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 1i48_1_H DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.812 175.900 -0.146 0.000 1.272 50 Y CA 0.000 58.042 58.100 -0.096 0.000 1.940 50 Y CB 0.000 38.399 38.460 -0.101 0.000 1.050 51 A N 0.065 122.718 122.820 -0.278 0.000 2.475 51 A HA 0.643 4.963 4.320 -0.000 0.000 0.281 51 A C 0.645 177.956 177.584 -0.454 0.000 1.263 51 A CA 0.254 51.961 52.037 -0.549 0.000 0.776 51 A CB 0.635 18.953 19.000 -1.137 0.000 1.347 51 A HN 0.630 nan 8.150 nan 0.000 0.443 52 S N -0.661 114.743 115.700 -0.493 0.000 2.438 52 S HA 0.024 4.494 4.470 -0.000 0.000 0.220 52 S C 1.654 176.118 174.600 -0.226 0.000 1.045 52 S CA 1.282 59.338 58.200 -0.240 0.000 0.940 52 S CB -1.150 62.015 63.200 -0.058 0.000 0.863 52 S HN 1.168 nan 8.310 nan 0.000 0.539 53 F N 2.117 122.041 119.950 -0.044 0.000 2.346 53 F HA 0.264 4.791 4.527 -0.000 0.000 0.301 53 F C 0.571 176.354 175.800 -0.028 0.000 1.070 53 F CA 0.049 58.025 58.000 -0.040 0.000 1.407 53 F CB -0.927 38.038 39.000 -0.059 0.000 1.072 53 F HN 0.066 nan 8.300 nan 0.000 0.543 54 L N 1.740 122.781 121.223 -0.304 0.000 2.272 54 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 54 L C 0.465 177.276 176.870 -0.098 0.000 1.032 54 L CA -0.299 54.461 54.840 -0.134 0.000 0.810 54 L CB 1.217 43.173 42.059 -0.171 0.000 1.205 54 L HN 0.127 nan 8.230 nan 0.000 0.422 55 N N 0.223 118.903 118.700 -0.035 0.000 2.324 55 N HA 0.002 4.741 4.740 -0.000 0.000 0.235 55 N C 0.248 175.745 175.510 -0.021 0.000 1.162 55 N CA -0.039 52.993 53.050 -0.030 0.000 0.834 55 N CB 0.987 39.464 38.487 -0.016 0.000 1.354 55 N HN 0.423 nan 8.380 nan 0.000 0.471 56 S N 1.462 117.155 115.700 -0.010 0.000 2.528 56 S HA 0.078 4.548 4.470 -0.000 0.000 0.277 56 S C 0.700 175.272 174.600 -0.046 0.000 1.297 56 S CA -0.406 57.785 58.200 -0.014 0.000 1.052 56 S CB 0.902 64.107 63.200 0.010 0.000 0.917 56 S HN 0.035 nan 8.310 nan 0.000 0.492 57 D N 4.513 124.879 120.400 -0.056 0.000 2.157 57 D HA -0.131 4.509 4.640 -0.000 0.000 0.191 57 D C 2.033 178.226 176.300 -0.178 0.000 1.004 57 D CA 1.806 55.752 54.000 -0.089 0.000 0.854 57 D CB -0.743 40.016 40.800 -0.069 0.000 0.936 57 D HN 0.767 nan 8.370 nan 0.000 0.446 58 G N 0.117 108.766 108.800 -0.253 0.000 2.529 58 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 58 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 58 G C 1.866 176.426 174.900 -0.567 0.000 1.177 58 G CA 1.512 46.132 45.100 -0.800 0.000 0.773 58 G HN 0.296 nan 8.290 nan 0.000 0.573 59 S N -0.064 115.517 115.700 -0.199 0.000 2.383 59 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 59 S C 2.480 177.099 174.600 0.030 0.000 1.030 59 S CA 1.247 59.444 58.200 -0.006 0.000 1.002 59 S CB -0.279 62.954 63.200 0.055 0.000 0.829 59 S HN 0.219 nan 8.310 nan 0.000 0.467 60 V N 2.073 121.961 119.914 -0.044 0.000 2.244 60 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 60 V C 2.658 178.697 176.094 -0.092 0.000 1.042 60 V CA 1.617 63.894 62.300 -0.038 0.000 1.006 60 V CB -1.320 30.461 31.823 -0.070 0.000 0.641 60 V HN 0.544 nan 8.190 nan 0.000 0.446 61 A N -0.722 122.008 122.820 -0.148 0.000 2.148 61 A HA -0.199 4.121 4.320 -0.000 0.000 0.222 61 A C 2.110 179.612 177.584 -0.137 0.000 1.161 61 A CA 1.990 53.937 52.037 -0.150 0.000 0.662 61 A CB -0.591 18.311 19.000 -0.162 0.000 0.799 61 A HN 0.592 nan 8.150 nan 0.000 0.466 62 I N -3.049 117.442 120.570 -0.131 0.000 2.729 62 I HA -0.015 4.155 4.170 -0.000 0.000 0.256 62 I C 1.752 177.719 176.117 -0.249 0.000 1.115 62 I CA 0.821 62.020 61.300 -0.168 0.000 1.446 62 I CB 0.002 37.917 38.000 -0.142 0.000 1.176 62 I HN 0.338 nan 8.210 nan 0.000 0.446 63 H N 0.246 119.324 119.070 0.013 0.000 2.652 63 H HA 0.410 4.966 4.556 -0.000 0.000 0.274 63 H C 0.742 176.098 175.328 0.047 0.000 1.021 63 H CA -0.111 55.992 56.048 0.091 0.000 1.187 63 H CB 0.324 30.205 29.762 0.199 0.000 1.505 63 H HN 0.150 nan 8.280 nan 0.000 0.530 64 A N 1.025 123.791 122.820 -0.090 0.000 2.548 64 A HA 0.382 4.702 4.320 -0.000 0.000 0.247 64 A C 1.515 178.801 177.584 -0.497 0.000 1.067 64 A CA 0.717 52.419 52.037 -0.560 0.000 0.757 64 A CB -0.802 17.955 19.000 -0.405 0.000 0.996 64 A HN 0.686 nan 8.150 nan 0.000 0.504 65 G N 1.884 110.199 108.800 -0.808 0.000 2.221 65 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.265 65 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.265 65 G C 0.229 175.153 174.900 0.040 0.000 1.041 65 G CA 1.039 46.014 45.100 -0.210 0.000 0.807 65 G HN 0.902 nan 8.290 nan 0.000 0.502 66 E N -2.122 118.188 120.200 0.183 0.000 3.935 66 E HA 0.162 4.512 4.350 -0.000 0.000 0.244 66 E C 2.030 178.790 176.600 0.266 0.000 1.295 66 E CA -0.124 56.386 56.400 0.182 0.000 1.728 66 E CB -0.076 29.687 29.700 0.104 0.000 1.750 66 E HN 0.076 nan 8.360 nan 0.000 0.721 67 R N 1.712 122.429 120.500 0.362 0.000 2.190 67 R HA -0.201 4.139 4.340 -0.000 0.000 0.255 67 R C 1.975 178.408 176.300 0.222 0.000 1.143 67 R CA 1.813 58.123 56.100 0.351 0.000 0.965 67 R CB -0.827 29.724 30.300 0.418 0.000 0.889 67 R HN 0.210 nan 8.270 nan 0.000 0.448 68 L N -2.328 119.029 121.223 0.223 0.000 2.004 68 L HA 0.174 4.514 4.340 -0.000 0.000 0.205 68 L C 1.456 178.391 176.870 0.109 0.000 1.089 68 L CA 1.122 56.019 54.840 0.095 0.000 0.756 68 L CB -0.542 41.483 42.059 -0.055 0.000 0.900 68 L HN 0.429 nan 8.230 nan 0.000 0.440 69 G N -2.099 106.791 108.800 0.149 0.000 2.708 69 G HA2 0.522 4.482 3.960 -0.000 0.000 0.289 69 G HA3 0.522 4.482 3.960 -0.000 0.000 0.289 69 G C -0.307 174.669 174.900 0.127 0.000 1.416 69 G CA -0.468 44.701 45.100 0.115 0.000 0.829 69 G HN -0.008 nan 8.290 nan 0.000 0.480 70 R N -1.334 119.225 120.500 0.097 0.000 2.555 70 R HA 0.267 4.607 4.340 -0.000 0.000 0.312 70 R C 1.381 177.732 176.300 0.084 0.000 0.938 70 R CA 0.718 56.874 56.100 0.093 0.000 1.112 70 R CB 0.869 31.220 30.300 0.085 0.000 1.535 70 R HN 1.371 nan 8.270 nan 0.000 0.525 71 G N 1.510 110.353 108.800 0.072 0.000 2.187 71 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.261 71 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.261 71 G C 0.364 175.306 174.900 0.070 0.000 1.000 71 G CA 0.601 45.739 45.100 0.064 0.000 0.718 71 G HN 0.369 nan 8.290 nan 0.000 0.519 72 I N 0.814 121.424 120.570 0.067 0.000 4.219 72 I HA 0.151 4.321 4.170 -0.000 0.000 0.329 72 I C 1.094 177.240 176.117 0.049 0.000 1.427 72 I CA 0.234 61.571 61.300 0.061 0.000 1.151 72 I CB 0.502 38.540 38.000 0.064 0.000 1.369 72 I HN 0.235 nan 8.210 nan 0.000 0.521 73 V N 2.475 122.417 119.914 0.047 0.000 3.972 73 V HA -0.231 3.889 4.120 -0.000 0.000 0.401 73 V C 0.139 176.255 176.094 0.036 0.000 1.430 73 V CA 1.327 63.651 62.300 0.040 0.000 1.803 73 V CB -2.050 29.793 31.823 0.033 0.000 1.686 73 V HN 0.718 nan 8.190 nan 0.000 0.457 74 T N 0.572 115.149 114.554 0.037 0.000 2.977 74 T HA 0.493 4.843 4.350 -0.000 0.000 0.345 74 T C -0.250 174.470 174.700 0.034 0.000 1.562 74 T CA -0.261 61.858 62.100 0.032 0.000 1.090 74 T CB 1.717 70.604 68.868 0.031 0.000 1.383 74 T HN 0.733 nan 8.240 nan 0.000 0.484 75 D N 0.259 120.675 120.400 0.027 0.000 2.325 75 D HA 0.388 5.028 4.640 -0.000 0.000 0.234 75 D C 0.743 177.061 176.300 0.030 0.000 1.122 75 D CA -0.378 53.639 54.000 0.027 0.000 0.850 75 D CB -0.340 40.473 40.800 0.020 0.000 0.921 75 D HN 0.851 nan 8.370 nan 0.000 0.513 76 A N 0.098 122.938 122.820 0.033 0.000 2.327 76 A HA 0.451 4.771 4.320 -0.000 0.000 0.283 76 A C 1.105 178.719 177.584 0.049 0.000 1.127 76 A CA -0.652 51.406 52.037 0.036 0.000 0.810 76 A CB 0.441 19.459 19.000 0.030 0.000 1.066 76 A HN 0.095 nan 8.150 nan 0.000 0.492 77 I N 1.082 121.682 120.570 0.051 0.000 2.163 77 I HA -0.111 4.059 4.170 -0.000 0.000 0.240 77 I C 2.000 178.158 176.117 0.069 0.000 1.081 77 I CA 1.964 63.300 61.300 0.062 0.000 1.353 77 I CB -0.298 37.735 38.000 0.056 0.000 1.054 77 I HN 0.831 nan 8.210 nan 0.000 0.407 78 T N -1.793 112.808 114.554 0.078 0.000 2.788 78 T HA 0.131 4.481 4.350 -0.000 0.000 0.287 78 T C 0.336 175.113 174.700 0.129 0.000 1.007 78 T CA -0.571 61.600 62.100 0.119 0.000 1.005 78 T CB 0.658 69.640 68.868 0.191 0.000 1.012 78 T HN 0.026 nan 8.240 nan 0.000 0.530 79 T N 4.016 118.685 114.554 0.190 0.000 2.780 79 T HA 0.406 4.756 4.350 -0.000 0.000 0.294 79 T C -2.181 172.613 174.700 0.156 0.000 0.949 79 T CA -0.831 61.367 62.100 0.163 0.000 1.074 79 T CB 0.675 69.636 68.868 0.155 0.000 0.910 79 T HN 0.586 nan 8.240 nan 0.000 0.501 80 P HA 0.176 nan 4.420 nan 0.000 0.271 80 P C -0.754 176.529 177.300 -0.028 0.000 1.216 80 P CA -0.363 62.730 63.100 -0.013 0.000 0.776 80 P CB 0.606 32.302 31.700 -0.007 0.000 0.881 81 V N 4.202 124.048 119.914 -0.114 0.000 2.353 81 V HA 0.067 4.187 4.120 -0.000 0.000 0.264 81 V C 0.614 176.656 176.094 -0.087 0.000 1.049 81 V CA -0.479 61.757 62.300 -0.106 0.000 0.896 81 V CB 1.062 32.765 31.823 -0.200 0.000 1.025 81 V HN 0.262 nan 8.190 nan 0.000 0.475 82 V N 5.626 125.499 119.914 -0.068 0.000 2.353 82 V HA 0.253 4.373 4.120 -0.000 0.000 0.264 82 V C 0.648 176.674 176.094 -0.113 0.000 1.049 82 V CA -0.395 61.855 62.300 -0.085 0.000 0.896 82 V CB 0.798 32.575 31.823 -0.076 0.000 1.025 82 V HN 0.800 nan 8.190 nan 0.000 0.475 83 N N 3.406 122.033 118.700 -0.121 0.000 3.322 83 N HA 0.171 4.911 4.740 -0.000 0.000 0.290 83 N C -0.059 175.344 175.510 -0.179 0.000 1.297 83 N CA 0.112 53.081 53.050 -0.135 0.000 1.167 83 N CB 1.197 39.617 38.487 -0.111 0.000 1.434 83 N HN 0.629 nan 8.380 nan 0.000 0.526 84 T N -0.994 113.407 114.554 -0.254 0.000 2.885 84 T HA 0.249 4.599 4.350 -0.000 0.000 0.285 84 T C 1.244 175.686 174.700 -0.430 0.000 1.019 84 T CA -0.514 61.370 62.100 -0.360 0.000 1.010 84 T CB 1.054 69.607 68.868 -0.525 0.000 1.022 84 T HN 0.276 nan 8.240 nan 0.000 0.466 85 S N 2.221 117.668 115.700 -0.421 0.000 2.503 85 S HA 0.608 5.078 4.470 -0.000 0.000 0.215 85 S C 0.604 174.777 174.600 -0.712 0.000 1.003 85 S CA 0.284 58.202 58.200 -0.470 0.000 0.910 85 S CB 0.043 63.049 63.200 -0.323 0.000 0.790 85 S HN 1.027 nan 8.310 nan 0.000 0.514 86 A N -0.206 122.204 122.820 -0.684 0.000 2.557 86 A HA 0.736 5.056 4.320 -0.000 0.000 0.292 86 A C -2.196 174.936 177.584 -0.752 0.000 1.139 86 A CA -0.915 50.755 52.037 -0.612 0.000 0.665 86 A CB 0.484 19.326 19.000 -0.264 0.000 1.285 86 A HN 0.350 nan 8.150 nan 0.000 0.433 87 Y N -0.249 119.986 120.300 -0.109 0.000 2.406 87 Y HA 0.568 5.118 4.550 -0.000 0.000 0.340 87 Y C -0.071 175.696 175.900 -0.222 0.000 0.975 87 Y CA -0.750 57.237 58.100 -0.188 0.000 1.056 87 Y CB 1.536 39.821 38.460 -0.291 0.000 1.210 87 Y HN 0.775 nan 8.280 nan 0.000 0.448 88 F N 0.519 120.388 119.950 -0.135 0.000 2.375 88 F HA 0.899 5.426 4.527 -0.000 0.000 0.317 88 F C -1.441 174.143 175.800 -0.360 0.000 1.124 88 F CA -1.543 56.407 58.000 -0.084 0.000 1.050 88 F CB 0.744 39.745 39.000 0.001 0.000 1.314 88 F HN 0.166 nan 8.300 nan 0.000 0.511 89 F N 0.305 120.356 119.950 0.168 0.000 2.576 89 F HA 0.402 4.929 4.527 -0.000 0.000 0.313 89 F C 0.945 176.913 175.800 0.279 0.000 1.078 89 F CA -0.998 57.029 58.000 0.045 0.000 0.921 89 F CB 1.496 40.528 39.000 0.053 0.000 1.232 89 F HN 0.460 nan 8.300 nan 0.000 0.459 90 N N 1.183 120.090 118.700 0.346 0.000 2.188 90 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 90 N C -0.331 175.319 175.510 0.233 0.000 1.018 90 N CA 1.128 54.365 53.050 0.311 0.000 0.858 90 N CB 0.091 38.704 38.487 0.210 0.000 0.989 90 N HN 0.627 nan 8.380 nan 0.000 0.426 91 K N -2.198 118.329 120.400 0.213 0.000 2.568 91 K HA 0.370 4.690 4.320 -0.000 0.000 0.273 91 K C 0.363 177.030 176.600 0.112 0.000 0.951 91 K CA -0.629 55.743 56.287 0.143 0.000 0.854 91 K CB 0.842 33.403 32.500 0.102 0.000 1.424 91 K HN -0.317 nan 8.250 nan 0.000 0.427 92 T N -0.168 114.424 114.554 0.064 0.000 2.653 92 T HA -0.323 4.027 4.350 -0.000 0.000 0.268 92 T C 1.970 176.677 174.700 0.011 0.000 1.035 92 T CA 2.415 64.522 62.100 0.012 0.000 1.154 92 T CB -0.668 68.205 68.868 0.008 0.000 0.862 92 T HN 0.785 nan 8.240 nan 0.000 0.441 93 S N 2.016 117.737 115.700 0.035 0.000 2.372 93 S HA -0.300 4.170 4.470 -0.000 0.000 0.227 93 S C 1.945 176.578 174.600 0.055 0.000 1.044 93 S CA 1.786 60.009 58.200 0.038 0.000 1.050 93 S CB -0.656 62.571 63.200 0.044 0.000 0.901 93 S HN 0.656 nan 8.310 nan 0.000 0.447 94 E N 0.705 120.960 120.200 0.092 0.000 2.051 94 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 94 E C 2.134 178.833 176.600 0.165 0.000 0.991 94 E CA 1.233 57.723 56.400 0.150 0.000 0.799 94 E CB -0.359 29.465 29.700 0.207 0.000 0.748 94 E HN 0.498 nan 8.360 nan 0.000 0.449 95 L N 1.207 122.444 121.223 0.022 0.000 2.081 95 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 95 L C 1.967 178.792 176.870 -0.076 0.000 1.080 95 L CA 1.546 56.192 54.840 -0.324 0.000 0.754 95 L CB -0.278 41.413 42.059 -0.615 0.000 0.893 95 L HN 0.129 nan 8.230 nan 0.000 0.433 96 I N -0.600 119.952 120.570 -0.030 0.000 2.202 96 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 96 I C 2.123 178.250 176.117 0.017 0.000 1.091 96 I CA 1.359 62.650 61.300 -0.014 0.000 1.368 96 I CB -0.437 37.557 38.000 -0.010 0.000 1.058 96 I HN 0.269 nan 8.210 nan 0.000 0.410 97 D N 0.629 121.064 120.400 0.059 0.000 2.127 97 D HA -0.274 4.366 4.640 -0.000 0.000 0.190 97 D C 1.905 178.261 176.300 0.093 0.000 1.000 97 D CA 1.553 55.596 54.000 0.071 0.000 0.839 97 D CB -0.534 40.325 40.800 0.098 0.000 0.955 97 D HN 0.286 nan 8.370 nan 0.000 0.446 98 F N 1.776 121.755 119.950 0.047 0.000 2.091 98 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 98 F C 1.934 177.753 175.800 0.032 0.000 1.103 98 F CA 1.453 59.497 58.000 0.072 0.000 1.228 98 F CB -0.059 39.070 39.000 0.215 0.000 0.984 98 F HN -0.217 nan 8.300 nan 0.000 0.477 99 K N 0.553 120.809 120.400 -0.241 0.000 2.209 99 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 99 K C 1.533 177.974 176.600 -0.266 0.000 1.048 99 K CA 1.209 57.284 56.287 -0.353 0.000 0.940 99 K CB -0.402 32.025 32.500 -0.123 0.000 0.729 99 K HN 0.505 nan 8.250 nan 0.000 0.451 100 E N 0.681 120.784 120.200 -0.162 0.000 2.437 100 E HA -0.010 4.340 4.350 -0.000 0.000 0.189 100 E C -0.489 176.041 176.600 -0.117 0.000 1.054 100 E CA -0.110 56.222 56.400 -0.112 0.000 0.874 100 E CB 0.247 29.913 29.700 -0.057 0.000 1.011 100 E HN -0.046 nan 8.360 nan 0.000 0.474 101 K N 0.304 120.593 120.400 -0.185 0.000 3.150 101 K HA -0.207 4.113 4.320 -0.000 0.000 0.267 101 K C 0.525 177.092 176.600 -0.056 0.000 1.028 101 K CA 0.356 56.555 56.287 -0.146 0.000 0.753 101 K CB -1.146 31.277 32.500 -0.128 0.000 1.288 101 K HN 0.115 nan 8.250 nan 0.000 0.473 102 R N -0.952 119.539 120.500 -0.014 0.000 2.469 102 R HA 0.204 4.544 4.340 -0.000 0.000 0.250 102 R C 0.624 176.958 176.300 0.057 0.000 0.909 102 R CA -0.170 55.941 56.100 0.018 0.000 1.050 102 R CB 0.748 31.059 30.300 0.019 0.000 1.256 102 R HN 0.194 nan 8.270 nan 0.000 0.550 103 R N -0.162 120.406 120.500 0.115 0.000 2.888 103 R HA 0.628 4.968 4.340 -0.000 0.000 0.264 103 R C -1.783 174.645 176.300 0.213 0.000 1.045 103 R CA -0.534 55.659 56.100 0.155 0.000 0.962 103 R CB 2.011 32.437 30.300 0.209 0.000 1.210 103 R HN 0.021 nan 8.270 nan 0.000 0.479 104 A N 1.089 123.972 122.820 0.105 0.000 2.318 104 A HA 0.679 4.999 4.320 -0.000 0.000 0.324 104 A C -1.058 176.427 177.584 -0.164 0.000 1.170 104 A CA -0.359 51.688 52.037 0.018 0.000 0.810 104 A CB 1.558 20.511 19.000 -0.078 0.000 1.198 104 A HN 0.548 nan 8.150 nan 0.000 0.484 105 S N 0.620 116.136 115.700 -0.307 0.000 2.586 105 S HA 0.475 4.945 4.470 -0.000 0.000 0.277 105 S C -0.449 173.767 174.600 -0.641 0.000 1.131 105 S CA -0.520 57.286 58.200 -0.656 0.000 0.848 105 S CB 0.238 62.887 63.200 -0.919 0.000 1.091 105 S HN 0.561 nan 8.310 nan 0.000 0.453 106 F N 1.843 121.446 119.950 -0.578 0.000 2.615 106 F HA 0.290 4.817 4.527 -0.000 0.000 0.297 106 F C 1.981 177.737 175.800 -0.072 0.000 1.124 106 F CA 0.840 58.626 58.000 -0.357 0.000 1.451 106 F CB -0.005 38.562 39.000 -0.722 0.000 1.103 106 F HN 0.920 nan 8.300 nan 0.000 0.569 107 E N -0.837 119.335 120.200 -0.046 0.000 4.234 107 E HA -0.388 3.962 4.350 -0.000 0.000 0.187 107 E C -0.316 176.561 176.600 0.461 0.000 1.237 107 E CA 1.672 58.224 56.400 0.254 0.000 2.362 107 E CB -1.177 28.872 29.700 0.580 0.000 1.813 107 E HN 0.361 nan 8.360 nan 0.000 0.402 108 Y N -0.522 119.896 120.300 0.196 0.000 2.562 108 Y HA 0.536 5.086 4.550 -0.000 0.000 0.343 108 Y C 1.014 176.945 175.900 0.051 0.000 1.025 108 Y CA 0.230 58.277 58.100 -0.088 0.000 1.082 108 Y CB 1.924 39.927 38.460 -0.762 0.000 1.264 108 Y HN 0.168 nan 8.280 nan 0.000 0.478 109 G N 2.290 110.843 108.800 -0.412 0.000 2.462 109 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 109 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 109 G C 1.450 176.338 174.900 -0.019 0.000 1.121 109 G CA 0.675 45.668 45.100 -0.178 0.000 0.758 109 G HN 0.640 nan 8.290 nan 0.000 0.559 110 R N -0.888 119.615 120.500 0.003 0.000 2.189 110 R HA 0.003 4.343 4.340 -0.000 0.000 0.218 110 R C 1.089 177.576 176.300 0.311 0.000 1.074 110 R CA 0.498 56.680 56.100 0.137 0.000 0.991 110 R CB -0.079 30.306 30.300 0.142 0.000 0.883 110 R HN 0.437 nan 8.270 nan 0.000 0.457 111 Y N -0.673 119.715 120.300 0.147 0.000 2.461 111 Y HA 0.391 4.941 4.550 -0.000 0.000 0.277 111 Y C 0.974 177.100 175.900 0.377 0.000 1.182 111 Y CA 0.014 58.104 58.100 -0.018 0.000 1.276 111 Y CB 0.251 38.609 38.460 -0.170 0.000 1.087 111 Y HN 0.188 nan 8.280 nan 0.000 0.519 112 G N 0.190 109.271 108.800 0.469 0.000 2.361 112 G HA2 0.132 4.092 3.960 -0.000 0.000 0.331 112 G HA3 0.132 4.092 3.960 -0.000 0.000 0.331 112 G C -1.827 173.081 174.900 0.014 0.000 1.324 112 G CA -0.955 44.406 45.100 0.435 0.000 0.984 112 G HN 0.137 nan 8.290 nan 0.000 0.586 113 N N 0.015 118.555 118.700 -0.267 0.000 2.647 113 N HA 0.370 5.110 4.740 -0.000 0.000 0.259 113 N C -2.133 173.099 175.510 -0.464 0.000 1.098 113 N CA -0.839 51.847 53.050 -0.608 0.000 0.984 113 N CB 2.807 41.188 38.487 -0.177 0.000 1.683 113 N HN 0.194 nan 8.380 nan 0.000 0.501 114 P HA -0.112 nan 4.420 nan 0.000 0.215 114 P C 1.267 178.573 177.300 0.010 0.000 1.153 114 P CA 1.589 64.658 63.100 -0.051 0.000 0.853 114 P CB 0.214 31.902 31.700 -0.019 0.000 0.788 115 T N -0.925 113.612 114.554 -0.027 0.000 2.833 115 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 115 T C 1.747 176.466 174.700 0.031 0.000 1.054 115 T CA 1.894 64.007 62.100 0.022 0.000 1.135 115 T CB -0.649 68.230 68.868 0.018 0.000 0.869 115 T HN 0.187 nan 8.240 nan 0.000 0.466 116 T N 1.669 116.231 114.554 0.014 0.000 2.770 116 T HA -0.061 4.289 4.350 -0.000 0.000 0.258 116 T C 2.177 176.908 174.700 0.052 0.000 1.039 116 T CA 1.391 63.510 62.100 0.032 0.000 1.143 116 T CB -0.558 68.334 68.868 0.039 0.000 0.866 116 T HN 0.413 nan 8.240 nan 0.000 0.428 117 V N 1.230 121.202 119.914 0.098 0.000 2.370 117 V HA -0.196 3.924 4.120 -0.000 0.000 0.252 117 V C 2.297 178.425 176.094 0.058 0.000 1.068 117 V CA 1.647 64.015 62.300 0.114 0.000 1.061 117 V CB -1.684 30.256 31.823 0.194 0.000 0.656 117 V HN 0.316 nan 8.190 nan 0.000 0.455 118 V N 0.531 120.474 119.914 0.049 0.000 2.214 118 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 118 V C 2.571 178.652 176.094 -0.022 0.000 1.051 118 V CA 2.536 64.845 62.300 0.016 0.000 1.003 118 V CB -1.023 30.814 31.823 0.023 0.000 0.635 118 V HN 0.620 nan 8.190 nan 0.000 0.447 119 L N 0.086 121.295 121.223 -0.024 0.000 2.137 119 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 119 L C 2.246 179.090 176.870 -0.044 0.000 1.085 119 L CA 2.035 56.846 54.840 -0.048 0.000 0.760 119 L CB -0.831 41.203 42.059 -0.042 0.000 0.893 119 L HN 0.436 nan 8.230 nan 0.000 0.434 120 E N -0.519 119.669 120.200 -0.019 0.000 2.017 120 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 120 E C 2.058 178.637 176.600 -0.035 0.000 0.997 120 E CA 1.575 57.965 56.400 -0.016 0.000 0.804 120 E CB -0.102 29.607 29.700 0.015 0.000 0.757 120 E HN 0.640 nan 8.360 nan 0.000 0.448 121 E N 0.590 120.768 120.200 -0.038 0.000 2.110 121 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 121 E C 2.081 178.603 176.600 -0.130 0.000 0.988 121 E CA 0.777 57.135 56.400 -0.069 0.000 0.804 121 E CB -0.035 29.628 29.700 -0.062 0.000 0.745 121 E HN 0.099 nan 8.360 nan 0.000 0.458 122 K N 0.974 121.291 120.400 -0.139 0.000 1.987 122 K HA -0.192 4.128 4.320 -0.000 0.000 0.216 122 K C 2.177 178.695 176.600 -0.138 0.000 1.051 122 K CA 1.448 57.632 56.287 -0.173 0.000 0.942 122 K CB -0.185 32.231 32.500 -0.140 0.000 0.722 122 K HN 0.050 nan 8.250 nan 0.000 0.444 123 I N 0.621 121.131 120.570 -0.099 0.000 2.208 123 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 123 I C 2.363 178.441 176.117 -0.065 0.000 1.097 123 I CA 1.124 62.376 61.300 -0.080 0.000 1.363 123 I CB -0.271 37.696 38.000 -0.056 0.000 1.051 123 I HN 0.216 nan 8.210 nan 0.000 0.413 124 S N 0.574 116.239 115.700 -0.059 0.000 2.372 124 S HA -0.290 4.180 4.470 -0.000 0.000 0.227 124 S C 2.209 176.777 174.600 -0.054 0.000 1.044 124 S CA 1.695 59.869 58.200 -0.044 0.000 1.050 124 S CB -0.424 62.751 63.200 -0.040 0.000 0.901 124 S HN 0.588 nan 8.310 nan 0.000 0.447 125 A N 1.355 124.119 122.820 -0.093 0.000 1.858 125 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 125 A C 2.144 179.682 177.584 -0.076 0.000 1.190 125 A CA 1.244 53.221 52.037 -0.099 0.000 0.617 125 A CB -0.864 18.020 19.000 -0.193 0.000 0.827 125 A HN 0.438 nan 8.150 nan 0.000 0.443 126 L N -0.457 120.712 121.223 -0.089 0.000 1.971 126 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 126 L C 2.429 179.271 176.870 -0.047 0.000 1.072 126 L CA 1.808 56.602 54.840 -0.076 0.000 0.758 126 L CB -0.681 41.322 42.059 -0.093 0.000 0.889 126 L HN 0.424 nan 8.230 nan 0.000 0.433 127 E N 0.049 120.231 120.200 -0.030 0.000 2.516 127 E HA -0.048 4.302 4.350 -0.000 0.000 0.199 127 E C 1.107 177.707 176.600 0.000 0.000 1.069 127 E CA 0.708 57.112 56.400 0.005 0.000 0.876 127 E CB -0.247 29.480 29.700 0.044 0.000 0.843 127 E HN 0.585 nan 8.360 nan 0.000 0.530 128 G N 1.420 110.211 108.800 -0.015 0.000 2.338 128 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.296 128 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.296 128 G C 0.276 175.174 174.900 -0.004 0.000 1.040 128 G CA 0.504 45.597 45.100 -0.011 0.000 1.004 128 G HN 0.475 nan 8.290 nan 0.000 0.509 129 A N -1.114 121.703 122.820 -0.004 0.000 2.284 129 A HA 0.887 5.207 4.320 -0.000 0.000 0.317 129 A C 1.000 178.583 177.584 -0.002 0.000 1.120 129 A CA 0.502 52.539 52.037 0.001 0.000 0.900 129 A CB 0.900 19.903 19.000 0.005 0.000 1.319 129 A HN 0.344 nan 8.150 nan 0.000 0.494 130 E N -0.773 119.427 120.200 -0.001 0.000 2.122 130 E HA 0.072 4.422 4.350 -0.000 0.000 0.190 130 E C 0.383 176.981 176.600 -0.003 0.000 0.977 130 E CA 1.080 57.480 56.400 -0.001 0.000 0.820 130 E CB 0.166 29.866 29.700 -0.001 0.000 0.770 130 E HN 0.640 nan 8.360 nan 0.000 0.462 131 S N -1.275 114.422 115.700 -0.005 0.000 2.552 131 S HA 0.386 4.856 4.470 -0.000 0.000 0.272 131 S C -1.111 173.483 174.600 -0.010 0.000 1.150 131 S CA -0.872 57.323 58.200 -0.008 0.000 0.849 131 S CB 1.988 65.183 63.200 -0.008 0.000 1.113 131 S HN -0.042 nan 8.310 nan 0.000 0.458 132 T N 2.680 117.226 114.554 -0.014 0.000 2.906 132 T HA 0.708 5.058 4.350 -0.000 0.000 0.295 132 T C -1.374 173.308 174.700 -0.030 0.000 1.061 132 T CA -0.482 61.607 62.100 -0.018 0.000 1.000 132 T CB 1.412 70.271 68.868 -0.015 0.000 1.103 132 T HN 0.749 nan 8.240 nan 0.000 0.486 133 L N 2.346 123.539 121.223 -0.050 0.000 2.354 133 L HA 0.810 5.150 4.340 -0.000 0.000 0.269 133 L C -1.863 174.945 176.870 -0.103 0.000 1.005 133 L CA -0.737 54.048 54.840 -0.093 0.000 0.819 133 L CB 1.469 43.443 42.059 -0.142 0.000 1.311 133 L HN 0.604 nan 8.230 nan 0.000 0.423 134 L N 4.571 125.719 121.223 -0.125 0.000 2.376 134 L HA 0.528 4.868 4.340 -0.000 0.000 0.275 134 L C -0.381 176.406 176.870 -0.139 0.000 0.987 134 L CA -0.175 54.606 54.840 -0.097 0.000 0.828 134 L CB 1.829 43.866 42.059 -0.038 0.000 1.249 134 L HN 0.724 nan 8.230 nan 0.000 0.409 135 M N 1.237 120.770 119.600 -0.112 0.000 2.513 135 M HA 0.497 4.977 4.480 -0.000 0.000 0.250 135 M C 1.079 177.386 176.300 0.013 0.000 1.145 135 M CA 0.131 55.403 55.300 -0.047 0.000 0.948 135 M CB 1.045 33.615 32.600 -0.050 0.000 1.405 135 M HN 0.553 nan 8.290 nan 0.000 0.546 136 A N -0.503 122.344 122.820 0.044 0.000 2.178 136 A HA 0.393 4.713 4.320 -0.000 0.000 0.211 136 A C 0.298 177.873 177.584 -0.015 0.000 1.157 136 A CA 0.942 52.993 52.037 0.022 0.000 0.780 136 A CB -0.298 18.724 19.000 0.036 0.000 0.828 136 A HN 0.746 nan 8.150 nan 0.000 0.476 137 S N -3.880 111.802 115.700 -0.031 0.000 2.608 137 S HA 0.439 4.909 4.470 -0.000 0.000 0.285 137 S C 0.907 175.459 174.600 -0.081 0.000 1.108 137 S CA 0.313 58.476 58.200 -0.060 0.000 0.858 137 S CB 0.457 63.623 63.200 -0.056 0.000 1.077 137 S HN 0.956 nan 8.310 nan 0.000 0.450 138 G N 2.295 111.030 108.800 -0.108 0.000 2.574 138 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 138 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 138 G C 1.359 176.183 174.900 -0.127 0.000 1.173 138 G CA 1.657 46.682 45.100 -0.125 0.000 0.772 138 G HN 0.646 nan 8.290 nan 0.000 0.585 139 M N 0.225 119.752 119.600 -0.121 0.000 2.088 139 M HA -0.136 4.344 4.480 -0.000 0.000 0.256 139 M C 2.718 178.918 176.300 -0.167 0.000 1.071 139 M CA 1.056 56.285 55.300 -0.120 0.000 1.097 139 M CB -1.698 30.864 32.600 -0.064 0.000 1.315 139 M HN 0.414 nan 8.290 nan 0.000 0.406 140 C N -0.123 119.106 119.300 -0.118 0.000 2.386 140 C HA -0.207 4.253 4.460 -0.000 0.000 0.279 140 C C 2.847 177.761 174.990 -0.127 0.000 1.208 140 C CA 1.657 60.613 59.018 -0.103 0.000 1.747 140 C CB -1.414 26.306 27.740 -0.033 0.000 2.046 140 C HN 0.655 nan 8.230 nan 0.000 0.453 141 A N 1.003 123.758 122.820 -0.108 0.000 1.863 141 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 141 A C 2.339 179.829 177.584 -0.156 0.000 1.233 141 A CA 3.880 55.848 52.037 -0.114 0.000 0.655 141 A CB -1.524 17.419 19.000 -0.095 0.000 0.839 141 A HN 0.904 nan 8.150 nan 0.000 0.454 142 S N -1.123 114.468 115.700 -0.180 0.000 2.359 142 S HA -0.244 4.226 4.470 -0.000 0.000 0.222 142 S C 1.957 176.327 174.600 -0.383 0.000 1.038 142 S CA 2.096 60.135 58.200 -0.269 0.000 1.051 142 S CB -1.515 61.542 63.200 -0.238 0.000 0.944 142 S HN 0.604 nan 8.310 nan 0.000 0.433 143 T N 2.221 116.482 114.554 -0.488 0.000 2.592 143 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 143 T C 1.872 176.327 174.700 -0.410 0.000 1.060 143 T CA 1.950 63.566 62.100 -0.808 0.000 1.167 143 T CB -0.770 67.642 68.868 -0.760 0.000 0.863 143 T HN 0.280 nan 8.240 nan 0.000 0.431 144 V N 2.240 122.024 119.914 -0.218 0.000 2.220 144 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 144 V C 2.521 178.574 176.094 -0.069 0.000 1.049 144 V CA 2.342 64.595 62.300 -0.079 0.000 1.003 144 V CB -0.758 31.054 31.823 -0.019 0.000 0.634 144 V HN 0.555 nan 8.190 nan 0.000 0.444 145 M N -0.603 118.935 119.600 -0.103 0.000 2.128 145 M HA -0.291 4.189 4.480 -0.000 0.000 0.253 145 M C 2.132 178.384 176.300 -0.081 0.000 1.079 145 M CA 2.242 57.487 55.300 -0.092 0.000 1.082 145 M CB -0.498 32.029 32.600 -0.123 0.000 1.335 145 M HN 0.323 nan 8.290 nan 0.000 0.401 146 L N 0.220 121.379 121.223 -0.107 0.000 1.948 146 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 146 L C 2.445 179.340 176.870 0.043 0.000 1.074 146 L CA 1.456 56.277 54.840 -0.032 0.000 0.753 146 L CB -0.840 41.265 42.059 0.075 0.000 0.888 146 L HN 0.348 nan 8.230 nan 0.000 0.432 147 L N -0.373 120.915 121.223 0.108 0.000 2.263 147 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 147 L C 2.617 179.516 176.870 0.048 0.000 1.111 147 L CA 1.153 56.052 54.840 0.098 0.000 0.773 147 L CB -0.949 41.193 42.059 0.138 0.000 0.906 147 L HN 0.261 nan 8.230 nan 0.000 0.439 148 A N 0.008 122.845 122.820 0.027 0.000 1.874 148 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 148 A C 2.194 179.785 177.584 0.012 0.000 1.189 148 A CA 1.214 53.260 52.037 0.016 0.000 0.615 148 A CB -0.382 18.619 19.000 0.002 0.000 0.830 148 A HN 0.357 nan 8.150 nan 0.000 0.443 149 L N -0.569 120.658 121.223 0.008 0.000 2.200 149 L HA 0.104 4.444 4.340 -0.000 0.000 0.200 149 L C 0.409 177.291 176.870 0.020 0.000 1.072 149 L CA -0.029 54.819 54.840 0.013 0.000 0.787 149 L CB -0.461 41.604 42.059 0.010 0.000 0.957 149 L HN 0.012 nan 8.230 nan 0.000 0.459 150 V N 2.548 122.473 119.914 0.019 0.000 2.450 150 V HA 0.077 4.197 4.120 -0.000 0.000 0.281 150 V C -1.844 174.266 176.094 0.026 0.000 1.019 150 V CA -1.028 61.287 62.300 0.024 0.000 1.062 150 V CB -0.155 31.679 31.823 0.018 0.000 0.979 150 V HN 0.077 nan 8.190 nan 0.000 0.477 151 P HA 0.365 nan 4.420 nan 0.000 0.277 151 P C -0.409 176.905 177.300 0.024 0.000 1.271 151 P CA -0.541 62.575 63.100 0.026 0.000 0.795 151 P CB 0.572 32.288 31.700 0.027 0.000 1.101 152 A N 0.148 122.979 122.820 0.019 0.000 2.462 152 A HA 0.438 4.758 4.320 -0.000 0.000 0.243 152 A C 1.459 179.055 177.584 0.021 0.000 1.076 152 A CA 0.548 52.594 52.037 0.015 0.000 0.773 152 A CB -1.551 17.456 19.000 0.011 0.000 1.010 152 A HN 0.873 nan 8.150 nan 0.000 0.493 153 G N 1.423 110.235 108.800 0.021 0.000 2.196 153 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.268 153 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.268 153 G C 0.980 175.911 174.900 0.051 0.000 0.975 153 G CA 1.027 46.145 45.100 0.030 0.000 0.648 153 G HN 1.890 nan 8.290 nan 0.000 0.538 154 G N -1.148 107.686 108.800 0.056 0.000 2.653 154 G HA2 0.493 4.453 3.960 -0.000 0.000 0.265 154 G HA3 0.493 4.453 3.960 -0.000 0.000 0.265 154 G C -0.303 174.685 174.900 0.148 0.000 1.237 154 G CA 0.306 45.457 45.100 0.085 0.000 0.946 154 G HN 0.749 nan 8.290 nan 0.000 0.522 155 H N -1.172 117.918 119.070 0.032 0.000 2.690 155 H HA 0.669 5.225 4.556 -0.000 0.000 0.368 155 H C -0.640 174.725 175.328 0.062 0.000 1.150 155 H CA -0.975 55.098 56.048 0.042 0.000 1.174 155 H CB 1.688 31.474 29.762 0.041 0.000 1.684 155 H HN 0.484 nan 8.280 nan 0.000 0.538 156 I N 3.497 123.798 120.570 -0.448 0.000 2.802 156 I HA 0.556 4.726 4.170 -0.000 0.000 0.298 156 I C -1.776 174.191 176.117 -0.249 0.000 1.176 156 I CA -0.853 60.323 61.300 -0.207 0.000 1.025 156 I CB 2.045 40.004 38.000 -0.068 0.000 1.243 156 I HN 0.380 nan 8.210 nan 0.000 0.424 157 V N 4.885 124.822 119.914 0.038 0.000 2.513 157 V HA 0.735 4.855 4.120 -0.000 0.000 0.299 157 V C -0.015 176.288 176.094 0.347 0.000 1.035 157 V CA -0.315 62.101 62.300 0.194 0.000 0.889 157 V CB 1.676 33.672 31.823 0.288 0.000 0.988 157 V HN 0.898 nan 8.190 nan 0.000 0.440 158 T N 1.529 116.252 114.554 0.282 0.000 2.889 158 T HA 0.519 4.869 4.350 -0.000 0.000 0.315 158 T C -0.211 174.620 174.700 0.218 0.000 1.291 158 T CA 0.071 62.288 62.100 0.195 0.000 1.028 158 T CB 1.919 70.892 68.868 0.176 0.000 1.235 158 T HN 0.998 nan 8.240 nan 0.000 0.491 159 T N 0.655 115.300 114.554 0.151 0.000 2.813 159 T HA 0.283 4.633 4.350 -0.000 0.000 0.297 159 T C 1.879 176.653 174.700 0.124 0.000 1.036 159 T CA 0.413 62.606 62.100 0.154 0.000 1.044 159 T CB 0.656 69.592 68.868 0.113 0.000 0.993 159 T HN 0.967 nan 8.240 nan 0.000 0.535 160 T N -1.014 113.620 114.554 0.134 0.000 2.701 160 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 160 T C 0.484 175.251 174.700 0.111 0.000 1.040 160 T CA 0.883 63.066 62.100 0.140 0.000 1.147 160 T CB -0.860 68.109 68.868 0.169 0.000 0.865 160 T HN 0.622 nan 8.240 nan 0.000 0.426 161 D N 1.425 121.897 120.400 0.120 0.000 2.349 161 D HA 0.395 5.035 4.640 -0.000 0.000 0.266 161 D C -0.666 175.675 176.300 0.070 0.000 1.293 161 D CA 0.021 54.081 54.000 0.099 0.000 0.926 161 D CB -0.012 40.869 40.800 0.135 0.000 1.090 161 D HN 0.392 nan 8.370 nan 0.000 0.502 162 C N 2.740 122.072 119.300 0.054 0.000 3.154 162 C HA 0.353 4.813 4.460 -0.000 0.000 0.312 162 C C -0.849 174.226 174.990 0.141 0.000 1.349 162 C CA -0.952 58.127 59.018 0.101 0.000 1.518 162 C CB 1.098 28.898 27.740 0.101 0.000 1.934 162 C HN 0.571 nan 8.230 nan 0.000 0.462 163 Y N 2.730 123.072 120.300 0.070 0.000 2.537 163 Y HA 0.282 4.832 4.550 -0.000 0.000 0.339 163 Y C 1.519 177.432 175.900 0.022 0.000 1.066 163 Y CA 0.337 58.477 58.100 0.066 0.000 1.357 163 Y CB 0.226 38.733 38.460 0.078 0.000 1.175 163 Y HN 0.767 nan 8.280 nan 0.000 0.525 164 R N 3.598 123.872 120.500 -0.376 0.000 2.261 164 R HA -0.351 3.989 4.340 -0.000 0.000 0.241 164 R C 1.760 177.914 176.300 -0.244 0.000 1.113 164 R CA 2.756 58.625 56.100 -0.385 0.000 0.908 164 R CB -0.326 29.614 30.300 -0.600 0.000 0.938 164 R HN 0.714 nan 8.270 nan 0.000 0.427 165 K N -0.910 119.319 120.400 -0.286 0.000 1.987 165 K HA -0.081 4.239 4.320 -0.000 0.000 0.216 165 K C 2.177 178.832 176.600 0.092 0.000 1.051 165 K CA 2.423 58.682 56.287 -0.047 0.000 0.942 165 K CB -0.985 31.542 32.500 0.045 0.000 0.722 165 K HN 0.389 nan 8.250 nan 0.000 0.444 166 T N 0.530 115.206 114.554 0.204 0.000 2.714 166 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 166 T C 1.897 176.715 174.700 0.196 0.000 1.036 166 T CA 1.911 64.137 62.100 0.210 0.000 1.148 166 T CB -0.243 68.803 68.868 0.295 0.000 0.856 166 T HN 0.218 nan 8.240 nan 0.000 0.462 167 R N 0.385 120.961 120.500 0.127 0.000 2.096 167 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 167 R C 2.404 178.756 176.300 0.087 0.000 1.134 167 R CA 1.717 57.866 56.100 0.083 0.000 0.917 167 R CB -0.610 29.684 30.300 -0.011 0.000 0.832 167 R HN 0.392 nan 8.270 nan 0.000 0.430 168 I N -0.019 120.587 120.570 0.059 0.000 2.113 168 I HA -0.373 3.797 4.170 -0.000 0.000 0.242 168 I C 2.208 178.379 176.117 0.090 0.000 1.057 168 I CA 1.733 63.068 61.300 0.057 0.000 1.314 168 I CB -0.512 37.511 38.000 0.038 0.000 1.022 168 I HN 0.228 nan 8.210 nan 0.000 0.408 169 F N 1.662 121.609 119.950 -0.006 0.000 2.087 169 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 169 F C 2.280 178.072 175.800 -0.013 0.000 1.100 169 F CA 1.896 59.889 58.000 -0.012 0.000 1.226 169 F CB -0.320 38.668 39.000 -0.020 0.000 0.983 169 F HN -0.067 nan 8.300 nan 0.000 0.479 170 I N -0.174 120.421 120.570 0.041 0.000 2.353 170 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 170 I C 1.994 178.063 176.117 -0.081 0.000 1.119 170 I CA 1.408 62.671 61.300 -0.062 0.000 1.417 170 I CB -0.570 37.469 38.000 0.065 0.000 1.078 170 I HN 0.169 nan 8.210 nan 0.000 0.421 171 E N -0.052 120.133 120.200 -0.025 0.000 2.478 171 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 171 E C 1.636 178.213 176.600 -0.038 0.000 1.045 171 E CA 1.261 57.654 56.400 -0.012 0.000 0.868 171 E CB 0.245 29.963 29.700 0.029 0.000 0.885 171 E HN 0.608 nan 8.360 nan 0.000 0.505 172 T N -3.120 111.384 114.554 -0.084 0.000 3.010 172 T HA 0.123 4.473 4.350 -0.000 0.000 0.253 172 T C 1.532 176.147 174.700 -0.141 0.000 0.939 172 T CA -0.298 61.753 62.100 -0.081 0.000 0.910 172 T CB 0.162 69.007 68.868 -0.038 0.000 1.226 172 T HN -0.104 nan 8.240 nan 0.000 0.508 173 I N 1.740 122.140 120.570 -0.282 0.000 2.681 173 I HA 0.316 4.486 4.170 -0.000 0.000 0.247 173 I C 2.484 178.370 176.117 -0.386 0.000 1.091 173 I CA 0.390 61.468 61.300 -0.370 0.000 1.442 173 I CB -1.402 36.222 38.000 -0.626 0.000 1.219 173 I HN 0.190 nan 8.210 nan 0.000 0.451 174 L N 1.861 122.753 121.223 -0.551 0.000 2.051 174 L HA -0.181 4.159 4.340 -0.000 0.000 0.214 174 L C -0.226 176.542 176.870 -0.170 0.000 1.076 174 L CA 1.797 56.431 54.840 -0.342 0.000 0.758 174 L CB -2.288 39.592 42.059 -0.300 0.000 0.890 174 L HN 0.200 nan 8.230 nan 0.000 0.433 175 P HA -0.202 nan 4.420 nan 0.000 0.218 175 P C 1.277 178.541 177.300 -0.060 0.000 1.146 175 P CA 1.485 64.542 63.100 -0.071 0.000 0.813 175 P CB -0.052 31.615 31.700 -0.056 0.000 0.778 176 K N -0.311 120.041 120.400 -0.080 0.000 2.063 176 K HA -0.042 4.278 4.320 -0.000 0.000 0.208 176 K C 1.976 178.551 176.600 -0.042 0.000 1.048 176 K CA 1.389 57.643 56.287 -0.056 0.000 0.928 176 K CB -0.338 32.125 32.500 -0.062 0.000 0.713 176 K HN 0.219 nan 8.250 nan 0.000 0.442 177 M N -0.134 119.435 119.600 -0.052 0.000 2.633 177 M HA 0.127 4.607 4.480 -0.000 0.000 0.226 177 M C 0.781 177.070 176.300 -0.018 0.000 1.137 177 M CA 0.680 55.962 55.300 -0.030 0.000 1.020 177 M CB 0.183 32.765 32.600 -0.031 0.000 1.675 177 M HN 0.368 nan 8.290 nan 0.000 0.500 178 G N 2.242 111.030 108.800 -0.020 0.000 2.168 178 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 178 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 178 G C 0.053 174.960 174.900 0.010 0.000 0.997 178 G CA -0.099 44.999 45.100 -0.003 0.000 0.708 178 G HN 0.549 nan 8.290 nan 0.000 0.520 179 I N 1.751 122.319 120.570 -0.003 0.000 2.363 179 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 179 I C 1.064 177.204 176.117 0.038 0.000 1.075 179 I CA 0.206 61.516 61.300 0.017 0.000 1.333 179 I CB 1.186 39.175 38.000 -0.017 0.000 1.415 179 I HN 0.166 nan 8.210 nan 0.000 0.502 180 T N 5.493 120.121 114.554 0.125 0.000 2.928 180 T HA 0.789 5.139 4.350 -0.000 0.000 0.284 180 T C -0.406 174.401 174.700 0.178 0.000 1.008 180 T CA -0.444 61.776 62.100 0.199 0.000 1.057 180 T CB 1.096 70.123 68.868 0.264 0.000 1.018 180 T HN 0.685 nan 8.240 nan 0.000 0.493 181 A N 2.661 125.527 122.820 0.076 0.000 2.515 181 A HA 0.743 5.063 4.320 -0.000 0.000 0.296 181 A C -0.404 177.194 177.584 0.024 0.000 1.094 181 A CA -0.790 51.141 52.037 -0.176 0.000 0.718 181 A CB 1.856 20.808 19.000 -0.080 0.000 1.307 181 A HN 0.785 nan 8.150 nan 0.000 0.408 182 T N 1.088 115.617 114.554 -0.042 0.000 2.824 182 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 182 T C -0.667 174.100 174.700 0.113 0.000 0.993 182 T CA -0.316 61.859 62.100 0.126 0.000 0.967 182 T CB 1.270 70.277 68.868 0.231 0.000 0.960 182 T HN 0.566 nan 8.240 nan 0.000 0.441 183 V N 5.587 125.575 119.914 0.122 0.000 2.370 183 V HA 0.607 4.727 4.120 -0.000 0.000 0.279 183 V C 0.220 176.391 176.094 0.128 0.000 1.029 183 V CA -0.747 61.632 62.300 0.132 0.000 0.870 183 V CB 0.426 32.328 31.823 0.132 0.000 0.984 183 V HN 0.840 nan 8.190 nan 0.000 0.451 184 I N 0.261 120.915 120.570 0.140 0.000 3.108 184 I HA 0.664 4.834 4.170 -0.000 0.000 0.312 184 I C -0.419 175.772 176.117 0.124 0.000 1.095 184 I CA -0.824 60.545 61.300 0.116 0.000 1.000 184 I CB 2.191 40.247 38.000 0.093 0.000 1.229 184 I HN 0.502 nan 8.210 nan 0.000 0.454 185 D N 3.199 123.658 120.400 0.099 0.000 2.345 185 D HA 0.217 4.857 4.640 -0.000 0.000 0.247 185 D C -1.837 174.529 176.300 0.110 0.000 1.108 185 D CA -1.482 52.578 54.000 0.100 0.000 0.894 185 D CB 2.043 42.888 40.800 0.075 0.000 1.203 185 D HN 0.341 nan 8.370 nan 0.000 0.430 186 P HA -0.135 nan 4.420 nan 0.000 0.216 186 P C 0.661 178.026 177.300 0.109 0.000 1.150 186 P CA 1.444 64.624 63.100 0.134 0.000 0.843 186 P CB 0.212 31.988 31.700 0.127 0.000 0.787 187 A N -0.743 122.131 122.820 0.091 0.000 1.903 187 A HA -0.067 4.253 4.320 -0.000 0.000 0.213 187 A C 1.426 179.043 177.584 0.055 0.000 1.185 187 A CA 0.519 52.602 52.037 0.078 0.000 0.628 187 A CB -1.286 17.766 19.000 0.086 0.000 0.830 187 A HN 0.059 nan 8.150 nan 0.000 0.446 188 D N 1.189 121.618 120.400 0.049 0.000 2.612 188 D HA 0.032 4.672 4.640 -0.000 0.000 0.260 188 D C 1.073 177.375 176.300 0.004 0.000 1.315 188 D CA 0.232 54.250 54.000 0.030 0.000 1.376 188 D CB 0.069 40.890 40.800 0.034 0.000 1.147 188 D HN 0.080 nan 8.370 nan 0.000 0.521 189 V N 3.326 123.239 119.914 -0.002 0.000 2.515 189 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 189 V C 2.502 178.573 176.094 -0.039 0.000 1.058 189 V CA 1.780 64.060 62.300 -0.034 0.000 1.064 189 V CB -0.465 31.348 31.823 -0.018 0.000 0.675 189 V HN 0.604 nan 8.190 nan 0.000 0.461 190 G N 0.149 108.940 108.800 -0.015 0.000 2.480 190 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 190 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 190 G C 1.829 176.718 174.900 -0.018 0.000 1.200 190 G CA 1.210 46.302 45.100 -0.013 0.000 0.782 190 G HN 0.588 nan 8.290 nan 0.000 0.554 191 A N 0.595 123.409 122.820 -0.010 0.000 1.884 191 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 191 A C 2.437 180.005 177.584 -0.026 0.000 1.197 191 A CA 2.164 54.199 52.037 -0.003 0.000 0.637 191 A CB -0.693 18.316 19.000 0.014 0.000 0.827 191 A HN 0.640 nan 8.150 nan 0.000 0.450 192 L N -0.143 121.036 121.223 -0.073 0.000 1.989 192 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 192 L C 2.400 179.206 176.870 -0.107 0.000 1.071 192 L CA 2.978 57.729 54.840 -0.149 0.000 0.749 192 L CB -0.712 41.171 42.059 -0.294 0.000 0.890 192 L HN 0.619 nan 8.230 nan 0.000 0.431 193 E N -0.833 119.316 120.200 -0.085 0.000 2.085 193 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 193 E C 2.136 178.719 176.600 -0.029 0.000 0.994 193 E CA 1.666 58.034 56.400 -0.054 0.000 0.801 193 E CB -0.327 29.350 29.700 -0.039 0.000 0.743 193 E HN 0.496 nan 8.360 nan 0.000 0.453 194 L N 1.005 122.216 121.223 -0.020 0.000 1.948 194 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 194 L C 2.378 179.250 176.870 0.003 0.000 1.074 194 L CA 2.627 57.465 54.840 -0.005 0.000 0.753 194 L CB -1.219 40.841 42.059 0.002 0.000 0.888 194 L HN 0.152 nan 8.230 nan 0.000 0.432 195 A N -0.439 122.389 122.820 0.013 0.000 1.948 195 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 195 A C 2.215 179.822 177.584 0.039 0.000 1.177 195 A CA 1.942 54.003 52.037 0.041 0.000 0.636 195 A CB -1.115 17.930 19.000 0.076 0.000 0.815 195 A HN 0.526 nan 8.150 nan 0.000 0.449 196 L N 0.302 121.532 121.223 0.011 0.000 2.189 196 L HA -0.189 4.151 4.340 -0.000 0.000 0.214 196 L C 1.904 178.784 176.870 0.016 0.000 1.097 196 L CA 1.734 56.579 54.840 0.008 0.000 0.764 196 L CB -1.199 40.845 42.059 -0.026 0.000 0.900 196 L HN 0.495 nan 8.230 nan 0.000 0.436 197 N N -1.789 116.917 118.700 0.010 0.000 2.428 197 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 197 N C 1.558 177.071 175.510 0.006 0.000 1.028 197 N CA 0.298 53.353 53.050 0.008 0.000 0.877 197 N CB 0.202 38.691 38.487 0.003 0.000 1.064 197 N HN 0.410 nan 8.380 nan 0.000 0.434 198 Q N 1.154 120.956 119.800 0.003 0.000 1.978 198 Q HA -0.138 4.202 4.340 -0.000 0.000 0.211 198 Q C 0.460 176.447 176.000 -0.022 0.000 1.013 198 Q CA 1.675 57.473 55.803 -0.008 0.000 0.869 198 Q CB -0.028 28.706 28.738 -0.007 0.000 0.953 198 Q HN 0.146 nan 8.270 nan 0.000 0.415 199 K N 0.122 120.505 120.400 -0.028 0.000 2.267 199 K HA 0.237 4.557 4.320 -0.000 0.000 0.236 199 K C -0.457 176.149 176.600 0.011 0.000 1.030 199 K CA -0.556 55.696 56.287 -0.058 0.000 0.930 199 K CB 0.811 33.180 32.500 -0.218 0.000 1.182 199 K HN -0.213 nan 8.250 nan 0.000 0.474 200 K N 1.990 122.403 120.400 0.021 0.000 2.296 200 K HA 0.193 4.513 4.320 -0.000 0.000 0.257 200 K C -1.121 175.551 176.600 0.119 0.000 1.088 200 K CA -0.304 56.018 56.287 0.058 0.000 0.980 200 K CB 0.338 32.863 32.500 0.041 0.000 1.430 200 K HN 0.339 nan 8.250 nan 0.000 0.441 201 V N 4.447 124.446 119.914 0.142 0.000 2.572 201 V HA -0.025 4.095 4.120 -0.000 0.000 0.291 201 V C 1.183 177.346 176.094 0.115 0.000 1.039 201 V CA 0.122 62.523 62.300 0.167 0.000 1.055 201 V CB 0.816 32.725 31.823 0.143 0.000 0.969 201 V HN 0.741 nan 8.190 nan 0.000 0.482 202 N N 3.048 121.813 118.700 0.108 0.000 2.336 202 N HA 0.308 5.048 4.740 -0.000 0.000 0.177 202 N C -0.017 175.543 175.510 0.082 0.000 1.018 202 N CA 0.330 53.430 53.050 0.083 0.000 0.878 202 N CB 0.392 38.921 38.487 0.071 0.000 0.997 202 N HN 0.679 nan 8.380 nan 0.000 0.433 203 L N -1.695 119.584 121.223 0.093 0.000 2.643 203 L HA 0.434 4.774 4.340 -0.000 0.000 0.256 203 L C -1.996 174.984 176.870 0.184 0.000 0.931 203 L CA -0.963 53.948 54.840 0.117 0.000 0.895 203 L CB 1.241 43.350 42.059 0.084 0.000 1.430 203 L HN -0.159 nan 8.230 nan 0.000 0.419 204 F N 5.039 125.014 119.950 0.042 0.000 2.404 204 F HA 0.665 5.192 4.527 -0.000 0.000 0.354 204 F C -1.485 174.388 175.800 0.122 0.000 1.122 204 F CA -1.097 56.934 58.000 0.052 0.000 1.080 204 F CB 1.285 40.286 39.000 0.002 0.000 1.131 204 F HN 0.442 nan 8.300 nan 0.000 0.471 205 F N 5.941 125.561 119.950 -0.550 0.000 2.507 205 F HA 0.672 5.199 4.527 -0.000 0.000 0.325 205 F C -0.816 174.593 175.800 -0.652 0.000 1.116 205 F CA -0.134 57.554 58.000 -0.520 0.000 0.930 205 F CB 1.666 40.538 39.000 -0.214 0.000 1.146 205 F HN 0.623 nan 8.300 nan 0.000 0.447 206 T N 4.826 118.550 114.554 -1.383 0.000 2.827 206 T HA 0.315 4.665 4.350 -0.000 0.000 0.328 206 T C -1.993 172.232 174.700 -0.792 0.000 1.598 206 T CA -0.783 60.700 62.100 -1.029 0.000 1.043 206 T CB 1.330 69.795 68.868 -0.673 0.000 1.447 206 T HN 0.803 nan 8.240 nan 0.000 0.491 207 E N 1.315 121.229 120.200 -0.477 0.000 2.191 207 E HA 0.648 4.998 4.350 -0.000 0.000 0.274 207 E C -1.114 175.432 176.600 -0.089 0.000 0.948 207 E CA -0.835 55.419 56.400 -0.245 0.000 0.802 207 E CB 1.848 31.483 29.700 -0.108 0.000 1.137 207 E HN 0.526 nan 8.360 nan 0.000 0.397 208 S N 3.141 118.819 115.700 -0.035 0.000 2.720 208 S HA 0.440 4.910 4.470 -0.000 0.000 0.278 208 S C -2.820 171.806 174.600 0.044 0.000 1.172 208 S CA -1.250 56.955 58.200 0.007 0.000 1.019 208 S CB 1.334 64.525 63.200 -0.015 0.000 1.049 208 S HN 0.304 nan 8.310 nan 0.000 0.483 209 P HA 0.192 nan 4.420 nan 0.000 0.269 209 P C 0.085 177.419 177.300 0.057 0.000 1.217 209 P CA -0.011 63.103 63.100 0.023 0.000 0.783 209 P CB 0.400 32.066 31.700 -0.057 0.000 0.898 210 T N 0.395 114.959 114.554 0.017 0.000 2.849 210 T HA 0.319 4.669 4.350 -0.000 0.000 0.276 210 T C -0.291 174.378 174.700 -0.052 0.000 0.971 210 T CA -0.523 61.604 62.100 0.044 0.000 0.949 210 T CB 0.038 68.950 68.868 0.073 0.000 1.093 210 T HN 0.430 nan 8.240 nan 0.000 0.545 211 N N 0.288 119.009 118.700 0.034 0.000 2.258 211 N HA 0.490 5.230 4.740 -0.000 0.000 0.299 211 N C -2.366 173.030 175.510 -0.190 0.000 1.047 211 N CA -1.834 51.200 53.050 -0.026 0.000 0.814 211 N CB 2.159 40.855 38.487 0.348 0.000 1.413 211 N HN 0.230 nan 8.380 nan 0.000 0.478 212 P HA 0.230 nan 4.420 nan 0.000 0.272 212 P C -0.494 176.402 177.300 -0.673 0.000 1.408 212 P CA 0.009 62.770 63.100 -0.565 0.000 0.996 212 P CB -0.016 31.335 31.700 -0.581 0.000 1.481 213 F N -0.261 119.539 119.950 -0.250 0.000 2.660 213 F HA 0.250 4.777 4.527 -0.000 0.000 0.302 213 F C 1.030 176.824 175.800 -0.010 0.000 1.103 213 F CA -0.652 57.188 58.000 -0.266 0.000 1.340 213 F CB -0.863 37.971 39.000 -0.277 0.000 1.048 213 F HN -0.324 nan 8.300 nan 0.000 0.551 214 L N -0.219 121.003 121.223 -0.003 0.000 3.905 214 L HA -0.320 4.020 4.340 -0.000 0.000 0.437 214 L C 0.665 177.665 176.870 0.217 0.000 1.152 214 L CA 0.563 55.398 54.840 -0.008 0.000 0.935 214 L CB -1.849 40.198 42.059 -0.020 0.000 1.841 214 L HN 0.120 nan 8.230 nan 0.000 0.998 215 R N -0.397 120.255 120.500 0.255 0.000 2.570 215 R HA 0.277 4.617 4.340 -0.000 0.000 0.277 215 R C 0.109 176.507 176.300 0.163 0.000 1.039 215 R CA 0.156 56.433 56.100 0.295 0.000 1.065 215 R CB 0.301 30.730 30.300 0.215 0.000 0.964 215 R HN 0.292 nan 8.270 nan 0.000 0.428 216 C N 1.865 121.251 119.300 0.144 0.000 2.435 216 C HA 0.572 5.032 4.460 -0.000 0.000 0.333 216 C C 0.329 175.347 174.990 0.046 0.000 1.202 216 C CA -0.839 58.206 59.018 0.045 0.000 1.830 216 C CB 1.695 29.417 27.740 -0.030 0.000 2.326 216 C HN 0.462 nan 8.230 nan 0.000 0.507 217 V N 1.834 121.768 119.914 0.033 0.000 2.459 217 V HA 0.241 4.361 4.120 -0.000 0.000 0.295 217 V C 0.006 176.115 176.094 0.025 0.000 1.029 217 V CA -0.049 62.283 62.300 0.054 0.000 0.874 217 V CB 1.676 33.563 31.823 0.108 0.000 0.985 217 V HN 0.913 nan 8.190 nan 0.000 0.438 218 D N 4.434 124.842 120.400 0.014 0.000 2.540 218 D HA 0.072 4.712 4.640 -0.000 0.000 0.237 218 D C 1.141 177.455 176.300 0.022 0.000 1.181 218 D CA 0.264 54.262 54.000 -0.003 0.000 1.119 218 D CB 0.138 40.933 40.800 -0.009 0.000 1.119 218 D HN 0.452 nan 8.370 nan 0.000 0.498 219 I N 2.042 122.627 120.570 0.026 0.000 2.064 219 I HA -0.382 3.788 4.170 -0.000 0.000 0.234 219 I C 2.415 178.558 176.117 0.043 0.000 1.019 219 I CA 1.885 63.211 61.300 0.044 0.000 1.301 219 I CB -0.450 37.566 38.000 0.027 0.000 1.017 219 I HN 0.437 nan 8.210 nan 0.000 0.392 220 E N 0.603 120.822 120.200 0.032 0.000 2.132 220 E HA -0.357 3.993 4.350 -0.000 0.000 0.218 220 E C 2.096 178.720 176.600 0.039 0.000 1.058 220 E CA 2.549 58.972 56.400 0.038 0.000 0.882 220 E CB -0.399 29.315 29.700 0.023 0.000 0.774 220 E HN 0.368 nan 8.360 nan 0.000 0.467 221 L N 0.302 121.539 121.223 0.024 0.000 1.955 221 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 221 L C 2.468 179.341 176.870 0.004 0.000 1.072 221 L CA 1.980 56.830 54.840 0.016 0.000 0.755 221 L CB -0.841 41.223 42.059 0.010 0.000 0.888 221 L HN 0.210 nan 8.230 nan 0.000 0.432 222 V N -0.026 119.886 119.914 -0.003 0.000 2.278 222 V HA -0.355 3.765 4.120 -0.000 0.000 0.251 222 V C 2.590 178.659 176.094 -0.042 0.000 1.062 222 V CA 2.091 64.366 62.300 -0.042 0.000 1.038 222 V CB -1.289 30.545 31.823 0.018 0.000 0.646 222 V HN 0.629 nan 8.190 nan 0.000 0.447 223 S N -0.597 115.104 115.700 0.002 0.000 2.380 223 S HA -0.336 4.134 4.470 -0.000 0.000 0.229 223 S C 1.956 176.556 174.600 0.001 0.000 1.043 223 S CA 2.146 60.319 58.200 -0.045 0.000 1.038 223 S CB -0.370 62.894 63.200 0.107 0.000 0.872 223 S HN 0.608 nan 8.310 nan 0.000 0.456 224 K N 1.063 121.507 120.400 0.074 0.000 1.985 224 K HA 0.027 4.347 4.320 -0.000 0.000 0.210 224 K C 2.082 178.708 176.600 0.045 0.000 1.047 224 K CA 1.137 57.481 56.287 0.095 0.000 0.932 224 K CB -0.365 32.170 32.500 0.060 0.000 0.716 224 K HN 0.245 nan 8.250 nan 0.000 0.439 225 L N 0.498 121.716 121.223 -0.008 0.000 2.043 225 L HA -0.332 4.008 4.340 -0.000 0.000 0.212 225 L C 2.650 179.494 176.870 -0.043 0.000 1.075 225 L CA 1.303 56.124 54.840 -0.032 0.000 0.752 225 L CB -0.687 41.330 42.059 -0.071 0.000 0.891 225 L HN 0.444 nan 8.230 nan 0.000 0.432 226 C N -1.081 118.165 119.300 -0.090 0.000 2.508 226 C HA -0.150 4.310 4.460 -0.000 0.000 0.280 226 C C 2.595 177.560 174.990 -0.042 0.000 1.262 226 C CA 0.490 59.448 59.018 -0.100 0.000 1.706 226 C CB -1.175 26.471 27.740 -0.157 0.000 2.078 226 C HN 0.514 nan 8.230 nan 0.000 0.480 227 H N 0.125 119.215 119.070 0.034 0.000 2.492 227 H HA -0.174 4.382 4.556 -0.000 0.000 0.296 227 H C 2.201 177.543 175.328 0.023 0.000 1.095 227 H CA 1.487 57.553 56.048 0.032 0.000 1.281 227 H CB -0.042 29.737 29.762 0.029 0.000 1.374 227 H HN 0.600 nan 8.280 nan 0.000 0.545 228 E N 0.634 120.906 120.200 0.120 0.000 2.106 228 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 228 E C 1.053 177.686 176.600 0.055 0.000 0.984 228 E CA 0.715 57.158 56.400 0.072 0.000 0.806 228 E CB 0.334 30.060 29.700 0.044 0.000 0.750 228 E HN 0.294 nan 8.360 nan 0.000 0.458 229 K N -0.763 119.665 120.400 0.046 0.000 2.410 229 K HA 0.135 4.455 4.320 -0.000 0.000 0.200 229 K C 0.814 177.446 176.600 0.053 0.000 1.023 229 K CA 0.640 56.950 56.287 0.039 0.000 1.149 229 K CB 1.154 33.669 32.500 0.026 0.000 0.859 229 K HN 0.272 nan 8.250 nan 0.000 0.514 230 G N 1.461 110.306 108.800 0.075 0.000 2.189 230 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 230 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 230 G C 0.459 175.413 174.900 0.090 0.000 0.975 230 G CA 0.456 45.608 45.100 0.087 0.000 0.644 230 G HN 0.553 nan 8.290 nan 0.000 0.537 231 A N -0.514 122.348 122.820 0.070 0.000 2.346 231 A HA 0.731 5.051 4.320 -0.000 0.000 0.252 231 A C 0.536 178.154 177.584 0.058 0.000 1.089 231 A CA 0.115 52.190 52.037 0.064 0.000 0.797 231 A CB 0.464 19.494 19.000 0.051 0.000 1.047 231 A HN 0.833 nan 8.150 nan 0.000 0.494 232 L N 0.636 121.902 121.223 0.072 0.000 2.331 232 L HA 0.513 4.853 4.340 -0.000 0.000 0.275 232 L C -0.951 175.960 176.870 0.067 0.000 1.022 232 L CA -0.825 54.059 54.840 0.073 0.000 0.812 232 L CB 1.948 44.059 42.059 0.087 0.000 1.257 232 L HN 0.427 nan 8.230 nan 0.000 0.435 233 V N 1.741 121.676 119.914 0.035 0.000 2.378 233 V HA 0.270 4.390 4.120 -0.000 0.000 0.288 233 V C -0.470 175.652 176.094 0.047 0.000 1.016 233 V CA -0.614 61.721 62.300 0.058 0.000 0.840 233 V CB 1.577 33.406 31.823 0.010 0.000 0.994 233 V HN 0.844 nan 8.190 nan 0.000 0.431 234 C N 7.774 127.089 119.300 0.025 0.000 2.322 234 C HA 0.724 5.184 4.460 -0.000 0.000 0.324 234 C C -0.612 174.332 174.990 -0.075 0.000 1.249 234 C CA -0.431 58.617 59.018 0.051 0.000 1.453 234 C CB -0.274 27.580 27.740 0.189 0.000 2.145 234 C HN 0.727 nan 8.230 nan 0.000 0.466 235 I N 5.205 125.710 120.570 -0.107 0.000 2.441 235 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 235 I C 0.050 176.038 176.117 -0.214 0.000 0.994 235 I CA -0.028 61.143 61.300 -0.215 0.000 1.144 235 I CB 1.585 39.500 38.000 -0.142 0.000 1.314 235 I HN 0.660 nan 8.210 nan 0.000 0.445 236 D N 4.981 125.212 120.400 -0.283 0.000 2.500 236 D HA 0.254 4.894 4.640 -0.000 0.000 0.219 236 D C 0.973 177.169 176.300 -0.173 0.000 1.137 236 D CA -0.227 53.643 54.000 -0.217 0.000 0.946 236 D CB 0.858 41.556 40.800 -0.170 0.000 1.022 236 D HN 0.756 nan 8.370 nan 0.000 0.518 237 G N 2.500 111.128 108.800 -0.286 0.000 3.374 237 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.252 237 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.252 237 G C 1.337 176.357 174.900 0.201 0.000 1.326 237 G CA -0.029 45.026 45.100 -0.074 0.000 1.133 237 G HN 0.396 nan 8.290 nan 0.000 0.528 238 T N 1.038 115.679 114.554 0.145 0.000 2.555 238 T HA -0.220 4.130 4.350 -0.000 0.000 0.264 238 T C 1.898 176.847 174.700 0.415 0.000 1.083 238 T CA 1.295 63.561 62.100 0.276 0.000 1.179 238 T CB -0.343 68.547 68.868 0.036 0.000 0.863 238 T HN 0.269 nan 8.240 nan 0.000 0.412 239 F N 1.523 121.709 119.950 0.393 0.000 2.154 239 F HA -0.095 4.432 4.527 -0.000 0.000 0.301 239 F C 2.469 178.418 175.800 0.248 0.000 1.087 239 F CA 0.810 59.069 58.000 0.433 0.000 1.274 239 F CB -0.955 38.171 39.000 0.210 0.000 1.009 239 F HN 0.169 nan 8.300 nan 0.000 0.485 240 A N -1.241 121.779 122.820 0.333 0.000 1.825 240 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 240 A C 0.855 178.448 177.584 0.015 0.000 1.206 240 A CA 1.729 53.845 52.037 0.131 0.000 0.609 240 A CB -0.828 18.236 19.000 0.106 0.000 0.851 240 A HN 0.283 nan 8.150 nan 0.000 0.445 241 T N -1.628 112.981 114.554 0.092 0.000 0.543 241 T HA -0.048 4.302 4.350 -0.000 0.000 0.774 241 T C -2.397 172.270 174.700 -0.056 0.000 0.992 241 T CA 0.029 62.088 62.100 -0.070 0.000 4.076 241 T CB -0.508 68.229 68.868 -0.217 0.000 2.302 241 T HN 0.256 nan 8.240 nan 0.000 0.398 242 P HA -0.055 nan 4.420 nan 0.000 0.222 242 P C 1.562 178.825 177.300 -0.061 0.000 1.142 242 P CA 1.056 64.117 63.100 -0.064 0.000 0.788 242 P CB 0.039 31.667 31.700 -0.120 0.000 0.767 243 L N -0.927 120.246 121.223 -0.083 0.000 2.131 243 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 243 L C 1.936 178.759 176.870 -0.079 0.000 1.087 243 L CA 1.129 55.926 54.840 -0.071 0.000 0.767 243 L CB -0.800 41.222 42.059 -0.062 0.000 0.917 243 L HN -0.048 nan 8.230 nan 0.000 0.441 244 N N 0.097 118.739 118.700 -0.097 0.000 2.412 244 N HA -0.019 4.721 4.740 -0.000 0.000 0.184 244 N C 0.005 175.442 175.510 -0.121 0.000 1.101 244 N CA 0.240 53.212 53.050 -0.130 0.000 0.881 244 N CB 0.378 38.771 38.487 -0.157 0.000 0.969 244 N HN 0.490 nan 8.380 nan 0.000 0.459 245 Q N -1.153 118.606 119.800 -0.070 0.000 2.646 245 Q HA 0.147 4.487 4.340 -0.000 0.000 0.260 245 Q C -1.798 174.195 176.000 -0.012 0.000 0.975 245 Q CA -0.800 54.972 55.803 -0.051 0.000 0.936 245 Q CB 0.706 29.411 28.738 -0.055 0.000 1.591 245 Q HN -0.246 nan 8.270 nan 0.000 0.412 246 K N 1.899 122.291 120.400 -0.013 0.000 2.847 246 K HA 0.365 4.685 4.320 -0.000 0.000 0.213 246 K C 0.781 177.386 176.600 0.009 0.000 1.174 246 K CA 0.356 56.646 56.287 0.005 0.000 1.095 246 K CB 0.977 33.474 32.500 -0.005 0.000 1.581 246 K HN 0.710 nan 8.250 nan 0.000 0.514 247 A N 1.424 124.251 122.820 0.013 0.000 1.985 247 A HA -0.233 4.087 4.320 -0.000 0.000 0.223 247 A C 1.992 179.588 177.584 0.021 0.000 1.189 247 A CA 1.555 53.597 52.037 0.009 0.000 0.658 247 A CB -0.537 18.460 19.000 -0.006 0.000 0.820 247 A HN 0.531 nan 8.150 nan 0.000 0.464 248 L N -1.382 119.855 121.223 0.024 0.000 2.012 248 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 248 L C 3.126 180.012 176.870 0.027 0.000 1.073 248 L CA 1.299 56.157 54.840 0.029 0.000 0.748 248 L CB -0.546 41.528 42.059 0.025 0.000 0.891 248 L HN 0.484 nan 8.230 nan 0.000 0.431 249 A N -0.489 122.341 122.820 0.017 0.000 1.969 249 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 249 A C 2.116 179.710 177.584 0.017 0.000 1.169 249 A CA 1.035 53.078 52.037 0.011 0.000 0.635 249 A CB -0.548 18.453 19.000 0.002 0.000 0.810 249 A HN 0.371 nan 8.150 nan 0.000 0.445 250 L N -1.652 119.582 121.223 0.019 0.000 2.456 250 L HA -0.024 4.316 4.340 -0.000 0.000 0.224 250 L C 1.859 178.759 176.870 0.049 0.000 1.148 250 L CA 1.265 56.120 54.840 0.024 0.000 0.825 250 L CB -0.571 41.498 42.059 0.015 0.000 0.937 250 L HN 0.673 nan 8.230 nan 0.000 0.450 251 G N -1.128 107.711 108.800 0.065 0.000 2.284 251 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.201 251 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.201 251 G C 0.527 175.542 174.900 0.191 0.000 0.998 251 G CA -0.096 45.076 45.100 0.119 0.000 0.651 251 G HN 0.467 nan 8.290 nan 0.000 0.489 252 A N 0.591 123.484 122.820 0.121 0.000 2.555 252 A HA 0.448 4.768 4.320 -0.000 0.000 0.233 252 A C 1.227 178.890 177.584 0.131 0.000 1.060 252 A CA 1.252 53.355 52.037 0.109 0.000 0.759 252 A CB 0.219 19.248 19.000 0.047 0.000 0.995 252 A HN 0.232 nan 8.150 nan 0.000 0.506 253 D N 0.215 120.700 120.400 0.141 0.000 2.149 253 D HA 0.132 4.772 4.640 -0.000 0.000 0.206 253 D C 0.214 176.557 176.300 0.072 0.000 0.967 253 D CA 1.269 55.352 54.000 0.137 0.000 0.848 253 D CB 0.068 40.968 40.800 0.167 0.000 0.998 253 D HN 0.471 nan 8.370 nan 0.000 0.474 254 L N 0.478 121.733 121.223 0.054 0.000 2.422 254 L HA 0.463 4.803 4.340 -0.000 0.000 0.264 254 L C -0.863 176.010 176.870 0.004 0.000 0.984 254 L CA -0.808 54.049 54.840 0.028 0.000 0.819 254 L CB 3.384 45.461 42.059 0.030 0.000 1.330 254 L HN -0.282 nan 8.230 nan 0.000 0.410 255 V N 4.544 124.447 119.914 -0.018 0.000 2.735 255 V HA 0.767 4.887 4.120 -0.000 0.000 0.310 255 V C -1.389 174.632 176.094 -0.123 0.000 1.061 255 V CA -0.456 61.793 62.300 -0.085 0.000 0.913 255 V CB 2.158 33.943 31.823 -0.064 0.000 1.005 255 V HN 0.615 nan 8.190 nan 0.000 0.428 256 L N 4.467 125.539 121.223 -0.252 0.000 2.472 256 L HA 0.786 5.126 4.340 -0.000 0.000 0.260 256 L C -0.864 175.776 176.870 -0.384 0.000 0.963 256 L CA -0.355 54.365 54.840 -0.200 0.000 0.829 256 L CB 2.328 44.350 42.059 -0.061 0.000 1.348 256 L HN 0.719 nan 8.230 nan 0.000 0.408 257 H N 0.504 119.560 119.070 -0.024 0.000 2.894 257 H HA 0.470 5.026 4.556 -0.000 0.000 0.368 257 H C -0.932 174.349 175.328 -0.080 0.000 1.181 257 H CA -0.849 55.177 56.048 -0.036 0.000 1.146 257 H CB 2.336 32.092 29.762 -0.009 0.000 1.839 257 H HN 0.731 nan 8.280 nan 0.000 0.557 258 S N 1.005 116.706 115.700 0.002 0.000 3.170 258 S HA 0.286 4.756 4.470 -0.000 0.000 0.257 258 S C 1.296 175.827 174.600 -0.115 0.000 1.284 258 S CA -0.195 57.933 58.200 -0.119 0.000 0.973 258 S CB -0.409 62.632 63.200 -0.265 0.000 1.330 258 S HN 0.708 nan 8.310 nan 0.000 0.493 259 A N 3.810 126.594 122.820 -0.060 0.000 2.159 259 A HA -0.103 4.216 4.320 -0.000 0.000 0.222 259 A C 2.095 179.612 177.584 -0.111 0.000 1.163 259 A CA 2.258 54.257 52.037 -0.064 0.000 0.664 259 A CB -1.288 17.681 19.000 -0.051 0.000 0.803 259 A HN 0.765 nan 8.150 nan 0.000 0.470 260 T N -0.111 114.347 114.554 -0.160 0.000 2.849 260 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 260 T C 1.777 176.307 174.700 -0.283 0.000 1.066 260 T CA 1.609 63.590 62.100 -0.199 0.000 1.130 260 T CB -0.067 68.665 68.868 -0.227 0.000 0.864 260 T HN 0.596 nan 8.240 nan 0.000 0.481 261 K N 0.329 120.498 120.400 -0.384 0.000 2.189 261 K HA 0.208 4.528 4.320 -0.000 0.000 0.218 261 K C 1.883 178.241 176.600 -0.403 0.000 1.031 261 K CA 0.675 56.605 56.287 -0.594 0.000 0.962 261 K CB -0.825 31.054 32.500 -1.035 0.000 1.005 261 K HN 0.247 nan 8.250 nan 0.000 0.459 262 F N 1.908 121.788 119.950 -0.117 0.000 2.147 262 F HA 0.103 4.630 4.527 -0.000 0.000 0.291 262 F C 2.508 178.290 175.800 -0.030 0.000 1.093 262 F CA 0.529 58.516 58.000 -0.023 0.000 1.263 262 F CB -0.920 38.098 39.000 0.030 0.000 1.036 262 F HN -0.067 nan 8.300 nan 0.000 0.481 263 L N -0.263 121.041 121.223 0.136 0.000 2.064 263 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 263 L C 2.542 179.438 176.870 0.044 0.000 1.077 263 L CA 1.789 56.652 54.840 0.039 0.000 0.766 263 L CB -1.392 40.648 42.059 -0.032 0.000 0.890 263 L HN 0.345 nan 8.230 nan 0.000 0.435 264 G N -1.784 107.033 108.800 0.028 0.000 2.459 264 G HA2 0.066 4.026 3.960 -0.000 0.000 0.213 264 G HA3 0.066 4.026 3.960 -0.000 0.000 0.213 264 G C 1.280 176.286 174.900 0.177 0.000 1.155 264 G CA 0.499 45.630 45.100 0.051 0.000 0.811 264 G HN 0.529 nan 8.290 nan 0.000 0.534 265 G N -0.175 108.677 108.800 0.086 0.000 2.420 265 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.305 265 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.305 265 G C 0.596 175.452 174.900 -0.074 0.000 0.971 265 G CA 1.406 46.529 45.100 0.037 0.000 0.843 265 G HN 0.660 nan 8.290 nan 0.000 0.512 266 H N -1.109 117.936 119.070 -0.042 0.000 3.233 266 H HA 0.218 4.774 4.556 -0.000 0.000 0.263 266 H C 1.289 176.579 175.328 -0.064 0.000 1.168 266 H CA -0.135 55.892 56.048 -0.035 0.000 1.159 266 H CB 0.431 30.178 29.762 -0.025 0.000 1.593 266 H HN 0.314 nan 8.280 nan 0.000 0.580 267 N N 1.975 120.666 118.700 -0.014 0.000 2.721 267 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 267 N C -0.597 174.879 175.510 -0.057 0.000 1.072 267 N CA 1.493 54.497 53.050 -0.076 0.000 0.710 267 N CB -0.989 37.431 38.487 -0.111 0.000 0.993 267 N HN 0.722 nan 8.380 nan 0.000 0.547 268 D N -1.960 118.426 120.400 -0.023 0.000 2.620 268 D HA 0.347 4.987 4.640 -0.000 0.000 0.260 268 D C 0.109 176.387 176.300 -0.037 0.000 1.367 268 D CA -0.383 53.600 54.000 -0.028 0.000 0.805 268 D CB 0.144 40.943 40.800 -0.002 0.000 1.096 268 D HN 0.098 nan 8.370 nan 0.000 0.488 269 V N -0.254 119.630 119.914 -0.050 0.000 3.108 269 V HA 0.381 4.501 4.120 -0.000 0.000 0.287 269 V C -2.095 173.957 176.094 -0.070 0.000 1.436 269 V CA -0.855 61.414 62.300 -0.052 0.000 1.001 269 V CB 2.038 33.836 31.823 -0.041 0.000 1.141 269 V HN 0.127 nan 8.190 nan 0.000 0.443 270 L N 4.877 126.061 121.223 -0.065 0.000 2.334 270 L HA 1.037 5.377 4.340 -0.000 0.000 0.276 270 L C -0.033 176.800 176.870 -0.063 0.000 1.014 270 L CA -0.323 54.471 54.840 -0.076 0.000 0.815 270 L CB 1.665 43.683 42.059 -0.067 0.000 1.268 270 L HN 1.089 nan 8.230 nan 0.000 0.428 271 A N 1.491 124.267 122.820 -0.073 0.000 2.585 271 A HA 0.685 5.005 4.320 -0.000 0.000 0.299 271 A C -0.837 176.706 177.584 -0.067 0.000 1.047 271 A CA -0.085 51.917 52.037 -0.057 0.000 0.723 271 A CB 1.276 20.248 19.000 -0.047 0.000 1.275 271 A HN 0.802 nan 8.150 nan 0.000 0.408 272 G N -0.834 107.932 108.800 -0.057 0.000 2.537 272 G HA2 0.856 4.816 3.960 -0.000 0.000 0.308 272 G HA3 0.856 4.816 3.960 -0.000 0.000 0.308 272 G C -0.348 174.524 174.900 -0.047 0.000 1.237 272 G CA -0.144 44.921 45.100 -0.059 0.000 0.968 272 G HN 2.447 nan 8.290 nan 0.000 0.481 273 C N -0.520 118.763 119.300 -0.028 0.000 3.171 273 C HA 0.803 5.263 4.460 -0.000 0.000 0.336 273 C C -0.990 173.997 174.990 -0.006 0.000 1.198 273 C CA -1.117 57.887 59.018 -0.022 0.000 1.319 273 C CB 0.271 28.012 27.740 0.002 0.000 1.682 273 C HN 0.722 nan 8.230 nan 0.000 0.497 274 I N 3.069 123.622 120.570 -0.028 0.000 2.498 274 I HA 0.622 4.792 4.170 -0.000 0.000 0.290 274 I C -0.092 176.018 176.117 -0.011 0.000 1.032 274 I CA -0.042 61.244 61.300 -0.023 0.000 1.073 274 I CB 2.409 40.380 38.000 -0.047 0.000 1.251 274 I HN 0.895 nan 8.210 nan 0.000 0.426 275 S N 3.365 119.070 115.700 0.007 0.000 2.542 275 S HA 0.991 5.461 4.470 -0.000 0.000 0.293 275 S C -0.163 174.442 174.600 0.009 0.000 1.089 275 S CA -0.781 57.425 58.200 0.010 0.000 0.961 275 S CB 2.396 65.615 63.200 0.031 0.000 1.062 275 S HN 1.047 nan 8.310 nan 0.000 0.483 276 G N 0.993 109.796 108.800 0.006 0.000 2.335 276 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 276 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 276 G C -3.582 171.321 174.900 0.006 0.000 1.261 276 G CA -0.773 44.333 45.100 0.010 0.000 0.871 276 G HN 0.528 nan 8.290 nan 0.000 0.491 277 P HA 0.184 nan 4.420 nan 0.000 0.268 277 P C 1.275 178.575 177.300 -0.000 0.000 1.205 277 P CA -0.309 62.794 63.100 0.004 0.000 0.771 277 P CB 1.541 33.245 31.700 0.007 0.000 0.858 278 L N 3.036 124.257 121.223 -0.004 0.000 1.956 278 L HA -0.241 4.099 4.340 -0.000 0.000 0.216 278 L C 2.568 179.433 176.870 -0.008 0.000 1.073 278 L CA 1.944 56.780 54.840 -0.007 0.000 0.762 278 L CB -0.495 41.560 42.059 -0.007 0.000 0.889 278 L HN 0.463 nan 8.230 nan 0.000 0.433 279 K N -0.235 120.161 120.400 -0.005 0.000 2.207 279 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 279 K C 1.876 178.475 176.600 -0.002 0.000 1.046 279 K CA 1.838 58.123 56.287 -0.004 0.000 0.929 279 K CB -0.177 32.322 32.500 -0.002 0.000 0.720 279 K HN 0.421 nan 8.250 nan 0.000 0.463 280 L N -0.652 120.571 121.223 0.001 0.000 2.187 280 L HA -0.095 4.245 4.340 -0.000 0.000 0.197 280 L C 2.424 179.290 176.870 -0.007 0.000 1.090 280 L CA 0.592 55.434 54.840 0.003 0.000 0.781 280 L CB -0.601 41.466 42.059 0.014 0.000 0.956 280 L HN -0.007 nan 8.230 nan 0.000 0.463 281 V N 0.442 120.350 119.914 -0.012 0.000 2.278 281 V HA -0.364 3.755 4.120 -0.000 0.000 0.251 281 V C 2.732 178.805 176.094 -0.037 0.000 1.062 281 V CA 2.693 64.978 62.300 -0.025 0.000 1.038 281 V CB -0.348 31.460 31.823 -0.025 0.000 0.646 281 V HN 0.741 nan 8.190 nan 0.000 0.447 282 S N -0.906 114.775 115.700 -0.032 0.000 2.365 282 S HA -0.293 4.177 4.470 -0.000 0.000 0.225 282 S C 1.909 176.482 174.600 -0.044 0.000 1.039 282 S CA 1.718 59.893 58.200 -0.041 0.000 1.033 282 S CB -0.801 62.382 63.200 -0.029 0.000 0.887 282 S HN 0.751 nan 8.310 nan 0.000 0.447 283 E N 1.210 121.394 120.200 -0.027 0.000 2.130 283 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 283 E C 2.066 178.653 176.600 -0.022 0.000 0.998 283 E CA 1.431 57.820 56.400 -0.020 0.000 0.806 283 E CB -0.342 29.353 29.700 -0.008 0.000 0.738 283 E HN 0.695 nan 8.360 nan 0.000 0.459 284 I N -0.006 120.547 120.570 -0.028 0.000 2.277 284 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 284 I C 2.712 178.811 176.117 -0.029 0.000 1.094 284 I CA 0.726 62.011 61.300 -0.025 0.000 1.393 284 I CB -0.372 37.604 38.000 -0.039 0.000 1.078 284 I HN -0.013 nan 8.210 nan 0.000 0.417 285 R N 1.727 122.180 120.500 -0.078 0.000 2.119 285 R HA -0.232 4.108 4.340 -0.000 0.000 0.246 285 R C 2.074 178.241 176.300 -0.222 0.000 1.146 285 R CA 2.068 58.079 56.100 -0.149 0.000 0.962 285 R CB -0.282 29.904 30.300 -0.191 0.000 0.863 285 R HN 0.313 nan 8.270 nan 0.000 0.442 286 N N 0.411 119.025 118.700 -0.144 0.000 2.013 286 N HA -0.190 4.550 4.740 -0.000 0.000 0.195 286 N C 1.562 177.075 175.510 0.004 0.000 1.051 286 N CA 1.553 54.554 53.050 -0.081 0.000 0.851 286 N CB -0.564 37.905 38.487 -0.030 0.000 1.044 286 N HN 0.229 nan 8.380 nan 0.000 0.422 287 L N 0.656 121.892 121.223 0.022 0.000 2.127 287 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 287 L C 2.133 179.055 176.870 0.087 0.000 1.089 287 L CA 1.858 56.728 54.840 0.050 0.000 0.757 287 L CB -1.014 41.070 42.059 0.042 0.000 0.899 287 L HN 0.346 nan 8.230 nan 0.000 0.434 288 H N -1.239 117.825 119.070 -0.010 0.000 2.321 288 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 288 H C 2.132 177.547 175.328 0.145 0.000 1.087 288 H CA 2.290 58.353 56.048 0.026 0.000 1.319 288 H CB -0.376 29.370 29.762 -0.027 0.000 1.379 288 H HN 0.617 nan 8.280 nan 0.000 0.501 289 H N -1.069 118.028 119.070 0.044 0.000 2.489 289 H HA -0.090 4.466 4.556 -0.000 0.000 0.295 289 H C 1.850 177.216 175.328 0.062 0.000 1.082 289 H CA 0.955 57.050 56.048 0.079 0.000 1.295 289 H CB 0.219 30.041 29.762 0.100 0.000 1.380 289 H HN 0.383 nan 8.280 nan 0.000 0.548 290 I N -0.028 120.625 120.570 0.138 0.000 2.364 290 I HA -0.179 3.991 4.170 -0.000 0.000 0.241 290 I C 1.852 177.989 176.117 0.035 0.000 1.082 290 I CA 0.490 61.840 61.300 0.085 0.000 1.401 290 I CB 0.020 38.060 38.000 0.066 0.000 1.126 290 I HN 0.165 nan 8.210 nan 0.000 0.429 291 L N 1.242 122.474 121.223 0.015 0.000 2.450 291 L HA -0.037 4.303 4.340 -0.000 0.000 0.224 291 L C 0.985 177.836 176.870 -0.030 0.000 1.149 291 L CA 0.607 55.450 54.840 0.005 0.000 0.816 291 L CB -1.609 40.464 42.059 0.024 0.000 0.932 291 L HN 0.544 nan 8.230 nan 0.000 0.449 292 G N 1.022 109.768 108.800 -0.091 0.000 2.247 292 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.260 292 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.260 292 G C 0.578 175.429 174.900 -0.083 0.000 0.852 292 G CA 0.300 45.335 45.100 -0.107 0.000 1.281 292 G HN 0.561 nan 8.290 nan 0.000 0.378 293 G N 0.226 108.944 108.800 -0.136 0.000 3.993 293 G HA2 0.700 4.660 3.960 -0.000 0.000 0.294 293 G HA3 0.700 4.660 3.960 -0.000 0.000 0.294 293 G C 0.813 175.828 174.900 0.193 0.000 1.043 293 G CA 0.817 45.954 45.100 0.062 0.000 0.839 293 G HN 1.773 nan 8.290 nan 0.000 0.516 294 A N 0.264 123.164 122.820 0.133 0.000 2.609 294 A HA 0.320 4.640 4.320 -0.000 0.000 0.232 294 A C 0.147 177.818 177.584 0.145 0.000 1.041 294 A CA 0.160 52.337 52.037 0.233 0.000 0.753 294 A CB 0.353 19.449 19.000 0.160 0.000 0.966 294 A HN 0.875 nan 8.150 nan 0.000 0.510 295 L N 2.832 124.134 121.223 0.130 0.000 2.292 295 L HA 0.272 4.612 4.340 -0.000 0.000 0.284 295 L C 0.545 177.436 176.870 0.035 0.000 1.065 295 L CA -0.425 54.452 54.840 0.062 0.000 0.806 295 L CB 0.751 42.834 42.059 0.041 0.000 1.175 295 L HN 0.823 nan 8.230 nan 0.000 0.431 296 N N 5.596 124.304 118.700 0.013 0.000 2.492 296 N HA 0.062 4.802 4.740 -0.000 0.000 0.262 296 N C -1.964 173.543 175.510 -0.005 0.000 1.202 296 N CA -0.999 52.047 53.050 -0.007 0.000 0.926 296 N CB 1.486 39.963 38.487 -0.016 0.000 1.078 296 N HN 0.477 nan 8.380 nan 0.000 0.454 297 P HA -0.167 nan 4.420 nan 0.000 0.214 297 P C 1.011 178.324 177.300 0.021 0.000 1.169 297 P CA 1.448 64.543 63.100 -0.007 0.000 0.908 297 P CB 0.146 31.822 31.700 -0.040 0.000 0.791 298 N N -0.574 118.127 118.700 0.001 0.000 2.096 298 N HA -0.230 4.510 4.740 -0.000 0.000 0.195 298 N C 1.673 177.215 175.510 0.052 0.000 1.017 298 N CA 1.867 54.928 53.050 0.019 0.000 0.870 298 N CB -0.726 37.751 38.487 -0.016 0.000 1.024 298 N HN 0.119 nan 8.380 nan 0.000 0.434 299 A N 1.291 124.124 122.820 0.022 0.000 1.858 299 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 299 A C 2.491 180.085 177.584 0.015 0.000 1.190 299 A CA 2.066 54.109 52.037 0.010 0.000 0.617 299 A CB -1.008 17.989 19.000 -0.004 0.000 0.827 299 A HN 0.338 nan 8.150 nan 0.000 0.443 300 A N -1.226 121.607 122.820 0.022 0.000 1.884 300 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 300 A C 2.169 179.762 177.584 0.015 0.000 1.197 300 A CA 2.062 54.108 52.037 0.014 0.000 0.637 300 A CB -1.144 17.871 19.000 0.025 0.000 0.827 300 A HN 0.804 nan 8.150 nan 0.000 0.450 301 Y N 0.442 120.715 120.300 -0.045 0.000 2.053 301 Y HA -0.255 4.295 4.550 -0.000 0.000 0.277 301 Y C 2.135 177.998 175.900 -0.061 0.000 1.159 301 Y CA 2.102 60.172 58.100 -0.049 0.000 1.125 301 Y CB -0.483 37.947 38.460 -0.049 0.000 0.969 301 Y HN 0.240 nan 8.280 nan 0.000 0.492 302 L N -0.318 120.929 121.223 0.039 0.000 2.064 302 L HA -0.335 4.005 4.340 -0.000 0.000 0.216 302 L C 2.482 179.241 176.870 -0.184 0.000 1.077 302 L CA 1.901 56.698 54.840 -0.072 0.000 0.766 302 L CB -0.704 41.345 42.059 -0.017 0.000 0.890 302 L HN 0.388 nan 8.230 nan 0.000 0.435 303 I N -0.342 120.146 120.570 -0.135 0.000 2.133 303 I HA -0.325 3.845 4.170 -0.000 0.000 0.238 303 I C 2.461 178.474 176.117 -0.174 0.000 1.074 303 I CA 1.440 62.668 61.300 -0.121 0.000 1.342 303 I CB -0.191 37.760 38.000 -0.081 0.000 1.053 303 I HN 0.153 nan 8.210 nan 0.000 0.404 304 I N 0.208 120.644 120.570 -0.225 0.000 2.185 304 I HA -0.377 3.793 4.170 -0.000 0.000 0.246 304 I C 2.783 178.703 176.117 -0.329 0.000 1.088 304 I CA 1.394 62.536 61.300 -0.263 0.000 1.347 304 I CB -0.503 37.315 38.000 -0.304 0.000 1.041 304 I HN 0.257 nan 8.210 nan 0.000 0.415 305 R N 0.834 121.043 120.500 -0.486 0.000 2.092 305 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 305 R C 2.299 178.460 176.300 -0.231 0.000 1.119 305 R CA 1.566 57.415 56.100 -0.419 0.000 0.970 305 R CB -0.472 29.537 30.300 -0.485 0.000 0.864 305 R HN 0.454 nan 8.270 nan 0.000 0.440 306 G N 0.520 109.199 108.800 -0.203 0.000 2.402 306 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 306 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 306 G C 1.442 176.356 174.900 0.022 0.000 1.162 306 G CA 0.361 45.424 45.100 -0.061 0.000 0.777 306 G HN 0.219 nan 8.290 nan 0.000 0.539 307 M N 0.488 120.068 119.600 -0.033 0.000 2.539 307 M HA 0.016 4.496 4.480 -0.000 0.000 0.261 307 M C 2.111 178.412 176.300 0.002 0.000 1.069 307 M CA 0.689 55.980 55.300 -0.015 0.000 1.081 307 M CB -0.165 32.397 32.600 -0.064 0.000 1.412 307 M HN 0.064 nan 8.290 nan 0.000 0.482 308 K N 0.225 120.613 120.400 -0.020 0.000 2.280 308 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 308 K C 1.562 178.239 176.600 0.129 0.000 1.047 308 K CA 1.580 57.867 56.287 0.001 0.000 0.942 308 K CB -0.345 32.130 32.500 -0.042 0.000 0.739 308 K HN 0.442 nan 8.250 nan 0.000 0.457 309 T N -1.817 112.820 114.554 0.138 0.000 3.380 309 T HA 0.150 4.500 4.350 -0.000 0.000 0.289 309 T C 1.158 175.956 174.700 0.163 0.000 1.012 309 T CA -0.442 61.742 62.100 0.140 0.000 0.944 309 T CB 0.050 68.962 68.868 0.073 0.000 1.172 309 T HN -0.118 nan 8.240 nan 0.000 0.502 310 L N 3.035 124.413 121.223 0.259 0.000 1.943 310 L HA -0.067 4.273 4.340 -0.000 0.000 0.215 310 L C 2.698 179.702 176.870 0.224 0.000 1.074 310 L CA 2.500 57.458 54.840 0.197 0.000 0.759 310 L CB -1.008 41.119 42.059 0.113 0.000 0.888 310 L HN 0.655 nan 8.230 nan 0.000 0.433 311 H N -0.539 118.531 119.070 0.001 0.000 2.265 311 H HA -0.233 4.323 4.556 -0.000 0.000 0.293 311 H C 2.315 177.653 175.328 0.016 0.000 1.089 311 H CA 2.131 58.178 56.048 -0.000 0.000 1.244 311 H CB -1.541 28.223 29.762 0.002 0.000 1.355 311 H HN 0.304 nan 8.280 nan 0.000 0.485 312 L N 0.820 121.750 121.223 -0.489 0.000 2.010 312 L HA -0.247 4.093 4.340 -0.000 0.000 0.219 312 L C 2.942 179.760 176.870 -0.087 0.000 1.077 312 L CA 2.185 56.833 54.840 -0.320 0.000 0.773 312 L CB -0.814 41.034 42.059 -0.352 0.000 0.892 312 L HN 0.335 nan 8.230 nan 0.000 0.436 313 R N -1.079 119.407 120.500 -0.023 0.000 2.082 313 R HA -0.134 4.206 4.340 -0.000 0.000 0.228 313 R C 2.180 178.523 176.300 0.071 0.000 1.140 313 R CA 1.484 57.613 56.100 0.048 0.000 0.920 313 R CB -0.660 29.693 30.300 0.088 0.000 0.828 313 R HN 0.160 nan 8.270 nan 0.000 0.430 314 V N 1.564 121.514 119.914 0.059 0.000 2.252 314 V HA -0.388 3.732 4.120 -0.000 0.000 0.255 314 V C 2.431 178.546 176.094 0.035 0.000 1.071 314 V CA 2.107 64.414 62.300 0.012 0.000 1.050 314 V CB -0.753 31.044 31.823 -0.045 0.000 0.654 314 V HN 0.437 nan 8.190 nan 0.000 0.448 315 Q N -0.693 119.126 119.800 0.031 0.000 1.935 315 Q HA -0.375 3.965 4.340 -0.000 0.000 0.212 315 Q C 2.440 178.470 176.000 0.049 0.000 1.008 315 Q CA 2.620 58.443 55.803 0.033 0.000 0.868 315 Q CB -0.325 28.421 28.738 0.015 0.000 0.946 315 Q HN 0.703 nan 8.270 nan 0.000 0.418 316 Q N 0.278 120.105 119.800 0.046 0.000 2.118 316 Q HA -0.269 4.071 4.340 -0.000 0.000 0.211 316 Q C 1.898 177.958 176.000 0.101 0.000 0.998 316 Q CA 2.397 58.237 55.803 0.061 0.000 0.872 316 Q CB -0.162 28.614 28.738 0.062 0.000 0.925 316 Q HN 0.403 nan 8.270 nan 0.000 0.414 317 Q N -0.483 119.402 119.800 0.141 0.000 2.020 317 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 317 Q C 2.015 178.138 176.000 0.206 0.000 0.982 317 Q CA 1.355 57.290 55.803 0.219 0.000 0.838 317 Q CB -0.417 28.499 28.738 0.297 0.000 0.899 317 Q HN 0.464 nan 8.270 nan 0.000 0.423 318 N N 0.713 119.518 118.700 0.174 0.000 2.091 318 N HA -0.145 4.595 4.740 -0.000 0.000 0.193 318 N C 1.885 177.505 175.510 0.183 0.000 1.021 318 N CA 1.599 54.777 53.050 0.213 0.000 0.862 318 N CB -0.372 38.204 38.487 0.148 0.000 1.018 318 N HN 0.121 nan 8.380 nan 0.000 0.429 319 S N 0.163 115.919 115.700 0.094 0.000 2.380 319 S HA -0.105 4.365 4.470 -0.000 0.000 0.213 319 S C 2.067 176.640 174.600 -0.046 0.000 1.037 319 S CA 1.781 59.990 58.200 0.015 0.000 1.034 319 S CB -0.979 62.204 63.200 -0.028 0.000 1.022 319 S HN 0.384 nan 8.310 nan 0.000 0.418 320 T N 2.918 117.458 114.554 -0.023 0.000 2.668 320 T HA -0.302 4.048 4.350 -0.000 0.000 0.265 320 T C 1.953 176.441 174.700 -0.353 0.000 1.041 320 T CA 1.708 63.789 62.100 -0.031 0.000 1.160 320 T CB -0.928 67.935 68.868 -0.007 0.000 0.857 320 T HN 0.502 nan 8.240 nan 0.000 0.455 321 A N 1.447 124.099 122.820 -0.280 0.000 1.842 321 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 321 A C 2.218 179.503 177.584 -0.499 0.000 1.206 321 A CA 1.853 53.688 52.037 -0.338 0.000 0.630 321 A CB -1.170 17.892 19.000 0.104 0.000 0.839 321 A HN 0.374 nan 8.150 nan 0.000 0.447 322 L N 0.302 121.315 121.223 -0.349 0.000 1.957 322 L HA -0.291 4.049 4.340 -0.000 0.000 0.228 322 L C 2.687 179.426 176.870 -0.219 0.000 1.086 322 L CA 2.670 57.353 54.840 -0.260 0.000 0.796 322 L CB -0.921 41.160 42.059 0.037 0.000 0.900 322 L HN 0.491 nan 8.230 nan 0.000 0.439 323 R N -1.304 119.098 120.500 -0.164 0.000 2.136 323 R HA -0.269 4.071 4.340 -0.000 0.000 0.242 323 R C 2.099 178.371 176.300 -0.047 0.000 1.131 323 R CA 1.973 57.995 56.100 -0.130 0.000 0.937 323 R CB -1.106 29.009 30.300 -0.309 0.000 0.863 323 R HN 0.403 nan 8.270 nan 0.000 0.435 324 M N 0.536 120.098 119.600 -0.063 0.000 2.106 324 M HA -0.121 4.359 4.480 -0.000 0.000 0.259 324 M C 2.478 178.672 176.300 -0.175 0.000 1.068 324 M CA 1.721 56.907 55.300 -0.190 0.000 1.100 324 M CB -1.352 30.875 32.600 -0.622 0.000 1.351 324 M HN 0.282 nan 8.290 nan 0.000 0.404 325 A N 0.323 123.014 122.820 -0.216 0.000 1.842 325 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 325 A C 2.034 179.561 177.584 -0.094 0.000 1.206 325 A CA 2.203 54.147 52.037 -0.156 0.000 0.630 325 A CB -0.955 17.874 19.000 -0.285 0.000 0.839 325 A HN 0.604 nan 8.150 nan 0.000 0.447 326 E N -0.311 119.837 120.200 -0.087 0.000 2.035 326 E HA -0.249 4.101 4.350 -0.000 0.000 0.204 326 E C 1.953 178.521 176.600 -0.053 0.000 1.025 326 E CA 1.595 57.959 56.400 -0.060 0.000 0.835 326 E CB -0.558 29.108 29.700 -0.058 0.000 0.764 326 E HN 0.683 nan 8.360 nan 0.000 0.457 327 I N 1.192 121.734 120.570 -0.045 0.000 2.181 327 I HA -0.341 3.829 4.170 -0.000 0.000 0.247 327 I C 2.551 178.644 176.117 -0.040 0.000 1.081 327 I CA 1.199 62.483 61.300 -0.026 0.000 1.340 327 I CB -0.355 37.643 38.000 -0.005 0.000 1.036 327 I HN 0.152 nan 8.210 nan 0.000 0.417 328 L N 0.149 121.311 121.223 -0.101 0.000 2.027 328 L HA -0.217 4.123 4.340 -0.000 0.000 0.206 328 L C 2.670 179.487 176.870 -0.088 0.000 1.074 328 L CA 1.649 56.387 54.840 -0.170 0.000 0.745 328 L CB -0.524 41.342 42.059 -0.320 0.000 0.898 328 L HN 0.304 nan 8.230 nan 0.000 0.433 329 E N 0.447 120.610 120.200 -0.062 0.000 2.097 329 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 329 E C 2.046 178.623 176.600 -0.039 0.000 1.000 329 E CA 1.615 57.990 56.400 -0.041 0.000 0.804 329 E CB -0.044 29.632 29.700 -0.041 0.000 0.740 329 E HN 0.441 nan 8.360 nan 0.000 0.454 330 A N 0.754 123.554 122.820 -0.034 0.000 2.015 330 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 330 A C 1.180 178.745 177.584 -0.030 0.000 1.163 330 A CA 0.636 52.650 52.037 -0.038 0.000 0.646 330 A CB -0.647 18.329 19.000 -0.041 0.000 0.806 330 A HN 0.465 nan 8.150 nan 0.000 0.448 331 H N 0.795 119.808 119.070 -0.095 0.000 2.928 331 H HA 0.055 4.611 4.556 -0.000 0.000 0.338 331 H C -1.381 173.896 175.328 -0.084 0.000 1.047 331 H CA -0.732 55.258 56.048 -0.097 0.000 1.435 331 H CB 1.184 30.865 29.762 -0.134 0.000 1.428 331 H HN 0.142 nan 8.280 nan 0.000 0.590 332 P HA -0.101 nan 4.420 nan 0.000 0.215 332 P C 0.916 178.262 177.300 0.078 0.000 1.157 332 P CA 1.238 64.296 63.100 -0.070 0.000 0.859 332 P CB 0.365 31.969 31.700 -0.161 0.000 0.786 333 K N -0.473 120.082 120.400 0.259 0.000 2.574 333 K HA 0.050 4.370 4.320 -0.000 0.000 0.193 333 K C 0.272 176.916 176.600 0.074 0.000 1.035 333 K CA 0.247 56.630 56.287 0.159 0.000 0.982 333 K CB -0.306 32.282 32.500 0.146 0.000 0.795 333 K HN 0.009 nan 8.250 nan 0.000 0.491 334 V N 1.468 121.441 119.914 0.098 0.000 2.334 334 V HA 0.155 4.275 4.120 -0.000 0.000 0.267 334 V C 1.136 177.272 176.094 0.070 0.000 1.040 334 V CA -0.325 61.999 62.300 0.040 0.000 0.866 334 V CB 1.087 32.885 31.823 -0.042 0.000 1.019 334 V HN 0.188 nan 8.190 nan 0.000 0.468 335 R N 2.477 123.041 120.500 0.106 0.000 2.070 335 R HA -0.062 4.277 4.340 -0.000 0.000 0.232 335 R C 0.706 177.065 176.300 0.098 0.000 1.138 335 R CA 1.345 57.502 56.100 0.094 0.000 0.936 335 R CB 0.155 30.529 30.300 0.125 0.000 0.839 335 R HN 0.733 nan 8.270 nan 0.000 0.429 336 H N -1.479 117.634 119.070 0.073 0.000 2.980 336 H HA 0.464 5.020 4.556 -0.000 0.000 0.367 336 H C -1.717 173.648 175.328 0.062 0.000 1.206 336 H CA -0.845 55.195 56.048 -0.013 0.000 1.126 336 H CB 1.985 31.693 29.762 -0.089 0.000 1.838 336 H HN -0.078 nan 8.280 nan 0.000 0.552 337 V N 4.034 124.219 119.914 0.451 0.000 2.760 337 V HA 0.285 4.405 4.120 -0.000 0.000 0.309 337 V C -1.265 174.901 176.094 0.121 0.000 1.077 337 V CA -0.680 61.812 62.300 0.321 0.000 0.910 337 V CB 1.769 33.722 31.823 0.217 0.000 1.008 337 V HN 0.588 nan 8.190 nan 0.000 0.424 338 Y N 4.271 124.763 120.300 0.320 0.000 2.335 338 Y HA 0.760 5.310 4.550 -0.000 0.000 0.338 338 Y C -0.623 175.548 175.900 0.453 0.000 0.977 338 Y CA -0.896 57.380 58.100 0.294 0.000 1.114 338 Y CB 1.576 40.167 38.460 0.219 0.000 1.182 338 Y HN 0.631 nan 8.280 nan 0.000 0.463 339 Y N 4.837 125.414 120.300 0.462 0.000 2.243 339 Y HA 0.238 4.788 4.550 -0.000 0.000 0.315 339 Y C -2.550 173.450 175.900 0.166 0.000 1.286 339 Y CA -2.362 55.915 58.100 0.296 0.000 1.230 339 Y CB 1.824 40.398 38.460 0.191 0.000 1.295 339 Y HN 0.284 nan 8.280 nan 0.000 0.401 340 P HA -0.088 nan 4.420 nan 0.000 0.222 340 P C 1.355 178.299 177.300 -0.594 0.000 1.142 340 P CA 2.167 64.920 63.100 -0.578 0.000 0.788 340 P CB 0.269 31.793 31.700 -0.293 0.000 0.767 341 G N -0.900 107.268 108.800 -1.053 0.000 2.421 341 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.217 341 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.217 341 G C 0.544 175.240 174.900 -0.340 0.000 1.143 341 G CA 0.141 44.500 45.100 -1.234 0.000 0.784 341 G HN 0.219 nan 8.290 nan 0.000 0.541 342 L N 0.375 121.550 121.223 -0.080 0.000 2.418 342 L HA 0.185 4.525 4.340 -0.000 0.000 0.265 342 L C 1.648 178.225 176.870 -0.488 0.000 1.143 342 L CA -0.559 54.188 54.840 -0.156 0.000 0.809 342 L CB 0.912 42.980 42.059 0.015 0.000 1.124 342 L HN 0.148 nan 8.230 nan 0.000 0.456 343 Q N 0.645 120.091 119.800 -0.590 0.000 2.172 343 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 343 Q C 1.973 177.850 176.000 -0.205 0.000 0.964 343 Q CA 1.393 56.794 55.803 -0.671 0.000 0.855 343 Q CB -0.060 28.466 28.738 -0.354 0.000 0.918 343 Q HN 0.838 nan 8.270 nan 0.000 0.444 344 S N 0.521 116.151 115.700 -0.116 0.000 2.465 344 S HA -0.133 4.337 4.470 -0.000 0.000 0.241 344 S C 0.831 175.462 174.600 0.051 0.000 1.000 344 S CA 0.575 58.752 58.200 -0.038 0.000 0.964 344 S CB -0.443 62.721 63.200 -0.060 0.000 0.763 344 S HN 0.375 nan 8.310 nan 0.000 0.512 345 H N 3.177 122.258 119.070 0.018 0.000 2.767 345 H HA 0.175 4.731 4.556 -0.000 0.000 0.316 345 H C -1.853 173.570 175.328 0.159 0.000 1.059 345 H CA -1.913 54.198 56.048 0.106 0.000 1.461 345 H CB 1.119 30.959 29.762 0.130 0.000 1.475 345 H HN -0.061 nan 8.280 nan 0.000 0.531 346 P HA -0.209 nan 4.420 nan 0.000 0.214 346 P C 0.603 178.164 177.300 0.435 0.000 1.172 346 P CA 1.668 64.908 63.100 0.233 0.000 0.925 346 P CB 0.258 32.014 31.700 0.093 0.000 0.793 347 E N -1.532 118.966 120.200 0.497 0.000 2.320 347 E HA -0.072 4.278 4.350 -0.000 0.000 0.189 347 E C 1.315 177.979 176.600 0.107 0.000 1.100 347 E CA 0.010 56.537 56.400 0.211 0.000 1.009 347 E CB -1.083 28.670 29.700 0.088 0.000 1.145 347 E HN 0.448 nan 8.360 nan 0.000 0.454 348 H N 3.108 122.337 119.070 0.264 0.000 2.353 348 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 348 H C 2.111 177.523 175.328 0.140 0.000 1.103 348 H CA 2.690 58.820 56.048 0.137 0.000 1.293 348 H CB -0.064 29.797 29.762 0.165 0.000 1.372 348 H HN 0.405 nan 8.280 nan 0.000 0.501 349 H N -0.398 118.655 119.070 -0.029 0.000 2.353 349 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 349 H C 2.400 177.683 175.328 -0.074 0.000 1.090 349 H CA 1.615 57.614 56.048 -0.082 0.000 1.327 349 H CB -0.987 28.788 29.762 0.022 0.000 1.383 349 H HN 0.506 nan 8.280 nan 0.000 0.508 350 I N 1.347 121.560 120.570 -0.596 0.000 2.252 350 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 350 I C 3.068 179.069 176.117 -0.194 0.000 1.102 350 I CA 0.988 62.071 61.300 -0.362 0.000 1.385 350 I CB -0.554 37.225 38.000 -0.367 0.000 1.064 350 I HN 0.295 nan 8.210 nan 0.000 0.414 351 A N 1.601 124.318 122.820 -0.171 0.000 1.892 351 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 351 A C 2.357 179.904 177.584 -0.062 0.000 1.188 351 A CA 1.951 53.946 52.037 -0.070 0.000 0.631 351 A CB -0.535 18.507 19.000 0.071 0.000 0.822 351 A HN 0.388 nan 8.150 nan 0.000 0.447 352 K N -0.034 120.320 120.400 -0.077 0.000 2.057 352 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 352 K C 2.157 178.716 176.600 -0.068 0.000 1.050 352 K CA 1.631 57.889 56.287 -0.048 0.000 0.935 352 K CB -0.237 32.203 32.500 -0.101 0.000 0.715 352 K HN 0.746 nan 8.250 nan 0.000 0.439 353 K N 1.561 121.918 120.400 -0.073 0.000 2.148 353 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 353 K C 1.970 178.533 176.600 -0.063 0.000 1.050 353 K CA 1.716 57.971 56.287 -0.053 0.000 0.942 353 K CB -0.011 32.466 32.500 -0.040 0.000 0.724 353 K HN 0.293 nan 8.250 nan 0.000 0.446 354 Q N -0.447 119.302 119.800 -0.086 0.000 2.353 354 Q HA 0.254 4.594 4.340 -0.000 0.000 0.240 354 Q C 0.549 176.477 176.000 -0.119 0.000 0.868 354 Q CA -0.230 55.523 55.803 -0.083 0.000 0.944 354 Q CB 0.220 28.917 28.738 -0.069 0.000 1.104 354 Q HN 0.182 nan 8.270 nan 0.000 0.531 355 M N 1.474 120.965 119.600 -0.182 0.000 2.528 355 M HA 0.250 4.730 4.480 -0.000 0.000 0.318 355 M C 0.414 176.515 176.300 -0.332 0.000 1.195 355 M CA -0.053 55.078 55.300 -0.282 0.000 1.000 355 M CB 1.961 34.304 32.600 -0.428 0.000 1.615 355 M HN 0.166 nan 8.290 nan 0.000 0.469 356 T N -2.212 112.145 114.554 -0.330 0.000 3.040 356 T HA 0.445 4.795 4.350 -0.000 0.000 0.266 356 T C 0.322 174.812 174.700 -0.350 0.000 1.005 356 T CA 0.107 62.049 62.100 -0.263 0.000 0.906 356 T CB 0.195 68.977 68.868 -0.143 0.000 1.082 356 T HN 0.810 nan 8.240 nan 0.000 0.531 357 G N -0.084 108.381 108.800 -0.559 0.000 2.788 357 G HA2 0.574 4.534 3.960 -0.000 0.000 0.293 357 G HA3 0.574 4.534 3.960 -0.000 0.000 0.293 357 G C -1.178 173.168 174.900 -0.923 0.000 1.392 357 G CA -0.920 43.871 45.100 -0.516 0.000 0.810 357 G HN 0.128 nan 8.290 nan 0.000 0.508 358 F N 0.571 120.511 119.950 -0.016 0.000 2.837 358 F HA 0.520 5.047 4.527 -0.000 0.000 0.328 358 F C 1.178 176.960 175.800 -0.030 0.000 1.173 358 F CA 0.044 57.946 58.000 -0.164 0.000 1.160 358 F CB 0.929 39.648 39.000 -0.467 0.000 1.115 358 F HN 1.147 nan 8.300 nan 0.000 0.512 359 G N 0.735 109.636 108.800 0.169 0.000 2.796 359 G HA2 0.014 3.974 3.960 -0.000 0.000 0.226 359 G HA3 0.014 3.974 3.960 -0.000 0.000 0.226 359 G C 0.724 175.898 174.900 0.456 0.000 1.381 359 G CA -0.318 44.920 45.100 0.229 0.000 0.867 359 G HN 0.749 nan 8.290 nan 0.000 0.552 360 G N -0.764 108.370 108.800 0.557 0.000 3.735 360 G HA2 0.724 4.684 3.960 -0.000 0.000 0.283 360 G HA3 0.724 4.684 3.960 -0.000 0.000 0.283 360 G C 0.354 175.673 174.900 0.699 0.000 1.007 360 G CA 1.257 46.739 45.100 0.637 0.000 0.821 360 G HN 1.888 nan 8.290 nan 0.000 0.505 361 A N 0.257 123.460 122.820 0.639 0.000 2.317 361 A HA 0.793 5.113 4.320 -0.000 0.000 0.327 361 A C -1.021 176.830 177.584 0.445 0.000 1.178 361 A CA -0.483 51.815 52.037 0.434 0.000 0.817 361 A CB 1.906 21.091 19.000 0.308 0.000 1.189 361 A HN 0.368 nan 8.150 nan 0.000 0.489 362 V N 1.939 122.054 119.914 0.334 0.000 2.668 362 V HA 0.469 4.589 4.120 -0.000 0.000 0.304 362 V C -0.026 176.287 176.094 0.365 0.000 1.071 362 V CA -0.448 62.102 62.300 0.417 0.000 0.894 362 V CB 2.015 34.117 31.823 0.466 0.000 1.008 362 V HN 0.906 nan 8.190 nan 0.000 0.425 363 S N 4.675 120.594 115.700 0.366 0.000 2.549 363 S HA 0.955 5.425 4.470 -0.000 0.000 0.297 363 S C -0.879 174.046 174.600 0.542 0.000 1.115 363 S CA -0.456 57.886 58.200 0.236 0.000 1.059 363 S CB 1.283 64.490 63.200 0.011 0.000 1.046 363 S HN 0.729 nan 8.310 nan 0.000 0.506 364 F N -0.565 119.590 119.950 0.341 0.000 2.688 364 F HA 0.544 5.071 4.527 -0.000 0.000 0.308 364 F C -1.066 174.906 175.800 0.287 0.000 1.117 364 F CA -1.078 57.141 58.000 0.365 0.000 0.976 364 F CB 0.861 40.008 39.000 0.245 0.000 1.291 364 F HN 0.388 nan 8.300 nan 0.000 0.439 365 E N 2.400 122.876 120.200 0.461 0.000 2.216 365 E HA 0.555 4.905 4.350 -0.000 0.000 0.279 365 E C -0.969 175.821 176.600 0.317 0.000 0.997 365 E CA -1.167 55.413 56.400 0.300 0.000 0.817 365 E CB 2.747 32.620 29.700 0.288 0.000 1.096 365 E HN 0.474 nan 8.360 nan 0.000 0.393 366 V N 1.984 122.033 119.914 0.224 0.000 2.567 366 V HA -0.006 4.114 4.120 -0.000 0.000 0.289 366 V C 0.229 176.386 176.094 0.104 0.000 1.049 366 V CA -0.455 61.936 62.300 0.152 0.000 0.969 366 V CB 1.406 33.287 31.823 0.097 0.000 0.995 366 V HN 0.704 nan 8.190 nan 0.000 0.471 367 D N 2.925 123.366 120.400 0.069 0.000 2.597 367 D HA 0.452 5.092 4.640 -0.000 0.000 0.228 367 D C 0.370 176.702 176.300 0.054 0.000 1.120 367 D CA 0.860 54.896 54.000 0.061 0.000 1.083 367 D CB -0.439 40.390 40.800 0.048 0.000 1.116 367 D HN 0.801 nan 8.370 nan 0.000 0.487 368 G N 1.361 110.200 108.800 0.064 0.000 2.570 368 G HA2 0.293 4.253 3.960 -0.000 0.000 0.310 368 G HA3 0.293 4.253 3.960 -0.000 0.000 0.310 368 G C -1.481 173.460 174.900 0.068 0.000 1.266 368 G CA -0.664 44.473 45.100 0.062 0.000 0.825 368 G HN 0.308 nan 8.290 nan 0.000 0.483 369 D N -0.642 119.798 120.400 0.067 0.000 2.449 369 D HA 0.299 4.939 4.640 -0.000 0.000 0.250 369 D C 1.534 177.880 176.300 0.077 0.000 1.050 369 D CA -0.797 53.245 54.000 0.069 0.000 1.024 369 D CB 1.431 42.268 40.800 0.062 0.000 1.218 369 D HN 0.356 nan 8.370 nan 0.000 0.566 370 L N -0.033 121.240 121.223 0.083 0.000 2.017 370 L HA -0.248 4.092 4.340 -0.000 0.000 0.234 370 L C 2.117 179.025 176.870 0.062 0.000 1.097 370 L CA 1.836 56.727 54.840 0.086 0.000 0.816 370 L CB -0.861 41.270 42.059 0.120 0.000 0.914 370 L HN 0.496 nan 8.230 nan 0.000 0.444 371 L N -0.229 121.029 121.223 0.058 0.000 2.013 371 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 371 L C 2.640 179.541 176.870 0.052 0.000 1.073 371 L CA 2.444 57.309 54.840 0.041 0.000 0.753 371 L CB -1.522 40.563 42.059 0.043 0.000 0.890 371 L HN 0.416 nan 8.230 nan 0.000 0.432 372 T N -0.779 113.814 114.554 0.065 0.000 2.652 372 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 372 T C 1.808 176.578 174.700 0.116 0.000 1.039 372 T CA 2.083 64.231 62.100 0.080 0.000 1.153 372 T CB -0.267 68.645 68.868 0.074 0.000 0.863 372 T HN 0.388 nan 8.240 nan 0.000 0.428 373 T N 2.180 116.807 114.554 0.121 0.000 2.653 373 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 373 T C 2.309 177.115 174.700 0.177 0.000 1.035 373 T CA 1.441 63.647 62.100 0.178 0.000 1.154 373 T CB -0.730 68.217 68.868 0.132 0.000 0.862 373 T HN 0.458 nan 8.240 nan 0.000 0.441 374 A N 1.616 124.483 122.820 0.079 0.000 1.892 374 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 374 A C 2.254 179.857 177.584 0.033 0.000 1.188 374 A CA 1.973 54.021 52.037 0.017 0.000 0.631 374 A CB -0.650 18.334 19.000 -0.026 0.000 0.822 374 A HN 0.422 nan 8.150 nan 0.000 0.447 375 K N -1.609 118.831 120.400 0.067 0.000 2.127 375 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 375 K C 1.761 178.438 176.600 0.127 0.000 1.047 375 K CA 1.836 58.168 56.287 0.075 0.000 0.927 375 K CB -0.367 32.184 32.500 0.085 0.000 0.716 375 K HN 0.530 nan 8.250 nan 0.000 0.450 376 F N 1.465 121.432 119.950 0.028 0.000 2.014 376 F HA -0.229 4.298 4.527 -0.000 0.000 0.295 376 F C 2.102 177.926 175.800 0.041 0.000 1.145 376 F CA 1.840 59.869 58.000 0.047 0.000 1.178 376 F CB -1.182 37.868 39.000 0.083 0.000 0.972 376 F HN -0.108 nan 8.300 nan 0.000 0.476 377 V N -0.102 119.526 119.914 -0.478 0.000 2.380 377 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 377 V C 2.002 177.903 176.094 -0.320 0.000 1.063 377 V CA 2.626 64.576 62.300 -0.584 0.000 1.055 377 V CB -1.150 30.468 31.823 -0.342 0.000 0.657 377 V HN 0.363 nan 8.190 nan 0.000 0.455 378 D N 0.808 121.105 120.400 -0.170 0.000 2.218 378 D HA -0.005 4.635 4.640 -0.000 0.000 0.204 378 D C 2.206 178.451 176.300 -0.091 0.000 0.976 378 D CA 1.679 55.613 54.000 -0.110 0.000 0.853 378 D CB -0.226 40.539 40.800 -0.059 0.000 0.939 378 D HN 0.665 nan 8.370 nan 0.000 0.481 379 A N 0.227 123.002 122.820 -0.076 0.000 1.930 379 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 379 A C 1.219 178.770 177.584 -0.054 0.000 1.176 379 A CA 0.149 52.172 52.037 -0.024 0.000 0.632 379 A CB -0.515 18.526 19.000 0.068 0.000 0.819 379 A HN 0.183 nan 8.150 nan 0.000 0.445 380 L N -0.057 121.086 121.223 -0.133 0.000 2.554 380 L HA -0.052 4.288 4.340 -0.000 0.000 0.293 380 L C 1.245 178.055 176.870 -0.100 0.000 1.252 380 L CA 0.333 55.106 54.840 -0.112 0.000 0.862 380 L CB 0.275 42.213 42.059 -0.202 0.000 1.113 380 L HN 0.313 nan 8.230 nan 0.000 0.510 381 K N 2.286 122.642 120.400 -0.072 0.000 2.450 381 K HA 0.266 4.586 4.320 -0.000 0.000 0.206 381 K C 1.280 177.803 176.600 -0.129 0.000 1.148 381 K CA 0.204 56.435 56.287 -0.093 0.000 1.014 381 K CB 0.891 33.357 32.500 -0.056 0.000 0.966 381 K HN 0.524 nan 8.250 nan 0.000 0.566 382 I N 2.114 122.624 120.570 -0.099 0.000 2.681 382 I HA 0.031 4.201 4.170 -0.000 0.000 0.247 382 I C -1.581 174.416 176.117 -0.199 0.000 1.091 382 I CA -0.510 60.722 61.300 -0.112 0.000 1.442 382 I CB -0.536 37.467 38.000 0.004 0.000 1.219 382 I HN -0.060 nan 8.210 nan 0.000 0.451 383 P HA -0.008 nan 4.420 nan 0.000 0.272 383 P C -1.372 175.768 177.300 -0.267 0.000 1.223 383 P CA 0.438 63.419 63.100 -0.199 0.000 0.784 383 P CB 0.302 31.773 31.700 -0.382 0.000 0.923 384 Y N 0.542 120.756 120.300 -0.145 0.000 2.299 384 Y HA 0.290 4.840 4.550 -0.000 0.000 0.326 384 Y C 1.143 176.946 175.900 -0.162 0.000 1.164 384 Y CA -0.351 57.674 58.100 -0.125 0.000 1.234 384 Y CB 0.631 39.037 38.460 -0.089 0.000 1.219 384 Y HN 0.140 nan 8.280 nan 0.000 0.497 385 I N 3.883 124.460 120.570 0.012 0.000 2.308 385 I HA 0.502 4.672 4.170 -0.000 0.000 0.293 385 I C 0.068 176.168 176.117 -0.029 0.000 1.078 385 I CA 0.159 61.422 61.300 -0.063 0.000 1.292 385 I CB -0.369 37.579 38.000 -0.087 0.000 1.423 385 I HN 0.685 nan 8.210 nan 0.000 0.493 386 A N 7.433 130.228 122.820 -0.041 0.000 2.544 386 A HA 0.719 5.039 4.320 -0.000 0.000 0.291 386 A C -2.851 174.720 177.584 -0.022 0.000 1.055 386 A CA -1.012 51.004 52.037 -0.034 0.000 0.651 386 A CB 0.908 19.885 19.000 -0.038 0.000 1.296 386 A HN 0.352 nan 8.150 nan 0.000 0.431 387 P HA 0.435 nan 4.420 nan 0.000 0.333 387 P C 0.576 177.901 177.300 0.041 0.000 1.343 387 P CA 0.976 64.097 63.100 0.034 0.000 0.761 387 P CB 0.155 31.872 31.700 0.028 0.000 1.701 388 S N -2.273 113.462 115.700 0.058 0.000 3.639 388 S HA -0.052 4.418 4.470 -0.000 0.000 0.692 388 S C -0.682 173.935 174.600 0.029 0.000 2.071 388 S CA 0.799 58.940 58.200 -0.098 0.000 2.168 388 S CB -1.334 61.758 63.200 -0.181 0.000 0.330 388 S HN 0.576 nan 8.310 nan 0.000 1.393 389 F N -2.472 117.359 119.950 -0.200 0.000 2.900 389 F HA 0.634 5.161 4.527 -0.000 0.000 0.321 389 F C 0.878 176.397 175.800 -0.468 0.000 1.160 389 F CA -0.078 57.780 58.000 -0.238 0.000 0.890 389 F CB 0.635 39.543 39.000 -0.153 0.000 1.334 389 F HN 1.759 nan 8.300 nan 0.000 0.459 390 G N -0.508 108.119 108.800 -0.289 0.000 2.194 390 G HA2 0.170 4.130 3.960 -0.000 0.000 0.236 390 G HA3 0.170 4.130 3.960 -0.000 0.000 0.236 390 G C 0.357 175.103 174.900 -0.257 0.000 0.987 390 G CA -0.009 44.589 45.100 -0.836 0.000 0.635 390 G HN 1.743 nan 8.290 nan 0.000 0.520 391 G N -1.226 107.485 108.800 -0.148 0.000 2.507 391 G HA2 0.426 4.386 3.960 -0.000 0.000 0.271 391 G HA3 0.426 4.386 3.960 -0.000 0.000 0.271 391 G C 1.320 176.209 174.900 -0.019 0.000 1.189 391 G CA 0.412 45.459 45.100 -0.088 0.000 0.859 391 G HN 0.645 nan 8.290 nan 0.000 0.542 392 C N -0.131 119.114 119.300 -0.092 0.000 2.403 392 C HA -0.036 4.424 4.460 -0.000 0.000 0.279 392 C C 1.351 176.371 174.990 0.049 0.000 1.269 392 C CA 0.690 59.682 59.018 -0.044 0.000 1.774 392 C CB -0.989 26.662 27.740 -0.150 0.000 1.993 392 C HN 0.681 nan 8.230 nan 0.000 0.496 393 E N 0.832 121.064 120.200 0.054 0.000 2.313 393 E HA 0.269 4.619 4.350 -0.000 0.000 0.276 393 E C 0.109 176.803 176.600 0.156 0.000 1.031 393 E CA 0.135 56.618 56.400 0.138 0.000 0.857 393 E CB 0.575 30.384 29.700 0.181 0.000 1.040 393 E HN 0.198 nan 8.360 nan 0.000 0.408 394 S N 1.856 117.666 115.700 0.184 0.000 2.580 394 S HA 0.438 4.908 4.470 -0.000 0.000 0.274 394 S C 0.048 174.674 174.600 0.043 0.000 1.329 394 S CA -0.349 57.952 58.200 0.168 0.000 1.036 394 S CB 0.220 63.579 63.200 0.265 0.000 0.919 394 S HN 0.308 nan 8.310 nan 0.000 0.515 395 I N 1.858 122.366 120.570 -0.103 0.000 2.769 395 I HA 0.565 4.735 4.170 -0.000 0.000 0.298 395 I C -0.891 174.951 176.117 -0.459 0.000 1.128 395 I CA -0.983 60.209 61.300 -0.179 0.000 1.031 395 I CB 2.155 40.130 38.000 -0.042 0.000 1.235 395 I HN 0.347 nan 8.210 nan 0.000 0.423 396 V N 0.424 120.084 119.914 -0.422 0.000 3.130 396 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 396 V C -1.495 174.449 176.094 -0.250 0.000 1.158 396 V CA -0.540 61.475 62.300 -0.475 0.000 1.029 396 V CB 2.288 33.736 31.823 -0.626 0.000 1.057 396 V HN 0.909 nan 8.190 nan 0.000 0.436 397 D N 0.653 120.932 120.400 -0.203 0.000 2.694 397 D HA 0.208 4.848 4.640 -0.000 0.000 0.260 397 D C -1.460 174.772 176.300 -0.112 0.000 1.250 397 D CA -0.502 53.421 54.000 -0.130 0.000 0.763 397 D CB 2.256 43.012 40.800 -0.073 0.000 1.311 397 D HN 0.619 nan 8.370 nan 0.000 0.420 398 Q N 1.044 120.796 119.800 -0.080 0.000 2.644 398 Q HA 0.299 4.639 4.340 -0.000 0.000 0.245 398 Q C -1.798 174.202 176.000 -0.000 0.000 1.064 398 Q CA -2.009 53.762 55.803 -0.054 0.000 0.860 398 Q CB 1.476 30.182 28.738 -0.054 0.000 1.145 398 Q HN 0.178 nan 8.270 nan 0.000 0.515 399 P HA -0.367 nan 4.420 nan 0.000 0.225 399 P C 0.951 178.386 177.300 0.224 0.000 1.154 399 P CA 2.272 65.439 63.100 0.110 0.000 0.933 399 P CB 0.181 31.877 31.700 -0.006 0.000 0.790 400 A N -1.526 121.373 122.820 0.130 0.000 1.940 400 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 400 A C 2.236 180.050 177.584 0.384 0.000 1.190 400 A CA 2.437 54.609 52.037 0.225 0.000 0.647 400 A CB -1.514 17.595 19.000 0.181 0.000 0.821 400 A HN 0.254 nan 8.150 nan 0.000 0.457 401 I N -3.178 117.519 120.570 0.213 0.000 2.899 401 I HA -0.017 4.153 4.170 -0.000 0.000 0.257 401 I C 2.353 178.526 176.117 0.093 0.000 1.115 401 I CA 0.750 62.110 61.300 0.100 0.000 1.451 401 I CB -0.318 37.524 38.000 -0.262 0.000 1.251 401 I HN 0.218 nan 8.210 nan 0.000 0.456 402 M N 1.353 120.977 119.600 0.039 0.000 2.116 402 M HA -0.238 4.242 4.480 -0.000 0.000 0.255 402 M C 1.415 177.733 176.300 0.029 0.000 1.075 402 M CA 1.975 57.286 55.300 0.018 0.000 1.087 402 M CB -0.605 32.002 32.600 0.011 0.000 1.340 402 M HN 0.340 nan 8.290 nan 0.000 0.402 403 S N -3.616 112.128 115.700 0.073 0.000 3.088 403 S HA 0.246 4.716 4.470 -0.000 0.000 0.249 403 S C 0.104 174.532 174.600 -0.286 0.000 0.877 403 S CA -0.609 57.527 58.200 -0.106 0.000 1.184 403 S CB -0.526 62.536 63.200 -0.230 0.000 1.170 403 S HN 0.459 nan 8.310 nan 0.000 0.603 404 Y N -0.878 119.484 120.300 0.102 0.000 2.729 404 Y HA 0.362 4.912 4.550 -0.000 0.000 0.266 404 Y C 1.153 177.156 175.900 0.172 0.000 1.064 404 Y CA -1.129 57.038 58.100 0.113 0.000 1.251 404 Y CB 0.130 38.653 38.460 0.106 0.000 1.379 404 Y HN 0.489 nan 8.280 nan 0.000 0.569 405 W N 2.957 124.320 121.300 0.106 0.000 2.387 405 W HA -0.189 4.471 4.660 -0.000 0.000 0.272 405 W C 1.187 177.735 176.519 0.050 0.000 1.224 405 W CA 2.025 59.410 57.345 0.068 0.000 1.210 405 W CB 0.223 29.704 29.460 0.035 0.000 1.125 405 W HN 0.337 nan 8.180 nan 0.000 0.572 406 D N 0.317 120.763 120.400 0.076 0.000 2.350 406 D HA -0.111 4.529 4.640 -0.000 0.000 0.216 406 D C 0.944 177.204 176.300 -0.067 0.000 0.968 406 D CA 0.757 54.742 54.000 -0.025 0.000 0.894 406 D CB -0.546 40.256 40.800 0.004 0.000 0.909 406 D HN 0.148 nan 8.370 nan 0.000 0.520 407 L N 0.814 122.018 121.223 -0.031 0.000 2.365 407 L HA 0.260 4.600 4.340 -0.000 0.000 0.267 407 L C 0.770 177.570 176.870 -0.116 0.000 1.033 407 L CA -0.958 53.872 54.840 -0.017 0.000 0.802 407 L CB 1.582 43.713 42.059 0.119 0.000 1.267 407 L HN -0.026 nan 8.230 nan 0.000 0.457 408 S N -0.641 115.007 115.700 -0.088 0.000 2.586 408 S HA 0.073 4.543 4.470 -0.000 0.000 0.274 408 S C 0.537 175.083 174.600 -0.091 0.000 1.281 408 S CA -0.592 57.536 58.200 -0.119 0.000 1.035 408 S CB 1.641 64.789 63.200 -0.086 0.000 0.962 408 S HN 0.646 nan 8.310 nan 0.000 0.512 409 Q N 2.641 122.379 119.800 -0.103 0.000 2.242 409 Q HA -0.214 4.126 4.340 -0.000 0.000 0.211 409 Q C 1.679 177.657 176.000 -0.037 0.000 0.992 409 Q CA 2.641 58.413 55.803 -0.053 0.000 0.889 409 Q CB -0.724 27.990 28.738 -0.039 0.000 0.913 409 Q HN 0.845 nan 8.270 nan 0.000 0.422 410 S N 0.579 116.250 115.700 -0.048 0.000 2.325 410 S HA -0.112 4.358 4.470 -0.000 0.000 0.213 410 S C 1.522 176.079 174.600 -0.071 0.000 1.031 410 S CA 0.937 59.106 58.200 -0.051 0.000 0.984 410 S CB -0.674 62.496 63.200 -0.049 0.000 0.939 410 S HN 0.451 nan 8.310 nan 0.000 0.438 411 D N 1.281 121.637 120.400 -0.074 0.000 2.228 411 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 411 D C 2.054 178.281 176.300 -0.121 0.000 0.988 411 D CA 0.790 54.726 54.000 -0.106 0.000 0.864 411 D CB -0.263 40.506 40.800 -0.052 0.000 0.928 411 D HN 0.300 nan 8.370 nan 0.000 0.469 412 R N 0.433 120.910 120.500 -0.039 0.000 2.083 412 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 412 R C 2.254 178.519 176.300 -0.058 0.000 1.137 412 R CA 1.259 57.359 56.100 0.000 0.000 0.951 412 R CB -0.315 29.997 30.300 0.021 0.000 0.851 412 R HN 0.100 nan 8.270 nan 0.000 0.434 413 A N 1.201 123.984 122.820 -0.062 0.000 2.070 413 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 413 A C 1.962 179.486 177.584 -0.101 0.000 1.159 413 A CA 1.210 53.216 52.037 -0.052 0.000 0.656 413 A CB -0.377 18.601 19.000 -0.036 0.000 0.800 413 A HN 0.247 nan 8.150 nan 0.000 0.453 414 K N -1.649 118.614 120.400 -0.228 0.000 2.281 414 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 414 K C 0.385 176.757 176.600 -0.379 0.000 1.046 414 K CA 1.487 57.550 56.287 -0.374 0.000 0.938 414 K CB -0.173 31.960 32.500 -0.611 0.000 0.737 414 K HN 0.630 nan 8.250 nan 0.000 0.458 415 Y N -1.530 118.778 120.300 0.014 0.000 2.500 415 Y HA 0.280 4.830 4.550 -0.000 0.000 0.246 415 Y C 1.248 177.195 175.900 0.079 0.000 1.146 415 Y CA -0.097 58.023 58.100 0.034 0.000 1.230 415 Y CB 1.143 39.599 38.460 -0.007 0.000 1.214 415 Y HN 0.185 nan 8.280 nan 0.000 0.526 416 G N 0.350 109.238 108.800 0.147 0.000 2.176 416 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 416 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 416 G C 0.013 175.029 174.900 0.193 0.000 0.979 416 G CA -0.050 45.148 45.100 0.164 0.000 0.641 416 G HN 0.107 nan 8.290 nan 0.000 0.530 417 I N 2.606 123.203 120.570 0.045 0.000 2.574 417 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 417 I C 0.949 177.052 176.117 -0.023 0.000 1.131 417 I CA 0.467 61.707 61.300 -0.101 0.000 1.352 417 I CB -0.508 37.243 38.000 -0.415 0.000 1.431 417 I HN 0.120 nan 8.210 nan 0.000 0.543 418 M N 4.793 124.410 119.600 0.029 0.000 2.409 418 M HA 0.220 4.700 4.480 -0.000 0.000 0.329 418 M C 0.924 177.257 176.300 0.056 0.000 1.180 418 M CA -0.515 54.816 55.300 0.052 0.000 1.053 418 M CB 1.067 33.714 32.600 0.078 0.000 1.586 418 M HN 0.301 nan 8.290 nan 0.000 0.461 419 D N 0.558 121.005 120.400 0.078 0.000 2.403 419 D HA -0.080 4.560 4.640 -0.000 0.000 0.227 419 D C 1.247 177.595 176.300 0.079 0.000 0.995 419 D CA 0.810 54.868 54.000 0.097 0.000 0.928 419 D CB -0.185 40.687 40.800 0.120 0.000 0.887 419 D HN 0.587 nan 8.370 nan 0.000 0.529 420 N N -0.213 118.533 118.700 0.077 0.000 2.197 420 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 420 N C 0.528 176.076 175.510 0.064 0.000 1.030 420 N CA -0.291 52.811 53.050 0.087 0.000 0.851 420 N CB 0.221 38.773 38.487 0.107 0.000 1.003 420 N HN 0.027 nan 8.380 nan 0.000 0.430 421 L N 2.272 123.522 121.223 0.045 0.000 2.628 421 L HA -0.026 4.314 4.340 -0.000 0.000 0.292 421 L C -0.818 175.980 176.870 -0.120 0.000 1.250 421 L CA 0.825 55.651 54.840 -0.024 0.000 0.892 421 L CB 0.437 42.466 42.059 -0.051 0.000 1.138 421 L HN -0.181 nan 8.230 nan 0.000 0.502 422 V N 6.387 126.130 119.914 -0.285 0.000 2.668 422 V HA 0.508 4.628 4.120 -0.000 0.000 0.304 422 V C -0.131 175.698 176.094 -0.440 0.000 1.071 422 V CA -0.801 61.264 62.300 -0.392 0.000 0.894 422 V CB 1.965 33.458 31.823 -0.550 0.000 1.008 422 V HN 0.743 nan 8.190 nan 0.000 0.425 423 R N 3.509 123.864 120.500 -0.242 0.000 2.368 423 R HA 0.584 4.924 4.340 -0.000 0.000 0.302 423 R C -1.462 174.788 176.300 -0.084 0.000 1.002 423 R CA -0.485 55.531 56.100 -0.141 0.000 0.929 423 R CB 1.769 32.007 30.300 -0.104 0.000 1.073 423 R HN 0.541 nan 8.270 nan 0.000 0.464 424 F N 1.555 121.415 119.950 -0.149 0.000 2.577 424 F HA 0.179 4.706 4.527 -0.000 0.000 0.344 424 F C -0.330 175.257 175.800 -0.356 0.000 1.145 424 F CA -0.783 57.066 58.000 -0.252 0.000 0.996 424 F CB 1.817 40.649 39.000 -0.280 0.000 1.248 424 F HN 0.343 nan 8.300 nan 0.000 0.447 425 S N 6.795 122.508 115.700 0.022 0.000 2.473 425 S HA 0.387 4.857 4.470 -0.000 0.000 0.312 425 S C -0.430 174.334 174.600 0.274 0.000 1.087 425 S CA -0.389 57.911 58.200 0.167 0.000 1.077 425 S CB -0.649 62.664 63.200 0.188 0.000 1.065 425 S HN 0.337 nan 8.310 nan 0.000 0.510 426 F N 3.955 124.233 119.950 0.548 0.000 2.571 426 F HA 0.317 4.844 4.527 -0.000 0.000 0.384 426 F C 1.610 177.609 175.800 0.332 0.000 1.058 426 F CA 0.369 58.637 58.000 0.446 0.000 1.200 426 F CB 0.009 39.160 39.000 0.252 0.000 1.077 426 F HN 0.669 nan 8.300 nan 0.000 0.558 427 G N 1.880 110.955 108.800 0.459 0.000 2.481 427 G HA2 0.203 4.163 3.960 -0.000 0.000 0.251 427 G HA3 0.203 4.163 3.960 -0.000 0.000 0.251 427 G C 0.427 175.487 174.900 0.266 0.000 1.492 427 G CA -0.395 44.882 45.100 0.295 0.000 1.060 427 G HN 0.494 nan 8.290 nan 0.000 0.553 428 V N 0.065 120.085 119.914 0.178 0.000 3.427 428 V HA 0.202 4.322 4.120 -0.000 0.000 0.305 428 V C 0.627 176.792 176.094 0.119 0.000 1.412 428 V CA 0.189 62.573 62.300 0.140 0.000 1.086 428 V CB -0.552 31.323 31.823 0.088 0.000 0.964 428 V HN 0.622 nan 8.190 nan 0.000 0.439 429 E N 0.845 121.123 120.200 0.132 0.000 2.455 429 E HA 0.008 4.358 4.350 -0.000 0.000 0.259 429 E C 0.337 176.998 176.600 0.102 0.000 1.245 429 E CA 0.205 56.668 56.400 0.105 0.000 1.013 429 E CB 0.234 29.998 29.700 0.107 0.000 0.978 429 E HN 0.243 nan 8.360 nan 0.000 0.479 430 D N 0.275 120.724 120.400 0.082 0.000 2.390 430 D HA -0.048 4.592 4.640 -0.000 0.000 0.249 430 D C 0.553 176.911 176.300 0.096 0.000 1.144 430 D CA 0.008 54.063 54.000 0.093 0.000 0.880 430 D CB 0.393 41.237 40.800 0.073 0.000 1.182 430 D HN 0.348 nan 8.370 nan 0.000 0.451 431 F N 4.318 124.259 119.950 -0.016 0.000 2.032 431 F HA -0.328 4.199 4.527 -0.000 0.000 0.297 431 F C 1.892 177.666 175.800 -0.042 0.000 1.125 431 F CA 1.858 59.825 58.000 -0.056 0.000 1.202 431 F CB 0.029 38.982 39.000 -0.078 0.000 0.958 431 F HN 0.456 nan 8.300 nan 0.000 0.491 432 D N 0.229 120.684 120.400 0.093 0.000 2.133 432 D HA -0.254 4.386 4.640 -0.000 0.000 0.192 432 D C 1.911 178.142 176.300 -0.115 0.000 1.001 432 D CA 1.954 55.942 54.000 -0.021 0.000 0.844 432 D CB -0.639 40.215 40.800 0.090 0.000 0.944 432 D HN 0.450 nan 8.370 nan 0.000 0.447 433 D N 0.394 120.763 120.400 -0.051 0.000 2.123 433 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 433 D C 2.451 178.712 176.300 -0.066 0.000 0.992 433 D CA 0.503 54.481 54.000 -0.037 0.000 0.833 433 D CB -0.147 40.654 40.800 0.003 0.000 0.954 433 D HN 0.233 nan 8.370 nan 0.000 0.455 434 L N 0.724 121.878 121.223 -0.116 0.000 2.007 434 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 434 L C 2.580 179.328 176.870 -0.203 0.000 1.073 434 L CA 1.125 55.906 54.840 -0.099 0.000 0.744 434 L CB -0.400 41.603 42.059 -0.094 0.000 0.898 434 L HN -0.057 nan 8.230 nan 0.000 0.435 435 K N 0.548 120.657 120.400 -0.485 0.000 2.001 435 K HA -0.281 4.039 4.320 -0.000 0.000 0.214 435 K C 2.102 178.577 176.600 -0.208 0.000 1.050 435 K CA 1.867 57.867 56.287 -0.479 0.000 0.934 435 K CB -0.308 31.732 32.500 -0.768 0.000 0.718 435 K HN 0.255 nan 8.250 nan 0.000 0.443 436 A N 1.318 124.044 122.820 -0.157 0.000 1.927 436 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 436 A C 1.946 179.515 177.584 -0.024 0.000 1.185 436 A CA 2.375 54.374 52.037 -0.064 0.000 0.639 436 A CB -1.044 17.931 19.000 -0.042 0.000 0.820 436 A HN 0.681 nan 8.150 nan 0.000 0.451 437 D N -0.264 120.126 120.400 -0.017 0.000 2.078 437 D HA -0.128 4.512 4.640 -0.000 0.000 0.193 437 D C 1.802 178.151 176.300 0.082 0.000 0.990 437 D CA 1.593 55.613 54.000 0.032 0.000 0.827 437 D CB -0.285 40.544 40.800 0.049 0.000 0.975 437 D HN 0.477 nan 8.370 nan 0.000 0.451 438 I N 0.168 120.794 120.570 0.094 0.000 2.118 438 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 438 I C 2.551 178.741 176.117 0.122 0.000 1.070 438 I CA 0.823 62.232 61.300 0.182 0.000 1.327 438 I CB -0.355 37.693 38.000 0.079 0.000 1.034 438 I HN 0.126 nan 8.210 nan 0.000 0.405 439 L N 0.226 121.457 121.223 0.012 0.000 1.970 439 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 439 L C 2.810 179.709 176.870 0.049 0.000 1.071 439 L CA 1.679 56.520 54.840 0.001 0.000 0.751 439 L CB -0.958 41.107 42.059 0.010 0.000 0.889 439 L HN 0.429 nan 8.230 nan 0.000 0.432 440 Q N 1.004 120.837 119.800 0.055 0.000 2.112 440 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 440 Q C 1.994 178.052 176.000 0.097 0.000 0.987 440 Q CA 2.264 58.104 55.803 0.062 0.000 0.858 440 Q CB -0.228 28.537 28.738 0.045 0.000 0.905 440 Q HN 0.501 nan 8.270 nan 0.000 0.420 441 A N 0.252 123.160 122.820 0.147 0.000 2.248 441 A HA 0.045 4.365 4.320 -0.000 0.000 0.210 441 A C 1.841 179.634 177.584 0.349 0.000 1.174 441 A CA 0.455 52.638 52.037 0.243 0.000 0.750 441 A CB -0.257 18.904 19.000 0.268 0.000 0.780 441 A HN 0.419 nan 8.150 nan 0.000 0.478 442 L N -1.351 119.963 121.223 0.152 0.000 2.693 442 L HA 0.148 4.488 4.340 -0.000 0.000 0.235 442 L C 0.400 177.290 176.870 0.033 0.000 1.127 442 L CA 0.056 54.877 54.840 -0.032 0.000 0.914 442 L CB 0.364 42.234 42.059 -0.314 0.000 1.193 442 L HN 0.093 nan 8.230 nan 0.000 0.502 443 D N -1.456 118.990 120.400 0.077 0.000 2.368 443 D HA 0.002 4.642 4.640 -0.000 0.000 0.218 443 D C 1.805 178.145 176.300 0.067 0.000 1.112 443 D CA 0.383 54.427 54.000 0.073 0.000 0.834 443 D CB 0.519 41.358 40.800 0.066 0.000 0.953 443 D HN 0.122 nan 8.370 nan 0.000 0.505 444 S N -0.305 115.445 115.700 0.084 0.000 2.575 444 S HA 0.186 4.656 4.470 -0.000 0.000 0.215 444 S C 0.735 175.378 174.600 0.072 0.000 0.966 444 S CA -0.329 57.918 58.200 0.078 0.000 0.911 444 S CB -0.291 62.966 63.200 0.095 0.000 0.780 444 S HN 0.257 nan 8.310 nan 0.000 0.514 445 I N 0.000 120.611 120.570 0.068 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.335 61.300 0.058 0.000 1.566 445 I CB 0.000 38.041 38.000 0.068 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494