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 1xrh_1_F DATA FIRST_RESID 2 DATA SEQUENCE SSKISRETLH QLIENKLCQA GLKREHAATV AEVLVYADAR GIHSHGAVRV DATA SEQUENCE EYYAERISKG GTNREPEFRL EETGPCSAIL HADNAAGQVA AKXGXEHAIK DATA SEQUENCE TAQQNGVAVV GISRXGHSGA ISYFVQQAAR AGFIGISXCQ SDPXVVPFGG DATA SEQUENCE AEIYYGTNPL AFAAPGEGDE ILTFDXATTV QAWGKVLDAR SRNXSIPDTW DATA SEQUENCE AVDKNGVPTT DPFAVHALLP AAGPKGYGLX XXIDVLSGVL LGLPFGRQVS DATA SEQUENCE SXYDDLHAGR NLGQLHIVIN PNFFSSSELF RQHLSQTXRE LNAITPAPGF DATA SEQUENCE NQVYYPGQDQ DIKQRKAAVE GIEIVDDIYQ YLISDALYN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.568 174.600 -0.053 0.000 1.055 2 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 2 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 3 S N 2.989 118.642 115.700 -0.079 0.000 2.766 3 S HA 0.763 5.233 4.470 0.000 0.000 0.307 3 S C -0.639 173.910 174.600 -0.085 0.000 1.121 3 S CA -1.068 57.068 58.200 -0.106 0.000 0.980 3 S CB 1.641 64.720 63.200 -0.201 0.000 1.159 3 S HN 0.587 nan 8.310 nan 0.000 0.546 4 K N 0.476 120.828 120.400 -0.080 0.000 2.323 4 K HA 0.658 4.978 4.320 0.000 0.000 0.259 4 K C -1.418 175.151 176.600 -0.051 0.000 0.947 4 K CA -0.615 55.645 56.287 -0.045 0.000 0.819 4 K CB 1.183 33.669 32.500 -0.025 0.000 1.109 4 K HN 0.709 nan 8.250 nan 0.000 0.429 5 I N 2.377 122.935 120.570 -0.020 0.000 2.740 5 I HA 0.402 4.572 4.170 0.000 0.000 0.303 5 I C -0.268 175.869 176.117 0.033 0.000 1.044 5 I CA -0.601 60.701 61.300 0.002 0.000 1.064 5 I CB 2.042 40.059 38.000 0.028 0.000 1.249 5 I HN 0.873 nan 8.210 nan 0.000 0.433 6 S N 5.583 121.308 115.700 0.042 0.000 2.614 6 S HA 0.338 4.808 4.470 0.000 0.000 0.265 6 S C 0.990 175.632 174.600 0.071 0.000 1.303 6 S CA -0.427 57.802 58.200 0.048 0.000 1.000 6 S CB 1.425 64.651 63.200 0.043 0.000 0.935 6 S HN 0.798 nan 8.310 nan 0.000 0.551 7 R N 0.590 121.131 120.500 0.069 0.000 2.081 7 R HA -0.087 4.253 4.340 0.000 0.000 0.235 7 R C 2.089 178.458 176.300 0.115 0.000 1.131 7 R CA 1.822 57.977 56.100 0.092 0.000 0.960 7 R CB -0.449 29.897 30.300 0.076 0.000 0.856 7 R HN 0.721 nan 8.270 nan 0.000 0.436 8 E N -0.454 119.797 120.200 0.085 0.000 2.110 8 E HA -0.116 4.234 4.350 0.000 0.000 0.193 8 E C 1.925 178.599 176.600 0.123 0.000 0.988 8 E CA 1.644 58.096 56.400 0.087 0.000 0.804 8 E CB -0.232 29.496 29.700 0.046 0.000 0.745 8 E HN 0.221 nan 8.360 nan 0.000 0.458 9 T N 0.862 115.480 114.554 0.106 0.000 2.857 9 T HA -0.066 4.284 4.350 0.000 0.000 0.266 9 T C 1.685 176.463 174.700 0.130 0.000 1.048 9 T CA 0.606 62.773 62.100 0.112 0.000 1.139 9 T CB -0.204 68.725 68.868 0.102 0.000 0.874 9 T HN 0.012 nan 8.240 nan 0.000 0.455 10 L N 0.952 122.257 121.223 0.136 0.000 2.017 10 L HA -0.056 4.284 4.340 0.000 0.000 0.208 10 L C 2.264 179.210 176.870 0.127 0.000 1.073 10 L CA 2.003 56.924 54.840 0.135 0.000 0.745 10 L CB -0.950 41.190 42.059 0.134 0.000 0.894 10 L HN 0.348 nan 8.230 nan 0.000 0.432 11 H N -1.192 117.923 119.070 0.076 0.000 2.321 11 H HA -0.270 4.286 4.556 0.000 0.000 0.295 11 H C 2.292 177.656 175.328 0.059 0.000 1.102 11 H CA 2.368 58.457 56.048 0.068 0.000 1.266 11 H CB 0.055 29.853 29.762 0.060 0.000 1.363 11 H HN 0.443 nan 8.280 nan 0.000 0.492 12 Q N 0.215 120.134 119.800 0.198 0.000 2.084 12 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 12 Q C 2.397 178.423 176.000 0.043 0.000 0.978 12 Q CA 1.629 57.510 55.803 0.129 0.000 0.844 12 Q CB -0.302 28.508 28.738 0.121 0.000 0.898 12 Q HN 0.614 nan 8.270 nan 0.000 0.426 13 L N -0.527 120.723 121.223 0.044 0.000 2.017 13 L HA -0.178 4.162 4.340 0.000 0.000 0.208 13 L C 2.250 179.112 176.870 -0.013 0.000 1.073 13 L CA 1.141 55.987 54.840 0.009 0.000 0.745 13 L CB -0.390 41.687 42.059 0.030 0.000 0.894 13 L HN 0.300 nan 8.230 nan 0.000 0.432 14 I N -0.505 120.058 120.570 -0.011 0.000 2.202 14 I HA -0.286 3.884 4.170 0.000 0.000 0.242 14 I C 2.600 178.694 176.117 -0.039 0.000 1.091 14 I CA 1.180 62.475 61.300 -0.009 0.000 1.368 14 I CB -0.293 37.700 38.000 -0.012 0.000 1.058 14 I HN 0.304 nan 8.210 nan 0.000 0.410 15 E N 1.238 121.371 120.200 -0.111 0.000 2.049 15 E HA -0.286 4.064 4.350 0.000 0.000 0.198 15 E C 1.936 178.524 176.600 -0.019 0.000 1.007 15 E CA 1.832 58.179 56.400 -0.087 0.000 0.809 15 E CB 0.029 29.681 29.700 -0.080 0.000 0.749 15 E HN 0.438 nan 8.360 nan 0.000 0.450 16 N N 0.701 119.394 118.700 -0.012 0.000 2.084 16 N HA -0.181 4.559 4.740 0.000 0.000 0.190 16 N C 1.721 177.222 175.510 -0.014 0.000 1.030 16 N CA 1.289 54.334 53.050 -0.009 0.000 0.849 16 N CB -0.442 38.035 38.487 -0.017 0.000 1.012 16 N HN 0.056 nan 8.380 nan 0.000 0.423 17 K N 0.764 121.150 120.400 -0.024 0.000 2.103 17 K HA -0.016 4.304 4.320 0.000 0.000 0.207 17 K C 1.529 178.150 176.600 0.035 0.000 1.048 17 K CA 0.770 57.046 56.287 -0.017 0.000 0.930 17 K CB -0.356 32.124 32.500 -0.033 0.000 0.716 17 K HN 0.001 nan 8.250 nan 0.000 0.444 18 L N 0.016 121.264 121.223 0.042 0.000 2.240 18 L HA -0.050 4.290 4.340 0.000 0.000 0.211 18 L C 2.243 179.134 176.870 0.034 0.000 1.106 18 L CA 1.020 55.892 54.840 0.053 0.000 0.793 18 L CB -0.948 41.141 42.059 0.051 0.000 0.927 18 L HN 0.302 nan 8.230 nan 0.000 0.446 19 C N -1.099 118.213 119.300 0.020 0.000 2.466 19 C HA -0.151 4.309 4.460 0.000 0.000 0.278 19 C C 2.881 177.879 174.990 0.013 0.000 1.288 19 C CA 0.683 59.709 59.018 0.013 0.000 1.722 19 C CB -0.382 27.363 27.740 0.008 0.000 2.017 19 C HN 0.596 nan 8.230 nan 0.000 0.488 20 Q N 0.328 120.135 119.800 0.012 0.000 2.234 20 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 20 Q C 2.067 178.085 176.000 0.031 0.000 0.980 20 Q CA 1.696 57.506 55.803 0.012 0.000 0.869 20 Q CB -0.135 28.603 28.738 0.000 0.000 0.912 20 Q HN 0.702 nan 8.270 nan 0.000 0.436 21 A N -0.800 122.047 122.820 0.045 0.000 2.016 21 A HA 0.174 4.494 4.320 0.000 0.000 0.217 21 A C 1.636 179.242 177.584 0.038 0.000 1.162 21 A CA 1.316 53.389 52.037 0.060 0.000 0.662 21 A CB -0.024 19.021 19.000 0.074 0.000 0.812 21 A HN 0.598 nan 8.150 nan 0.000 0.450 22 G N -2.594 106.220 108.800 0.024 0.000 2.977 22 G HA2 -0.000 3.960 3.960 0.000 0.000 0.211 22 G HA3 -0.000 3.960 3.960 0.000 0.000 0.211 22 G C -0.113 174.790 174.900 0.006 0.000 0.994 22 G CA -0.111 44.997 45.100 0.013 0.000 0.795 22 G HN 0.240 nan 8.290 nan 0.000 0.518 23 L N 2.124 123.355 121.223 0.013 0.000 2.461 23 L HA 0.440 4.780 4.340 0.000 0.000 0.272 23 L C 1.014 177.873 176.870 -0.018 0.000 1.197 23 L CA 0.319 55.170 54.840 0.017 0.000 0.836 23 L CB 0.512 42.599 42.059 0.047 0.000 1.105 23 L HN 0.160 nan 8.230 nan 0.000 0.477 24 K N 1.931 122.279 120.400 -0.086 0.000 2.319 24 K HA 0.040 4.360 4.320 0.000 0.000 0.265 24 K C 1.071 177.624 176.600 -0.077 0.000 1.000 24 K CA -0.090 56.115 56.287 -0.137 0.000 0.943 24 K CB 0.597 32.906 32.500 -0.319 0.000 0.950 24 K HN 0.410 nan 8.250 nan 0.000 0.485 25 R N 1.705 122.179 120.500 -0.044 0.000 2.096 25 R HA -0.206 4.134 4.340 0.000 0.000 0.240 25 R C 1.469 177.788 176.300 0.031 0.000 1.139 25 R CA 1.766 57.868 56.100 0.003 0.000 0.952 25 R CB 0.038 30.344 30.300 0.010 0.000 0.854 25 R HN 0.581 nan 8.270 nan 0.000 0.436 26 E N 0.133 120.341 120.200 0.013 0.000 2.049 26 E HA -0.237 4.113 4.350 0.000 0.000 0.198 26 E C 2.045 178.753 176.600 0.180 0.000 1.007 26 E CA 1.919 58.367 56.400 0.079 0.000 0.809 26 E CB -0.615 29.125 29.700 0.066 0.000 0.749 26 E HN 0.688 nan 8.360 nan 0.000 0.450 27 H N 0.071 119.165 119.070 0.041 0.000 2.353 27 H HA -0.013 4.543 4.556 0.000 0.000 0.300 27 H C 2.065 177.400 175.328 0.011 0.000 1.090 27 H CA 0.642 56.709 56.048 0.033 0.000 1.327 27 H CB 0.073 29.860 29.762 0.042 0.000 1.383 27 H HN 0.198 nan 8.280 nan 0.000 0.508 28 A N 1.460 124.358 122.820 0.130 0.000 1.908 28 A HA -0.182 4.138 4.320 0.000 0.000 0.218 28 A C 2.606 180.205 177.584 0.024 0.000 1.181 28 A CA 1.498 53.568 52.037 0.055 0.000 0.627 28 A CB -0.930 18.089 19.000 0.033 0.000 0.818 28 A HN 0.471 nan 8.150 nan 0.000 0.445 29 A N -1.154 121.712 122.820 0.077 0.000 1.883 29 A HA -0.106 4.214 4.320 0.000 0.000 0.217 29 A C 2.336 180.004 177.584 0.139 0.000 1.186 29 A CA 2.407 54.533 52.037 0.149 0.000 0.624 29 A CB -1.291 17.839 19.000 0.217 0.000 0.822 29 A HN 0.439 nan 8.150 nan 0.000 0.444 30 T N -0.318 114.295 114.554 0.098 0.000 2.701 30 T HA -0.113 4.237 4.350 0.000 0.000 0.263 30 T C 1.911 176.592 174.700 -0.032 0.000 1.040 30 T CA 1.599 63.724 62.100 0.042 0.000 1.147 30 T CB -0.526 68.360 68.868 0.031 0.000 0.865 30 T HN 0.145 nan 8.240 nan 0.000 0.426 31 V N 1.930 121.826 119.914 -0.030 0.000 2.324 31 V HA -0.250 3.870 4.120 0.000 0.000 0.250 31 V C 2.858 178.928 176.094 -0.040 0.000 1.060 31 V CA 1.862 64.130 62.300 -0.052 0.000 1.042 31 V CB -1.255 30.536 31.823 -0.054 0.000 0.650 31 V HN 0.551 nan 8.190 nan 0.000 0.450 32 A N -0.616 122.157 122.820 -0.079 0.000 1.902 32 A HA -0.270 4.050 4.320 0.000 0.000 0.217 32 A C 2.325 179.868 177.584 -0.069 0.000 1.181 32 A CA 1.944 53.876 52.037 -0.175 0.000 0.623 32 A CB -0.497 18.154 19.000 -0.581 0.000 0.818 32 A HN 0.635 nan 8.150 nan 0.000 0.443 33 E N -0.101 120.127 120.200 0.046 0.000 2.051 33 E HA -0.143 4.207 4.350 0.000 0.000 0.192 33 E C 1.894 178.459 176.600 -0.060 0.000 0.991 33 E CA 1.577 58.058 56.400 0.135 0.000 0.799 33 E CB -0.140 29.636 29.700 0.127 0.000 0.748 33 E HN 0.312 nan 8.360 nan 0.000 0.449 34 V N 1.707 121.423 119.914 -0.330 0.000 2.407 34 V HA -0.270 3.850 4.120 0.000 0.000 0.248 34 V C 2.462 178.521 176.094 -0.058 0.000 1.055 34 V CA 1.370 63.358 62.300 -0.521 0.000 1.049 34 V CB -0.432 31.032 31.823 -0.598 0.000 0.662 34 V HN 0.365 nan 8.190 nan 0.000 0.455 35 L N 0.386 121.628 121.223 0.032 0.000 2.056 35 L HA -0.109 4.232 4.340 0.000 0.000 0.207 35 L C 2.646 179.606 176.870 0.150 0.000 1.078 35 L CA 1.817 56.737 54.840 0.134 0.000 0.749 35 L CB -0.853 41.297 42.059 0.152 0.000 0.901 35 L HN 0.475 nan 8.230 nan 0.000 0.433 36 V N -2.984 117.017 119.914 0.144 0.000 2.667 36 V HA -0.301 3.819 4.120 0.000 0.000 0.252 36 V C 2.344 178.544 176.094 0.176 0.000 1.065 36 V CA 1.237 63.631 62.300 0.157 0.000 1.083 36 V CB -1.245 30.685 31.823 0.178 0.000 0.692 36 V HN 0.440 nan 8.190 nan 0.000 0.468 37 Y N 2.090 122.431 120.300 0.069 0.000 2.181 37 Y HA -0.040 4.510 4.550 0.000 0.000 0.288 37 Y C 2.554 178.479 175.900 0.042 0.000 1.146 37 Y CA 2.158 60.308 58.100 0.083 0.000 1.164 37 Y CB -0.600 37.966 38.460 0.175 0.000 0.982 37 Y HN 0.283 nan 8.280 nan 0.000 0.515 38 A N 0.598 123.579 122.820 0.268 0.000 1.865 38 A HA -0.229 4.091 4.320 0.000 0.000 0.217 38 A C 2.002 179.530 177.584 -0.095 0.000 1.191 38 A CA 2.092 54.180 52.037 0.085 0.000 0.623 38 A CB -1.028 18.090 19.000 0.196 0.000 0.826 38 A HN 0.596 nan 8.150 nan 0.000 0.444 39 D N -0.068 120.319 120.400 -0.021 0.000 2.123 39 D HA -0.106 4.534 4.640 0.000 0.000 0.196 39 D C 2.235 178.466 176.300 -0.114 0.000 0.992 39 D CA 1.560 55.522 54.000 -0.065 0.000 0.833 39 D CB -0.378 40.497 40.800 0.125 0.000 0.954 39 D HN 0.426 nan 8.370 nan 0.000 0.455 40 A N 0.890 123.663 122.820 -0.078 0.000 1.978 40 A HA -0.161 4.159 4.320 0.000 0.000 0.220 40 A C 2.017 179.494 177.584 -0.179 0.000 1.170 40 A CA 1.067 53.048 52.037 -0.093 0.000 0.636 40 A CB -0.359 18.599 19.000 -0.071 0.000 0.810 40 A HN 0.152 nan 8.150 nan 0.000 0.448 41 R N -1.450 118.874 120.500 -0.292 0.000 2.320 41 R HA 0.211 4.551 4.340 0.000 0.000 0.211 41 R C 1.220 177.374 176.300 -0.244 0.000 0.931 41 R CA 0.491 56.417 56.100 -0.290 0.000 1.071 41 R CB -0.088 29.972 30.300 -0.400 0.000 1.025 41 R HN 0.669 nan 8.270 nan 0.000 0.495 42 G N 1.537 110.140 108.800 -0.329 0.000 2.159 42 G HA2 -0.268 3.692 3.960 0.000 0.000 0.256 42 G HA3 -0.268 3.692 3.960 0.000 0.000 0.256 42 G C 0.294 174.915 174.900 -0.465 0.000 0.977 42 G CA -0.137 44.710 45.100 -0.421 0.000 0.652 42 G HN 0.325 nan 8.290 nan 0.000 0.531 43 I N 2.172 122.520 120.570 -0.370 0.000 2.204 43 I HA 0.224 4.394 4.170 0.000 0.000 0.285 43 I C 1.660 177.708 176.117 -0.117 0.000 1.112 43 I CA -0.798 60.397 61.300 -0.176 0.000 1.502 43 I CB -0.127 37.806 38.000 -0.112 0.000 1.499 43 I HN 0.085 nan 8.210 nan 0.000 0.661 44 H N 1.593 120.704 119.070 0.069 0.000 2.456 44 H HA -0.120 4.436 4.556 0.000 0.000 0.296 44 H C 2.317 177.697 175.328 0.087 0.000 1.079 44 H CA 1.624 57.715 56.048 0.072 0.000 1.322 44 H CB 0.009 29.797 29.762 0.045 0.000 1.388 44 H HN 0.588 nan 8.280 nan 0.000 0.538 45 S N 0.231 116.060 115.700 0.214 0.000 2.442 45 S HA -0.147 4.323 4.470 0.000 0.000 0.236 45 S C 1.423 176.078 174.600 0.092 0.000 1.007 45 S CA 1.023 59.320 58.200 0.163 0.000 0.965 45 S CB -0.382 62.957 63.200 0.231 0.000 0.773 45 S HN 0.611 nan 8.310 nan 0.000 0.504 46 H N 0.384 119.495 119.070 0.069 0.000 2.592 46 H HA 0.364 4.920 4.556 0.000 0.000 0.279 46 H C 1.365 176.762 175.328 0.115 0.000 1.089 46 H CA 0.007 56.123 56.048 0.112 0.000 1.150 46 H CB 0.406 30.254 29.762 0.143 0.000 1.575 46 H HN 0.519 nan 8.280 nan 0.000 0.547 47 G N 0.218 109.121 108.800 0.173 0.000 3.022 47 G HA2 0.276 4.236 3.960 0.000 0.000 0.157 47 G HA3 0.276 4.236 3.960 0.000 0.000 0.157 47 G C 1.304 176.280 174.900 0.127 0.000 1.468 47 G CA 0.297 45.492 45.100 0.158 0.000 1.058 47 G HN 0.222 nan 8.290 nan 0.000 0.581 48 A N -1.155 121.749 122.820 0.140 0.000 2.070 48 A HA 0.054 4.374 4.320 0.000 0.000 0.220 48 A C 2.386 180.026 177.584 0.094 0.000 1.159 48 A CA 1.743 53.857 52.037 0.129 0.000 0.656 48 A CB -0.687 18.401 19.000 0.147 0.000 0.800 48 A HN 0.796 nan 8.150 nan 0.000 0.453 49 V N 0.002 119.956 119.914 0.067 0.000 2.720 49 V HA -0.175 3.945 4.120 0.000 0.000 0.256 49 V C 2.193 178.250 176.094 -0.062 0.000 1.082 49 V CA 1.799 64.106 62.300 0.013 0.000 1.101 49 V CB -0.730 31.100 31.823 0.012 0.000 0.693 49 V HN 0.531 nan 8.190 nan 0.000 0.479 50 R N -0.765 119.668 120.500 -0.111 0.000 2.276 50 R HA 0.105 4.445 4.340 0.000 0.000 0.196 50 R C 1.987 178.100 176.300 -0.312 0.000 0.961 50 R CA 0.841 56.759 56.100 -0.304 0.000 1.024 50 R CB -0.349 29.625 30.300 -0.543 0.000 0.940 50 R HN 0.515 nan 8.270 nan 0.000 0.480 51 V N 1.177 121.058 119.914 -0.055 0.000 2.332 51 V HA -0.252 3.869 4.120 0.000 0.000 0.248 51 V C 2.354 178.523 176.094 0.125 0.000 1.055 51 V CA 1.743 64.120 62.300 0.127 0.000 1.038 51 V CB -0.411 31.567 31.823 0.259 0.000 0.651 51 V HN 0.335 nan 8.190 nan 0.000 0.450 52 E N -0.628 119.541 120.200 -0.052 0.000 2.033 52 E HA -0.302 4.048 4.350 0.000 0.000 0.199 52 E C 2.178 178.770 176.600 -0.014 0.000 1.011 52 E CA 2.175 58.453 56.400 -0.204 0.000 0.815 52 E CB -0.319 29.071 29.700 -0.517 0.000 0.755 52 E HN 0.746 nan 8.360 nan 0.000 0.451 53 Y N 0.302 120.521 120.300 -0.135 0.000 2.114 53 Y HA -0.328 4.222 4.550 0.000 0.000 0.282 53 Y C 2.019 177.925 175.900 0.009 0.000 1.165 53 Y CA 1.924 59.972 58.100 -0.087 0.000 1.148 53 Y CB -0.585 37.793 38.460 -0.137 0.000 0.972 53 Y HN 0.135 nan 8.280 nan 0.000 0.504 54 Y N 0.151 120.372 120.300 -0.133 0.000 2.181 54 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 54 Y C 2.763 178.529 175.900 -0.223 0.000 1.146 54 Y CA 0.644 58.593 58.100 -0.251 0.000 1.164 54 Y CB -1.536 36.925 38.460 0.002 0.000 0.982 54 Y HN 0.301 nan 8.280 nan 0.000 0.515 55 A N -0.010 122.864 122.820 0.090 0.000 1.865 55 A HA -0.274 4.046 4.320 0.000 0.000 0.217 55 A C 2.288 179.845 177.584 -0.046 0.000 1.191 55 A CA 1.985 54.075 52.037 0.089 0.000 0.623 55 A CB -0.916 18.228 19.000 0.241 0.000 0.826 55 A HN 0.498 nan 8.150 nan 0.000 0.444 56 E N -0.595 119.465 120.200 -0.234 0.000 2.023 56 E HA -0.285 4.065 4.350 0.000 0.000 0.196 56 E C 2.336 178.653 176.600 -0.471 0.000 1.003 56 E CA 1.557 57.552 56.400 -0.675 0.000 0.809 56 E CB -0.212 28.904 29.700 -0.973 0.000 0.755 56 E HN 0.557 nan 8.360 nan 0.000 0.449 57 R N 0.386 120.597 120.500 -0.482 0.000 2.113 57 R HA -0.213 4.127 4.340 0.000 0.000 0.244 57 R C 2.428 178.568 176.300 -0.266 0.000 1.142 57 R CA 2.062 57.912 56.100 -0.416 0.000 0.953 57 R CB -0.452 29.528 30.300 -0.534 0.000 0.860 57 R HN 0.249 nan 8.270 nan 0.000 0.438 58 I N 0.760 121.213 120.570 -0.194 0.000 2.099 58 I HA -0.332 3.839 4.170 0.000 0.000 0.239 58 I C 2.617 178.688 176.117 -0.077 0.000 1.066 58 I CA 1.885 63.123 61.300 -0.105 0.000 1.324 58 I CB -0.397 37.574 38.000 -0.050 0.000 1.037 58 I HN 0.395 nan 8.210 nan 0.000 0.401 59 S N 0.656 116.326 115.700 -0.050 0.000 2.400 59 S HA -0.204 4.266 4.470 0.000 0.000 0.232 59 S C 1.776 176.355 174.600 -0.035 0.000 1.025 59 S CA 1.063 59.265 58.200 0.004 0.000 0.993 59 S CB -0.494 62.772 63.200 0.110 0.000 0.808 59 S HN 0.414 nan 8.310 nan 0.000 0.478 60 K N 0.883 121.189 120.400 -0.157 0.000 2.505 60 K HA 0.258 4.578 4.320 0.000 0.000 0.192 60 K C 1.444 177.940 176.600 -0.173 0.000 1.025 60 K CA 0.391 56.520 56.287 -0.264 0.000 1.086 60 K CB -0.176 31.903 32.500 -0.700 0.000 0.840 60 K HN 0.611 nan 8.250 nan 0.000 0.514 61 G N 0.493 109.239 108.800 -0.090 0.000 2.284 61 G HA2 -0.305 3.655 3.960 0.000 0.000 0.230 61 G HA3 -0.305 3.655 3.960 0.000 0.000 0.230 61 G C 1.069 175.936 174.900 -0.054 0.000 1.021 61 G CA 0.051 45.132 45.100 -0.032 0.000 0.619 61 G HN 0.422 nan 8.290 nan 0.000 0.510 62 G N -0.149 108.587 108.800 -0.108 0.000 2.537 62 G HA2 0.224 4.184 3.960 0.000 0.000 0.220 62 G HA3 0.224 4.184 3.960 0.000 0.000 0.220 62 G C 0.610 175.460 174.900 -0.082 0.000 1.111 62 G CA 1.975 47.020 45.100 -0.092 0.000 0.748 62 G HN 1.094 nan 8.290 nan 0.000 0.564 63 T N 0.486 114.988 114.554 -0.087 0.000 2.881 63 T HA 0.245 4.595 4.350 0.000 0.000 0.291 63 T C -0.583 174.085 174.700 -0.053 0.000 0.990 63 T CA -0.780 61.274 62.100 -0.077 0.000 0.976 63 T CB 1.546 70.354 68.868 -0.100 0.000 0.970 63 T HN 0.027 nan 8.240 nan 0.000 0.438 64 N N 3.028 121.697 118.700 -0.051 0.000 2.434 64 N HA -0.021 4.719 4.740 0.000 0.000 0.268 64 N C 1.351 176.857 175.510 -0.006 0.000 1.256 64 N CA -0.139 52.885 53.050 -0.043 0.000 0.914 64 N CB 0.634 39.072 38.487 -0.081 0.000 1.088 64 N HN 0.600 nan 8.380 nan 0.000 0.478 65 R N 2.067 122.570 120.500 0.004 0.000 2.320 65 R HA 0.154 4.494 4.340 0.000 0.000 0.211 65 R C -0.388 175.926 176.300 0.023 0.000 0.931 65 R CA 0.418 56.536 56.100 0.031 0.000 1.071 65 R CB 0.367 30.671 30.300 0.008 0.000 1.025 65 R HN 0.368 nan 8.270 nan 0.000 0.495 66 E N 1.740 121.945 120.200 0.008 0.000 3.554 66 E HA 0.217 4.567 4.350 0.000 0.000 0.286 66 E C -2.685 173.889 176.600 -0.044 0.000 1.173 66 E CA -1.429 54.969 56.400 -0.003 0.000 1.117 66 E CB 1.915 31.606 29.700 -0.016 0.000 1.323 66 E HN 0.217 nan 8.360 nan 0.000 0.394 67 P HA 0.189 nan 4.420 nan 0.000 0.275 67 P C -0.406 176.694 177.300 -0.334 0.000 1.227 67 P CA -0.262 62.663 63.100 -0.292 0.000 0.781 67 P CB 1.126 32.499 31.700 -0.545 0.000 0.906 68 E N 2.087 122.112 120.200 -0.290 0.000 1.936 68 E HA 0.271 4.621 4.350 0.000 0.000 0.267 68 E C -0.582 175.892 176.600 -0.210 0.000 1.076 68 E CA -0.303 55.993 56.400 -0.172 0.000 0.870 68 E CB -0.439 29.206 29.700 -0.092 0.000 1.093 68 E HN 0.312 nan 8.360 nan 0.000 0.411 69 F N 2.061 122.028 119.950 0.029 0.000 2.459 69 F HA 0.287 4.814 4.527 0.000 0.000 0.346 69 F C 0.990 176.809 175.800 0.030 0.000 1.128 69 F CA 0.073 58.089 58.000 0.026 0.000 1.268 69 F CB 0.774 39.783 39.000 0.015 0.000 1.161 69 F HN 0.176 nan 8.300 nan 0.000 0.583 70 R N 3.645 124.304 120.500 0.264 0.000 2.512 70 R HA 0.391 4.731 4.340 0.000 0.000 0.291 70 R C -2.141 174.279 176.300 0.200 0.000 1.097 70 R CA -0.938 55.270 56.100 0.181 0.000 0.940 70 R CB 1.239 31.606 30.300 0.111 0.000 1.198 70 R HN 0.683 nan 8.270 nan 0.000 0.429 71 L N 4.015 125.290 121.223 0.086 0.000 2.259 71 L HA 0.347 4.687 4.340 0.000 0.000 0.288 71 L C -0.330 176.538 176.870 -0.004 0.000 1.051 71 L CA 0.179 55.008 54.840 -0.018 0.000 0.824 71 L CB 1.150 43.113 42.059 -0.160 0.000 1.206 71 L HN 0.603 nan 8.230 nan 0.000 0.429 72 E N 4.707 124.935 120.200 0.047 0.000 2.089 72 E HA 0.144 4.494 4.350 0.000 0.000 0.284 72 E C -0.845 175.757 176.600 0.003 0.000 1.023 72 E CA -0.353 56.083 56.400 0.060 0.000 0.819 72 E CB 0.603 30.410 29.700 0.178 0.000 1.076 72 E HN 0.597 nan 8.360 nan 0.000 0.396 73 E N 3.669 123.869 120.200 -0.001 0.000 1.941 73 E HA 0.016 4.366 4.350 0.000 0.000 0.275 73 E C 0.800 177.419 176.600 0.031 0.000 1.113 73 E CA -0.043 56.369 56.400 0.020 0.000 0.878 73 E CB 0.770 30.490 29.700 0.035 0.000 1.070 73 E HN 0.619 nan 8.360 nan 0.000 0.399 74 T N -0.256 114.316 114.554 0.031 0.000 3.043 74 T HA 0.139 4.489 4.350 0.000 0.000 0.263 74 T C 0.881 175.595 174.700 0.023 0.000 1.094 74 T CA 0.339 62.455 62.100 0.026 0.000 1.127 74 T CB 0.406 69.287 68.868 0.022 0.000 0.905 74 T HN 0.388 nan 8.240 nan 0.000 0.490 75 G N 0.643 109.459 108.800 0.028 0.000 2.606 75 G HA2 0.512 4.472 3.960 0.000 0.000 0.300 75 G HA3 0.512 4.472 3.960 0.000 0.000 0.300 75 G C -2.498 172.415 174.900 0.022 0.000 1.360 75 G CA -0.931 44.181 45.100 0.020 0.000 0.783 75 G HN -0.178 nan 8.290 nan 0.000 0.484 76 P HA 0.076 nan 4.420 nan 0.000 0.218 76 P C 0.869 178.160 177.300 -0.015 0.000 1.148 76 P CA 1.139 64.240 63.100 0.001 0.000 0.822 76 P CB 0.209 31.906 31.700 -0.005 0.000 0.784 77 C N -1.233 118.057 119.300 -0.017 0.000 3.101 77 C HA 0.399 4.859 4.460 0.000 0.000 0.253 77 C C 0.242 175.223 174.990 -0.015 0.000 1.754 77 C CA -0.385 58.608 59.018 -0.041 0.000 1.756 77 C CB -1.031 26.668 27.740 -0.067 0.000 3.227 77 C HN 0.191 nan 8.230 nan 0.000 0.483 78 S N 0.418 116.130 115.700 0.019 0.000 2.540 78 S HA 0.929 5.399 4.470 0.000 0.000 0.275 78 S C -0.897 173.738 174.600 0.058 0.000 1.123 78 S CA -0.183 58.035 58.200 0.030 0.000 0.907 78 S CB 2.152 65.359 63.200 0.011 0.000 1.081 78 S HN 0.819 nan 8.310 nan 0.000 0.476 79 A N 1.815 124.666 122.820 0.052 0.000 2.608 79 A HA 0.809 5.129 4.320 0.000 0.000 0.292 79 A C -1.669 175.893 177.584 -0.037 0.000 1.066 79 A CA -0.833 51.219 52.037 0.025 0.000 0.676 79 A CB 0.984 20.022 19.000 0.063 0.000 1.277 79 A HN 0.891 nan 8.150 nan 0.000 0.413 80 I N 1.122 121.632 120.570 -0.099 0.000 2.466 80 I HA 0.383 4.553 4.170 0.000 0.000 0.289 80 I C -1.112 174.821 176.117 -0.306 0.000 1.026 80 I CA -0.760 60.408 61.300 -0.219 0.000 1.078 80 I CB 1.910 39.740 38.000 -0.283 0.000 1.249 80 I HN 0.575 nan 8.210 nan 0.000 0.429 81 L N 6.889 127.948 121.223 -0.274 0.000 2.257 81 L HA 0.378 4.718 4.340 0.000 0.000 0.290 81 L C -0.429 176.314 176.870 -0.211 0.000 1.044 81 L CA 0.007 54.747 54.840 -0.167 0.000 0.810 81 L CB 0.217 42.230 42.059 -0.076 0.000 1.193 81 L HN 0.426 nan 8.230 nan 0.000 0.425 82 H N 5.632 124.734 119.070 0.054 0.000 2.782 82 H HA 0.288 4.844 4.556 0.000 0.000 0.285 82 H C 0.594 175.964 175.328 0.069 0.000 1.093 82 H CA 0.313 56.381 56.048 0.033 0.000 1.410 82 H CB 1.326 31.090 29.762 0.003 0.000 1.439 82 H HN 0.847 nan 8.280 nan 0.000 0.469 83 A N 2.872 125.756 122.820 0.106 0.000 2.169 83 A HA -0.080 4.240 4.320 0.000 0.000 0.212 83 A C 1.076 178.536 177.584 -0.207 0.000 1.153 83 A CA 0.545 52.616 52.037 0.057 0.000 0.756 83 A CB -0.003 19.059 19.000 0.103 0.000 0.813 83 A HN 0.807 nan 8.150 nan 0.000 0.471 84 D N -0.370 119.955 120.400 -0.126 0.000 2.811 84 D HA -0.226 4.414 4.640 0.000 0.000 0.231 84 D C 0.081 176.290 176.300 -0.152 0.000 1.157 84 D CA 1.270 55.173 54.000 -0.162 0.000 0.716 84 D CB -1.865 38.772 40.800 -0.270 0.000 1.077 84 D HN 0.547 nan 8.370 nan 0.000 0.428 85 N N -2.926 115.713 118.700 -0.102 0.000 2.782 85 N HA -0.217 4.523 4.740 0.000 0.000 0.251 85 N C 0.346 175.802 175.510 -0.090 0.000 1.101 85 N CA 1.056 54.060 53.050 -0.076 0.000 0.764 85 N CB -1.486 36.966 38.487 -0.059 0.000 1.122 85 N HN 0.623 nan 8.380 nan 0.000 0.561 86 A N 0.413 123.158 122.820 -0.125 0.000 2.387 86 A HA 0.587 4.907 4.320 0.000 0.000 0.251 86 A C 1.001 178.552 177.584 -0.054 0.000 1.113 86 A CA 0.470 52.451 52.037 -0.094 0.000 0.794 86 A CB 0.196 19.158 19.000 -0.063 0.000 1.069 86 A HN 0.523 nan 8.150 nan 0.000 0.506 87 A N 0.059 122.841 122.820 -0.064 0.000 2.548 87 A HA 0.416 4.736 4.320 0.000 0.000 0.247 87 A C 1.580 179.109 177.584 -0.092 0.000 1.067 87 A CA 0.347 52.318 52.037 -0.110 0.000 0.757 87 A CB -0.635 18.291 19.000 -0.124 0.000 0.996 87 A HN 1.718 nan 8.150 nan 0.000 0.504 88 G N 1.577 110.315 108.800 -0.102 0.000 2.476 88 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 88 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 88 G C 1.246 176.103 174.900 -0.072 0.000 1.164 88 G CA 1.402 46.450 45.100 -0.087 0.000 0.768 88 G HN 0.774 nan 8.290 nan 0.000 0.560 89 Q N -0.062 119.716 119.800 -0.037 0.000 2.096 89 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 89 Q C 2.821 178.842 176.000 0.036 0.000 0.982 89 Q CA 1.363 57.215 55.803 0.081 0.000 0.850 89 Q CB -0.595 28.137 28.738 -0.011 0.000 0.901 89 Q HN 0.387 nan 8.270 nan 0.000 0.422 90 V N 0.472 120.347 119.914 -0.065 0.000 2.270 90 V HA -0.278 3.842 4.120 0.000 0.000 0.245 90 V C 2.150 178.158 176.094 -0.143 0.000 1.043 90 V CA 1.805 64.028 62.300 -0.128 0.000 1.014 90 V CB -1.182 30.464 31.823 -0.295 0.000 0.645 90 V HN 0.457 nan 8.190 nan 0.000 0.447 91 A N 0.032 122.805 122.820 -0.077 0.000 1.883 91 A HA -0.159 4.161 4.320 0.000 0.000 0.217 91 A C 2.422 179.925 177.584 -0.135 0.000 1.186 91 A CA 2.325 54.328 52.037 -0.057 0.000 0.624 91 A CB -0.931 18.119 19.000 0.083 0.000 0.822 91 A HN 0.588 nan 8.150 nan 0.000 0.444 92 A N -0.397 122.292 122.820 -0.219 0.000 1.902 92 A HA -0.054 4.266 4.320 0.000 0.000 0.217 92 A C 1.588 179.067 177.584 -0.175 0.000 1.181 92 A CA 1.727 53.530 52.037 -0.391 0.000 0.623 92 A CB -0.400 17.841 19.000 -1.264 0.000 0.818 92 A HN 0.578 nan 8.150 nan 0.000 0.443 98 H N 1.637 120.702 119.070 -0.009 0.000 2.363 98 H HA 0.177 4.733 4.556 0.000 0.000 0.301 98 H C 1.946 177.275 175.328 0.002 0.000 1.074 98 H CA 2.242 58.288 56.048 -0.004 0.000 1.354 98 H CB 0.059 29.815 29.762 -0.011 0.000 1.397 98 H HN 0.199 nan 8.280 nan 0.000 0.516 99 A N 0.888 123.685 122.820 -0.039 0.000 1.892 99 A HA -0.183 4.137 4.320 0.000 0.000 0.218 99 A C 2.542 180.058 177.584 -0.113 0.000 1.188 99 A CA 1.949 53.933 52.037 -0.087 0.000 0.631 99 A CB -1.056 17.950 19.000 0.009 0.000 0.822 99 A HN 0.522 nan 8.150 nan 0.000 0.447 100 I N -0.609 119.946 120.570 -0.024 0.000 2.163 100 I HA -0.302 3.868 4.170 0.000 0.000 0.243 100 I C 2.573 178.737 176.117 0.078 0.000 1.085 100 I CA 2.018 63.382 61.300 0.107 0.000 1.347 100 I CB -0.214 37.848 38.000 0.103 0.000 1.044 100 I HN 0.395 nan 8.210 nan 0.000 0.408 101 K N 0.318 120.694 120.400 -0.039 0.000 2.026 101 K HA -0.186 4.134 4.320 0.000 0.000 0.208 101 K C 2.075 178.588 176.600 -0.145 0.000 1.048 101 K CA 2.025 58.273 56.287 -0.065 0.000 0.929 101 K CB -0.101 32.345 32.500 -0.089 0.000 0.713 101 K HN 0.259 nan 8.250 nan 0.000 0.439 102 T N 0.685 115.062 114.554 -0.295 0.000 2.674 102 T HA -0.143 4.207 4.350 0.000 0.000 0.265 102 T C 1.878 176.419 174.700 -0.265 0.000 1.039 102 T CA 1.525 63.449 62.100 -0.292 0.000 1.150 102 T CB -0.366 68.284 68.868 -0.363 0.000 0.864 102 T HN 0.412 nan 8.240 nan 0.000 0.427 103 A N 0.935 123.565 122.820 -0.317 0.000 2.070 103 A HA -0.112 4.208 4.320 0.000 0.000 0.220 103 A C 2.219 179.426 177.584 -0.629 0.000 1.159 103 A CA 1.779 53.506 52.037 -0.516 0.000 0.656 103 A CB -0.628 18.012 19.000 -0.600 0.000 0.800 103 A HN 0.482 nan 8.150 nan 0.000 0.453 104 Q N -0.243 119.368 119.800 -0.314 0.000 2.079 104 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 104 Q C 2.176 178.185 176.000 0.015 0.000 0.974 104 Q CA 2.187 57.979 55.803 -0.019 0.000 0.840 104 Q CB -0.286 28.609 28.738 0.260 0.000 0.898 104 Q HN 0.761 nan 8.270 nan 0.000 0.430 105 Q N -0.848 118.935 119.800 -0.028 0.000 2.061 105 Q HA -0.030 4.310 4.340 0.000 0.000 0.195 105 Q C 0.732 176.766 176.000 0.057 0.000 0.967 105 Q CA 1.172 56.999 55.803 0.041 0.000 0.829 105 Q CB 0.167 28.911 28.738 0.009 0.000 0.900 105 Q HN 0.397 nan 8.270 nan 0.000 0.450 106 N N -0.728 117.887 118.700 -0.141 0.000 2.280 106 N HA 0.115 4.855 4.740 0.000 0.000 0.192 106 N C 0.745 175.784 175.510 -0.786 0.000 1.109 106 N CA 0.895 53.822 53.050 -0.206 0.000 0.855 106 N CB 1.110 39.513 38.487 -0.139 0.000 0.974 106 N HN 0.496 nan 8.380 nan 0.000 0.482 107 G N -0.312 107.602 108.800 -1.477 0.000 2.347 107 G HA2 -0.284 3.676 3.960 0.000 0.000 0.247 107 G HA3 -0.284 3.676 3.960 0.000 0.000 0.247 107 G C 0.023 174.404 174.900 -0.867 0.000 1.037 107 G CA 0.650 44.476 45.100 -2.123 0.000 0.622 107 G HN 0.251 nan 8.290 nan 0.000 0.521 108 V N -0.071 119.513 119.914 -0.550 0.000 3.114 108 V HA 0.923 5.043 4.120 0.000 0.000 0.308 108 V C -0.262 175.694 176.094 -0.230 0.000 1.168 108 V CA -0.050 62.075 62.300 -0.292 0.000 1.015 108 V CB 2.050 33.787 31.823 -0.143 0.000 1.050 108 V HN 1.825 nan 8.190 nan 0.000 0.433 109 A N 2.214 124.940 122.820 -0.157 0.000 2.555 109 A HA 0.813 5.133 4.320 0.000 0.000 0.297 109 A C -1.835 175.720 177.584 -0.048 0.000 1.060 109 A CA -0.417 51.553 52.037 -0.111 0.000 0.710 109 A CB 1.931 20.844 19.000 -0.145 0.000 1.282 109 A HN 0.796 nan 8.150 nan 0.000 0.399 110 V N 2.410 122.313 119.914 -0.019 0.000 2.443 110 V HA 0.583 4.704 4.120 0.000 0.000 0.293 110 V C -0.694 175.411 176.094 0.018 0.000 1.021 110 V CA -0.506 61.796 62.300 0.003 0.000 0.848 110 V CB 1.559 33.379 31.823 -0.006 0.000 0.998 110 V HN 0.770 nan 8.190 nan 0.000 0.424 111 V N 3.920 123.853 119.914 0.032 0.000 2.483 111 V HA 0.732 4.852 4.120 0.000 0.000 0.297 111 V C 0.618 176.666 176.094 -0.076 0.000 1.027 111 V CA -0.395 61.920 62.300 0.025 0.000 0.855 111 V CB 1.938 33.831 31.823 0.118 0.000 0.995 111 V HN 0.904 nan 8.190 nan 0.000 0.424 112 G N 4.897 113.632 108.800 -0.107 0.000 2.400 112 G HA2 0.654 4.614 3.960 0.000 0.000 0.301 112 G HA3 0.654 4.614 3.960 0.000 0.000 0.301 112 G C -0.725 174.052 174.900 -0.206 0.000 1.154 112 G CA -0.457 44.543 45.100 -0.167 0.000 0.852 112 G HN 0.464 nan 8.290 nan 0.000 0.511 113 I N 1.571 121.998 120.570 -0.238 0.000 2.382 113 I HA 0.275 4.445 4.170 0.000 0.000 0.285 113 I C 0.170 176.193 176.117 -0.156 0.000 1.007 113 I CA -0.759 60.418 61.300 -0.206 0.000 1.142 113 I CB 0.954 38.799 38.000 -0.259 0.000 1.289 113 I HN 0.374 nan 8.210 nan 0.000 0.453 114 S N 7.794 123.408 115.700 -0.143 0.000 2.433 114 S HA 0.722 5.192 4.470 0.000 0.000 0.310 114 S C -0.013 174.572 174.600 -0.025 0.000 1.097 114 S CA -0.203 57.944 58.200 -0.087 0.000 1.103 114 S CB 0.797 63.932 63.200 -0.109 0.000 0.992 114 S HN 0.703 nan 8.310 nan 0.000 0.469 118 H N 0.163 119.268 119.070 0.059 0.000 3.140 118 H HA 0.098 4.654 4.556 0.000 0.000 0.316 118 H C 1.362 176.751 175.328 0.102 0.000 0.986 118 H CA 1.352 57.468 56.048 0.114 0.000 1.397 118 H CB 0.948 30.849 29.762 0.230 0.000 1.377 118 H HN 0.531 nan 8.280 nan 0.000 0.585 119 S N 3.041 118.497 115.700 -0.407 0.000 2.540 119 S HA 0.302 4.772 4.470 0.000 0.000 0.218 119 S C 1.037 175.620 174.600 -0.029 0.000 0.977 119 S CA 0.202 58.323 58.200 -0.131 0.000 0.918 119 S CB 0.488 63.673 63.200 -0.025 0.000 0.806 119 S HN 1.144 nan 8.310 nan 0.000 0.496 120 G N 1.404 109.962 108.800 -0.403 0.000 2.632 120 G HA2 0.162 4.122 3.960 0.000 0.000 0.224 120 G HA3 0.162 4.122 3.960 0.000 0.000 0.224 120 G C -0.020 175.056 174.900 0.293 0.000 1.341 120 G CA -0.512 44.652 45.100 0.106 0.000 0.880 120 G HN 1.429 nan 8.290 nan 0.000 0.566 121 A N 0.161 123.168 122.820 0.311 0.000 2.473 121 A HA 0.510 4.830 4.320 0.000 0.000 0.282 121 A C 1.803 179.413 177.584 0.044 0.000 1.163 121 A CA 0.611 52.720 52.037 0.120 0.000 0.827 121 A CB -0.729 18.346 19.000 0.125 0.000 1.098 121 A HN 1.897 nan 8.150 nan 0.000 0.515 122 I N 0.890 121.532 120.570 0.120 0.000 3.241 122 I HA -0.142 4.028 4.170 0.000 0.000 0.280 122 I C 1.448 177.607 176.117 0.070 0.000 1.320 122 I CA 1.307 62.741 61.300 0.224 0.000 1.413 122 I CB -0.468 37.743 38.000 0.352 0.000 1.060 122 I HN 0.459 nan 8.210 nan 0.000 0.500 123 S N 0.671 116.381 115.700 0.016 0.000 2.423 123 S HA -0.214 4.256 4.470 0.000 0.000 0.231 123 S C 1.814 176.318 174.600 -0.161 0.000 1.014 123 S CA 1.051 59.266 58.200 0.026 0.000 0.965 123 S CB -0.796 62.495 63.200 0.152 0.000 0.785 123 S HN 0.719 nan 8.310 nan 0.000 0.495 124 Y N 2.197 122.131 120.300 -0.609 0.000 2.165 124 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 124 Y C 1.689 177.122 175.900 -0.778 0.000 1.155 124 Y CA 1.449 58.872 58.100 -1.130 0.000 1.164 124 Y CB -0.592 37.023 38.460 -1.409 0.000 0.978 124 Y HN 0.232 nan 8.280 nan 0.000 0.513 125 F N -0.542 119.331 119.950 -0.128 0.000 2.186 125 F HA -0.185 4.342 4.527 0.000 0.000 0.299 125 F C 2.475 178.110 175.800 -0.275 0.000 1.090 125 F CA 1.371 59.255 58.000 -0.194 0.000 1.307 125 F CB -0.988 37.951 39.000 -0.102 0.000 1.019 125 F HN 0.036 nan 8.300 nan 0.000 0.489 126 V N -1.575 118.299 119.914 -0.067 0.000 2.548 126 V HA -0.193 3.927 4.120 0.000 0.000 0.249 126 V C 2.197 178.189 176.094 -0.170 0.000 1.055 126 V CA 1.596 63.841 62.300 -0.092 0.000 1.065 126 V CB -0.878 30.927 31.823 -0.030 0.000 0.681 126 V HN 0.435 nan 8.190 nan 0.000 0.462 127 Q N 0.604 120.261 119.800 -0.239 0.000 2.170 127 Q HA -0.270 4.070 4.340 0.000 0.000 0.203 127 Q C 2.244 178.060 176.000 -0.306 0.000 0.976 127 Q CA 2.234 57.887 55.803 -0.250 0.000 0.858 127 Q CB -0.252 28.325 28.738 -0.269 0.000 0.907 127 Q HN 0.821 nan 8.270 nan 0.000 0.433 128 Q N -0.393 119.169 119.800 -0.397 0.000 2.020 128 Q HA -0.140 4.201 4.340 0.000 0.000 0.202 128 Q C 2.046 177.927 176.000 -0.199 0.000 0.982 128 Q CA 1.772 57.384 55.803 -0.319 0.000 0.838 128 Q CB -0.144 28.427 28.738 -0.277 0.000 0.899 128 Q HN 0.518 nan 8.270 nan 0.000 0.423 129 A N 0.456 123.185 122.820 -0.152 0.000 1.933 129 A HA -0.106 4.215 4.320 0.000 0.000 0.218 129 A C 2.158 179.673 177.584 -0.115 0.000 1.175 129 A CA 1.582 53.571 52.037 -0.079 0.000 0.628 129 A CB -0.631 18.358 19.000 -0.019 0.000 0.814 129 A HN 0.452 nan 8.150 nan 0.000 0.444 130 A N -0.407 122.331 122.820 -0.136 0.000 1.968 130 A HA -0.068 4.252 4.320 0.000 0.000 0.217 130 A C 2.174 179.664 177.584 -0.158 0.000 1.169 130 A CA 1.104 53.065 52.037 -0.128 0.000 0.638 130 A CB -0.398 18.532 19.000 -0.118 0.000 0.812 130 A HN 0.520 nan 8.150 nan 0.000 0.446 131 R N -0.418 119.979 120.500 -0.172 0.000 2.120 131 R HA -0.081 4.259 4.340 0.000 0.000 0.234 131 R C 1.967 178.135 176.300 -0.220 0.000 1.123 131 R CA 1.097 57.097 56.100 -0.166 0.000 0.975 131 R CB -0.352 29.852 30.300 -0.159 0.000 0.866 131 R HN 0.473 nan 8.270 nan 0.000 0.446 132 A N 0.120 122.761 122.820 -0.299 0.000 2.259 132 A HA 0.199 4.519 4.320 0.000 0.000 0.208 132 A C 1.301 178.402 177.584 -0.805 0.000 1.201 132 A CA 0.717 52.453 52.037 -0.501 0.000 0.824 132 A CB -0.159 18.538 19.000 -0.504 0.000 0.838 132 A HN 0.451 nan 8.150 nan 0.000 0.485 133 G N -1.759 106.762 108.800 -0.465 0.000 2.143 133 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 133 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 133 G C 0.024 174.843 174.900 -0.135 0.000 0.991 133 G CA 0.457 45.364 45.100 -0.321 0.000 0.689 133 G HN 0.478 nan 8.290 nan 0.000 0.522 134 F N -1.008 118.876 119.950 -0.111 0.000 2.594 134 F HA 0.702 5.229 4.527 0.000 0.000 0.335 134 F C 0.933 176.635 175.800 -0.162 0.000 1.058 134 F CA -1.669 56.241 58.000 -0.149 0.000 0.981 134 F CB 1.346 40.267 39.000 -0.132 0.000 1.289 134 F HN -0.134 nan 8.300 nan 0.000 0.490 135 I N 0.968 121.550 120.570 0.019 0.000 2.395 135 I HA 0.389 4.559 4.170 0.000 0.000 0.289 135 I C 0.311 176.379 176.117 -0.081 0.000 1.023 135 I CA 0.116 61.366 61.300 -0.083 0.000 1.350 135 I CB 1.002 38.972 38.000 -0.049 0.000 1.409 135 I HN 0.576 nan 8.210 nan 0.000 0.507 136 G N 7.071 115.768 108.800 -0.173 0.000 2.566 136 G HA2 0.772 4.732 3.960 0.000 0.000 0.311 136 G HA3 0.772 4.732 3.960 0.000 0.000 0.311 136 G C -0.983 173.915 174.900 -0.004 0.000 1.322 136 G CA -0.386 44.667 45.100 -0.077 0.000 0.969 136 G HN 0.446 nan 8.290 nan 0.000 0.490 137 I N 0.771 121.406 120.570 0.107 0.000 2.730 137 I HA 0.671 4.841 4.170 0.000 0.000 0.298 137 I C -0.068 176.160 176.117 0.185 0.000 1.089 137 I CA -0.711 60.713 61.300 0.207 0.000 1.041 137 I CB 2.502 40.634 38.000 0.221 0.000 1.235 137 I HN 0.573 nan 8.210 nan 0.000 0.423 141 Q N 1.346 121.168 119.800 0.037 0.000 2.382 141 Q HA 0.690 5.030 4.340 0.000 0.000 0.229 141 Q C 0.090 176.131 176.000 0.068 0.000 1.006 141 Q CA 0.071 55.908 55.803 0.058 0.000 0.916 141 Q CB 1.242 30.016 28.738 0.060 0.000 1.235 141 Q HN 0.886 nan 8.270 nan 0.000 0.512 142 S N -0.428 115.310 115.700 0.064 0.000 2.625 142 S HA 0.218 4.688 4.470 0.000 0.000 0.271 142 S C -1.783 172.820 174.600 0.006 0.000 1.161 142 S CA -0.986 57.246 58.200 0.054 0.000 0.820 142 S CB 1.026 64.267 63.200 0.069 0.000 1.137 142 S HN 0.543 nan 8.310 nan 0.000 0.470 143 D N 3.380 123.759 120.400 -0.037 0.000 2.520 143 D HA 0.229 4.869 4.640 0.000 0.000 0.243 143 D C -2.015 174.217 176.300 -0.114 0.000 1.160 143 D CA -0.201 53.744 54.000 -0.092 0.000 0.877 143 D CB -0.183 40.532 40.800 -0.142 0.000 1.150 143 D HN 0.252 nan 8.370 nan 0.000 0.494 147 V N 1.395 121.307 119.914 -0.003 0.000 2.785 147 V HA 0.683 4.803 4.120 0.000 0.000 0.300 147 V C -2.159 173.893 176.094 -0.071 0.000 1.062 147 V CA -1.972 60.318 62.300 -0.017 0.000 1.029 147 V CB 0.714 32.526 31.823 -0.018 0.000 1.024 147 V HN 0.719 nan 8.190 nan 0.000 0.477 148 P HA 0.139 nan 4.420 nan 0.000 0.271 148 P C -0.528 176.508 177.300 -0.440 0.000 1.233 148 P CA -0.266 62.521 63.100 -0.522 0.000 0.789 148 P CB 0.176 31.601 31.700 -0.459 0.000 0.951 149 F N 1.461 120.946 119.950 -0.774 0.000 2.578 149 F HA 0.308 4.835 4.527 0.000 0.000 0.376 149 F C 1.416 177.128 175.800 -0.147 0.000 1.085 149 F CA 1.108 58.955 58.000 -0.255 0.000 1.260 149 F CB -0.751 38.238 39.000 -0.017 0.000 1.095 149 F HN 0.626 nan 8.300 nan 0.000 0.573 150 G N 3.632 111.912 108.800 -0.868 0.000 2.168 150 G HA2 -0.144 3.816 3.960 0.000 0.000 0.257 150 G HA3 -0.144 3.816 3.960 0.000 0.000 0.257 150 G C 0.309 175.024 174.900 -0.309 0.000 0.997 150 G CA 0.211 44.915 45.100 -0.660 0.000 0.708 150 G HN 1.365 nan 8.290 nan 0.000 0.520 151 G N -2.515 106.150 108.800 -0.225 0.000 2.932 151 G HA2 0.829 4.789 3.960 0.000 0.000 0.283 151 G HA3 0.829 4.789 3.960 0.000 0.000 0.283 151 G C 0.400 175.260 174.900 -0.067 0.000 1.336 151 G CA 0.412 45.435 45.100 -0.129 0.000 1.056 151 G HN 1.404 nan 8.290 nan 0.000 0.522 152 A N -1.015 121.793 122.820 -0.021 0.000 2.671 152 A HA 0.482 4.802 4.320 0.000 0.000 0.265 152 A C 0.322 177.963 177.584 0.095 0.000 1.148 152 A CA -0.024 52.033 52.037 0.033 0.000 0.977 152 A CB 0.344 19.353 19.000 0.016 0.000 1.242 152 A HN 0.487 nan 8.150 nan 0.000 0.591 153 E N 0.526 120.770 120.200 0.073 0.000 2.221 153 E HA 0.517 4.867 4.350 0.000 0.000 0.268 153 E C -0.458 176.191 176.600 0.082 0.000 0.933 153 E CA -0.893 55.580 56.400 0.122 0.000 0.809 153 E CB 2.200 31.946 29.700 0.077 0.000 1.190 153 E HN 0.525 nan 8.360 nan 0.000 0.406 154 I N -0.539 120.066 120.570 0.059 0.000 2.581 154 I HA 0.248 4.418 4.170 0.000 0.000 0.288 154 I C -0.562 175.574 176.117 0.031 0.000 1.047 154 I CA -0.115 61.167 61.300 -0.029 0.000 1.374 154 I CB 0.615 38.516 38.000 -0.165 0.000 1.423 154 I HN 0.716 nan 8.210 nan 0.000 0.549 155 Y N 4.345 124.569 120.300 -0.127 0.000 3.284 155 Y HA 0.351 4.901 4.550 0.000 0.000 0.165 155 Y C -0.087 175.692 175.900 -0.201 0.000 0.881 155 Y CA -0.152 57.822 58.100 -0.211 0.000 1.837 155 Y CB 0.106 38.381 38.460 -0.307 0.000 1.398 155 Y HN 0.511 nan 8.280 nan 0.000 0.336 156 Y N 0.858 121.279 120.300 0.201 0.000 2.295 156 Y HA 0.450 5.000 4.550 0.000 0.000 0.331 156 Y C 1.032 176.943 175.900 0.019 0.000 1.311 156 Y CA -0.185 57.983 58.100 0.112 0.000 1.430 156 Y CB 0.366 38.974 38.460 0.246 0.000 1.339 156 Y HN 0.241 nan 8.280 nan 0.000 0.552 157 G N -0.853 108.083 108.800 0.226 0.000 2.557 157 G HA2 0.296 4.257 3.960 0.000 0.000 0.302 157 G HA3 0.296 4.257 3.960 0.000 0.000 0.302 157 G C 0.358 175.316 174.900 0.096 0.000 1.311 157 G CA -0.354 44.801 45.100 0.092 0.000 1.030 157 G HN 0.641 nan 8.290 nan 0.000 0.509 158 T N -1.942 112.646 114.554 0.057 0.000 3.361 158 T HA 0.027 4.377 4.350 0.000 0.000 0.251 158 T C 0.638 175.374 174.700 0.060 0.000 1.131 158 T CA -0.135 62.002 62.100 0.060 0.000 1.001 158 T CB -1.192 67.708 68.868 0.053 0.000 1.003 158 T HN 0.588 nan 8.240 nan 0.000 0.558 159 N N 3.505 122.243 118.700 0.062 0.000 1.437 159 N HA -0.087 4.653 4.740 0.000 0.000 0.365 159 N C -2.730 172.802 175.510 0.036 0.000 1.215 159 N CA -0.554 52.526 53.050 0.049 0.000 0.804 159 N CB 0.122 38.625 38.487 0.026 0.000 1.029 159 N HN 0.430 nan 8.380 nan 0.000 0.526 160 P HA 0.324 nan 4.420 nan 0.000 0.278 160 P C -0.809 176.503 177.300 0.021 0.000 1.258 160 P CA -0.581 62.534 63.100 0.025 0.000 0.811 160 P CB 0.951 32.680 31.700 0.048 0.000 1.063 161 L N 0.320 121.537 121.223 -0.009 0.000 2.455 161 L HA 0.835 5.175 4.340 0.000 0.000 0.264 161 L C -1.562 175.291 176.870 -0.029 0.000 0.968 161 L CA -0.766 54.081 54.840 0.011 0.000 0.827 161 L CB 1.485 43.552 42.059 0.013 0.000 1.317 161 L HN 0.555 nan 8.230 nan 0.000 0.407 162 A N 3.576 126.431 122.820 0.058 0.000 2.532 162 A HA 0.941 5.261 4.320 0.000 0.000 0.290 162 A C -1.802 175.934 177.584 0.253 0.000 1.143 162 A CA -0.474 51.602 52.037 0.065 0.000 0.728 162 A CB 1.476 20.512 19.000 0.060 0.000 1.317 162 A HN 0.988 nan 8.150 nan 0.000 0.414 163 F N -0.561 119.443 119.950 0.089 0.000 2.650 163 F HA 0.679 5.206 4.527 0.000 0.000 0.310 163 F C -0.647 175.238 175.800 0.142 0.000 1.112 163 F CA 0.292 58.379 58.000 0.143 0.000 0.986 163 F CB 1.521 40.666 39.000 0.242 0.000 1.285 163 F HN 1.257 nan 8.300 nan 0.000 0.440 164 A N 3.378 125.830 122.820 -0.614 0.000 2.594 164 A HA 0.993 5.313 4.320 0.000 0.000 0.295 164 A C -1.954 175.230 177.584 -0.665 0.000 1.071 164 A CA -0.198 51.555 52.037 -0.473 0.000 0.685 164 A CB 1.444 20.338 19.000 -0.178 0.000 1.285 164 A HN 1.909 nan 8.150 nan 0.000 0.405 165 A N 1.948 124.541 122.820 -0.378 0.000 2.520 165 A HA 0.928 5.248 4.320 0.000 0.000 0.298 165 A C -3.227 174.348 177.584 -0.015 0.000 1.051 165 A CA -1.586 50.363 52.037 -0.147 0.000 0.690 165 A CB 1.766 20.757 19.000 -0.014 0.000 1.281 165 A HN 0.579 nan 8.150 nan 0.000 0.402 166 P HA 0.383 nan 4.420 nan 0.000 0.280 166 P C 0.234 177.571 177.300 0.062 0.000 1.244 166 P CA 0.380 63.510 63.100 0.049 0.000 0.784 166 P CB 1.704 33.430 31.700 0.043 0.000 0.913 167 G N 2.781 111.569 108.800 -0.020 0.000 2.857 167 G HA2 0.309 4.269 3.960 0.000 0.000 0.217 167 G HA3 0.309 4.269 3.960 0.000 0.000 0.217 167 G C -0.605 174.275 174.900 -0.034 0.000 1.357 167 G CA -0.663 44.404 45.100 -0.055 0.000 1.033 167 G HN 0.459 nan 8.290 nan 0.000 0.571 168 E N -0.531 119.640 120.200 -0.049 0.000 2.390 168 E HA 0.405 4.755 4.350 0.000 0.000 0.261 168 E C 1.042 177.621 176.600 -0.033 0.000 1.076 168 E CA 0.684 57.062 56.400 -0.036 0.000 0.905 168 E CB 0.840 30.517 29.700 -0.039 0.000 0.984 168 E HN 0.947 nan 8.360 nan 0.000 0.427 169 G N 2.990 111.773 108.800 -0.028 0.000 2.561 169 G HA2 -0.366 3.594 3.960 0.000 0.000 0.289 169 G HA3 -0.366 3.594 3.960 0.000 0.000 0.289 169 G C 0.346 175.227 174.900 -0.031 0.000 1.169 169 G CA 0.480 45.564 45.100 -0.027 0.000 0.980 169 G HN 0.792 nan 8.290 nan 0.000 0.550 170 D N 1.471 121.854 120.400 -0.028 0.000 2.363 170 D HA 0.173 4.813 4.640 0.000 0.000 0.214 170 D C 0.668 176.952 176.300 -0.028 0.000 1.093 170 D CA 0.465 54.447 54.000 -0.030 0.000 0.837 170 D CB -0.198 40.587 40.800 -0.023 0.000 0.948 170 D HN 0.722 nan 8.370 nan 0.000 0.507 171 E N 0.479 120.660 120.200 -0.031 0.000 2.413 171 E HA 0.322 4.672 4.350 0.000 0.000 0.263 171 E C -0.084 176.489 176.600 -0.045 0.000 1.015 171 E CA 0.321 56.700 56.400 -0.036 0.000 0.916 171 E CB 1.300 30.964 29.700 -0.061 0.000 0.947 171 E HN 0.252 nan 8.360 nan 0.000 0.440 172 I N 2.869 123.418 120.570 -0.034 0.000 2.656 172 I HA 0.112 4.282 4.170 0.000 0.000 0.292 172 I C -1.327 174.781 176.117 -0.015 0.000 1.144 172 I CA -1.026 60.255 61.300 -0.033 0.000 1.038 172 I CB 1.790 39.777 38.000 -0.022 0.000 1.244 172 I HN 0.264 nan 8.210 nan 0.000 0.420 173 L N 6.169 127.372 121.223 -0.033 0.000 2.264 173 L HA 0.526 4.866 4.340 0.000 0.000 0.287 173 L C -0.493 176.437 176.870 0.100 0.000 1.039 173 L CA 0.215 55.070 54.840 0.024 0.000 0.829 173 L CB 0.617 42.652 42.059 -0.040 0.000 1.211 173 L HN 0.524 nan 8.230 nan 0.000 0.427 174 T N 5.952 120.611 114.554 0.175 0.000 2.770 174 T HA 0.435 4.786 4.350 0.000 0.000 0.283 174 T C -0.891 174.001 174.700 0.320 0.000 0.988 174 T CA -0.193 62.020 62.100 0.188 0.000 0.957 174 T CB 0.821 69.767 68.868 0.130 0.000 0.930 174 T HN 0.340 nan 8.240 nan 0.000 0.443 175 F N 3.305 123.373 119.950 0.196 0.000 2.493 175 F HA 0.701 5.228 4.527 0.000 0.000 0.329 175 F C -0.711 175.181 175.800 0.154 0.000 1.126 175 F CA -1.252 56.861 58.000 0.189 0.000 0.937 175 F CB 1.403 40.550 39.000 0.245 0.000 1.146 175 F HN 0.448 nan 8.300 nan 0.000 0.442 179 T N -0.940 113.626 114.554 0.021 0.000 3.107 179 T HA 0.296 4.646 4.350 0.000 0.000 0.249 179 T C 0.846 175.577 174.700 0.052 0.000 1.096 179 T CA 1.128 63.251 62.100 0.038 0.000 1.012 179 T CB -0.822 68.072 68.868 0.043 0.000 0.977 179 T HN 1.425 nan 8.240 nan 0.000 0.527 180 T N -0.855 113.722 114.554 0.039 0.000 2.944 180 T HA 0.543 4.893 4.350 0.000 0.000 0.284 180 T C 1.435 176.139 174.700 0.008 0.000 1.010 180 T CA -0.766 61.358 62.100 0.039 0.000 1.025 180 T CB 1.689 70.578 68.868 0.035 0.000 1.079 180 T HN -0.135 nan 8.240 nan 0.000 0.516 181 V N 0.088 120.009 119.914 0.012 0.000 2.407 181 V HA 0.002 4.122 4.120 0.000 0.000 0.248 181 V C 1.019 177.017 176.094 -0.161 0.000 1.055 181 V CA 1.628 63.919 62.300 -0.015 0.000 1.049 181 V CB -1.021 30.840 31.823 0.063 0.000 0.662 181 V HN 0.955 nan 8.190 nan 0.000 0.455 182 Q N -1.943 117.707 119.800 -0.250 0.000 2.565 182 Q HA 0.703 5.043 4.340 0.000 0.000 0.294 182 Q C -0.989 174.850 176.000 -0.269 0.000 1.005 182 Q CA -0.009 55.509 55.803 -0.475 0.000 0.771 182 Q CB 1.946 29.919 28.738 -1.275 0.000 1.486 182 Q HN 0.277 nan 8.270 nan 0.000 0.422 183 A N 1.202 123.862 122.820 -0.266 0.000 2.304 183 A HA 0.268 4.588 4.320 0.000 0.000 0.301 183 A C 0.225 177.808 177.584 -0.001 0.000 1.132 183 A CA -0.417 51.579 52.037 -0.070 0.000 0.819 183 A CB 0.065 19.044 19.000 -0.034 0.000 1.094 183 A HN 0.965 nan 8.150 nan 0.000 0.492 184 W N 2.421 123.667 121.300 -0.091 0.000 2.350 184 W HA -0.152 4.508 4.660 0.000 0.000 0.289 184 W C 1.530 178.019 176.519 -0.050 0.000 1.215 184 W CA 1.664 58.974 57.345 -0.058 0.000 1.236 184 W CB -0.049 29.382 29.460 -0.049 0.000 1.130 184 W HN 0.863 nan 8.180 nan 0.000 0.541 185 G N 0.985 109.762 108.800 -0.038 0.000 2.450 185 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 185 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 185 G C 1.565 176.365 174.900 -0.166 0.000 1.130 185 G CA 0.735 45.759 45.100 -0.126 0.000 0.760 185 G HN 0.103 nan 8.290 nan 0.000 0.557 186 K N 0.191 120.503 120.400 -0.147 0.000 2.217 186 K HA 0.074 4.394 4.320 0.000 0.000 0.202 186 K C 2.522 179.122 176.600 -0.000 0.000 1.051 186 K CA 0.438 56.692 56.287 -0.055 0.000 0.952 186 K CB -0.312 32.079 32.500 -0.182 0.000 0.736 186 K HN 0.313 nan 8.250 nan 0.000 0.453 187 V N 1.584 121.384 119.914 -0.190 0.000 2.591 187 V HA -0.138 3.982 4.120 0.000 0.000 0.249 187 V C 2.286 178.071 176.094 -0.515 0.000 1.053 187 V CA 1.105 63.214 62.300 -0.319 0.000 1.068 187 V CB -0.357 31.117 31.823 -0.581 0.000 0.689 187 V HN 0.164 nan 8.190 nan 0.000 0.462 188 L N -0.337 120.525 121.223 -0.602 0.000 2.109 188 L HA -0.110 4.230 4.340 0.000 0.000 0.207 188 L C 2.340 179.046 176.870 -0.274 0.000 1.086 188 L CA 1.220 55.782 54.840 -0.465 0.000 0.760 188 L CB -0.642 41.175 42.059 -0.402 0.000 0.910 188 L HN 0.329 nan 8.230 nan 0.000 0.437 189 D N 0.591 120.875 120.400 -0.195 0.000 2.084 189 D HA -0.172 4.468 4.640 0.000 0.000 0.194 189 D C 2.274 178.504 176.300 -0.117 0.000 0.990 189 D CA 1.589 55.522 54.000 -0.112 0.000 0.826 189 D CB -0.206 40.563 40.800 -0.052 0.000 0.971 189 D HN 0.268 nan 8.370 nan 0.000 0.453 190 A N 1.294 124.041 122.820 -0.121 0.000 1.927 190 A HA -0.266 4.054 4.320 0.000 0.000 0.220 190 A C 2.200 179.637 177.584 -0.245 0.000 1.185 190 A CA 1.717 53.668 52.037 -0.143 0.000 0.639 190 A CB -0.573 18.342 19.000 -0.141 0.000 0.820 190 A HN 0.140 nan 8.150 nan 0.000 0.451 191 R N -0.173 120.091 120.500 -0.394 0.000 2.073 191 R HA -0.127 4.213 4.340 0.000 0.000 0.234 191 R C 2.720 178.889 176.300 -0.219 0.000 1.134 191 R CA 1.848 57.564 56.100 -0.639 0.000 0.952 191 R CB -0.413 29.487 30.300 -0.666 0.000 0.850 191 R HN 0.757 nan 8.270 nan 0.000 0.433 192 S N 0.572 116.201 115.700 -0.119 0.000 2.406 192 S HA -0.083 4.387 4.470 0.000 0.000 0.228 192 S C 1.641 176.252 174.600 0.018 0.000 1.020 192 S CA 0.654 58.847 58.200 -0.012 0.000 0.965 192 S CB -0.126 63.056 63.200 -0.032 0.000 0.798 192 S HN 0.251 nan 8.310 nan 0.000 0.488 193 R N 1.850 122.341 120.500 -0.014 0.000 2.404 193 R HA 0.240 4.580 4.340 0.000 0.000 0.236 193 R C 0.401 176.720 176.300 0.032 0.000 1.044 193 R CA -0.009 56.094 56.100 0.004 0.000 1.133 193 R CB -0.764 29.528 30.300 -0.014 0.000 1.142 193 R HN 0.553 nan 8.270 nan 0.000 0.512 197 I N -0.601 119.790 120.570 -0.299 0.000 2.934 197 I HA 0.766 4.936 4.170 0.000 0.000 0.306 197 I C -2.936 172.827 176.117 -0.589 0.000 1.110 197 I CA -2.974 57.971 61.300 -0.592 0.000 1.019 197 I CB 1.919 39.535 38.000 -0.641 0.000 1.227 197 I HN 0.354 nan 8.210 nan 0.000 0.434 198 P HA 0.016 nan 4.420 nan 0.000 0.266 198 P C -0.213 176.892 177.300 -0.325 0.000 1.195 198 P CA 0.059 62.822 63.100 -0.560 0.000 0.768 198 P CB 0.368 31.688 31.700 -0.634 0.000 0.838 199 D N 1.053 121.369 120.400 -0.141 0.000 2.368 199 D HA -0.086 4.554 4.640 0.000 0.000 0.250 199 D C 0.526 176.850 176.300 0.040 0.000 1.142 199 D CA 0.696 54.673 54.000 -0.038 0.000 0.925 199 D CB -0.510 40.281 40.800 -0.016 0.000 0.896 199 D HN 0.422 nan 8.370 nan 0.000 0.525 200 T N -5.637 108.968 114.554 0.084 0.000 2.975 200 T HA 0.053 4.403 4.350 0.000 0.000 0.261 200 T C 1.219 176.120 174.700 0.335 0.000 0.984 200 T CA -0.481 61.736 62.100 0.195 0.000 0.911 200 T CB -0.348 68.641 68.868 0.201 0.000 1.127 200 T HN 0.009 nan 8.240 nan 0.000 0.514 201 W N 3.330 124.661 121.300 0.053 0.000 2.423 201 W HA 0.666 5.326 4.660 0.000 0.000 0.321 201 W C 1.405 177.971 176.519 0.079 0.000 1.180 201 W CA 0.298 57.679 57.345 0.061 0.000 1.322 201 W CB -0.966 28.518 29.460 0.040 0.000 1.174 201 W HN 0.460 nan 8.180 nan 0.000 0.470 202 A N -0.621 122.416 122.820 0.362 0.000 2.435 202 A HA 0.700 5.020 4.320 0.000 0.000 0.296 202 A C -1.232 176.462 177.584 0.183 0.000 1.147 202 A CA -0.548 51.645 52.037 0.260 0.000 0.775 202 A CB 1.533 20.711 19.000 0.295 0.000 1.340 202 A HN -0.135 nan 8.150 nan 0.000 0.427 203 V N 0.828 120.845 119.914 0.171 0.000 2.919 203 V HA 0.464 4.584 4.120 0.000 0.000 0.316 203 V C -0.539 175.660 176.094 0.174 0.000 1.077 203 V CA -0.262 62.123 62.300 0.141 0.000 0.977 203 V CB 2.046 33.936 31.823 0.112 0.000 1.039 203 V HN 1.174 nan 8.190 nan 0.000 0.441 204 D N 2.104 122.595 120.400 0.152 0.000 2.511 204 D HA 0.183 4.823 4.640 0.000 0.000 0.276 204 D C 1.017 177.425 176.300 0.180 0.000 1.220 204 D CA -0.291 53.809 54.000 0.168 0.000 1.077 204 D CB 0.442 41.305 40.800 0.105 0.000 1.126 204 D HN 0.542 nan 8.370 nan 0.000 0.583 205 K N -0.556 119.887 120.400 0.073 0.000 2.211 205 K HA -0.150 4.170 4.320 0.000 0.000 0.204 205 K C 0.748 177.333 176.600 -0.025 0.000 1.047 205 K CA 1.410 57.636 56.287 -0.103 0.000 0.935 205 K CB -0.659 31.728 32.500 -0.188 0.000 0.728 205 K HN 0.343 nan 8.250 nan 0.000 0.452 206 N N 0.231 118.939 118.700 0.013 0.000 2.270 206 N HA 0.100 4.840 4.740 0.000 0.000 0.198 206 N C -0.003 175.520 175.510 0.022 0.000 1.117 206 N CA 0.245 53.300 53.050 0.009 0.000 0.845 206 N CB 1.089 39.577 38.487 0.001 0.000 0.980 206 N HN 0.442 nan 8.380 nan 0.000 0.486 207 G N 0.501 109.334 108.800 0.055 0.000 2.171 207 G HA2 -0.223 3.737 3.960 0.000 0.000 0.238 207 G HA3 -0.223 3.737 3.960 0.000 0.000 0.238 207 G C -0.423 174.493 174.900 0.026 0.000 1.039 207 G CA -0.193 44.931 45.100 0.041 0.000 0.759 207 G HN 0.146 nan 8.290 nan 0.000 0.501 208 V N 1.575 121.515 119.914 0.043 0.000 2.555 208 V HA 0.614 4.734 4.120 0.000 0.000 0.302 208 V C -1.640 174.489 176.094 0.058 0.000 1.038 208 V CA -1.816 60.507 62.300 0.038 0.000 0.887 208 V CB 2.271 34.111 31.823 0.029 0.000 0.991 208 V HN 0.216 nan 8.190 nan 0.000 0.434 209 P HA 0.216 nan 4.420 nan 0.000 0.271 209 P C -0.498 176.835 177.300 0.054 0.000 1.216 209 P CA 0.181 63.322 63.100 0.070 0.000 0.771 209 P CB 0.736 32.478 31.700 0.070 0.000 0.864 210 T N -1.611 112.977 114.554 0.058 0.000 2.916 210 T HA 0.470 4.820 4.350 0.000 0.000 0.292 210 T C 1.001 175.704 174.700 0.005 0.000 1.055 210 T CA -0.558 61.564 62.100 0.037 0.000 1.009 210 T CB 1.153 70.054 68.868 0.055 0.000 1.118 210 T HN 0.395 nan 8.240 nan 0.000 0.497 211 T N -2.662 111.882 114.554 -0.017 0.000 3.069 211 T HA 0.188 4.538 4.350 0.000 0.000 0.252 211 T C 0.120 174.789 174.700 -0.052 0.000 1.053 211 T CA -0.088 61.972 62.100 -0.066 0.000 0.964 211 T CB -0.120 68.708 68.868 -0.067 0.000 1.005 211 T HN 0.642 nan 8.240 nan 0.000 0.532 212 D N 2.764 123.166 120.400 0.003 0.000 2.329 212 D HA 0.265 4.905 4.640 0.000 0.000 0.232 212 D C -1.395 174.920 176.300 0.025 0.000 1.088 212 D CA -2.709 51.319 54.000 0.048 0.000 0.835 212 D CB 2.167 43.032 40.800 0.108 0.000 1.078 212 D HN -0.036 nan 8.370 nan 0.000 0.495 213 P HA -0.130 nan 4.420 nan 0.000 0.220 213 P C 1.319 178.468 177.300 -0.252 0.000 1.148 213 P CA 0.797 63.766 63.100 -0.218 0.000 0.803 213 P CB 0.065 31.535 31.700 -0.383 0.000 0.782 214 F N 1.166 121.115 119.950 -0.002 0.000 2.206 214 F HA 0.032 4.559 4.527 0.000 0.000 0.298 214 F C 2.641 178.472 175.800 0.053 0.000 1.090 214 F CA 1.123 59.133 58.000 0.018 0.000 1.323 214 F CB -1.214 37.791 39.000 0.008 0.000 1.028 214 F HN -0.082 nan 8.300 nan 0.000 0.492 215 A N -0.028 122.923 122.820 0.218 0.000 2.235 215 A HA 0.170 4.491 4.320 0.000 0.000 0.208 215 A C 0.785 178.468 177.584 0.166 0.000 1.172 215 A CA 0.125 52.260 52.037 0.163 0.000 0.786 215 A CB -0.904 18.170 19.000 0.123 0.000 0.804 215 A HN 0.030 nan 8.150 nan 0.000 0.479 216 V N 0.226 120.239 119.914 0.164 0.000 2.614 216 V HA 0.114 4.234 4.120 0.000 0.000 0.291 216 V C 1.198 177.502 176.094 0.349 0.000 1.049 216 V CA 0.782 63.217 62.300 0.226 0.000 1.038 216 V CB 0.933 32.871 31.823 0.192 0.000 0.980 216 V HN 0.739 nan 8.190 nan 0.000 0.481 217 H N 2.949 122.150 119.070 0.218 0.000 2.927 217 H HA 0.670 5.226 4.556 0.000 0.000 0.255 217 H C 0.191 175.583 175.328 0.107 0.000 0.974 217 H CA 0.742 56.889 56.048 0.165 0.000 1.199 217 H CB 0.760 30.576 29.762 0.089 0.000 1.447 217 H HN 0.769 nan 8.280 nan 0.000 0.467 218 A N 0.347 123.164 122.820 -0.005 0.000 2.610 218 A HA 0.506 4.826 4.320 0.000 0.000 0.291 218 A C -1.482 176.156 177.584 0.090 0.000 1.086 218 A CA -0.797 51.157 52.037 -0.139 0.000 0.677 218 A CB 0.608 19.448 19.000 -0.267 0.000 1.278 218 A HN 0.171 nan 8.150 nan 0.000 0.414 219 L N 0.381 121.642 121.223 0.062 0.000 2.454 219 L HA 0.550 4.890 4.340 0.000 0.000 0.256 219 L C -0.392 176.539 176.870 0.101 0.000 1.136 219 L CA -0.606 54.316 54.840 0.136 0.000 0.804 219 L CB 0.869 43.003 42.059 0.125 0.000 1.181 219 L HN 0.616 nan 8.230 nan 0.000 0.469 220 L N 2.053 123.352 121.223 0.127 0.000 2.331 220 L HA 0.486 4.826 4.340 0.000 0.000 0.275 220 L C -2.196 174.746 176.870 0.120 0.000 1.022 220 L CA -1.791 53.124 54.840 0.125 0.000 0.812 220 L CB 2.299 44.450 42.059 0.153 0.000 1.257 220 L HN 0.323 nan 8.230 nan 0.000 0.435 221 P HA 0.144 nan 4.420 nan 0.000 0.279 221 P C -0.940 176.433 177.300 0.121 0.000 1.239 221 P CA -0.422 62.759 63.100 0.135 0.000 0.789 221 P CB 1.189 32.996 31.700 0.178 0.000 0.933 222 A N 3.222 126.099 122.820 0.095 0.000 2.462 222 A HA 0.418 4.738 4.320 0.000 0.000 0.243 222 A C 1.092 178.718 177.584 0.070 0.000 1.076 222 A CA 0.326 52.411 52.037 0.080 0.000 0.773 222 A CB -1.109 17.929 19.000 0.064 0.000 1.010 222 A HN 0.806 nan 8.150 nan 0.000 0.493 223 A N 1.693 124.549 122.820 0.061 0.000 2.640 223 A HA 0.180 4.500 4.320 0.000 0.000 0.300 223 A C 2.159 179.734 177.584 -0.016 0.000 1.499 223 A CA 1.495 53.548 52.037 0.027 0.000 0.759 223 A CB -1.891 17.117 19.000 0.014 0.000 1.048 223 A HN 3.189 nan 8.150 nan 0.000 0.450 224 G N -0.840 107.973 108.800 0.021 0.000 2.690 224 G HA2 -0.351 3.609 3.960 0.000 0.000 0.334 224 G HA3 -0.351 3.609 3.960 0.000 0.000 0.334 224 G C -0.565 174.243 174.900 -0.152 0.000 1.250 224 G CA 1.035 46.101 45.100 -0.057 0.000 0.994 224 G HN 0.944 nan 8.290 nan 0.000 0.549 225 P HA 0.034 nan 4.420 nan 0.000 0.221 225 P C 1.629 178.909 177.300 -0.034 0.000 1.145 225 P CA 1.911 64.870 63.100 -0.235 0.000 0.795 225 P CB -0.119 31.300 31.700 -0.469 0.000 0.775 226 K N -0.671 119.688 120.400 -0.068 0.000 2.025 226 K HA -0.005 4.315 4.320 0.000 0.000 0.207 226 K C 2.413 179.028 176.600 0.026 0.000 1.049 226 K CA 1.531 57.801 56.287 -0.028 0.000 0.933 226 K CB -1.057 31.423 32.500 -0.033 0.000 0.714 226 K HN 0.138 nan 8.250 nan 0.000 0.438 227 G N 0.619 109.459 108.800 0.067 0.000 2.422 227 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 227 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 227 G C 1.341 176.335 174.900 0.157 0.000 1.140 227 G CA 0.432 45.587 45.100 0.092 0.000 0.775 227 G HN 0.225 nan 8.290 nan 0.000 0.545 228 Y N 2.269 122.595 120.300 0.044 0.000 2.070 228 Y HA -0.123 4.427 4.550 0.000 0.000 0.280 228 Y C 2.656 178.570 175.900 0.023 0.000 1.148 228 Y CA 1.517 59.670 58.100 0.088 0.000 1.125 228 Y CB -0.928 37.618 38.460 0.144 0.000 0.975 228 Y HN 0.099 nan 8.280 nan 0.000 0.492 229 G N 1.076 109.824 108.800 -0.086 0.000 2.418 229 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 229 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 229 G C 1.122 175.938 174.900 -0.140 0.000 1.158 229 G CA 0.653 45.624 45.100 -0.215 0.000 0.771 229 G HN 0.351 nan 8.290 nan 0.000 0.545 235 D N 1.673 122.032 120.400 -0.068 0.000 2.123 235 D HA -0.138 4.502 4.640 0.000 0.000 0.196 235 D C 2.015 178.352 176.300 0.061 0.000 0.992 235 D CA 1.802 55.831 54.000 0.049 0.000 0.833 235 D CB 0.359 41.240 40.800 0.136 0.000 0.954 235 D HN 0.145 nan 8.370 nan 0.000 0.455 236 V N 0.334 120.250 119.914 0.002 0.000 2.270 236 V HA -0.219 3.901 4.120 0.000 0.000 0.245 236 V C 2.570 178.650 176.094 -0.024 0.000 1.043 236 V CA 1.330 63.619 62.300 -0.018 0.000 1.014 236 V CB -0.544 31.255 31.823 -0.039 0.000 0.645 236 V HN 0.335 nan 8.190 nan 0.000 0.447 237 L N 0.875 122.082 121.223 -0.027 0.000 2.079 237 L HA -0.143 4.197 4.340 0.000 0.000 0.210 237 L C 2.020 178.873 176.870 -0.028 0.000 1.081 237 L CA 2.058 56.882 54.840 -0.027 0.000 0.752 237 L CB -0.551 41.493 42.059 -0.025 0.000 0.896 237 L HN 0.585 nan 8.230 nan 0.000 0.433 238 S N -2.308 113.381 115.700 -0.019 0.000 2.663 238 S HA 0.362 4.832 4.470 0.000 0.000 0.243 238 S C 0.727 175.328 174.600 0.003 0.000 1.009 238 S CA -0.050 58.133 58.200 -0.029 0.000 0.988 238 S CB 0.997 64.172 63.200 -0.042 0.000 0.896 238 S HN 0.341 nan 8.310 nan 0.000 0.502 239 G N 1.203 110.022 108.800 0.031 0.000 2.522 239 G HA2 0.213 4.173 3.960 0.000 0.000 0.177 239 G HA3 0.213 4.173 3.960 0.000 0.000 0.177 239 G C 0.829 175.776 174.900 0.077 0.000 1.298 239 G CA 0.458 45.610 45.100 0.087 0.000 0.670 239 G HN 0.233 nan 8.290 nan 0.000 0.664 240 V N 1.574 121.505 119.914 0.028 0.000 2.343 240 V HA -0.102 4.018 4.120 0.000 0.000 0.247 240 V C 2.715 178.776 176.094 -0.055 0.000 1.051 240 V CA 1.770 64.018 62.300 -0.087 0.000 1.036 240 V CB -0.482 31.200 31.823 -0.235 0.000 0.654 240 V HN 0.279 nan 8.190 nan 0.000 0.451 241 L N -0.251 120.948 121.223 -0.039 0.000 2.131 241 L HA -0.086 4.254 4.340 0.000 0.000 0.210 241 L C 1.837 178.696 176.870 -0.019 0.000 1.092 241 L CA 1.933 56.754 54.840 -0.032 0.000 0.759 241 L CB -0.396 41.644 42.059 -0.032 0.000 0.903 241 L HN 0.291 nan 8.230 nan 0.000 0.435 242 L N -0.966 120.251 121.223 -0.010 0.000 2.640 242 L HA 0.398 4.738 4.340 0.000 0.000 0.230 242 L C 1.286 178.171 176.870 0.026 0.000 1.123 242 L CA 0.337 55.174 54.840 -0.005 0.000 0.900 242 L CB -0.465 41.578 42.059 -0.027 0.000 1.146 242 L HN 0.340 nan 8.230 nan 0.000 0.484 243 G N 1.170 109.990 108.800 0.035 0.000 2.225 243 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 243 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 243 G C -0.076 174.879 174.900 0.092 0.000 1.060 243 G CA 0.063 45.200 45.100 0.061 0.000 0.833 243 G HN 0.238 nan 8.290 nan 0.000 0.498 244 L N -0.813 120.476 121.223 0.111 0.000 2.331 244 L HA 0.566 4.907 4.340 0.000 0.000 0.268 244 L C -1.753 175.226 176.870 0.181 0.000 1.015 244 L CA -2.701 52.206 54.840 0.112 0.000 0.807 244 L CB 1.120 43.222 42.059 0.073 0.000 1.293 244 L HN -0.140 nan 8.230 nan 0.000 0.451 245 P HA 0.027 nan 4.420 nan 0.000 0.266 245 P C -1.227 176.125 177.300 0.086 0.000 1.193 245 P CA 0.359 63.469 63.100 0.017 0.000 0.770 245 P CB 0.263 31.928 31.700 -0.058 0.000 0.836 246 F N -1.007 118.939 119.950 -0.008 0.000 2.664 246 F HA 0.790 5.317 4.527 0.000 0.000 0.317 246 F C 0.794 176.546 175.800 -0.080 0.000 1.108 246 F CA -0.338 57.672 58.000 0.017 0.000 0.957 246 F CB 0.552 39.602 39.000 0.084 0.000 1.365 246 F HN 0.688 nan 8.300 nan 0.000 0.475 247 G N 1.901 110.704 108.800 0.006 0.000 2.574 247 G HA2 -0.350 3.610 3.960 0.000 0.000 0.286 247 G HA3 -0.350 3.610 3.960 0.000 0.000 0.286 247 G C 0.716 175.125 174.900 -0.819 0.000 1.212 247 G CA 0.650 45.352 45.100 -0.662 0.000 0.979 247 G HN 1.290 nan 8.290 nan 0.000 0.557 248 R N 0.931 120.712 120.500 -1.198 0.000 2.341 248 R HA 0.040 4.380 4.340 0.000 0.000 0.213 248 R C 2.306 178.360 176.300 -0.411 0.000 1.082 248 R CA 1.744 57.455 56.100 -0.648 0.000 1.017 248 R CB -0.306 29.695 30.300 -0.498 0.000 0.860 248 R HN 0.679 nan 8.270 nan 0.000 0.473 249 Q N 1.194 120.722 119.800 -0.453 0.000 2.083 249 Q HA 0.027 4.367 4.340 0.000 0.000 0.198 249 Q C 0.506 176.377 176.000 -0.214 0.000 0.969 249 Q CA 0.666 56.271 55.803 -0.330 0.000 0.838 249 Q CB 0.101 28.584 28.738 -0.426 0.000 0.900 249 Q HN 0.096 nan 8.270 nan 0.000 0.436 250 V N 3.040 122.841 119.914 -0.189 0.000 2.790 250 V HA -0.136 3.984 4.120 0.000 0.000 0.304 250 V C 0.621 176.657 176.094 -0.096 0.000 1.142 250 V CA 0.377 62.615 62.300 -0.104 0.000 1.282 250 V CB 0.357 32.143 31.823 -0.063 0.000 0.877 250 V HN 0.381 nan 8.190 nan 0.000 0.504 251 S N 4.489 120.150 115.700 -0.065 0.000 2.576 251 S HA 0.352 4.822 4.470 0.000 0.000 0.276 251 S C 0.114 174.678 174.600 -0.061 0.000 1.339 251 S CA -0.557 57.610 58.200 -0.055 0.000 1.039 251 S CB 1.176 64.357 63.200 -0.032 0.000 0.902 251 S HN 0.694 nan 8.310 nan 0.000 0.516 255 D N 0.952 121.414 120.400 0.102 0.000 2.146 255 D HA -0.022 4.618 4.640 0.000 0.000 0.209 255 D C 0.254 176.604 176.300 0.084 0.000 0.973 255 D CA 1.709 55.753 54.000 0.073 0.000 0.860 255 D CB 0.452 41.268 40.800 0.025 0.000 1.015 255 D HN 0.270 nan 8.370 nan 0.000 0.465 256 D N 0.085 120.530 120.400 0.075 0.000 2.323 256 D HA 0.074 4.714 4.640 0.000 0.000 0.242 256 D C 0.840 177.181 176.300 0.069 0.000 1.347 256 D CA -0.332 53.722 54.000 0.090 0.000 0.988 256 D CB 0.741 41.585 40.800 0.074 0.000 1.314 256 D HN -0.243 nan 8.370 nan 0.000 0.564 257 L N 2.593 123.850 121.223 0.056 0.000 2.349 257 L HA -0.104 4.236 4.340 0.000 0.000 0.220 257 L C 1.663 178.420 176.870 -0.188 0.000 1.130 257 L CA 1.242 56.034 54.840 -0.080 0.000 0.791 257 L CB -0.830 41.143 42.059 -0.143 0.000 0.918 257 L HN 0.603 nan 8.230 nan 0.000 0.444 258 H N -0.958 118.101 119.070 -0.018 0.000 2.535 258 H HA 0.247 4.803 4.556 0.000 0.000 0.273 258 H C 0.906 176.221 175.328 -0.021 0.000 0.983 258 H CA 0.570 56.606 56.048 -0.020 0.000 1.238 258 H CB 0.653 30.410 29.762 -0.007 0.000 1.412 258 H HN 0.252 nan 8.280 nan 0.000 0.562 259 A N 0.641 123.503 122.820 0.070 0.000 2.311 259 A HA 0.563 4.883 4.320 0.000 0.000 0.334 259 A C 0.620 178.205 177.584 0.002 0.000 1.139 259 A CA -0.147 51.910 52.037 0.033 0.000 0.830 259 A CB 0.779 19.799 19.000 0.033 0.000 1.234 259 A HN 0.244 nan 8.150 nan 0.000 0.483 260 G N 0.104 108.901 108.800 -0.006 0.000 2.441 260 G HA2 0.360 4.320 3.960 0.000 0.000 0.243 260 G HA3 0.360 4.320 3.960 0.000 0.000 0.243 260 G C 0.628 175.524 174.900 -0.008 0.000 1.281 260 G CA -0.467 44.624 45.100 -0.015 0.000 0.854 260 G HN 0.646 nan 8.290 nan 0.000 0.560 261 R N 1.388 121.886 120.500 -0.004 0.000 2.092 261 R HA -0.063 4.277 4.340 0.000 0.000 0.231 261 R C 0.962 177.261 176.300 -0.001 0.000 1.119 261 R CA 0.697 56.800 56.100 0.005 0.000 0.970 261 R CB -0.535 29.781 30.300 0.027 0.000 0.864 261 R HN 0.765 nan 8.270 nan 0.000 0.440 262 N N -0.071 118.626 118.700 -0.005 0.000 2.782 262 N HA -0.181 4.559 4.740 0.000 0.000 0.251 262 N C -0.482 175.029 175.510 0.001 0.000 1.101 262 N CA 0.655 53.703 53.050 -0.004 0.000 0.764 262 N CB -1.616 36.869 38.487 -0.003 0.000 1.122 262 N HN 0.205 nan 8.380 nan 0.000 0.561 263 L N 0.351 121.575 121.223 0.002 0.000 2.473 263 L HA 0.385 4.725 4.340 0.000 0.000 0.268 263 L C 1.478 178.340 176.870 -0.014 0.000 1.215 263 L CA 0.289 55.132 54.840 0.005 0.000 0.823 263 L CB 0.511 42.581 42.059 0.018 0.000 1.099 263 L HN 0.138 nan 8.230 nan 0.000 0.483 264 G N 0.868 109.659 108.800 -0.016 0.000 2.482 264 G HA2 0.579 4.539 3.960 0.000 0.000 0.317 264 G HA3 0.579 4.539 3.960 0.000 0.000 0.317 264 G C -1.635 173.221 174.900 -0.073 0.000 1.241 264 G CA -0.311 44.761 45.100 -0.047 0.000 0.967 264 G HN 0.544 nan 8.290 nan 0.000 0.482 265 Q N 0.070 119.784 119.800 -0.142 0.000 2.421 265 Q HA 0.711 5.051 4.340 0.000 0.000 0.280 265 Q C -2.059 173.775 176.000 -0.277 0.000 1.085 265 Q CA -0.831 54.854 55.803 -0.197 0.000 0.807 265 Q CB 2.663 31.236 28.738 -0.275 0.000 1.405 265 Q HN 0.505 nan 8.270 nan 0.000 0.419 266 L N 2.546 123.622 121.223 -0.245 0.000 2.385 266 L HA 0.554 4.894 4.340 0.000 0.000 0.273 266 L C -1.757 175.006 176.870 -0.178 0.000 0.990 266 L CA -0.335 54.367 54.840 -0.229 0.000 0.821 266 L CB 1.886 43.887 42.059 -0.097 0.000 1.279 266 L HN 0.733 nan 8.230 nan 0.000 0.412 267 H N 5.663 124.715 119.070 -0.031 0.000 2.469 267 H HA 0.597 5.153 4.556 0.000 0.000 0.342 267 H C -0.830 174.493 175.328 -0.008 0.000 1.115 267 H CA -0.488 55.552 56.048 -0.013 0.000 1.204 267 H CB 1.950 31.699 29.762 -0.021 0.000 1.492 267 H HN 0.531 nan 8.280 nan 0.000 0.499 268 I N 2.638 123.288 120.570 0.133 0.000 2.498 268 I HA 0.320 4.490 4.170 0.000 0.000 0.290 268 I C -0.538 175.599 176.117 0.034 0.000 1.032 268 I CA -0.843 60.493 61.300 0.060 0.000 1.073 268 I CB 2.212 40.242 38.000 0.050 0.000 1.251 268 I HN 0.125 nan 8.210 nan 0.000 0.426 269 V N 7.124 127.024 119.914 -0.023 0.000 2.709 269 V HA 0.529 4.649 4.120 0.000 0.000 0.308 269 V C -0.473 175.534 176.094 -0.146 0.000 1.062 269 V CA -0.470 61.789 62.300 -0.068 0.000 0.901 269 V CB 2.490 34.267 31.823 -0.077 0.000 1.003 269 V HN 0.467 nan 8.190 nan 0.000 0.425 270 I N 3.789 124.260 120.570 -0.165 0.000 2.466 270 I HA 0.414 4.584 4.170 0.000 0.000 0.289 270 I C -0.390 175.552 176.117 -0.291 0.000 1.026 270 I CA -0.521 60.651 61.300 -0.213 0.000 1.078 270 I CB 2.045 39.922 38.000 -0.205 0.000 1.249 270 I HN 0.513 nan 8.210 nan 0.000 0.429 271 N N 8.195 126.671 118.700 -0.373 0.000 2.437 271 N HA 0.256 4.996 4.740 0.000 0.000 0.243 271 N C -1.985 173.511 175.510 -0.023 0.000 1.041 271 N CA -2.058 50.732 53.050 -0.433 0.000 0.940 271 N CB 1.670 39.755 38.487 -0.670 0.000 1.133 271 N HN 0.231 nan 8.380 nan 0.000 0.506 272 P HA -0.157 nan 4.420 nan 0.000 0.217 272 P C 0.844 178.222 177.300 0.129 0.000 1.151 272 P CA 1.186 64.200 63.100 -0.143 0.000 0.849 272 P CB 0.306 31.664 31.700 -0.570 0.000 0.787 273 N N -1.727 117.072 118.700 0.166 0.000 2.430 273 N HA -0.119 4.621 4.740 0.000 0.000 0.186 273 N C 1.011 176.621 175.510 0.166 0.000 1.032 273 N CA 0.972 54.123 53.050 0.169 0.000 0.893 273 N CB -0.440 38.146 38.487 0.165 0.000 0.957 273 N HN 0.218 nan 8.380 nan 0.000 0.442 274 F N -1.039 118.875 119.950 -0.060 0.000 2.797 274 F HA 0.158 4.685 4.527 0.000 0.000 0.302 274 F C 1.071 176.519 175.800 -0.586 0.000 1.130 274 F CA 0.195 58.010 58.000 -0.308 0.000 1.387 274 F CB 0.021 38.771 39.000 -0.416 0.000 1.107 274 F HN -0.078 nan 8.300 nan 0.000 0.577 275 F N -1.675 118.338 119.950 0.104 0.000 2.778 275 F HA 0.235 4.762 4.527 0.000 0.000 0.314 275 F C 0.933 176.765 175.800 0.055 0.000 1.073 275 F CA 0.301 58.341 58.000 0.066 0.000 1.218 275 F CB 0.011 39.045 39.000 0.056 0.000 1.037 275 F HN -0.151 nan 8.300 nan 0.000 0.594 276 S N -1.801 114.024 115.700 0.208 0.000 2.654 276 S HA 0.243 4.713 4.470 0.000 0.000 0.267 276 S C -0.616 174.055 174.600 0.119 0.000 1.151 276 S CA -0.752 57.538 58.200 0.150 0.000 0.873 276 S CB 0.531 63.852 63.200 0.201 0.000 1.181 276 S HN -0.012 nan 8.310 nan 0.000 0.489 277 S N 1.050 116.818 115.700 0.113 0.000 2.498 277 S HA 0.315 4.785 4.470 0.000 0.000 0.281 277 S C 1.379 176.052 174.600 0.121 0.000 1.265 277 S CA 0.205 58.458 58.200 0.089 0.000 1.071 277 S CB 0.002 63.245 63.200 0.071 0.000 0.894 277 S HN 1.615 nan 8.310 nan 0.000 0.491 278 S N 3.490 119.244 115.700 0.090 0.000 2.453 278 S HA -0.060 4.410 4.470 0.000 0.000 0.231 278 S C 1.516 176.189 174.600 0.121 0.000 1.005 278 S CA 0.795 59.055 58.200 0.100 0.000 0.949 278 S CB -0.409 62.825 63.200 0.056 0.000 0.774 278 S HN 0.786 nan 8.310 nan 0.000 0.510 279 E N 1.939 122.177 120.200 0.065 0.000 2.047 279 E HA 0.031 4.381 4.350 0.000 0.000 0.191 279 E C 1.887 178.480 176.600 -0.012 0.000 0.987 279 E CA 1.327 57.743 56.400 0.026 0.000 0.799 279 E CB -0.702 29.001 29.700 0.004 0.000 0.752 279 E HN 0.583 nan 8.360 nan 0.000 0.449 280 L N -0.220 120.983 121.223 -0.032 0.000 2.083 280 L HA -0.133 4.208 4.340 0.000 0.000 0.209 280 L C 2.335 179.037 176.870 -0.280 0.000 1.083 280 L CA 1.169 55.881 54.840 -0.213 0.000 0.752 280 L CB -0.420 41.585 42.059 -0.090 0.000 0.899 280 L HN 0.217 nan 8.230 nan 0.000 0.433 281 F N 0.842 120.724 119.950 -0.113 0.000 2.102 281 F HA -0.241 4.286 4.527 0.000 0.000 0.298 281 F C 2.692 178.468 175.800 -0.038 0.000 1.105 281 F CA 1.540 59.536 58.000 -0.007 0.000 1.239 281 F CB -0.079 38.954 39.000 0.055 0.000 0.991 281 F HN -0.148 nan 8.300 nan 0.000 0.474 282 R N -0.039 120.582 120.500 0.202 0.000 2.096 282 R HA -0.169 4.171 4.340 0.000 0.000 0.235 282 R C 2.284 178.530 176.300 -0.091 0.000 1.127 282 R CA 1.810 57.948 56.100 0.062 0.000 0.968 282 R CB -0.517 29.838 30.300 0.092 0.000 0.861 282 R HN 0.458 nan 8.270 nan 0.000 0.440 283 Q N -0.716 119.002 119.800 -0.137 0.000 2.084 283 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 283 Q C 1.727 177.633 176.000 -0.158 0.000 0.978 283 Q CA 1.654 57.355 55.803 -0.170 0.000 0.844 283 Q CB -0.064 28.536 28.738 -0.229 0.000 0.898 283 Q HN 0.634 nan 8.270 nan 0.000 0.426 284 H N -0.748 118.248 119.070 -0.125 0.000 2.428 284 H HA -0.079 4.477 4.556 0.000 0.000 0.296 284 H C 1.779 176.973 175.328 -0.224 0.000 1.062 284 H CA 0.426 56.377 56.048 -0.162 0.000 1.350 284 H CB 0.292 29.955 29.762 -0.165 0.000 1.403 284 H HN 0.083 nan 8.280 nan 0.000 0.533 285 L N 0.107 121.202 121.223 -0.214 0.000 2.093 285 L HA -0.149 4.191 4.340 0.000 0.000 0.208 285 L C 2.343 179.102 176.870 -0.185 0.000 1.085 285 L CA 1.281 55.978 54.840 -0.238 0.000 0.755 285 L CB -0.285 41.602 42.059 -0.286 0.000 0.904 285 L HN 0.127 nan 8.230 nan 0.000 0.435 286 S N -1.421 114.192 115.700 -0.145 0.000 2.387 286 S HA -0.206 4.264 4.470 0.000 0.000 0.226 286 S C 1.875 176.415 174.600 -0.100 0.000 1.026 286 S CA 0.941 59.062 58.200 -0.131 0.000 0.972 286 S CB -0.122 63.025 63.200 -0.089 0.000 0.814 286 S HN 0.485 nan 8.310 nan 0.000 0.477 287 Q N 0.811 120.575 119.800 -0.060 0.000 2.050 287 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 287 Q C 0.627 176.599 176.000 -0.048 0.000 0.980 287 Q CA 1.037 56.824 55.803 -0.026 0.000 0.840 287 Q CB -0.317 28.438 28.738 0.027 0.000 0.898 287 Q HN 0.382 nan 8.270 nan 0.000 0.424 291 E N 1.822 122.033 120.200 0.017 0.000 2.077 291 E HA -0.021 4.329 4.350 0.000 0.000 0.193 291 E C 1.930 178.549 176.600 0.032 0.000 0.989 291 E CA 1.323 57.733 56.400 0.017 0.000 0.800 291 E CB -0.037 29.661 29.700 -0.003 0.000 0.746 291 E HN 0.132 nan 8.360 nan 0.000 0.452 292 L N 0.885 122.138 121.223 0.050 0.000 2.083 292 L HA -0.203 4.137 4.340 0.000 0.000 0.209 292 L C 1.966 178.895 176.870 0.099 0.000 1.083 292 L CA 1.145 56.028 54.840 0.071 0.000 0.752 292 L CB -0.404 41.718 42.059 0.107 0.000 0.899 292 L HN 0.183 nan 8.230 nan 0.000 0.433 293 N N -0.387 118.397 118.700 0.140 0.000 2.381 293 N HA -0.100 4.640 4.740 0.000 0.000 0.182 293 N C 1.594 177.158 175.510 0.089 0.000 1.025 293 N CA 0.734 53.872 53.050 0.146 0.000 0.888 293 N CB -0.015 38.577 38.487 0.175 0.000 0.965 293 N HN 0.294 nan 8.380 nan 0.000 0.438 294 A N 0.486 123.344 122.820 0.063 0.000 2.251 294 A HA 0.166 4.486 4.320 0.000 0.000 0.209 294 A C 0.732 178.330 177.584 0.023 0.000 1.187 294 A CA -0.129 51.932 52.037 0.040 0.000 0.823 294 A CB -0.073 18.946 19.000 0.031 0.000 0.846 294 A HN 0.117 nan 8.150 nan 0.000 0.486 295 I N 1.272 121.853 120.570 0.019 0.000 2.648 295 I HA 0.002 4.172 4.170 0.000 0.000 0.284 295 I C 0.483 176.595 176.117 -0.009 0.000 1.153 295 I CA 0.140 61.439 61.300 -0.002 0.000 1.426 295 I CB 1.038 39.029 38.000 -0.015 0.000 1.381 295 I HN 0.006 nan 8.210 nan 0.000 0.571 296 T N 8.196 122.742 114.554 -0.013 0.000 2.871 296 T HA 0.095 4.445 4.350 0.000 0.000 0.296 296 T C -2.030 172.654 174.700 -0.027 0.000 0.998 296 T CA -0.615 61.478 62.100 -0.012 0.000 1.162 296 T CB -0.102 68.760 68.868 -0.010 0.000 0.947 296 T HN 0.408 nan 8.240 nan 0.000 0.536 297 P HA 0.418 nan 4.420 nan 0.000 0.277 297 P C -0.771 176.525 177.300 -0.008 0.000 1.240 297 P CA -0.660 62.424 63.100 -0.026 0.000 0.798 297 P CB 0.649 32.365 31.700 0.027 0.000 0.979 298 A N 3.811 126.607 122.820 -0.041 0.000 2.304 298 A HA 0.518 4.839 4.320 0.000 0.000 0.271 298 A C -2.151 175.526 177.584 0.155 0.000 1.091 298 A CA -1.556 50.492 52.037 0.018 0.000 0.812 298 A CB -1.301 17.666 19.000 -0.055 0.000 1.056 298 A HN 0.411 nan 8.150 nan 0.000 0.489 299 P HA 0.251 nan 4.420 nan 0.000 0.262 299 P C 0.977 178.380 177.300 0.171 0.000 1.182 299 P CA 1.866 65.034 63.100 0.114 0.000 0.761 299 P CB 0.536 32.278 31.700 0.069 0.000 0.795 300 G N 1.177 110.027 108.800 0.082 0.000 2.284 300 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 300 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 300 G C -0.142 174.635 174.900 -0.206 0.000 1.009 300 G CA -0.550 44.513 45.100 -0.061 0.000 0.625 300 G HN 0.404 nan 8.290 nan 0.000 0.501 301 F N 1.432 121.352 119.950 -0.050 0.000 2.483 301 F HA 0.533 5.060 4.527 0.000 0.000 0.329 301 F C 1.438 177.189 175.800 -0.081 0.000 1.064 301 F CA -0.658 57.294 58.000 -0.080 0.000 0.986 301 F CB 1.146 40.091 39.000 -0.091 0.000 1.218 301 F HN 0.003 nan 8.300 nan 0.000 0.484 302 N N 0.095 118.827 118.700 0.053 0.000 2.368 302 N HA 0.020 4.760 4.740 0.000 0.000 0.178 302 N C -0.134 175.375 175.510 -0.002 0.000 1.076 302 N CA 0.199 53.251 53.050 0.004 0.000 0.889 302 N CB 1.363 39.828 38.487 -0.036 0.000 1.040 302 N HN 0.605 nan 8.380 nan 0.000 0.463 303 Q N 0.543 120.323 119.800 -0.033 0.000 2.633 303 Q HA 0.255 4.595 4.340 0.000 0.000 0.289 303 Q C -2.109 173.830 176.000 -0.102 0.000 0.940 303 Q CA -0.459 55.314 55.803 -0.049 0.000 0.785 303 Q CB 2.390 31.105 28.738 -0.039 0.000 1.467 303 Q HN -0.148 nan 8.270 nan 0.000 0.401 304 V N 2.733 122.622 119.914 -0.042 0.000 2.407 304 V HA 0.403 4.523 4.120 0.000 0.000 0.278 304 V C -0.703 175.458 176.094 0.113 0.000 1.037 304 V CA -0.242 62.035 62.300 -0.039 0.000 0.900 304 V CB 0.780 32.583 31.823 -0.032 0.000 0.983 304 V HN 0.605 nan 8.190 nan 0.000 0.459 305 Y N 3.559 123.839 120.300 -0.034 0.000 2.387 305 Y HA 0.474 5.024 4.550 0.000 0.000 0.330 305 Y C 0.361 176.217 175.900 -0.073 0.000 1.133 305 Y CA -1.264 56.773 58.100 -0.106 0.000 1.152 305 Y CB 1.760 40.139 38.460 -0.136 0.000 1.215 305 Y HN 0.751 nan 8.280 nan 0.000 0.466 306 Y N 0.979 121.363 120.300 0.140 0.000 2.295 306 Y HA 0.476 5.026 4.550 0.000 0.000 0.331 306 Y C -2.769 173.169 175.900 0.063 0.000 1.311 306 Y CA -3.829 54.306 58.100 0.058 0.000 1.430 306 Y CB -0.986 37.485 38.460 0.019 0.000 1.339 306 Y HN 0.307 nan 8.280 nan 0.000 0.552 307 P HA 0.175 nan 4.420 nan 0.000 0.268 307 P C 0.635 178.112 177.300 0.295 0.000 1.204 307 P CA 1.781 65.025 63.100 0.240 0.000 0.768 307 P CB 0.781 32.563 31.700 0.136 0.000 0.842 308 G N 2.353 111.258 108.800 0.174 0.000 2.184 308 G HA2 -0.374 3.586 3.960 0.000 0.000 0.264 308 G HA3 -0.374 3.586 3.960 0.000 0.000 0.264 308 G C 1.178 176.023 174.900 -0.092 0.000 0.975 308 G CA 0.607 45.769 45.100 0.104 0.000 0.642 308 G HN 0.566 nan 8.290 nan 0.000 0.536 309 Q N -0.101 119.436 119.800 -0.438 0.000 2.077 309 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 309 Q C 2.127 177.775 176.000 -0.586 0.000 0.989 309 Q CA 2.094 57.372 55.803 -0.876 0.000 0.853 309 Q CB -0.299 27.491 28.738 -1.581 0.000 0.907 309 Q HN 0.516 nan 8.270 nan 0.000 0.418 310 D N -0.266 119.870 120.400 -0.441 0.000 2.116 310 D HA -0.212 4.428 4.640 0.000 0.000 0.193 310 D C 1.927 178.146 176.300 -0.136 0.000 0.998 310 D CA 1.589 55.468 54.000 -0.201 0.000 0.836 310 D CB -0.035 40.799 40.800 0.057 0.000 0.951 310 D HN 0.466 nan 8.370 nan 0.000 0.449 311 Q N 0.033 119.767 119.800 -0.110 0.000 2.170 311 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 311 Q C 1.715 177.641 176.000 -0.123 0.000 0.976 311 Q CA 0.914 56.652 55.803 -0.108 0.000 0.858 311 Q CB -0.040 28.643 28.738 -0.093 0.000 0.907 311 Q HN 0.329 nan 8.270 nan 0.000 0.433 312 D N 1.053 121.382 120.400 -0.118 0.000 2.097 312 D HA -0.101 4.539 4.640 0.000 0.000 0.195 312 D C 1.959 178.200 176.300 -0.099 0.000 0.989 312 D CA 0.896 54.844 54.000 -0.086 0.000 0.827 312 D CB -0.161 40.614 40.800 -0.041 0.000 0.966 312 D HN 0.221 nan 8.370 nan 0.000 0.456 313 I N 1.042 121.527 120.570 -0.143 0.000 2.127 313 I HA -0.275 3.895 4.170 0.000 0.000 0.241 313 I C 2.270 178.345 176.117 -0.069 0.000 1.075 313 I CA 1.236 62.470 61.300 -0.111 0.000 1.334 313 I CB -0.162 37.754 38.000 -0.140 0.000 1.040 313 I HN -0.046 nan 8.210 nan 0.000 0.405 314 K N 0.289 120.647 120.400 -0.070 0.000 2.097 314 K HA -0.267 4.053 4.320 0.000 0.000 0.206 314 K C 2.129 178.693 176.600 -0.060 0.000 1.049 314 K CA 1.408 57.665 56.287 -0.050 0.000 0.933 314 K CB -0.290 32.179 32.500 -0.052 0.000 0.717 314 K HN 0.395 nan 8.250 nan 0.000 0.442 315 Q N 1.284 121.031 119.800 -0.088 0.000 2.124 315 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 315 Q C 1.925 177.896 176.000 -0.048 0.000 0.977 315 Q CA 1.474 57.223 55.803 -0.091 0.000 0.850 315 Q CB 0.139 28.801 28.738 -0.127 0.000 0.901 315 Q HN 0.242 nan 8.270 nan 0.000 0.429 316 R N -0.190 120.286 120.500 -0.039 0.000 2.115 316 R HA -0.028 4.312 4.340 0.000 0.000 0.226 316 R C 2.219 178.511 176.300 -0.013 0.000 1.100 316 R CA 1.110 57.197 56.100 -0.021 0.000 0.980 316 R CB 0.053 30.342 30.300 -0.019 0.000 0.875 316 R HN 0.097 nan 8.270 nan 0.000 0.445 317 K N 0.618 121.009 120.400 -0.015 0.000 2.148 317 K HA 0.003 4.323 4.320 0.000 0.000 0.204 317 K C 1.997 178.598 176.600 0.001 0.000 1.050 317 K CA 1.266 57.551 56.287 -0.004 0.000 0.942 317 K CB -0.176 32.323 32.500 -0.001 0.000 0.724 317 K HN 0.160 nan 8.250 nan 0.000 0.446 318 A N 1.738 124.557 122.820 -0.002 0.000 1.969 318 A HA 0.005 4.325 4.320 0.000 0.000 0.218 318 A C 2.383 179.975 177.584 0.013 0.000 1.169 318 A CA 1.594 53.636 52.037 0.008 0.000 0.635 318 A CB -0.428 18.573 19.000 0.003 0.000 0.810 318 A HN 0.297 nan 8.150 nan 0.000 0.445 319 A N -0.946 121.878 122.820 0.007 0.000 2.121 319 A HA 0.187 4.507 4.320 0.000 0.000 0.218 319 A C 1.983 179.573 177.584 0.010 0.000 1.154 319 A CA 1.671 53.714 52.037 0.011 0.000 0.679 319 A CB -0.287 18.717 19.000 0.007 0.000 0.795 319 A HN 0.342 nan 8.150 nan 0.000 0.458 320 V N -1.073 118.846 119.914 0.008 0.000 2.743 320 V HA -0.013 4.107 4.120 0.000 0.000 0.237 320 V C 1.895 177.994 176.094 0.009 0.000 1.113 320 V CA 1.314 63.619 62.300 0.008 0.000 1.141 320 V CB -0.343 31.483 31.823 0.005 0.000 0.873 320 V HN 0.548 nan 8.190 nan 0.000 0.486 321 E N 0.091 120.297 120.200 0.010 0.000 2.474 321 E HA 0.393 4.744 4.350 0.000 0.000 0.194 321 E C 0.954 177.562 176.600 0.013 0.000 1.041 321 E CA 0.600 57.005 56.400 0.010 0.000 0.874 321 E CB 0.571 30.276 29.700 0.009 0.000 0.914 321 E HN 0.592 nan 8.360 nan 0.000 0.498 322 G N 1.245 110.057 108.800 0.019 0.000 2.610 322 G HA2 -0.213 3.747 3.960 0.000 0.000 0.304 322 G HA3 -0.213 3.747 3.960 0.000 0.000 0.304 322 G C -0.704 174.217 174.900 0.034 0.000 1.309 322 G CA -0.784 44.332 45.100 0.027 0.000 0.906 322 G HN 0.089 nan 8.290 nan 0.000 0.521 323 I N 0.537 121.135 120.570 0.046 0.000 2.474 323 I HA 0.416 4.586 4.170 0.000 0.000 0.294 323 I C 0.443 176.596 176.117 0.059 0.000 1.005 323 I CA -0.623 60.717 61.300 0.067 0.000 1.113 323 I CB 1.940 39.993 38.000 0.089 0.000 1.289 323 I HN 0.686 nan 8.210 nan 0.000 0.436 324 E N 6.023 126.263 120.200 0.067 0.000 2.313 324 E HA 0.460 4.810 4.350 0.000 0.000 0.276 324 E C -1.209 175.404 176.600 0.023 0.000 1.031 324 E CA -0.295 56.119 56.400 0.025 0.000 0.857 324 E CB 1.425 31.127 29.700 0.004 0.000 1.040 324 E HN 0.443 nan 8.360 nan 0.000 0.408 325 I N 4.358 124.930 120.570 0.002 0.000 2.619 325 I HA 0.249 4.419 4.170 0.000 0.000 0.292 325 I C -1.036 175.088 176.117 0.012 0.000 1.100 325 I CA -1.089 60.228 61.300 0.028 0.000 1.043 325 I CB 1.674 39.728 38.000 0.091 0.000 1.239 325 I HN 0.301 nan 8.210 nan 0.000 0.420 326 V N 7.127 127.051 119.914 0.018 0.000 2.637 326 V HA 0.047 4.167 4.120 0.000 0.000 0.296 326 V C 1.155 177.300 176.094 0.086 0.000 1.046 326 V CA -0.129 62.184 62.300 0.022 0.000 1.066 326 V CB 0.794 32.621 31.823 0.006 0.000 0.968 326 V HN 0.852 nan 8.190 nan 0.000 0.483 327 D N 2.351 122.797 120.400 0.076 0.000 2.133 327 D HA -0.269 4.371 4.640 0.000 0.000 0.195 327 D C 1.324 177.732 176.300 0.180 0.000 0.997 327 D CA 1.556 55.643 54.000 0.145 0.000 0.840 327 D CB 0.020 40.876 40.800 0.093 0.000 0.947 327 D HN 0.685 nan 8.370 nan 0.000 0.452 328 D N 1.022 121.491 120.400 0.115 0.000 2.154 328 D HA -0.168 4.472 4.640 0.000 0.000 0.190 328 D C 2.211 178.599 176.300 0.147 0.000 1.003 328 D CA 1.022 55.085 54.000 0.105 0.000 0.849 328 D CB -0.307 40.531 40.800 0.065 0.000 0.942 328 D HN 0.288 nan 8.370 nan 0.000 0.446 329 I N -0.794 119.870 120.570 0.157 0.000 2.286 329 I HA -0.241 3.929 4.170 0.000 0.000 0.245 329 I C 2.061 178.315 176.117 0.228 0.000 1.104 329 I CA 0.670 62.092 61.300 0.205 0.000 1.397 329 I CB -0.235 37.860 38.000 0.159 0.000 1.072 329 I HN 0.110 nan 8.210 nan 0.000 0.417 330 Y N 1.498 121.853 120.300 0.091 0.000 2.165 330 Y HA -0.344 4.206 4.550 0.000 0.000 0.286 330 Y C 2.611 178.538 175.900 0.045 0.000 1.155 330 Y CA 1.820 59.955 58.100 0.059 0.000 1.164 330 Y CB -0.288 38.195 38.460 0.039 0.000 0.978 330 Y HN 0.112 nan 8.280 nan 0.000 0.513 331 Q N -0.556 119.256 119.800 0.020 0.000 2.050 331 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 331 Q C 2.168 178.115 176.000 -0.087 0.000 0.980 331 Q CA 2.201 57.969 55.803 -0.058 0.000 0.840 331 Q CB -1.094 27.688 28.738 0.074 0.000 0.898 331 Q HN 0.729 nan 8.270 nan 0.000 0.424 332 Y N 0.021 120.287 120.300 -0.058 0.000 2.181 332 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 332 Y C 1.598 177.454 175.900 -0.073 0.000 1.146 332 Y CA 1.518 59.592 58.100 -0.043 0.000 1.164 332 Y CB -0.221 38.240 38.460 0.002 0.000 0.982 332 Y HN 0.115 nan 8.280 nan 0.000 0.515 333 L N 0.391 121.380 121.223 -0.390 0.000 2.141 333 L HA -0.146 4.195 4.340 0.000 0.000 0.209 333 L C 2.416 179.042 176.870 -0.405 0.000 1.094 333 L CA 1.599 56.170 54.840 -0.449 0.000 0.763 333 L CB -0.650 41.296 42.059 -0.188 0.000 0.908 333 L HN 0.427 nan 8.230 nan 0.000 0.437 334 I N -2.870 117.439 120.570 -0.435 0.000 3.059 334 I HA 0.025 4.195 4.170 0.000 0.000 0.270 334 I C 1.731 177.695 176.117 -0.254 0.000 1.238 334 I CA -0.053 61.039 61.300 -0.347 0.000 1.478 334 I CB -0.364 37.383 38.000 -0.420 0.000 1.097 334 I HN 0.160 nan 8.210 nan 0.000 0.455 335 S N 1.435 116.978 115.700 -0.263 0.000 2.606 335 S HA 0.073 4.543 4.470 0.000 0.000 0.257 335 S C 0.559 175.051 174.600 -0.179 0.000 1.327 335 S CA -0.090 58.003 58.200 -0.180 0.000 0.984 335 S CB 0.825 63.943 63.200 -0.135 0.000 0.941 335 S HN 0.276 nan 8.310 nan 0.000 0.576 336 D N 0.312 120.643 120.400 -0.115 0.000 2.360 336 D HA 0.323 4.963 4.640 0.000 0.000 0.210 336 D C 0.773 177.026 176.300 -0.078 0.000 1.047 336 D CA 0.341 54.284 54.000 -0.095 0.000 0.854 336 D CB -0.113 40.649 40.800 -0.064 0.000 0.936 336 D HN 0.724 nan 8.370 nan 0.000 0.514 337 A N 0.456 123.238 122.820 -0.064 0.000 2.425 337 A HA 0.244 4.564 4.320 0.000 0.000 0.242 337 A C 1.200 178.819 177.584 0.059 0.000 1.077 337 A CA -0.093 51.937 52.037 -0.012 0.000 0.781 337 A CB 0.444 19.470 19.000 0.042 0.000 1.020 337 A HN 0.155 nan 8.150 nan 0.000 0.494 338 L N -0.058 121.209 121.223 0.072 0.000 2.357 338 L HA 0.208 4.548 4.340 0.000 0.000 0.211 338 L C -0.390 176.774 176.870 0.489 0.000 1.075 338 L CA 0.529 55.521 54.840 0.253 0.000 0.830 338 L CB -0.049 42.140 42.059 0.217 0.000 0.996 338 L HN 0.881 nan 8.230 nan 0.000 0.467 339 Y N -1.121 119.285 120.300 0.177 0.000 2.273 339 Y HA 0.306 4.856 4.550 0.000 0.000 0.316 339 Y C -1.069 174.865 175.900 0.058 0.000 1.294 339 Y CA -1.767 56.384 58.100 0.085 0.000 1.198 339 Y CB -0.383 38.096 38.460 0.032 0.000 1.299 339 Y HN -0.030 nan 8.280 nan 0.000 0.413 340 N N 0.000 118.765 118.700 0.108 0.000 1.763 340 N HA 0.000 4.740 4.740 0.000 0.000 0.220 340 N CA 0.000 53.079 53.050 0.049 0.000 0.885 340 N CB 0.000 38.512 38.487 0.042 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667