 0.000 1.112 252 A HN 0.893 nan 8.150 nan 0.000 0.588 253 G N 1.115 109.294 108.800 -1.035 0.000 2.634 253 G HA2 0.416 4.376 3.960 0.000 0.000 0.255 253 G HA3 0.416 4.376 3.960 0.000 0.000 0.255 253 G C 0.534 175.046 174.900 -0.647 0.000 1.205 253 G CA 0.331 45.008 45.100 -0.706 0.000 0.884 253 G HN 0.841 nan 8.290 nan 0.000 0.549 254 T N -1.305 113.022 114.554 -0.379 0.000 2.913 254 T HA 0.501 4.851 4.350 0.000 0.000 0.297 254 T C 1.427 175.978 174.700 -0.249 0.000 1.029 254 T CA 0.585 62.451 62.100 -0.391 0.000 1.104 254 T CB 0.923 69.757 68.868 -0.057 0.000 0.964 254 T HN 2.220 nan 8.240 nan 0.000 0.532 255 G N 2.688 111.357 108.800 -0.219 0.000 2.622 255 G HA2 -0.346 3.614 3.960 0.000 0.000 0.307 255 G HA3 -0.346 3.614 3.960 0.000 0.000 0.307 255 G C 0.373 175.207 174.900 -0.111 0.000 1.226 255 G CA 0.295 45.324 45.100 -0.118 0.000 0.997 255 G HN 1.016 nan 8.290 nan 0.000 0.551 256 N N 2.942 121.606 118.700 -0.060 0.000 3.245 256 N HA 0.330 5.070 4.740 0.000 0.000 0.296 256 N C 1.440 176.949 175.510 -0.001 0.000 1.254 256 N CA 1.294 54.324 53.050 -0.032 0.000 1.190 256 N CB -0.889 37.586 38.487 -0.021 0.000 1.460 256 N HN 1.810 nan 8.380 nan 0.000 0.538 257 G N 1.254 110.032 108.800 -0.037 0.000 2.296 257 G HA2 -0.291 3.669 3.960 0.000 0.000 0.282 257 G HA3 -0.291 3.669 3.960 0.000 0.000 0.282 257 G C 0.199 175.169 174.900 0.116 0.000 1.014 257 G CA 0.519 45.619 45.100 0.001 0.000 0.812 257 G HN 0.471 nan 8.290 nan 0.000 0.508 258 S N -1.448 114.294 115.700 0.069 0.000 2.563 258 S HA 0.377 4.847 4.470 0.000 0.000 0.284 258 S C 0.549 175.221 174.600 0.121 0.000 1.331 258 S CA 0.068 58.315 58.200 0.078 0.000 1.047 258 S CB 1.886 65.103 63.200 0.029 0.000 0.859 258 S HN 0.692 nan 8.310 nan 0.000 0.514 259 V N 2.490 122.398 119.914 -0.010 0.000 2.444 259 V HA 0.344 4.464 4.120 0.000 0.000 0.294 259 V C 0.390 176.427 176.094 -0.094 0.000 1.022 259 V CA -0.847 61.353 62.300 -0.166 0.000 0.850 259 V CB 1.692 33.330 31.823 -0.309 0.000 0.992 259 V HN 0.943 nan 8.190 nan 0.000 0.426 260 S N 3.363 119.003 115.700 -0.099 0.000 2.558 260 S HA -0.019 4.451 4.470 0.000 0.000 0.293 260 S C 1.714 176.273 174.600 -0.069 0.000 1.292 260 S CA 0.318 58.477 58.200 -0.068 0.000 1.063 260 S CB 0.770 63.925 63.200 -0.074 0.000 0.831 260 S HN 1.240 nan 8.310 nan 0.000 0.499 261 S N 5.100 120.778 115.700 -0.037 0.000 2.419 261 S HA -0.142 4.328 4.470 0.000 0.000 0.235 261 S C 1.614 176.193 174.600 -0.034 0.000 1.019 261 S CA 0.927 59.111 58.200 -0.027 0.000 0.982 261 S CB -0.381 62.811 63.200 -0.013 0.000 0.789 261 S HN 0.857 nan 8.310 nan 0.000 0.490 262 R N 0.307 120.783 120.500 -0.040 0.000 2.235 262 R HA 0.145 4.485 4.340 0.000 0.000 0.213 262 R C 1.450 177.711 176.300 -0.065 0.000 1.059 262 R CA 0.971 57.047 56.100 -0.040 0.000 0.997 262 R CB -0.266 30.017 30.300 -0.029 0.000 0.884 262 R HN 0.398 nan 8.270 nan 0.000 0.462 263 V N -0.505 119.342 119.914 -0.112 0.000 3.523 263 V HA -0.041 4.080 4.120 0.000 0.000 0.255 263 V C 2.035 177.995 176.094 -0.222 0.000 1.226 263 V CA 0.423 62.600 62.300 -0.206 0.000 1.092 263 V CB 0.721 32.349 31.823 -0.326 0.000 0.817 263 V HN 0.009 nan 8.190 nan 0.000 0.458 264 V N 1.283 121.125 119.914 -0.121 0.000 2.252 264 V HA -0.202 3.918 4.120 0.000 0.000 0.249 264 V C 0.096 176.217 176.094 0.045 0.000 1.056 264 V CA 2.852 65.153 62.300 0.001 0.000 1.022 264 V CB -1.732 30.128 31.823 0.062 0.000 0.641 264 V HN 0.504 nan 8.190 nan 0.000 0.445 265 P HA -0.135 nan 4.420 nan 0.000 0.215 265 P C 1.686 178.990 177.300 0.006 0.000 1.153 265 P CA 1.953 65.061 63.100 0.014 0.000 0.853 265 P CB -0.199 31.500 31.700 -0.003 0.000 0.788 266 A N -0.837 121.960 122.820 -0.039 0.000 1.940 266 A HA -0.191 4.129 4.320 0.000 0.000 0.219 266 A C 2.008 179.560 177.584 -0.055 0.000 1.176 266 A CA 1.630 53.636 52.037 -0.051 0.000 0.631 266 A CB -1.554 17.392 19.000 -0.091 0.000 0.814 266 A HN 0.087 nan 8.150 nan 0.000 0.446 267 L N -0.406 120.763 121.223 -0.090 0.000 2.131 267 L HA -0.083 4.257 4.340 0.000 0.000 0.206 267 L C 2.633 179.639 176.870 0.226 0.000 1.087 267 L CA 1.622 56.410 54.840 -0.087 0.000 0.767 267 L CB -1.118 40.698 42.059 -0.406 0.000 0.917 267 L HN 0.481 nan 8.230 nan 0.000 0.441 268 Q N -0.877 119.108 119.800 0.308 0.000 2.061 268 Q HA -0.293 4.047 4.340 0.000 0.000 0.204 268 Q C 2.141 178.216 176.000 0.125 0.000 0.984 268 Q CA 1.904 57.844 55.803 0.229 0.000 0.846 268 Q CB -0.264 28.531 28.738 0.095 0.000 0.902 268 Q HN 0.563 nan 8.270 nan 0.000 0.421 269 Q N 0.261 120.107 119.800 0.077 0.000 2.119 269 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 269 Q C 1.998 178.030 176.000 0.053 0.000 0.972 269 Q CA 0.706 56.538 55.803 0.048 0.000 0.847 269 Q CB 0.112 28.867 28.738 0.029 0.000 0.903 269 Q HN 0.250 nan 8.270 nan 0.000 0.433 270 L N 1.022 122.278 121.223 0.054 0.000 2.131 270 L HA -0.154 4.186 4.340 0.000 0.000 0.210 270 L C 2.476 179.387 176.870 0.068 0.000 1.092 270 L CA 1.668 56.536 54.840 0.047 0.000 0.759 270 L CB -0.913 41.160 42.059 0.024 0.000 0.903 270 L HN 0.207 nan 8.230 nan 0.000 0.435 271 R N -0.007 120.564 120.500 0.119 0.000 2.073 271 R HA -0.128 4.212 4.340 0.000 0.000 0.229 271 R C 2.194 178.547 176.300 0.089 0.000 1.120 271 R CA 1.375 57.562 56.100 0.145 0.000 0.967 271 R CB -0.189 30.286 30.300 0.291 0.000 0.862 271 R HN 0.107 nan 8.270 nan 0.000 0.436 272 K N 0.049 120.491 120.400 0.069 0.000 2.160 272 K HA -0.084 4.236 4.320 0.000 0.000 0.206 272 K C 1.134 177.754 176.600 0.034 0.000 1.047 272 K CA 1.752 58.062 56.287 0.038 0.000 0.930 272 K CB -0.131 32.385 32.500 0.026 0.000 0.720 272 K HN 0.203 nan 8.250 nan 0.000 0.450 273 N N -0.902 117.821 118.700 0.038 0.000 2.449 273 N HA 0.077 4.817 4.740 0.000 0.000 0.191 273 N C 0.430 175.959 175.510 0.032 0.000 1.161 273 N CA 0.841 53.910 53.050 0.031 0.000 0.863 273 N CB 1.060 39.565 38.487 0.030 0.000 0.980 273 N HN 0.316 nan 8.380 nan 0.000 0.458 274 G N -1.145 107.679 108.800 0.039 0.000 2.175 274 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 274 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 274 G C 0.087 175.011 174.900 0.040 0.000 0.982 274 G CA 0.180 45.302 45.100 0.037 0.000 0.641 274 G HN 0.314 nan 8.290 nan 0.000 0.527 275 T N 2.726 117.306 114.554 0.043 0.000 2.749 275 T HA 0.486 4.836 4.350 0.000 0.000 0.295 275 T C 0.262 174.986 174.700 0.041 0.000 0.936 275 T CA -0.290 61.832 62.100 0.037 0.000 1.060 275 T CB 1.458 70.347 68.868 0.033 0.000 0.904 275 T HN 0.225 nan 8.240 nan 0.000 0.500 276 Q N 2.730 122.550 119.800 0.034 0.000 2.311 276 Q HA 0.193 4.533 4.340 0.000 0.000 0.272 276 Q C -0.207 175.786 176.000 -0.012 0.000 1.012 276 Q CA 0.024 55.846 55.803 0.032 0.000 0.891 276 Q CB 0.666 29.423 28.738 0.031 0.000 1.201 276 Q HN 0.479 nan 8.270 nan 0.000 0.391 277 I N 4.844 125.389 120.570 -0.042 0.000 2.328 277 I HA 0.350 4.520 4.170 0.000 0.000 0.287 277 I C 0.169 176.161 176.117 -0.210 0.000 1.012 277 I CA -0.543 60.627 61.300 -0.217 0.000 1.195 277 I CB 0.514 38.147 38.000 -0.612 0.000 1.350 277 I HN 0.454 nan 8.210 nan 0.000 0.464 278 I N 6.475 126.938 120.570 -0.177 0.000 2.382 278 I HA 0.326 4.496 4.170 0.000 0.000 0.285 278 I C 0.471 176.497 176.117 -0.151 0.000 1.007 278 I CA -0.619 60.555 61.300 -0.210 0.000 1.142 278 I CB 0.923 38.766 38.000 -0.263 0.000 1.289 278 I HN 0.322 nan 8.210 nan 0.000 0.453 279 R N 4.389 124.814 120.500 -0.124 0.000 2.325 279 R HA 0.259 4.599 4.340 0.000 0.000 0.323 279 R C 0.123 176.393 176.300 -0.049 0.000 1.177 279 R CA -0.056 56.033 56.100 -0.018 0.000 1.018 279 R CB 0.970 31.299 30.300 0.049 0.000 1.070 279 R HN 0.585 nan 8.270 nan 0.000 0.495 280 S N 1.435 117.079 115.700 -0.093 0.000 2.623 280 S HA 0.581 5.051 4.470 0.000 0.000 0.287 280 S C -0.147 174.347 174.600 -0.176 0.000 1.123 280 S CA -0.388 57.766 58.200 -0.077 0.000 1.016 280 S CB 1.106 64.284 63.200 -0.036 0.000 1.233 280 S HN 0.618 nan 8.310 nan 0.000 0.512 281 S N -0.655 114.952 115.700 -0.155 0.000 2.625 281 S HA 0.428 4.898 4.470 0.000 0.000 0.271 281 S C -1.077 173.407 174.600 -0.193 0.000 1.161 281 S CA -0.574 57.463 58.200 -0.271 0.000 0.820 281 S CB 0.703 63.770 63.200 -0.221 0.000 1.137 281 S HN 0.976 nan 8.310 nan 0.000 0.470 282 H N -0.578 118.390 119.070 -0.171 0.000 2.577 282 H HA 0.656 5.213 4.556 0.000 0.000 0.306 282 H C -0.526 174.784 175.328 -0.030 0.000 1.109 282 H CA -0.720 55.279 56.048 -0.082 0.000 1.063 282 H CB -0.450 29.241 29.762 -0.119 0.000 1.535 282 H HN 0.329 nan 8.280 nan 0.000 0.532 283 V N 1.595 121.494 119.914 -0.024 0.000 2.225 283 V HA 0.176 4.296 4.120 0.000 0.000 0.264 283 V C -0.011 176.082 176.094 -0.001 0.000 1.067 283 V CA -0.414 61.884 62.300 -0.003 0.000 0.903 283 V CB 0.093 31.879 31.823 -0.063 0.000 1.136 283 V HN 0.648 nan 8.190 nan 0.000 0.456 284 N N 1.384 120.093 118.700 0.016 0.000 2.204 284 N HA 0.125 4.865 4.740 0.000 0.000 0.219 284 N C 1.464 176.952 175.510 -0.038 0.000 1.151 284 N CA -0.159 52.894 53.050 0.005 0.000 0.867 284 N CB 0.705 39.211 38.487 0.031 0.000 1.043 284 N HN 0.540 nan 8.380 nan 0.000 0.516 285 Q N 0.049 119.817 119.800 -0.055 0.000 2.212 285 Q HA 0.176 4.516 4.340 0.000 0.000 0.199 285 Q C 0.659 176.559 176.000 -0.166 0.000 0.950 285 Q CA 0.557 56.302 55.803 -0.097 0.000 0.863 285 Q CB 0.506 29.198 28.738 -0.077 0.000 0.944 285 Q HN 0.357 nan 8.270 nan 0.000 0.465 286 G N -2.164 106.550 108.800 -0.143 0.000 2.489 286 G HA2 0.447 4.407 3.960 0.000 0.000 0.305 286 G HA3 0.447 4.407 3.960 0.000 0.000 0.305 286 G C -0.619 174.235 174.900 -0.077 0.000 1.311 286 G CA -0.256 44.718 45.100 -0.210 0.000 0.813 286 G HN 0.338 nan 8.290 nan 0.000 0.480 287 G N -1.462 107.336 108.800 -0.004 0.000 2.698 287 G HA2 0.494 4.454 3.960 0.000 0.000 0.233 287 G HA3 0.494 4.454 3.960 0.000 0.000 0.233 287 G C -0.251 174.814 174.900 0.276 0.000 1.352 287 G CA 0.659 45.815 45.100 0.093 0.000 0.879 287 G HN 2.395 nan 8.290 nan 0.000 0.567 288 F N -3.926 116.076 119.950 0.085 0.000 2.741 288 F HA 0.650 5.177 4.527 0.000 0.000 0.311 288 F C -0.377 175.479 175.800 0.094 0.000 1.149 288 F CA -1.400 56.641 58.000 0.068 0.000 0.930 288 F CB 0.888 39.857 39.000 -0.051 0.000 1.312 288 F HN 0.679 nan 8.300 nan 0.000 0.450 289 V N 3.069 123.186 119.914 0.338 0.000 2.432 289 V HA 0.304 4.424 4.120 0.000 0.000 0.271 289 V C -0.149 176.191 176.094 0.409 0.000 1.046 289 V CA -0.300 62.148 62.300 0.246 0.000 0.945 289 V CB 0.776 32.710 31.823 0.184 0.000 0.992 289 V HN 0.589 nan 8.190 nan 0.000 0.471 290 L N 5.525 126.908 121.223 0.267 0.000 2.305 290 L HA 0.411 4.751 4.340 0.000 0.000 0.281 290 L C 0.706 177.756 176.870 0.299 0.000 1.085 290 L CA 0.274 55.313 54.840 0.331 0.000 0.813 290 L CB 0.790 42.955 42.059 0.176 0.000 1.157 290 L HN 0.563 nan 8.230 nan 0.000 0.436 291 R N 3.619 124.351 120.500 0.387 0.000 2.489 291 R HA 0.049 4.389 4.340 0.000 0.000 0.287 291 R C 0.132 176.565 176.300 0.221 0.000 1.053 291 R CA 0.125 56.413 56.100 0.312 0.000 1.036 291 R CB 0.080 30.642 30.300 0.436 0.000 0.966 291 R HN 0.731 nan 8.270 nan 0.000 0.432 292 N N 1.150 119.948 118.700 0.163 0.000 2.878 292 N HA -0.238 4.502 4.740 0.000 0.000 0.247 292 N C 0.029 175.595 175.510 0.093 0.000 1.021 292 N CA 1.230 54.347 53.050 0.111 0.000 0.873 292 N CB -1.173 37.373 38.487 0.098 0.000 1.128 292 N HN 0.684 nan 8.380 nan 0.000 0.571 293 A N 0.417 123.300 122.820 0.105 0.000 1.859 293 A HA 0.047 4.367 4.320 0.000 0.000 0.212 293 A C 1.965 179.587 177.584 0.063 0.000 1.238 293 A CA 1.054 53.136 52.037 0.076 0.000 0.613 293 A CB -0.089 18.955 19.000 0.073 0.000 0.904 293 A HN 0.150 nan 8.150 nan 0.000 0.457 294 E N -0.210 120.035 120.200 0.075 0.000 2.076 294 E HA 0.009 4.359 4.350 0.000 0.000 0.190 294 E C 0.273 176.923 176.600 0.083 0.000 0.979 294 E CA 0.752 57.193 56.400 0.069 0.000 0.807 294 E CB 0.036 29.779 29.700 0.071 0.000 0.761 294 E HN 0.481 nan 8.360 nan 0.000 0.454 295 Q N -0.305 119.566 119.800 0.119 0.000 2.451 295 Q HA 0.340 4.680 4.340 0.000 0.000 0.281 295 Q C -2.482 173.561 176.000 0.071 0.000 1.099 295 Q CA -2.178 53.708 55.803 0.139 0.000 0.806 295 Q CB 2.141 31.082 28.738 0.339 0.000 1.419 295 Q HN -0.049 nan 8.270 nan 0.000 0.427 296 P HA 0.128 nan 4.420 nan 0.000 0.247 296 P C -0.258 176.944 177.300 -0.164 0.000 1.756 296 P CA -0.017 63.032 63.100 -0.085 0.000 1.117 296 P CB 0.337 31.964 31.700 -0.121 0.000 1.869 297 D N 1.266 121.643 120.400 -0.038 0.000 2.178 297 D HA -0.144 4.496 4.640 0.000 0.000 0.202 297 D C 1.077 177.319 176.300 -0.095 0.000 0.974 297 D CA 1.244 55.235 54.000 -0.016 0.000 0.841 297 D CB 0.042 40.914 40.800 0.121 0.000 0.953 297 D HN 0.291 nan 8.370 nan 0.000 0.478 298 D N 0.956 121.320 120.400 -0.060 0.000 2.084 298 D HA -0.115 4.525 4.640 0.000 0.000 0.194 298 D C 1.970 178.199 176.300 -0.119 0.000 0.990 298 D CA 0.752 54.717 54.000 -0.057 0.000 0.826 298 D CB -0.138 40.653 40.800 -0.015 0.000 0.971 298 D HN 0.140 nan 8.370 nan 0.000 0.453 299 K N 0.249 120.559 120.400 -0.150 0.000 2.034 299 K HA -0.166 4.154 4.320 0.000 0.000 0.214 299 K C 1.418 177.843 176.600 -0.292 0.000 1.051 299 K CA 1.478 57.651 56.287 -0.191 0.000 0.931 299 K CB 0.082 32.466 32.500 -0.192 0.000 0.715 299 K HN 0.016 nan 8.250 nan 0.000 0.446 300 N N 0.835 119.229 118.700 -0.510 0.000 2.467 300 N HA -0.075 4.665 4.740 0.000 0.000 0.184 300 N C -0.525 174.629 175.510 -0.593 0.000 1.106 300 N CA 0.660 53.234 53.050 -0.793 0.000 0.892 300 N CB 0.047 37.417 38.487 -1.861 0.000 0.969 300 N HN 0.203 nan 8.380 nan 0.000 0.454 301 D N -0.467 119.739 120.400 -0.323 0.000 2.699 301 D HA -0.164 4.476 4.640 0.000 0.000 0.239 301 D C -0.944 175.403 176.300 0.077 0.000 1.136 301 D CA 0.429 54.369 54.000 -0.100 0.000 0.668 301 D CB -0.835 39.938 40.800 -0.045 0.000 1.060 301 D HN 0.190 nan 8.370 nan 0.000 0.429 302 W N -0.598 120.672 121.300 -0.048 0.000 2.415 302 W HA 0.669 5.329 4.660 0.000 0.000 0.355 302 W C 0.464 176.927 176.519 -0.094 0.000 1.161 302 W CA -0.791 56.515 57.345 -0.065 0.000 1.315 302 W CB 0.529 29.952 29.460 -0.062 0.000 1.261 302 W HN -0.227 nan 8.180 nan 0.000 0.636 303 V N 1.667 121.640 119.914 0.099 0.000 2.667 303 V HA 0.474 4.594 4.120 0.000 0.000 0.308 303 V C -0.467 175.530 176.094 -0.161 0.000 1.048 303 V CA -1.151 61.090 62.300 -0.098 0.000 0.928 303 V CB 1.853 33.564 31.823 -0.188 0.000 1.004 303 V HN 0.216 nan 8.190 nan 0.000 0.444 304 V N 3.123 122.912 119.914 -0.208 0.000 2.435 304 V HA 0.557 4.677 4.120 0.000 0.000 0.290 304 V C 0.878 176.846 176.094 -0.210 0.000 1.030 304 V CA 0.191 62.426 62.300 -0.109 0.000 0.881 304 V CB 1.776 33.646 31.823 0.079 0.000 0.983 304 V HN 1.039 nan 8.190 nan 0.000 0.445 305 A N 4.313 127.044 122.820 -0.148 0.000 2.278 305 A HA 0.176 4.496 4.320 0.000 0.000 0.212 305 A C 1.102 178.940 177.584 0.424 0.000 1.213 305 A CA 1.015 53.004 52.037 -0.080 0.000 0.840 305 A CB -0.870 18.096 19.000 -0.058 0.000 0.866 305 A HN 1.221 nan 8.150 nan 0.000 0.489 306 H N -0.115 119.140 119.070 0.308 0.000 1.452 306 H HA -0.269 4.287 4.556 0.000 0.000 0.090 306 H C 0.573 176.158 175.328 0.429 0.000 0.629 306 H CA 1.736 58.041 56.048 0.429 0.000 1.901 306 H CB -1.061 28.963 29.762 0.438 0.000 2.257 306 H HN 0.615 nan 8.280 nan 0.000 0.961 307 D N 2.309 122.834 120.400 0.208 0.000 2.349 307 D HA 0.120 4.760 4.640 0.000 0.000 0.214 307 D C 0.634 177.091 176.300 0.262 0.000 1.063 307 D CA 0.071 54.221 54.000 0.251 0.000 0.847 307 D CB 0.014 40.997 40.800 0.305 0.000 0.933 307 D HN 0.239 nan 8.370 nan 0.000 0.513 308 L N 2.314 123.716 121.223 0.297 0.000 2.367 308 L HA 0.121 4.461 4.340 0.000 0.000 0.275 308 L C 0.769 177.758 176.870 0.198 0.000 1.129 308 L CA -0.761 54.232 54.840 0.255 0.000 0.839 308 L CB 0.505 42.784 42.059 0.366 0.000 1.133 308 L HN 0.014 nan 8.230 nan 0.000 0.453 309 N N 3.952 122.739 118.700 0.146 0.000 2.347 309 N HA 0.194 4.934 4.740 0.000 0.000 0.253 309 N C -2.227 173.362 175.510 0.131 0.000 1.274 309 N CA -1.548 51.571 53.050 0.115 0.000 0.941 309 N CB 0.046 38.586 38.487 0.089 0.000 1.200 309 N HN 0.154 nan 8.380 nan 0.000 0.514 310 P HA -0.170 nan 4.420 nan 0.000 0.215 310 P C 0.965 178.343 177.300 0.129 0.000 1.153 310 P CA 1.525 64.687 63.100 0.103 0.000 0.853 310 P CB 0.004 31.759 31.700 0.091 0.000 0.788 311 E N 0.245 120.523 120.200 0.129 0.000 2.285 311 E HA -0.129 4.221 4.350 0.000 0.000 0.194 311 E C 1.492 178.200 176.600 0.179 0.000 0.997 311 E CA 1.111 57.590 56.400 0.132 0.000 0.845 311 E CB -0.544 29.224 29.700 0.113 0.000 0.782 311 E HN 0.271 nan 8.360 nan 0.000 0.491 312 K N 0.694 121.219 120.400 0.209 0.000 2.098 312 K HA 0.159 4.479 4.320 0.000 0.000 0.203 312 K C 2.276 179.118 176.600 0.402 0.000 1.051 312 K CA 0.829 57.305 56.287 0.315 0.000 0.957 312 K CB -0.043 32.567 32.500 0.183 0.000 0.738 312 K HN 0.140 nan 8.250 nan 0.000 0.447 313 A N 1.817 124.852 122.820 0.359 0.000 1.940 313 A HA -0.213 4.107 4.320 0.000 0.000 0.219 313 A C 2.072 179.875 177.584 0.365 0.000 1.176 313 A CA 1.518 53.841 52.037 0.475 0.000 0.631 313 A CB -0.477 18.727 19.000 0.340 0.000 0.814 313 A HN 0.231 nan 8.150 nan 0.000 0.446 314 R N -0.348 120.288 120.500 0.226 0.000 2.073 314 R HA -0.117 4.223 4.340 0.000 0.000 0.234 314 R C 1.834 178.204 176.300 0.117 0.000 1.134 314 R CA 1.782 57.972 56.100 0.150 0.000 0.952 314 R CB -0.301 30.061 30.300 0.103 0.000 0.850 314 R HN 0.436 nan 8.270 nan 0.000 0.433 315 I N 1.143 121.791 120.570 0.131 0.000 2.226 315 I HA -0.248 3.922 4.170 0.000 0.000 0.245 315 I C 2.362 178.436 176.117 -0.072 0.000 1.100 315 I CA 0.883 62.218 61.300 0.058 0.000 1.374 315 I CB -1.042 37.035 38.000 0.130 0.000 1.057 315 I HN 0.307 nan 8.210 nan 0.000 0.413 316 L N 1.509 122.682 121.223 -0.083 0.000 2.027 316 L HA -0.079 4.261 4.340 0.000 0.000 0.206 316 L C 2.627 179.351 176.870 -0.244 0.000 1.074 316 L CA 2.157 56.803 54.840 -0.323 0.000 0.745 316 L CB -0.949 40.855 42.059 -0.424 0.000 0.898 316 L HN 0.175 nan 8.230 nan 0.000 0.433 317 A N -0.526 122.329 122.820 0.057 0.000 1.917 317 A HA -0.281 4.039 4.320 0.000 0.000 0.219 317 A C 2.294 179.866 177.584 -0.021 0.000 1.182 317 A CA 2.386 54.495 52.037 0.118 0.000 0.633 317 A CB -0.611 18.517 19.000 0.213 0.000 0.819 317 A HN 0.554 nan 8.150 nan 0.000 0.448 318 M N -0.932 118.647 119.600 -0.035 0.000 2.065 318 M HA -0.161 4.319 4.480 0.000 0.000 0.259 318 M C 2.179 178.404 176.300 -0.124 0.000 1.069 318 M CA 1.731 56.998 55.300 -0.055 0.000 1.110 318 M CB -0.605 31.973 32.600 -0.036 0.000 1.328 318 M HN 0.278 nan 8.290 nan 0.000 0.405 319 V N 0.302 120.078 119.914 -0.230 0.000 2.358 319 V HA -0.212 3.908 4.120 0.000 0.000 0.246 319 V C 2.638 178.326 176.094 -0.676 0.000 1.047 319 V CA 1.858 63.900 62.300 -0.431 0.000 1.035 319 V CB -1.158 30.308 31.823 -0.596 0.000 0.658 319 V HN 0.518 nan 8.190 nan 0.000 0.452 320 A N -0.595 121.832 122.820 -0.656 0.000 1.908 320 A HA -0.238 4.082 4.320 0.000 0.000 0.218 320 A C 2.169 179.661 177.584 -0.154 0.000 1.181 320 A CA 2.183 53.944 52.037 -0.461 0.000 0.627 320 A CB -0.502 18.353 19.000 -0.241 0.000 0.818 320 A HN 0.511 nan 8.150 nan 0.000 0.445 321 M N 0.213 119.746 119.600 -0.112 0.000 2.619 321 M HA -0.058 4.422 4.480 0.000 0.000 0.251 321 M C 1.847 178.134 176.300 -0.021 0.000 1.106 321 M CA 1.302 56.583 55.300 -0.032 0.000 1.086 321 M CB -0.245 32.349 32.600 -0.011 0.000 1.465 321 M HN 0.663 nan 8.290 nan 0.000 0.506 322 T N -2.571 111.956 114.554 -0.045 0.000 3.113 322 T HA 0.013 4.363 4.350 0.000 0.000 0.263 322 T C 1.530 176.252 174.700 0.037 0.000 1.143 322 T CA 0.689 62.786 62.100 -0.005 0.000 1.090 322 T CB 0.064 68.925 68.868 -0.011 0.000 0.922 322 T HN 0.375 nan 8.240 nan 0.000 0.521 323 K N -0.548 119.888 120.400 0.060 0.000 2.462 323 K HA 0.225 4.545 4.320 0.000 0.000 0.201 323 K C 0.387 177.033 176.600 0.076 0.000 1.268 323 K CA 0.206 56.553 56.287 0.099 0.000 0.933 323 K CB 1.302 33.925 32.500 0.205 0.000 1.162 323 K HN 0.256 nan 8.250 nan 0.000 0.527 324 T N -0.309 114.285 114.554 0.066 0.000 2.894 324 T HA 0.246 4.596 4.350 0.000 0.000 0.309 324 T C -1.203 173.523 174.700 0.043 0.000 1.208 324 T CA -0.439 61.694 62.100 0.056 0.000 1.016 324 T CB 1.931 70.841 68.868 0.070 0.000 1.192 324 T HN -0.016 nan 8.240 nan 0.000 0.491 325 Q N 1.456 121.280 119.800 0.039 0.000 2.110 325 Q HA 0.189 4.529 4.340 0.000 0.000 0.232 325 Q C -0.866 175.156 176.000 0.038 0.000 0.810 325 Q CA -0.431 55.394 55.803 0.037 0.000 1.083 325 Q CB 0.764 29.521 28.738 0.031 0.000 1.193 325 Q HN 0.550 nan 8.270 nan 0.000 0.471 326 D N -0.128 120.296 120.400 0.040 0.000 2.312 326 D HA 0.106 4.746 4.640 0.000 0.000 0.252 326 D C 0.582 176.906 176.300 0.040 0.000 1.150 326 D CA 0.294 54.317 54.000 0.037 0.000 0.870 326 D CB 1.620 42.442 40.800 0.037 0.000 1.153 326 D HN -0.078 nan 8.370 nan 0.000 0.457 327 S N 3.035 118.756 115.700 0.034 0.000 2.383 327 S HA -0.130 4.340 4.470 0.000 0.000 0.227 327 S C 1.558 176.165 174.600 0.011 0.000 1.026 327 S CA 0.845 59.063 58.200 0.030 0.000 0.981 327 S CB 0.128 63.349 63.200 0.034 0.000 0.818 327 S HN 0.399 nan 8.310 nan 0.000 0.472 328 K N 1.482 121.890 120.400 0.014 0.000 2.148 328 K HA 0.089 4.409 4.320 0.000 0.000 0.204 328 K C 2.054 178.667 176.600 0.022 0.000 1.050 328 K CA 0.842 57.135 56.287 0.009 0.000 0.942 328 K CB -0.214 32.302 32.500 0.027 0.000 0.724 328 K HN 0.194 nan 8.250 nan 0.000 0.446 329 E N 0.175 120.399 120.200 0.040 0.000 2.107 329 E HA -0.083 4.267 4.350 0.000 0.000 0.191 329 E C 1.969 178.614 176.600 0.074 0.000 0.982 329 E CA 0.697 57.134 56.400 0.061 0.000 0.809 329 E CB -0.040 29.697 29.700 0.062 0.000 0.756 329 E HN 0.264 nan 8.360 nan 0.000 0.459 330 L N 0.688 121.954 121.223 0.072 0.000 2.083 330 L HA -0.227 4.113 4.340 0.000 0.000 0.209 330 L C 2.679 179.632 176.870 0.139 0.000 1.083 330 L CA 1.024 55.940 54.840 0.128 0.000 0.752 330 L CB -0.243 41.892 42.059 0.127 0.000 0.899 330 L HN 0.116 nan 8.230 nan 0.000 0.433 331 Q N 0.166 119.942 119.800 -0.041 0.000 2.079 331 Q HA -0.208 4.132 4.340 0.000 0.000 0.200 331 Q C 2.300 178.111 176.000 -0.315 0.000 0.974 331 Q CA 1.483 57.094 55.803 -0.320 0.000 0.840 331 Q CB -0.212 28.215 28.738 -0.519 0.000 0.898 331 Q HN 0.135 nan 8.270 nan 0.000 0.430 332 R N 0.206 120.683 120.500 -0.038 0.000 2.096 332 R HA -0.140 4.200 4.340 0.000 0.000 0.240 332 R C 2.173 178.599 176.300 0.211 0.000 1.139 332 R CA 1.840 58.037 56.100 0.162 0.000 0.952 332 R CB -0.659 29.733 30.300 0.153 0.000 0.854 332 R HN 0.463 nan 8.270 nan 0.000 0.436 333 I N -0.090 120.587 120.570 0.178 0.000 2.286 333 I HA -0.266 3.904 4.170 0.000 0.000 0.248 333 I C 1.964 178.169 176.117 0.147 0.000 1.115 333 I CA 1.168 62.595 61.300 0.212 0.000 1.392 333 I CB -0.321 37.728 38.000 0.082 0.000 1.065 333 I HN 0.068 nan 8.210 nan 0.000 0.418 334 F N -0.470 119.523 119.950 0.072 0.000 2.502 334 F HA -0.144 4.383 4.527 0.000 0.000 0.298 334 F C 1.673 177.558 175.800 0.143 0.000 1.111 334 F CA 0.913 58.956 58.000 0.072 0.000 1.445 334 F CB -0.092 38.858 39.000 -0.083 0.000 1.081 334 F HN 0.167 nan 8.300 nan 0.000 0.558 335 W N -0.167 121.197 121.300 0.107 0.000 3.278 335 W HA 0.167 4.827 4.660 0.000 0.000 0.308 335 W C 1.383 177.859 176.519 -0.072 0.000 1.253 335 W CA 0.064 57.336 57.345 -0.121 0.000 1.759 335 W CB -0.565 28.812 29.460 -0.138 0.000 1.093 335 W HN 0.163 nan 8.180 nan 0.000 0.648 336 E N -2.338 118.011 120.200 0.248 0.000 2.441 336 E HA 0.041 4.391 4.350 0.000 0.000 0.212 336 E C -0.162 176.427 176.600 -0.018 0.000 0.840 336 E CA 0.284 56.724 56.400 0.066 0.000 1.143 336 E CB 0.627 30.324 29.700 -0.004 0.000 1.153 336 E HN -0.047 nan 8.360 nan 0.000 0.539 337 Y N 0.000 120.368 120.300 0.114 0.000 2.660 337 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 337 Y CA 0.000 58.197 58.100 0.161 0.000 1.940 337 Y CB 0.000 38.545 38.460 0.142 0.000 1.050 337 Y HN 0.000 nan 8.280 nan 0.000 0.758