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 3dzc_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMKKVLIVFG TRPEAIKMAP LVQQLCQDNR FVAKVCVTGQ HREMLDQVLE DATA SEQUENCE LFSITPDFDL NIMEPGQTLN GVTSKILLGM QQVLSSEQPD VVLVHGDTAT DATA SEQUENCE TFAASLAAYY QQIPVGHVEA GLRTGNIYSP WPEEGNRKLT AALTQYHFAP DATA SEQUENCE TDTSRANLLQ ENYNAENIFV TGNTVIDALL AVREKIHTDM DLQATLESQF DATA SEQUENCE PMLDASKKLI LVTGHRRESF GGGFERICQA LITTAEQHPE CQILYPVHLN DATA SEQUENCE PNVREPVNKL LKGVSNIVLI EPQQYLPFVY LMDRAHIILT DSGGIQEEAP DATA SEQUENCE SLGKPVLVMR ETTERPEAVA AGTVKLVGTN QQQICDALSL LLTDPQAYQA DATA SEQUENCE MSQAHNPYGD GKACQRIADI LAK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.529 177.584 -0.091 0.000 1.274 0 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 0 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 1 M N 1.124 120.678 119.600 -0.077 0.000 2.300 1 M HA 0.405 4.879 4.480 -0.009 0.000 0.348 1 M C -0.261 175.987 176.300 -0.085 0.000 1.151 1 M CA -0.278 54.959 55.300 -0.106 0.000 1.046 1 M CB 1.802 34.368 32.600 -0.056 0.000 1.647 1 M HN 0.255 nan 8.290 nan 0.000 0.451 2 K N 2.585 122.898 120.400 -0.144 0.000 2.227 2 K HA 0.245 4.560 4.320 -0.009 0.000 0.280 2 K C -0.709 175.952 176.600 0.103 0.000 1.041 2 K CA -0.617 55.647 56.287 -0.037 0.000 0.905 2 K CB 0.889 33.334 32.500 -0.091 0.000 1.068 2 K HN 0.373 nan 8.250 nan 0.000 0.470 3 K N 4.116 124.574 120.400 0.095 0.000 2.285 3 K HA 0.171 4.486 4.320 -0.009 0.000 0.286 3 K C -1.339 175.336 176.600 0.126 0.000 1.072 3 K CA -0.494 55.859 56.287 0.110 0.000 0.913 3 K CB 1.057 33.602 32.500 0.074 0.000 1.067 3 K HN 0.346 nan 8.250 nan 0.000 0.479 4 V N 5.943 125.941 119.914 0.139 0.000 2.715 4 V HA 0.664 4.778 4.120 -0.009 0.000 0.310 4 V C -1.668 174.468 176.094 0.070 0.000 1.054 4 V CA -1.172 61.186 62.300 0.098 0.000 0.928 4 V CB 1.646 33.509 31.823 0.066 0.000 1.007 4 V HN 0.772 nan 8.190 nan 0.000 0.437 5 L N 7.054 128.308 121.223 0.051 0.000 2.343 5 L HA 0.668 5.003 4.340 -0.009 0.000 0.278 5 L C -0.792 176.101 176.870 0.038 0.000 0.996 5 L CA 0.077 54.944 54.840 0.046 0.000 0.831 5 L CB 1.423 43.488 42.059 0.010 0.000 1.232 5 L HN 0.636 nan 8.230 nan 0.000 0.413 6 I N 5.743 126.343 120.570 0.051 0.000 2.336 6 I HA 0.485 4.650 4.170 -0.009 0.000 0.292 6 I C -0.715 175.436 176.117 0.056 0.000 0.991 6 I CA -0.735 60.615 61.300 0.085 0.000 1.227 6 I CB 1.686 39.761 38.000 0.125 0.000 1.366 6 I HN 0.239 nan 8.210 nan 0.000 0.466 7 V N 7.434 127.393 119.914 0.075 0.000 2.487 7 V HA 0.606 4.721 4.120 -0.009 0.000 0.298 7 V C -0.521 175.637 176.094 0.106 0.000 1.028 7 V CA -0.580 61.705 62.300 -0.025 0.000 0.860 7 V CB 1.243 33.045 31.823 -0.034 0.000 0.991 7 V HN 0.638 nan 8.190 nan 0.000 0.427 8 F N 1.041 120.980 119.950 -0.019 0.000 2.711 8 F HA 0.919 5.440 4.527 -0.009 0.000 0.313 8 F C 0.384 176.157 175.800 -0.046 0.000 1.141 8 F CA -0.475 57.506 58.000 -0.032 0.000 0.941 8 F CB 1.710 40.680 39.000 -0.051 0.000 1.349 8 F HN 0.506 nan 8.300 nan 0.000 0.464 9 G N -0.300 108.597 108.800 0.161 0.000 3.941 9 G HA2 0.405 4.359 3.960 -0.009 0.000 0.222 9 G HA3 0.405 4.359 3.960 -0.009 0.000 0.222 9 G C -0.618 174.278 174.900 -0.005 0.000 1.118 9 G CA 0.321 45.435 45.100 0.022 0.000 0.880 9 G HN 1.008 nan 8.290 nan 0.000 0.546 10 T N -3.175 111.411 114.554 0.053 0.000 2.906 10 T HA 0.515 4.859 4.350 -0.009 0.000 0.295 10 T C 0.968 175.719 174.700 0.085 0.000 1.075 10 T CA -0.558 61.578 62.100 0.060 0.000 1.005 10 T CB 2.800 71.676 68.868 0.012 0.000 1.136 10 T HN 0.019 nan 8.240 nan 0.000 0.498 11 R N 0.774 121.337 120.500 0.106 0.000 2.096 11 R HA -0.045 4.289 4.340 -0.009 0.000 0.240 11 R C -0.964 175.271 176.300 -0.108 0.000 1.139 11 R CA 1.847 57.950 56.100 0.004 0.000 0.952 11 R CB -1.510 28.800 30.300 0.017 0.000 0.854 11 R HN 0.504 nan 8.270 nan 0.000 0.436 12 P HA -0.143 nan 4.420 nan 0.000 0.216 12 P C 0.425 177.559 177.300 -0.278 0.000 1.150 12 P CA 1.507 64.518 63.100 -0.148 0.000 0.837 12 P CB -0.010 31.660 31.700 -0.049 0.000 0.786 13 E N -0.506 119.547 120.200 -0.246 0.000 2.072 13 E HA -0.125 4.220 4.350 -0.009 0.000 0.191 13 E C 2.135 178.335 176.600 -0.668 0.000 0.985 13 E CA 1.130 57.271 56.400 -0.431 0.000 0.801 13 E CB -0.569 29.064 29.700 -0.112 0.000 0.750 13 E HN 0.129 nan 8.360 nan 0.000 0.452 14 A N 1.341 123.831 122.820 -0.550 0.000 1.883 14 A HA -0.199 4.115 4.320 -0.009 0.000 0.217 14 A C 2.197 179.374 177.584 -0.678 0.000 1.186 14 A CA 1.213 52.788 52.037 -0.769 0.000 0.624 14 A CB -0.687 18.164 19.000 -0.248 0.000 0.822 14 A HN 0.141 nan 8.150 nan 0.000 0.444 15 I N -0.551 119.704 120.570 -0.524 0.000 2.163 15 I HA -0.308 3.857 4.170 -0.009 0.000 0.243 15 I C 2.408 178.192 176.117 -0.554 0.000 1.085 15 I CA 1.949 62.917 61.300 -0.553 0.000 1.347 15 I CB -0.275 37.347 38.000 -0.630 0.000 1.044 15 I HN 0.288 nan 8.210 nan 0.000 0.408 16 K N -0.248 119.823 120.400 -0.549 0.000 2.217 16 K HA -0.027 4.288 4.320 -0.009 0.000 0.202 16 K C 1.904 178.214 176.600 -0.484 0.000 1.051 16 K CA 0.994 56.993 56.287 -0.480 0.000 0.952 16 K CB 0.031 32.210 32.500 -0.535 0.000 0.736 16 K HN 0.212 nan 8.250 nan 0.000 0.453 17 M N -0.149 119.067 119.600 -0.641 0.000 2.501 17 M HA 0.136 4.611 4.480 -0.009 0.000 0.261 17 M C 2.174 178.152 176.300 -0.535 0.000 1.129 17 M CA 0.542 55.512 55.300 -0.550 0.000 1.126 17 M CB -0.483 31.682 32.600 -0.724 0.000 1.359 17 M HN 0.100 nan 8.290 nan 0.000 0.471 18 A N 2.198 124.598 122.820 -0.700 0.000 1.873 18 A HA -0.135 4.180 4.320 -0.009 0.000 0.218 18 A C -0.316 176.928 177.584 -0.566 0.000 1.193 18 A CA 1.866 53.442 52.037 -0.768 0.000 0.629 18 A CB -2.145 15.963 19.000 -1.487 0.000 0.826 18 A HN 0.329 nan 8.150 nan 0.000 0.447 19 P HA -0.102 nan 4.420 nan 0.000 0.220 19 P C 1.516 178.719 177.300 -0.162 0.000 1.148 19 P CA 0.837 63.811 63.100 -0.211 0.000 0.803 19 P CB -0.100 31.527 31.700 -0.121 0.000 0.782 20 L N -0.229 120.868 121.223 -0.210 0.000 2.109 20 L HA -0.060 4.275 4.340 -0.009 0.000 0.207 20 L C 2.423 179.196 176.870 -0.161 0.000 1.086 20 L CA 1.452 56.177 54.840 -0.191 0.000 0.760 20 L CB -1.233 40.702 42.059 -0.206 0.000 0.910 20 L HN -0.244 nan 8.230 nan 0.000 0.437 21 V N -0.281 119.549 119.914 -0.139 0.000 2.233 21 V HA -0.363 3.752 4.120 -0.009 0.000 0.247 21 V C 2.554 178.619 176.094 -0.048 0.000 1.050 21 V CA 2.222 64.483 62.300 -0.065 0.000 1.010 21 V CB -0.741 31.078 31.823 -0.007 0.000 0.637 21 V HN 0.623 nan 8.190 nan 0.000 0.444 22 Q N -0.670 119.110 119.800 -0.035 0.000 2.170 22 Q HA -0.304 4.031 4.340 -0.009 0.000 0.203 22 Q C 2.300 178.291 176.000 -0.016 0.000 0.976 22 Q CA 2.013 57.822 55.803 0.010 0.000 0.858 22 Q CB -0.056 28.718 28.738 0.061 0.000 0.907 22 Q HN 0.669 nan 8.270 nan 0.000 0.433 23 Q N 0.432 120.201 119.800 -0.052 0.000 2.020 23 Q HA -0.143 4.191 4.340 -0.009 0.000 0.202 23 Q C 1.937 177.888 176.000 -0.081 0.000 0.982 23 Q CA 1.760 57.524 55.803 -0.065 0.000 0.838 23 Q CB -0.249 28.426 28.738 -0.105 0.000 0.899 23 Q HN 0.500 nan 8.270 nan 0.000 0.423 24 L N -0.862 120.271 121.223 -0.150 0.000 2.093 24 L HA -0.184 4.150 4.340 -0.009 0.000 0.208 24 L C 2.532 179.381 176.870 -0.035 0.000 1.085 24 L CA 0.782 55.504 54.840 -0.197 0.000 0.755 24 L CB -0.475 41.373 42.059 -0.351 0.000 0.904 24 L HN 0.366 nan 8.230 nan 0.000 0.435 25 C N -0.420 118.872 119.300 -0.014 0.000 2.425 25 C HA -0.151 4.303 4.460 -0.009 0.000 0.277 25 C C 2.695 177.710 174.990 0.042 0.000 1.280 25 C CA 0.620 59.653 59.018 0.026 0.000 1.744 25 C CB -0.793 26.960 27.740 0.022 0.000 1.989 25 C HN 0.532 nan 8.230 nan 0.000 0.491 26 Q N -0.004 119.816 119.800 0.034 0.000 2.451 26 Q HA 0.010 4.344 4.340 -0.009 0.000 0.206 26 Q C 0.295 176.331 176.000 0.060 0.000 0.947 26 Q CA 0.327 56.155 55.803 0.041 0.000 0.937 26 Q CB -0.005 28.751 28.738 0.031 0.000 1.025 26 Q HN 0.602 nan 8.270 nan 0.000 0.511 27 D N 0.399 120.856 120.400 0.094 0.000 2.295 27 D HA 0.020 4.654 4.640 -0.009 0.000 0.248 27 D C 0.211 176.603 176.300 0.154 0.000 1.154 27 D CA -0.118 53.974 54.000 0.153 0.000 0.857 27 D CB 0.868 41.836 40.800 0.280 0.000 1.117 27 D HN -0.023 nan 8.370 nan 0.000 0.468 28 N N 2.785 121.534 118.700 0.082 0.000 2.520 28 N HA -0.074 4.661 4.740 -0.009 0.000 0.185 28 N C 1.267 176.770 175.510 -0.011 0.000 1.068 28 N CA 0.514 53.587 53.050 0.037 0.000 0.911 28 N CB 0.058 38.552 38.487 0.013 0.000 0.961 28 N HN 0.445 nan 8.380 nan 0.000 0.446 29 R N -0.915 119.553 120.500 -0.055 0.000 2.276 29 R HA 0.128 4.462 4.340 -0.009 0.000 0.203 29 R C -0.258 175.741 176.300 -0.501 0.000 1.017 29 R CA 0.469 56.379 56.100 -0.317 0.000 1.010 29 R CB 0.090 30.086 30.300 -0.506 0.000 0.900 29 R HN 0.100 nan 8.270 nan 0.000 0.469 30 F N -1.060 118.882 119.950 -0.012 0.000 2.546 30 F HA 0.358 4.879 4.527 -0.011 0.000 0.320 30 F C -0.139 175.660 175.800 -0.002 0.000 1.076 30 F CA -1.280 56.714 58.000 -0.010 0.000 0.928 30 F CB 1.772 40.761 39.000 -0.019 0.000 1.189 30 F HN -0.431 nan 8.300 nan 0.000 0.465 31 V N 2.781 122.817 119.914 0.203 0.000 2.277 31 V HA 0.607 4.722 4.120 -0.009 0.000 0.269 31 V C -0.106 176.069 176.094 0.136 0.000 1.036 31 V CA -0.735 61.642 62.300 0.127 0.000 0.821 31 V CB 0.692 32.565 31.823 0.083 0.000 1.052 31 V HN 0.830 nan 8.190 nan 0.000 0.462 32 A N 6.128 129.013 122.820 0.109 0.000 2.301 32 A HA 0.770 5.084 4.320 -0.009 0.000 0.298 32 A C -0.042 177.580 177.584 0.063 0.000 1.185 32 A CA -0.537 51.541 52.037 0.069 0.000 0.830 32 A CB 0.608 19.618 19.000 0.018 0.000 1.112 32 A HN 0.577 nan 8.150 nan 0.000 0.508 33 K N 1.651 122.099 120.400 0.079 0.000 2.316 33 K HA 0.573 4.887 4.320 -0.009 0.000 0.251 33 K C -1.311 175.348 176.600 0.100 0.000 0.934 33 K CA -0.611 55.737 56.287 0.102 0.000 0.802 33 K CB 2.278 34.898 32.500 0.201 0.000 1.171 33 K HN 0.392 nan 8.250 nan 0.000 0.426 34 V N 1.751 121.710 119.914 0.074 0.000 2.417 34 V HA 0.249 4.364 4.120 -0.009 0.000 0.291 34 V C -0.439 175.678 176.094 0.038 0.000 1.024 34 V CA -0.889 61.426 62.300 0.025 0.000 0.861 34 V CB 1.563 33.385 31.823 -0.002 0.000 0.985 34 V HN 0.859 nan 8.190 nan 0.000 0.436 35 C N 7.474 126.753 119.300 -0.034 0.000 2.293 35 C HA 0.760 5.214 4.460 -0.009 0.000 0.323 35 C C -0.054 174.777 174.990 -0.265 0.000 1.240 35 C CA -0.547 58.462 59.018 -0.015 0.000 1.497 35 C CB -0.046 27.690 27.740 -0.007 0.000 2.171 35 C HN 0.847 nan 8.230 nan 0.000 0.465 36 V N 4.841 124.597 119.914 -0.263 0.000 2.539 36 V HA 0.684 4.799 4.120 -0.009 0.000 0.292 36 V C 0.920 176.917 176.094 -0.162 0.000 1.045 36 V CA 0.434 62.527 62.300 -0.345 0.000 0.945 36 V CB 1.245 32.877 31.823 -0.319 0.000 0.993 36 V HN 0.903 nan 8.190 nan 0.000 0.464 37 T N -0.550 113.920 114.554 -0.141 0.000 3.057 37 T HA 0.315 4.659 4.350 -0.009 0.000 0.254 37 T C 1.539 176.206 174.700 -0.055 0.000 1.094 37 T CA 0.864 62.913 62.100 -0.085 0.000 1.088 37 T CB -0.073 68.745 68.868 -0.082 0.000 0.934 37 T HN 2.388 nan 8.240 nan 0.000 0.497 38 G N 1.476 110.246 108.800 -0.050 0.000 2.147 38 G HA2 -0.352 3.602 3.960 -0.009 0.000 0.244 38 G HA3 -0.352 3.602 3.960 -0.009 0.000 0.244 38 G C 0.573 175.466 174.900 -0.012 0.000 1.005 38 G CA 0.662 45.753 45.100 -0.015 0.000 0.713 38 G HN 0.646 nan 8.290 nan 0.000 0.515 39 Q N -0.591 119.172 119.800 -0.061 0.000 2.045 39 Q HA -0.135 4.200 4.340 -0.009 0.000 0.206 39 Q C 0.912 176.879 176.000 -0.054 0.000 0.991 39 Q CA 1.711 57.443 55.803 -0.117 0.000 0.851 39 Q CB -0.020 28.571 28.738 -0.245 0.000 0.911 39 Q HN 0.851 nan 8.270 nan 0.000 0.418 40 H N -0.956 118.124 119.070 0.016 0.000 2.499 40 H HA 0.183 4.734 4.556 -0.008 0.000 0.340 40 H C 0.709 176.048 175.328 0.017 0.000 1.148 40 H CA -1.053 55.005 56.048 0.016 0.000 1.215 40 H CB 1.214 30.986 29.762 0.018 0.000 1.529 40 H HN 0.173 nan 8.280 nan 0.000 0.510 41 R N 2.377 122.964 120.500 0.145 0.000 2.009 41 R HA -0.047 4.288 4.340 -0.009 0.000 0.213 41 R C 1.685 178.027 176.300 0.069 0.000 1.297 41 R CA 1.213 57.361 56.100 0.080 0.000 1.008 41 R CB -0.952 29.381 30.300 0.054 0.000 0.852 41 R HN 0.749 nan 8.270 nan 0.000 0.475 42 E N 0.369 120.600 120.200 0.052 0.000 2.106 42 E HA -0.091 4.253 4.350 -0.009 0.000 0.192 42 E C 2.073 178.702 176.600 0.049 0.000 0.984 42 E CA 1.134 57.558 56.400 0.041 0.000 0.806 42 E CB 0.091 29.805 29.700 0.024 0.000 0.750 42 E HN 0.246 nan 8.360 nan 0.000 0.458 43 M N 0.705 120.336 119.600 0.053 0.000 2.086 43 M HA -0.153 4.321 4.480 -0.009 0.000 0.261 43 M C 2.579 178.924 176.300 0.074 0.000 1.067 43 M CA 1.220 56.553 55.300 0.054 0.000 1.116 43 M CB -1.173 31.450 32.600 0.038 0.000 1.348 43 M HN 0.308 nan 8.290 nan 0.000 0.407 44 L N 0.320 121.603 121.223 0.100 0.000 2.141 44 L HA -0.204 4.130 4.340 -0.009 0.000 0.209 44 L C 1.686 178.620 176.870 0.106 0.000 1.094 44 L CA 1.537 56.444 54.840 0.112 0.000 0.763 44 L CB -0.421 41.725 42.059 0.145 0.000 0.908 44 L HN 0.185 nan 8.230 nan 0.000 0.437 45 D N -0.130 120.321 120.400 0.086 0.000 2.178 45 D HA -0.211 4.424 4.640 -0.009 0.000 0.201 45 D C 2.212 178.559 176.300 0.078 0.000 0.980 45 D CA 1.211 55.256 54.000 0.074 0.000 0.842 45 D CB -0.093 40.740 40.800 0.054 0.000 0.948 45 D HN 0.578 nan 8.370 nan 0.000 0.472 46 Q N 0.207 120.053 119.800 0.077 0.000 2.050 46 Q HA -0.094 4.241 4.340 -0.009 0.000 0.202 46 Q C 2.414 178.481 176.000 0.112 0.000 0.980 46 Q CA 1.070 56.922 55.803 0.082 0.000 0.840 46 Q CB -0.065 28.723 28.738 0.083 0.000 0.898 46 Q HN 0.203 nan 8.270 nan 0.000 0.424 47 V N 1.490 121.477 119.914 0.122 0.000 2.343 47 V HA -0.248 3.867 4.120 -0.009 0.000 0.247 47 V C 2.268 178.493 176.094 0.218 0.000 1.051 47 V CA 1.482 63.883 62.300 0.168 0.000 1.036 47 V CB -0.751 31.111 31.823 0.067 0.000 0.654 47 V HN 0.331 nan 8.190 nan 0.000 0.451 48 L N -0.086 121.237 121.223 0.165 0.000 2.081 48 L HA -0.222 4.112 4.340 -0.009 0.000 0.212 48 L C 2.650 179.614 176.870 0.156 0.000 1.080 48 L CA 1.834 56.774 54.840 0.167 0.000 0.754 48 L CB -0.747 41.392 42.059 0.133 0.000 0.893 48 L HN 0.435 nan 8.230 nan 0.000 0.433 49 E N -0.005 120.268 120.200 0.121 0.000 2.072 49 E HA -0.211 4.133 4.350 -0.009 0.000 0.190 49 E C 2.142 178.785 176.600 0.072 0.000 0.982 49 E CA 0.799 57.249 56.400 0.084 0.000 0.803 49 E CB -0.201 29.532 29.700 0.055 0.000 0.755 49 E HN 0.253 nan 8.360 nan 0.000 0.453 50 L N 0.317 121.588 121.223 0.080 0.000 2.079 50 L HA -0.155 4.180 4.340 -0.009 0.000 0.210 50 L C 1.536 178.309 176.870 -0.162 0.000 1.081 50 L CA 1.742 56.560 54.840 -0.037 0.000 0.752 50 L CB -0.287 41.754 42.059 -0.030 0.000 0.896 50 L HN -0.002 nan 8.230 nan 0.000 0.433 51 F N -0.071 119.904 119.950 0.041 0.000 2.695 51 F HA 0.192 4.714 4.527 -0.008 0.000 0.303 51 F C 1.361 177.176 175.800 0.026 0.000 1.091 51 F CA 0.351 58.370 58.000 0.030 0.000 1.300 51 F CB -0.373 38.638 39.000 0.018 0.000 1.071 51 F HN 0.188 nan 8.300 nan 0.000 0.578 52 S N 0.528 116.324 115.700 0.160 0.000 3.608 52 S HA -0.265 4.199 4.470 -0.009 0.000 0.382 52 S C -0.254 174.410 174.600 0.107 0.000 0.945 52 S CA 0.041 58.303 58.200 0.102 0.000 1.256 52 S CB -2.844 60.391 63.200 0.058 0.000 0.913 52 S HN 0.361 nan 8.310 nan 0.000 0.518 53 I N 1.391 122.037 120.570 0.126 0.000 2.336 53 I HA 0.394 4.559 4.170 -0.009 0.000 0.292 53 I C 0.333 176.495 176.117 0.076 0.000 0.991 53 I CA -0.382 60.983 61.300 0.107 0.000 1.227 53 I CB 1.899 39.985 38.000 0.144 0.000 1.366 53 I HN 0.331 nan 8.210 nan 0.000 0.466 54 T N 6.756 121.335 114.554 0.042 0.000 2.809 54 T HA 0.355 4.699 4.350 -0.009 0.000 0.296 54 T C -2.339 172.350 174.700 -0.018 0.000 1.015 54 T CA -1.268 60.839 62.100 0.010 0.000 0.954 54 T CB 1.107 69.972 68.868 -0.006 0.000 0.950 54 T HN 0.267 nan 8.240 nan 0.000 0.450 55 P HA 0.138 nan 4.420 nan 0.000 0.266 55 P C 0.408 177.627 177.300 -0.135 0.000 1.195 55 P CA -0.134 62.920 63.100 -0.076 0.000 0.768 55 P CB 0.686 32.337 31.700 -0.082 0.000 0.838 56 D N 0.903 121.181 120.400 -0.202 0.000 2.305 56 D HA 0.070 4.705 4.640 -0.009 0.000 0.206 56 D C 0.096 175.885 176.300 -0.851 0.000 0.974 56 D CA 1.199 54.903 54.000 -0.493 0.000 0.871 56 D CB 0.182 40.674 40.800 -0.513 0.000 0.947 56 D HN 0.317 nan 8.370 nan 0.000 0.516 57 F N 0.304 120.214 119.950 -0.067 0.000 2.591 57 F HA 0.289 4.812 4.527 -0.007 0.000 0.309 57 F C -0.468 175.278 175.800 -0.090 0.000 1.098 57 F CA -1.196 56.763 58.000 -0.068 0.000 0.937 57 F CB 2.263 41.222 39.000 -0.068 0.000 1.250 57 F HN -0.397 nan 8.300 nan 0.000 0.447 58 D N 3.079 123.543 120.400 0.107 0.000 2.575 58 D HA 0.344 4.978 4.640 -0.009 0.000 0.250 58 D C 0.221 176.540 176.300 0.030 0.000 1.279 58 D CA -0.280 53.735 54.000 0.026 0.000 0.925 58 D CB 1.600 42.397 40.800 -0.004 0.000 1.261 58 D HN 0.532 nan 8.370 nan 0.000 0.567 59 L N 2.939 124.165 121.223 0.004 0.000 2.217 59 L HA -0.008 4.327 4.340 -0.009 0.000 0.211 59 L C 0.876 177.744 176.870 -0.003 0.000 1.107 59 L CA 0.219 55.057 54.840 -0.003 0.000 0.783 59 L CB -0.519 41.524 42.059 -0.028 0.000 0.919 59 L HN 0.519 nan 8.230 nan 0.000 0.442 60 N N 0.565 119.262 118.700 -0.005 0.000 2.696 60 N HA -0.232 4.502 4.740 -0.009 0.000 0.256 60 N C 0.659 176.171 175.510 0.002 0.000 1.031 60 N CA 0.622 53.673 53.050 0.001 0.000 0.730 60 N CB -0.957 37.533 38.487 0.006 0.000 0.894 60 N HN 0.596 nan 8.380 nan 0.000 0.544 61 I N -3.087 117.481 120.570 -0.003 0.000 3.030 61 I HA 0.145 4.310 4.170 -0.009 0.000 0.270 61 I C 1.233 177.356 176.117 0.010 0.000 1.211 61 I CA -0.161 61.138 61.300 -0.001 0.000 1.479 61 I CB -0.073 37.920 38.000 -0.012 0.000 1.105 61 I HN 0.297 nan 8.210 nan 0.000 0.447 62 M N 3.897 123.507 119.600 0.017 0.000 2.323 62 M HA -0.038 4.436 4.480 -0.009 0.000 0.386 62 M C -0.034 176.284 176.300 0.030 0.000 1.525 62 M CA 1.017 56.337 55.300 0.033 0.000 0.914 62 M CB -0.505 32.121 32.600 0.044 0.000 2.042 62 M HN 0.599 nan 8.290 nan 0.000 0.483 63 E N 6.164 126.384 120.200 0.034 0.000 2.308 63 E HA 0.616 4.960 4.350 -0.009 0.000 0.275 63 E C -3.020 173.599 176.600 0.033 0.000 0.890 63 E CA -2.368 54.049 56.400 0.029 0.000 0.754 63 E CB 1.101 30.815 29.700 0.023 0.000 1.207 63 E HN 0.327 nan 8.360 nan 0.000 0.426 64 P HA 0.056 nan 4.420 nan 0.000 0.265 64 P C 0.814 178.132 177.300 0.029 0.000 1.193 64 P CA 1.608 64.724 63.100 0.027 0.000 0.765 64 P CB 0.642 32.354 31.700 0.020 0.000 0.823 65 G N 1.550 110.370 108.800 0.032 0.000 2.228 65 G HA2 -0.357 3.598 3.960 -0.009 0.000 0.270 65 G HA3 -0.357 3.598 3.960 -0.009 0.000 0.270 65 G C 0.419 175.343 174.900 0.041 0.000 0.976 65 G CA 0.288 45.409 45.100 0.036 0.000 0.636 65 G HN 0.689 nan 8.290 nan 0.000 0.542 66 Q N 1.627 121.451 119.800 0.040 0.000 2.326 66 Q HA 0.363 4.698 4.340 -0.009 0.000 0.314 66 Q C 1.323 177.351 176.000 0.047 0.000 1.091 66 Q CA 0.911 56.738 55.803 0.040 0.000 0.974 66 Q CB 0.285 29.044 28.738 0.036 0.000 1.220 66 Q HN 0.662 nan 8.270 nan 0.000 0.398 67 T N 0.269 114.852 114.554 0.048 0.000 2.816 67 T HA 0.215 4.559 4.350 -0.009 0.000 0.282 67 T C 1.381 176.109 174.700 0.047 0.000 0.993 67 T CA -0.681 61.454 62.100 0.058 0.000 0.994 67 T CB 0.512 69.418 68.868 0.064 0.000 1.025 67 T HN 0.678 nan 8.240 nan 0.000 0.529 68 L N 0.838 122.090 121.223 0.048 0.000 2.131 68 L HA -0.119 4.215 4.340 -0.009 0.000 0.210 68 L C 2.874 179.767 176.870 0.037 0.000 1.092 68 L CA 1.344 56.197 54.840 0.021 0.000 0.759 68 L CB -0.760 41.296 42.059 -0.005 0.000 0.903 68 L HN 0.721 nan 8.230 nan 0.000 0.435 69 N N 0.163 118.896 118.700 0.055 0.000 2.120 69 N HA -0.151 4.584 4.740 -0.009 0.000 0.188 69 N C 1.899 177.436 175.510 0.045 0.000 1.024 69 N CA 1.498 54.583 53.050 0.057 0.000 0.852 69 N CB -0.335 38.189 38.487 0.061 0.000 1.003 69 N HN 0.405 nan 8.380 nan 0.000 0.424 70 G N 1.496 110.319 108.800 0.039 0.000 2.402 70 G HA2 -0.149 3.805 3.960 -0.009 0.000 0.216 70 G HA3 -0.149 3.805 3.960 -0.009 0.000 0.216 70 G C 1.781 176.694 174.900 0.022 0.000 1.162 70 G CA 0.446 45.564 45.100 0.030 0.000 0.777 70 G HN 0.113 nan 8.290 nan 0.000 0.539 71 V N 1.001 120.926 119.914 0.019 0.000 2.255 71 V HA -0.202 3.912 4.120 -0.009 0.000 0.247 71 V C 3.170 179.265 176.094 0.001 0.000 1.051 71 V CA 2.445 64.748 62.300 0.004 0.000 1.018 71 V CB -1.006 30.814 31.823 -0.004 0.000 0.641 71 V HN 0.383 nan 8.190 nan 0.000 0.445 72 T N -0.652 113.912 114.554 0.016 0.000 2.746 72 T HA -0.216 4.128 4.350 -0.009 0.000 0.267 72 T C 2.149 176.857 174.700 0.014 0.000 1.039 72 T CA 1.902 64.016 62.100 0.022 0.000 1.142 72 T CB -0.345 68.564 68.868 0.068 0.000 0.866 72 T HN 0.535 nan 8.240 nan 0.000 0.444 73 S N 0.921 116.636 115.700 0.026 0.000 2.353 73 S HA -0.166 4.299 4.470 -0.009 0.000 0.222 73 S C 2.049 176.655 174.600 0.009 0.000 1.035 73 S CA 1.405 59.620 58.200 0.025 0.000 1.025 73 S CB -0.253 62.965 63.200 0.030 0.000 0.902 73 S HN 0.456 nan 8.310 nan 0.000 0.440 74 K N 0.320 120.722 120.400 0.003 0.000 2.097 74 K HA -0.020 4.295 4.320 -0.009 0.000 0.206 74 K C 2.106 178.694 176.600 -0.020 0.000 1.049 74 K CA 1.676 57.960 56.287 -0.005 0.000 0.933 74 K CB -0.361 32.137 32.500 -0.004 0.000 0.717 74 K HN 0.484 nan 8.250 nan 0.000 0.442 75 I N 1.076 121.628 120.570 -0.030 0.000 2.202 75 I HA -0.279 3.886 4.170 -0.009 0.000 0.242 75 I C 2.320 178.401 176.117 -0.061 0.000 1.091 75 I CA 1.064 62.332 61.300 -0.054 0.000 1.368 75 I CB -0.304 37.655 38.000 -0.068 0.000 1.058 75 I HN 0.131 nan 8.210 nan 0.000 0.410 76 L N 0.419 121.613 121.223 -0.049 0.000 2.012 76 L HA -0.257 4.077 4.340 -0.009 0.000 0.210 76 L C 2.599 179.464 176.870 -0.010 0.000 1.073 76 L CA 1.643 56.464 54.840 -0.032 0.000 0.748 76 L CB -0.442 41.624 42.059 0.013 0.000 0.891 76 L HN 0.294 nan 8.230 nan 0.000 0.431 77 L N -1.040 120.179 121.223 -0.006 0.000 2.056 77 L HA -0.111 4.224 4.340 -0.009 0.000 0.207 77 L C 2.638 179.493 176.870 -0.024 0.000 1.078 77 L CA 1.336 56.172 54.840 -0.007 0.000 0.749 77 L CB -1.079 40.978 42.059 -0.003 0.000 0.901 77 L HN 0.306 nan 8.230 nan 0.000 0.433 78 G N -0.575 108.206 108.800 -0.033 0.000 2.408 78 G HA2 -0.217 3.737 3.960 -0.009 0.000 0.217 78 G HA3 -0.217 3.737 3.960 -0.009 0.000 0.217 78 G C 1.589 176.442 174.900 -0.078 0.000 1.150 78 G CA 0.274 45.347 45.100 -0.046 0.000 0.776 78 G HN 0.083 nan 8.290 nan 0.000 0.542 79 M N 0.357 119.905 119.600 -0.086 0.000 2.358 79 M HA -0.045 4.430 4.480 -0.009 0.000 0.264 79 M C 2.405 178.639 176.300 -0.110 0.000 1.064 79 M CA 1.002 56.231 55.300 -0.119 0.000 1.093 79 M CB -0.651 31.881 32.600 -0.112 0.000 1.401 79 M HN 0.366 nan 8.290 nan 0.000 0.440 80 Q N 0.951 120.710 119.800 -0.069 0.000 2.061 80 Q HA -0.251 4.084 4.340 -0.009 0.000 0.204 80 Q C 1.978 177.934 176.000 -0.073 0.000 0.984 80 Q CA 2.271 58.043 55.803 -0.052 0.000 0.846 80 Q CB -0.288 28.434 28.738 -0.027 0.000 0.902 80 Q HN 0.450 nan 8.270 nan 0.000 0.421 81 Q N -0.728 119.023 119.800 -0.081 0.000 2.123 81 Q HA -0.034 4.300 4.340 -0.009 0.000 0.199 81 Q C 1.927 177.838 176.000 -0.149 0.000 0.966 81 Q CA 1.745 57.498 55.803 -0.083 0.000 0.845 81 Q CB -0.372 28.336 28.738 -0.050 0.000 0.907 81 Q HN 0.319 nan 8.270 nan 0.000 0.439 82 V N 0.760 120.522 119.914 -0.254 0.000 2.261 82 V HA -0.269 3.845 4.120 -0.009 0.000 0.246 82 V C 2.381 178.271 176.094 -0.341 0.000 1.047 82 V CA 1.924 63.919 62.300 -0.508 0.000 1.015 82 V CB -0.707 30.708 31.823 -0.680 0.000 0.642 82 V HN 0.380 nan 8.190 nan 0.000 0.446 83 L N -0.144 120.949 121.223 -0.216 0.000 2.083 83 L HA -0.138 4.197 4.340 -0.009 0.000 0.209 83 L C 2.552 179.370 176.870 -0.088 0.000 1.083 83 L CA 1.601 56.361 54.840 -0.134 0.000 0.752 83 L CB -0.669 41.334 42.059 -0.093 0.000 0.899 83 L HN 0.303 nan 8.230 nan 0.000 0.433 84 S N -0.466 115.187 115.700 -0.078 0.000 2.406 84 S HA -0.122 4.342 4.470 -0.009 0.000 0.228 84 S C 2.191 176.771 174.600 -0.034 0.000 1.020 84 S CA 1.334 59.506 58.200 -0.047 0.000 0.965 84 S CB -0.056 63.121 63.200 -0.039 0.000 0.798 84 S HN 0.625 nan 8.310 nan 0.000 0.488 85 S N 1.346 117.019 115.700 -0.044 0.000 2.404 85 S HA 0.110 4.574 4.470 -0.009 0.000 0.223 85 S C 1.632 176.242 174.600 0.016 0.000 1.040 85 S CA 0.285 58.484 58.200 -0.002 0.000 0.957 85 S CB -0.235 62.982 63.200 0.029 0.000 0.826 85 S HN 0.224 nan 8.310 nan 0.000 0.491 86 E N 1.224 121.415 120.200 -0.015 0.000 2.112 86 E HA 0.032 4.377 4.350 -0.009 0.000 0.190 86 E C 0.181 176.791 176.600 0.015 0.000 0.979 86 E CA 0.396 56.812 56.400 0.026 0.000 0.814 86 E CB -0.511 29.197 29.700 0.013 0.000 0.762 86 E HN 0.702 nan 8.360 nan 0.000 0.460 87 Q N 0.753 120.546 119.800 -0.012 0.000 2.447 87 Q HA -0.152 4.183 4.340 -0.009 0.000 0.348 87 Q C -2.288 173.721 176.000 0.015 0.000 1.421 87 Q CA -0.005 55.797 55.803 -0.001 0.000 0.978 87 Q CB -1.332 27.409 28.738 0.005 0.000 1.191 87 Q HN 0.237 nan 8.270 nan 0.000 0.371 88 P HA 0.002 nan 4.420 nan 0.000 0.274 88 P C 0.105 177.432 177.300 0.045 0.000 1.237 88 P CA -0.137 62.986 63.100 0.037 0.000 0.793 88 P CB 0.676 32.396 31.700 0.032 0.000 0.977 89 D N -0.380 120.058 120.400 0.064 0.000 2.234 89 D HA 0.018 4.653 4.640 -0.009 0.000 0.205 89 D C 0.472 176.828 176.300 0.094 0.000 0.962 89 D CA 1.127 55.170 54.000 0.073 0.000 0.855 89 D CB 0.375 41.222 40.800 0.079 0.000 0.951 89 D HN 0.102 nan 8.370 nan 0.000 0.500 90 V N 0.376 120.347 119.914 0.095 0.000 3.012 90 V HA 0.334 4.449 4.120 -0.009 0.000 0.307 90 V C -1.480 174.659 176.094 0.074 0.000 1.166 90 V CA -0.745 61.619 62.300 0.107 0.000 0.974 90 V CB 2.652 34.553 31.823 0.129 0.000 1.040 90 V HN -0.258 nan 8.190 nan 0.000 0.428 91 V N 6.978 126.934 119.914 0.070 0.000 2.417 91 V HA 0.529 4.644 4.120 -0.009 0.000 0.291 91 V C -0.236 175.899 176.094 0.068 0.000 1.024 91 V CA -0.506 61.821 62.300 0.045 0.000 0.861 91 V CB 1.508 33.337 31.823 0.010 0.000 0.985 91 V HN 0.695 nan 8.190 nan 0.000 0.436 92 L N 6.246 127.509 121.223 0.068 0.000 2.296 92 L HA 0.759 5.093 4.340 -0.009 0.000 0.286 92 L C -0.300 176.642 176.870 0.120 0.000 1.023 92 L CA -0.679 54.222 54.840 0.103 0.000 0.812 92 L CB 1.779 43.881 42.059 0.071 0.000 1.223 92 L HN 0.603 nan 8.230 nan 0.000 0.421 93 V N -0.769 119.238 119.914 0.155 0.000 3.001 93 V HA 0.594 4.709 4.120 -0.009 0.000 0.314 93 V C -0.979 175.278 176.094 0.272 0.000 1.099 93 V CA -0.692 61.713 62.300 0.174 0.000 0.989 93 V CB 2.148 34.022 31.823 0.084 0.000 1.040 93 V HN 0.775 nan 8.190 nan 0.000 0.434 94 H N 0.746 119.916 119.070 0.167 0.000 2.538 94 H HA 0.622 5.172 4.556 -0.009 0.000 0.353 94 H C 0.534 175.963 175.328 0.168 0.000 1.109 94 H CA 0.729 56.865 56.048 0.146 0.000 1.192 94 H CB 1.637 31.417 29.762 0.030 0.000 1.555 94 H HN 1.521 nan 8.280 nan 0.000 0.518 95 G N 4.698 113.267 108.800 -0.386 0.000 2.561 95 G HA2 -0.345 3.610 3.960 -0.009 0.000 0.289 95 G HA3 -0.345 3.610 3.960 -0.009 0.000 0.289 95 G C -0.096 174.896 174.900 0.153 0.000 1.169 95 G CA 0.878 45.891 45.100 -0.145 0.000 0.980 95 G HN 0.806 nan 8.290 nan 0.000 0.550 96 D N -0.054 120.405 120.400 0.098 0.000 2.837 96 D HA 0.433 5.067 4.640 -0.009 0.000 0.340 96 D C 0.731 177.044 176.300 0.023 0.000 1.451 96 D CA 0.872 54.906 54.000 0.056 0.000 0.798 96 D CB -0.308 40.508 40.800 0.027 0.000 1.169 96 D HN 0.931 nan 8.370 nan 0.000 0.449 97 T N -4.532 110.047 114.554 0.041 0.000 2.923 97 T HA 0.665 5.010 4.350 -0.009 0.000 0.281 97 T C 1.512 176.213 174.700 0.003 0.000 0.995 97 T CA -0.231 61.870 62.100 0.003 0.000 0.985 97 T CB 1.694 70.564 68.868 0.003 0.000 1.114 97 T HN -0.011 nan 8.240 nan 0.000 0.548 98 A N 0.502 123.305 122.820 -0.027 0.000 1.933 98 A HA 0.023 4.337 4.320 -0.009 0.000 0.218 98 A C 2.394 179.983 177.584 0.007 0.000 1.175 98 A CA 2.104 54.141 52.037 0.000 0.000 0.628 98 A CB -1.768 17.212 19.000 -0.033 0.000 0.814 98 A HN 0.908 nan 8.150 nan 0.000 0.444 99 T N -0.128 114.412 114.554 -0.023 0.000 2.746 99 T HA -0.117 4.227 4.350 -0.009 0.000 0.267 99 T C 2.041 176.731 174.700 -0.018 0.000 1.039 99 T CA 1.918 63.999 62.100 -0.032 0.000 1.142 99 T CB -0.551 68.300 68.868 -0.028 0.000 0.866 99 T HN 0.584 nan 8.240 nan 0.000 0.444 100 T N 1.987 116.556 114.554 0.025 0.000 2.635 100 T HA -0.117 4.228 4.350 -0.009 0.000 0.267 100 T C 1.563 176.254 174.700 -0.015 0.000 1.040 100 T CA 1.429 63.545 62.100 0.027 0.000 1.156 100 T CB -0.576 68.328 68.868 0.060 0.000 0.863 100 T HN 0.362 nan 8.240 nan 0.000 0.430 101 F N 2.153 122.035 119.950 -0.114 0.000 2.113 101 F HA 0.128 4.650 4.527 -0.008 0.000 0.297 101 F C 2.479 178.204 175.800 -0.124 0.000 1.103 101 F CA 0.830 58.748 58.000 -0.137 0.000 1.248 101 F CB -0.865 38.057 39.000 -0.129 0.000 0.999 101 F HN 0.138 nan 8.300 nan 0.000 0.475 102 A N 0.480 123.068 122.820 -0.385 0.000 1.933 102 A HA -0.055 4.259 4.320 -0.009 0.000 0.218 102 A C 2.404 179.749 177.584 -0.398 0.000 1.175 102 A CA 1.809 53.572 52.037 -0.456 0.000 0.628 102 A CB -1.552 17.340 19.000 -0.180 0.000 0.814 102 A HN 0.517 nan 8.150 nan 0.000 0.444 103 A N -0.673 121.988 122.820 -0.265 0.000 1.930 103 A HA -0.020 4.295 4.320 -0.009 0.000 0.217 103 A C 2.395 179.839 177.584 -0.234 0.000 1.175 103 A CA 1.891 53.807 52.037 -0.201 0.000 0.627 103 A CB -0.715 18.214 19.000 -0.118 0.000 0.815 103 A HN 0.446 nan 8.150 nan 0.000 0.443 104 S N -0.582 114.945 115.700 -0.288 0.000 2.402 104 S HA -0.086 4.379 4.470 -0.009 0.000 0.229 104 S C 1.787 176.179 174.600 -0.346 0.000 1.021 104 S CA 1.270 59.315 58.200 -0.260 0.000 0.974 104 S CB -0.281 62.788 63.200 -0.219 0.000 0.800 104 S HN 0.460 nan 8.310 nan 0.000 0.484 105 L N 1.913 122.762 121.223 -0.624 0.000 2.072 105 L HA 0.161 4.495 4.340 -0.009 0.000 0.205 105 L C 2.372 178.876 176.870 -0.609 0.000 1.079 105 L CA 1.631 56.040 54.840 -0.717 0.000 0.752 105 L CB -1.068 40.377 42.059 -1.022 0.000 0.906 105 L HN 0.227 nan 8.230 nan 0.000 0.436 106 A N -0.385 122.192 122.820 -0.404 0.000 1.908 106 A HA -0.157 4.158 4.320 -0.009 0.000 0.218 106 A C 2.441 179.960 177.584 -0.108 0.000 1.181 106 A CA 1.934 53.855 52.037 -0.192 0.000 0.627 106 A CB -1.162 17.758 19.000 -0.133 0.000 0.818 106 A HN 0.561 nan 8.150 nan 0.000 0.445 107 A N -1.495 121.255 122.820 -0.117 0.000 1.877 107 A HA -0.119 4.196 4.320 -0.009 0.000 0.216 107 A C 2.150 179.740 177.584 0.010 0.000 1.186 107 A CA 1.691 53.702 52.037 -0.045 0.000 0.620 107 A CB -0.904 18.072 19.000 -0.039 0.000 0.822 107 A HN 0.712 nan 8.150 nan 0.000 0.443 108 Y N -0.457 119.747 120.300 -0.160 0.000 2.165 108 Y HA -0.290 4.262 4.550 0.003 0.000 0.286 108 Y C 2.096 178.011 175.900 0.025 0.000 1.155 108 Y CA 1.694 59.732 58.100 -0.103 0.000 1.164 108 Y CB -0.654 37.699 38.460 -0.178 0.000 0.978 108 Y HN 0.483 nan 8.280 nan 0.000 0.513 109 Y N -0.897 119.362 120.300 -0.067 0.000 2.403 109 Y HA -0.212 4.330 4.550 -0.013 0.000 0.291 109 Y C 1.879 177.691 175.900 -0.148 0.000 1.143 109 Y CA 0.426 58.438 58.100 -0.148 0.000 1.257 109 Y CB 0.126 38.544 38.460 -0.071 0.000 0.984 109 Y HN 0.183 nan 8.280 nan 0.000 0.550 110 Q N -0.357 119.463 119.800 0.033 0.000 2.247 110 Q HA 0.027 4.361 4.340 -0.009 0.000 0.211 110 Q C -0.008 175.972 176.000 -0.033 0.000 0.861 110 Q CA 0.222 56.020 55.803 -0.008 0.000 0.949 110 Q CB 0.692 29.427 28.738 -0.005 0.000 1.115 110 Q HN 0.523 nan 8.270 nan 0.000 0.507 111 Q N 0.297 120.060 119.800 -0.060 0.000 2.475 111 Q HA -0.190 4.145 4.340 -0.009 0.000 0.280 111 Q C -0.664 175.340 176.000 0.007 0.000 1.234 111 Q CA 0.426 56.202 55.803 -0.044 0.000 0.873 111 Q CB -1.724 26.978 28.738 -0.060 0.000 1.256 111 Q HN 0.361 nan 8.270 nan 0.000 0.475 112 I N 1.102 121.684 120.570 0.021 0.000 2.336 112 I HA 0.293 4.458 4.170 -0.009 0.000 0.292 112 I C -1.887 174.265 176.117 0.057 0.000 0.991 112 I CA -2.355 58.966 61.300 0.035 0.000 1.227 112 I CB 1.143 39.156 38.000 0.021 0.000 1.366 112 I HN -0.146 nan 8.210 nan 0.000 0.466 113 P HA 0.040 nan 4.420 nan 0.000 0.266 113 P C -0.824 176.545 177.300 0.114 0.000 1.195 113 P CA -0.006 63.152 63.100 0.097 0.000 0.768 113 P CB 0.540 32.343 31.700 0.172 0.000 0.838 114 V N 2.911 122.876 119.914 0.085 0.000 2.555 114 V HA 0.653 4.768 4.120 -0.009 0.000 0.302 114 V C 0.690 176.871 176.094 0.144 0.000 1.038 114 V CA -0.437 61.909 62.300 0.077 0.000 0.887 114 V CB 1.915 33.730 31.823 -0.014 0.000 0.991 114 V HN 0.709 nan 8.190 nan 0.000 0.434 115 G N 1.615 110.533 108.800 0.196 0.000 2.368 115 G HA2 0.485 4.440 3.960 -0.009 0.000 0.320 115 G HA3 0.485 4.440 3.960 -0.009 0.000 0.320 115 G C -0.852 174.199 174.900 0.252 0.000 1.158 115 G CA -0.303 44.947 45.100 0.249 0.000 0.912 115 G HN 0.838 nan 8.290 nan 0.000 0.456 116 H N 3.045 122.134 119.070 0.032 0.000 2.638 116 H HA 0.396 4.946 4.556 -0.009 0.000 0.303 116 H C -0.647 174.787 175.328 0.176 0.000 1.034 116 H CA -0.635 55.439 56.048 0.045 0.000 1.225 116 H CB 1.290 31.007 29.762 -0.075 0.000 1.394 116 H HN 0.222 nan 8.280 nan 0.000 0.477 117 V N 5.397 125.403 119.914 0.153 0.000 2.583 117 V HA -0.008 4.107 4.120 -0.009 0.000 0.287 117 V C 0.839 176.738 176.094 -0.325 0.000 1.051 117 V CA -0.050 62.283 62.300 0.056 0.000 1.010 117 V CB 1.061 32.955 31.823 0.117 0.000 0.988 117 V HN 1.028 nan 8.190 nan 0.000 0.478 118 E N 1.749 121.817 120.200 -0.220 0.000 2.358 118 E HA -0.183 4.162 4.350 -0.009 0.000 0.246 118 E C 0.071 176.436 176.600 -0.391 0.000 1.127 118 E CA 0.333 56.569 56.400 -0.275 0.000 0.726 118 E CB -0.723 28.749 29.700 -0.381 0.000 1.272 118 E HN 1.009 nan 8.360 nan 0.000 0.390 119 A N -0.105 122.502 122.820 -0.356 0.000 2.302 119 A HA 0.654 4.968 4.320 -0.009 0.000 0.285 119 A C 1.478 178.997 177.584 -0.109 0.000 1.105 119 A CA 0.638 52.474 52.037 -0.336 0.000 0.816 119 A CB 0.931 19.820 19.000 -0.186 0.000 1.067 119 A HN 1.165 nan 8.150 nan 0.000 0.489 120 G N -0.074 108.692 108.800 -0.056 0.000 2.157 120 G HA2 -0.167 3.788 3.960 -0.009 0.000 0.239 120 G HA3 -0.167 3.788 3.960 -0.009 0.000 0.239 120 G C -0.000 174.896 174.900 -0.005 0.000 0.982 120 G CA 0.180 45.264 45.100 -0.025 0.000 0.650 120 G HN 0.766 nan 8.290 nan 0.000 0.527 121 L N 1.151 122.371 121.223 -0.006 0.000 2.360 121 L HA 0.620 4.955 4.340 -0.009 0.000 0.276 121 L C 0.736 177.613 176.870 0.012 0.000 1.121 121 L CA -0.354 54.490 54.840 0.007 0.000 0.845 121 L CB 0.597 42.658 42.059 0.002 0.000 1.143 121 L HN 0.090 nan 8.230 nan 0.000 0.452 122 R N 1.042 121.551 120.500 0.015 0.000 2.774 122 R HA 0.451 4.785 4.340 -0.009 0.000 0.272 122 R C 0.322 176.630 176.300 0.013 0.000 1.000 122 R CA -0.364 55.743 56.100 0.012 0.000 0.906 122 R CB 1.915 32.222 30.300 0.012 0.000 1.227 122 R HN 0.678 nan 8.270 nan 0.000 0.468 123 T N -4.130 110.431 114.554 0.011 0.000 2.969 123 T HA 0.198 4.542 4.350 -0.009 0.000 0.258 123 T C 1.076 175.783 174.700 0.013 0.000 0.962 123 T CA 0.618 62.727 62.100 0.015 0.000 0.903 123 T CB 0.610 69.489 68.868 0.019 0.000 1.177 123 T HN 0.848 nan 8.240 nan 0.000 0.511 124 G N 1.787 110.591 108.800 0.006 0.000 2.159 124 G HA2 -0.230 3.725 3.960 -0.009 0.000 0.256 124 G HA3 -0.230 3.725 3.960 -0.009 0.000 0.256 124 G C -0.117 174.786 174.900 0.005 0.000 0.977 124 G CA 0.112 45.214 45.100 0.003 0.000 0.652 124 G HN 0.847 nan 8.290 nan 0.000 0.531 125 N N 0.189 118.893 118.700 0.007 0.000 2.540 125 N HA 0.413 5.148 4.740 -0.009 0.000 0.275 125 N C 1.416 176.912 175.510 -0.022 0.000 1.053 125 N CA -0.419 52.641 53.050 0.017 0.000 0.876 125 N CB 0.865 39.386 38.487 0.055 0.000 1.284 125 N HN 0.509 nan 8.380 nan 0.000 0.518 126 I N 0.332 120.825 120.570 -0.128 0.000 2.916 126 I HA -0.043 4.121 4.170 -0.009 0.000 0.267 126 I C -0.040 175.908 176.117 -0.281 0.000 1.263 126 I CA 1.058 62.206 61.300 -0.253 0.000 1.471 126 I CB -0.260 37.516 38.000 -0.374 0.000 1.089 126 I HN 0.337 nan 8.210 nan 0.000 0.468 127 Y N 0.779 121.153 120.300 0.123 0.000 2.524 127 Y HA 0.374 4.919 4.550 -0.009 0.000 0.266 127 Y C 0.823 176.806 175.900 0.138 0.000 1.180 127 Y CA -0.359 57.819 58.100 0.129 0.000 1.244 127 Y CB 0.452 38.894 38.460 -0.031 0.000 1.125 127 Y HN 0.182 nan 8.280 nan 0.000 0.524 128 S N 1.774 117.590 115.700 0.192 0.000 2.382 128 S HA 0.260 4.725 4.470 -0.009 0.000 0.228 128 S C -3.104 171.548 174.600 0.087 0.000 0.996 128 S CA -1.141 57.145 58.200 0.143 0.000 1.094 128 S CB 0.674 63.940 63.200 0.109 0.000 1.209 128 S HN -0.097 nan 8.310 nan 0.000 0.420 129 P HA 0.397 nan 4.420 nan 0.000 0.278 129 P C -1.182 176.218 177.300 0.167 0.000 1.238 129 P CA -0.347 62.824 63.100 0.117 0.000 0.794 129 P CB 0.562 32.299 31.700 0.062 0.000 0.955 130 W N 5.595 126.910 121.300 0.025 0.000 2.656 130 W HA 0.457 5.111 4.660 -0.009 0.000 0.327 130 W C -1.864 174.676 176.519 0.034 0.000 1.041 130 W CA -2.086 55.277 57.345 0.029 0.000 1.229 130 W CB 1.876 31.395 29.460 0.098 0.000 1.397 130 W HN 0.288 nan 8.180 nan 0.000 0.479 131 P HA 0.049 nan 4.420 nan 0.000 0.257 131 P C 0.503 177.594 177.300 -0.348 0.000 1.281 131 P CA 0.563 63.117 63.100 -0.910 0.000 0.826 131 P CB 0.654 31.741 31.700 -1.021 0.000 1.237 132 E N 1.205 121.285 120.200 -0.201 0.000 2.065 132 E HA -0.244 4.100 4.350 -0.009 0.000 0.201 132 E C 1.976 178.531 176.600 -0.075 0.000 1.016 132 E CA 1.702 58.043 56.400 -0.100 0.000 0.818 132 E CB -0.636 29.040 29.700 -0.041 0.000 0.749 132 E HN 0.313 nan 8.360 nan 0.000 0.453 133 E N -0.114 120.054 120.200 -0.054 0.000 2.085 133 E HA -0.145 4.200 4.350 -0.009 0.000 0.194 133 E C 2.077 178.624 176.600 -0.088 0.000 0.994 133 E CA 1.705 58.076 56.400 -0.048 0.000 0.801 133 E CB -0.734 28.950 29.700 -0.028 0.000 0.743 133 E HN 0.272 nan 8.360 nan 0.000 0.453 134 G N 0.294 109.015 108.800 -0.131 0.000 2.404 134 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.215 134 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.215 134 G C 1.547 176.312 174.900 -0.225 0.000 1.174 134 G CA 0.818 45.810 45.100 -0.180 0.000 0.780 134 G HN 0.221 nan 8.290 nan 0.000 0.537 135 N N 1.109 119.686 118.700 -0.206 0.000 2.104 135 N HA -0.125 4.609 4.740 -0.009 0.000 0.190 135 N C 2.351 177.788 175.510 -0.123 0.000 1.024 135 N CA 1.558 54.498 53.050 -0.183 0.000 0.853 135 N CB -0.384 38.046 38.487 -0.095 0.000 1.008 135 N HN 0.617 nan 8.380 nan 0.000 0.424 136 R N 0.808 121.270 120.500 -0.063 0.000 2.119 136 R HA 0.096 4.431 4.340 -0.009 0.000 0.222 136 R C 1.924 178.220 176.300 -0.006 0.000 1.088 136 R CA 0.969 57.076 56.100 0.012 0.000 0.984 136 R CB -0.203 30.150 30.300 0.089 0.000 0.884 136 R HN 0.099 nan 8.270 nan 0.000 0.447 137 K N 1.120 121.491 120.400 -0.048 0.000 2.103 137 K HA 0.032 4.346 4.320 -0.009 0.000 0.204 137 K C 2.106 178.662 176.600 -0.073 0.000 1.052 137 K CA 0.745 57.013 56.287 -0.033 0.000 0.945 137 K CB 0.043 32.515 32.500 -0.046 0.000 0.722 137 K HN 0.171 nan 8.250 nan 0.000 0.443 138 L N 0.081 121.188 121.223 -0.193 0.000 2.027 138 L HA -0.155 4.179 4.340 -0.009 0.000 0.206 138 L C 2.334 179.150 176.870 -0.090 0.000 1.074 138 L CA 1.372 56.035 54.840 -0.294 0.000 0.745 138 L CB -0.590 40.950 42.059 -0.865 0.000 0.898 138 L HN 0.203 nan 8.230 nan 0.000 0.433 139 T N 0.068 114.591 114.554 -0.052 0.000 2.720 139 T HA -0.222 4.123 4.350 -0.009 0.000 0.268 139 T C 2.018 176.612 174.700 -0.177 0.000 1.037 139 T CA 1.360 63.402 62.100 -0.096 0.000 1.144 139 T CB -0.311 68.317 68.868 -0.399 0.000 0.864 139 T HN 0.452 nan 8.240 nan 0.000 0.444 140 A N 1.659 124.410 122.820 -0.114 0.000 1.917 140 A HA -0.011 4.303 4.320 -0.009 0.000 0.219 140 A C 2.641 180.200 177.584 -0.042 0.000 1.182 140 A CA 2.056 54.051 52.037 -0.070 0.000 0.633 140 A CB -1.193 17.768 19.000 -0.066 0.000 0.819 140 A HN 0.544 nan 8.150 nan 0.000 0.448 141 A N -1.030 121.835 122.820 0.075 0.000 2.131 141 A HA 0.091 4.405 4.320 -0.009 0.000 0.220 141 A C 1.723 179.299 177.584 -0.014 0.000 1.158 141 A CA 1.418 53.531 52.037 0.128 0.000 0.665 141 A CB -0.403 18.623 19.000 0.043 0.000 0.795 141 A HN 0.507 nan 8.150 nan 0.000 0.460 142 L N -0.772 120.396 121.223 -0.092 0.000 2.959 142 L HA 0.148 4.482 4.340 -0.009 0.000 0.259 142 L C -0.068 176.723 176.870 -0.131 0.000 1.185 142 L CA -0.303 54.433 54.840 -0.173 0.000 0.998 142 L CB 0.336 42.257 42.059 -0.230 0.000 1.337 142 L HN 0.046 nan 8.230 nan 0.000 0.555 143 T N -0.560 113.891 114.554 -0.173 0.000 2.909 143 T HA 0.133 4.478 4.350 -0.009 0.000 0.286 143 T C 0.644 175.128 174.700 -0.359 0.000 1.002 143 T CA -0.101 61.820 62.100 -0.298 0.000 1.074 143 T CB 2.537 71.112 68.868 -0.489 0.000 0.984 143 T HN 0.045 nan 8.240 nan 0.000 0.495 144 Q N 1.469 121.065 119.800 -0.340 0.000 2.387 144 Q HA 0.148 4.483 4.340 -0.009 0.000 0.212 144 Q C -0.817 174.830 176.000 -0.589 0.000 0.925 144 Q CA 1.035 56.591 55.803 -0.413 0.000 0.901 144 Q CB 0.309 28.794 28.738 -0.421 0.000 1.020 144 Q HN 0.749 nan 8.270 nan 0.000 0.545 145 Y N 1.610 121.693 120.300 -0.361 0.000 2.356 145 Y HA 0.388 4.932 4.550 -0.011 0.000 0.334 145 Y C -0.678 174.787 175.900 -0.724 0.000 0.958 145 Y CA -0.985 56.837 58.100 -0.464 0.000 1.196 145 Y CB 1.041 39.093 38.460 -0.680 0.000 1.137 145 Y HN 0.080 nan 8.280 nan 0.000 0.485 146 H N 5.102 124.044 119.070 -0.212 0.000 2.690 146 H HA 0.210 4.761 4.556 -0.008 0.000 0.289 146 H C -1.052 174.182 175.328 -0.156 0.000 1.089 146 H CA -0.561 55.365 56.048 -0.203 0.000 1.299 146 H CB 0.474 30.133 29.762 -0.173 0.000 1.405 146 H HN 0.618 nan 8.280 nan 0.000 0.463 147 F N 2.098 122.154 119.950 0.178 0.000 2.406 147 F HA 0.326 4.848 4.527 -0.009 0.000 0.358 147 F C 0.879 176.698 175.800 0.031 0.000 1.161 147 F CA -0.808 57.269 58.000 0.127 0.000 1.185 147 F CB 0.612 39.640 39.000 0.046 0.000 1.421 147 F HN 0.493 nan 8.300 nan 0.000 0.576 148 A N 5.358 128.302 122.820 0.207 0.000 2.366 148 A HA 0.412 4.726 4.320 -0.009 0.000 0.272 148 A C -1.592 176.055 177.584 0.104 0.000 1.135 148 A CA -1.430 50.666 52.037 0.097 0.000 0.804 148 A CB 0.483 19.517 19.000 0.057 0.000 1.064 148 A HN 0.410 nan 8.150 nan 0.000 0.499 149 P HA -0.031 nan 4.420 nan 0.000 0.217 149 P C 0.688 178.029 177.300 0.069 0.000 1.151 149 P CA 1.835 64.988 63.100 0.089 0.000 0.828 149 P CB -0.036 31.732 31.700 0.113 0.000 0.788 150 T N -5.303 109.276 114.554 0.042 0.000 2.838 150 T HA 0.338 4.683 4.350 -0.009 0.000 0.292 150 T C 0.559 175.253 174.700 -0.011 0.000 1.113 150 T CA -0.678 61.413 62.100 -0.015 0.000 1.008 150 T CB 1.191 70.014 68.868 -0.074 0.000 1.259 150 T HN -0.280 nan 8.240 nan 0.000 0.520 151 D N 0.727 121.108 120.400 -0.032 0.000 2.144 151 D HA -0.058 4.577 4.640 -0.009 0.000 0.199 151 D C 1.983 178.270 176.300 -0.020 0.000 0.984 151 D CA 1.458 55.443 54.000 -0.025 0.000 0.834 151 D CB -0.358 40.423 40.800 -0.031 0.000 0.955 151 D HN 0.648 nan 8.370 nan 0.000 0.465 152 T N 0.290 114.832 114.554 -0.020 0.000 2.746 152 T HA -0.103 4.242 4.350 -0.009 0.000 0.267 152 T C 2.206 176.906 174.700 0.001 0.000 1.039 152 T CA 1.218 63.314 62.100 -0.006 0.000 1.142 152 T CB -0.138 68.734 68.868 0.006 0.000 0.866 152 T HN 0.037 nan 8.240 nan 0.000 0.444 153 S N 0.766 116.470 115.700 0.007 0.000 2.356 153 S HA -0.111 4.354 4.470 -0.009 0.000 0.223 153 S C 2.088 176.680 174.600 -0.013 0.000 1.032 153 S CA 1.126 59.329 58.200 0.004 0.000 1.005 153 S CB -0.273 62.935 63.200 0.013 0.000 0.867 153 S HN 0.445 nan 8.310 nan 0.000 0.449 154 R N 1.271 121.762 120.500 -0.016 0.000 2.091 154 R HA -0.114 4.221 4.340 -0.009 0.000 0.238 154 R C 2.315 178.593 176.300 -0.037 0.000 1.136 154 R CA 1.433 57.513 56.100 -0.034 0.000 0.959 154 R CB -0.494 29.787 30.300 -0.032 0.000 0.856 154 R HN 0.381 nan 8.270 nan 0.000 0.437 155 A N 1.237 124.042 122.820 -0.025 0.000 1.902 155 A HA -0.178 4.136 4.320 -0.009 0.000 0.217 155 A C 1.779 179.352 177.584 -0.018 0.000 1.181 155 A CA 1.612 53.635 52.037 -0.023 0.000 0.623 155 A CB -0.600 18.390 19.000 -0.017 0.000 0.818 155 A HN 0.427 nan 8.150 nan 0.000 0.443 156 N N 0.299 118.993 118.700 -0.011 0.000 2.104 156 N HA -0.133 4.602 4.740 -0.009 0.000 0.190 156 N C 1.637 177.152 175.510 0.009 0.000 1.024 156 N CA 1.502 54.551 53.050 -0.002 0.000 0.853 156 N CB -0.559 37.930 38.487 0.004 0.000 1.008 156 N HN 0.525 nan 8.380 nan 0.000 0.424 157 L N 0.567 121.788 121.223 -0.004 0.000 2.046 157 L HA -0.098 4.236 4.340 -0.009 0.000 0.208 157 L C 2.220 179.119 176.870 0.048 0.000 1.077 157 L CA 0.740 55.598 54.840 0.029 0.000 0.747 157 L CB -0.477 41.501 42.059 -0.135 0.000 0.896 157 L HN 0.130 nan 8.230 nan 0.000 0.432 158 L N -0.668 120.545 121.223 -0.016 0.000 2.079 158 L HA -0.267 4.068 4.340 -0.009 0.000 0.210 158 L C 2.623 179.464 176.870 -0.048 0.000 1.081 158 L CA 1.361 56.179 54.840 -0.036 0.000 0.752 158 L CB -0.560 41.474 42.059 -0.042 0.000 0.896 158 L HN 0.387 nan 8.230 nan 0.000 0.433 159 Q N -0.236 119.543 119.800 -0.035 0.000 2.297 159 Q HA -0.154 4.180 4.340 -0.009 0.000 0.204 159 Q C 1.359 177.318 176.000 -0.069 0.000 0.962 159 Q CA 0.874 56.650 55.803 -0.045 0.000 0.879 159 Q CB 0.048 28.770 28.738 -0.028 0.000 0.947 159 Q HN 0.564 nan 8.270 nan 0.000 0.462 160 E N 0.344 120.501 120.200 -0.072 0.000 2.476 160 E HA -0.012 4.333 4.350 -0.009 0.000 0.191 160 E C -0.132 176.232 176.600 -0.394 0.000 1.064 160 E CA -0.244 56.064 56.400 -0.154 0.000 0.866 160 E CB 0.159 29.855 29.700 -0.008 0.000 0.952 160 E HN 0.226 nan 8.360 nan 0.000 0.492 161 N N -0.380 118.148 118.700 -0.288 0.000 2.901 161 N HA -0.190 4.545 4.740 -0.009 0.000 0.248 161 N C -1.262 174.018 175.510 -0.383 0.000 1.044 161 N CA 0.490 53.357 53.050 -0.305 0.000 0.847 161 N CB -1.668 36.646 38.487 -0.289 0.000 1.127 161 N HN 0.223 nan 8.380 nan 0.000 0.562 162 Y N 0.569 120.795 120.300 -0.123 0.000 2.336 162 Y HA 0.305 4.848 4.550 -0.011 0.000 0.331 162 Y C 1.349 177.170 175.900 -0.131 0.000 1.211 162 Y CA -0.509 57.498 58.100 -0.154 0.000 1.346 162 Y CB 0.434 38.686 38.460 -0.347 0.000 1.271 162 Y HN 0.090 nan 8.280 nan 0.000 0.538 163 N N 1.122 119.857 118.700 0.058 0.000 2.497 163 N HA 0.137 4.871 4.740 -0.009 0.000 0.271 163 N C 0.592 176.072 175.510 -0.050 0.000 1.142 163 N CA 0.365 53.411 53.050 -0.006 0.000 0.965 163 N CB 1.439 39.928 38.487 0.003 0.000 1.077 163 N HN 0.830 nan 8.380 nan 0.000 0.462 164 A N 3.781 126.557 122.820 -0.074 0.000 1.986 164 A HA -0.224 4.090 4.320 -0.009 0.000 0.220 164 A C 1.670 179.139 177.584 -0.193 0.000 1.171 164 A CA 1.946 53.912 52.037 -0.120 0.000 0.640 164 A CB -0.685 18.261 19.000 -0.090 0.000 0.811 164 A HN 0.905 nan 8.150 nan 0.000 0.451 165 E N -0.727 119.387 120.200 -0.143 0.000 2.338 165 E HA -0.144 4.201 4.350 -0.009 0.000 0.197 165 E C 0.569 177.010 176.600 -0.264 0.000 1.007 165 E CA 1.080 57.386 56.400 -0.158 0.000 0.849 165 E CB -0.319 29.355 29.700 -0.043 0.000 0.774 165 E HN 0.543 nan 8.360 nan 0.000 0.506 166 N N 0.542 119.106 118.700 -0.226 0.000 2.230 166 N HA 0.228 4.962 4.740 -0.009 0.000 0.202 166 N C -0.315 175.055 175.510 -0.233 0.000 1.119 166 N CA 0.196 53.168 53.050 -0.129 0.000 0.851 166 N CB 0.840 39.361 38.487 0.057 0.000 0.990 166 N HN 0.230 nan 8.380 nan 0.000 0.497 167 I N 0.679 120.910 120.570 -0.564 0.000 2.406 167 I HA 0.354 4.519 4.170 -0.009 0.000 0.290 167 I C -1.067 174.640 176.117 -0.684 0.000 0.999 167 I CA -0.698 60.368 61.300 -0.390 0.000 1.124 167 I CB 1.048 38.922 38.000 -0.211 0.000 1.289 167 I HN -0.250 nan 8.210 nan 0.000 0.441 168 F N 5.243 125.248 119.950 0.091 0.000 2.507 168 F HA 0.410 4.930 4.527 -0.011 0.000 0.328 168 F C -0.049 175.844 175.800 0.156 0.000 1.136 168 F CA -1.015 57.076 58.000 0.152 0.000 0.930 168 F CB 1.625 40.788 39.000 0.271 0.000 1.166 168 F HN -0.002 nan 8.300 nan 0.000 0.436 169 V N 2.740 122.787 119.914 0.222 0.000 2.405 169 V HA 0.145 4.259 4.120 -0.009 0.000 0.264 169 V C 0.804 176.999 176.094 0.169 0.000 1.048 169 V CA 0.357 62.749 62.300 0.153 0.000 0.966 169 V CB 0.666 32.532 31.823 0.073 0.000 1.015 169 V HN 1.013 nan 8.190 nan 0.000 0.477 170 T N 0.741 115.393 114.554 0.163 0.000 2.985 170 T HA 0.496 4.841 4.350 -0.009 0.000 0.254 170 T C 0.859 175.598 174.700 0.065 0.000 1.021 170 T CA 0.380 62.546 62.100 0.109 0.000 0.957 170 T CB 0.495 69.410 68.868 0.079 0.000 1.047 170 T HN 1.524 nan 8.240 nan 0.000 0.511 171 G N 1.540 110.384 108.800 0.073 0.000 2.707 171 G HA2 -0.093 3.862 3.960 -0.009 0.000 0.686 171 G HA3 -0.093 3.862 3.960 -0.009 0.000 0.686 171 G C -1.070 173.877 174.900 0.077 0.000 1.315 171 G CA -0.627 44.517 45.100 0.073 0.000 0.832 171 G HN 0.554 nan 8.290 nan 0.000 0.573 172 N N -0.001 118.760 118.700 0.102 0.000 2.455 172 N HA 0.388 5.123 4.740 -0.009 0.000 0.280 172 N C 1.976 177.519 175.510 0.055 0.000 1.055 172 N CA 0.487 53.591 53.050 0.089 0.000 0.961 172 N CB 1.284 39.841 38.487 0.118 0.000 1.121 172 N HN 1.007 nan 8.380 nan 0.000 0.476 173 T N -0.236 114.336 114.554 0.031 0.000 3.025 173 T HA -0.109 4.235 4.350 -0.009 0.000 0.270 173 T C 1.766 176.459 174.700 -0.012 0.000 1.126 173 T CA 0.758 62.851 62.100 -0.012 0.000 1.105 173 T CB -0.237 68.600 68.868 -0.051 0.000 0.884 173 T HN 0.249 nan 8.240 nan 0.000 0.522 174 V N 0.958 120.881 119.914 0.016 0.000 2.490 174 V HA -0.038 4.077 4.120 -0.009 0.000 0.250 174 V C 2.332 178.469 176.094 0.071 0.000 1.061 174 V CA 1.410 63.725 62.300 0.025 0.000 1.064 174 V CB -0.528 31.316 31.823 0.035 0.000 0.670 174 V HN 0.633 nan 8.190 nan 0.000 0.461 175 I N 0.139 120.749 120.570 0.068 0.000 2.252 175 I HA -0.173 3.992 4.170 -0.009 0.000 0.245 175 I C 2.170 178.333 176.117 0.076 0.000 1.102 175 I CA 1.765 63.112 61.300 0.078 0.000 1.385 175 I CB -0.484 37.563 38.000 0.077 0.000 1.064 175 I HN 0.332 nan 8.210 nan 0.000 0.414 176 D N 1.304 121.736 120.400 0.053 0.000 2.117 176 D HA -0.158 4.476 4.640 -0.009 0.000 0.197 176 D C 2.243 178.601 176.300 0.098 0.000 0.987 176 D CA 1.502 55.532 54.000 0.050 0.000 0.829 176 D CB -0.271 40.532 40.800 0.004 0.000 0.961 176 D HN 0.342 nan 8.370 nan 0.000 0.460 177 A N 0.532 123.410 122.820 0.097 0.000 1.873 177 A HA -0.110 4.205 4.320 -0.009 0.000 0.215 177 A C 2.132 179.922 177.584 0.344 0.000 1.186 177 A CA 1.062 53.229 52.037 0.217 0.000 0.616 177 A CB -0.871 18.184 19.000 0.092 0.000 0.823 177 A HN 0.240 nan 8.150 nan 0.000 0.442 178 L N -0.020 121.355 121.223 0.253 0.000 1.989 178 L HA -0.166 4.168 4.340 -0.009 0.000 0.211 178 L C 2.363 179.306 176.870 0.122 0.000 1.071 178 L CA 1.925 56.882 54.840 0.195 0.000 0.749 178 L CB -0.472 41.672 42.059 0.142 0.000 0.890 178 L HN 0.421 nan 8.230 nan 0.000 0.431 179 L N -0.659 120.629 121.223 0.108 0.000 2.079 179 L HA -0.215 4.119 4.340 -0.009 0.000 0.210 179 L C 2.630 179.551 176.870 0.085 0.000 1.081 179 L CA 1.186 56.075 54.840 0.082 0.000 0.752 179 L CB -0.951 41.151 42.059 0.072 0.000 0.896 179 L HN 0.430 nan 8.230 nan 0.000 0.433 180 A N -0.600 122.295 122.820 0.126 0.000 1.968 180 A HA -0.077 4.238 4.320 -0.009 0.000 0.217 180 A C 2.310 179.906 177.584 0.020 0.000 1.169 180 A CA 1.258 53.364 52.037 0.116 0.000 0.638 180 A CB -0.526 18.629 19.000 0.259 0.000 0.812 180 A HN 0.185 nan 8.150 nan 0.000 0.446 181 V N 0.334 120.266 119.914 0.030 0.000 2.323 181 V HA -0.219 3.896 4.120 -0.009 0.000 0.244 181 V C 2.637 178.680 176.094 -0.084 0.000 1.041 181 V CA 2.079 64.328 62.300 -0.086 0.000 1.025 181 V CB -0.812 30.976 31.823 -0.057 0.000 0.656 181 V HN 0.720 nan 8.190 nan 0.000 0.451 182 R N 0.557 121.033 120.500 -0.039 0.000 2.083 182 R HA -0.278 4.057 4.340 -0.009 0.000 0.237 182 R C 2.266 178.555 176.300 -0.018 0.000 1.137 182 R CA 2.402 58.474 56.100 -0.047 0.000 0.951 182 R CB -0.331 29.988 30.300 0.032 0.000 0.851 182 R HN 0.535 nan 8.270 nan 0.000 0.434 183 E N 0.794 121.015 120.200 0.035 0.000 2.085 183 E HA -0.174 4.171 4.350 -0.009 0.000 0.194 183 E C 1.761 178.368 176.600 0.011 0.000 0.994 183 E CA 1.742 58.177 56.400 0.060 0.000 0.801 183 E CB 0.021 29.750 29.700 0.048 0.000 0.743 183 E HN 0.337 nan 8.360 nan 0.000 0.453 184 K N -0.226 120.146 120.400 -0.047 0.000 2.103 184 K HA -0.113 4.201 4.320 -0.009 0.000 0.207 184 K C 2.157 178.708 176.600 -0.082 0.000 1.048 184 K CA 1.482 57.723 56.287 -0.078 0.000 0.930 184 K CB -0.198 32.216 32.500 -0.143 0.000 0.716 184 K HN 0.261 nan 8.250 nan 0.000 0.444 185 I N 0.214 120.707 120.570 -0.128 0.000 2.286 185 I HA -0.238 3.927 4.170 -0.009 0.000 0.245 185 I C 1.852 177.864 176.117 -0.174 0.000 1.104 185 I CA 1.032 62.226 61.300 -0.177 0.000 1.397 185 I CB -0.252 37.599 38.000 -0.247 0.000 1.072 185 I HN 0.236 nan 8.210 nan 0.000 0.417 186 H N -0.081 118.998 119.070 0.014 0.000 2.555 186 H HA 0.031 4.581 4.556 -0.009 0.000 0.269 186 H C 2.048 177.380 175.328 0.006 0.000 0.988 186 H CA 1.591 57.646 56.048 0.013 0.000 1.178 186 H CB -0.029 29.737 29.762 0.006 0.000 1.373 186 H HN 0.447 nan 8.280 nan 0.000 0.588 187 T N -3.147 111.454 114.554 0.078 0.000 2.959 187 T HA -0.011 4.334 4.350 -0.009 0.000 0.254 187 T C 0.603 175.315 174.700 0.020 0.000 1.003 187 T CA -0.213 61.915 62.100 0.047 0.000 0.950 187 T CB 0.442 69.331 68.868 0.034 0.000 1.090 187 T HN -0.041 nan 8.240 nan 0.000 0.503 188 D N 1.509 121.910 120.400 0.002 0.000 2.493 188 D HA 0.289 4.923 4.640 -0.009 0.000 0.235 188 D C 1.243 177.537 176.300 -0.010 0.000 1.117 188 D CA -0.573 53.420 54.000 -0.011 0.000 0.930 188 D CB 0.711 41.493 40.800 -0.030 0.000 1.010 188 D HN -0.057 nan 8.370 nan 0.000 0.514 189 M N 1.480 121.082 119.600 0.003 0.000 2.195 189 M HA -0.155 4.319 4.480 -0.009 0.000 0.260 189 M C 0.889 177.184 176.300 -0.008 0.000 1.066 189 M CA 1.250 56.554 55.300 0.007 0.000 1.089 189 M CB -0.491 32.117 32.600 0.013 0.000 1.377 189 M HN 0.318 nan 8.290 nan 0.000 0.411 190 D N 0.228 120.619 120.400 -0.016 0.000 2.084 190 D HA -0.116 4.519 4.640 -0.009 0.000 0.196 190 D C 2.030 178.305 176.300 -0.042 0.000 0.985 190 D CA 0.852 54.837 54.000 -0.026 0.000 0.826 190 D CB -0.449 40.336 40.800 -0.024 0.000 0.978 190 D HN 0.223 nan 8.370 nan 0.000 0.456 191 L N 0.919 122.113 121.223 -0.049 0.000 2.042 191 L HA -0.202 4.133 4.340 -0.009 0.000 0.210 191 L C 2.256 179.069 176.870 -0.096 0.000 1.076 191 L CA 1.817 56.615 54.840 -0.071 0.000 0.749 191 L CB -0.683 41.334 42.059 -0.071 0.000 0.893 191 L HN 0.027 nan 8.230 nan 0.000 0.432 192 Q N -0.921 118.839 119.800 -0.068 0.000 2.061 192 Q HA -0.230 4.104 4.340 -0.009 0.000 0.204 192 Q C 2.149 178.101 176.000 -0.080 0.000 0.984 192 Q CA 2.009 57.777 55.803 -0.059 0.000 0.846 192 Q CB -0.268 28.477 28.738 0.013 0.000 0.902 192 Q HN 0.652 nan 8.270 nan 0.000 0.421 193 A N -0.181 122.611 122.820 -0.047 0.000 1.933 193 A HA -0.175 4.140 4.320 -0.009 0.000 0.218 193 A C 2.191 179.729 177.584 -0.077 0.000 1.175 193 A CA 1.890 53.903 52.037 -0.040 0.000 0.628 193 A CB -0.899 18.088 19.000 -0.022 0.000 0.814 193 A HN 0.503 nan 8.150 nan 0.000 0.444 194 T N 0.516 115.011 114.554 -0.098 0.000 2.674 194 T HA -0.095 4.250 4.350 -0.009 0.000 0.265 194 T C 1.818 176.413 174.700 -0.176 0.000 1.039 194 T CA 1.551 63.582 62.100 -0.114 0.000 1.150 194 T CB -0.404 68.404 68.868 -0.100 0.000 0.864 194 T HN 0.379 nan 8.240 nan 0.000 0.427 195 L N 0.714 121.776 121.223 -0.269 0.000 2.083 195 L HA -0.091 4.243 4.340 -0.009 0.000 0.209 195 L C 2.775 179.398 176.870 -0.412 0.000 1.083 195 L CA 1.422 55.992 54.840 -0.449 0.000 0.752 195 L CB -0.498 41.057 42.059 -0.840 0.000 0.899 195 L HN 0.344 nan 8.230 nan 0.000 0.433 196 E N 0.185 120.199 120.200 -0.310 0.000 2.110 196 E HA -0.238 4.107 4.350 -0.009 0.000 0.193 196 E C 2.283 178.889 176.600 0.011 0.000 0.988 196 E CA 1.395 57.788 56.400 -0.012 0.000 0.804 196 E CB 0.053 29.795 29.700 0.071 0.000 0.745 196 E HN 0.496 nan 8.360 nan 0.000 0.458 197 S N 0.130 115.790 115.700 -0.066 0.000 2.419 197 S HA -0.216 4.248 4.470 -0.009 0.000 0.233 197 S C 1.816 176.335 174.600 -0.135 0.000 1.016 197 S CA 1.187 59.344 58.200 -0.072 0.000 0.974 197 S CB -0.281 62.873 63.200 -0.077 0.000 0.786 197 S HN 0.355 nan 8.310 nan 0.000 0.492 198 Q N -0.372 119.277 119.800 -0.251 0.000 2.369 198 Q HA 0.136 4.471 4.340 -0.009 0.000 0.206 198 Q C -0.337 175.191 176.000 -0.787 0.000 0.963 198 Q CA 0.660 56.139 55.803 -0.540 0.000 0.894 198 Q CB -0.082 28.191 28.738 -0.775 0.000 0.965 198 Q HN 0.733 nan 8.270 nan 0.000 0.475 199 F N 0.505 120.461 119.950 0.011 0.000 2.542 199 F HA 0.264 4.786 4.527 -0.009 0.000 0.323 199 F C -1.719 174.113 175.800 0.053 0.000 1.411 199 F CA -1.955 56.080 58.000 0.059 0.000 1.124 199 F CB 1.152 40.228 39.000 0.128 0.000 1.331 199 F HN -0.062 nan 8.300 nan 0.000 0.560 200 P HA -0.187 nan 4.420 nan 0.000 0.225 200 P C 1.574 178.931 177.300 0.095 0.000 1.148 200 P CA 1.137 64.287 63.100 0.083 0.000 0.779 200 P CB 0.090 31.809 31.700 0.031 0.000 0.780 201 M N -1.940 117.733 119.600 0.122 0.000 2.562 201 M HA 0.078 4.553 4.480 -0.009 0.000 0.257 201 M C 0.494 176.855 176.300 0.102 0.000 1.099 201 M CA 0.738 56.100 55.300 0.104 0.000 1.099 201 M CB -1.545 31.121 32.600 0.109 0.000 1.427 201 M HN -0.173 nan 8.290 nan 0.000 0.489 202 L N 2.625 123.925 121.223 0.129 0.000 2.367 202 L HA 0.198 4.532 4.340 -0.009 0.000 0.275 202 L C -0.188 176.720 176.870 0.064 0.000 1.129 202 L CA -0.105 54.791 54.840 0.093 0.000 0.839 202 L CB 0.290 42.413 42.059 0.106 0.000 1.133 202 L HN 0.095 nan 8.230 nan 0.000 0.453 203 D N 2.562 122.984 120.400 0.036 0.000 2.454 203 D HA 0.304 4.938 4.640 -0.009 0.000 0.225 203 D C 0.689 176.991 176.300 0.004 0.000 1.081 203 D CA -0.373 53.640 54.000 0.021 0.000 0.864 203 D CB 1.933 42.742 40.800 0.015 0.000 1.040 203 D HN 0.561 nan 8.370 nan 0.000 0.517 204 A N 2.724 125.549 122.820 0.007 0.000 2.125 204 A HA -0.138 4.176 4.320 -0.009 0.000 0.219 204 A C 1.958 179.527 177.584 -0.024 0.000 1.156 204 A CA 1.557 53.590 52.037 -0.008 0.000 0.671 204 A CB -0.358 18.645 19.000 0.006 0.000 0.794 204 A HN 0.553 nan 8.150 nan 0.000 0.459 205 S N -0.836 114.852 115.700 -0.021 0.000 2.555 205 S HA 0.068 4.532 4.470 -0.009 0.000 0.230 205 S C 0.670 175.242 174.600 -0.048 0.000 0.978 205 S CA 0.210 58.391 58.200 -0.031 0.000 0.934 205 S CB -0.122 63.066 63.200 -0.020 0.000 0.766 205 S HN 0.538 nan 8.310 nan 0.000 0.533 206 K N 0.998 121.368 120.400 -0.050 0.000 2.221 206 K HA 0.423 4.738 4.320 -0.009 0.000 0.243 206 K C -0.800 175.738 176.600 -0.103 0.000 0.968 206 K CA -0.796 55.451 56.287 -0.067 0.000 0.846 206 K CB 1.303 33.780 32.500 -0.038 0.000 1.141 206 K HN 0.071 nan 8.250 nan 0.000 0.434 207 K N 1.943 122.250 120.400 -0.155 0.000 2.312 207 K HA 0.161 4.476 4.320 -0.009 0.000 0.287 207 K C -0.467 176.074 176.600 -0.099 0.000 1.062 207 K CA -0.617 55.531 56.287 -0.232 0.000 0.934 207 K CB 0.557 32.765 32.500 -0.487 0.000 1.027 207 K HN 0.237 nan 8.250 nan 0.000 0.478 208 L N 5.150 126.348 121.223 -0.041 0.000 2.290 208 L HA 0.307 4.641 4.340 -0.009 0.000 0.284 208 L C -0.734 176.145 176.870 0.014 0.000 1.078 208 L CA 0.048 54.876 54.840 -0.021 0.000 0.815 208 L CB 0.466 42.493 42.059 -0.053 0.000 1.162 208 L HN 0.511 nan 8.230 nan 0.000 0.435 209 I N 6.411 126.981 120.570 -0.001 0.000 2.330 209 I HA 0.229 4.393 4.170 -0.009 0.000 0.286 209 I C -0.760 175.341 176.117 -0.026 0.000 1.025 209 I CA -0.642 60.657 61.300 -0.003 0.000 1.197 209 I CB 1.416 39.410 38.000 -0.008 0.000 1.358 209 I HN 0.458 nan 8.210 nan 0.000 0.467 210 L N 8.893 130.089 121.223 -0.045 0.000 2.265 210 L HA 0.485 4.820 4.340 -0.009 0.000 0.288 210 L C -0.495 176.339 176.870 -0.060 0.000 1.058 210 L CA -0.062 54.745 54.840 -0.053 0.000 0.809 210 L CB 1.213 43.210 42.059 -0.103 0.000 1.179 210 L HN 0.270 nan 8.230 nan 0.000 0.429 211 V N 4.237 124.100 119.914 -0.086 0.000 2.459 211 V HA 0.770 4.884 4.120 -0.009 0.000 0.295 211 V C 0.149 176.149 176.094 -0.157 0.000 1.029 211 V CA -0.171 61.977 62.300 -0.253 0.000 0.874 211 V CB 1.627 33.067 31.823 -0.638 0.000 0.985 211 V HN 0.937 nan 8.190 nan 0.000 0.438 212 T N 0.822 115.338 114.554 -0.063 0.000 2.883 212 T HA 0.958 5.302 4.350 -0.009 0.000 0.301 212 T C -0.293 174.480 174.700 0.122 0.000 1.158 212 T CA -0.229 61.954 62.100 0.139 0.000 1.007 212 T CB 2.221 71.232 68.868 0.238 0.000 1.186 212 T HN 1.444 nan 8.240 nan 0.000 0.499 213 G N -0.075 108.838 108.800 0.188 0.000 2.328 213 G HA2 0.447 4.402 3.960 -0.009 0.000 0.295 213 G HA3 0.447 4.402 3.960 -0.009 0.000 0.295 213 G C -1.737 173.258 174.900 0.158 0.000 1.413 213 G CA -0.939 44.263 45.100 0.169 0.000 0.817 213 G HN 1.117 nan 8.290 nan 0.000 0.546 214 H N 0.283 119.390 119.070 0.062 0.000 2.603 214 H HA 0.568 5.118 4.556 -0.009 0.000 0.370 214 H C 1.331 176.664 175.328 0.009 0.000 1.225 214 H CA -0.072 55.994 56.048 0.030 0.000 1.410 214 H CB 0.596 30.367 29.762 0.016 0.000 1.495 214 H HN 0.490 nan 8.280 nan 0.000 0.602 215 R N 1.935 122.270 120.500 -0.275 0.000 2.587 215 R HA -0.029 4.305 4.340 -0.009 0.000 0.268 215 R C -0.210 176.049 176.300 -0.068 0.000 0.978 215 R CA 0.475 56.501 56.100 -0.124 0.000 1.097 215 R CB 0.240 30.490 30.300 -0.083 0.000 0.917 215 R HN 0.428 nan 8.270 nan 0.000 0.414 216 R N 2.827 123.214 120.500 -0.189 0.000 2.265 216 R HA 0.104 4.438 4.340 -0.009 0.000 0.328 216 R C 0.225 176.425 176.300 -0.167 0.000 0.969 216 R CA -0.239 55.669 56.100 -0.321 0.000 0.832 216 R CB 1.273 31.079 30.300 -0.824 0.000 1.139 216 R HN 0.747 nan 8.270 nan 0.000 0.457 217 E N 0.295 120.446 120.200 -0.081 0.000 2.413 217 E HA 0.042 4.386 4.350 -0.009 0.000 0.203 217 E C -0.151 176.458 176.600 0.016 0.000 0.957 217 E CA 0.239 56.630 56.400 -0.015 0.000 0.950 217 E CB 0.802 30.512 29.700 0.015 0.000 0.957 217 E HN 0.550 nan 8.360 nan 0.000 0.497 218 S N -0.740 114.976 115.700 0.027 0.000 2.541 218 S HA 0.318 4.782 4.470 -0.009 0.000 0.280 218 S C -0.189 174.525 174.600 0.190 0.000 1.112 218 S CA -0.871 57.389 58.200 0.099 0.000 0.925 218 S CB 1.388 64.634 63.200 0.076 0.000 1.067 218 S HN 0.132 nan 8.310 nan 0.000 0.479 219 F N 3.071 123.098 119.950 0.127 0.000 2.262 219 F HA 0.390 4.912 4.527 -0.009 0.000 0.292 219 F C 1.408 177.325 175.800 0.196 0.000 1.081 219 F CA 0.729 58.878 58.000 0.249 0.000 1.355 219 F CB -0.762 38.356 39.000 0.197 0.000 1.069 219 F HN 0.894 nan 8.300 nan 0.000 0.506 220 G N 0.483 109.317 108.800 0.058 0.000 2.484 220 G HA2 0.358 4.313 3.960 -0.009 0.000 0.235 220 G HA3 0.358 4.313 3.960 -0.009 0.000 0.235 220 G C 0.611 175.446 174.900 -0.108 0.000 1.282 220 G CA 0.195 45.254 45.100 -0.069 0.000 0.857 220 G HN 1.072 nan 8.290 nan 0.000 0.571 221 G N 1.218 109.941 108.800 -0.128 0.000 2.554 221 G HA2 0.061 4.015 3.960 -0.009 0.000 0.253 221 G HA3 0.061 4.015 3.960 -0.009 0.000 0.253 221 G C 1.549 176.395 174.900 -0.091 0.000 1.172 221 G CA 0.813 45.866 45.100 -0.078 0.000 0.950 221 G HN 1.776 nan 8.290 nan 0.000 0.557 222 G N -0.493 108.292 108.800 -0.025 0.000 2.440 222 G HA2 0.044 3.998 3.960 -0.009 0.000 0.218 222 G HA3 0.044 3.998 3.960 -0.009 0.000 0.218 222 G C 1.739 176.662 174.900 0.038 0.000 1.154 222 G CA 1.942 47.048 45.100 0.010 0.000 0.767 222 G HN 0.906 nan 8.290 nan 0.000 0.552 223 F N 1.399 121.274 119.950 -0.125 0.000 2.186 223 F HA 0.052 4.573 4.527 -0.009 0.000 0.299 223 F C 2.455 178.121 175.800 -0.224 0.000 1.090 223 F CA 1.619 59.554 58.000 -0.109 0.000 1.307 223 F CB -0.221 38.744 39.000 -0.058 0.000 1.019 223 F HN 0.336 nan 8.300 nan 0.000 0.489 224 E N 0.096 119.952 120.200 -0.574 0.000 2.051 224 E HA -0.221 4.123 4.350 -0.009 0.000 0.192 224 E C 2.387 178.789 176.600 -0.330 0.000 0.991 224 E CA 1.230 57.179 56.400 -0.751 0.000 0.799 224 E CB -0.111 29.082 29.700 -0.844 0.000 0.748 224 E HN 0.390 nan 8.360 nan 0.000 0.449 225 R N 0.147 120.521 120.500 -0.210 0.000 2.105 225 R HA -0.124 4.210 4.340 -0.009 0.000 0.239 225 R C 2.488 178.730 176.300 -0.097 0.000 1.135 225 R CA 1.453 57.487 56.100 -0.111 0.000 0.967 225 R CB -0.351 29.909 30.300 -0.067 0.000 0.861 225 R HN 0.323 nan 8.270 nan 0.000 0.442 226 I N 0.210 120.711 120.570 -0.114 0.000 2.142 226 I HA -0.346 3.818 4.170 -0.009 0.000 0.240 226 I C 2.483 178.532 176.117 -0.112 0.000 1.078 226 I CA 1.146 62.397 61.300 -0.082 0.000 1.343 226 I CB -0.429 37.566 38.000 -0.009 0.000 1.046 226 I HN 0.238 nan 8.210 nan 0.000 0.405 227 C N 0.398 119.558 119.300 -0.233 0.000 2.413 227 C HA -0.203 4.251 4.460 -0.009 0.000 0.276 227 C C 2.856 177.815 174.990 -0.052 0.000 1.236 227 C CA 0.914 59.844 59.018 -0.146 0.000 1.735 227 C CB -1.258 26.377 27.740 -0.175 0.000 2.031 227 C HN 0.526 nan 8.230 nan 0.000 0.474 228 Q N 0.635 120.402 119.800 -0.056 0.000 2.096 228 Q HA -0.177 4.158 4.340 -0.009 0.000 0.204 228 Q C 2.492 178.486 176.000 -0.011 0.000 0.982 228 Q CA 1.837 57.629 55.803 -0.019 0.000 0.850 228 Q CB -0.360 28.364 28.738 -0.023 0.000 0.901 228 Q HN 0.777 nan 8.270 nan 0.000 0.422 229 A N 0.710 123.517 122.820 -0.021 0.000 1.969 229 A HA -0.123 4.191 4.320 -0.009 0.000 0.218 229 A C 2.009 179.597 177.584 0.006 0.000 1.169 229 A CA 1.003 53.036 52.037 -0.006 0.000 0.635 229 A CB -0.473 18.519 19.000 -0.013 0.000 0.810 229 A HN 0.277 nan 8.150 nan 0.000 0.445 230 L N -0.835 120.390 121.223 0.003 0.000 2.179 230 L HA -0.056 4.278 4.340 -0.009 0.000 0.208 230 L C 2.342 179.232 176.870 0.033 0.000 1.096 230 L CA 0.695 55.547 54.840 0.018 0.000 0.779 230 L CB -0.503 41.572 42.059 0.027 0.000 0.922 230 L HN 0.339 nan 8.230 nan 0.000 0.443 231 I N -0.302 120.284 120.570 0.027 0.000 2.163 231 I HA -0.243 3.922 4.170 -0.009 0.000 0.240 231 I C 2.563 178.699 176.117 0.032 0.000 1.081 231 I CA 1.447 62.765 61.300 0.030 0.000 1.353 231 I CB -0.622 37.392 38.000 0.024 0.000 1.054 231 I HN 0.206 nan 8.210 nan 0.000 0.407 232 T N 0.335 114.906 114.554 0.029 0.000 2.607 232 T HA -0.222 4.123 4.350 -0.009 0.000 0.267 232 T C 1.915 176.649 174.700 0.058 0.000 1.049 232 T CA 2.361 64.480 62.100 0.032 0.000 1.162 232 T CB -0.598 68.287 68.868 0.028 0.000 0.863 232 T HN 0.374 nan 8.240 nan 0.000 0.424 233 T N 2.121 116.723 114.554 0.080 0.000 2.635 233 T HA -0.122 4.223 4.350 -0.009 0.000 0.267 233 T C 2.388 177.181 174.700 0.155 0.000 1.040 233 T CA 1.402 63.592 62.100 0.150 0.000 1.156 233 T CB -0.782 68.137 68.868 0.086 0.000 0.863 233 T HN 0.464 nan 8.240 nan 0.000 0.430 234 A N 1.559 124.432 122.820 0.088 0.000 1.892 234 A HA -0.231 4.084 4.320 -0.009 0.000 0.218 234 A C 2.226 179.847 177.584 0.063 0.000 1.188 234 A CA 2.081 54.162 52.037 0.073 0.000 0.631 234 A CB -0.684 18.347 19.000 0.052 0.000 0.822 234 A HN 0.631 nan 8.150 nan 0.000 0.447 235 E N -0.639 119.586 120.200 0.041 0.000 2.028 235 E HA -0.221 4.124 4.350 -0.009 0.000 0.191 235 E C 2.304 178.891 176.600 -0.020 0.000 0.988 235 E CA 1.417 57.824 56.400 0.012 0.000 0.799 235 E CB -0.241 29.462 29.700 0.006 0.000 0.755 235 E HN 0.740 nan 8.360 nan 0.000 0.447 236 Q N -0.268 119.506 119.800 -0.043 0.000 2.291 236 Q HA -0.073 4.261 4.340 -0.009 0.000 0.205 236 Q C 0.209 175.980 176.000 -0.381 0.000 0.970 236 Q CA 0.736 56.422 55.803 -0.196 0.000 0.876 236 Q CB 0.167 28.774 28.738 -0.218 0.000 0.935 236 Q HN 0.340 nan 8.270 nan 0.000 0.455 237 H N -0.178 118.890 119.070 -0.003 0.000 2.645 237 H HA 0.146 4.696 4.556 -0.009 0.000 0.257 237 H C -1.877 173.445 175.328 -0.011 0.000 1.269 237 H CA -1.859 54.184 56.048 -0.008 0.000 1.409 237 H CB 1.249 31.007 29.762 -0.007 0.000 1.434 237 H HN 0.112 nan 8.280 nan 0.000 0.505 238 P HA -0.101 nan 4.420 nan 0.000 0.233 238 P C 1.208 178.526 177.300 0.030 0.000 1.167 238 P CA 0.691 63.810 63.100 0.033 0.000 0.770 238 P CB 0.464 32.168 31.700 0.007 0.000 0.837 239 E N 0.407 120.631 120.200 0.041 0.000 2.511 239 E HA -0.040 4.304 4.350 -0.009 0.000 0.196 239 E C 0.641 177.232 176.600 -0.016 0.000 1.066 239 E CA 0.028 56.433 56.400 0.008 0.000 0.871 239 E CB -1.225 28.477 29.700 0.003 0.000 0.863 239 E HN 0.283 nan 8.360 nan 0.000 0.520 240 C N -0.778 118.527 119.300 0.008 0.000 2.719 240 C HA 0.767 5.221 4.460 -0.009 0.000 0.327 240 C C -0.537 174.453 174.990 0.001 0.000 1.238 240 C CA -0.916 58.090 59.018 -0.020 0.000 1.727 240 C CB 1.510 29.232 27.740 -0.031 0.000 2.256 240 C HN 0.345 nan 8.230 nan 0.000 0.489 241 Q N 1.056 120.852 119.800 -0.006 0.000 2.337 241 Q HA 0.712 5.046 4.340 -0.009 0.000 0.270 241 Q C -1.553 174.456 176.000 0.015 0.000 1.043 241 Q CA -0.539 55.271 55.803 0.011 0.000 0.794 241 Q CB 1.610 30.353 28.738 0.008 0.000 1.281 241 Q HN 0.844 nan 8.270 nan 0.000 0.446 242 I N 4.493 125.083 120.570 0.034 0.000 2.330 242 I HA 0.298 4.462 4.170 -0.009 0.000 0.289 242 I C -0.937 175.225 176.117 0.076 0.000 1.001 242 I CA -0.842 60.483 61.300 0.042 0.000 1.193 242 I CB 1.342 39.370 38.000 0.046 0.000 1.345 242 I HN 0.457 nan 8.210 nan 0.000 0.461 243 L N 8.275 129.542 121.223 0.073 0.000 2.333 243 L HA 0.467 4.802 4.340 -0.009 0.000 0.280 243 L C -1.531 175.455 176.870 0.193 0.000 1.004 243 L CA -0.397 54.515 54.840 0.120 0.000 0.820 243 L CB 1.182 43.280 42.059 0.066 0.000 1.247 243 L HN 0.403 nan 8.230 nan 0.000 0.416 244 Y N 6.933 127.287 120.300 0.090 0.000 2.646 244 Y HA 0.574 5.118 4.550 -0.009 0.000 0.334 244 Y C -2.589 173.390 175.900 0.132 0.000 1.004 244 Y CA -3.276 54.892 58.100 0.113 0.000 1.301 244 Y CB 1.052 39.583 38.460 0.118 0.000 1.093 244 Y HN 0.518 nan 8.280 nan 0.000 0.530 245 P HA 0.240 nan 4.420 nan 0.000 0.276 245 P C -0.967 176.471 177.300 0.231 0.000 1.264 245 P CA 0.301 63.571 63.100 0.284 0.000 0.769 245 P CB 1.420 33.306 31.700 0.310 0.000 0.840 246 V N 3.890 123.825 119.914 0.036 0.000 3.048 246 V HA 0.394 4.508 4.120 -0.009 0.000 0.303 246 V C -1.647 174.417 176.094 -0.050 0.000 1.214 246 V CA -0.831 61.429 62.300 -0.066 0.000 0.984 246 V CB 2.270 33.831 31.823 -0.436 0.000 1.054 246 V HN 0.524 nan 8.190 nan 0.000 0.430 247 H N 5.277 124.278 119.070 -0.115 0.000 2.519 247 H HA 0.695 5.245 4.556 -0.009 0.000 0.316 247 H C -1.014 174.240 175.328 -0.124 0.000 1.065 247 H CA -0.270 55.718 56.048 -0.101 0.000 1.264 247 H CB 1.178 30.885 29.762 -0.091 0.000 1.413 247 H HN 0.646 nan 8.280 nan 0.000 0.465 248 L N 5.265 126.116 121.223 -0.620 0.000 2.296 248 L HA 0.278 4.612 4.340 -0.009 0.000 0.286 248 L C 0.084 176.644 176.870 -0.518 0.000 1.023 248 L CA -1.241 53.344 54.840 -0.424 0.000 0.812 248 L CB 1.118 43.036 42.059 -0.233 0.000 1.223 248 L HN 0.777 nan 8.230 nan 0.000 0.421 249 N N 3.844 122.393 118.700 -0.252 0.000 2.415 249 N HA 0.133 4.867 4.740 -0.009 0.000 0.248 249 N C -2.186 173.266 175.510 -0.095 0.000 1.271 249 N CA -1.582 51.401 53.050 -0.111 0.000 0.913 249 N CB 0.253 38.740 38.487 0.001 0.000 1.129 249 N HN 0.188 nan 8.380 nan 0.000 0.444 250 P HA -0.162 nan 4.420 nan 0.000 0.216 250 P C 0.630 177.911 177.300 -0.031 0.000 1.157 250 P CA 1.887 64.964 63.100 -0.038 0.000 0.880 250 P CB -0.032 31.662 31.700 -0.011 0.000 0.791 251 N N -1.161 117.531 118.700 -0.012 0.000 2.289 251 N HA -0.089 4.646 4.740 -0.009 0.000 0.184 251 N C 1.304 176.816 175.510 0.003 0.000 1.016 251 N CA 0.503 53.552 53.050 -0.001 0.000 0.872 251 N CB -0.237 38.262 38.487 0.021 0.000 0.973 251 N HN -0.012 nan 8.380 nan 0.000 0.433 252 V N 0.629 120.550 119.914 0.011 0.000 3.052 252 V HA -0.038 4.076 4.120 -0.009 0.000 0.254 252 V C 2.175 178.269 176.094 0.001 0.000 1.100 252 V CA 0.830 63.169 62.300 0.065 0.000 1.112 252 V CB -0.293 31.577 31.823 0.078 0.000 0.738 252 V HN 0.222 nan 8.190 nan 0.000 0.469 253 R N 0.379 120.852 120.500 -0.046 0.000 2.073 253 R HA -0.197 4.137 4.340 -0.009 0.000 0.234 253 R C 2.371 178.617 176.300 -0.089 0.000 1.134 253 R CA 2.012 58.072 56.100 -0.066 0.000 0.952 253 R CB -0.137 30.116 30.300 -0.079 0.000 0.850 253 R HN 0.638 nan 8.270 nan 0.000 0.433 254 E N -0.175 119.966 120.200 -0.099 0.000 2.031 254 E HA -0.116 4.228 4.350 -0.009 0.000 0.193 254 E C -0.912 175.574 176.600 -0.189 0.000 0.994 254 E CA 1.119 57.451 56.400 -0.113 0.000 0.800 254 E CB -0.445 29.203 29.700 -0.087 0.000 0.752 254 E HN 0.294 nan 8.360 nan 0.000 0.447 255 P HA -0.123 nan 4.420 nan 0.000 0.218 255 P C 1.431 178.343 177.300 -0.646 0.000 1.149 255 P CA 0.911 63.661 63.100 -0.583 0.000 0.817 255 P CB 0.078 31.166 31.700 -1.020 0.000 0.785 256 V N 0.077 119.728 119.914 -0.437 0.000 2.379 256 V HA -0.180 3.935 4.120 -0.009 0.000 0.245 256 V C 2.032 178.067 176.094 -0.099 0.000 1.044 256 V CA 1.787 63.983 62.300 -0.173 0.000 1.036 256 V CB -1.199 30.660 31.823 0.059 0.000 0.664 256 V HN 0.108 nan 8.190 nan 0.000 0.453 257 N N 0.310 118.953 118.700 -0.095 0.000 2.289 257 N HA -0.131 4.604 4.740 -0.009 0.000 0.184 257 N C 1.760 177.233 175.510 -0.061 0.000 1.016 257 N CA 1.085 54.099 53.050 -0.060 0.000 0.872 257 N CB -0.220 38.235 38.487 -0.053 0.000 0.973 257 N HN 0.529 nan 8.380 nan 0.000 0.433 258 K N 0.533 120.875 120.400 -0.096 0.000 2.025 258 K HA 0.054 4.369 4.320 -0.009 0.000 0.207 258 K C 2.010 178.580 176.600 -0.050 0.000 1.049 258 K CA 0.662 56.903 56.287 -0.077 0.000 0.933 258 K CB -0.126 32.313 32.500 -0.101 0.000 0.714 258 K HN 0.107 nan 8.250 nan 0.000 0.438 259 L N 0.920 122.111 121.223 -0.053 0.000 2.141 259 L HA -0.128 4.207 4.340 -0.009 0.000 0.209 259 L C 1.818 178.690 176.870 0.005 0.000 1.094 259 L CA 0.888 55.725 54.840 -0.004 0.000 0.763 259 L CB -0.229 41.853 42.059 0.038 0.000 0.908 259 L HN 0.185 nan 8.230 nan 0.000 0.437 260 L N -0.495 120.727 121.223 -0.001 0.000 2.612 260 L HA 0.041 4.375 4.340 -0.009 0.000 0.230 260 L C 0.491 177.365 176.870 0.007 0.000 1.140 260 L CA -0.076 54.771 54.840 0.011 0.000 0.896 260 L CB -0.432 41.638 42.059 0.019 0.000 1.065 260 L HN 0.081 nan 8.230 nan 0.000 0.447 261 K N 1.331 121.730 120.400 -0.001 0.000 2.430 261 K HA 0.157 4.472 4.320 -0.009 0.000 0.280 261 K C 1.224 177.827 176.600 0.004 0.000 1.063 261 K CA 0.670 56.956 56.287 -0.002 0.000 1.071 261 K CB 0.195 32.691 32.500 -0.007 0.000 0.899 261 K HN 0.276 nan 8.250 nan 0.000 0.473 262 G N 1.747 110.551 108.800 0.006 0.000 2.179 262 G HA2 -0.249 3.705 3.960 -0.009 0.000 0.257 262 G HA3 -0.249 3.705 3.960 -0.009 0.000 0.257 262 G C 0.075 174.982 174.900 0.013 0.000 1.010 262 G CA 0.012 45.117 45.100 0.009 0.000 0.736 262 G HN 0.447 nan 8.290 nan 0.000 0.513 263 V N 2.071 121.996 119.914 0.017 0.000 2.154 263 V HA 0.310 4.424 4.120 -0.009 0.000 0.265 263 V C 1.860 177.971 176.094 0.027 0.000 1.293 263 V CA 0.562 62.875 62.300 0.022 0.000 1.205 263 V CB 0.301 32.139 31.823 0.026 0.000 1.306 263 V HN 0.805 nan 8.190 nan 0.000 0.479 264 S N 2.841 118.555 115.700 0.024 0.000 2.407 264 S HA -0.247 4.217 4.470 -0.009 0.000 0.235 264 S C 1.466 176.085 174.600 0.033 0.000 1.036 264 S CA 2.011 60.226 58.200 0.026 0.000 1.013 264 S CB -0.464 62.749 63.200 0.021 0.000 0.820 264 S HN 0.835 nan 8.310 nan 0.000 0.476 265 N N 1.432 120.152 118.700 0.034 0.000 2.313 265 N HA 0.199 4.934 4.740 -0.009 0.000 0.207 265 N C -0.230 175.308 175.510 0.048 0.000 1.141 265 N CA -0.140 52.932 53.050 0.038 0.000 0.830 265 N CB -0.441 38.066 38.487 0.033 0.000 1.008 265 N HN 0.549 nan 8.380 nan 0.000 0.481 266 I N 0.624 121.227 120.570 0.056 0.000 2.418 266 I HA 0.338 4.502 4.170 -0.009 0.000 0.287 266 I C -0.984 175.182 176.117 0.082 0.000 1.008 266 I CA -1.073 60.272 61.300 0.075 0.000 1.104 266 I CB 2.216 40.264 38.000 0.079 0.000 1.264 266 I HN -0.265 nan 8.210 nan 0.000 0.438 267 V N 6.975 126.950 119.914 0.102 0.000 2.588 267 V HA 0.493 4.607 4.120 -0.009 0.000 0.304 267 V C -0.187 175.988 176.094 0.135 0.000 1.042 267 V CA -0.601 61.761 62.300 0.104 0.000 0.877 267 V CB 2.288 34.173 31.823 0.104 0.000 0.996 267 V HN 0.467 nan 8.190 nan 0.000 0.425 268 L N 6.200 127.485 121.223 0.103 0.000 2.322 268 L HA 0.733 5.068 4.340 -0.009 0.000 0.281 268 L C -0.293 176.625 176.870 0.079 0.000 1.014 268 L CA -0.469 54.422 54.840 0.084 0.000 0.815 268 L CB 1.597 43.659 42.059 0.006 0.000 1.247 268 L HN 0.701 nan 8.230 nan 0.000 0.421 269 I N -0.804 119.829 120.570 0.104 0.000 3.322 269 I HA 0.572 4.736 4.170 -0.009 0.000 0.313 269 I C -0.418 175.758 176.117 0.099 0.000 1.129 269 I CA -0.995 60.373 61.300 0.113 0.000 0.963 269 I CB 1.926 40.035 38.000 0.181 0.000 1.273 269 I HN 0.523 nan 8.210 nan 0.000 0.473 270 E N 0.955 121.218 120.200 0.105 0.000 2.366 270 E HA 0.415 4.760 4.350 -0.009 0.000 0.266 270 E C -2.736 173.940 176.600 0.127 0.000 1.051 270 E CA -2.168 54.294 56.400 0.104 0.000 0.884 270 E CB -0.111 29.643 29.700 0.089 0.000 1.006 270 E HN 0.328 nan 8.360 nan 0.000 0.417 271 P HA -0.049 nan 4.420 nan 0.000 0.264 271 P C -0.383 176.981 177.300 0.108 0.000 1.179 271 P CA 0.506 63.659 63.100 0.088 0.000 0.763 271 P CB 0.362 32.072 31.700 0.016 0.000 0.806 272 Q N 2.091 121.986 119.800 0.158 0.000 2.214 272 Q HA 0.261 4.595 4.340 -0.009 0.000 0.251 272 Q C 0.379 176.472 176.000 0.154 0.000 0.936 272 Q CA -0.620 55.311 55.803 0.213 0.000 0.894 272 Q CB 0.855 29.826 28.738 0.387 0.000 1.252 272 Q HN 0.421 nan 8.270 nan 0.000 0.448 273 Q N 0.428 120.326 119.800 0.162 0.000 2.500 273 Q HA -0.006 4.328 4.340 -0.009 0.000 0.215 273 Q C 0.913 177.057 176.000 0.240 0.000 1.062 273 Q CA -0.036 55.862 55.803 0.157 0.000 0.996 273 Q CB 0.032 28.849 28.738 0.130 0.000 1.239 273 Q HN 0.654 nan 8.270 nan 0.000 0.578 274 Y N 1.005 121.373 120.300 0.114 0.000 2.014 274 Y HA -0.351 4.194 4.550 -0.009 0.000 0.272 274 Y C 1.998 178.014 175.900 0.194 0.000 1.164 274 Y CA 2.380 60.571 58.100 0.152 0.000 1.114 274 Y CB -0.623 37.905 38.460 0.114 0.000 0.961 274 Y HN 0.572 nan 8.280 nan 0.000 0.489 275 L N 1.265 122.491 121.223 0.005 0.000 1.971 275 L HA -0.145 4.190 4.340 -0.009 0.000 0.215 275 L C -0.673 176.197 176.870 0.000 0.000 1.072 275 L CA 2.521 57.301 54.840 -0.101 0.000 0.758 275 L CB -1.958 40.102 42.059 0.000 0.000 0.889 275 L HN 0.183 nan 8.230 nan 0.000 0.433 276 P HA -0.236 nan 4.420 nan 0.000 0.218 276 P C 1.824 179.274 177.300 0.250 0.000 1.148 276 P CA 1.600 64.862 63.100 0.269 0.000 0.822 276 P CB -0.376 31.547 31.700 0.373 0.000 0.784 277 F N 0.884 120.869 119.950 0.059 0.000 2.146 277 F HA -0.149 4.373 4.527 -0.009 0.000 0.298 277 F C 2.141 177.901 175.800 -0.066 0.000 1.096 277 F CA 1.172 59.179 58.000 0.012 0.000 1.275 277 F CB -0.809 38.216 39.000 0.041 0.000 1.008 277 F HN -0.323 nan 8.300 nan 0.000 0.480 278 V N -0.312 119.522 119.914 -0.132 0.000 2.343 278 V HA -0.333 3.782 4.120 -0.009 0.000 0.247 278 V C 2.105 178.076 176.094 -0.205 0.000 1.051 278 V CA 2.181 64.340 62.300 -0.235 0.000 1.036 278 V CB -1.222 30.410 31.823 -0.318 0.000 0.654 278 V HN 0.542 nan 8.190 nan 0.000 0.451 279 Y N 0.558 120.714 120.300 -0.239 0.000 2.165 279 Y HA -0.245 4.300 4.550 -0.009 0.000 0.286 279 Y C 2.178 177.903 175.900 -0.292 0.000 1.155 279 Y CA 1.719 59.686 58.100 -0.221 0.000 1.164 279 Y CB -0.242 38.140 38.460 -0.130 0.000 0.978 279 Y HN 0.155 nan 8.280 nan 0.000 0.513 280 L N -0.730 120.263 121.223 -0.384 0.000 2.027 280 L HA -0.261 4.073 4.340 -0.009 0.000 0.206 280 L C 2.605 179.172 176.870 -0.505 0.000 1.074 280 L CA 1.651 56.167 54.840 -0.540 0.000 0.745 280 L CB -0.576 41.178 42.059 -0.508 0.000 0.898 280 L HN 0.312 nan 8.230 nan 0.000 0.433 281 M N -0.279 118.989 119.600 -0.553 0.000 2.108 281 M HA -0.273 4.201 4.480 -0.009 0.000 0.261 281 M C 1.923 178.054 176.300 -0.281 0.000 1.066 281 M CA 2.012 57.057 55.300 -0.425 0.000 1.107 281 M CB -0.460 31.902 32.600 -0.398 0.000 1.356 281 M HN 0.218 nan 8.290 nan 0.000 0.406 282 D N -0.068 120.164 120.400 -0.279 0.000 2.144 282 D HA -0.135 4.499 4.640 -0.009 0.000 0.199 282 D C 2.078 178.252 176.300 -0.211 0.000 0.984 282 D CA 1.207 55.090 54.000 -0.194 0.000 0.834 282 D CB 0.080 40.777 40.800 -0.173 0.000 0.955 282 D HN 0.070 nan 8.370 nan 0.000 0.465 283 R N 0.338 120.623 120.500 -0.359 0.000 2.115 283 R HA 0.133 4.468 4.340 -0.009 0.000 0.230 283 R C 0.740 176.930 176.300 -0.184 0.000 1.111 283 R CA 0.588 56.494 56.100 -0.324 0.000 0.976 283 R CB -0.685 29.318 30.300 -0.496 0.000 0.870 283 R HN 0.174 nan 8.270 nan 0.000 0.445 284 A N 0.169 122.877 122.820 -0.186 0.000 2.520 284 A HA -0.056 4.258 4.320 -0.009 0.000 0.235 284 A C 0.786 178.375 177.584 0.008 0.000 1.065 284 A CA 0.301 52.280 52.037 -0.096 0.000 0.764 284 A CB 0.228 19.148 19.000 -0.133 0.000 1.002 284 A HN 0.424 nan 8.150 nan 0.000 0.502 285 H N 0.906 119.955 119.070 -0.035 0.000 2.460 285 H HA 0.447 4.997 4.556 -0.009 0.000 0.297 285 H C -0.036 175.379 175.328 0.144 0.000 1.023 285 H CA 0.979 57.056 56.048 0.048 0.000 1.321 285 H CB 0.195 29.949 29.762 -0.014 0.000 1.455 285 H HN 0.537 nan 8.280 nan 0.000 0.539 286 I N 0.773 121.399 120.570 0.094 0.000 2.730 286 I HA 0.261 4.425 4.170 -0.009 0.000 0.298 286 I C -1.262 174.838 176.117 -0.027 0.000 1.089 286 I CA -1.091 60.216 61.300 0.012 0.000 1.041 286 I CB 2.807 40.845 38.000 0.063 0.000 1.235 286 I HN -0.051 nan 8.210 nan 0.000 0.423 287 I N 5.599 126.134 120.570 -0.058 0.000 2.378 287 I HA 0.377 4.541 4.170 -0.009 0.000 0.291 287 I C -0.934 175.152 176.117 -0.051 0.000 0.992 287 I CA -0.417 60.850 61.300 -0.056 0.000 1.154 287 I CB 1.706 39.673 38.000 -0.055 0.000 1.315 287 I HN 0.268 nan 8.210 nan 0.000 0.448 288 L N 6.853 128.042 121.223 -0.057 0.000 2.325 288 L HA 0.788 5.123 4.340 -0.009 0.000 0.281 288 L C -0.369 176.464 176.870 -0.063 0.000 1.004 288 L CA 0.373 55.175 54.840 -0.064 0.000 0.823 288 L CB 1.449 43.458 42.059 -0.085 0.000 1.236 288 L HN 0.673 nan 8.230 nan 0.000 0.415 289 T N 1.620 116.155 114.554 -0.031 0.000 2.816 289 T HA 0.487 4.831 4.350 -0.009 0.000 0.299 289 T C -0.582 174.128 174.700 0.017 0.000 1.230 289 T CA 0.160 62.259 62.100 -0.002 0.000 1.007 289 T CB 1.485 70.369 68.868 0.027 0.000 1.289 289 T HN 0.737 nan 8.240 nan 0.000 0.508 290 D N -0.234 120.193 120.400 0.045 0.000 2.520 290 D HA 0.268 4.902 4.640 -0.009 0.000 0.223 290 D C 0.525 176.858 176.300 0.055 0.000 1.186 290 D CA -0.171 53.861 54.000 0.053 0.000 0.821 290 D CB 0.326 41.172 40.800 0.077 0.000 1.072 290 D HN 0.329 nan 8.370 nan 0.000 0.518 291 S N -0.959 114.776 115.700 0.059 0.000 2.601 291 S HA 0.543 5.008 4.470 -0.009 0.000 0.271 291 S C 1.324 175.938 174.600 0.022 0.000 1.305 291 S CA -0.064 58.169 58.200 0.055 0.000 1.022 291 S CB 1.353 64.595 63.200 0.071 0.000 0.940 291 S HN 0.244 nan 8.310 nan 0.000 0.525 292 G N 2.286 111.090 108.800 0.006 0.000 2.490 292 G HA2 0.147 4.101 3.960 -0.009 0.000 0.211 292 G HA3 0.147 4.101 3.960 -0.009 0.000 0.211 292 G C 1.342 176.202 174.900 -0.067 0.000 1.159 292 G CA 0.474 45.556 45.100 -0.031 0.000 0.819 292 G HN 0.895 nan 8.290 nan 0.000 0.539 293 G N 1.125 109.901 108.800 -0.039 0.000 2.442 293 G HA2 -0.219 3.735 3.960 -0.009 0.000 0.219 293 G HA3 -0.219 3.735 3.960 -0.009 0.000 0.219 293 G C 1.704 176.588 174.900 -0.027 0.000 1.141 293 G CA 0.825 45.899 45.100 -0.044 0.000 0.763 293 G HN 0.417 nan 8.290 nan 0.000 0.554 294 I N 0.053 120.636 120.570 0.022 0.000 2.676 294 I HA -0.085 4.080 4.170 -0.009 0.000 0.259 294 I C 2.650 178.765 176.117 -0.003 0.000 1.194 294 I CA 0.707 62.044 61.300 0.062 0.000 1.473 294 I CB 0.035 38.122 38.000 0.146 0.000 1.096 294 I HN 0.244 nan 8.210 nan 0.000 0.443 295 Q N 0.163 119.933 119.800 -0.050 0.000 2.369 295 Q HA -0.168 4.167 4.340 -0.009 0.000 0.206 295 Q C 1.419 177.340 176.000 -0.130 0.000 0.963 295 Q CA 1.054 56.814 55.803 -0.071 0.000 0.894 295 Q CB 0.053 28.747 28.738 -0.072 0.000 0.965 295 Q HN 0.598 nan 8.270 nan 0.000 0.475 296 E N 0.251 120.315 120.200 -0.226 0.000 2.447 296 E HA -0.082 4.262 4.350 -0.009 0.000 0.195 296 E C 1.385 177.939 176.600 -0.076 0.000 1.028 296 E CA 0.601 56.798 56.400 -0.337 0.000 0.876 296 E CB 0.419 29.771 29.700 -0.579 0.000 0.885 296 E HN 0.463 nan 8.360 nan 0.000 0.500 297 E N -0.142 120.043 120.200 -0.024 0.000 2.399 297 E HA 0.188 4.532 4.350 -0.009 0.000 0.206 297 E C 2.005 178.620 176.600 0.026 0.000 0.812 297 E CA 0.488 56.907 56.400 0.030 0.000 1.138 297 E CB -0.134 29.605 29.700 0.065 0.000 1.140 297 E HN 0.064 nan 8.360 nan 0.000 0.536 298 A N 2.618 125.445 122.820 0.010 0.000 1.908 298 A HA -0.054 4.260 4.320 -0.009 0.000 0.218 298 A C -0.155 177.411 177.584 -0.029 0.000 1.181 298 A CA 1.525 53.551 52.037 -0.018 0.000 0.627 298 A CB -1.478 17.502 19.000 -0.033 0.000 0.818 298 A HN 0.221 nan 8.150 nan 0.000 0.445 299 P HA -0.117 nan 4.420 nan 0.000 0.217 299 P C 1.476 178.768 177.300 -0.013 0.000 1.148 299 P CA 1.695 64.776 63.100 -0.032 0.000 0.828 299 P CB -0.131 31.561 31.700 -0.013 0.000 0.783 300 S N -1.162 114.546 115.700 0.013 0.000 2.500 300 S HA -0.030 4.434 4.470 -0.009 0.000 0.239 300 S C 1.451 176.059 174.600 0.013 0.000 0.989 300 S CA 0.816 59.031 58.200 0.025 0.000 0.951 300 S CB -0.769 62.459 63.200 0.045 0.000 0.759 300 S HN 0.189 nan 8.310 nan 0.000 0.523 301 L N 0.069 121.289 121.223 -0.005 0.000 2.607 301 L HA 0.272 4.607 4.340 -0.009 0.000 0.228 301 L C 1.474 178.332 176.870 -0.020 0.000 1.123 301 L CA 0.250 55.084 54.840 -0.010 0.000 0.890 301 L CB -0.173 41.870 42.059 -0.026 0.000 1.103 301 L HN 0.422 nan 8.230 nan 0.000 0.468 302 G N 0.645 109.425 108.800 -0.033 0.000 2.149 302 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.235 302 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.235 302 G C -0.096 174.742 174.900 -0.103 0.000 1.018 302 G CA -0.252 44.818 45.100 -0.051 0.000 0.728 302 G HN 0.138 nan 8.290 nan 0.000 0.508 303 K N 0.606 120.936 120.400 -0.117 0.000 2.240 303 K HA 0.480 4.794 4.320 -0.009 0.000 0.271 303 K C -2.607 173.861 176.600 -0.219 0.000 1.018 303 K CA -2.320 53.868 56.287 -0.164 0.000 0.874 303 K CB 1.823 34.258 32.500 -0.108 0.000 1.098 303 K HN 0.049 nan 8.250 nan 0.000 0.458 304 P HA 0.056 nan 4.420 nan 0.000 0.268 304 P C -0.602 176.593 177.300 -0.175 0.000 1.204 304 P CA -0.199 62.715 63.100 -0.311 0.000 0.768 304 P CB 0.588 32.013 31.700 -0.459 0.000 0.842 305 V N 5.244 125.082 119.914 -0.127 0.000 2.487 305 V HA 0.352 4.466 4.120 -0.009 0.000 0.298 305 V C 0.016 176.072 176.094 -0.064 0.000 1.028 305 V CA -0.516 61.736 62.300 -0.080 0.000 0.860 305 V CB 1.428 33.217 31.823 -0.058 0.000 0.991 305 V HN 0.339 nan 8.190 nan 0.000 0.427 306 L N 5.348 126.540 121.223 -0.052 0.000 2.305 306 L HA 0.632 4.966 4.340 -0.009 0.000 0.284 306 L C -0.604 176.250 176.870 -0.027 0.000 1.013 306 L CA -0.802 54.015 54.840 -0.039 0.000 0.819 306 L CB 1.928 43.964 42.059 -0.039 0.000 1.227 306 L HN 0.349 nan 8.230 nan 0.000 0.417 307 V N 4.204 124.107 119.914 -0.018 0.000 2.394 307 V HA 0.273 4.387 4.120 -0.009 0.000 0.282 307 V C 0.600 176.693 176.094 -0.001 0.000 1.031 307 V CA -0.352 61.944 62.300 -0.007 0.000 0.881 307 V CB 1.561 33.383 31.823 -0.003 0.000 0.982 307 V HN 0.775 nan 8.190 nan 0.000 0.451 308 M N 5.937 125.541 119.600 0.006 0.000 3.663 308 M HA 0.332 4.806 4.480 -0.009 0.000 0.198 308 M C 0.251 176.564 176.300 0.022 0.000 1.365 308 M CA 0.542 55.850 55.300 0.014 0.000 1.595 308 M CB -0.508 32.106 32.600 0.024 0.000 1.120 308 M HN 0.551 nan 8.290 nan 0.000 0.522 309 R N -0.692 119.818 120.500 0.015 0.000 2.808 309 R HA 0.325 4.660 4.340 -0.009 0.000 0.272 309 R C 0.263 176.570 176.300 0.011 0.000 0.995 309 R CA -0.663 55.447 56.100 0.016 0.000 0.917 309 R CB 1.980 32.290 30.300 0.016 0.000 1.217 309 R HN 0.225 nan 8.270 nan 0.000 0.471 310 E N 0.097 120.303 120.200 0.011 0.000 2.201 310 E HA 0.081 4.426 4.350 -0.009 0.000 0.193 310 E C -0.379 176.226 176.600 0.008 0.000 0.957 310 E CA 0.719 57.124 56.400 0.008 0.000 0.858 310 E CB 0.676 30.381 29.700 0.008 0.000 0.816 310 E HN 0.405 nan 8.360 nan 0.000 0.475 311 T N 0.050 114.610 114.554 0.010 0.000 2.824 311 T HA 0.228 4.573 4.350 -0.009 0.000 0.280 311 T C -0.400 174.308 174.700 0.012 0.000 0.995 311 T CA -0.445 61.661 62.100 0.010 0.000 1.009 311 T CB 1.688 70.562 68.868 0.010 0.000 0.955 311 T HN -0.075 nan 8.240 nan 0.000 0.452 312 T N 1.908 116.471 114.554 0.014 0.000 2.845 312 T HA 0.212 4.556 4.350 -0.009 0.000 0.288 312 T C 1.274 175.988 174.700 0.023 0.000 0.980 312 T CA -0.752 61.359 62.100 0.018 0.000 1.071 312 T CB 0.617 69.497 68.868 0.021 0.000 0.941 312 T HN 0.693 nan 8.240 nan 0.000 0.487 313 E N 4.053 124.267 120.200 0.025 0.000 2.340 313 E HA 0.052 4.396 4.350 -0.009 0.000 0.194 313 E C 0.403 177.033 176.600 0.051 0.000 0.996 313 E CA 0.184 56.601 56.400 0.028 0.000 0.869 313 E CB 0.252 29.961 29.700 0.015 0.000 0.835 313 E HN 0.333 nan 8.360 nan 0.000 0.493 314 R N 1.440 121.979 120.500 0.064 0.000 2.724 314 R HA 0.316 4.651 4.340 -0.009 0.000 0.284 314 R C -2.105 174.264 176.300 0.116 0.000 1.481 314 R CA -2.367 53.813 56.100 0.133 0.000 1.652 314 R CB 1.003 31.381 30.300 0.130 0.000 1.175 314 R HN 0.002 nan 8.270 nan 0.000 0.613 315 P HA -0.161 nan 4.420 nan 0.000 0.218 315 P C 0.326 177.645 177.300 0.032 0.000 1.148 315 P CA 1.157 64.284 63.100 0.045 0.000 0.822 315 P CB 0.509 32.227 31.700 0.031 0.000 0.784 316 E N -0.094 120.124 120.200 0.030 0.000 2.106 316 E HA -0.108 4.236 4.350 -0.009 0.000 0.192 316 E C 2.154 178.741 176.600 -0.022 0.000 0.984 316 E CA 1.452 57.828 56.400 -0.040 0.000 0.806 316 E CB -1.298 28.289 29.700 -0.189 0.000 0.750 316 E HN 0.169 nan 8.360 nan 0.000 0.458 317 A N 0.735 123.610 122.820 0.093 0.000 1.877 317 A HA -0.143 4.171 4.320 -0.009 0.000 0.216 317 A C 2.493 180.084 177.584 0.012 0.000 1.186 317 A CA 1.436 53.536 52.037 0.105 0.000 0.620 317 A CB -0.800 18.326 19.000 0.210 0.000 0.822 317 A HN 0.152 nan 8.150 nan 0.000 0.443 318 V N -0.057 119.868 119.914 0.018 0.000 2.343 318 V HA -0.249 3.865 4.120 -0.009 0.000 0.247 318 V C 3.055 179.137 176.094 -0.020 0.000 1.051 318 V CA 1.947 64.245 62.300 -0.004 0.000 1.036 318 V CB -1.267 30.559 31.823 0.005 0.000 0.654 318 V HN 0.613 nan 8.190 nan 0.000 0.451 319 A N -0.037 122.773 122.820 -0.017 0.000 1.933 319 A HA -0.095 4.219 4.320 -0.009 0.000 0.218 319 A C 2.337 179.896 177.584 -0.041 0.000 1.175 319 A CA 2.027 54.053 52.037 -0.018 0.000 0.628 319 A CB -0.652 18.343 19.000 -0.008 0.000 0.814 319 A HN 0.588 nan 8.150 nan 0.000 0.444 320 A N -2.014 120.747 122.820 -0.099 0.000 2.067 320 A HA 0.375 4.690 4.320 -0.009 0.000 0.217 320 A C 1.926 179.386 177.584 -0.206 0.000 1.156 320 A CA 1.404 53.294 52.037 -0.246 0.000 0.683 320 A CB -0.836 17.879 19.000 -0.476 0.000 0.808 320 A HN 1.938 nan 8.150 nan 0.000 0.455 321 G N -1.462 107.266 108.800 -0.120 0.000 2.132 321 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.234 321 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.234 321 G C 0.846 175.681 174.900 -0.109 0.000 0.989 321 G CA 1.352 46.395 45.100 -0.094 0.000 0.676 321 G HN 1.213 nan 8.290 nan 0.000 0.522 322 T N -3.219 111.268 114.554 -0.112 0.000 3.051 322 T HA 0.538 4.883 4.350 -0.009 0.000 0.255 322 T C 0.922 175.577 174.700 -0.075 0.000 1.085 322 T CA 0.897 62.939 62.100 -0.097 0.000 1.109 322 T CB 0.854 69.678 68.868 -0.073 0.000 0.921 322 T HN 0.689 nan 8.240 nan 0.000 0.488 323 V N 0.669 120.551 119.914 -0.053 0.000 2.960 323 V HA 0.685 4.800 4.120 -0.009 0.000 0.315 323 V C -0.912 175.159 176.094 -0.039 0.000 1.087 323 V CA -1.202 61.074 62.300 -0.040 0.000 0.982 323 V CB 2.251 34.067 31.823 -0.011 0.000 1.039 323 V HN 0.340 nan 8.190 nan 0.000 0.437 324 K N 2.721 123.100 120.400 -0.035 0.000 2.619 324 K HA 0.524 4.838 4.320 -0.009 0.000 0.251 324 K C -1.675 174.913 176.600 -0.020 0.000 0.987 324 K CA -0.579 55.690 56.287 -0.029 0.000 0.844 324 K CB 1.396 33.873 32.500 -0.039 0.000 1.237 324 K HN 0.580 nan 8.250 nan 0.000 0.447 325 L N 4.472 125.688 121.223 -0.011 0.000 2.380 325 L HA 0.249 4.584 4.340 -0.009 0.000 0.273 325 L C 1.012 177.879 176.870 -0.006 0.000 1.138 325 L CA -0.333 54.504 54.840 -0.006 0.000 0.832 325 L CB 1.185 43.244 42.059 -0.001 0.000 1.124 325 L HN 0.617 nan 8.230 nan 0.000 0.454 326 V N -0.784 119.127 119.914 -0.004 0.000 3.372 326 V HA 0.476 4.591 4.120 -0.009 0.000 0.304 326 V C 0.777 176.871 176.094 -0.000 0.000 1.530 326 V CA 0.167 62.465 62.300 -0.004 0.000 1.080 326 V CB -0.330 31.488 31.823 -0.007 0.000 0.929 326 V HN 1.035 nan 8.190 nan 0.000 0.455 327 G N 2.402 111.204 108.800 0.003 0.000 2.591 327 G HA2 -0.314 3.640 3.960 -0.009 0.000 0.278 327 G HA3 -0.314 3.640 3.960 -0.009 0.000 0.278 327 G C 0.682 175.587 174.900 0.008 0.000 1.293 327 G CA 1.200 46.305 45.100 0.007 0.000 0.930 327 G HN 1.668 nan 8.290 nan 0.000 0.562 328 T N -1.939 112.620 114.554 0.009 0.000 3.176 328 T HA 0.274 4.618 4.350 -0.009 0.000 0.263 328 T C 0.682 175.379 174.700 -0.004 0.000 1.021 328 T CA 0.688 62.792 62.100 0.007 0.000 0.905 328 T CB -0.085 68.792 68.868 0.014 0.000 1.057 328 T HN 0.774 nan 8.240 nan 0.000 0.558 329 N N 1.960 120.658 118.700 -0.003 0.000 2.420 329 N HA 0.065 4.799 4.740 -0.009 0.000 0.262 329 N C 0.997 176.504 175.510 -0.005 0.000 1.144 329 N CA -0.015 53.033 53.050 -0.004 0.000 0.952 329 N CB 1.032 39.518 38.487 -0.001 0.000 1.081 329 N HN 0.443 nan 8.380 nan 0.000 0.480 330 Q N 2.216 122.011 119.800 -0.008 0.000 2.096 330 Q HA -0.310 4.025 4.340 -0.009 0.000 0.208 330 Q C 1.500 177.501 176.000 0.002 0.000 0.993 330 Q CA 1.946 57.746 55.803 -0.006 0.000 0.862 330 Q CB -0.080 28.653 28.738 -0.008 0.000 0.915 330 Q HN 0.687 nan 8.270 nan 0.000 0.416 331 Q N 1.000 120.802 119.800 0.003 0.000 2.030 331 Q HA -0.211 4.124 4.340 -0.009 0.000 0.204 331 Q C 1.941 177.947 176.000 0.009 0.000 0.986 331 Q CA 1.906 57.714 55.803 0.008 0.000 0.843 331 Q CB -0.042 28.700 28.738 0.006 0.000 0.904 331 Q HN 0.405 nan 8.270 nan 0.000 0.420 332 Q N -0.439 119.364 119.800 0.005 0.000 2.124 332 Q HA -0.104 4.231 4.340 -0.009 0.000 0.202 332 Q C 2.185 178.187 176.000 0.003 0.000 0.977 332 Q CA 1.453 57.259 55.803 0.004 0.000 0.850 332 Q CB -0.101 28.638 28.738 0.002 0.000 0.901 332 Q HN 0.480 nan 8.270 nan 0.000 0.429 333 I N 0.101 120.672 120.570 0.001 0.000 2.163 333 I HA -0.319 3.846 4.170 -0.009 0.000 0.240 333 I C 2.405 178.524 176.117 0.003 0.000 1.081 333 I CA 0.849 62.147 61.300 -0.003 0.000 1.353 333 I CB -0.431 37.565 38.000 -0.007 0.000 1.054 333 I HN 0.294 nan 8.210 nan 0.000 0.407 334 C N 0.623 119.932 119.300 0.015 0.000 2.429 334 C HA -0.161 4.293 4.460 -0.009 0.000 0.277 334 C C 2.454 177.470 174.990 0.043 0.000 1.262 334 C CA 0.581 59.620 59.018 0.036 0.000 1.733 334 C CB -1.099 26.669 27.740 0.047 0.000 2.010 334 C HN 0.526 nan 8.230 nan 0.000 0.483 335 D N 1.106 121.525 120.400 0.033 0.000 2.084 335 D HA -0.070 4.565 4.640 -0.009 0.000 0.194 335 D C 2.382 178.695 176.300 0.022 0.000 0.990 335 D CA 1.809 55.830 54.000 0.034 0.000 0.826 335 D CB -0.697 40.117 40.800 0.024 0.000 0.971 335 D HN 0.459 nan 8.370 nan 0.000 0.453 336 A N 0.873 123.698 122.820 0.009 0.000 1.892 336 A HA -0.180 4.135 4.320 -0.009 0.000 0.218 336 A C 2.443 180.022 177.584 -0.008 0.000 1.188 336 A CA 1.230 53.266 52.037 -0.002 0.000 0.631 336 A CB -0.932 18.063 19.000 -0.009 0.000 0.822 336 A HN 0.230 nan 8.150 nan 0.000 0.447 337 L N -0.615 120.597 121.223 -0.018 0.000 2.093 337 L HA -0.149 4.186 4.340 -0.009 0.000 0.208 337 L C 2.879 179.687 176.870 -0.103 0.000 1.085 337 L CA 1.361 56.170 54.840 -0.051 0.000 0.755 337 L CB -0.386 41.636 42.059 -0.061 0.000 0.904 337 L HN 0.350 nan 8.230 nan 0.000 0.435 338 S N 0.099 115.764 115.700 -0.058 0.000 2.356 338 S HA -0.196 4.268 4.470 -0.009 0.000 0.223 338 S C 1.837 176.442 174.600 0.008 0.000 1.032 338 S CA 1.294 59.480 58.200 -0.023 0.000 1.005 338 S CB -0.388 62.921 63.200 0.182 0.000 0.867 338 S HN 0.241 nan 8.310 nan 0.000 0.449 339 L N 2.020 123.259 121.223 0.027 0.000 1.990 339 L HA -0.096 4.238 4.340 -0.009 0.000 0.213 339 L C 1.967 178.871 176.870 0.057 0.000 1.072 339 L CA 1.790 56.653 54.840 0.039 0.000 0.755 339 L CB -0.738 41.338 42.059 0.029 0.000 0.889 339 L HN 0.300 nan 8.230 nan 0.000 0.432 340 L N -1.557 119.703 121.223 0.062 0.000 2.201 340 L HA -0.186 4.149 4.340 -0.009 0.000 0.212 340 L C 2.392 179.384 176.870 0.202 0.000 1.105 340 L CA 0.752 55.686 54.840 0.156 0.000 0.775 340 L CB -0.416 41.722 42.059 0.131 0.000 0.913 340 L HN 0.331 nan 8.230 nan 0.000 0.440 341 L N -0.836 120.428 121.223 0.068 0.000 2.068 341 L HA -0.112 4.223 4.340 -0.009 0.000 0.204 341 L C 2.795 179.677 176.870 0.021 0.000 1.076 341 L CA 1.737 56.581 54.840 0.006 0.000 0.753 341 L CB -0.632 41.313 42.059 -0.191 0.000 0.910 341 L HN 0.390 nan 8.230 nan 0.000 0.439 342 T N -4.369 110.211 114.554 0.044 0.000 2.976 342 T HA -0.069 4.275 4.350 -0.009 0.000 0.257 342 T C 0.801 175.529 174.700 0.048 0.000 1.051 342 T CA 0.161 62.295 62.100 0.057 0.000 1.141 342 T CB -0.104 68.816 68.868 0.086 0.000 0.881 342 T HN 0.009 nan 8.240 nan 0.000 0.461 343 D N 2.868 123.304 120.400 0.060 0.000 2.428 343 D HA 0.346 4.981 4.640 -0.009 0.000 0.221 343 D C -1.984 174.366 176.300 0.083 0.000 1.123 343 D CA -2.783 51.253 54.000 0.060 0.000 0.869 343 D CB 1.723 42.556 40.800 0.054 0.000 1.032 343 D HN 0.039 nan 8.370 nan 0.000 0.506 344 P HA -0.097 nan 4.420 nan 0.000 0.222 344 P C 1.075 178.435 177.300 0.101 0.000 1.147 344 P CA 0.784 63.925 63.100 0.067 0.000 0.790 344 P CB 0.361 32.073 31.700 0.020 0.000 0.780 345 Q N -0.558 119.287 119.800 0.075 0.000 2.163 345 Q HA 0.022 4.357 4.340 -0.009 0.000 0.198 345 Q C 1.995 178.036 176.000 0.067 0.000 0.954 345 Q CA 0.963 56.805 55.803 0.064 0.000 0.851 345 Q CB -0.429 28.332 28.738 0.040 0.000 0.928 345 Q HN 0.091 nan 8.270 nan 0.000 0.459 346 A N -0.232 122.630 122.820 0.069 0.000 2.067 346 A HA -0.181 4.134 4.320 -0.009 0.000 0.219 346 A C 1.720 179.335 177.584 0.050 0.000 1.158 346 A CA 0.936 53.001 52.037 0.048 0.000 0.661 346 A CB -0.677 18.349 19.000 0.044 0.000 0.801 346 A HN 0.643 nan 8.150 nan 0.000 0.452 347 Y N 0.087 120.375 120.300 -0.021 0.000 2.220 347 Y HA -0.158 4.386 4.550 -0.009 0.000 0.291 347 Y C 2.459 178.328 175.900 -0.052 0.000 1.129 347 Y CA 1.935 60.008 58.100 -0.046 0.000 1.161 347 Y CB 0.046 38.483 38.460 -0.038 0.000 0.997 347 Y HN 0.276 nan 8.280 nan 0.000 0.522 348 Q N 0.015 119.900 119.800 0.142 0.000 2.230 348 Q HA -0.064 4.271 4.340 -0.009 0.000 0.202 348 Q C 2.437 178.426 176.000 -0.019 0.000 0.963 348 Q CA 1.015 56.857 55.803 0.064 0.000 0.866 348 Q CB -0.560 28.232 28.738 0.089 0.000 0.931 348 Q HN 0.620 nan 8.270 nan 0.000 0.452 349 A N 0.676 123.481 122.820 -0.024 0.000 1.908 349 A HA -0.159 4.155 4.320 -0.009 0.000 0.218 349 A C 2.128 179.666 177.584 -0.078 0.000 1.181 349 A CA 1.430 53.445 52.037 -0.036 0.000 0.627 349 A CB -0.347 18.639 19.000 -0.025 0.000 0.818 349 A HN 0.280 nan 8.150 nan 0.000 0.445 350 M N -1.739 117.777 119.600 -0.141 0.000 2.216 350 M HA -0.049 4.426 4.480 -0.009 0.000 0.264 350 M C 2.511 178.686 176.300 -0.209 0.000 1.080 350 M CA 1.394 56.582 55.300 -0.186 0.000 1.153 350 M CB -0.363 32.092 32.600 -0.242 0.000 1.356 350 M HN 0.462 nan 8.290 nan 0.000 0.432 351 S N 0.346 115.871 115.700 -0.292 0.000 2.420 351 S HA -0.191 4.273 4.470 -0.009 0.000 0.237 351 S C 1.704 176.247 174.600 -0.095 0.000 1.023 351 S CA 1.528 59.589 58.200 -0.232 0.000 0.991 351 S CB -0.095 62.977 63.200 -0.214 0.000 0.792 351 S HN 0.506 nan 8.310 nan 0.000 0.488 352 Q N 0.148 119.910 119.800 -0.063 0.000 2.384 352 Q HA 0.413 4.748 4.340 -0.009 0.000 0.207 352 Q C 0.805 176.800 176.000 -0.008 0.000 0.904 352 Q CA 0.196 55.988 55.803 -0.019 0.000 0.933 352 Q CB 0.176 28.914 28.738 0.001 0.000 1.077 352 Q HN 0.596 nan 8.270 nan 0.000 0.522 353 A N 2.369 125.166 122.820 -0.039 0.000 2.577 353 A HA -0.070 4.245 4.320 -0.009 0.000 0.233 353 A C -0.029 177.541 177.584 -0.023 0.000 1.076 353 A CA 0.021 52.029 52.037 -0.048 0.000 0.767 353 A CB -0.106 18.822 19.000 -0.120 0.000 1.017 353 A HN 0.405 nan 8.150 nan 0.000 0.511 354 H N 1.609 120.671 119.070 -0.013 0.000 2.620 354 H HA 0.257 4.807 4.556 -0.009 0.000 0.313 354 H C -0.453 174.876 175.328 0.002 0.000 1.075 354 H CA -0.688 55.356 56.048 -0.006 0.000 1.397 354 H CB 0.501 30.256 29.762 -0.011 0.000 1.446 354 H HN 0.588 nan 8.280 nan 0.000 0.493 355 N N 5.503 124.234 118.700 0.052 0.000 2.416 355 N HA 0.029 4.764 4.740 -0.009 0.000 0.265 355 N C -1.610 173.950 175.510 0.085 0.000 1.195 355 N CA -2.186 50.897 53.050 0.054 0.000 0.943 355 N CB 0.934 39.479 38.487 0.096 0.000 1.115 355 N HN 0.493 nan 8.380 nan 0.000 0.481 356 P HA -0.074 nan 4.420 nan 0.000 0.230 356 P C 0.306 177.461 177.300 -0.240 0.000 1.158 356 P CA 0.968 64.008 63.100 -0.099 0.000 0.769 356 P CB -0.010 31.532 31.700 -0.263 0.000 0.807 357 Y N 0.185 120.508 120.300 0.039 0.000 2.529 357 Y HA 0.372 4.916 4.550 -0.009 0.000 0.290 357 Y C 1.645 177.568 175.900 0.038 0.000 1.177 357 Y CA 0.752 58.873 58.100 0.035 0.000 1.305 357 Y CB 0.011 38.487 38.460 0.026 0.000 1.047 357 Y HN 0.034 nan 8.280 nan 0.000 0.522 358 G N 0.062 108.942 108.800 0.133 0.000 2.353 358 G HA2 0.116 4.071 3.960 -0.009 0.000 0.308 358 G HA3 0.116 4.071 3.960 -0.009 0.000 0.308 358 G C -1.361 173.590 174.900 0.084 0.000 1.418 358 G CA -0.270 44.888 45.100 0.096 0.000 0.966 358 G HN 0.097 nan 8.290 nan 0.000 0.638 359 D N -1.768 118.669 120.400 0.062 0.000 2.540 359 D HA 0.433 5.067 4.640 -0.009 0.000 0.229 359 D C 1.514 177.840 176.300 0.043 0.000 1.250 359 D CA 0.779 54.811 54.000 0.053 0.000 0.817 359 D CB 0.244 41.070 40.800 0.043 0.000 1.060 359 D HN 2.165 nan 8.370 nan 0.000 0.508 360 G N 1.054 109.880 108.800 0.044 0.000 2.159 360 G HA2 -0.334 3.621 3.960 -0.009 0.000 0.256 360 G HA3 -0.334 3.621 3.960 -0.009 0.000 0.256 360 G C 0.735 175.648 174.900 0.021 0.000 0.977 360 G CA 0.340 45.462 45.100 0.036 0.000 0.652 360 G HN 0.429 nan 8.290 nan 0.000 0.531 361 K N -0.066 120.342 120.400 0.014 0.000 2.414 361 K HA 0.586 4.900 4.320 -0.009 0.000 0.204 361 K C 2.363 178.949 176.600 -0.024 0.000 1.026 361 K CA 0.415 56.701 56.287 -0.002 0.000 1.108 361 K CB 0.523 33.026 32.500 0.004 0.000 0.855 361 K HN 0.364 nan 8.250 nan 0.000 0.517 362 A N 0.928 123.732 122.820 -0.026 0.000 1.892 362 A HA -0.219 4.095 4.320 -0.009 0.000 0.218 362 A C 2.185 179.691 177.584 -0.130 0.000 1.188 362 A CA 1.592 53.594 52.037 -0.058 0.000 0.631 362 A CB -0.952 18.024 19.000 -0.039 0.000 0.822 362 A HN 0.459 nan 8.150 nan 0.000 0.447 363 C N -0.950 118.274 119.300 -0.126 0.000 2.422 363 C HA -0.109 4.345 4.460 -0.009 0.000 0.279 363 C C 2.880 177.767 174.990 -0.171 0.000 1.305 363 C CA 1.098 60.011 59.018 -0.175 0.000 1.757 363 C CB -1.516 26.140 27.740 -0.139 0.000 1.962 363 C HN 0.689 nan 8.230 nan 0.000 0.499 364 Q N 0.328 120.064 119.800 -0.107 0.000 2.079 364 Q HA -0.111 4.224 4.340 -0.009 0.000 0.200 364 Q C 2.453 178.401 176.000 -0.088 0.000 0.974 364 Q CA 1.189 56.947 55.803 -0.076 0.000 0.840 364 Q CB -0.184 28.533 28.738 -0.035 0.000 0.898 364 Q HN 0.656 nan 8.270 nan 0.000 0.430 365 R N 0.325 120.769 120.500 -0.094 0.000 2.081 365 R HA -0.083 4.252 4.340 -0.009 0.000 0.235 365 R C 2.247 178.438 176.300 -0.181 0.000 1.131 365 R CA 1.172 57.221 56.100 -0.085 0.000 0.960 365 R CB -0.317 29.961 30.300 -0.035 0.000 0.856 365 R HN 0.263 nan 8.270 nan 0.000 0.436 366 I N 0.717 121.081 120.570 -0.345 0.000 2.226 366 I HA -0.256 3.908 4.170 -0.009 0.000 0.245 366 I C 2.650 178.502 176.117 -0.441 0.000 1.100 366 I CA 1.265 62.165 61.300 -0.667 0.000 1.374 366 I CB -0.421 37.020 38.000 -0.932 0.000 1.057 366 I HN 0.180 nan 8.210 nan 0.000 0.413 367 A N 0.475 123.103 122.820 -0.319 0.000 1.902 367 A HA -0.246 4.068 4.320 -0.009 0.000 0.217 367 A C 1.976 179.579 177.584 0.031 0.000 1.181 367 A CA 2.098 54.002 52.037 -0.222 0.000 0.623 367 A CB -0.602 18.301 19.000 -0.162 0.000 0.818 367 A HN 0.345 nan 8.150 nan 0.000 0.443 368 D N 0.017 120.407 120.400 -0.018 0.000 2.097 368 D HA -0.123 4.511 4.640 -0.009 0.000 0.195 368 D C 1.860 178.157 176.300 -0.004 0.000 0.989 368 D CA 1.336 55.346 54.000 0.018 0.000 0.827 368 D CB -0.356 40.446 40.800 0.002 0.000 0.966 368 D HN 0.525 nan 8.370 nan 0.000 0.456 369 I N 0.542 121.061 120.570 -0.085 0.000 2.226 369 I HA -0.215 3.950 4.170 -0.009 0.000 0.245 369 I C 2.369 178.406 176.117 -0.134 0.000 1.100 369 I CA 0.649 61.852 61.300 -0.161 0.000 1.374 369 I CB -0.105 37.691 38.000 -0.341 0.000 1.057 369 I HN -0.035 nan 8.210 nan 0.000 0.413 370 L N 0.343 121.498 121.223 -0.114 0.000 2.201 370 L HA -0.119 4.215 4.340 -0.009 0.000 0.212 370 L C 2.707 179.664 176.870 0.145 0.000 1.105 370 L CA 0.899 55.693 54.840 -0.077 0.000 0.775 370 L CB -0.622 41.404 42.059 -0.055 0.000 0.913 370 L HN 0.231 nan 8.230 nan 0.000 0.440 371 A N -0.185 122.760 122.820 0.209 0.000 2.067 371 A HA -0.134 4.180 4.320 -0.009 0.000 0.219 371 A C 1.514 179.084 177.584 -0.023 0.000 1.158 371 A CA 0.555 52.595 52.037 0.005 0.000 0.661 371 A CB -0.257 18.731 19.000 -0.019 0.000 0.801 371 A HN 0.270 nan 8.150 nan 0.000 0.452 372 K N 0.000 120.415 120.400 0.025 0.000 2.780 372 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 372 K CA 0.000 56.311 56.287 0.041 0.000 0.838 372 K CB 0.000 32.545 32.500 0.075 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543