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 3o4w_1_A DATA FIRST_RESID 2 DATA SEQUENCE VRLGPKKPPA RKGSMADVPA NLMEQIHGLE TLFTVSSEKM RSIVKHFISE DATA SEQUENCE LDKGLSKKGG NIPMIPGWVV EYPTGKETGD FLALDLGGTN LRVVLVKLGG DATA SEQUENCE NHDFDTTQNK YRLPDHLRTG TSEQLWSFIA KCLKEFVDEW YPDGVSEPLP DATA SEQUENCE LGFTFSYPAS QKKINSGVLQ RWTKGFDIEG VEGHDVVPML QEQIEKLNIP DATA SEQUENCE INVVALINDT TGTLVASLYT DPQTKMGIII GTGVNGAYYD VVSGIEKLEG DATA SEQUENCE LLPEDIGPDS PMAINCEYGS FDNEHLVLPR TKYDVIIDEE SPRPGQQAFE DATA SEQUENCE KMTSGYYLGE IMRLVLLDLY DSGFIFKDQD ISKLKEAYVM DTSYPSKIED DATA SEQUENCE DPFENLEDTD DLFKTNLNIE TTVVERKLIR KLAELVGTRA ARLTVCGVSA DATA SEQUENCE ICDKRGYKTA HIAADGSVFN RYPGYKEKAA QALKDIYNWD VEKMEDHPIQ DATA SEQUENCE LVAAEDGSGV GAAIIACLTQ KRLAAGKSVG IKGE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.103 176.094 0.015 0.000 1.182 2 V CA 0.000 62.306 62.300 0.010 0.000 1.235 2 V CB 0.000 31.827 31.823 0.007 0.000 1.184 3 R N -0.128 120.385 120.500 0.022 0.000 3.853 3 R HA -0.216 4.176 4.340 0.087 0.000 0.440 3 R C 0.823 177.150 176.300 0.045 0.000 0.241 3 R CA 1.814 57.936 56.100 0.037 0.000 1.395 3 R CB -1.452 28.867 30.300 0.031 0.000 0.984 3 R HN 0.816 nan 8.270 nan 0.000 0.570 4 L N 1.997 123.243 121.223 0.039 0.000 2.653 4 L HA 0.205 4.597 4.340 0.087 0.000 0.232 4 L C 1.212 178.081 176.870 -0.001 0.000 1.169 4 L CA 0.570 55.423 54.840 0.020 0.000 0.951 4 L CB -0.721 41.330 42.059 -0.012 0.000 1.181 4 L HN 0.890 nan 8.230 nan 0.000 0.460 5 G N 1.978 110.780 108.800 0.002 0.000 2.877 5 G HA2 -0.234 3.778 3.960 0.087 0.000 0.279 5 G HA3 -0.234 3.778 3.960 0.087 0.000 0.279 5 G C -1.448 173.445 174.900 -0.011 0.000 1.431 5 G CA -0.211 44.886 45.100 -0.004 0.000 0.883 5 G HN 0.249 nan 8.290 nan 0.000 0.547 6 P HA 0.075 nan 4.420 nan 0.000 0.227 6 P C 0.642 177.930 177.300 -0.021 0.000 1.161 6 P CA 0.906 63.997 63.100 -0.015 0.000 0.788 6 P CB 0.232 31.925 31.700 -0.011 0.000 0.822 7 K N 0.981 121.367 120.400 -0.023 0.000 2.118 7 K HA 0.227 4.599 4.320 0.087 0.000 0.264 7 K C 0.439 177.018 176.600 -0.036 0.000 1.000 7 K CA -0.678 55.593 56.287 -0.026 0.000 0.929 7 K CB 1.043 33.529 32.500 -0.023 0.000 1.021 7 K HN -0.147 nan 8.250 nan 0.000 0.463 8 K N 2.889 123.265 120.400 -0.040 0.000 2.451 8 K HA 0.071 4.443 4.320 0.087 0.000 0.280 8 K C -2.195 174.369 176.600 -0.059 0.000 1.020 8 K CA -1.275 54.981 56.287 -0.052 0.000 1.008 8 K CB 0.276 32.746 32.500 -0.050 0.000 0.917 8 K HN 0.227 nan 8.250 nan 0.000 0.478 9 P HA 0.121 nan 4.420 nan 0.000 0.269 9 P C -2.506 174.744 177.300 -0.085 0.000 1.215 9 P CA -0.991 62.051 63.100 -0.096 0.000 0.780 9 P CB -0.122 31.483 31.700 -0.158 0.000 0.898 10 P HA 0.102 nan 4.420 nan 0.000 0.268 10 P C -0.500 176.757 177.300 -0.071 0.000 1.208 10 P CA 0.010 63.075 63.100 -0.058 0.000 0.777 10 P CB 0.195 31.868 31.700 -0.046 0.000 0.875 11 A N 2.995 125.784 122.820 -0.053 0.000 2.498 11 A HA 0.159 4.531 4.320 0.087 0.000 0.239 11 A C 0.729 178.283 177.584 -0.050 0.000 1.068 11 A CA -0.297 51.709 52.037 -0.052 0.000 0.766 11 A CB -0.159 18.823 19.000 -0.030 0.000 1.003 11 A HN 0.654 nan 8.150 nan 0.000 0.497 12 R N 1.676 122.142 120.500 -0.057 0.000 2.756 12 R HA 0.108 4.500 4.340 0.087 0.000 0.264 12 R C 0.013 176.303 176.300 -0.016 0.000 1.026 12 R CA -0.287 55.790 56.100 -0.038 0.000 1.121 12 R CB 0.299 30.581 30.300 -0.030 0.000 0.999 12 R HN 0.512 nan 8.270 nan 0.000 0.449 13 K N 1.337 121.734 120.400 -0.005 0.000 2.057 13 K HA -0.027 4.345 4.320 0.087 0.000 0.207 13 K C 1.098 177.701 176.600 0.005 0.000 1.049 13 K CA 1.554 57.842 56.287 0.002 0.000 0.931 13 K CB -0.846 31.658 32.500 0.007 0.000 0.714 13 K HN 1.022 nan 8.250 nan 0.000 0.440 14 G N 1.445 110.249 108.800 0.007 0.000 2.256 14 G HA2 -0.266 3.746 3.960 0.087 0.000 0.272 14 G HA3 -0.266 3.746 3.960 0.087 0.000 0.272 14 G C 0.071 174.976 174.900 0.007 0.000 1.076 14 G CA 0.545 45.649 45.100 0.006 0.000 0.882 14 G HN 0.371 nan 8.290 nan 0.000 0.497 15 S N -0.689 115.017 115.700 0.009 0.000 2.558 15 S HA 0.452 4.974 4.470 0.087 0.000 0.288 15 S C 1.537 176.139 174.600 0.004 0.000 1.318 15 S CA 0.163 58.368 58.200 0.009 0.000 1.056 15 S CB 0.233 63.439 63.200 0.010 0.000 0.853 15 S HN 0.296 nan 8.310 nan 0.000 0.505 16 M N 4.216 123.818 119.600 0.003 0.000 2.405 16 M HA 0.219 4.751 4.480 0.087 0.000 0.292 16 M C 1.767 178.064 176.300 -0.004 0.000 1.111 16 M CA 0.063 55.359 55.300 -0.007 0.000 0.979 16 M CB -0.957 31.635 32.600 -0.013 0.000 1.426 16 M HN 0.816 nan 8.290 nan 0.000 0.509 17 A N 1.427 124.250 122.820 0.004 0.000 1.972 17 A HA -0.166 4.206 4.320 0.087 0.000 0.219 17 A C 1.577 179.163 177.584 0.004 0.000 1.169 17 A CA 2.100 54.141 52.037 0.007 0.000 0.635 17 A CB -0.527 18.479 19.000 0.009 0.000 0.810 17 A HN 0.573 nan 8.150 nan 0.000 0.446 18 D N -0.677 119.723 120.400 0.001 0.000 2.339 18 D HA 0.093 4.785 4.640 0.087 0.000 0.217 18 D C 0.142 176.440 176.300 -0.003 0.000 1.050 18 D CA -0.022 53.979 54.000 0.001 0.000 0.856 18 D CB -0.618 40.184 40.800 0.003 0.000 0.922 18 D HN 0.134 nan 8.370 nan 0.000 0.518 19 V N 2.843 122.750 119.914 -0.011 0.000 2.508 19 V HA 0.204 4.376 4.120 0.087 0.000 0.281 19 V C -1.778 174.307 176.094 -0.016 0.000 1.041 19 V CA -1.257 61.030 62.300 -0.022 0.000 1.016 19 V CB 0.749 32.545 31.823 -0.046 0.000 0.984 19 V HN 0.100 nan 8.190 nan 0.000 0.478 20 P HA 0.137 nan 4.420 nan 0.000 0.270 20 P C 0.715 178.014 177.300 -0.002 0.000 1.223 20 P CA -0.096 63.006 63.100 0.003 0.000 0.785 20 P CB 0.769 32.477 31.700 0.014 0.000 0.923 21 A N 2.864 125.690 122.820 0.011 0.000 1.917 21 A HA -0.279 4.093 4.320 0.087 0.000 0.219 21 A C 1.850 179.442 177.584 0.013 0.000 1.182 21 A CA 2.376 54.423 52.037 0.016 0.000 0.633 21 A CB -1.461 17.555 19.000 0.028 0.000 0.819 21 A HN 0.745 nan 8.150 nan 0.000 0.448 22 N N 0.260 118.981 118.700 0.037 0.000 2.216 22 N HA -0.067 4.725 4.740 0.087 0.000 0.183 22 N C 1.577 177.092 175.510 0.010 0.000 1.017 22 N CA 1.556 54.651 53.050 0.074 0.000 0.861 22 N CB -0.825 37.757 38.487 0.159 0.000 0.986 22 N HN 0.475 nan 8.380 nan 0.000 0.428 23 L N -0.681 120.540 121.223 -0.004 0.000 2.093 23 L HA 0.015 4.407 4.340 0.087 0.000 0.208 23 L C 2.373 179.146 176.870 -0.162 0.000 1.085 23 L CA 0.959 55.747 54.840 -0.086 0.000 0.755 23 L CB -0.226 41.802 42.059 -0.052 0.000 0.904 23 L HN 0.164 nan 8.230 nan 0.000 0.435 24 M N 0.086 119.602 119.600 -0.140 0.000 2.159 24 M HA -0.258 4.274 4.480 0.087 0.000 0.263 24 M C 2.011 178.123 176.300 -0.313 0.000 1.063 24 M CA 1.727 56.881 55.300 -0.242 0.000 1.110 24 M CB -0.306 32.196 32.600 -0.163 0.000 1.374 24 M HN 0.143 nan 8.290 nan 0.000 0.411 25 E N -0.912 119.206 120.200 -0.136 0.000 2.110 25 E HA -0.243 4.160 4.350 0.087 0.000 0.193 25 E C 1.848 178.357 176.600 -0.151 0.000 0.988 25 E CA 1.249 57.613 56.400 -0.060 0.000 0.804 25 E CB 0.066 29.749 29.700 -0.028 0.000 0.745 25 E HN 0.524 nan 8.360 nan 0.000 0.458 26 Q N 0.110 119.740 119.800 -0.285 0.000 2.172 26 Q HA -0.097 4.295 4.340 0.087 0.000 0.200 26 Q C 2.320 178.190 176.000 -0.216 0.000 0.964 26 Q CA 0.879 56.473 55.803 -0.349 0.000 0.855 26 Q CB -0.137 28.242 28.738 -0.598 0.000 0.918 26 Q HN 0.471 nan 8.270 nan 0.000 0.444 27 I N 0.558 120.987 120.570 -0.235 0.000 2.179 27 I HA -0.276 3.946 4.170 0.087 0.000 0.242 27 I C 2.178 178.221 176.117 -0.124 0.000 1.088 27 I CA 1.073 62.256 61.300 -0.196 0.000 1.357 27 I CB -0.414 37.434 38.000 -0.254 0.000 1.051 27 I HN 0.239 nan 8.210 nan 0.000 0.409 28 H N 0.477 119.520 119.070 -0.045 0.000 2.422 28 H HA -0.093 4.515 4.556 0.087 0.000 0.298 28 H C 2.330 177.643 175.328 -0.026 0.000 1.098 28 H CA 1.473 57.504 56.048 -0.028 0.000 1.315 28 H CB -0.769 28.975 29.762 -0.031 0.000 1.382 28 H HN 0.383 nan 8.280 nan 0.000 0.523 29 G N 0.516 109.347 108.800 0.051 0.000 2.403 29 G HA2 -0.114 3.898 3.960 0.087 0.000 0.216 29 G HA3 -0.114 3.898 3.960 0.087 0.000 0.216 29 G C 1.923 176.841 174.900 0.029 0.000 1.154 29 G CA 0.273 45.382 45.100 0.015 0.000 0.784 29 G HN 0.282 nan 8.290 nan 0.000 0.538 30 L N 0.219 121.473 121.223 0.051 0.000 2.083 30 L HA -0.073 4.320 4.340 0.087 0.000 0.209 30 L C 2.838 179.830 176.870 0.203 0.000 1.083 30 L CA 1.237 56.178 54.840 0.169 0.000 0.752 30 L CB -0.442 41.708 42.059 0.151 0.000 0.899 30 L HN 0.282 nan 8.230 nan 0.000 0.433 31 E N -0.370 119.910 120.200 0.133 0.000 2.085 31 E HA -0.194 4.208 4.350 0.087 0.000 0.194 31 E C 2.137 178.789 176.600 0.086 0.000 0.994 31 E CA 1.811 58.288 56.400 0.128 0.000 0.801 31 E CB -0.185 29.590 29.700 0.125 0.000 0.743 31 E HN 0.435 nan 8.360 nan 0.000 0.453 32 T N 1.529 116.112 114.554 0.048 0.000 2.746 32 T HA -0.105 4.297 4.350 0.087 0.000 0.267 32 T C 1.961 176.630 174.700 -0.051 0.000 1.039 32 T CA 0.780 62.880 62.100 0.000 0.000 1.142 32 T CB -0.167 68.695 68.868 -0.010 0.000 0.866 32 T HN 0.070 nan 8.240 nan 0.000 0.444 33 L N -0.679 120.481 121.223 -0.105 0.000 2.046 33 L HA -0.022 4.370 4.340 0.087 0.000 0.208 33 L C 1.787 178.389 176.870 -0.447 0.000 1.077 33 L CA 1.440 56.076 54.840 -0.340 0.000 0.747 33 L CB -0.313 41.399 42.059 -0.579 0.000 0.896 33 L HN 0.253 nan 8.230 nan 0.000 0.432 34 F N -1.890 118.083 119.950 0.038 0.000 2.706 34 F HA 0.137 4.716 4.527 0.087 0.000 0.308 34 F C 1.137 176.954 175.800 0.028 0.000 1.095 34 F CA -0.340 57.682 58.000 0.036 0.000 1.244 34 F CB -0.083 38.936 39.000 0.032 0.000 1.063 34 F HN -0.239 nan 8.300 nan 0.000 0.582 35 T N 2.147 116.793 114.554 0.154 0.000 2.901 35 T HA 0.348 4.750 4.350 0.087 0.000 0.301 35 T C 0.028 174.769 174.700 0.069 0.000 1.012 35 T CA -0.039 62.122 62.100 0.102 0.000 1.135 35 T CB 1.380 70.289 68.868 0.069 0.000 0.936 35 T HN -0.275 nan 8.240 nan 0.000 0.539 36 V N 4.371 124.323 119.914 0.064 0.000 2.328 36 V HA 0.343 4.515 4.120 0.087 0.000 0.278 36 V C 0.715 176.822 176.094 0.021 0.000 1.021 36 V CA -0.953 61.374 62.300 0.044 0.000 0.838 36 V CB 0.905 32.763 31.823 0.058 0.000 0.999 36 V HN 1.084 nan 8.190 nan 0.000 0.447 37 S N 3.652 119.356 115.700 0.006 0.000 2.600 37 S HA 0.183 4.706 4.470 0.087 0.000 0.265 37 S C 1.339 175.923 174.600 -0.026 0.000 1.325 37 S CA 0.077 58.271 58.200 -0.010 0.000 1.002 37 S CB 1.250 64.441 63.200 -0.015 0.000 0.921 37 S HN 0.606 nan 8.310 nan 0.000 0.554 38 S N 1.393 117.067 115.700 -0.045 0.000 2.370 38 S HA -0.133 4.389 4.470 0.087 0.000 0.226 38 S C 1.718 176.271 174.600 -0.080 0.000 1.033 38 S CA 1.778 59.931 58.200 -0.078 0.000 1.011 38 S CB -0.672 62.472 63.200 -0.093 0.000 0.852 38 S HN 0.837 nan 8.310 nan 0.000 0.457 39 E N 1.257 121.421 120.200 -0.058 0.000 2.110 39 E HA -0.106 4.296 4.350 0.087 0.000 0.193 39 E C 2.007 178.583 176.600 -0.039 0.000 0.988 39 E CA 0.995 57.364 56.400 -0.052 0.000 0.804 39 E CB -0.178 29.498 29.700 -0.040 0.000 0.745 39 E HN 0.256 nan 8.360 nan 0.000 0.458 40 K N 0.519 120.904 120.400 -0.026 0.000 2.057 40 K HA -0.020 4.353 4.320 0.087 0.000 0.206 40 K C 1.843 178.444 176.600 0.002 0.000 1.050 40 K CA 1.344 57.626 56.287 -0.007 0.000 0.935 40 K CB -0.161 32.340 32.500 0.003 0.000 0.715 40 K HN 0.105 nan 8.250 nan 0.000 0.439 41 M N -0.016 119.575 119.600 -0.015 0.000 2.080 41 M HA -0.170 4.363 4.480 0.087 0.000 0.260 41 M C 2.230 178.500 176.300 -0.051 0.000 1.068 41 M CA 1.808 57.095 55.300 -0.021 0.000 1.109 41 M CB -0.359 32.207 32.600 -0.057 0.000 1.342 41 M HN 0.089 nan 8.290 nan 0.000 0.405 42 R N -0.505 119.941 120.500 -0.091 0.000 2.105 42 R HA -0.125 4.267 4.340 0.087 0.000 0.239 42 R C 2.541 178.814 176.300 -0.046 0.000 1.135 42 R CA 1.662 57.697 56.100 -0.108 0.000 0.967 42 R CB -0.471 29.754 30.300 -0.125 0.000 0.861 42 R HN 0.307 nan 8.270 nan 0.000 0.442 43 S N 0.668 116.358 115.700 -0.017 0.000 2.355 43 S HA -0.068 4.454 4.470 0.087 0.000 0.222 43 S C 1.911 176.552 174.600 0.070 0.000 1.031 43 S CA 0.948 59.157 58.200 0.015 0.000 0.993 43 S CB -0.059 63.144 63.200 0.005 0.000 0.859 43 S HN 0.194 nan 8.310 nan 0.000 0.453 44 I N 0.957 121.583 120.570 0.092 0.000 2.286 44 I HA -0.120 4.102 4.170 0.087 0.000 0.248 44 I C 2.212 178.444 176.117 0.193 0.000 1.115 44 I CA 0.829 62.246 61.300 0.196 0.000 1.392 44 I CB -0.281 37.849 38.000 0.217 0.000 1.065 44 I HN 0.189 nan 8.210 nan 0.000 0.418 45 V N 0.751 120.709 119.914 0.072 0.000 2.427 45 V HA -0.271 3.901 4.120 0.087 0.000 0.248 45 V C 2.397 178.499 176.094 0.013 0.000 1.051 45 V CA 1.758 64.053 62.300 -0.009 0.000 1.048 45 V CB -0.601 31.159 31.823 -0.105 0.000 0.666 45 V HN 0.370 nan 8.190 nan 0.000 0.456 46 K N -0.687 119.735 120.400 0.036 0.000 2.063 46 K HA -0.242 4.130 4.320 0.087 0.000 0.208 46 K C 2.258 178.926 176.600 0.113 0.000 1.048 46 K CA 1.948 58.263 56.287 0.046 0.000 0.928 46 K CB -0.299 32.227 32.500 0.043 0.000 0.713 46 K HN 0.521 nan 8.250 nan 0.000 0.442 47 H N -0.265 118.850 119.070 0.074 0.000 2.363 47 H HA -0.027 4.582 4.556 0.088 0.000 0.301 47 H C 1.663 177.082 175.328 0.151 0.000 1.074 47 H CA 1.437 57.561 56.048 0.127 0.000 1.354 47 H CB -0.245 29.630 29.762 0.187 0.000 1.397 47 H HN 0.178 nan 8.280 nan 0.000 0.516 48 F N 0.080 119.920 119.950 -0.182 0.000 2.126 48 F HA -0.218 4.360 4.527 0.085 0.000 0.299 48 F C 2.199 177.743 175.800 -0.426 0.000 1.096 48 F CA 1.178 58.753 58.000 -0.708 0.000 1.255 48 F CB -0.092 38.336 39.000 -0.953 0.000 0.997 48 F HN 0.156 nan 8.300 nan 0.000 0.479 49 I N -0.207 120.343 120.570 -0.034 0.000 2.226 49 I HA -0.354 3.868 4.170 0.087 0.000 0.245 49 I C 2.623 178.708 176.117 -0.054 0.000 1.100 49 I CA 1.511 62.764 61.300 -0.078 0.000 1.374 49 I CB -0.611 37.339 38.000 -0.082 0.000 1.057 49 I HN 0.219 nan 8.210 nan 0.000 0.413 50 S N 0.420 116.088 115.700 -0.052 0.000 2.382 50 S HA -0.189 4.334 4.470 0.087 0.000 0.228 50 S C 1.855 176.403 174.600 -0.087 0.000 1.027 50 S CA 1.095 59.261 58.200 -0.056 0.000 0.991 50 S CB -0.329 62.859 63.200 -0.019 0.000 0.823 50 S HN 0.406 nan 8.310 nan 0.000 0.469 51 E N 1.344 121.456 120.200 -0.146 0.000 2.216 51 E HA 0.121 4.524 4.350 0.087 0.000 0.192 51 E C 2.140 178.740 176.600 -0.000 0.000 0.988 51 E CA 0.487 56.833 56.400 -0.090 0.000 0.834 51 E CB -0.388 29.265 29.700 -0.077 0.000 0.772 51 E HN 0.561 nan 8.360 nan 0.000 0.479 52 L N 1.093 122.330 121.223 0.023 0.000 2.017 52 L HA -0.209 4.183 4.340 0.087 0.000 0.208 52 L C 2.081 178.971 176.870 0.033 0.000 1.073 52 L CA 1.205 56.076 54.840 0.051 0.000 0.745 52 L CB -0.363 41.694 42.059 -0.003 0.000 0.894 52 L HN -0.012 nan 8.230 nan 0.000 0.432 53 D N 0.026 120.428 120.400 0.003 0.000 2.097 53 D HA -0.206 4.486 4.640 0.087 0.000 0.195 53 D C 2.132 178.437 176.300 0.007 0.000 0.989 53 D CA 1.207 55.210 54.000 0.004 0.000 0.827 53 D CB -0.038 40.757 40.800 -0.008 0.000 0.966 53 D HN 0.177 nan 8.370 nan 0.000 0.456 54 K N 0.226 120.626 120.400 -0.000 0.000 2.057 54 K HA -0.079 4.294 4.320 0.087 0.000 0.207 54 K C 2.059 178.666 176.600 0.011 0.000 1.049 54 K CA 1.394 57.682 56.287 0.002 0.000 0.931 54 K CB -0.284 32.212 32.500 -0.008 0.000 0.714 54 K HN 0.126 nan 8.250 nan 0.000 0.440 55 G N 0.824 109.638 108.800 0.023 0.000 2.470 55 G HA2 -0.170 3.843 3.960 0.087 0.000 0.220 55 G HA3 -0.170 3.843 3.960 0.087 0.000 0.220 55 G C 1.313 176.225 174.900 0.020 0.000 1.121 55 G CA 0.417 45.534 45.100 0.029 0.000 0.766 55 G HN 0.226 nan 8.290 nan 0.000 0.553 56 L N 1.364 122.598 121.223 0.019 0.000 2.509 56 L HA 0.148 4.540 4.340 0.087 0.000 0.222 56 L C 1.875 178.746 176.870 0.001 0.000 1.123 56 L CA 0.025 54.868 54.840 0.005 0.000 0.856 56 L CB -0.123 41.943 42.059 0.013 0.000 0.985 56 L HN 0.283 nan 8.230 nan 0.000 0.456 57 S N -0.693 115.010 115.700 0.005 0.000 2.600 57 S HA 0.071 4.594 4.470 0.087 0.000 0.265 57 S C 1.086 175.689 174.600 0.005 0.000 1.325 57 S CA -0.518 57.684 58.200 0.004 0.000 1.002 57 S CB 1.097 64.300 63.200 0.005 0.000 0.921 57 S HN 0.098 nan 8.310 nan 0.000 0.554 58 K N 0.836 121.240 120.400 0.006 0.000 2.103 58 K HA -0.090 4.283 4.320 0.087 0.000 0.207 58 K C 2.062 178.667 176.600 0.007 0.000 1.048 58 K CA 1.486 57.778 56.287 0.007 0.000 0.930 58 K CB -0.220 32.285 32.500 0.008 0.000 0.716 58 K HN 0.584 nan 8.250 nan 0.000 0.444 59 K N 0.057 120.461 120.400 0.006 0.000 2.217 59 K HA -0.023 4.350 4.320 0.087 0.000 0.202 59 K C 0.845 177.449 176.600 0.006 0.000 1.051 59 K CA 0.500 56.791 56.287 0.005 0.000 0.952 59 K CB 0.022 32.525 32.500 0.005 0.000 0.736 59 K HN 0.327 nan 8.250 nan 0.000 0.453 60 G N -0.060 108.744 108.800 0.007 0.000 2.804 60 G HA2 -0.065 3.947 3.960 0.087 0.000 0.230 60 G HA3 -0.065 3.947 3.960 0.087 0.000 0.230 60 G C -0.009 174.896 174.900 0.008 0.000 1.386 60 G CA -0.613 44.492 45.100 0.009 0.000 0.875 60 G HN 0.525 nan 8.290 nan 0.000 0.557 61 G N -2.025 106.782 108.800 0.011 0.000 2.706 61 G HA2 0.576 4.588 3.960 0.087 0.000 0.307 61 G HA3 0.576 4.588 3.960 0.087 0.000 0.307 61 G C 0.471 175.379 174.900 0.014 0.000 1.307 61 G CA 0.605 45.710 45.100 0.008 0.000 0.790 61 G HN 0.770 nan 8.290 nan 0.000 0.503 62 N N -0.615 118.090 118.700 0.009 0.000 2.396 62 N HA 0.030 4.822 4.740 0.087 0.000 0.180 62 N C 0.802 176.343 175.510 0.050 0.000 1.028 62 N CA 0.542 53.601 53.050 0.014 0.000 0.893 62 N CB 0.041 38.517 38.487 -0.018 0.000 0.967 62 N HN 0.387 nan 8.380 nan 0.000 0.440 63 I N 1.836 122.448 120.570 0.070 0.000 2.352 63 I HA 0.111 4.333 4.170 0.087 0.000 0.290 63 I C -1.382 174.783 176.117 0.081 0.000 1.036 63 I CA -1.703 59.665 61.300 0.113 0.000 1.336 63 I CB 1.626 39.715 38.000 0.150 0.000 1.407 63 I HN -0.217 nan 8.210 nan 0.000 0.497 64 P HA -0.096 nan 4.420 nan 0.000 0.216 64 P C 0.419 177.736 177.300 0.027 0.000 1.153 64 P CA 0.971 64.096 63.100 0.041 0.000 0.848 64 P CB 0.098 31.817 31.700 0.033 0.000 0.787 65 M N -2.148 117.475 119.600 0.038 0.000 2.573 65 M HA -0.167 4.365 4.480 0.087 0.000 0.184 65 M C -0.667 175.607 176.300 -0.043 0.000 0.953 65 M CA 0.596 55.910 55.300 0.023 0.000 0.592 65 M CB -2.625 30.000 32.600 0.042 0.000 1.151 65 M HN 0.018 nan 8.290 nan 0.000 0.850 66 I N 2.097 122.628 120.570 -0.066 0.000 2.352 66 I HA 0.235 4.457 4.170 0.087 0.000 0.290 66 I C -1.618 174.385 176.117 -0.190 0.000 1.036 66 I CA -1.786 59.459 61.300 -0.093 0.000 1.336 66 I CB 1.076 39.040 38.000 -0.060 0.000 1.407 66 I HN 0.114 nan 8.210 nan 0.000 0.497 67 P HA 0.030 nan 4.420 nan 0.000 0.267 67 P C 0.777 177.768 177.300 -0.516 0.000 1.209 67 P CA 0.152 62.940 63.100 -0.520 0.000 0.763 67 P CB 0.791 32.006 31.700 -0.808 0.000 0.816 68 G N 1.875 110.412 108.800 -0.438 0.000 2.939 68 G HA2 -0.058 3.954 3.960 0.087 0.000 0.210 68 G HA3 -0.058 3.954 3.960 0.087 0.000 0.210 68 G C -0.100 174.746 174.900 -0.090 0.000 1.160 68 G CA -0.304 44.658 45.100 -0.231 0.000 0.770 68 G HN 0.625 nan 8.290 nan 0.000 0.543 69 W N -1.305 119.939 121.300 -0.093 0.000 4.141 69 W HA -0.198 4.505 4.660 0.072 0.000 0.336 69 W C -0.318 176.163 176.519 -0.063 0.000 1.258 69 W CA -0.364 56.940 57.345 -0.068 0.000 0.747 69 W CB -2.121 27.307 29.460 -0.055 0.000 2.338 69 W HN 0.034 nan 8.180 nan 0.000 1.410 70 V N 1.663 121.590 119.914 0.022 0.000 2.328 70 V HA 0.310 4.482 4.120 0.087 0.000 0.278 70 V C 0.757 176.880 176.094 0.048 0.000 1.021 70 V CA -0.064 62.255 62.300 0.033 0.000 0.838 70 V CB 1.176 32.988 31.823 -0.019 0.000 0.999 70 V HN 0.051 nan 8.190 nan 0.000 0.447 71 V N 1.822 121.774 119.914 0.064 0.000 3.121 71 V HA 0.532 4.704 4.120 0.087 0.000 0.344 71 V C 0.162 176.219 176.094 -0.062 0.000 1.390 71 V CA -0.007 62.303 62.300 0.017 0.000 1.177 71 V CB -0.664 31.190 31.823 0.052 0.000 1.163 71 V HN 0.934 nan 8.190 nan 0.000 0.484 72 E N -0.719 119.442 120.200 -0.065 0.000 2.423 72 E HA 0.479 4.882 4.350 0.087 0.000 0.280 72 E C -1.929 174.533 176.600 -0.231 0.000 1.030 72 E CA -1.038 55.222 56.400 -0.233 0.000 0.812 72 E CB 1.171 30.823 29.700 -0.080 0.000 1.313 72 E HN 0.127 nan 8.360 nan 0.000 0.456 73 Y N 0.370 120.593 120.300 -0.129 0.000 2.352 73 Y HA 0.395 4.995 4.550 0.084 0.000 0.326 73 Y C -1.954 173.938 175.900 -0.013 0.000 1.166 73 Y CA -2.351 55.651 58.100 -0.165 0.000 1.182 73 Y CB 0.349 38.644 38.460 -0.275 0.000 1.216 73 Y HN 0.337 nan 8.280 nan 0.000 0.474 74 P HA 0.068 nan 4.420 nan 0.000 0.272 74 P C 0.464 177.851 177.300 0.146 0.000 1.223 74 P CA -0.151 63.069 63.100 0.200 0.000 0.784 74 P CB 1.067 32.947 31.700 0.301 0.000 0.923 75 T N -2.977 111.633 114.554 0.094 0.000 3.014 75 T HA 0.282 4.684 4.350 0.087 0.000 0.250 75 T C 1.338 175.935 174.700 -0.172 0.000 1.060 75 T CA 0.755 62.856 62.100 0.001 0.000 1.040 75 T CB -0.623 68.243 68.868 -0.002 0.000 0.971 75 T HN 0.635 nan 8.240 nan 0.000 0.497 76 G N 1.442 110.044 108.800 -0.329 0.000 2.195 76 G HA2 -0.242 3.770 3.960 0.087 0.000 0.246 76 G HA3 -0.242 3.770 3.960 0.087 0.000 0.246 76 G C 0.791 175.294 174.900 -0.662 0.000 0.984 76 G CA 0.349 44.814 45.100 -1.058 0.000 0.633 76 G HN 0.485 nan 8.290 nan 0.000 0.525 77 K N 0.788 121.042 120.400 -0.244 0.000 2.358 77 K HA 0.359 4.731 4.320 0.087 0.000 0.197 77 K C 0.802 177.439 176.600 0.063 0.000 1.025 77 K CA -0.019 56.212 56.287 -0.094 0.000 1.104 77 K CB 0.276 32.731 32.500 -0.074 0.000 0.855 77 K HN 0.591 nan 8.250 nan 0.000 0.531 78 E N 0.743 121.044 120.200 0.169 0.000 2.442 78 E HA 0.055 4.457 4.350 0.087 0.000 0.262 78 E C 0.102 176.841 176.600 0.231 0.000 1.004 78 E CA 0.413 56.929 56.400 0.192 0.000 0.928 78 E CB 0.531 30.332 29.700 0.169 0.000 0.937 78 E HN 0.208 nan 8.360 nan 0.000 0.446 79 T N -0.659 114.031 114.554 0.226 0.000 2.896 79 T HA 0.860 5.262 4.350 0.087 0.000 0.297 79 T C 0.159 175.063 174.700 0.340 0.000 1.108 79 T CA -0.479 61.767 62.100 0.244 0.000 1.004 79 T CB 2.047 71.011 68.868 0.160 0.000 1.159 79 T HN 0.774 nan 8.240 nan 0.000 0.499 80 G N 0.607 109.556 108.800 0.249 0.000 2.353 80 G HA2 0.335 4.347 3.960 0.087 0.000 0.424 80 G HA3 0.335 4.347 3.960 0.087 0.000 0.424 80 G C -2.293 172.498 174.900 -0.182 0.000 1.320 80 G CA -0.962 44.155 45.100 0.027 0.000 0.995 80 G HN 0.833 nan 8.290 nan 0.000 0.580 81 D N 0.049 120.092 120.400 -0.594 0.000 2.256 81 D HA 0.738 5.431 4.640 0.087 0.000 0.240 81 D C -0.631 175.130 176.300 -0.898 0.000 1.062 81 D CA 0.324 54.054 54.000 -0.449 0.000 0.832 81 D CB 1.080 41.782 40.800 -0.163 0.000 1.135 81 D HN 0.284 nan 8.370 nan 0.000 0.484 82 F N 0.824 120.809 119.950 0.057 0.000 2.578 82 F HA 0.446 5.023 4.527 0.084 0.000 0.311 82 F C -0.115 175.706 175.800 0.034 0.000 1.094 82 F CA -0.938 57.077 58.000 0.025 0.000 0.923 82 F CB 1.284 40.275 39.000 -0.016 0.000 1.230 82 F HN -0.022 nan 8.300 nan 0.000 0.450 83 L N 2.242 123.571 121.223 0.177 0.000 2.360 83 L HA 0.896 5.288 4.340 0.087 0.000 0.271 83 L C -0.215 176.698 176.870 0.072 0.000 1.057 83 L CA -0.888 54.011 54.840 0.099 0.000 0.803 83 L CB 1.652 43.747 42.059 0.060 0.000 1.207 83 L HN 0.784 nan 8.230 nan 0.000 0.445 84 A N 2.439 125.269 122.820 0.017 0.000 2.435 84 A HA 0.801 5.173 4.320 0.087 0.000 0.304 84 A C -1.573 176.021 177.584 0.018 0.000 1.064 84 A CA -0.441 51.615 52.037 0.031 0.000 0.727 84 A CB 1.840 20.850 19.000 0.017 0.000 1.284 84 A HN 0.498 nan 8.150 nan 0.000 0.415 85 L N 1.268 122.552 121.223 0.101 0.000 2.385 85 L HA 0.787 5.179 4.340 0.087 0.000 0.273 85 L C -1.487 175.558 176.870 0.291 0.000 0.990 85 L CA -0.197 54.720 54.840 0.128 0.000 0.821 85 L CB 2.039 44.106 42.059 0.014 0.000 1.279 85 L HN 0.656 nan 8.230 nan 0.000 0.412 86 D N 4.099 124.652 120.400 0.255 0.000 2.471 86 D HA 0.306 4.998 4.640 0.087 0.000 0.245 86 D C -1.455 175.049 176.300 0.340 0.000 1.116 86 D CA -0.242 53.928 54.000 0.285 0.000 0.853 86 D CB 1.371 42.270 40.800 0.166 0.000 1.123 86 D HN 0.526 nan 8.370 nan 0.000 0.540 87 L N 4.578 126.090 121.223 0.480 0.000 2.268 87 L HA 0.703 5.095 4.340 0.087 0.000 0.289 87 L C 0.323 177.438 176.870 0.409 0.000 1.064 87 L CA 0.039 55.180 54.840 0.502 0.000 0.824 87 L CB 0.628 43.111 42.059 0.707 0.000 1.202 87 L HN 0.424 nan 8.230 nan 0.000 0.433 88 G N 2.501 111.505 108.800 0.341 0.000 2.642 88 G HA2 0.449 4.461 3.960 0.087 0.000 0.291 88 G HA3 0.449 4.461 3.960 0.087 0.000 0.291 88 G C 0.664 175.814 174.900 0.417 0.000 1.345 88 G CA -0.236 45.044 45.100 0.300 0.000 1.043 88 G HN 0.717 nan 8.290 nan 0.000 0.528 89 G N -1.461 107.524 108.800 0.307 0.000 2.403 89 G HA2 -0.014 3.998 3.960 0.087 0.000 0.216 89 G HA3 -0.014 3.998 3.960 0.087 0.000 0.216 89 G C 1.605 176.514 174.900 0.015 0.000 1.154 89 G CA 2.174 47.400 45.100 0.209 0.000 0.784 89 G HN 0.981 nan 8.290 nan 0.000 0.538 90 T N -2.302 112.276 114.554 0.040 0.000 2.990 90 T HA 0.219 4.621 4.350 0.087 0.000 0.250 90 T C 0.521 175.238 174.700 0.029 0.000 1.041 90 T CA 0.426 62.519 62.100 -0.012 0.000 1.010 90 T CB 0.017 68.882 68.868 -0.005 0.000 1.003 90 T HN 0.551 nan 8.240 nan 0.000 0.499 91 N N -0.222 118.541 118.700 0.105 0.000 2.708 91 N HA 0.525 5.317 4.740 0.087 0.000 0.257 91 N C -1.932 173.718 175.510 0.234 0.000 1.373 91 N CA -1.185 51.960 53.050 0.158 0.000 0.843 91 N CB 1.223 39.788 38.487 0.131 0.000 1.503 91 N HN 0.108 nan 8.380 nan 0.000 0.504 92 L N 0.175 121.585 121.223 0.312 0.000 2.307 92 L HA 0.589 4.982 4.340 0.087 0.000 0.284 92 L C -0.325 176.726 176.870 0.302 0.000 1.023 92 L CA -0.421 54.621 54.840 0.336 0.000 0.810 92 L CB 1.156 43.455 42.059 0.399 0.000 1.231 92 L HN 0.788 nan 8.230 nan 0.000 0.423 93 R N 3.866 124.497 120.500 0.219 0.000 2.393 93 R HA 0.749 5.141 4.340 0.087 0.000 0.310 93 R C -1.741 174.615 176.300 0.094 0.000 0.968 93 R CA -0.628 55.558 56.100 0.144 0.000 0.867 93 R CB 1.501 31.857 30.300 0.093 0.000 1.124 93 R HN 0.573 nan 8.270 nan 0.000 0.450 94 V N 5.381 125.307 119.914 0.020 0.000 2.448 94 V HA 0.427 4.599 4.120 0.087 0.000 0.295 94 V C -0.692 175.185 176.094 -0.361 0.000 1.025 94 V CA -0.695 61.468 62.300 -0.227 0.000 0.859 94 V CB 1.845 33.425 31.823 -0.406 0.000 0.988 94 V HN 0.524 nan 8.190 nan 0.000 0.431 95 V N 5.802 125.548 119.914 -0.280 0.000 2.531 95 V HA 0.460 4.632 4.120 0.087 0.000 0.301 95 V C -0.531 175.517 176.094 -0.076 0.000 1.034 95 V CA -0.691 61.522 62.300 -0.146 0.000 0.865 95 V CB 1.846 33.638 31.823 -0.053 0.000 0.995 95 V HN 0.672 nan 8.190 nan 0.000 0.424 96 L N 6.455 127.729 121.223 0.086 0.000 2.260 96 L HA 0.607 4.999 4.340 0.087 0.000 0.289 96 L C -0.367 176.563 176.870 0.101 0.000 1.057 96 L CA 0.312 55.260 54.840 0.180 0.000 0.811 96 L CB 1.277 43.520 42.059 0.307 0.000 1.184 96 L HN 0.492 nan 8.230 nan 0.000 0.429 97 V N 5.619 125.599 119.914 0.109 0.000 2.398 97 V HA 0.401 4.573 4.120 0.087 0.000 0.286 97 V C -0.027 176.162 176.094 0.158 0.000 1.026 97 V CA -0.800 61.563 62.300 0.104 0.000 0.868 97 V CB 1.420 33.257 31.823 0.023 0.000 0.982 97 V HN 0.701 nan 8.190 nan 0.000 0.443 98 K N 5.593 126.090 120.400 0.163 0.000 2.316 98 K HA 0.546 4.919 4.320 0.087 0.000 0.267 98 K C -0.962 175.772 176.600 0.223 0.000 1.025 98 K CA -0.570 55.816 56.287 0.166 0.000 0.896 98 K CB 0.809 33.381 32.500 0.120 0.000 1.124 98 K HN 0.621 nan 8.250 nan 0.000 0.451 99 L N 3.738 125.113 121.223 0.253 0.000 2.331 99 L HA 0.219 4.612 4.340 0.087 0.000 0.278 99 L C 1.486 178.514 176.870 0.263 0.000 1.106 99 L CA -0.243 54.754 54.840 0.262 0.000 0.824 99 L CB 1.346 43.527 42.059 0.205 0.000 1.142 99 L HN 0.954 nan 8.230 nan 0.000 0.443 100 G N 1.060 110.032 108.800 0.287 0.000 2.712 100 G HA2 0.218 4.230 3.960 0.087 0.000 0.212 100 G HA3 0.218 4.230 3.960 0.087 0.000 0.212 100 G C 1.092 176.088 174.900 0.161 0.000 1.142 100 G CA 0.517 45.733 45.100 0.192 0.000 0.789 100 G HN 0.987 nan 8.290 nan 0.000 0.535 101 G N -0.119 108.804 108.800 0.204 0.000 2.159 101 G HA2 -0.251 3.762 3.960 0.087 0.000 0.256 101 G HA3 -0.251 3.762 3.960 0.087 0.000 0.256 101 G C 0.321 175.201 174.900 -0.033 0.000 0.977 101 G CA 0.259 45.413 45.100 0.092 0.000 0.652 101 G HN 0.472 nan 8.290 nan 0.000 0.531 102 N N 0.628 119.306 118.700 -0.036 0.000 2.646 102 N HA 0.234 5.026 4.740 0.087 0.000 0.296 102 N C 0.269 175.756 175.510 -0.038 0.000 1.886 102 N CA -0.194 52.814 53.050 -0.069 0.000 0.855 102 N CB 0.175 38.678 38.487 0.026 0.000 1.336 102 N HN 0.439 nan 8.380 nan 0.000 0.496 103 H N -0.235 118.685 119.070 -0.249 0.000 2.861 103 H HA -0.156 4.452 4.556 0.086 0.000 0.289 103 H C -0.589 174.721 175.328 -0.030 0.000 1.176 103 H CA 1.409 57.197 56.048 -0.433 0.000 1.146 103 H CB -1.182 28.427 29.762 -0.255 0.000 1.330 103 H HN 0.589 nan 8.280 nan 0.000 0.379 104 D N -0.339 120.230 120.400 0.282 0.000 2.552 104 D HA 0.655 5.347 4.640 0.087 0.000 0.239 104 D C 0.115 176.644 176.300 0.381 0.000 1.139 104 D CA -0.834 53.284 54.000 0.196 0.000 0.914 104 D CB 1.555 42.382 40.800 0.046 0.000 1.461 104 D HN 0.068 nan 8.370 nan 0.000 0.462 105 F N -1.911 118.163 119.950 0.206 0.000 2.713 105 F HA 0.667 5.261 4.527 0.113 0.000 0.311 105 F C -1.732 174.121 175.800 0.089 0.000 1.141 105 F CA -1.177 56.906 58.000 0.139 0.000 0.939 105 F CB 1.533 40.586 39.000 0.087 0.000 1.325 105 F HN 0.331 nan 8.300 nan 0.000 0.453 106 D N 0.262 120.854 120.400 0.321 0.000 2.481 106 D HA 0.667 5.360 4.640 0.087 0.000 0.244 106 D C -1.130 175.316 176.300 0.243 0.000 1.057 106 D CA -0.167 53.954 54.000 0.201 0.000 0.848 106 D CB 2.352 43.212 40.800 0.100 0.000 1.388 106 D HN 0.959 nan 8.370 nan 0.000 0.475 107 T N -0.452 114.211 114.554 0.180 0.000 2.908 107 T HA 0.740 5.143 4.350 0.087 0.000 0.290 107 T C -0.629 174.063 174.700 -0.012 0.000 1.034 107 T CA -0.748 61.417 62.100 0.107 0.000 1.010 107 T CB 1.767 70.715 68.868 0.133 0.000 1.068 107 T HN 0.246 nan 8.240 nan 0.000 0.481 108 T N 2.687 117.203 114.554 -0.064 0.000 2.949 108 T HA 0.564 4.966 4.350 0.087 0.000 0.300 108 T C -0.967 173.710 174.700 -0.039 0.000 0.988 108 T CA -0.851 61.119 62.100 -0.217 0.000 0.993 108 T CB 1.247 69.764 68.868 -0.586 0.000 0.984 108 T HN 0.876 nan 8.240 nan 0.000 0.442 109 Q N 2.662 122.460 119.800 -0.003 0.000 2.379 109 Q HA 0.718 5.110 4.340 0.087 0.000 0.278 109 Q C -1.529 174.535 176.000 0.106 0.000 1.068 109 Q CA -1.171 54.673 55.803 0.068 0.000 0.816 109 Q CB 1.937 30.684 28.738 0.016 0.000 1.387 109 Q HN 0.280 nan 8.270 nan 0.000 0.413 110 N N 0.867 119.629 118.700 0.104 0.000 2.312 110 N HA 0.499 5.292 4.740 0.087 0.000 0.296 110 N C -1.760 173.648 175.510 -0.169 0.000 1.193 110 N CA -0.759 52.276 53.050 -0.024 0.000 0.773 110 N CB 2.324 40.821 38.487 0.016 0.000 1.435 110 N HN 0.594 nan 8.380 nan 0.000 0.484 111 K N 1.305 121.509 120.400 -0.328 0.000 2.471 111 K HA 0.401 4.773 4.320 0.087 0.000 0.252 111 K C -1.636 174.755 176.600 -0.349 0.000 0.938 111 K CA -0.469 55.707 56.287 -0.184 0.000 0.796 111 K CB 0.801 33.266 32.500 -0.059 0.000 1.161 111 K HN 0.461 nan 8.250 nan 0.000 0.425 112 Y N 2.693 123.073 120.300 0.134 0.000 2.345 112 Y HA 0.338 4.935 4.550 0.079 0.000 0.331 112 Y C 0.181 176.208 175.900 0.212 0.000 0.959 112 Y CA -0.810 57.400 58.100 0.182 0.000 1.204 112 Y CB 1.479 40.052 38.460 0.189 0.000 1.135 112 Y HN 0.457 nan 8.280 nan 0.000 0.477 113 R N 3.696 124.354 120.500 0.265 0.000 2.438 113 R HA 0.379 4.771 4.340 0.087 0.000 0.287 113 R C -0.872 175.498 176.300 0.118 0.000 1.077 113 R CA -0.347 55.844 56.100 0.152 0.000 1.034 113 R CB 0.458 30.806 30.300 0.080 0.000 0.993 113 R HN 0.740 nan 8.270 nan 0.000 0.459 114 L N 6.993 128.200 121.223 -0.027 0.000 2.367 114 L HA 0.272 4.665 4.340 0.087 0.000 0.275 114 L C -1.744 174.913 176.870 -0.355 0.000 1.129 114 L CA -2.029 52.632 54.840 -0.298 0.000 0.839 114 L CB 0.741 42.619 42.059 -0.301 0.000 1.133 114 L HN 0.542 nan 8.230 nan 0.000 0.453 115 P HA 0.015 nan 4.420 nan 0.000 0.267 115 P C 0.018 176.988 177.300 -0.549 0.000 1.200 115 P CA -0.249 62.545 63.100 -0.509 0.000 0.772 115 P CB 0.607 31.834 31.700 -0.789 0.000 0.855 116 D N 0.786 120.983 120.400 -0.338 0.000 2.149 116 D HA -0.212 4.480 4.640 0.087 0.000 0.194 116 D C 1.529 177.652 176.300 -0.295 0.000 1.001 116 D CA 1.914 55.764 54.000 -0.250 0.000 0.849 116 D CB -0.677 40.052 40.800 -0.118 0.000 0.939 116 D HN 0.683 nan 8.370 nan 0.000 0.449 117 H N -0.903 118.052 119.070 -0.192 0.000 2.547 117 H HA 0.118 4.727 4.556 0.089 0.000 0.272 117 H C 1.870 177.053 175.328 -0.242 0.000 0.989 117 H CA 0.199 56.133 56.048 -0.188 0.000 1.214 117 H CB -0.480 29.200 29.762 -0.136 0.000 1.389 117 H HN 0.045 nan 8.280 nan 0.000 0.577 118 L N 0.685 121.574 121.223 -0.556 0.000 2.141 118 L HA 0.000 4.392 4.340 0.087 0.000 0.209 118 L C 2.203 178.836 176.870 -0.396 0.000 1.094 118 L CA 1.285 55.868 54.840 -0.428 0.000 0.763 118 L CB -0.315 41.370 42.059 -0.624 0.000 0.908 118 L HN 0.175 nan 8.230 nan 0.000 0.437 119 R N -1.385 118.777 120.500 -0.563 0.000 2.237 119 R HA -0.044 4.349 4.340 0.087 0.000 0.219 119 R C 0.921 176.910 176.300 -0.518 0.000 1.080 119 R CA 1.485 57.079 56.100 -0.843 0.000 0.995 119 R CB -0.231 29.477 30.300 -0.987 0.000 0.875 119 R HN 0.553 nan 8.270 nan 0.000 0.462 120 T N -4.838 109.527 114.554 -0.316 0.000 3.209 120 T HA 0.265 4.667 4.350 0.087 0.000 0.295 120 T C 0.698 175.325 174.700 -0.121 0.000 0.977 120 T CA -0.193 61.780 62.100 -0.212 0.000 0.922 120 T CB 1.123 69.888 68.868 -0.171 0.000 1.152 120 T HN 0.157 nan 8.240 nan 0.000 0.527 121 G N 2.029 110.768 108.800 -0.103 0.000 2.882 121 G HA2 0.538 4.550 3.960 0.087 0.000 0.164 121 G HA3 0.538 4.550 3.960 0.087 0.000 0.164 121 G C 0.196 175.079 174.900 -0.029 0.000 1.429 121 G CA 0.067 45.142 45.100 -0.042 0.000 1.059 121 G HN 0.552 nan 8.290 nan 0.000 0.581 122 T N -2.819 111.733 114.554 -0.003 0.000 2.847 122 T HA 0.375 4.777 4.350 0.087 0.000 0.279 122 T C 1.548 176.266 174.700 0.030 0.000 0.984 122 T CA 0.596 62.715 62.100 0.032 0.000 0.988 122 T CB 1.425 70.320 68.868 0.046 0.000 1.040 122 T HN 0.399 nan 8.240 nan 0.000 0.528 123 S N -0.327 115.437 115.700 0.106 0.000 2.353 123 S HA -0.196 4.326 4.470 0.087 0.000 0.222 123 S C 1.898 176.596 174.600 0.163 0.000 1.035 123 S CA 1.943 60.247 58.200 0.175 0.000 1.025 123 S CB -0.776 62.625 63.200 0.335 0.000 0.902 123 S HN 0.891 nan 8.310 nan 0.000 0.440 124 E N 0.086 120.407 120.200 0.202 0.000 2.085 124 E HA -0.233 4.169 4.350 0.087 0.000 0.194 124 E C 2.233 178.914 176.600 0.135 0.000 0.994 124 E CA 1.384 57.911 56.400 0.212 0.000 0.801 124 E CB -0.218 29.567 29.700 0.142 0.000 0.743 124 E HN 0.651 nan 8.360 nan 0.000 0.453 125 Q N 0.041 119.882 119.800 0.069 0.000 2.096 125 Q HA -0.199 4.193 4.340 0.087 0.000 0.204 125 Q C 2.321 178.338 176.000 0.027 0.000 0.982 125 Q CA 1.513 57.352 55.803 0.059 0.000 0.850 125 Q CB -0.161 28.603 28.738 0.043 0.000 0.901 125 Q HN 0.294 nan 8.270 nan 0.000 0.422 126 L N -0.522 120.623 121.223 -0.129 0.000 2.005 126 L HA -0.134 4.258 4.340 0.087 0.000 0.207 126 L C 1.628 178.380 176.870 -0.196 0.000 1.072 126 L CA 1.829 56.506 54.840 -0.272 0.000 0.744 126 L CB -0.572 41.111 42.059 -0.626 0.000 0.895 126 L HN 0.284 nan 8.230 nan 0.000 0.433 127 W N -0.976 120.414 121.300 0.150 0.000 2.402 127 W HA -0.094 4.605 4.660 0.066 0.000 0.286 127 W C 3.003 179.565 176.519 0.072 0.000 1.221 127 W CA 0.908 58.310 57.345 0.096 0.000 1.257 127 W CB -0.761 28.732 29.460 0.057 0.000 1.120 127 W HN 0.259 nan 8.180 nan 0.000 0.551 128 S N 0.484 116.336 115.700 0.254 0.000 2.368 128 S HA -0.260 4.262 4.470 0.087 0.000 0.225 128 S C 1.801 176.480 174.600 0.132 0.000 1.030 128 S CA 1.439 59.737 58.200 0.163 0.000 0.999 128 S CB -0.689 62.592 63.200 0.135 0.000 0.844 128 S HN 0.263 nan 8.310 nan 0.000 0.459 129 F N 1.996 121.958 119.950 0.020 0.000 2.095 129 F HA -0.054 4.520 4.527 0.079 0.000 0.298 129 F C 1.881 177.660 175.800 -0.035 0.000 1.104 129 F CA 1.790 59.784 58.000 -0.010 0.000 1.232 129 F CB -0.379 38.607 39.000 -0.024 0.000 0.987 129 F HN 0.242 nan 8.300 nan 0.000 0.475 130 I N 0.058 120.702 120.570 0.124 0.000 2.226 130 I HA -0.295 3.927 4.170 0.087 0.000 0.245 130 I C 2.674 178.714 176.117 -0.128 0.000 1.100 130 I CA 1.149 62.449 61.300 -0.000 0.000 1.374 130 I CB -0.944 37.143 38.000 0.146 0.000 1.057 130 I HN 0.246 nan 8.210 nan 0.000 0.413 131 A N 0.814 123.609 122.820 -0.042 0.000 1.933 131 A HA -0.211 4.161 4.320 0.087 0.000 0.218 131 A C 2.315 179.824 177.584 -0.125 0.000 1.175 131 A CA 1.531 53.532 52.037 -0.060 0.000 0.628 131 A CB -0.406 18.596 19.000 0.003 0.000 0.814 131 A HN 0.319 nan 8.150 nan 0.000 0.444 132 K N -0.767 119.523 120.400 -0.184 0.000 2.057 132 K HA -0.143 4.229 4.320 0.087 0.000 0.207 132 K C 2.089 178.496 176.600 -0.322 0.000 1.049 132 K CA 1.470 57.628 56.287 -0.216 0.000 0.931 132 K CB -0.464 31.898 32.500 -0.230 0.000 0.714 132 K HN 0.572 nan 8.250 nan 0.000 0.440 133 C N 1.005 119.965 119.300 -0.567 0.000 2.429 133 C HA -0.061 4.452 4.460 0.087 0.000 0.277 133 C C 2.560 177.318 174.990 -0.387 0.000 1.262 133 C CA 0.504 59.048 59.018 -0.790 0.000 1.733 133 C CB -0.801 26.208 27.740 -1.217 0.000 2.010 133 C HN 0.409 nan 8.230 nan 0.000 0.483 134 L N 0.803 121.886 121.223 -0.235 0.000 2.093 134 L HA -0.162 4.230 4.340 0.087 0.000 0.208 134 L C 2.661 179.569 176.870 0.064 0.000 1.085 134 L CA 1.565 56.379 54.840 -0.044 0.000 0.755 134 L CB -0.603 41.422 42.059 -0.057 0.000 0.904 134 L HN 0.409 nan 8.230 nan 0.000 0.435 135 K N 0.458 120.857 120.400 -0.002 0.000 2.025 135 K HA -0.245 4.127 4.320 0.087 0.000 0.207 135 K C 2.043 178.684 176.600 0.069 0.000 1.049 135 K CA 1.591 57.898 56.287 0.032 0.000 0.933 135 K CB -0.009 32.486 32.500 -0.009 0.000 0.714 135 K HN 0.224 nan 8.250 nan 0.000 0.438 136 E N -0.339 119.887 120.200 0.043 0.000 2.058 136 E HA -0.226 4.176 4.350 0.087 0.000 0.194 136 E C 1.837 178.551 176.600 0.190 0.000 0.997 136 E CA 1.371 57.822 56.400 0.086 0.000 0.801 136 E CB -0.206 29.537 29.700 0.072 0.000 0.746 136 E HN 0.366 nan 8.360 nan 0.000 0.450 137 F N 0.567 120.604 119.950 0.146 0.000 2.069 137 F HA -0.236 4.356 4.527 0.108 0.000 0.298 137 F C 2.121 178.105 175.800 0.307 0.000 1.113 137 F CA 1.543 59.722 58.000 0.297 0.000 1.214 137 F CB -0.374 38.798 39.000 0.287 0.000 0.978 137 F HN -0.110 nan 8.300 nan 0.000 0.474 138 V N 0.275 120.452 119.914 0.439 0.000 2.343 138 V HA -0.299 3.873 4.120 0.087 0.000 0.247 138 V C 1.928 178.144 176.094 0.205 0.000 1.051 138 V CA 2.188 64.716 62.300 0.380 0.000 1.036 138 V CB -0.729 31.282 31.823 0.314 0.000 0.654 138 V HN 0.296 nan 8.190 nan 0.000 0.451 139 D N -0.560 119.902 120.400 0.102 0.000 2.219 139 D HA -0.153 4.539 4.640 0.087 0.000 0.205 139 D C 2.168 178.414 176.300 -0.089 0.000 0.970 139 D CA 1.217 55.229 54.000 0.020 0.000 0.851 139 D CB 0.046 40.849 40.800 0.005 0.000 0.943 139 D HN 0.644 nan 8.370 nan 0.000 0.488 140 E N -1.012 119.073 120.200 -0.191 0.000 2.102 140 E HA -0.086 4.317 4.350 0.087 0.000 0.190 140 E C 1.525 177.673 176.600 -0.754 0.000 0.971 140 E CA 0.369 56.470 56.400 -0.498 0.000 0.821 140 E CB -0.019 29.291 29.700 -0.650 0.000 0.777 140 E HN 0.261 nan 8.360 nan 0.000 0.460 141 W N -0.621 120.466 121.300 -0.355 0.000 2.658 141 W HA 0.060 4.777 4.660 0.093 0.000 0.263 141 W C 0.155 176.267 176.519 -0.678 0.000 1.274 141 W CA 0.077 57.098 57.345 -0.541 0.000 1.343 141 W CB 0.350 29.370 29.460 -0.733 0.000 1.106 141 W HN 0.045 nan 8.180 nan 0.000 0.615 142 Y N 0.383 120.688 120.300 0.008 0.000 2.490 142 Y HA 0.231 4.831 4.550 0.083 0.000 0.346 142 Y C -1.565 174.317 175.900 -0.030 0.000 1.023 142 Y CA -2.179 55.928 58.100 0.011 0.000 1.142 142 Y CB 0.309 38.794 38.460 0.041 0.000 1.126 142 Y HN -0.211 nan 8.280 nan 0.000 0.647 143 P HA -0.156 nan 4.420 nan 0.000 0.219 143 P C 0.112 177.422 177.300 0.017 0.000 1.146 143 P CA 1.614 64.700 63.100 -0.022 0.000 0.808 143 P CB 0.506 32.157 31.700 -0.082 0.000 0.779 144 D N -0.468 119.960 120.400 0.047 0.000 2.525 144 D HA 0.279 4.971 4.640 0.087 0.000 0.229 144 D C 1.297 177.626 176.300 0.050 0.000 1.202 144 D CA 0.279 54.302 54.000 0.038 0.000 0.828 144 D CB 0.335 41.151 40.800 0.028 0.000 1.008 144 D HN 0.122 nan 8.370 nan 0.000 0.493 145 G N 0.864 109.706 108.800 0.071 0.000 2.692 145 G HA2 -0.196 3.816 3.960 0.087 0.000 0.248 145 G HA3 -0.196 3.816 3.960 0.087 0.000 0.248 145 G C -0.044 174.862 174.900 0.010 0.000 1.340 145 G CA 0.049 45.171 45.100 0.037 0.000 0.896 145 G HN 0.561 nan 8.290 nan 0.000 0.570 146 V N -3.981 115.883 119.914 -0.084 0.000 3.078 146 V HA 0.853 5.025 4.120 0.087 0.000 0.311 146 V C 1.120 177.159 176.094 -0.092 0.000 1.138 146 V CA 0.645 62.854 62.300 -0.152 0.000 1.007 146 V CB 1.365 32.977 31.823 -0.350 0.000 1.045 146 V HN 2.105 nan 8.190 nan 0.000 0.432 147 S N 0.170 115.825 115.700 -0.075 0.000 2.470 147 S HA 0.237 4.760 4.470 0.087 0.000 0.225 147 S C 0.398 174.963 174.600 -0.057 0.000 1.006 147 S CA 0.278 58.449 58.200 -0.049 0.000 0.934 147 S CB -0.326 62.856 63.200 -0.030 0.000 0.778 147 S HN 0.863 nan 8.310 nan 0.000 0.517 148 E N 1.554 121.705 120.200 -0.083 0.000 2.288 148 E HA 0.467 4.870 4.350 0.087 0.000 0.268 148 E C -2.988 173.550 176.600 -0.104 0.000 0.885 148 E CA -2.734 53.620 56.400 -0.076 0.000 0.767 148 E CB 1.684 31.343 29.700 -0.069 0.000 1.220 148 E HN 0.104 nan 8.360 nan 0.000 0.427 149 P HA 0.004 nan 4.420 nan 0.000 0.268 149 P C -0.725 176.511 177.300 -0.107 0.000 1.208 149 P CA 0.040 63.087 63.100 -0.089 0.000 0.777 149 P CB 0.478 32.146 31.700 -0.053 0.000 0.875 150 L N 4.732 125.881 121.223 -0.124 0.000 2.315 150 L HA 0.267 4.659 4.340 0.087 0.000 0.283 150 L C -2.003 174.854 176.870 -0.021 0.000 1.089 150 L CA -1.884 52.885 54.840 -0.118 0.000 0.833 150 L CB 0.456 42.446 42.059 -0.115 0.000 1.170 150 L HN 0.225 nan 8.230 nan 0.000 0.442 151 P HA 0.137 nan 4.420 nan 0.000 0.271 151 P C -0.947 176.438 177.300 0.143 0.000 1.216 151 P CA -0.125 63.053 63.100 0.130 0.000 0.771 151 P CB 0.845 32.707 31.700 0.270 0.000 0.864 152 L N 2.496 123.774 121.223 0.090 0.000 2.386 152 L HA 0.788 5.180 4.340 0.087 0.000 0.271 152 L C -0.053 176.867 176.870 0.084 0.000 0.993 152 L CA -0.484 54.402 54.840 0.077 0.000 0.819 152 L CB 1.750 43.823 42.059 0.024 0.000 1.294 152 L HN 0.452 nan 8.230 nan 0.000 0.414 153 G N 2.904 111.762 108.800 0.096 0.000 2.356 153 G HA2 0.471 4.483 3.960 0.087 0.000 0.322 153 G HA3 0.471 4.483 3.960 0.087 0.000 0.322 153 G C -1.643 173.384 174.900 0.211 0.000 1.125 153 G CA -0.284 44.887 45.100 0.118 0.000 0.885 153 G HN 0.385 nan 8.290 nan 0.000 0.467 154 F N 2.475 122.453 119.950 0.046 0.000 2.403 154 F HA 0.475 5.029 4.527 0.044 0.000 0.355 154 F C 0.252 176.131 175.800 0.132 0.000 1.119 154 F CA -1.425 56.630 58.000 0.091 0.000 1.007 154 F CB 1.379 40.421 39.000 0.070 0.000 1.194 154 F HN 0.266 nan 8.300 nan 0.000 0.443 155 T N 7.492 122.246 114.554 0.334 0.000 2.727 155 T HA 0.214 4.616 4.350 0.087 0.000 0.295 155 T C -0.820 173.896 174.700 0.027 0.000 0.915 155 T CA 0.280 62.449 62.100 0.114 0.000 1.066 155 T CB -0.357 68.574 68.868 0.106 0.000 0.891 155 T HN 0.407 nan 8.240 nan 0.000 0.516 156 F N 3.193 122.935 119.950 -0.347 0.000 2.691 156 F HA 0.356 4.905 4.527 0.037 0.000 0.371 156 F C 0.097 175.769 175.800 -0.214 0.000 1.159 156 F CA -0.782 57.008 58.000 -0.351 0.000 1.174 156 F CB 0.851 39.376 39.000 -0.792 0.000 1.419 156 F HN 0.360 nan 8.300 nan 0.000 0.514 157 S N 5.181 120.525 115.700 -0.594 0.000 3.812 157 S HA 0.310 4.832 4.470 0.087 0.000 0.195 157 S C -1.096 172.872 174.600 -1.053 0.000 1.460 157 S CA -0.049 57.779 58.200 -0.621 0.000 1.052 157 S CB -0.711 62.221 63.200 -0.446 0.000 1.385 157 S HN 0.490 nan 8.310 nan 0.000 0.490 158 Y N 0.450 120.444 120.300 -0.511 0.000 2.477 158 Y HA 0.407 5.006 4.550 0.083 0.000 0.347 158 Y C -2.524 173.228 175.900 -0.247 0.000 0.981 158 Y CA -2.941 54.894 58.100 -0.442 0.000 1.033 158 Y CB 0.633 38.626 38.460 -0.777 0.000 1.245 158 Y HN 0.155 nan 8.280 nan 0.000 0.455 159 P HA 0.137 nan 4.420 nan 0.000 0.256 159 P C -0.888 176.418 177.300 0.009 0.000 1.173 159 P CA 0.638 63.733 63.100 -0.009 0.000 0.768 159 P CB 0.190 31.893 31.700 0.006 0.000 0.758 160 A N 2.799 125.635 122.820 0.026 0.000 2.594 160 A HA 0.713 5.085 4.320 0.087 0.000 0.291 160 A C -0.512 177.090 177.584 0.030 0.000 1.105 160 A CA -0.497 51.567 52.037 0.044 0.000 0.694 160 A CB 1.312 20.390 19.000 0.130 0.000 1.291 160 A HN 0.435 nan 8.150 nan 0.000 0.410 161 S N 0.260 115.972 115.700 0.019 0.000 2.549 161 S HA 0.765 5.287 4.470 0.087 0.000 0.297 161 S C -0.805 173.820 174.600 0.042 0.000 1.115 161 S CA -0.590 57.629 58.200 0.031 0.000 1.059 161 S CB 1.348 64.559 63.200 0.018 0.000 1.046 161 S HN 0.650 nan 8.310 nan 0.000 0.506 162 Q N 0.903 120.760 119.800 0.095 0.000 2.275 162 Q HA 0.337 4.729 4.340 0.087 0.000 0.266 162 Q C -0.521 175.583 176.000 0.173 0.000 1.002 162 Q CA -0.465 55.404 55.803 0.110 0.000 0.761 162 Q CB 2.222 31.073 28.738 0.189 0.000 1.255 162 Q HN 0.737 nan 8.270 nan 0.000 0.446 163 K N 1.405 121.790 120.400 -0.025 0.000 2.404 163 K HA 0.082 4.454 4.320 0.087 0.000 0.194 163 K C 0.130 176.315 176.600 -0.693 0.000 1.023 163 K CA 0.563 56.764 56.287 -0.144 0.000 1.094 163 K CB 0.404 32.830 32.500 -0.123 0.000 0.841 163 K HN 0.454 nan 8.250 nan 0.000 0.523 164 K N -1.154 118.830 120.400 -0.694 0.000 2.607 164 K HA 0.224 4.596 4.320 0.087 0.000 0.287 164 K C 0.132 176.490 176.600 -0.404 0.000 0.996 164 K CA -0.745 55.000 56.287 -0.904 0.000 0.876 164 K CB 0.610 32.796 32.500 -0.522 0.000 1.496 164 K HN -0.166 nan 8.250 nan 0.000 0.415 165 I N 0.885 121.319 120.570 -0.226 0.000 2.394 165 I HA -0.171 4.051 4.170 0.087 0.000 0.251 165 I C 0.462 176.565 176.117 -0.023 0.000 1.136 165 I CA 0.984 62.291 61.300 0.013 0.000 1.425 165 I CB 0.030 38.089 38.000 0.098 0.000 1.079 165 I HN 0.716 nan 8.210 nan 0.000 0.425 166 N N 0.663 119.319 118.700 -0.073 0.000 2.994 166 N HA 0.063 4.855 4.740 0.087 0.000 0.306 166 N C -0.575 174.887 175.510 -0.080 0.000 1.348 166 N CA 0.007 53.023 53.050 -0.057 0.000 1.109 166 N CB 0.626 39.079 38.487 -0.056 0.000 1.415 166 N HN 0.103 nan 8.380 nan 0.000 0.529 167 S N -1.023 114.630 115.700 -0.078 0.000 2.567 167 S HA 0.754 5.277 4.470 0.087 0.000 0.270 167 S C -1.458 173.094 174.600 -0.081 0.000 1.152 167 S CA -0.426 57.715 58.200 -0.097 0.000 0.835 167 S CB 1.288 64.420 63.200 -0.113 0.000 1.115 167 S HN 0.504 nan 8.310 nan 0.000 0.459 168 G N 1.812 110.546 108.800 -0.111 0.000 2.160 168 G HA2 0.471 4.483 3.960 0.087 0.000 0.288 168 G HA3 0.471 4.483 3.960 0.087 0.000 0.288 168 G C -1.495 173.341 174.900 -0.108 0.000 1.335 168 G CA -0.314 44.732 45.100 -0.090 0.000 1.249 168 G HN 0.858 nan 8.290 nan 0.000 0.614 169 V N 3.751 123.628 119.914 -0.062 0.000 2.372 169 V HA 0.225 4.397 4.120 0.087 0.000 0.261 169 V C 0.722 176.783 176.094 -0.055 0.000 1.055 169 V CA -0.643 61.617 62.300 -0.068 0.000 0.930 169 V CB 0.996 32.781 31.823 -0.064 0.000 1.031 169 V HN 0.722 nan 8.190 nan 0.000 0.479 170 L N 5.568 126.744 121.223 -0.077 0.000 2.559 170 L HA 0.066 4.458 4.340 0.087 0.000 0.274 170 L C 1.181 177.973 176.870 -0.130 0.000 1.205 170 L CA 1.116 55.893 54.840 -0.105 0.000 0.907 170 L CB 0.594 42.489 42.059 -0.273 0.000 1.153 170 L HN 0.716 nan 8.230 nan 0.000 0.490 171 Q N 4.315 124.057 119.800 -0.097 0.000 2.287 171 Q HA 0.169 4.561 4.340 0.087 0.000 0.201 171 Q C -0.255 175.699 176.000 -0.077 0.000 0.946 171 Q CA 0.741 56.502 55.803 -0.071 0.000 0.868 171 Q CB 0.406 29.125 28.738 -0.031 0.000 0.967 171 Q HN 0.735 nan 8.270 nan 0.000 0.516 172 R N -1.388 119.059 120.500 -0.088 0.000 2.579 172 R HA 0.241 4.633 4.340 0.087 0.000 0.260 172 R C -2.012 174.299 176.300 0.018 0.000 1.103 172 R CA -0.704 55.380 56.100 -0.027 0.000 0.942 172 R CB 0.138 30.462 30.300 0.041 0.000 1.251 172 R HN -0.055 nan 8.270 nan 0.000 0.450 173 W N 2.439 123.777 121.300 0.063 0.000 2.184 173 W HA 0.399 5.104 4.660 0.076 0.000 0.338 173 W C 0.550 177.134 176.519 0.108 0.000 1.257 173 W CA 0.382 57.755 57.345 0.046 0.000 1.243 173 W CB 1.744 31.236 29.460 0.054 0.000 1.122 173 W HN 0.795 nan 8.180 nan 0.000 0.585 174 T N -1.790 113.080 114.554 0.526 0.000 2.804 174 T HA 0.457 4.859 4.350 0.087 0.000 0.290 174 T C -0.303 174.645 174.700 0.413 0.000 1.099 174 T CA -1.083 61.234 62.100 0.362 0.000 1.011 174 T CB 1.661 70.684 68.868 0.258 0.000 1.291 174 T HN 0.505 nan 8.240 nan 0.000 0.523 175 K N -0.145 120.402 120.400 0.246 0.000 3.160 175 K HA -0.132 4.240 4.320 0.087 0.000 0.280 175 K C 0.985 177.674 176.600 0.148 0.000 1.154 175 K CA 0.997 57.411 56.287 0.213 0.000 0.822 175 K CB -1.872 30.813 32.500 0.308 0.000 1.239 175 K HN 1.702 nan 8.250 nan 0.000 0.489 176 G N -1.014 107.832 108.800 0.076 0.000 2.194 176 G HA2 -0.313 3.700 3.960 0.087 0.000 0.236 176 G HA3 -0.313 3.700 3.960 0.087 0.000 0.236 176 G C 0.091 174.866 174.900 -0.209 0.000 0.987 176 G CA 0.041 45.092 45.100 -0.081 0.000 0.635 176 G HN 0.206 nan 8.290 nan 0.000 0.520 177 F N 1.371 121.194 119.950 -0.211 0.000 2.429 177 F HA 0.569 5.154 4.527 0.097 0.000 0.348 177 F C 0.585 176.075 175.800 -0.517 0.000 1.109 177 F CA 0.366 58.038 58.000 -0.547 0.000 1.232 177 F CB 1.239 39.646 39.000 -0.989 0.000 1.157 177 F HN -0.013 nan 8.300 nan 0.000 0.564 178 D N 4.216 124.340 120.400 -0.459 0.000 2.445 178 D HA 0.295 4.987 4.640 0.087 0.000 0.236 178 D C -1.157 174.980 176.300 -0.271 0.000 1.315 178 D CA -0.063 53.772 54.000 -0.276 0.000 0.924 178 D CB 0.318 41.060 40.800 -0.096 0.000 1.447 178 D HN 0.325 nan 8.370 nan 0.000 0.532 179 I N 2.197 122.576 120.570 -0.319 0.000 2.418 179 I HA 0.237 4.459 4.170 0.087 0.000 0.287 179 I C 0.643 176.943 176.117 0.305 0.000 1.008 179 I CA -0.764 60.530 61.300 -0.010 0.000 1.104 179 I CB 1.913 39.879 38.000 -0.056 0.000 1.264 179 I HN 0.025 nan 8.210 nan 0.000 0.438 180 E N 3.982 124.299 120.200 0.195 0.000 2.398 180 E HA 0.218 4.620 4.350 0.087 0.000 0.263 180 E C 0.912 177.663 176.600 0.252 0.000 1.046 180 E CA 0.547 57.074 56.400 0.211 0.000 0.908 180 E CB 0.605 30.385 29.700 0.134 0.000 0.963 180 E HN 0.954 nan 8.360 nan 0.000 0.431 181 G N 1.190 110.142 108.800 0.253 0.000 2.147 181 G HA2 -0.249 3.763 3.960 0.087 0.000 0.244 181 G HA3 -0.249 3.763 3.960 0.087 0.000 0.244 181 G C 0.518 175.631 174.900 0.355 0.000 1.005 181 G CA 0.313 45.568 45.100 0.257 0.000 0.713 181 G HN 0.371 nan 8.290 nan 0.000 0.515 182 V N -0.817 119.336 119.914 0.398 0.000 3.250 182 V HA 0.218 4.391 4.120 0.087 0.000 0.240 182 V C 1.266 177.457 176.094 0.163 0.000 1.275 182 V CA 0.760 63.284 62.300 0.373 0.000 1.206 182 V CB 0.226 32.334 31.823 0.475 0.000 0.976 182 V HN 0.421 nan 8.190 nan 0.000 0.467 183 E N 1.171 121.408 120.200 0.063 0.000 2.493 183 E HA 0.332 4.734 4.350 0.087 0.000 0.255 183 E C 1.177 177.691 176.600 -0.144 0.000 0.999 183 E CA 0.974 57.322 56.400 -0.086 0.000 0.934 183 E CB 0.298 29.977 29.700 -0.035 0.000 0.940 183 E HN 0.538 nan 8.360 nan 0.000 0.473 184 G N 3.186 111.856 108.800 -0.216 0.000 2.176 184 G HA2 -0.234 3.778 3.960 0.087 0.000 0.232 184 G HA3 -0.234 3.778 3.960 0.087 0.000 0.232 184 G C -0.228 174.360 174.900 -0.520 0.000 0.986 184 G CA -0.073 44.817 45.100 -0.350 0.000 0.643 184 G HN 0.683 nan 8.290 nan 0.000 0.522 185 H N -0.167 118.877 119.070 -0.043 0.000 2.670 185 H HA 0.582 5.188 4.556 0.085 0.000 0.361 185 H C -0.844 174.428 175.328 -0.094 0.000 1.169 185 H CA -0.620 55.397 56.048 -0.051 0.000 1.198 185 H CB 1.624 31.371 29.762 -0.024 0.000 1.700 185 H HN 0.069 nan 8.280 nan 0.000 0.542 186 D N 1.551 121.965 120.400 0.022 0.000 2.339 186 D HA -0.011 4.682 4.640 0.087 0.000 0.256 186 D C 1.182 177.373 176.300 -0.182 0.000 1.214 186 D CA -0.168 53.777 54.000 -0.091 0.000 0.877 186 D CB 1.225 41.970 40.800 -0.091 0.000 1.111 186 D HN 0.428 nan 8.370 nan 0.000 0.478 187 V N 2.471 122.213 119.914 -0.287 0.000 2.871 187 V HA -0.094 4.078 4.120 0.087 0.000 0.256 187 V C 1.915 177.661 176.094 -0.581 0.000 1.082 187 V CA 0.670 62.663 62.300 -0.512 0.000 1.105 187 V CB -0.430 31.018 31.823 -0.625 0.000 0.713 187 V HN 0.395 nan 8.190 nan 0.000 0.473 188 V N 1.008 120.717 119.914 -0.342 0.000 2.295 188 V HA -0.069 4.103 4.120 0.087 0.000 0.246 188 V C 0.412 176.335 176.094 -0.286 0.000 1.049 188 V CA 2.743 64.895 62.300 -0.247 0.000 1.024 188 V CB -1.636 30.108 31.823 -0.133 0.000 0.648 188 V HN 0.517 nan 8.190 nan 0.000 0.447 189 P HA -0.062 nan 4.420 nan 0.000 0.223 189 P C 1.837 178.957 177.300 -0.299 0.000 1.151 189 P CA 1.306 64.273 63.100 -0.222 0.000 0.787 189 P CB -0.068 31.533 31.700 -0.164 0.000 0.788 190 M N -1.636 117.682 119.600 -0.471 0.000 2.132 190 M HA -0.114 4.418 4.480 0.087 0.000 0.263 190 M C 1.933 177.814 176.300 -0.698 0.000 1.065 190 M CA 1.511 56.419 55.300 -0.653 0.000 1.122 190 M CB -0.808 31.153 32.600 -1.065 0.000 1.365 190 M HN -0.031 nan 8.290 nan 0.000 0.411 191 L N 0.353 121.096 121.223 -0.801 0.000 2.072 191 L HA -0.140 4.252 4.340 0.087 0.000 0.205 191 L C 2.379 179.124 176.870 -0.209 0.000 1.079 191 L CA 1.872 56.473 54.840 -0.398 0.000 0.752 191 L CB -0.813 41.002 42.059 -0.407 0.000 0.906 191 L HN 0.202 nan 8.230 nan 0.000 0.436 192 Q N 0.151 119.820 119.800 -0.218 0.000 2.135 192 Q HA -0.283 4.109 4.340 0.087 0.000 0.204 192 Q C 2.215 178.153 176.000 -0.103 0.000 0.981 192 Q CA 2.194 57.915 55.803 -0.136 0.000 0.856 192 Q CB -0.304 28.359 28.738 -0.126 0.000 0.902 192 Q HN 0.705 nan 8.270 nan 0.000 0.425 193 E N -1.132 118.997 120.200 -0.117 0.000 2.110 193 E HA -0.223 4.179 4.350 0.087 0.000 0.193 193 E C 1.712 178.291 176.600 -0.034 0.000 0.988 193 E CA 1.071 57.428 56.400 -0.072 0.000 0.804 193 E CB 0.104 29.758 29.700 -0.078 0.000 0.745 193 E HN 0.379 nan 8.360 nan 0.000 0.458 194 Q N 0.246 120.036 119.800 -0.016 0.000 2.172 194 Q HA -0.082 4.311 4.340 0.087 0.000 0.200 194 Q C 2.351 178.354 176.000 0.005 0.000 0.964 194 Q CA 0.773 56.593 55.803 0.028 0.000 0.855 194 Q CB -0.135 28.665 28.738 0.105 0.000 0.918 194 Q HN 0.462 nan 8.270 nan 0.000 0.444 195 I N 1.001 121.559 120.570 -0.020 0.000 2.163 195 I HA -0.301 3.921 4.170 0.087 0.000 0.243 195 I C 2.071 178.174 176.117 -0.024 0.000 1.085 195 I CA 1.410 62.693 61.300 -0.029 0.000 1.347 195 I CB -0.198 37.773 38.000 -0.048 0.000 1.044 195 I HN 0.255 nan 8.210 nan 0.000 0.408 196 E N 0.511 120.694 120.200 -0.029 0.000 2.106 196 E HA -0.256 4.146 4.350 0.087 0.000 0.192 196 E C 2.136 178.726 176.600 -0.016 0.000 0.984 196 E CA 0.892 57.276 56.400 -0.025 0.000 0.806 196 E CB -0.064 29.617 29.700 -0.032 0.000 0.750 196 E HN 0.335 nan 8.360 nan 0.000 0.458 197 K N 0.889 121.283 120.400 -0.011 0.000 2.113 197 K HA -0.142 4.231 4.320 0.087 0.000 0.208 197 K C 1.664 178.263 176.600 -0.002 0.000 1.047 197 K CA 1.049 57.334 56.287 -0.003 0.000 0.928 197 K CB 0.020 32.525 32.500 0.007 0.000 0.716 197 K HN 0.122 nan 8.250 nan 0.000 0.446 198 L N 1.049 122.270 121.223 -0.004 0.000 2.592 198 L HA 0.050 4.443 4.340 0.087 0.000 0.227 198 L C -0.240 176.627 176.870 -0.006 0.000 1.127 198 L CA -0.161 54.677 54.840 -0.004 0.000 0.884 198 L CB -0.194 41.861 42.059 -0.007 0.000 1.065 198 L HN 0.267 nan 8.230 nan 0.000 0.457 199 N N 0.952 119.647 118.700 -0.009 0.000 2.727 199 N HA -0.190 4.602 4.740 0.087 0.000 0.249 199 N C -0.250 175.255 175.510 -0.008 0.000 1.048 199 N CA 0.878 53.922 53.050 -0.010 0.000 0.714 199 N CB -1.598 36.884 38.487 -0.008 0.000 0.959 199 N HN 0.358 nan 8.380 nan 0.000 0.544 200 I N 1.297 121.862 120.570 -0.008 0.000 2.395 200 I HA 0.181 4.403 4.170 0.087 0.000 0.289 200 I C -1.408 174.701 176.117 -0.014 0.000 1.023 200 I CA -1.717 59.582 61.300 -0.002 0.000 1.350 200 I CB 0.955 38.958 38.000 0.004 0.000 1.409 200 I HN -0.156 nan 8.210 nan 0.000 0.507 201 P HA 0.333 nan 4.420 nan 0.000 0.225 201 P C -0.611 176.658 177.300 -0.052 0.000 1.813 201 P CA 0.328 63.401 63.100 -0.045 0.000 1.013 201 P CB -0.072 31.591 31.700 -0.062 0.000 1.961 202 I N 1.301 121.850 120.570 -0.037 0.000 2.619 202 I HA 0.319 4.541 4.170 0.087 0.000 0.292 202 I C -0.098 176.000 176.117 -0.032 0.000 1.100 202 I CA -0.754 60.528 61.300 -0.031 0.000 1.043 202 I CB 2.932 40.919 38.000 -0.022 0.000 1.239 202 I HN 0.069 nan 8.210 nan 0.000 0.420 203 N N 4.925 123.611 118.700 -0.022 0.000 2.442 203 N HA 0.412 5.204 4.740 0.087 0.000 0.274 203 N C -1.235 174.268 175.510 -0.011 0.000 1.002 203 N CA -0.526 52.511 53.050 -0.021 0.000 0.910 203 N CB 1.774 40.254 38.487 -0.012 0.000 1.244 203 N HN 0.257 nan 8.380 nan 0.000 0.492 204 V N 4.660 124.557 119.914 -0.028 0.000 2.397 204 V HA 0.012 4.185 4.120 0.087 0.000 0.262 204 V C 1.397 177.489 176.094 -0.003 0.000 1.047 204 V CA -0.048 62.242 62.300 -0.016 0.000 1.003 204 V CB 0.552 32.346 31.823 -0.048 0.000 1.037 204 V HN 0.670 nan 8.190 nan 0.000 0.480 205 V N 1.846 121.774 119.914 0.023 0.000 3.645 205 V HA 0.760 4.932 4.120 0.087 0.000 0.275 205 V C 0.620 176.726 176.094 0.019 0.000 1.356 205 V CA 0.610 62.919 62.300 0.015 0.000 1.051 205 V CB 0.208 32.046 31.823 0.026 0.000 0.828 205 V HN 0.824 nan 8.190 nan 0.000 0.441 206 A N 0.457 123.304 122.820 0.045 0.000 2.549 206 A HA 0.834 5.206 4.320 0.087 0.000 0.297 206 A C -1.545 176.091 177.584 0.087 0.000 1.061 206 A CA -0.510 51.557 52.037 0.049 0.000 0.690 206 A CB 2.177 21.201 19.000 0.040 0.000 1.287 206 A HN 0.565 nan 8.150 nan 0.000 0.402 207 L N 3.051 124.310 121.223 0.060 0.000 2.362 207 L HA 0.927 5.320 4.340 0.087 0.000 0.275 207 L C -0.916 175.971 176.870 0.029 0.000 0.998 207 L CA -0.788 54.078 54.840 0.043 0.000 0.820 207 L CB 1.396 43.441 42.059 -0.024 0.000 1.270 207 L HN 0.844 nan 8.230 nan 0.000 0.415 208 I N 1.026 121.606 120.570 0.016 0.000 3.074 208 I HA 0.503 4.725 4.170 0.087 0.000 0.310 208 I C -1.319 174.783 176.117 -0.025 0.000 1.153 208 I CA -0.828 60.471 61.300 -0.001 0.000 0.993 208 I CB 2.075 40.073 38.000 -0.004 0.000 1.237 208 I HN 0.626 nan 8.210 nan 0.000 0.443 209 N N 3.009 121.680 118.700 -0.048 0.000 2.529 209 N HA 0.025 4.817 4.740 0.087 0.000 0.278 209 N C 0.575 176.041 175.510 -0.074 0.000 1.146 209 N CA 0.062 53.064 53.050 -0.081 0.000 0.980 209 N CB 1.244 39.677 38.487 -0.091 0.000 1.124 209 N HN 0.912 nan 8.380 nan 0.000 0.458 210 D N 2.265 122.616 120.400 -0.082 0.000 2.182 210 D HA -0.175 4.517 4.640 0.087 0.000 0.201 210 D C 0.930 177.197 176.300 -0.057 0.000 0.986 210 D CA 1.534 55.499 54.000 -0.058 0.000 0.847 210 D CB -0.366 40.400 40.800 -0.058 0.000 0.942 210 D HN 0.487 nan 8.370 nan 0.000 0.467 211 T N 0.452 114.962 114.554 -0.072 0.000 2.867 211 T HA -0.089 4.313 4.350 0.087 0.000 0.268 211 T C 2.027 176.682 174.700 -0.074 0.000 1.057 211 T CA 1.738 63.796 62.100 -0.070 0.000 1.136 211 T CB -0.421 68.391 68.868 -0.093 0.000 0.874 211 T HN 0.274 nan 8.240 nan 0.000 0.466 212 T N 1.389 115.888 114.554 -0.092 0.000 2.720 212 T HA -0.066 4.337 4.350 0.087 0.000 0.268 212 T C 2.321 176.975 174.700 -0.076 0.000 1.037 212 T CA 1.323 63.355 62.100 -0.112 0.000 1.144 212 T CB -0.885 67.910 68.868 -0.122 0.000 0.864 212 T HN 0.520 nan 8.240 nan 0.000 0.444 213 G N 1.169 109.936 108.800 -0.054 0.000 2.440 213 G HA2 -0.243 3.769 3.960 0.087 0.000 0.218 213 G HA3 -0.243 3.769 3.960 0.087 0.000 0.218 213 G C 1.727 176.613 174.900 -0.023 0.000 1.154 213 G CA 1.503 46.580 45.100 -0.038 0.000 0.767 213 G HN 0.453 nan 8.290 nan 0.000 0.552 214 T N 1.012 115.554 114.554 -0.020 0.000 2.746 214 T HA -0.132 4.271 4.350 0.087 0.000 0.267 214 T C 2.245 176.958 174.700 0.022 0.000 1.039 214 T CA 1.235 63.335 62.100 -0.000 0.000 1.142 214 T CB -0.252 68.610 68.868 -0.010 0.000 0.866 214 T HN 0.162 nan 8.240 nan 0.000 0.444 215 L N 1.281 122.512 121.223 0.012 0.000 1.970 215 L HA -0.058 4.334 4.340 0.087 0.000 0.212 215 L C 2.392 179.324 176.870 0.103 0.000 1.071 215 L CA 1.777 56.646 54.840 0.049 0.000 0.751 215 L CB -0.767 41.289 42.059 -0.006 0.000 0.889 215 L HN 0.083 nan 8.230 nan 0.000 0.432 216 V N -0.035 119.925 119.914 0.077 0.000 2.488 216 V HA -0.128 4.044 4.120 0.087 0.000 0.246 216 V C 2.768 178.941 176.094 0.132 0.000 1.046 216 V CA 1.260 63.644 62.300 0.141 0.000 1.053 216 V CB -1.128 30.746 31.823 0.086 0.000 0.679 216 V HN 0.610 nan 8.190 nan 0.000 0.458 217 A N -0.086 122.772 122.820 0.064 0.000 1.902 217 A HA -0.201 4.171 4.320 0.087 0.000 0.217 217 A C 2.473 180.166 177.584 0.182 0.000 1.181 217 A CA 2.341 54.415 52.037 0.061 0.000 0.623 217 A CB -0.634 18.351 19.000 -0.024 0.000 0.818 217 A HN 0.506 nan 8.150 nan 0.000 0.443 218 S N -0.744 115.045 115.700 0.148 0.000 2.406 218 S HA -0.062 4.460 4.470 0.087 0.000 0.228 218 S C 1.751 176.454 174.600 0.173 0.000 1.020 218 S CA 1.165 59.462 58.200 0.161 0.000 0.965 218 S CB -0.260 63.007 63.200 0.112 0.000 0.798 218 S HN 0.463 nan 8.310 nan 0.000 0.488 219 L N 0.734 122.063 121.223 0.176 0.000 2.217 219 L HA 0.092 4.485 4.340 0.087 0.000 0.211 219 L C 1.861 178.847 176.870 0.193 0.000 1.107 219 L CA 1.423 56.351 54.840 0.147 0.000 0.783 219 L CB -0.856 41.305 42.059 0.169 0.000 0.919 219 L HN 0.363 nan 8.230 nan 0.000 0.442 220 Y N 0.217 120.597 120.300 0.133 0.000 2.181 220 Y HA -0.261 4.348 4.550 0.099 0.000 0.288 220 Y C 2.527 178.595 175.900 0.280 0.000 1.146 220 Y CA 2.467 60.665 58.100 0.164 0.000 1.164 220 Y CB -0.382 38.148 38.460 0.117 0.000 0.982 220 Y HN 0.394 nan 8.280 nan 0.000 0.515 221 T N -2.921 111.834 114.554 0.334 0.000 3.014 221 T HA -0.004 4.398 4.350 0.087 0.000 0.263 221 T C 0.279 175.014 174.700 0.060 0.000 1.078 221 T CA 0.735 62.973 62.100 0.230 0.000 1.135 221 T CB -0.063 69.000 68.868 0.325 0.000 0.895 221 T HN 0.282 nan 8.240 nan 0.000 0.480 222 D N 1.573 122.012 120.400 0.064 0.000 2.389 222 D HA 0.381 5.073 4.640 0.087 0.000 0.256 222 D C -2.568 173.701 176.300 -0.052 0.000 1.239 222 D CA -2.611 51.382 54.000 -0.012 0.000 0.925 222 D CB 1.972 42.824 40.800 0.086 0.000 1.145 222 D HN -0.092 nan 8.370 nan 0.000 0.542 223 P HA -0.004 nan 4.420 nan 0.000 0.234 223 P C 0.724 177.898 177.300 -0.209 0.000 1.167 223 P CA 0.771 63.784 63.100 -0.145 0.000 0.763 223 P CB 0.260 31.867 31.700 -0.156 0.000 0.835 224 Q N -1.621 118.026 119.800 -0.255 0.000 2.403 224 Q HA 0.053 4.446 4.340 0.087 0.000 0.203 224 Q C 0.137 175.979 176.000 -0.264 0.000 0.932 224 Q CA 0.374 55.950 55.803 -0.379 0.000 0.945 224 Q CB -0.303 27.965 28.738 -0.782 0.000 1.045 224 Q HN 0.168 nan 8.270 nan 0.000 0.511 225 T N 1.628 116.113 114.554 -0.115 0.000 2.853 225 T HA 0.059 4.461 4.350 0.087 0.000 0.298 225 T C 0.884 175.530 174.700 -0.091 0.000 0.978 225 T CA 0.267 62.354 62.100 -0.022 0.000 1.152 225 T CB 0.652 69.547 68.868 0.045 0.000 0.914 225 T HN 0.059 nan 8.240 nan 0.000 0.539 226 K N 2.373 122.719 120.400 -0.090 0.000 2.374 226 K HA 0.330 4.702 4.320 0.087 0.000 0.202 226 K C 0.151 176.812 176.600 0.101 0.000 1.040 226 K CA 0.041 56.227 56.287 -0.168 0.000 1.085 226 K CB 0.725 32.930 32.500 -0.492 0.000 0.873 226 K HN 0.596 nan 8.250 nan 0.000 0.539 227 M N -0.420 119.254 119.600 0.123 0.000 2.490 227 M HA 0.351 4.883 4.480 0.087 0.000 0.286 227 M C -1.738 174.623 176.300 0.102 0.000 1.185 227 M CA -0.565 54.835 55.300 0.166 0.000 0.912 227 M CB 2.317 35.020 32.600 0.172 0.000 1.744 227 M HN 0.047 nan 8.290 nan 0.000 0.494 228 G N 3.352 112.200 108.800 0.080 0.000 2.415 228 G HA2 0.728 4.741 3.960 0.087 0.000 0.327 228 G HA3 0.728 4.741 3.960 0.087 0.000 0.327 228 G C -1.964 172.949 174.900 0.021 0.000 1.182 228 G CA -0.570 44.548 45.100 0.031 0.000 0.924 228 G HN 0.808 nan 8.290 nan 0.000 0.470 229 I N 2.181 122.750 120.570 -0.002 0.000 2.619 229 I HA 0.473 4.695 4.170 0.087 0.000 0.292 229 I C -1.258 174.856 176.117 -0.004 0.000 1.100 229 I CA -1.237 60.081 61.300 0.029 0.000 1.043 229 I CB 1.935 39.986 38.000 0.086 0.000 1.239 229 I HN 0.156 nan 8.210 nan 0.000 0.420 230 I N 8.423 129.014 120.570 0.034 0.000 2.362 230 I HA 0.388 4.611 4.170 0.087 0.000 0.289 230 I C -0.314 175.851 176.117 0.081 0.000 0.994 230 I CA -0.464 60.855 61.300 0.033 0.000 1.158 230 I CB 1.436 39.446 38.000 0.016 0.000 1.315 230 I HN 0.446 nan 8.210 nan 0.000 0.451 231 I N 5.994 126.600 120.570 0.061 0.000 2.555 231 I HA 0.506 4.728 4.170 0.087 0.000 0.275 231 I C 0.568 176.691 176.117 0.010 0.000 1.082 231 I CA -0.040 61.290 61.300 0.049 0.000 1.167 231 I CB 1.316 39.334 38.000 0.031 0.000 1.312 231 I HN 0.705 nan 8.210 nan 0.000 0.493 232 G N 1.987 110.805 108.800 0.030 0.000 3.253 232 G HA2 0.244 4.256 3.960 0.087 0.000 0.175 232 G HA3 0.244 4.256 3.960 0.087 0.000 0.175 232 G C 0.886 175.813 174.900 0.045 0.000 1.098 232 G CA 0.506 45.624 45.100 0.029 0.000 0.790 232 G HN 0.329 nan 8.290 nan 0.000 0.648 233 T N -1.271 113.308 114.554 0.042 0.000 2.746 233 T HA 0.224 4.626 4.350 0.087 0.000 0.267 233 T C 1.333 176.047 174.700 0.023 0.000 1.039 233 T CA 1.436 63.556 62.100 0.034 0.000 1.142 233 T CB -0.503 68.356 68.868 -0.015 0.000 0.866 233 T HN 0.892 nan 8.240 nan 0.000 0.444 234 G N 0.683 109.496 108.800 0.022 0.000 2.552 234 G HA2 0.602 4.615 3.960 0.087 0.000 0.324 234 G HA3 0.602 4.615 3.960 0.087 0.000 0.324 234 G C -0.936 174.013 174.900 0.082 0.000 1.217 234 G CA -0.394 44.736 45.100 0.050 0.000 0.989 234 G HN 0.870 nan 8.290 nan 0.000 0.490 235 V N -1.564 118.426 119.914 0.128 0.000 2.876 235 V HA 0.920 5.093 4.120 0.087 0.000 0.312 235 V C -0.938 175.281 176.094 0.208 0.000 1.085 235 V CA -1.086 61.332 62.300 0.197 0.000 0.945 235 V CB 1.914 33.891 31.823 0.257 0.000 1.017 235 V HN 0.866 nan 8.190 nan 0.000 0.428 236 N N 0.751 119.541 118.700 0.149 0.000 3.322 236 N HA 0.760 5.552 4.740 0.087 0.000 0.233 236 N C -0.802 174.485 175.510 -0.372 0.000 1.399 236 N CA 0.356 53.284 53.050 -0.202 0.000 0.894 236 N CB 2.177 40.581 38.487 -0.139 0.000 1.440 236 N HN 1.442 nan 8.380 nan 0.000 0.503 237 G N -0.529 107.803 108.800 -0.781 0.000 2.706 237 G HA2 0.864 4.877 3.960 0.087 0.000 0.297 237 G HA3 0.864 4.877 3.960 0.087 0.000 0.297 237 G C -1.747 173.033 174.900 -0.200 0.000 1.403 237 G CA -0.205 44.677 45.100 -0.363 0.000 0.954 237 G HN 0.646 nan 8.290 nan 0.000 0.500 238 A N 0.434 123.235 122.820 -0.031 0.000 2.475 238 A HA 0.975 5.348 4.320 0.087 0.000 0.301 238 A C -1.091 176.561 177.584 0.113 0.000 1.059 238 A CA -0.781 51.249 52.037 -0.011 0.000 0.710 238 A CB 1.384 20.317 19.000 -0.112 0.000 1.288 238 A HN 1.987 nan 8.150 nan 0.000 0.408 239 Y N -1.211 119.050 120.300 -0.064 0.000 2.744 239 Y HA 0.754 5.358 4.550 0.090 0.000 0.330 239 Y C -1.811 174.088 175.900 -0.001 0.000 1.263 239 Y CA -1.601 56.527 58.100 0.048 0.000 1.065 239 Y CB 0.889 39.437 38.460 0.146 0.000 1.306 239 Y HN 0.516 nan 8.280 nan 0.000 0.459 240 Y N 2.086 122.400 120.300 0.023 0.000 2.341 240 Y HA 0.299 4.905 4.550 0.093 0.000 0.340 240 Y C 0.366 176.264 175.900 -0.004 0.000 0.997 240 Y CA -0.185 57.875 58.100 -0.067 0.000 1.149 240 Y CB 0.915 39.515 38.460 0.233 0.000 1.171 240 Y HN 0.668 nan 8.280 nan 0.000 0.494 241 D N 1.010 121.337 120.400 -0.122 0.000 2.507 241 D HA 0.398 5.090 4.640 0.087 0.000 0.280 241 D C -1.110 175.243 176.300 0.089 0.000 1.219 241 D CA -0.155 53.900 54.000 0.091 0.000 1.085 241 D CB 1.924 42.736 40.800 0.020 0.000 1.134 241 D HN 0.340 nan 8.370 nan 0.000 0.583 242 V N 0.614 120.563 119.914 0.058 0.000 2.823 242 V HA 0.167 4.339 4.120 0.087 0.000 0.312 242 V C 1.282 177.370 176.094 -0.010 0.000 1.072 242 V CA -0.610 61.708 62.300 0.030 0.000 0.937 242 V CB 1.824 33.679 31.823 0.054 0.000 1.013 242 V HN 0.443 nan 8.190 nan 0.000 0.430 243 V N 4.272 124.171 119.914 -0.026 0.000 2.282 243 V HA -0.204 3.968 4.120 0.087 0.000 0.249 243 V C 2.559 178.642 176.094 -0.018 0.000 1.057 243 V CA 2.969 65.246 62.300 -0.038 0.000 1.032 243 V CB -0.641 31.166 31.823 -0.027 0.000 0.645 243 V HN 1.145 nan 8.190 nan 0.000 0.447 244 S N 0.574 116.273 115.700 -0.003 0.000 2.465 244 S HA -0.104 4.419 4.470 0.087 0.000 0.241 244 S C 1.763 176.364 174.600 0.002 0.000 1.000 244 S CA 1.226 59.427 58.200 0.003 0.000 0.964 244 S CB -0.628 62.577 63.200 0.008 0.000 0.763 244 S HN 0.625 nan 8.310 nan 0.000 0.512 245 G N 0.545 109.346 108.800 0.002 0.000 3.181 245 G HA2 0.425 4.437 3.960 0.087 0.000 0.219 245 G HA3 0.425 4.437 3.960 0.087 0.000 0.219 245 G C 0.289 175.188 174.900 -0.002 0.000 1.182 245 G CA -0.342 44.762 45.100 0.007 0.000 0.791 245 G HN 0.584 nan 8.290 nan 0.000 0.537 246 I N 0.579 121.139 120.570 -0.017 0.000 2.621 246 I HA 0.181 4.403 4.170 0.087 0.000 0.276 246 I C 1.137 177.243 176.117 -0.017 0.000 1.118 246 I CA -0.313 60.968 61.300 -0.030 0.000 1.159 246 I CB 1.541 39.498 38.000 -0.072 0.000 1.357 246 I HN 0.113 nan 8.210 nan 0.000 0.513 247 E N 5.262 125.458 120.200 -0.006 0.000 2.118 247 E HA -0.236 4.166 4.350 0.087 0.000 0.195 247 E C 1.878 178.480 176.600 0.003 0.000 0.992 247 E CA 1.449 57.850 56.400 0.001 0.000 0.804 247 E CB 0.277 29.979 29.700 0.003 0.000 0.741 247 E HN 0.655 nan 8.360 nan 0.000 0.458 248 K N 0.153 120.552 120.400 -0.001 0.000 2.515 248 K HA -0.096 4.277 4.320 0.087 0.000 0.196 248 K C 1.573 178.183 176.600 0.017 0.000 1.038 248 K CA 0.824 57.115 56.287 0.006 0.000 0.967 248 K CB -0.007 32.495 32.500 0.002 0.000 0.780 248 K HN 0.222 nan 8.250 nan 0.000 0.483 249 L N 1.340 122.571 121.223 0.012 0.000 2.640 249 L HA 0.173 4.565 4.340 0.087 0.000 0.230 249 L C -0.038 176.858 176.870 0.044 0.000 1.123 249 L CA -0.299 54.566 54.840 0.041 0.000 0.900 249 L CB 0.151 42.224 42.059 0.023 0.000 1.146 249 L HN 0.186 nan 8.230 nan 0.000 0.484 250 E N 0.523 120.739 120.200 0.027 0.000 2.465 250 E HA 0.143 4.546 4.350 0.087 0.000 0.260 250 E C 1.130 177.747 176.600 0.029 0.000 0.980 250 E CA 0.800 57.215 56.400 0.025 0.000 0.927 250 E CB 0.454 30.164 29.700 0.016 0.000 0.934 250 E HN 0.326 nan 8.360 nan 0.000 0.459 251 G N 2.804 111.621 108.800 0.029 0.000 2.199 251 G HA2 -0.302 3.711 3.960 0.087 0.000 0.254 251 G HA3 -0.302 3.711 3.960 0.087 0.000 0.254 251 G C 0.679 175.598 174.900 0.032 0.000 0.982 251 G CA 0.362 45.477 45.100 0.025 0.000 0.632 251 G HN 0.509 nan 8.290 nan 0.000 0.529 252 L N -0.030 121.223 121.223 0.049 0.000 2.638 252 L HA 0.467 4.860 4.340 0.087 0.000 0.232 252 L C 1.160 178.076 176.870 0.076 0.000 1.099 252 L CA -0.104 54.772 54.840 0.061 0.000 0.883 252 L CB 0.193 42.304 42.059 0.088 0.000 1.136 252 L HN 0.114 nan 8.230 nan 0.000 0.492 253 L N 1.826 123.100 121.223 0.084 0.000 2.334 253 L HA 0.367 4.760 4.340 0.087 0.000 0.277 253 L C -2.034 174.869 176.870 0.055 0.000 1.075 253 L CA -1.905 52.996 54.840 0.102 0.000 0.804 253 L CB 0.969 43.096 42.059 0.114 0.000 1.174 253 L HN -0.189 nan 8.230 nan 0.000 0.438 254 P HA 0.107 nan 4.420 nan 0.000 0.274 254 P C -0.140 177.177 177.300 0.028 0.000 1.237 254 P CA -0.348 62.765 63.100 0.022 0.000 0.793 254 P CB 0.786 32.490 31.700 0.006 0.000 0.977 255 E N 0.430 120.641 120.200 0.018 0.000 2.268 255 E HA -0.164 4.238 4.350 0.087 0.000 0.195 255 E C 1.089 177.700 176.600 0.017 0.000 0.995 255 E CA 1.033 57.444 56.400 0.017 0.000 0.836 255 E CB -0.160 29.546 29.700 0.011 0.000 0.763 255 E HN 0.585 nan 8.360 nan 0.000 0.491 256 D N 0.457 120.867 120.400 0.016 0.000 2.363 256 D HA -0.101 4.591 4.640 0.087 0.000 0.226 256 D C 0.441 176.756 176.300 0.024 0.000 1.020 256 D CA 0.356 54.365 54.000 0.016 0.000 0.892 256 D CB 0.007 40.813 40.800 0.011 0.000 0.900 256 D HN 0.185 nan 8.370 nan 0.000 0.531 257 I N 1.381 121.974 120.570 0.038 0.000 2.412 257 I HA 0.338 4.560 4.170 0.087 0.000 0.279 257 I C 0.988 177.126 176.117 0.036 0.000 1.063 257 I CA -0.796 60.534 61.300 0.050 0.000 1.193 257 I CB 1.351 39.411 38.000 0.099 0.000 1.370 257 I HN -0.120 nan 8.210 nan 0.000 0.479 258 G N 5.862 114.673 108.800 0.020 0.000 2.616 258 G HA2 0.260 4.273 3.960 0.087 0.000 0.268 258 G HA3 0.260 4.273 3.960 0.087 0.000 0.268 258 G C -1.503 173.403 174.900 0.010 0.000 1.213 258 G CA -0.891 44.217 45.100 0.014 0.000 0.926 258 G HN 0.330 nan 8.290 nan 0.000 0.523 259 P HA -0.060 nan 4.420 nan 0.000 0.220 259 P C 0.798 178.102 177.300 0.007 0.000 1.148 259 P CA 1.283 64.389 63.100 0.009 0.000 0.803 259 P CB 0.168 31.874 31.700 0.010 0.000 0.782 260 D N -1.372 119.032 120.400 0.007 0.000 2.328 260 D HA 0.017 4.709 4.640 0.087 0.000 0.221 260 D C 0.413 176.710 176.300 -0.005 0.000 1.072 260 D CA -0.171 53.835 54.000 0.009 0.000 0.850 260 D CB -0.538 40.271 40.800 0.015 0.000 0.922 260 D HN -0.043 nan 8.370 nan 0.000 0.516 261 S N 1.132 116.822 115.700 -0.017 0.000 2.549 261 S HA 0.281 4.803 4.470 0.087 0.000 0.279 261 S C -2.415 172.146 174.600 -0.065 0.000 1.321 261 S CA -1.073 57.099 58.200 -0.046 0.000 1.054 261 S CB 0.648 63.831 63.200 -0.028 0.000 0.899 261 S HN -0.082 nan 8.310 nan 0.000 0.497 262 P HA 0.281 nan 4.420 nan 0.000 0.270 262 P C -0.852 176.428 177.300 -0.034 0.000 1.223 262 P CA -0.261 62.761 63.100 -0.129 0.000 0.785 262 P CB 0.392 31.752 31.700 -0.566 0.000 0.923 263 M N 1.956 121.570 119.600 0.024 0.000 2.183 263 M HA 0.564 5.096 4.480 0.087 0.000 0.277 263 M C -1.284 174.865 176.300 -0.251 0.000 0.995 263 M CA -0.740 54.485 55.300 -0.125 0.000 0.969 263 M CB 1.256 33.712 32.600 -0.241 0.000 1.659 263 M HN 0.334 nan 8.290 nan 0.000 0.462 264 A N 5.344 127.902 122.820 -0.437 0.000 2.511 264 A HA 0.606 4.978 4.320 0.087 0.000 0.242 264 A C -0.508 176.747 177.584 -0.549 0.000 1.069 264 A CA -0.069 51.516 52.037 -0.753 0.000 0.763 264 A CB -0.039 18.498 19.000 -0.772 0.000 1.001 264 A HN 0.774 nan 8.150 nan 0.000 0.498 265 I N 2.382 122.586 120.570 -0.609 0.000 2.465 265 I HA 0.201 4.423 4.170 0.087 0.000 0.291 265 I C -0.219 175.708 176.117 -0.318 0.000 1.014 265 I CA -0.689 60.331 61.300 -0.467 0.000 1.093 265 I CB 1.687 39.352 38.000 -0.558 0.000 1.267 265 I HN 0.763 nan 8.210 nan 0.000 0.431 266 N N 4.736 123.308 118.700 -0.214 0.000 2.500 266 N HA 0.151 4.943 4.740 0.087 0.000 0.236 266 N C 0.682 176.133 175.510 -0.098 0.000 1.022 266 N CA -0.256 52.705 53.050 -0.149 0.000 0.935 266 N CB 0.839 39.249 38.487 -0.129 0.000 1.147 266 N HN 0.557 nan 8.380 nan 0.000 0.512 267 C N 1.753 121.005 119.300 -0.081 0.000 2.446 267 C HA 0.012 4.525 4.460 0.087 0.000 0.277 267 C C 0.593 175.587 174.990 0.007 0.000 1.275 267 C CA 0.108 59.129 59.018 0.005 0.000 1.727 267 C CB -0.961 26.807 27.740 0.047 0.000 2.010 267 C HN 0.767 nan 8.230 nan 0.000 0.486 268 E N -0.148 120.007 120.200 -0.075 0.000 2.297 268 E HA -0.220 4.182 4.350 0.087 0.000 0.228 268 E C -0.024 176.685 176.600 0.181 0.000 1.213 268 E CA 0.738 57.146 56.400 0.014 0.000 0.712 268 E CB -1.801 27.914 29.700 0.025 0.000 1.202 268 E HN 0.965 nan 8.360 nan 0.000 0.376 269 Y N -2.063 118.362 120.300 0.208 0.000 2.477 269 Y HA 0.438 5.047 4.550 0.097 0.000 0.303 269 Y C 1.777 177.908 175.900 0.385 0.000 1.202 269 Y CA -0.200 58.060 58.100 0.268 0.000 1.282 269 Y CB -0.881 37.778 38.460 0.332 0.000 1.071 269 Y HN 0.014 nan 8.280 nan 0.000 0.510 270 G N 0.835 110.028 108.800 0.654 0.000 2.485 270 G HA2 -0.289 3.723 3.960 0.087 0.000 0.221 270 G HA3 -0.289 3.723 3.960 0.087 0.000 0.221 270 G C 1.526 176.654 174.900 0.379 0.000 1.115 270 G CA 1.232 46.636 45.100 0.506 0.000 0.751 270 G HN 0.550 nan 8.290 nan 0.000 0.567 271 S N -0.476 115.397 115.700 0.288 0.000 2.605 271 S HA 0.282 4.805 4.470 0.087 0.000 0.217 271 S C 0.595 175.266 174.600 0.118 0.000 0.958 271 S CA -0.831 57.471 58.200 0.170 0.000 0.919 271 S CB -0.242 63.025 63.200 0.112 0.000 0.780 271 S HN 0.229 nan 8.310 nan 0.000 0.507 272 F N 3.948 123.883 119.950 -0.026 0.000 2.608 272 F HA 0.229 4.808 4.527 0.086 0.000 0.380 272 F C 0.779 176.475 175.800 -0.175 0.000 1.083 272 F CA 0.022 57.843 58.000 -0.297 0.000 1.266 272 F CB -0.253 38.186 39.000 -0.935 0.000 1.076 272 F HN 0.278 nan 8.300 nan 0.000 0.574 273 D N 3.617 123.456 120.400 -0.936 0.000 2.800 273 D HA -0.265 4.428 4.640 0.087 0.000 0.232 273 D C 0.696 176.797 176.300 -0.331 0.000 1.137 273 D CA 0.960 54.494 54.000 -0.777 0.000 0.718 273 D CB -1.367 38.762 40.800 -1.119 0.000 1.084 273 D HN 0.694 nan 8.370 nan 0.000 0.432 274 N N 0.050 118.598 118.700 -0.253 0.000 2.348 274 N HA -0.121 4.671 4.740 0.087 0.000 0.185 274 N C 1.291 176.466 175.510 -0.559 0.000 1.019 274 N CA 1.133 54.006 53.050 -0.295 0.000 0.880 274 N CB -0.018 38.364 38.487 -0.176 0.000 0.965 274 N HN 0.520 nan 8.380 nan 0.000 0.437 275 E N -0.226 119.764 120.200 -0.351 0.000 2.418 275 E HA -0.057 4.345 4.350 0.087 0.000 0.197 275 E C -0.337 176.117 176.600 -0.244 0.000 1.026 275 E CA 0.270 56.496 56.400 -0.289 0.000 0.862 275 E CB -0.228 29.388 29.700 -0.140 0.000 0.799 275 E HN 0.284 nan 8.360 nan 0.000 0.518 276 H N -1.416 117.566 119.070 -0.146 0.000 2.748 276 H HA -0.170 4.438 4.556 0.087 0.000 0.322 276 H C 0.414 175.658 175.328 -0.140 0.000 1.208 276 H CA 0.700 56.665 56.048 -0.139 0.000 1.151 276 H CB -1.900 27.804 29.762 -0.097 0.000 1.505 276 H HN 0.235 nan 8.280 nan 0.000 0.429 277 L N -0.640 120.533 121.223 -0.083 0.000 2.575 277 L HA 0.060 4.452 4.340 0.087 0.000 0.228 277 L C 2.109 178.876 176.870 -0.172 0.000 1.075 277 L CA 0.927 55.683 54.840 -0.140 0.000 0.867 277 L CB 0.477 42.403 42.059 -0.222 0.000 1.097 277 L HN 0.328 nan 8.230 nan 0.000 0.485 278 V N -4.723 115.089 119.914 -0.171 0.000 3.350 278 V HA 0.256 4.428 4.120 0.087 0.000 0.246 278 V C 0.855 176.931 176.094 -0.030 0.000 1.363 278 V CA -0.329 61.908 62.300 -0.106 0.000 1.162 278 V CB 0.095 31.879 31.823 -0.065 0.000 0.947 278 V HN -0.014 nan 8.190 nan 0.000 0.454 279 L N 3.302 124.500 121.223 -0.042 0.000 2.456 279 L HA 0.331 4.723 4.340 0.087 0.000 0.272 279 L C -1.778 175.092 176.870 -0.000 0.000 1.189 279 L CA -1.157 53.701 54.840 0.029 0.000 0.846 279 L CB 0.499 42.582 42.059 0.041 0.000 1.111 279 L HN 0.176 nan 8.230 nan 0.000 0.475 280 P HA 0.136 nan 4.420 nan 0.000 0.220 280 P C -0.517 176.761 177.300 -0.036 0.000 1.806 280 P CA -0.288 62.804 63.100 -0.014 0.000 0.976 280 P CB -0.039 31.665 31.700 0.006 0.000 1.952 281 R N 0.757 121.217 120.500 -0.067 0.000 2.570 281 R HA 0.232 4.624 4.340 0.087 0.000 0.277 281 R C 1.303 177.537 176.300 -0.111 0.000 1.039 281 R CA 0.400 56.446 56.100 -0.092 0.000 1.065 281 R CB 0.265 30.461 30.300 -0.174 0.000 0.964 281 R HN 0.338 nan 8.270 nan 0.000 0.428 282 T N -1.635 112.861 114.554 -0.097 0.000 2.910 282 T HA 0.179 4.582 4.350 0.087 0.000 0.279 282 T C 1.185 175.758 174.700 -0.213 0.000 0.989 282 T CA -0.979 61.023 62.100 -0.163 0.000 0.968 282 T CB 1.267 70.043 68.868 -0.153 0.000 1.135 282 T HN 0.662 nan 8.240 nan 0.000 0.562 283 K N -0.249 119.920 120.400 -0.385 0.000 2.152 283 K HA -0.212 4.160 4.320 0.087 0.000 0.206 283 K C 1.551 177.895 176.600 -0.426 0.000 1.048 283 K CA 1.698 57.714 56.287 -0.452 0.000 0.933 283 K CB -0.798 31.359 32.500 -0.572 0.000 0.721 283 K HN 0.660 nan 8.250 nan 0.000 0.447 284 Y N 2.407 122.709 120.300 0.002 0.000 2.263 284 Y HA -0.090 4.512 4.550 0.087 0.000 0.292 284 Y C 2.018 177.933 175.900 0.024 0.000 1.130 284 Y CA 1.068 59.193 58.100 0.041 0.000 1.179 284 Y CB -0.429 38.105 38.460 0.124 0.000 0.998 284 Y HN 0.139 nan 8.280 nan 0.000 0.532 285 D N -0.161 120.307 120.400 0.113 0.000 2.144 285 D HA -0.137 4.556 4.640 0.087 0.000 0.200 285 D C 2.329 178.599 176.300 -0.051 0.000 0.978 285 D CA 1.367 55.382 54.000 0.025 0.000 0.833 285 D CB -0.305 40.492 40.800 -0.006 0.000 0.961 285 D HN 0.209 nan 8.370 nan 0.000 0.470 286 V N 1.807 121.666 119.914 -0.092 0.000 2.287 286 V HA -0.240 3.933 4.120 0.087 0.000 0.248 286 V C 2.595 178.662 176.094 -0.045 0.000 1.053 286 V CA 1.215 63.452 62.300 -0.106 0.000 1.027 286 V CB -0.401 31.348 31.823 -0.124 0.000 0.646 286 V HN 0.176 nan 8.190 nan 0.000 0.447 287 I N -0.507 120.052 120.570 -0.019 0.000 2.179 287 I HA -0.273 3.949 4.170 0.087 0.000 0.242 287 I C 2.325 178.477 176.117 0.059 0.000 1.088 287 I CA 1.820 63.135 61.300 0.025 0.000 1.357 287 I CB -0.368 37.661 38.000 0.050 0.000 1.051 287 I HN 0.241 nan 8.210 nan 0.000 0.409 288 I N 0.701 121.313 120.570 0.070 0.000 2.163 288 I HA -0.344 3.878 4.170 0.087 0.000 0.243 288 I C 2.316 178.491 176.117 0.097 0.000 1.085 288 I CA 1.710 63.079 61.300 0.116 0.000 1.347 288 I CB -0.406 37.655 38.000 0.102 0.000 1.044 288 I HN 0.291 nan 8.210 nan 0.000 0.408 289 D N 0.816 121.227 120.400 0.020 0.000 2.117 289 D HA -0.194 4.498 4.640 0.087 0.000 0.198 289 D C 2.072 178.406 176.300 0.056 0.000 0.982 289 D CA 1.420 55.431 54.000 0.018 0.000 0.828 289 D CB 0.010 40.792 40.800 -0.031 0.000 0.967 289 D HN 0.306 nan 8.370 nan 0.000 0.464 290 E N -0.177 120.050 120.200 0.045 0.000 2.204 290 E HA -0.127 4.276 4.350 0.087 0.000 0.195 290 E C 1.522 178.165 176.600 0.072 0.000 0.990 290 E CA 0.761 57.191 56.400 0.050 0.000 0.821 290 E CB 0.022 29.742 29.700 0.033 0.000 0.750 290 E HN 0.490 nan 8.360 nan 0.000 0.477 291 E N 0.621 120.881 120.200 0.099 0.000 2.479 291 E HA 0.009 4.411 4.350 0.087 0.000 0.193 291 E C 0.474 177.170 176.600 0.160 0.000 1.049 291 E CA -0.136 56.341 56.400 0.127 0.000 0.870 291 E CB 0.502 30.289 29.700 0.146 0.000 0.944 291 E HN 0.077 nan 8.360 nan 0.000 0.492 292 S N 0.654 116.448 115.700 0.157 0.000 2.655 292 S HA 0.162 4.684 4.470 0.087 0.000 0.265 292 S C -1.769 172.898 174.600 0.111 0.000 1.240 292 S CA -1.203 57.099 58.200 0.170 0.000 0.986 292 S CB 0.938 64.245 63.200 0.178 0.000 0.985 292 S HN -0.253 nan 8.310 nan 0.000 0.562 293 P HA 0.013 nan 4.420 nan 0.000 0.218 293 P C 0.142 177.479 177.300 0.061 0.000 1.148 293 P CA 1.103 64.241 63.100 0.063 0.000 0.822 293 P CB 0.072 31.798 31.700 0.044 0.000 0.784 294 R N -1.139 119.402 120.500 0.069 0.000 2.585 294 R HA 0.291 4.683 4.340 0.087 0.000 0.278 294 R C -2.656 173.682 176.300 0.065 0.000 1.663 294 R CA -1.903 54.232 56.100 0.060 0.000 1.592 294 R CB 1.081 31.415 30.300 0.056 0.000 1.200 294 R HN 0.049 nan 8.270 nan 0.000 0.611 295 P HA -0.038 nan 4.420 nan 0.000 0.264 295 P C 0.795 178.138 177.300 0.071 0.000 1.183 295 P CA 1.124 64.265 63.100 0.069 0.000 0.763 295 P CB 0.798 32.534 31.700 0.060 0.000 0.807 296 G N 0.912 109.776 108.800 0.108 0.000 2.179 296 G HA2 -0.202 3.811 3.960 0.087 0.000 0.260 296 G HA3 -0.202 3.811 3.960 0.087 0.000 0.260 296 G C 0.118 175.042 174.900 0.041 0.000 0.977 296 G CA -0.228 44.935 45.100 0.105 0.000 0.641 296 G HN 0.528 nan 8.290 nan 0.000 0.533 297 Q N -0.548 119.287 119.800 0.060 0.000 2.241 297 Q HA 0.567 4.959 4.340 0.087 0.000 0.262 297 Q C 0.708 176.753 176.000 0.076 0.000 1.014 297 Q CA -0.601 55.233 55.803 0.051 0.000 0.885 297 Q CB 0.791 29.559 28.738 0.050 0.000 1.311 297 Q HN 0.331 nan 8.270 nan 0.000 0.461 298 Q N -0.639 119.211 119.800 0.083 0.000 2.453 298 Q HA -0.254 4.138 4.340 0.087 0.000 0.294 298 Q C 0.650 176.718 176.000 0.115 0.000 1.295 298 Q CA 0.841 56.713 55.803 0.115 0.000 0.853 298 Q CB -2.081 26.726 28.738 0.115 0.000 1.193 298 Q HN 0.824 nan 8.270 nan 0.000 0.461 299 A N -0.291 122.602 122.820 0.122 0.000 1.908 299 A HA -0.175 4.197 4.320 0.087 0.000 0.218 299 A C 1.561 179.231 177.584 0.144 0.000 1.181 299 A CA 1.611 53.727 52.037 0.131 0.000 0.627 299 A CB -0.472 18.631 19.000 0.172 0.000 0.818 299 A HN 0.431 nan 8.150 nan 0.000 0.445 300 F N 0.461 120.434 119.950 0.038 0.000 2.206 300 F HA -0.011 4.566 4.527 0.084 0.000 0.298 300 F C 2.121 178.001 175.800 0.134 0.000 1.090 300 F CA 1.620 59.678 58.000 0.097 0.000 1.323 300 F CB -0.349 38.758 39.000 0.178 0.000 1.028 300 F HN 0.429 nan 8.300 nan 0.000 0.492 301 E N 0.309 120.588 120.200 0.130 0.000 2.085 301 E HA -0.252 4.151 4.350 0.087 0.000 0.194 301 E C 2.118 178.746 176.600 0.046 0.000 0.994 301 E CA 1.595 58.043 56.400 0.081 0.000 0.801 301 E CB -0.086 29.723 29.700 0.181 0.000 0.743 301 E HN 0.370 nan 8.360 nan 0.000 0.453 302 K N -0.484 119.882 120.400 -0.056 0.000 2.147 302 K HA -0.083 4.289 4.320 0.087 0.000 0.205 302 K C 1.813 178.282 176.600 -0.218 0.000 1.049 302 K CA 1.130 57.192 56.287 -0.375 0.000 0.936 302 K CB 0.054 32.297 32.500 -0.427 0.000 0.722 302 K HN 0.237 nan 8.250 nan 0.000 0.446 303 M N 0.068 119.603 119.600 -0.108 0.000 2.556 303 M HA -0.003 4.529 4.480 0.087 0.000 0.245 303 M C 1.496 177.750 176.300 -0.077 0.000 1.128 303 M CA 1.096 56.362 55.300 -0.056 0.000 1.069 303 M CB 0.038 32.642 32.600 0.006 0.000 1.469 303 M HN 0.223 nan 8.290 nan 0.000 0.494 304 T N -5.086 109.384 114.554 -0.141 0.000 2.993 304 T HA 0.127 4.530 4.350 0.087 0.000 0.260 304 T C 0.834 175.529 174.700 -0.008 0.000 0.939 304 T CA -0.039 61.973 62.100 -0.148 0.000 0.886 304 T CB 0.184 68.774 68.868 -0.463 0.000 1.209 304 T HN 0.152 nan 8.240 nan 0.000 0.518 305 S N 0.763 116.526 115.700 0.105 0.000 2.564 305 S HA 0.479 5.001 4.470 0.087 0.000 0.278 305 S C 1.769 176.477 174.600 0.180 0.000 1.333 305 S CA 0.123 58.430 58.200 0.178 0.000 1.048 305 S CB 0.678 64.065 63.200 0.312 0.000 0.900 305 S HN 0.491 nan 8.310 nan 0.000 0.505 306 G N 2.676 111.533 108.800 0.095 0.000 2.471 306 G HA2 -0.182 3.831 3.960 0.087 0.000 0.219 306 G HA3 -0.182 3.831 3.960 0.087 0.000 0.219 306 G C 1.025 175.986 174.900 0.101 0.000 1.125 306 G CA 0.675 45.816 45.100 0.069 0.000 0.775 306 G HN 0.915 nan 8.290 nan 0.000 0.548 307 Y N 0.503 120.758 120.300 -0.074 0.000 2.315 307 Y HA -0.155 4.449 4.550 0.089 0.000 0.288 307 Y C 1.700 177.458 175.900 -0.236 0.000 1.154 307 Y CA 1.277 59.235 58.100 -0.237 0.000 1.229 307 Y CB 0.023 38.188 38.460 -0.491 0.000 0.980 307 Y HN 0.333 nan 8.280 nan 0.000 0.540 308 Y N -1.582 118.808 120.300 0.150 0.000 2.458 308 Y HA 0.129 4.731 4.550 0.086 0.000 0.256 308 Y C 1.769 177.675 175.900 0.010 0.000 1.159 308 Y CA -0.147 58.018 58.100 0.107 0.000 1.261 308 Y CB 0.011 38.584 38.460 0.189 0.000 1.119 308 Y HN 0.018 nan 8.280 nan 0.000 0.524 309 L N -0.701 120.592 121.223 0.117 0.000 2.093 309 L HA -0.100 4.292 4.340 0.087 0.000 0.208 309 L C 2.543 179.425 176.870 0.020 0.000 1.085 309 L CA 1.438 56.318 54.840 0.066 0.000 0.755 309 L CB -0.790 41.309 42.059 0.067 0.000 0.904 309 L HN 0.375 nan 8.230 nan 0.000 0.435 310 G N -0.288 108.511 108.800 -0.002 0.000 2.402 310 G HA2 -0.297 3.715 3.960 0.087 0.000 0.216 310 G HA3 -0.297 3.715 3.960 0.087 0.000 0.216 310 G C 1.441 176.249 174.900 -0.153 0.000 1.162 310 G CA 0.753 45.817 45.100 -0.060 0.000 0.777 310 G HN 0.308 nan 8.290 nan 0.000 0.539 311 E N 0.717 120.797 120.200 -0.199 0.000 2.058 311 E HA -0.117 4.286 4.350 0.087 0.000 0.194 311 E C 2.416 178.937 176.600 -0.131 0.000 0.997 311 E CA 0.968 57.192 56.400 -0.292 0.000 0.801 311 E CB -0.363 29.049 29.700 -0.481 0.000 0.746 311 E HN 0.528 nan 8.360 nan 0.000 0.450 312 I N -0.009 120.540 120.570 -0.035 0.000 2.163 312 I HA -0.345 3.877 4.170 0.087 0.000 0.243 312 I C 2.551 178.599 176.117 -0.116 0.000 1.085 312 I CA 1.464 62.757 61.300 -0.012 0.000 1.347 312 I CB -0.380 37.629 38.000 0.015 0.000 1.044 312 I HN 0.222 nan 8.210 nan 0.000 0.408 313 M N -0.190 119.335 119.600 -0.125 0.000 2.080 313 M HA -0.251 4.281 4.480 0.087 0.000 0.260 313 M C 2.557 178.807 176.300 -0.083 0.000 1.068 313 M CA 1.763 56.995 55.300 -0.112 0.000 1.109 313 M CB -0.648 31.934 32.600 -0.029 0.000 1.342 313 M HN 0.182 nan 8.290 nan 0.000 0.405 314 R N 1.085 121.526 120.500 -0.099 0.000 2.091 314 R HA -0.163 4.229 4.340 0.087 0.000 0.238 314 R C 1.956 178.228 176.300 -0.048 0.000 1.136 314 R CA 1.566 57.615 56.100 -0.085 0.000 0.959 314 R CB -0.319 29.879 30.300 -0.170 0.000 0.856 314 R HN 0.373 nan 8.270 nan 0.000 0.437 315 L N -0.069 121.118 121.223 -0.060 0.000 2.109 315 L HA -0.107 4.285 4.340 0.087 0.000 0.207 315 L C 2.425 179.245 176.870 -0.085 0.000 1.086 315 L CA 0.553 55.404 54.840 0.017 0.000 0.760 315 L CB -0.228 41.925 42.059 0.156 0.000 0.910 315 L HN 0.054 nan 8.230 nan 0.000 0.437 316 V N 0.195 119.885 119.914 -0.373 0.000 2.295 316 V HA -0.285 3.887 4.120 0.087 0.000 0.246 316 V C 2.406 178.408 176.094 -0.154 0.000 1.049 316 V CA 1.653 63.630 62.300 -0.537 0.000 1.024 316 V CB -0.352 31.168 31.823 -0.505 0.000 0.648 316 V HN 0.337 nan 8.190 nan 0.000 0.447 317 L N -0.918 120.269 121.223 -0.060 0.000 2.046 317 L HA -0.200 4.192 4.340 0.087 0.000 0.208 317 L C 2.433 179.366 176.870 0.104 0.000 1.077 317 L CA 1.453 56.311 54.840 0.030 0.000 0.747 317 L CB -0.460 41.709 42.059 0.184 0.000 0.896 317 L HN 0.318 nan 8.230 nan 0.000 0.432 318 L N -0.314 120.985 121.223 0.127 0.000 2.046 318 L HA -0.252 4.141 4.340 0.087 0.000 0.208 318 L C 2.309 179.309 176.870 0.217 0.000 1.077 318 L CA 1.420 56.370 54.840 0.185 0.000 0.747 318 L CB -0.345 41.793 42.059 0.131 0.000 0.896 318 L HN 0.347 nan 8.230 nan 0.000 0.432 319 D N 0.042 120.549 120.400 0.177 0.000 2.117 319 D HA -0.197 4.495 4.640 0.087 0.000 0.197 319 D C 2.325 178.731 176.300 0.177 0.000 0.987 319 D CA 1.265 55.388 54.000 0.204 0.000 0.829 319 D CB -0.032 40.958 40.800 0.316 0.000 0.961 319 D HN 0.254 nan 8.370 nan 0.000 0.460 320 L N -0.513 120.788 121.223 0.130 0.000 2.046 320 L HA -0.181 4.211 4.340 0.087 0.000 0.208 320 L C 2.424 179.377 176.870 0.138 0.000 1.077 320 L CA 1.047 55.968 54.840 0.135 0.000 0.747 320 L CB -0.538 41.513 42.059 -0.014 0.000 0.896 320 L HN 0.139 nan 8.230 nan 0.000 0.432 321 Y N 1.129 121.430 120.300 0.002 0.000 2.114 321 Y HA -0.306 4.297 4.550 0.087 0.000 0.284 321 Y C 2.311 178.236 175.900 0.041 0.000 1.143 321 Y CA 1.885 59.998 58.100 0.023 0.000 1.135 321 Y CB -0.265 38.258 38.460 0.105 0.000 0.980 321 Y HN 0.201 nan 8.280 nan 0.000 0.499 322 D N -0.521 119.909 120.400 0.051 0.000 2.182 322 D HA -0.143 4.550 4.640 0.087 0.000 0.201 322 D C 2.002 178.232 176.300 -0.116 0.000 0.986 322 D CA 1.688 55.661 54.000 -0.045 0.000 0.847 322 D CB -0.261 40.599 40.800 0.100 0.000 0.942 322 D HN 0.344 nan 8.370 nan 0.000 0.467 323 S N -0.976 114.702 115.700 -0.036 0.000 2.603 323 S HA 0.277 4.800 4.470 0.087 0.000 0.220 323 S C 1.561 175.948 174.600 -0.354 0.000 0.967 323 S CA 0.511 58.676 58.200 -0.059 0.000 0.920 323 S CB 0.686 64.009 63.200 0.205 0.000 0.773 323 S HN 0.438 nan 8.310 nan 0.000 0.529 324 G N 0.563 109.139 108.800 -0.373 0.000 2.141 324 G HA2 -0.262 3.750 3.960 0.087 0.000 0.231 324 G HA3 -0.262 3.750 3.960 0.087 0.000 0.231 324 G C 0.406 175.008 174.900 -0.497 0.000 0.984 324 G CA 0.077 44.891 45.100 -0.476 0.000 0.660 324 G HN 0.528 nan 8.290 nan 0.000 0.525 325 F N 0.513 120.387 119.950 -0.126 0.000 2.446 325 F HA 0.452 5.031 4.527 0.087 0.000 0.292 325 F C 1.677 177.403 175.800 -0.123 0.000 1.096 325 F CA 0.955 58.891 58.000 -0.108 0.000 1.438 325 F CB 0.242 39.180 39.000 -0.104 0.000 1.107 325 F HN 0.452 nan 8.300 nan 0.000 0.546 326 I N -6.080 114.491 120.570 0.002 0.000 3.074 326 I HA 0.411 4.633 4.170 0.087 0.000 0.310 326 I C -0.624 175.524 176.117 0.052 0.000 1.153 326 I CA -1.241 59.973 61.300 -0.143 0.000 0.993 326 I CB 1.791 39.439 38.000 -0.586 0.000 1.237 326 I HN -0.094 nan 8.210 nan 0.000 0.443 327 F N 1.001 121.054 119.950 0.172 0.000 3.091 327 F HA -0.215 4.364 4.527 0.087 0.000 0.288 327 F C 1.348 177.308 175.800 0.266 0.000 0.907 327 F CA 0.642 58.763 58.000 0.202 0.000 1.028 327 F CB -2.365 36.765 39.000 0.216 0.000 1.022 327 F HN 0.693 nan 8.300 nan 0.000 0.665 328 K N -0.125 120.464 120.400 0.315 0.000 2.103 328 K HA -0.168 4.204 4.320 0.087 0.000 0.207 328 K C 1.079 177.810 176.600 0.218 0.000 1.048 328 K CA 1.684 58.089 56.287 0.198 0.000 0.930 328 K CB -0.058 32.486 32.500 0.074 0.000 0.716 328 K HN 0.288 nan 8.250 nan 0.000 0.444 329 D N 0.443 120.955 120.400 0.188 0.000 2.388 329 D HA 0.045 4.737 4.640 0.087 0.000 0.221 329 D C -0.005 176.373 176.300 0.129 0.000 1.133 329 D CA 0.323 54.405 54.000 0.137 0.000 0.831 329 D CB 0.489 41.341 40.800 0.086 0.000 0.962 329 D HN 0.091 nan 8.370 nan 0.000 0.502 330 Q N 0.403 120.307 119.800 0.173 0.000 2.215 330 Q HA 0.177 4.569 4.340 0.087 0.000 0.256 330 Q C -0.284 175.725 176.000 0.014 0.000 0.972 330 Q CA -0.461 55.382 55.803 0.066 0.000 0.889 330 Q CB 1.747 30.494 28.738 0.016 0.000 1.281 330 Q HN -0.037 nan 8.270 nan 0.000 0.456 331 D N 1.908 122.286 120.400 -0.038 0.000 2.352 331 D HA 0.133 4.825 4.640 0.087 0.000 0.245 331 D C 0.367 176.584 176.300 -0.137 0.000 1.224 331 D CA -0.379 53.580 54.000 -0.068 0.000 0.879 331 D CB 0.322 41.094 40.800 -0.046 0.000 1.057 331 D HN 0.419 nan 8.370 nan 0.000 0.491 332 I N 0.779 121.217 120.570 -0.219 0.000 3.855 332 I HA 0.172 4.395 4.170 0.087 0.000 0.327 332 I C 1.492 177.499 176.117 -0.183 0.000 1.359 332 I CA -0.315 60.821 61.300 -0.273 0.000 1.142 332 I CB -0.228 37.454 38.000 -0.530 0.000 1.041 332 I HN 0.019 nan 8.210 nan 0.000 0.403 333 S N 1.660 117.285 115.700 -0.126 0.000 2.374 333 S HA -0.166 4.357 4.470 0.087 0.000 0.227 333 S C 1.888 176.440 174.600 -0.081 0.000 1.037 333 S CA 1.446 59.596 58.200 -0.083 0.000 1.024 333 S CB -0.285 62.882 63.200 -0.055 0.000 0.861 333 S HN 0.536 nan 8.310 nan 0.000 0.456 334 K N 1.207 121.549 120.400 -0.097 0.000 2.147 334 K HA 0.044 4.417 4.320 0.087 0.000 0.205 334 K C 1.810 178.339 176.600 -0.119 0.000 1.049 334 K CA 0.722 56.947 56.287 -0.103 0.000 0.936 334 K CB -0.555 31.874 32.500 -0.118 0.000 0.722 334 K HN 0.401 nan 8.250 nan 0.000 0.446 335 L N 0.973 122.126 121.223 -0.117 0.000 2.549 335 L HA -0.103 4.290 4.340 0.087 0.000 0.229 335 L C 1.738 178.568 176.870 -0.067 0.000 1.158 335 L CA 0.845 55.628 54.840 -0.095 0.000 0.842 335 L CB -0.185 41.854 42.059 -0.033 0.000 0.952 335 L HN 0.112 nan 8.230 nan 0.000 0.452 336 K N 0.011 120.377 120.400 -0.058 0.000 2.444 336 K HA 0.057 4.429 4.320 0.087 0.000 0.193 336 K C 0.012 176.594 176.600 -0.030 0.000 1.024 336 K CA 0.124 56.393 56.287 -0.029 0.000 1.077 336 K CB 0.226 32.716 32.500 -0.016 0.000 0.833 336 K HN 0.301 nan 8.250 nan 0.000 0.517 337 E N 1.496 121.666 120.200 -0.052 0.000 2.152 337 E HA 0.231 4.633 4.350 0.087 0.000 0.285 337 E C -0.726 175.844 176.600 -0.050 0.000 1.043 337 E CA -0.517 55.861 56.400 -0.035 0.000 0.839 337 E CB 1.208 30.884 29.700 -0.040 0.000 1.069 337 E HN 0.155 nan 8.360 nan 0.000 0.399 338 A N 3.439 126.256 122.820 -0.006 0.000 2.546 338 A HA 0.029 4.401 4.320 0.087 0.000 0.243 338 A C -0.336 177.272 177.584 0.040 0.000 1.063 338 A CA 0.250 52.270 52.037 -0.029 0.000 0.757 338 A CB -0.393 18.675 19.000 0.113 0.000 0.991 338 A HN 0.893 nan 8.150 nan 0.000 0.503 339 Y N -0.354 119.899 120.300 -0.078 0.000 4.798 339 Y HA -0.255 4.348 4.550 0.088 0.000 0.237 339 Y C 1.583 177.386 175.900 -0.161 0.000 1.017 339 Y CA 0.908 58.924 58.100 -0.139 0.000 2.010 339 Y CB -2.128 36.265 38.460 -0.111 0.000 1.582 339 Y HN 0.477 nan 8.280 nan 0.000 0.621 340 V N 0.516 120.358 119.914 -0.120 0.000 2.392 340 V HA -0.229 3.943 4.120 0.087 0.000 0.249 340 V C 1.302 177.184 176.094 -0.354 0.000 1.059 340 V CA 2.340 64.534 62.300 -0.176 0.000 1.051 340 V CB -0.163 31.548 31.823 -0.187 0.000 0.658 340 V HN 0.312 nan 8.190 nan 0.000 0.455 341 M N 2.028 121.328 119.600 -0.500 0.000 2.151 341 M HA 0.268 4.800 4.480 0.087 0.000 0.349 341 M C -0.213 175.909 176.300 -0.298 0.000 1.284 341 M CA -0.454 54.379 55.300 -0.777 0.000 1.173 341 M CB 0.606 32.723 32.600 -0.805 0.000 1.469 341 M HN 0.379 nan 8.290 nan 0.000 0.439 342 D N 1.456 121.827 120.400 -0.047 0.000 2.478 342 D HA 0.166 4.858 4.640 0.087 0.000 0.269 342 D C 0.769 177.137 176.300 0.114 0.000 1.232 342 D CA -0.548 53.464 54.000 0.021 0.000 1.059 342 D CB 0.179 41.011 40.800 0.053 0.000 1.104 342 D HN 0.404 nan 8.370 nan 0.000 0.566 343 T N -0.905 113.694 114.554 0.075 0.000 2.897 343 T HA -0.175 4.227 4.350 0.087 0.000 0.271 343 T C 1.752 176.544 174.700 0.153 0.000 1.084 343 T CA 1.781 63.961 62.100 0.134 0.000 1.123 343 T CB -0.543 68.406 68.868 0.135 0.000 0.865 343 T HN 0.590 nan 8.240 nan 0.000 0.496 344 S N 0.450 116.223 115.700 0.122 0.000 2.442 344 S HA -0.123 4.400 4.470 0.087 0.000 0.236 344 S C 1.680 176.265 174.600 -0.025 0.000 1.007 344 S CA 0.540 58.750 58.200 0.018 0.000 0.965 344 S CB -0.649 62.521 63.200 -0.049 0.000 0.773 344 S HN 0.528 nan 8.310 nan 0.000 0.504 345 Y N 2.792 123.085 120.300 -0.012 0.000 2.130 345 Y HA 0.115 4.717 4.550 0.086 0.000 0.287 345 Y C -0.262 175.660 175.900 0.038 0.000 1.124 345 Y CA 0.873 58.972 58.100 -0.002 0.000 1.118 345 Y CB -1.723 36.716 38.460 -0.036 0.000 0.994 345 Y HN 0.278 nan 8.280 nan 0.000 0.497 346 P HA -0.108 nan 4.420 nan 0.000 0.218 346 P C 1.512 178.831 177.300 0.031 0.000 1.149 346 P CA 1.841 65.048 63.100 0.179 0.000 0.817 346 P CB 0.052 31.920 31.700 0.280 0.000 0.785 347 S N 0.497 116.155 115.700 -0.070 0.000 2.348 347 S HA -0.134 4.388 4.470 0.087 0.000 0.221 347 S C 1.895 176.369 174.600 -0.210 0.000 1.033 347 S CA 1.436 59.432 58.200 -0.340 0.000 1.010 347 S CB -0.622 62.424 63.200 -0.256 0.000 0.891 347 S HN 0.275 nan 8.310 nan 0.000 0.442 348 K N 0.544 120.869 120.400 -0.125 0.000 2.148 348 K HA 0.059 4.431 4.320 0.087 0.000 0.204 348 K C 1.929 178.499 176.600 -0.050 0.000 1.050 348 K CA 0.973 57.199 56.287 -0.101 0.000 0.942 348 K CB -0.250 32.174 32.500 -0.125 0.000 0.724 348 K HN 0.336 nan 8.250 nan 0.000 0.446 349 I N 1.044 121.611 120.570 -0.005 0.000 2.286 349 I HA -0.209 4.013 4.170 0.087 0.000 0.245 349 I C 2.086 178.203 176.117 -0.000 0.000 1.104 349 I CA 1.179 62.503 61.300 0.041 0.000 1.397 349 I CB -0.090 37.977 38.000 0.111 0.000 1.072 349 I HN 0.165 nan 8.210 nan 0.000 0.417 350 E N 0.417 120.595 120.200 -0.038 0.000 2.204 350 E HA -0.205 4.198 4.350 0.087 0.000 0.194 350 E C 1.159 177.712 176.600 -0.079 0.000 0.989 350 E CA 0.825 57.194 56.400 -0.051 0.000 0.824 350 E CB -0.011 29.644 29.700 -0.076 0.000 0.756 350 E HN 0.403 nan 8.360 nan 0.000 0.477 351 D N 0.948 121.285 120.400 -0.105 0.000 2.347 351 D HA -0.074 4.619 4.640 0.087 0.000 0.213 351 D C 0.215 176.455 176.300 -0.101 0.000 0.985 351 D CA 0.338 54.274 54.000 -0.107 0.000 0.879 351 D CB -0.155 40.575 40.800 -0.117 0.000 0.919 351 D HN -0.010 nan 8.370 nan 0.000 0.526 352 D N 0.959 121.320 120.400 -0.065 0.000 2.426 352 D HA -0.054 4.638 4.640 0.087 0.000 0.261 352 D C -1.502 174.708 176.300 -0.150 0.000 1.245 352 D CA -1.069 52.901 54.000 -0.050 0.000 0.917 352 D CB 1.352 42.174 40.800 0.037 0.000 1.123 352 D HN 0.111 nan 8.370 nan 0.000 0.508 353 P HA 0.026 nan 4.420 nan 0.000 0.245 353 P C -0.015 176.976 177.300 -0.514 0.000 1.206 353 P CA 0.065 62.859 63.100 -0.509 0.000 0.781 353 P CB 0.062 31.342 31.700 -0.700 0.000 0.994 354 F N 0.583 120.526 119.950 -0.013 0.000 2.399 354 F HA 0.219 4.799 4.527 0.087 0.000 0.334 354 F C 1.883 177.678 175.800 -0.010 0.000 1.097 354 F CA -0.820 57.174 58.000 -0.010 0.000 1.076 354 F CB 0.953 39.947 39.000 -0.010 0.000 1.162 354 F HN -0.307 nan 8.300 nan 0.000 0.495 355 E N 1.390 121.700 120.200 0.183 0.000 2.106 355 E HA -0.174 4.228 4.350 0.087 0.000 0.192 355 E C 1.521 178.174 176.600 0.088 0.000 0.984 355 E CA 1.082 57.539 56.400 0.095 0.000 0.806 355 E CB -0.342 29.401 29.700 0.070 0.000 0.750 355 E HN 0.612 nan 8.360 nan 0.000 0.458 356 N N 1.047 119.811 118.700 0.106 0.000 2.398 356 N HA -0.091 4.701 4.740 0.087 0.000 0.188 356 N C 0.577 176.127 175.510 0.067 0.000 1.122 356 N CA 0.024 53.109 53.050 0.058 0.000 0.866 356 N CB -0.315 38.183 38.487 0.018 0.000 0.970 356 N HN 0.106 nan 8.380 nan 0.000 0.462 357 L N 0.081 121.385 121.223 0.135 0.000 3.601 357 L HA -0.186 4.206 4.340 0.087 0.000 0.469 357 L C 1.316 178.249 176.870 0.106 0.000 1.294 357 L CA 0.376 55.292 54.840 0.127 0.000 0.829 357 L CB -0.984 41.109 42.059 0.056 0.000 1.628 357 L HN 0.297 nan 8.230 nan 0.000 0.868 358 E N 0.337 120.604 120.200 0.112 0.000 2.208 358 E HA -0.165 4.237 4.350 0.087 0.000 0.193 358 E C 1.243 177.876 176.600 0.056 0.000 0.988 358 E CA 1.429 57.824 56.400 -0.009 0.000 0.828 358 E CB 0.263 29.829 29.700 -0.223 0.000 0.763 358 E HN 0.600 nan 8.360 nan 0.000 0.478 359 D N -0.238 120.269 120.400 0.177 0.000 2.123 359 D HA -0.123 4.569 4.640 0.087 0.000 0.196 359 D C 1.765 178.122 176.300 0.095 0.000 0.992 359 D CA 1.499 55.578 54.000 0.132 0.000 0.833 359 D CB -0.394 40.494 40.800 0.145 0.000 0.954 359 D HN 0.161 nan 8.370 nan 0.000 0.455 360 T N 0.283 114.903 114.554 0.109 0.000 2.857 360 T HA -0.137 4.265 4.350 0.087 0.000 0.266 360 T C 1.472 176.270 174.700 0.163 0.000 1.048 360 T CA 1.191 63.377 62.100 0.145 0.000 1.139 360 T CB -0.177 68.738 68.868 0.078 0.000 0.874 360 T HN 0.076 nan 8.240 nan 0.000 0.455 361 D N 1.210 121.659 120.400 0.082 0.000 2.084 361 D HA -0.124 4.568 4.640 0.087 0.000 0.194 361 D C 1.951 178.304 176.300 0.088 0.000 0.990 361 D CA 1.172 55.209 54.000 0.063 0.000 0.826 361 D CB -0.423 40.387 40.800 0.016 0.000 0.971 361 D HN 0.254 nan 8.370 nan 0.000 0.453 362 D N -0.920 119.513 120.400 0.055 0.000 2.117 362 D HA -0.145 4.547 4.640 0.087 0.000 0.197 362 D C 2.137 178.461 176.300 0.039 0.000 0.987 362 D CA 0.640 54.659 54.000 0.031 0.000 0.829 362 D CB -0.292 40.510 40.800 0.004 0.000 0.961 362 D HN 0.206 nan 8.370 nan 0.000 0.460 363 L N -0.529 120.729 121.223 0.058 0.000 1.989 363 L HA -0.097 4.295 4.340 0.087 0.000 0.211 363 L C 2.020 178.912 176.870 0.037 0.000 1.071 363 L CA 1.724 56.564 54.840 -0.001 0.000 0.749 363 L CB -0.969 41.087 42.059 -0.005 0.000 0.890 363 L HN 0.025 nan 8.230 nan 0.000 0.431 364 F N 0.186 120.136 119.950 -0.000 0.000 2.134 364 F HA -0.184 4.395 4.527 0.087 0.000 0.299 364 F C 2.439 178.204 175.800 -0.059 0.000 1.097 364 F CA 1.777 59.766 58.000 -0.020 0.000 1.264 364 F CB -0.481 38.485 39.000 -0.056 0.000 1.001 364 F HN 0.064 nan 8.300 nan 0.000 0.479 365 K N -0.786 119.678 120.400 0.106 0.000 2.025 365 K HA -0.101 4.271 4.320 0.087 0.000 0.207 365 K C 2.003 178.600 176.600 -0.005 0.000 1.049 365 K CA 1.874 58.177 56.287 0.027 0.000 0.933 365 K CB -0.484 32.027 32.500 0.018 0.000 0.714 365 K HN 0.151 nan 8.250 nan 0.000 0.438 366 T N 0.795 115.345 114.554 -0.007 0.000 2.851 366 T HA -0.011 4.391 4.350 0.087 0.000 0.262 366 T C 1.382 176.064 174.700 -0.031 0.000 1.043 366 T CA 1.149 63.235 62.100 -0.022 0.000 1.140 366 T CB -0.070 68.782 68.868 -0.026 0.000 0.872 366 T HN 0.132 nan 8.240 nan 0.000 0.446 367 N N 0.413 119.090 118.700 -0.038 0.000 2.432 367 N HA 0.253 5.045 4.740 0.087 0.000 0.174 367 N C 1.247 176.727 175.510 -0.050 0.000 1.037 367 N CA 0.447 53.484 53.050 -0.022 0.000 0.892 367 N CB 0.154 38.656 38.487 0.024 0.000 1.049 367 N HN 0.279 nan 8.380 nan 0.000 0.442 368 L N -0.537 120.623 121.223 -0.105 0.000 2.766 368 L HA 0.264 4.657 4.340 0.087 0.000 0.242 368 L C 0.034 176.830 176.870 -0.122 0.000 1.136 368 L CA -0.130 54.615 54.840 -0.159 0.000 0.933 368 L CB -0.010 41.861 42.059 -0.314 0.000 1.241 368 L HN 0.019 nan 8.230 nan 0.000 0.522 369 N N 1.514 120.165 118.700 -0.082 0.000 2.740 369 N HA -0.224 4.569 4.740 0.087 0.000 0.248 369 N C -0.729 174.727 175.510 -0.091 0.000 1.062 369 N CA 0.579 53.587 53.050 -0.069 0.000 0.704 369 N CB -1.126 37.324 38.487 -0.063 0.000 0.968 369 N HN 0.380 nan 8.380 nan 0.000 0.547 370 I N 0.692 121.206 120.570 -0.094 0.000 2.418 370 I HA 0.223 4.446 4.170 0.087 0.000 0.287 370 I C 0.209 176.264 176.117 -0.103 0.000 1.008 370 I CA -0.739 60.458 61.300 -0.171 0.000 1.104 370 I CB 1.537 39.333 38.000 -0.339 0.000 1.264 370 I HN 0.091 nan 8.210 nan 0.000 0.438 371 E N 4.322 124.468 120.200 -0.090 0.000 2.313 371 E HA 0.467 4.869 4.350 0.087 0.000 0.272 371 E C -0.430 176.144 176.600 -0.042 0.000 1.038 371 E CA -0.458 55.918 56.400 -0.041 0.000 0.863 371 E CB 1.598 31.291 29.700 -0.013 0.000 1.060 371 E HN 0.613 nan 8.360 nan 0.000 0.402 372 T N -1.328 113.222 114.554 -0.006 0.000 2.906 372 T HA 0.452 4.854 4.350 0.087 0.000 0.295 372 T C 0.062 174.790 174.700 0.046 0.000 1.061 372 T CA -1.109 61.020 62.100 0.048 0.000 1.000 372 T CB 1.523 70.389 68.868 -0.003 0.000 1.103 372 T HN 0.458 nan 8.240 nan 0.000 0.486 373 T N -0.989 113.606 114.554 0.068 0.000 2.874 373 T HA 0.380 4.782 4.350 0.087 0.000 0.281 373 T C 1.453 176.164 174.700 0.019 0.000 0.994 373 T CA -0.226 61.897 62.100 0.039 0.000 1.015 373 T CB 1.250 70.143 68.868 0.043 0.000 1.028 373 T HN 0.659 nan 8.240 nan 0.000 0.523 374 V N 2.015 121.934 119.914 0.009 0.000 2.332 374 V HA -0.176 3.996 4.120 0.087 0.000 0.248 374 V C 2.577 178.669 176.094 -0.003 0.000 1.055 374 V CA 2.630 64.931 62.300 0.002 0.000 1.038 374 V CB -0.838 30.987 31.823 0.004 0.000 0.651 374 V HN 0.853 nan 8.190 nan 0.000 0.450 375 V N -2.030 117.884 119.914 -0.001 0.000 2.626 375 V HA -0.176 3.996 4.120 0.087 0.000 0.252 375 V C 2.260 178.340 176.094 -0.023 0.000 1.067 375 V CA 2.121 64.414 62.300 -0.012 0.000 1.081 375 V CB -1.037 30.780 31.823 -0.009 0.000 0.686 375 V HN 0.659 nan 8.190 nan 0.000 0.468 376 E N 0.696 120.891 120.200 -0.008 0.000 2.077 376 E HA -0.174 4.229 4.350 0.087 0.000 0.193 376 E C 2.457 179.028 176.600 -0.048 0.000 0.989 376 E CA 1.558 57.948 56.400 -0.018 0.000 0.800 376 E CB -0.208 29.534 29.700 0.071 0.000 0.746 376 E HN 0.606 nan 8.360 nan 0.000 0.452 377 R N 0.841 121.313 120.500 -0.046 0.000 2.148 377 R HA -0.071 4.322 4.340 0.087 0.000 0.227 377 R C 2.154 178.420 176.300 -0.056 0.000 1.103 377 R CA 0.839 56.892 56.100 -0.079 0.000 0.983 377 R CB -0.092 30.173 30.300 -0.058 0.000 0.874 377 R HN 0.086 nan 8.270 nan 0.000 0.451 378 K N 0.855 121.231 120.400 -0.040 0.000 2.097 378 K HA -0.118 4.254 4.320 0.087 0.000 0.205 378 K C 2.150 178.720 176.600 -0.051 0.000 1.050 378 K CA 0.902 57.168 56.287 -0.035 0.000 0.938 378 K CB -0.170 32.312 32.500 -0.029 0.000 0.718 378 K HN 0.148 nan 8.250 nan 0.000 0.442 379 L N 1.311 122.493 121.223 -0.069 0.000 2.017 379 L HA -0.176 4.216 4.340 0.087 0.000 0.208 379 L C 2.134 178.958 176.870 -0.076 0.000 1.073 379 L CA 1.327 56.115 54.840 -0.086 0.000 0.745 379 L CB -0.149 41.842 42.059 -0.113 0.000 0.894 379 L HN 0.104 nan 8.230 nan 0.000 0.432 380 I N -0.285 120.234 120.570 -0.084 0.000 2.208 380 I HA -0.315 3.907 4.170 0.087 0.000 0.245 380 I C 2.732 178.834 176.117 -0.025 0.000 1.097 380 I CA 1.342 62.603 61.300 -0.066 0.000 1.363 380 I CB -0.332 37.577 38.000 -0.152 0.000 1.051 380 I HN 0.303 nan 8.210 nan 0.000 0.413 381 R N 1.640 122.124 120.500 -0.025 0.000 2.081 381 R HA -0.201 4.191 4.340 0.087 0.000 0.235 381 R C 2.107 178.404 176.300 -0.006 0.000 1.131 381 R CA 1.703 57.801 56.100 -0.003 0.000 0.960 381 R CB -0.395 29.904 30.300 -0.002 0.000 0.856 381 R HN 0.071 nan 8.270 nan 0.000 0.436 382 K N 0.142 120.530 120.400 -0.020 0.000 2.032 382 K HA -0.110 4.262 4.320 0.087 0.000 0.209 382 K C 1.873 178.457 176.600 -0.025 0.000 1.048 382 K CA 1.575 57.852 56.287 -0.017 0.000 0.927 382 K CB -0.683 31.801 32.500 -0.027 0.000 0.712 382 K HN 0.236 nan 8.250 nan 0.000 0.441 383 L N 0.403 121.597 121.223 -0.048 0.000 2.012 383 L HA -0.068 4.324 4.340 0.087 0.000 0.210 383 L C 2.097 178.902 176.870 -0.108 0.000 1.073 383 L CA 2.302 57.082 54.840 -0.100 0.000 0.748 383 L CB -1.093 40.904 42.059 -0.104 0.000 0.891 383 L HN 0.232 nan 8.230 nan 0.000 0.431 384 A N -0.755 122.048 122.820 -0.029 0.000 1.908 384 A HA -0.246 4.126 4.320 0.087 0.000 0.218 384 A C 2.164 179.776 177.584 0.047 0.000 1.181 384 A CA 1.920 53.972 52.037 0.025 0.000 0.627 384 A CB -0.706 18.337 19.000 0.071 0.000 0.818 384 A HN 0.637 nan 8.150 nan 0.000 0.445 385 E N -0.238 119.983 120.200 0.036 0.000 2.077 385 E HA -0.165 4.237 4.350 0.087 0.000 0.193 385 E C 1.950 178.569 176.600 0.031 0.000 0.989 385 E CA 1.269 57.702 56.400 0.055 0.000 0.800 385 E CB -0.320 29.402 29.700 0.037 0.000 0.746 385 E HN 0.639 nan 8.360 nan 0.000 0.452 386 L N 0.412 121.626 121.223 -0.014 0.000 2.083 386 L HA -0.163 4.229 4.340 0.087 0.000 0.209 386 L C 2.413 179.234 176.870 -0.082 0.000 1.083 386 L CA 0.622 55.449 54.840 -0.021 0.000 0.752 386 L CB -0.261 41.793 42.059 -0.008 0.000 0.899 386 L HN 0.041 nan 8.230 nan 0.000 0.433 387 V N -0.146 119.655 119.914 -0.187 0.000 2.453 387 V HA -0.109 4.063 4.120 0.087 0.000 0.247 387 V C 2.542 178.597 176.094 -0.066 0.000 1.048 387 V CA 1.818 63.995 62.300 -0.204 0.000 1.049 387 V CB -0.838 30.824 31.823 -0.269 0.000 0.672 387 V HN 0.535 nan 8.190 nan 0.000 0.457 388 G N -0.562 108.241 108.800 0.005 0.000 2.408 388 G HA2 -0.194 3.818 3.960 0.087 0.000 0.217 388 G HA3 -0.194 3.818 3.960 0.087 0.000 0.217 388 G C 1.693 176.583 174.900 -0.016 0.000 1.150 388 G CA 1.439 46.517 45.100 -0.037 0.000 0.776 388 G HN 0.460 nan 8.290 nan 0.000 0.542 389 T N -0.002 114.568 114.554 0.027 0.000 2.857 389 T HA -0.019 4.383 4.350 0.087 0.000 0.266 389 T C 2.302 177.011 174.700 0.014 0.000 1.048 389 T CA 0.964 63.071 62.100 0.012 0.000 1.139 389 T CB -0.042 68.845 68.868 0.032 0.000 0.874 389 T HN 0.271 nan 8.240 nan 0.000 0.455 390 R N 0.996 121.520 120.500 0.041 0.000 2.091 390 R HA -0.076 4.316 4.340 0.087 0.000 0.238 390 R C 2.558 178.895 176.300 0.063 0.000 1.136 390 R CA 1.533 57.679 56.100 0.077 0.000 0.959 390 R CB -0.428 29.956 30.300 0.140 0.000 0.856 390 R HN 0.367 nan 8.270 nan 0.000 0.437 391 A N 0.545 123.388 122.820 0.039 0.000 1.902 391 A HA -0.074 4.298 4.320 0.087 0.000 0.217 391 A C 2.326 179.965 177.584 0.092 0.000 1.181 391 A CA 1.593 53.660 52.037 0.050 0.000 0.623 391 A CB -0.680 18.331 19.000 0.019 0.000 0.818 391 A HN 0.541 nan 8.150 nan 0.000 0.443 392 A N -0.258 122.584 122.820 0.037 0.000 1.930 392 A HA -0.135 4.237 4.320 0.087 0.000 0.217 392 A C 2.238 179.810 177.584 -0.019 0.000 1.175 392 A CA 1.496 53.470 52.037 -0.105 0.000 0.627 392 A CB -0.404 18.305 19.000 -0.485 0.000 0.815 392 A HN 0.542 nan 8.150 nan 0.000 0.443 393 R N -0.682 119.823 120.500 0.009 0.000 2.115 393 R HA 0.087 4.480 4.340 0.087 0.000 0.226 393 R C 1.915 178.272 176.300 0.094 0.000 1.100 393 R CA 1.112 57.232 56.100 0.034 0.000 0.980 393 R CB -0.337 29.981 30.300 0.030 0.000 0.875 393 R HN 0.489 nan 8.270 nan 0.000 0.445 394 L N -0.446 120.857 121.223 0.133 0.000 2.131 394 L HA -0.083 4.309 4.340 0.087 0.000 0.206 394 L C 2.150 179.223 176.870 0.337 0.000 1.087 394 L CA 1.070 56.055 54.840 0.242 0.000 0.767 394 L CB -0.443 41.746 42.059 0.217 0.000 0.917 394 L HN 0.174 nan 8.230 nan 0.000 0.441 395 T N 0.039 114.722 114.554 0.215 0.000 2.746 395 T HA -0.161 4.241 4.350 0.087 0.000 0.267 395 T C 1.883 176.732 174.700 0.249 0.000 1.039 395 T CA 1.714 63.972 62.100 0.263 0.000 1.142 395 T CB -0.251 68.768 68.868 0.252 0.000 0.866 395 T HN 0.347 nan 8.240 nan 0.000 0.444 396 V N -0.373 119.640 119.914 0.165 0.000 2.913 396 V HA -0.087 4.086 4.120 0.087 0.000 0.260 396 V C 2.333 178.453 176.094 0.043 0.000 1.098 396 V CA 0.967 63.331 62.300 0.108 0.000 1.121 396 V CB -1.698 30.177 31.823 0.086 0.000 0.714 396 V HN 0.544 nan 8.190 nan 0.000 0.487 397 C N 1.718 121.062 119.300 0.073 0.000 2.422 397 C HA 0.097 4.609 4.460 0.087 0.000 0.279 397 C C 2.972 177.784 174.990 -0.297 0.000 1.305 397 C CA 0.894 59.897 59.018 -0.026 0.000 1.757 397 C CB -1.814 25.997 27.740 0.118 0.000 1.962 397 C HN 0.706 nan 8.230 nan 0.000 0.499 398 G N 0.456 109.053 108.800 -0.339 0.000 2.394 398 G HA2 -0.094 3.918 3.960 0.087 0.000 0.215 398 G HA3 -0.094 3.918 3.960 0.087 0.000 0.215 398 G C 1.666 176.260 174.900 -0.509 0.000 1.165 398 G CA 1.121 45.661 45.100 -0.934 0.000 0.784 398 G HN 0.381 nan 8.290 nan 0.000 0.535 399 V N 0.932 120.754 119.914 -0.153 0.000 2.255 399 V HA -0.206 3.966 4.120 0.087 0.000 0.247 399 V C 3.029 179.093 176.094 -0.050 0.000 1.051 399 V CA 2.337 64.621 62.300 -0.027 0.000 1.018 399 V CB -0.610 31.265 31.823 0.087 0.000 0.641 399 V HN 0.476 nan 8.190 nan 0.000 0.445 400 S N -0.409 115.262 115.700 -0.048 0.000 2.382 400 S HA -0.171 4.351 4.470 0.087 0.000 0.228 400 S C 2.102 176.629 174.600 -0.123 0.000 1.027 400 S CA 1.573 59.779 58.200 0.010 0.000 0.991 400 S CB -0.333 62.827 63.200 -0.067 0.000 0.823 400 S HN 0.615 nan 8.310 nan 0.000 0.469 401 A N 1.214 123.835 122.820 -0.332 0.000 1.902 401 A HA 0.032 4.404 4.320 0.087 0.000 0.217 401 A C 2.112 179.466 177.584 -0.383 0.000 1.181 401 A CA 1.409 53.202 52.037 -0.407 0.000 0.623 401 A CB -0.704 17.826 19.000 -0.782 0.000 0.818 401 A HN 0.616 nan 8.150 nan 0.000 0.443 402 I N -0.718 119.596 120.570 -0.427 0.000 2.202 402 I HA -0.314 3.908 4.170 0.087 0.000 0.242 402 I C 2.527 178.452 176.117 -0.321 0.000 1.091 402 I CA 1.162 62.181 61.300 -0.469 0.000 1.368 402 I CB -0.416 37.318 38.000 -0.445 0.000 1.058 402 I HN 0.383 nan 8.210 nan 0.000 0.410 403 C N 0.687 119.924 119.300 -0.105 0.000 2.429 403 C HA -0.177 4.335 4.460 0.087 0.000 0.277 403 C C 2.421 177.327 174.990 -0.139 0.000 1.262 403 C CA 0.916 59.927 59.018 -0.010 0.000 1.733 403 C CB -1.039 26.797 27.740 0.159 0.000 2.010 403 C HN 0.527 nan 8.230 nan 0.000 0.483 404 D N 0.423 120.772 120.400 -0.084 0.000 2.144 404 D HA -0.109 4.583 4.640 0.087 0.000 0.200 404 D C 2.149 178.360 176.300 -0.148 0.000 0.978 404 D CA 0.886 54.845 54.000 -0.067 0.000 0.833 404 D CB -0.497 40.293 40.800 -0.017 0.000 0.961 404 D HN 0.526 nan 8.370 nan 0.000 0.470 405 K N 0.466 120.738 120.400 -0.214 0.000 2.063 405 K HA -0.109 4.263 4.320 0.087 0.000 0.208 405 K C 1.452 177.906 176.600 -0.243 0.000 1.048 405 K CA 0.960 57.120 56.287 -0.211 0.000 0.928 405 K CB 0.275 32.626 32.500 -0.248 0.000 0.713 405 K HN -0.086 nan 8.250 nan 0.000 0.442 406 R N -0.890 119.355 120.500 -0.425 0.000 2.334 406 R HA 0.088 4.480 4.340 0.087 0.000 0.216 406 R C 0.835 176.839 176.300 -0.493 0.000 0.905 406 R CA 0.773 56.538 56.100 -0.559 0.000 1.064 406 R CB 0.483 30.132 30.300 -1.085 0.000 1.046 406 R HN 0.516 nan 8.270 nan 0.000 0.508 407 G N 1.336 109.944 108.800 -0.320 0.000 2.160 407 G HA2 -0.284 3.728 3.960 0.087 0.000 0.244 407 G HA3 -0.284 3.728 3.960 0.087 0.000 0.244 407 G C -0.599 174.294 174.900 -0.011 0.000 1.022 407 G CA -0.099 44.927 45.100 -0.123 0.000 0.741 407 G HN 0.223 nan 8.290 nan 0.000 0.508 408 Y N 0.578 120.879 120.300 0.002 0.000 2.539 408 Y HA 0.376 4.977 4.550 0.086 0.000 0.352 408 Y C 1.634 177.519 175.900 -0.025 0.000 1.004 408 Y CA -1.242 56.853 58.100 -0.009 0.000 1.278 408 Y CB 0.838 39.297 38.460 -0.001 0.000 1.136 408 Y HN 0.042 nan 8.280 nan 0.000 0.528 409 K N 1.187 121.659 120.400 0.122 0.000 2.305 409 K HA 0.045 4.417 4.320 0.087 0.000 0.199 409 K C 0.491 177.087 176.600 -0.007 0.000 1.047 409 K CA 0.653 56.961 56.287 0.035 0.000 0.976 409 K CB 0.223 32.738 32.500 0.025 0.000 0.765 409 K HN 0.712 nan 8.250 nan 0.000 0.474 410 T N -1.890 112.662 114.554 -0.003 0.000 2.906 410 T HA 0.786 5.188 4.350 0.087 0.000 0.295 410 T C -0.959 173.713 174.700 -0.046 0.000 1.075 410 T CA -0.986 61.082 62.100 -0.053 0.000 1.005 410 T CB 2.545 71.354 68.868 -0.098 0.000 1.136 410 T HN 0.066 nan 8.240 nan 0.000 0.498 411 A N 1.155 123.959 122.820 -0.026 0.000 2.590 411 A HA 0.592 4.964 4.320 0.087 0.000 0.296 411 A C -1.345 176.318 177.584 0.133 0.000 1.050 411 A CA -0.931 51.087 52.037 -0.031 0.000 0.697 411 A CB 0.645 19.655 19.000 0.016 0.000 1.277 411 A HN 1.025 nan 8.150 nan 0.000 0.411 412 H N 1.602 120.634 119.070 -0.063 0.000 2.489 412 H HA 0.463 5.071 4.556 0.085 0.000 0.322 412 H C -0.641 174.681 175.328 -0.010 0.000 1.091 412 H CA -0.650 55.382 56.048 -0.025 0.000 1.291 412 H CB 1.292 31.034 29.762 -0.034 0.000 1.436 412 H HN 0.396 nan 8.280 nan 0.000 0.480 413 I N 2.879 123.516 120.570 0.112 0.000 2.359 413 I HA 0.173 4.395 4.170 0.087 0.000 0.284 413 I C 0.348 176.464 176.117 -0.001 0.000 1.018 413 I CA -0.516 60.825 61.300 0.068 0.000 1.173 413 I CB 0.711 38.760 38.000 0.082 0.000 1.326 413 I HN 0.598 nan 8.210 nan 0.000 0.462 414 A N 6.046 128.868 122.820 0.004 0.000 2.376 414 A HA 0.692 5.064 4.320 0.087 0.000 0.298 414 A C 0.409 177.911 177.584 -0.136 0.000 1.271 414 A CA -0.272 51.741 52.037 -0.040 0.000 0.926 414 A CB 0.005 19.020 19.000 0.025 0.000 1.141 414 A HN 0.804 nan 8.150 nan 0.000 0.539 415 A N 2.830 125.446 122.820 -0.339 0.000 2.340 415 A HA 0.787 5.159 4.320 0.087 0.000 0.331 415 A C -0.423 176.881 177.584 -0.468 0.000 1.140 415 A CA -0.448 51.221 52.037 -0.614 0.000 0.801 415 A CB 1.142 19.270 19.000 -1.454 0.000 1.234 415 A HN 0.786 nan 8.150 nan 0.000 0.469 416 D N -0.918 119.346 120.400 -0.225 0.000 2.752 416 D HA 0.656 5.348 4.640 0.087 0.000 0.313 416 D C -0.158 176.186 176.300 0.073 0.000 1.225 416 D CA 0.937 54.945 54.000 0.015 0.000 0.976 416 D CB 1.845 42.658 40.800 0.021 0.000 1.443 416 D HN 1.740 nan 8.370 nan 0.000 0.515 417 G N -0.517 108.346 108.800 0.105 0.000 2.663 417 G HA2 -0.013 4.000 3.960 0.087 0.000 0.686 417 G HA3 -0.013 4.000 3.960 0.087 0.000 0.686 417 G C 0.730 175.690 174.900 0.100 0.000 1.246 417 G CA 0.507 45.657 45.100 0.083 0.000 0.795 417 G HN 0.863 nan 8.290 nan 0.000 0.627 418 S N -0.851 114.885 115.700 0.060 0.000 2.423 418 S HA -0.053 4.470 4.470 0.087 0.000 0.231 418 S C 2.323 176.941 174.600 0.030 0.000 1.014 418 S CA 2.167 60.399 58.200 0.052 0.000 0.965 418 S CB -0.056 63.173 63.200 0.050 0.000 0.785 418 S HN 1.381 nan 8.310 nan 0.000 0.495 419 V N 1.078 120.978 119.914 -0.024 0.000 2.270 419 V HA -0.053 4.120 4.120 0.087 0.000 0.245 419 V C 2.112 178.034 176.094 -0.286 0.000 1.043 419 V CA 1.943 64.144 62.300 -0.165 0.000 1.014 419 V CB -1.035 30.588 31.823 -0.333 0.000 0.645 419 V HN 0.550 nan 8.190 nan 0.000 0.447 420 F N 1.895 121.623 119.950 -0.369 0.000 2.126 420 F HA -0.185 4.396 4.527 0.090 0.000 0.299 420 F C 2.266 178.062 175.800 -0.006 0.000 1.096 420 F CA 1.924 59.807 58.000 -0.194 0.000 1.255 420 F CB -0.294 38.687 39.000 -0.033 0.000 0.997 420 F HN 0.188 nan 8.300 nan 0.000 0.479 421 N N 0.100 118.815 118.700 0.024 0.000 2.300 421 N HA -0.030 4.762 4.740 0.087 0.000 0.179 421 N C 1.520 176.985 175.510 -0.074 0.000 1.016 421 N CA 1.099 54.124 53.050 -0.042 0.000 0.876 421 N CB -0.131 38.407 38.487 0.085 0.000 0.979 421 N HN 0.424 nan 8.380 nan 0.000 0.432 422 R N -1.655 118.829 120.500 -0.027 0.000 2.568 422 R HA 0.120 4.512 4.340 0.087 0.000 0.254 422 R C -0.254 176.056 176.300 0.017 0.000 0.925 422 R CA -0.341 55.752 56.100 -0.012 0.000 1.025 422 R CB 0.480 30.784 30.300 0.007 0.000 1.428 422 R HN 0.104 nan 8.270 nan 0.000 0.573 423 Y N 4.301 124.569 120.300 -0.053 0.000 2.526 423 Y HA 0.107 4.709 4.550 0.086 0.000 0.330 423 Y C -2.186 173.743 175.900 0.048 0.000 1.156 423 Y CA -1.881 56.221 58.100 0.004 0.000 1.419 423 Y CB 0.647 39.115 38.460 0.013 0.000 1.250 423 Y HN -0.125 nan 8.280 nan 0.000 0.540 424 P HA 0.089 nan 4.420 nan 0.000 0.262 424 P C 0.304 177.641 177.300 0.061 0.000 1.199 424 P CA 1.733 64.725 63.100 -0.180 0.000 0.763 424 P CB 0.441 31.948 31.700 -0.322 0.000 0.790 425 G N 2.560 111.403 108.800 0.073 0.000 2.162 425 G HA2 -0.387 3.625 3.960 0.087 0.000 0.260 425 G HA3 -0.387 3.625 3.960 0.087 0.000 0.260 425 G C 0.865 175.863 174.900 0.163 0.000 0.976 425 G CA 0.317 45.472 45.100 0.093 0.000 0.655 425 G HN 0.511 nan 8.290 nan 0.000 0.533 426 Y N 1.048 121.425 120.300 0.129 0.000 2.165 426 Y HA -0.105 4.498 4.550 0.089 0.000 0.286 426 Y C 2.759 178.706 175.900 0.079 0.000 1.155 426 Y CA 2.644 60.824 58.100 0.133 0.000 1.164 426 Y CB -0.125 38.424 38.460 0.148 0.000 0.978 426 Y HN 0.390 nan 8.280 nan 0.000 0.513 427 K N -0.316 120.152 120.400 0.113 0.000 2.057 427 K HA -0.203 4.170 4.320 0.087 0.000 0.207 427 K C 1.802 178.422 176.600 0.033 0.000 1.049 427 K CA 1.819 58.151 56.287 0.074 0.000 0.931 427 K CB -0.168 32.327 32.500 -0.008 0.000 0.714 427 K HN 0.269 nan 8.250 nan 0.000 0.440 428 E N 1.143 121.352 120.200 0.015 0.000 2.077 428 E HA -0.138 4.265 4.350 0.087 0.000 0.193 428 E C 1.744 178.348 176.600 0.007 0.000 0.989 428 E CA 1.320 57.730 56.400 0.016 0.000 0.800 428 E CB 0.029 29.738 29.700 0.016 0.000 0.746 428 E HN 0.205 nan 8.360 nan 0.000 0.452 429 K N 0.151 120.523 120.400 -0.048 0.000 2.057 429 K HA -0.047 4.325 4.320 0.087 0.000 0.207 429 K C 2.140 178.671 176.600 -0.115 0.000 1.049 429 K CA 1.237 57.469 56.287 -0.091 0.000 0.931 429 K CB -0.169 32.236 32.500 -0.159 0.000 0.714 429 K HN 0.116 nan 8.250 nan 0.000 0.440 430 A N 1.341 124.045 122.820 -0.193 0.000 1.930 430 A HA -0.046 4.326 4.320 0.087 0.000 0.217 430 A C 2.341 179.979 177.584 0.089 0.000 1.175 430 A CA 1.643 53.628 52.037 -0.087 0.000 0.627 430 A CB -0.608 18.356 19.000 -0.060 0.000 0.815 430 A HN 0.318 nan 8.150 nan 0.000 0.443 431 A N -0.828 122.078 122.820 0.143 0.000 1.898 431 A HA -0.172 4.200 4.320 0.087 0.000 0.216 431 A C 2.153 179.947 177.584 0.349 0.000 1.181 431 A CA 2.041 54.263 52.037 0.308 0.000 0.620 431 A CB -0.522 18.586 19.000 0.180 0.000 0.819 431 A HN 0.514 nan 8.150 nan 0.000 0.442 432 Q N -0.042 119.880 119.800 0.203 0.000 2.124 432 Q HA -0.046 4.347 4.340 0.087 0.000 0.202 432 Q C 2.018 178.061 176.000 0.070 0.000 0.977 432 Q CA 2.101 57.994 55.803 0.150 0.000 0.850 432 Q CB -0.611 28.180 28.738 0.089 0.000 0.901 432 Q HN 0.560 nan 8.270 nan 0.000 0.429 433 A N 0.122 122.968 122.820 0.042 0.000 1.883 433 A HA -0.160 4.212 4.320 0.087 0.000 0.217 433 A C 2.111 179.669 177.584 -0.044 0.000 1.186 433 A CA 1.568 53.601 52.037 -0.006 0.000 0.624 433 A CB -0.866 18.131 19.000 -0.006 0.000 0.822 433 A HN 0.456 nan 8.150 nan 0.000 0.444 434 L N -0.700 120.542 121.223 0.031 0.000 2.083 434 L HA -0.193 4.200 4.340 0.087 0.000 0.209 434 L C 2.620 179.241 176.870 -0.415 0.000 1.083 434 L CA 1.876 56.695 54.840 -0.035 0.000 0.752 434 L CB -0.358 41.861 42.059 0.267 0.000 0.899 434 L HN 0.476 nan 8.230 nan 0.000 0.433 435 K N -0.028 120.236 120.400 -0.228 0.000 2.097 435 K HA -0.186 4.186 4.320 0.087 0.000 0.205 435 K C 1.588 178.004 176.600 -0.307 0.000 1.050 435 K CA 1.573 57.685 56.287 -0.291 0.000 0.938 435 K CB 0.064 32.581 32.500 0.027 0.000 0.718 435 K HN 0.226 nan 8.250 nan 0.000 0.442 436 D N 0.775 121.058 120.400 -0.195 0.000 2.144 436 D HA -0.105 4.588 4.640 0.087 0.000 0.200 436 D C 1.925 178.065 176.300 -0.267 0.000 0.978 436 D CA 0.923 54.821 54.000 -0.169 0.000 0.833 436 D CB -0.050 40.691 40.800 -0.099 0.000 0.961 436 D HN 0.275 nan 8.370 nan 0.000 0.470 437 I N -0.179 120.166 120.570 -0.375 0.000 2.179 437 I HA -0.294 3.928 4.170 0.087 0.000 0.242 437 I C 1.708 177.409 176.117 -0.694 0.000 1.088 437 I CA 1.196 62.174 61.300 -0.535 0.000 1.357 437 I CB -0.126 37.467 38.000 -0.678 0.000 1.051 437 I HN 0.017 nan 8.210 nan 0.000 0.409 438 Y N -0.287 119.630 120.300 -0.637 0.000 2.500 438 Y HA 0.112 4.713 4.550 0.086 0.000 0.270 438 Y C 1.137 176.716 175.900 -0.535 0.000 1.134 438 Y CA 0.021 57.687 58.100 -0.723 0.000 1.293 438 Y CB -0.404 37.218 38.460 -1.398 0.000 1.063 438 Y HN 0.236 nan 8.280 nan 0.000 0.534 439 N N -0.029 118.476 118.700 -0.325 0.000 2.735 439 N HA -0.195 4.597 4.740 0.087 0.000 0.248 439 N C -1.028 174.492 175.510 0.018 0.000 1.083 439 N CA -0.270 52.705 53.050 -0.125 0.000 0.703 439 N CB -0.665 37.778 38.487 -0.073 0.000 1.005 439 N HN 0.230 nan 8.380 nan 0.000 0.550 440 W N 0.996 122.303 121.300 0.012 0.000 2.223 440 W HA 0.120 4.832 4.660 0.085 0.000 0.334 440 W C 0.926 177.432 176.519 -0.022 0.000 1.334 440 W CA -0.022 57.310 57.345 -0.022 0.000 1.246 440 W CB -0.019 29.384 29.460 -0.095 0.000 1.184 440 W HN 0.208 nan 8.180 nan 0.000 0.563 441 D N 2.560 123.100 120.400 0.234 0.000 2.468 441 D HA 0.295 4.987 4.640 0.087 0.000 0.218 441 D C -1.298 175.068 176.300 0.110 0.000 1.155 441 D CA 0.061 54.144 54.000 0.137 0.000 0.924 441 D CB 0.285 41.140 40.800 0.093 0.000 1.029 441 D HN 0.061 nan 8.370 nan 0.000 0.515 442 V N 3.478 123.466 119.914 0.124 0.000 2.817 442 V HA 0.226 4.398 4.120 0.087 0.000 0.303 442 V C 0.472 176.650 176.094 0.140 0.000 1.151 442 V CA -0.462 61.899 62.300 0.101 0.000 0.929 442 V CB 1.987 33.850 31.823 0.067 0.000 1.030 442 V HN 0.475 nan 8.190 nan 0.000 0.427 443 E N 3.484 123.744 120.200 0.100 0.000 2.051 443 E HA 0.094 4.496 4.350 0.087 0.000 0.189 443 E C 0.027 176.688 176.600 0.102 0.000 0.979 443 E CA 0.744 57.199 56.400 0.092 0.000 0.803 443 E CB 0.286 30.017 29.700 0.052 0.000 0.761 443 E HN 0.560 nan 8.360 nan 0.000 0.451 444 K N 1.075 121.520 120.400 0.074 0.000 2.182 444 K HA 0.212 4.584 4.320 0.087 0.000 0.262 444 K C 0.957 177.508 176.600 -0.082 0.000 0.957 444 K CA -0.253 56.039 56.287 0.008 0.000 0.842 444 K CB 1.426 33.916 32.500 -0.016 0.000 1.099 444 K HN 0.074 nan 8.250 nan 0.000 0.438 445 M N 1.797 121.249 119.600 -0.247 0.000 2.202 445 M HA -0.205 4.327 4.480 0.087 0.000 0.262 445 M C 1.492 177.523 176.300 -0.447 0.000 1.063 445 M CA 1.878 56.765 55.300 -0.689 0.000 1.097 445 M CB -0.483 31.837 32.600 -0.468 0.000 1.382 445 M HN 0.677 nan 8.290 nan 0.000 0.413 446 E N 0.394 120.472 120.200 -0.204 0.000 2.333 446 E HA -0.198 4.204 4.350 0.087 0.000 0.198 446 E C 0.390 176.934 176.600 -0.094 0.000 1.007 446 E CA 1.371 57.696 56.400 -0.126 0.000 0.845 446 E CB -0.378 29.275 29.700 -0.078 0.000 0.766 446 E HN 0.596 nan 8.360 nan 0.000 0.507 447 D N 0.351 120.702 120.400 -0.081 0.000 2.363 447 D HA 0.066 4.758 4.640 0.087 0.000 0.214 447 D C -0.349 175.917 176.300 -0.057 0.000 1.093 447 D CA -0.023 53.948 54.000 -0.049 0.000 0.837 447 D CB -0.128 40.655 40.800 -0.028 0.000 0.948 447 D HN 0.366 nan 8.370 nan 0.000 0.507 448 H N 0.934 119.869 119.070 -0.225 0.000 2.886 448 H HA 0.014 4.622 4.556 0.087 0.000 0.329 448 H C -1.270 173.694 175.328 -0.606 0.000 1.044 448 H CA -1.385 54.364 56.048 -0.500 0.000 1.456 448 H CB 1.385 30.997 29.762 -0.251 0.000 1.464 448 H HN -0.118 nan 8.280 nan 0.000 0.573 449 P HA -0.112 nan 4.420 nan 0.000 0.216 449 P C 0.012 177.148 177.300 -0.273 0.000 1.150 449 P CA 1.392 64.150 63.100 -0.570 0.000 0.837 449 P CB 0.401 31.670 31.700 -0.719 0.000 0.786 450 I N 0.196 120.640 120.570 -0.210 0.000 2.355 450 I HA 0.244 4.466 4.170 0.087 0.000 0.288 450 I C -0.009 176.251 176.117 0.238 0.000 0.999 450 I CA -0.606 60.782 61.300 0.146 0.000 1.163 450 I CB 1.159 39.345 38.000 0.310 0.000 1.316 450 I HN -0.050 nan 8.210 nan 0.000 0.454 451 Q N 5.921 125.825 119.800 0.174 0.000 2.345 451 Q HA 0.611 5.003 4.340 0.087 0.000 0.275 451 Q C -1.782 174.274 176.000 0.094 0.000 1.063 451 Q CA -1.100 54.793 55.803 0.150 0.000 0.819 451 Q CB 2.520 31.291 28.738 0.055 0.000 1.356 451 Q HN 0.341 nan 8.270 nan 0.000 0.418 452 L N 2.394 123.696 121.223 0.131 0.000 2.367 452 L HA 0.490 4.882 4.340 0.087 0.000 0.275 452 L C -0.103 176.820 176.870 0.089 0.000 1.129 452 L CA -0.013 54.889 54.840 0.102 0.000 0.839 452 L CB 1.452 43.648 42.059 0.228 0.000 1.133 452 L HN 0.637 nan 8.230 nan 0.000 0.453 453 V N 0.369 120.284 119.914 0.001 0.000 3.074 453 V HA 0.938 5.111 4.120 0.087 0.000 0.314 453 V C 0.011 176.150 176.094 0.074 0.000 1.117 453 V CA -1.243 61.077 62.300 0.034 0.000 1.014 453 V CB 1.559 33.306 31.823 -0.126 0.000 1.057 453 V HN 0.847 nan 8.190 nan 0.000 0.438 454 A N 1.722 124.655 122.820 0.188 0.000 2.488 454 A HA 0.762 5.135 4.320 0.087 0.000 0.249 454 A C 0.721 178.361 177.584 0.094 0.000 1.083 454 A CA 0.311 52.481 52.037 0.222 0.000 0.768 454 A CB -0.155 18.987 19.000 0.237 0.000 1.017 454 A HN 2.195 nan 8.150 nan 0.000 0.496 455 A N 2.604 125.453 122.820 0.047 0.000 2.346 455 A HA 0.508 4.881 4.320 0.087 0.000 0.252 455 A C 0.531 178.176 177.584 0.100 0.000 1.089 455 A CA -0.404 51.663 52.037 0.050 0.000 0.797 455 A CB 0.095 19.100 19.000 0.007 0.000 1.047 455 A HN 0.843 nan 8.150 nan 0.000 0.494 456 E N 0.303 120.573 120.200 0.117 0.000 2.351 456 E HA 0.113 4.515 4.350 0.087 0.000 0.255 456 E C -0.691 175.960 176.600 0.086 0.000 1.188 456 E CA -0.416 56.074 56.400 0.150 0.000 0.940 456 E CB 0.416 30.239 29.700 0.205 0.000 1.094 456 E HN 0.648 nan 8.360 nan 0.000 0.474 457 D N 0.020 120.462 120.400 0.069 0.000 2.349 457 D HA 0.061 4.754 4.640 0.087 0.000 0.266 457 D C 1.001 177.289 176.300 -0.019 0.000 1.293 457 D CA 0.167 54.181 54.000 0.025 0.000 0.926 457 D CB 0.418 41.227 40.800 0.015 0.000 1.090 457 D HN 0.466 nan 8.370 nan 0.000 0.502 458 G N 2.431 111.227 108.800 -0.005 0.000 2.394 458 G HA2 -0.212 3.801 3.960 0.087 0.000 0.215 458 G HA3 -0.212 3.801 3.960 0.087 0.000 0.215 458 G C 1.410 176.295 174.900 -0.024 0.000 1.165 458 G CA 0.758 45.846 45.100 -0.020 0.000 0.784 458 G HN 0.563 nan 8.290 nan 0.000 0.535 459 S N 0.053 115.749 115.700 -0.007 0.000 2.489 459 S HA 0.277 4.799 4.470 0.087 0.000 0.228 459 S C 1.939 176.549 174.600 0.017 0.000 0.995 459 S CA 1.072 59.278 58.200 0.010 0.000 0.934 459 S CB 0.155 63.369 63.200 0.024 0.000 0.771 459 S HN 0.433 nan 8.310 nan 0.000 0.522 460 G N 1.442 110.235 108.800 -0.012 0.000 2.598 460 G HA2 0.190 4.203 3.960 0.087 0.000 0.225 460 G HA3 0.190 4.203 3.960 0.087 0.000 0.225 460 G C 1.190 176.036 174.900 -0.090 0.000 1.631 460 G CA 0.418 45.501 45.100 -0.029 0.000 0.821 460 G HN 0.296 nan 8.290 nan 0.000 0.610 461 V N 2.109 121.920 119.914 -0.172 0.000 2.278 461 V HA -0.168 4.004 4.120 0.087 0.000 0.251 461 V C 3.138 179.074 176.094 -0.264 0.000 1.062 461 V CA 2.477 64.568 62.300 -0.349 0.000 1.038 461 V CB -1.234 30.190 31.823 -0.665 0.000 0.646 461 V HN 0.476 nan 8.190 nan 0.000 0.447 462 G N -0.746 107.956 108.800 -0.163 0.000 2.418 462 G HA2 -0.189 3.824 3.960 0.087 0.000 0.217 462 G HA3 -0.189 3.824 3.960 0.087 0.000 0.217 462 G C 1.734 176.579 174.900 -0.092 0.000 1.158 462 G CA 1.060 46.093 45.100 -0.111 0.000 0.771 462 G HN 0.658 nan 8.290 nan 0.000 0.545 463 A N 0.966 123.751 122.820 -0.058 0.000 1.930 463 A HA 0.369 4.741 4.320 0.087 0.000 0.217 463 A C 2.768 180.328 177.584 -0.041 0.000 1.175 463 A CA 2.006 54.031 52.037 -0.020 0.000 0.627 463 A CB -0.607 18.414 19.000 0.035 0.000 0.815 463 A HN 0.712 nan 8.150 nan 0.000 0.443 464 A N 0.025 122.804 122.820 -0.068 0.000 1.898 464 A HA -0.035 4.338 4.320 0.087 0.000 0.216 464 A C 2.084 179.542 177.584 -0.210 0.000 1.181 464 A CA 1.425 53.429 52.037 -0.055 0.000 0.620 464 A CB -0.551 18.433 19.000 -0.027 0.000 0.819 464 A HN 0.481 nan 8.150 nan 0.000 0.442 465 I N -0.380 120.025 120.570 -0.275 0.000 2.252 465 I HA -0.240 3.982 4.170 0.087 0.000 0.245 465 I C 2.236 178.193 176.117 -0.268 0.000 1.102 465 I CA 1.208 62.289 61.300 -0.366 0.000 1.385 465 I CB -0.296 37.497 38.000 -0.345 0.000 1.064 465 I HN 0.284 nan 8.210 nan 0.000 0.414 466 I N 0.796 121.275 120.570 -0.152 0.000 2.286 466 I HA -0.297 3.925 4.170 0.087 0.000 0.248 466 I C 2.766 178.819 176.117 -0.106 0.000 1.115 466 I CA 1.293 62.539 61.300 -0.090 0.000 1.392 466 I CB -0.420 37.555 38.000 -0.042 0.000 1.065 466 I HN 0.193 nan 8.210 nan 0.000 0.418 467 A N -0.273 122.477 122.820 -0.116 0.000 1.933 467 A HA -0.291 4.081 4.320 0.087 0.000 0.218 467 A C 2.542 180.003 177.584 -0.205 0.000 1.175 467 A CA 1.853 53.842 52.037 -0.080 0.000 0.628 467 A CB -1.310 17.702 19.000 0.020 0.000 0.814 467 A HN 0.634 nan 8.150 nan 0.000 0.444 468 C N -0.359 118.577 119.300 -0.608 0.000 2.432 468 C HA -0.071 4.441 4.460 0.087 0.000 0.277 468 C C 2.613 177.407 174.990 -0.326 0.000 1.249 468 C CA 1.270 59.730 59.018 -0.929 0.000 1.725 468 C CB -1.572 25.237 27.740 -1.551 0.000 2.028 468 C HN 0.584 nan 8.230 nan 0.000 0.477 469 L N 0.428 121.514 121.223 -0.228 0.000 2.046 469 L HA -0.125 4.267 4.340 0.087 0.000 0.208 469 L C 2.835 179.678 176.870 -0.046 0.000 1.077 469 L CA 2.191 56.977 54.840 -0.090 0.000 0.747 469 L CB -1.195 40.839 42.059 -0.043 0.000 0.896 469 L HN 0.386 nan 8.230 nan 0.000 0.432 470 T N -1.238 113.288 114.554 -0.045 0.000 2.708 470 T HA -0.270 4.132 4.350 0.087 0.000 0.266 470 T C 1.813 176.513 174.700 -0.000 0.000 1.037 470 T CA 1.580 63.674 62.100 -0.011 0.000 1.146 470 T CB -0.207 68.659 68.868 -0.003 0.000 0.865 470 T HN 0.196 nan 8.240 nan 0.000 0.435 471 Q N 1.504 121.310 119.800 0.009 0.000 2.135 471 Q HA -0.100 4.293 4.340 0.087 0.000 0.204 471 Q C 2.081 178.106 176.000 0.041 0.000 0.981 471 Q CA 1.818 57.649 55.803 0.047 0.000 0.856 471 Q CB -0.309 28.502 28.738 0.122 0.000 0.902 471 Q HN 0.454 nan 8.270 nan 0.000 0.425 472 K N -0.495 119.923 120.400 0.030 0.000 2.097 472 K HA -0.076 4.296 4.320 0.087 0.000 0.206 472 K C 2.071 178.683 176.600 0.019 0.000 1.049 472 K CA 1.217 57.523 56.287 0.032 0.000 0.933 472 K CB 0.004 32.520 32.500 0.028 0.000 0.717 472 K HN 0.158 nan 8.250 nan 0.000 0.442 473 R N 0.062 120.568 120.500 0.011 0.000 2.075 473 R HA -0.039 4.354 4.340 0.087 0.000 0.232 473 R C 2.325 178.627 176.300 0.003 0.000 1.126 473 R CA 1.449 57.553 56.100 0.008 0.000 0.963 473 R CB -0.359 29.946 30.300 0.009 0.000 0.858 473 R HN 0.197 nan 8.270 nan 0.000 0.435 474 L N 0.183 121.407 121.223 0.002 0.000 2.046 474 L HA -0.139 4.253 4.340 0.087 0.000 0.208 474 L C 2.683 179.553 176.870 -0.000 0.000 1.077 474 L CA 1.200 56.038 54.840 -0.005 0.000 0.747 474 L CB -0.621 41.435 42.059 -0.006 0.000 0.896 474 L HN 0.244 nan 8.230 nan 0.000 0.432 475 A N 0.017 122.843 122.820 0.010 0.000 1.972 475 A HA -0.132 4.240 4.320 0.087 0.000 0.219 475 A C 2.373 179.962 177.584 0.007 0.000 1.169 475 A CA 1.790 53.833 52.037 0.011 0.000 0.635 475 A CB -0.527 18.486 19.000 0.023 0.000 0.810 475 A HN 0.417 nan 8.150 nan 0.000 0.446 476 A N -2.251 120.573 122.820 0.007 0.000 2.178 476 A HA 0.423 4.796 4.320 0.087 0.000 0.211 476 A C 1.802 179.386 177.584 0.000 0.000 1.157 476 A CA 1.190 53.230 52.037 0.006 0.000 0.780 476 A CB -0.681 18.324 19.000 0.009 0.000 0.828 476 A HN 1.882 nan 8.150 nan 0.000 0.476 477 G N -0.407 108.390 108.800 -0.004 0.000 2.136 477 G HA2 -0.250 3.762 3.960 0.087 0.000 0.242 477 G HA3 -0.250 3.762 3.960 0.087 0.000 0.242 477 G C 0.067 174.961 174.900 -0.010 0.000 0.989 477 G CA 0.408 45.502 45.100 -0.010 0.000 0.682 477 G HN 0.565 nan 8.290 nan 0.000 0.522 478 K N 1.154 121.551 120.400 -0.005 0.000 2.276 478 K HA 0.483 4.855 4.320 0.087 0.000 0.283 478 K C 0.685 177.281 176.600 -0.007 0.000 1.044 478 K CA -0.195 56.091 56.287 -0.001 0.000 0.944 478 K CB 0.916 33.419 32.500 0.005 0.000 1.012 478 K HN 0.174 nan 8.250 nan 0.000 0.472 479 S N 1.049 116.745 115.700 -0.006 0.000 2.572 479 S HA 0.041 4.563 4.470 0.087 0.000 0.279 479 S C 0.713 175.309 174.600 -0.007 0.000 1.341 479 S CA -0.734 57.453 58.200 -0.023 0.000 1.043 479 S CB 0.758 63.949 63.200 -0.015 0.000 0.887 479 S HN 0.561 nan 8.310 nan 0.000 0.516 480 V N -0.924 118.951 119.914 -0.065 0.000 3.017 480 V HA 0.758 4.930 4.120 0.087 0.000 0.354 480 V C 0.380 176.293 176.094 -0.301 0.000 1.389 480 V CA 0.206 62.481 62.300 -0.042 0.000 1.163 480 V CB -0.327 31.479 31.823 -0.028 0.000 1.178 480 V HN 0.937 nan 8.190 nan 0.000 0.547 481 G N 0.688 109.174 108.800 -0.522 0.000 2.428 481 G HA2 0.517 4.529 3.960 0.087 0.000 0.304 481 G HA3 0.517 4.529 3.960 0.087 0.000 0.304 481 G C -0.901 173.543 174.900 -0.760 0.000 1.303 481 G CA -0.375 43.932 45.100 -1.322 0.000 0.825 481 G HN 0.796 nan 8.290 nan 0.000 0.484 482 I N -1.217 118.948 120.570 -0.676 0.000 2.882 482 I HA 0.479 4.702 4.170 0.087 0.000 0.286 482 I C 0.349 176.375 176.117 -0.151 0.000 1.139 482 I CA -0.583 60.588 61.300 -0.215 0.000 1.379 482 I CB 0.498 38.451 38.000 -0.078 0.000 1.410 482 I HN 0.348 nan 8.210 nan 0.000 0.594 483 K N 3.670 124.031 120.400 -0.065 0.000 2.491 483 K HA 0.136 4.508 4.320 0.087 0.000 0.279 483 K C 1.090 177.650 176.600 -0.066 0.000 1.026 483 K CA 1.165 57.419 56.287 -0.054 0.000 1.070 483 K CB 0.078 32.564 32.500 -0.023 0.000 0.887 483 K HN 1.038 nan 8.250 nan 0.000 0.481 484 G N 1.919 110.677 108.800 -0.070 0.000 2.253 484 G HA2 -0.239 3.774 3.960 0.087 0.000 0.251 484 G HA3 -0.239 3.774 3.960 0.087 0.000 0.251 484 G C 0.214 175.063 174.900 -0.084 0.000 0.998 484 G CA -0.045 45.016 45.100 -0.065 0.000 0.621 484 G HN 0.576 nan 8.290 nan 0.000 0.524 485 E N 0.000 120.129 120.200 -0.119 0.000 2.725 485 E HA 0.000 4.402 4.350 0.087 0.000 0.291 485 E CA 0.000 56.317 56.400 -0.138 0.000 0.976 485 E CB 0.000 29.585 29.700 -0.192 0.000 0.812 485 E HN 0.000 nan 8.360 nan 0.000 0.440