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 1rye_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATLPAGASQV PTTPAGRPMP YAIXXXXXXR RFGYAIVGLG KYALNQILPG DATA SEQUENCE FAGCQHSRIE ALVSGNAEKA KIVAAEYGVD PRKIYDYSNF DKIAKDPKID DATA SEQUENCE AVYIILPNSL HAEFAIRAFK AGKHVMCEKP MATSVADCQR MIDAAKAANK DATA SEQUENCE KLMIGYRCHY DPMNRAAVKL IRENQLGKLG MVTTDNSDVM DQNDPAQQWR DATA SEQUENCE LRRELAGGGS LMDIGIYGLN GTRYLLGEEP IEVRAYTYSD PNDERFVEVE DATA SEQUENCE DRIIWQMRFR SGALSHGASS YSTTTTSRFS VQGDKAVLLM DPATGYYQNL DATA SEQUENCE ISVQTPGHAN QSMMXXXXXP ANNQFSAQLD HLAEAVINNK PVRSPGEEGM DATA SEQUENCE QDVRLIQAIY EAARTGRPVN TDWGYVRQGG Y 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N 2.291 116.846 114.554 0.002 0.000 2.895 2 T HA 0.573 5.065 4.350 0.236 0.000 0.283 2 T C 0.422 175.123 174.700 0.001 0.000 1.014 2 T CA -0.394 61.707 62.100 0.001 0.000 1.037 2 T CB 1.126 69.995 68.868 0.002 0.000 1.006 2 T HN 0.518 nan 8.240 nan 0.000 0.468 3 L N 3.898 125.121 121.223 0.000 0.000 2.490 3 L HA 0.193 4.675 4.340 0.236 0.000 0.274 3 L C -1.757 175.113 176.870 0.000 0.000 1.201 3 L CA -1.545 53.295 54.840 -0.001 0.000 0.869 3 L CB 0.318 42.375 42.059 -0.002 0.000 1.123 3 L HN 0.435 nan 8.230 nan 0.000 0.484 4 P HA -0.010 nan 4.420 nan 0.000 0.266 4 P C 0.167 177.468 177.300 0.001 0.000 1.195 4 P CA -0.017 63.085 63.100 0.002 0.000 0.768 4 P CB 0.846 32.547 31.700 0.002 0.000 0.838 5 A N 3.826 126.648 122.820 0.003 0.000 1.884 5 A HA -0.205 4.257 4.320 0.236 0.000 0.219 5 A C 2.354 179.938 177.584 0.000 0.000 1.197 5 A CA 2.467 54.506 52.037 0.003 0.000 0.637 5 A CB -1.909 17.094 19.000 0.005 0.000 0.827 5 A HN 0.652 nan 8.150 nan 0.000 0.450 6 G N -0.627 108.174 108.800 0.001 0.000 2.553 6 G HA2 -0.132 3.970 3.960 0.236 0.000 0.218 6 G HA3 -0.132 3.970 3.960 0.236 0.000 0.218 6 G C 1.830 176.725 174.900 -0.009 0.000 1.195 6 G CA 2.197 47.295 45.100 -0.004 0.000 0.779 6 G HN 1.009 nan 8.290 nan 0.000 0.577 7 A N 1.109 123.923 122.820 -0.011 0.000 1.865 7 A HA -0.097 4.365 4.320 0.236 0.000 0.217 7 A C 2.805 180.384 177.584 -0.010 0.000 1.191 7 A CA 3.184 55.213 52.037 -0.013 0.000 0.623 7 A CB -1.014 17.979 19.000 -0.012 0.000 0.826 7 A HN 0.950 nan 8.150 nan 0.000 0.444 8 S N -0.188 115.508 115.700 -0.006 0.000 2.383 8 S HA -0.270 4.341 4.470 0.236 0.000 0.229 8 S C 1.820 176.417 174.600 -0.005 0.000 1.030 8 S CA 1.556 59.753 58.200 -0.005 0.000 1.002 8 S CB -0.677 62.522 63.200 -0.003 0.000 0.829 8 S HN 0.705 nan 8.310 nan 0.000 0.467 9 Q N 0.926 120.724 119.800 -0.004 0.000 2.436 9 Q HA 0.175 4.657 4.340 0.236 0.000 0.209 9 Q C 0.051 176.048 176.000 -0.006 0.000 0.965 9 Q CA 0.207 56.008 55.803 -0.004 0.000 0.910 9 Q CB -0.337 28.399 28.738 -0.002 0.000 0.980 9 Q HN 0.414 nan 8.270 nan 0.000 0.491 10 V N 4.398 124.307 119.914 -0.009 0.000 2.557 10 V HA 0.000 4.262 4.120 0.236 0.000 0.301 10 V C -1.560 174.529 176.094 -0.009 0.000 1.026 10 V CA -0.783 61.511 62.300 -0.011 0.000 1.137 10 V CB -0.166 31.648 31.823 -0.015 0.000 0.917 10 V HN 0.206 nan 8.190 nan 0.000 0.484 11 P HA 0.218 nan 4.420 nan 0.000 0.276 11 P C 0.576 177.871 177.300 -0.007 0.000 1.244 11 P CA -0.293 62.803 63.100 -0.006 0.000 0.801 11 P CB 1.003 32.700 31.700 -0.005 0.000 1.006 12 T N -3.467 111.083 114.554 -0.006 0.000 3.057 12 T HA 0.053 4.544 4.350 0.236 0.000 0.254 12 T C 0.951 175.648 174.700 -0.006 0.000 1.094 12 T CA 0.318 62.414 62.100 -0.006 0.000 1.088 12 T CB -0.748 68.117 68.868 -0.005 0.000 0.934 12 T HN 0.588 nan 8.240 nan 0.000 0.497 13 T N 1.020 115.571 114.554 -0.005 0.000 2.934 13 T HA 0.546 5.037 4.350 0.236 0.000 0.283 13 T C -2.819 171.878 174.700 -0.005 0.000 1.005 13 T CA -2.013 60.084 62.100 -0.005 0.000 1.041 13 T CB 0.824 69.689 68.868 -0.004 0.000 1.042 13 T HN -0.028 nan 8.240 nan 0.000 0.505 14 P HA 0.391 nan 4.420 nan 0.000 0.262 14 P C -0.959 176.338 177.300 -0.005 0.000 1.182 14 P CA -0.134 62.963 63.100 -0.005 0.000 0.761 14 P CB 0.173 31.870 31.700 -0.005 0.000 0.795 15 A N 2.685 125.502 122.820 -0.005 0.000 2.594 15 A HA 0.681 5.143 4.320 0.236 0.000 0.295 15 A C 0.058 177.640 177.584 -0.004 0.000 1.071 15 A CA -0.393 51.641 52.037 -0.004 0.000 0.685 15 A CB 1.361 20.358 19.000 -0.004 0.000 1.285 15 A HN 0.561 nan 8.150 nan 0.000 0.405 16 G N 0.567 109.365 108.800 -0.002 0.000 2.544 16 G HA2 0.519 4.621 3.960 0.236 0.000 0.242 16 G HA3 0.519 4.621 3.960 0.236 0.000 0.242 16 G C -0.177 174.722 174.900 -0.002 0.000 1.247 16 G CA -0.289 44.811 45.100 -0.001 0.000 0.840 16 G HN 0.726 nan 8.290 nan 0.000 0.578 17 R N 0.966 121.465 120.500 -0.002 0.000 2.771 17 R HA 0.376 4.858 4.340 0.236 0.000 0.274 17 R C -1.909 174.394 176.300 0.004 0.000 0.987 17 R CA -1.265 54.834 56.100 -0.003 0.000 0.908 17 R CB 1.625 31.917 30.300 -0.012 0.000 1.213 17 R HN 0.581 nan 8.270 nan 0.000 0.468 18 P HA -0.005 nan 4.420 nan 0.000 0.273 18 P C -0.228 177.091 177.300 0.030 0.000 1.248 18 P CA -0.183 62.931 63.100 0.025 0.000 0.817 18 P CB 0.480 32.202 31.700 0.038 0.000 0.995 19 M N 0.982 120.610 119.600 0.047 0.000 2.238 19 M HA 0.185 4.807 4.480 0.236 0.000 0.347 19 M C -1.579 174.771 176.300 0.084 0.000 1.173 19 M CA -1.426 53.906 55.300 0.054 0.000 1.147 19 M CB -0.363 32.271 32.600 0.056 0.000 1.547 19 M HN 0.362 nan 8.290 nan 0.000 0.455 20 P HA 0.215 nan 4.420 nan 0.000 0.278 20 P C -1.107 176.333 177.300 0.234 0.000 1.266 20 P CA -0.432 62.726 63.100 0.097 0.000 0.807 20 P CB 0.463 32.188 31.700 0.041 0.000 1.094 21 Y N -0.230 120.073 120.300 0.005 0.000 2.511 21 Y HA 0.227 4.919 4.550 0.236 0.000 0.332 21 Y C 1.242 177.146 175.900 0.007 0.000 1.177 21 Y CA -1.117 56.987 58.100 0.007 0.000 1.422 21 Y CB -0.326 38.139 38.460 0.007 0.000 1.271 21 Y HN 0.367 nan 8.280 nan 0.000 0.550 22 A N 6.517 129.414 122.820 0.127 0.000 2.922 22 A HA 0.223 4.684 4.320 0.236 0.000 0.298 22 A C 0.635 178.257 177.584 0.063 0.000 1.588 22 A CA -0.411 51.670 52.037 0.074 0.000 1.288 22 A CB -0.975 18.049 19.000 0.040 0.000 1.130 22 A HN 0.697 nan 8.150 nan 0.000 0.557 31 R N -0.524 120.102 120.500 0.210 0.000 2.356 31 R HA 0.235 4.717 4.340 0.236 0.000 0.234 31 R C -0.310 176.116 176.300 0.210 0.000 0.929 31 R CA 0.131 56.332 56.100 0.169 0.000 1.084 31 R CB 0.132 30.516 30.300 0.140 0.000 1.105 31 R HN 0.032 nan 8.270 nan 0.000 0.515 32 F N 1.105 121.096 119.950 0.069 0.000 2.496 32 F HA 0.540 5.207 4.527 0.234 0.000 0.341 32 F C -0.229 175.593 175.800 0.037 0.000 1.134 32 F CA -0.889 57.117 58.000 0.011 0.000 0.968 32 F CB 1.739 40.735 39.000 -0.006 0.000 1.205 32 F HN 0.061 nan 8.300 nan 0.000 0.436 33 G N 4.634 113.202 108.800 -0.386 0.000 2.356 33 G HA2 0.375 4.477 3.960 0.236 0.000 0.298 33 G HA3 0.375 4.477 3.960 0.236 0.000 0.298 33 G C -1.930 172.775 174.900 -0.325 0.000 1.145 33 G CA -0.197 44.773 45.100 -0.216 0.000 0.850 33 G HN 0.553 nan 8.290 nan 0.000 0.487 34 Y N 0.464 120.747 120.300 -0.029 0.000 2.409 34 Y HA 0.555 5.247 4.550 0.237 0.000 0.339 34 Y C 0.461 176.366 175.900 0.009 0.000 1.033 34 Y CA -0.510 57.623 58.100 0.056 0.000 1.094 34 Y CB 2.541 41.185 38.460 0.306 0.000 1.210 34 Y HN 0.706 nan 8.280 nan 0.000 0.456 35 A N 4.420 127.371 122.820 0.217 0.000 2.267 35 A HA 0.627 5.088 4.320 0.236 0.000 0.315 35 A C -1.176 176.527 177.584 0.199 0.000 1.297 35 A CA -0.547 51.568 52.037 0.130 0.000 0.865 35 A CB -0.260 18.765 19.000 0.042 0.000 1.165 35 A HN 0.570 nan 8.150 nan 0.000 0.513 36 I N 2.756 123.398 120.570 0.120 0.000 2.371 36 I HA 0.230 4.542 4.170 0.236 0.000 0.290 36 I C 0.005 176.141 176.117 0.032 0.000 1.028 36 I CA -0.020 61.321 61.300 0.068 0.000 1.345 36 I CB 1.521 39.491 38.000 -0.050 0.000 1.407 36 I HN 0.332 nan 8.210 nan 0.000 0.501 37 V N 5.787 125.707 119.914 0.010 0.000 2.347 37 V HA 0.798 5.060 4.120 0.236 0.000 0.280 37 V C 0.403 176.448 176.094 -0.081 0.000 1.021 37 V CA -0.582 61.703 62.300 -0.025 0.000 0.847 37 V CB 0.662 32.441 31.823 -0.074 0.000 0.990 37 V HN 1.022 nan 8.190 nan 0.000 0.444 38 G N 4.958 113.743 108.800 -0.025 0.000 3.251 38 G HA2 -0.135 3.967 3.960 0.236 0.000 0.680 38 G HA3 -0.135 3.967 3.960 0.236 0.000 0.680 38 G C -0.741 174.129 174.900 -0.050 0.000 1.129 38 G CA -0.888 44.197 45.100 -0.026 0.000 0.994 38 G HN 0.692 nan 8.290 nan 0.000 0.450 39 L N 2.924 124.130 121.223 -0.028 0.000 2.512 39 L HA 0.497 4.978 4.340 0.236 0.000 0.247 39 L C 1.385 178.248 176.870 -0.012 0.000 1.204 39 L CA 0.239 55.053 54.840 -0.044 0.000 1.153 39 L CB -0.082 41.953 42.059 -0.041 0.000 1.415 39 L HN 0.678 nan 8.230 nan 0.000 0.406 40 G N 0.023 108.822 108.800 -0.002 0.000 2.795 40 G HA2 0.219 4.321 3.960 0.236 0.000 0.267 40 G HA3 0.219 4.321 3.960 0.236 0.000 0.267 40 G C 0.588 175.519 174.900 0.052 0.000 1.362 40 G CA -0.430 44.699 45.100 0.048 0.000 1.048 40 G HN 0.327 nan 8.290 nan 0.000 0.547 41 K N -1.620 118.841 120.400 0.102 0.000 2.020 41 K HA -0.216 4.246 4.320 0.236 0.000 0.212 41 K C 2.077 178.745 176.600 0.114 0.000 1.050 41 K CA 1.822 58.174 56.287 0.110 0.000 0.929 41 K CB -0.420 32.168 32.500 0.146 0.000 0.714 41 K HN 0.429 nan 8.250 nan 0.000 0.443 42 Y N 0.584 120.884 120.300 -0.001 0.000 2.163 42 Y HA -0.125 4.557 4.550 0.220 0.000 0.288 42 Y C 2.026 177.831 175.900 -0.159 0.000 1.136 42 Y CA 1.271 59.330 58.100 -0.067 0.000 1.147 42 Y CB -0.721 37.735 38.460 -0.007 0.000 0.987 42 Y HN 0.184 nan 8.280 nan 0.000 0.509 43 A N -0.378 122.310 122.820 -0.220 0.000 1.902 43 A HA -0.156 4.306 4.320 0.236 0.000 0.217 43 A C 2.067 179.471 177.584 -0.300 0.000 1.181 43 A CA 1.862 53.689 52.037 -0.349 0.000 0.623 43 A CB -1.007 17.845 19.000 -0.247 0.000 0.818 43 A HN 0.416 nan 8.150 nan 0.000 0.443 44 L N 0.203 121.320 121.223 -0.178 0.000 2.109 44 L HA -0.056 4.426 4.340 0.236 0.000 0.207 44 L C 1.880 178.690 176.870 -0.100 0.000 1.086 44 L CA 1.513 56.286 54.840 -0.112 0.000 0.760 44 L CB -0.989 41.050 42.059 -0.034 0.000 0.910 44 L HN 0.380 nan 8.230 nan 0.000 0.437 45 N N -1.524 117.091 118.700 -0.142 0.000 2.402 45 N HA -0.030 4.851 4.740 0.236 0.000 0.174 45 N C 1.598 176.921 175.510 -0.312 0.000 1.027 45 N CA 0.559 53.526 53.050 -0.138 0.000 0.891 45 N CB 0.278 38.735 38.487 -0.051 0.000 1.016 45 N HN 0.339 nan 8.380 nan 0.000 0.439 46 Q N 0.166 119.615 119.800 -0.585 0.000 2.514 46 Q HA 0.231 4.713 4.340 0.236 0.000 0.208 46 Q C 2.114 177.553 176.000 -0.936 0.000 0.938 46 Q CA 0.169 55.355 55.803 -1.028 0.000 0.892 46 Q CB -0.182 27.652 28.738 -1.507 0.000 1.050 46 Q HN 0.129 nan 8.270 nan 0.000 0.595 47 I N 1.443 121.506 120.570 -0.845 0.000 2.090 47 I HA -0.203 4.109 4.170 0.236 0.000 0.236 47 I C 2.356 178.357 176.117 -0.193 0.000 1.064 47 I CA 0.964 61.963 61.300 -0.502 0.000 1.324 47 I CB -1.309 36.388 38.000 -0.504 0.000 1.044 47 I HN 0.129 nan 8.210 nan 0.000 0.399 48 L N 0.964 122.078 121.223 -0.183 0.000 2.021 48 L HA -0.166 4.316 4.340 0.236 0.000 0.215 48 L C -0.111 176.829 176.870 0.117 0.000 1.074 48 L CA 2.491 57.250 54.840 -0.135 0.000 0.760 48 L CB -2.636 38.992 42.059 -0.718 0.000 0.889 48 L HN 0.145 nan 8.230 nan 0.000 0.433 49 P HA -0.081 nan 4.420 nan 0.000 0.220 49 P C 1.584 178.948 177.300 0.108 0.000 1.148 49 P CA 1.441 64.646 63.100 0.176 0.000 0.803 49 P CB -0.173 31.561 31.700 0.057 0.000 0.782 50 G N -1.409 107.384 108.800 -0.011 0.000 2.448 50 G HA2 -0.248 3.854 3.960 0.236 0.000 0.219 50 G HA3 -0.248 3.854 3.960 0.236 0.000 0.219 50 G C 1.176 176.060 174.900 -0.026 0.000 1.127 50 G CA 0.222 45.305 45.100 -0.028 0.000 0.766 50 G HN 0.170 nan 8.290 nan 0.000 0.552 51 F N 1.836 121.794 119.950 0.013 0.000 2.126 51 F HA -0.068 4.598 4.527 0.231 0.000 0.299 51 F C 3.039 178.878 175.800 0.065 0.000 1.096 51 F CA 0.999 59.022 58.000 0.038 0.000 1.255 51 F CB -0.361 38.661 39.000 0.036 0.000 0.997 51 F HN 0.237 nan 8.300 nan 0.000 0.479 52 A N 0.060 123.031 122.820 0.253 0.000 2.009 52 A HA -0.232 4.229 4.320 0.236 0.000 0.222 52 A C 2.384 180.035 177.584 0.112 0.000 1.175 52 A CA 2.042 54.179 52.037 0.165 0.000 0.651 52 A CB -1.531 17.548 19.000 0.131 0.000 0.815 52 A HN 0.436 nan 8.150 nan 0.000 0.459 53 G N -2.371 106.484 108.800 0.091 0.000 3.126 53 G HA2 0.289 4.391 3.960 0.236 0.000 0.224 53 G HA3 0.289 4.391 3.960 0.236 0.000 0.224 53 G C 0.418 175.339 174.900 0.035 0.000 1.142 53 G CA 0.330 45.466 45.100 0.060 0.000 0.759 53 G HN 0.461 nan 8.290 nan 0.000 0.550 54 C N -0.386 118.939 119.300 0.042 0.000 2.649 54 C HA 0.286 4.888 4.460 0.236 0.000 0.377 54 C C 1.718 176.701 174.990 -0.010 0.000 1.321 54 C CA 0.102 59.131 59.018 0.018 0.000 2.368 54 C CB 1.451 29.222 27.740 0.052 0.000 2.597 54 C HN 0.577 nan 8.230 nan 0.000 0.678 55 Q N -1.121 118.620 119.800 -0.097 0.000 2.322 55 Q HA 0.106 4.588 4.340 0.236 0.000 0.250 55 Q C 0.998 176.721 176.000 -0.462 0.000 0.853 55 Q CA 0.584 56.210 55.803 -0.296 0.000 0.951 55 Q CB 0.245 28.724 28.738 -0.431 0.000 1.114 55 Q HN 0.861 nan 8.270 nan 0.000 0.523 56 H N -1.659 117.464 119.070 0.088 0.000 3.457 56 H HA 0.346 5.044 4.556 0.236 0.000 0.255 56 H C 0.153 175.614 175.328 0.222 0.000 1.082 56 H CA 0.065 56.181 56.048 0.112 0.000 1.189 56 H CB 1.104 30.888 29.762 0.038 0.000 1.511 56 H HN -0.031 nan 8.280 nan 0.000 0.527 57 S N 1.497 117.419 115.700 0.371 0.000 2.713 57 S HA 0.678 5.289 4.470 0.236 0.000 0.283 57 S C 0.426 175.368 174.600 0.569 0.000 1.161 57 S CA -0.786 57.758 58.200 0.574 0.000 0.999 57 S CB 2.102 65.690 63.200 0.646 0.000 1.039 57 S HN 0.478 nan 8.310 nan 0.000 0.548 58 R N -0.639 120.270 120.500 0.681 0.000 2.709 58 R HA 0.419 4.901 4.340 0.236 0.000 0.270 58 R C -2.022 174.277 176.300 -0.003 0.000 1.038 58 R CA -0.829 55.477 56.100 0.343 0.000 0.872 58 R CB 0.264 30.681 30.300 0.194 0.000 1.259 58 R HN 0.518 nan 8.270 nan 0.000 0.473 59 I N 2.085 122.389 120.570 -0.443 0.000 2.322 59 I HA 0.114 4.426 4.170 0.236 0.000 0.292 59 I C 0.623 176.649 176.117 -0.151 0.000 1.060 59 I CA -0.088 60.923 61.300 -0.482 0.000 1.309 59 I CB 1.397 39.007 38.000 -0.650 0.000 1.415 59 I HN 0.806 nan 8.210 nan 0.000 0.492 60 E N 4.927 125.094 120.200 -0.054 0.000 2.307 60 E HA 0.319 4.811 4.350 0.236 0.000 0.195 60 E C 0.025 176.635 176.600 0.016 0.000 0.975 60 E CA 0.265 56.657 56.400 -0.013 0.000 0.878 60 E CB 0.611 30.302 29.700 -0.014 0.000 0.845 60 E HN 0.749 nan 8.360 nan 0.000 0.488 61 A N -0.497 122.339 122.820 0.027 0.000 2.608 61 A HA 0.592 5.054 4.320 0.236 0.000 0.292 61 A C -1.661 175.970 177.584 0.079 0.000 1.066 61 A CA -0.798 51.297 52.037 0.098 0.000 0.676 61 A CB 0.674 19.803 19.000 0.215 0.000 1.277 61 A HN 0.069 nan 8.150 nan 0.000 0.413 62 L N 0.164 121.457 121.223 0.117 0.000 2.303 62 L HA 0.866 5.348 4.340 0.236 0.000 0.266 62 L C -0.948 176.013 176.870 0.152 0.000 1.011 62 L CA -1.279 53.604 54.840 0.072 0.000 0.818 62 L CB 2.078 44.141 42.059 0.006 0.000 1.326 62 L HN 0.452 nan 8.230 nan 0.000 0.435 63 V N 0.461 120.423 119.914 0.080 0.000 2.569 63 V HA 0.595 4.857 4.120 0.236 0.000 0.301 63 V C -0.560 175.463 176.094 -0.119 0.000 1.044 63 V CA -0.338 61.996 62.300 0.057 0.000 0.874 63 V CB 1.672 33.577 31.823 0.135 0.000 1.002 63 V HN 0.807 nan 8.190 nan 0.000 0.424 64 S N 2.683 118.213 115.700 -0.283 0.000 2.556 64 S HA 0.666 5.278 4.470 0.236 0.000 0.271 64 S C 0.692 174.955 174.600 -0.561 0.000 1.135 64 S CA 0.238 58.229 58.200 -0.349 0.000 0.858 64 S CB 2.054 65.170 63.200 -0.141 0.000 1.114 64 S HN 1.082 nan 8.310 nan 0.000 0.468 65 G N 2.107 110.651 108.800 -0.426 0.000 3.181 65 G HA2 0.168 4.269 3.960 0.236 0.000 0.219 65 G HA3 0.168 4.269 3.960 0.236 0.000 0.219 65 G C 0.117 174.971 174.900 -0.076 0.000 1.182 65 G CA -0.184 44.784 45.100 -0.221 0.000 0.791 65 G HN 0.577 nan 8.290 nan 0.000 0.537 66 N N 0.083 118.729 118.700 -0.090 0.000 2.581 66 N HA 0.358 5.239 4.740 0.236 0.000 0.279 66 N C 1.051 176.529 175.510 -0.052 0.000 1.124 66 N CA 0.127 53.150 53.050 -0.044 0.000 0.833 66 N CB 1.489 39.966 38.487 -0.016 0.000 1.338 66 N HN -0.068 nan 8.380 nan 0.000 0.533 67 A N 3.331 126.122 122.820 -0.049 0.000 1.873 67 A HA -0.198 4.264 4.320 0.236 0.000 0.218 67 A C 1.653 179.218 177.584 -0.032 0.000 1.193 67 A CA 1.717 53.727 52.037 -0.045 0.000 0.629 67 A CB -0.376 18.600 19.000 -0.040 0.000 0.826 67 A HN 0.690 nan 8.150 nan 0.000 0.447 68 E N -0.114 120.072 120.200 -0.022 0.000 2.065 68 E HA -0.234 4.258 4.350 0.236 0.000 0.201 68 E C 1.933 178.527 176.600 -0.011 0.000 1.016 68 E CA 1.799 58.191 56.400 -0.014 0.000 0.818 68 E CB -0.333 29.362 29.700 -0.009 0.000 0.749 68 E HN 0.613 nan 8.360 nan 0.000 0.453 69 K N 0.467 120.860 120.400 -0.011 0.000 2.000 69 K HA -0.176 4.286 4.320 0.236 0.000 0.218 69 K C 2.006 178.601 176.600 -0.007 0.000 1.053 69 K CA 1.859 58.143 56.287 -0.006 0.000 0.946 69 K CB -0.748 31.746 32.500 -0.010 0.000 0.723 69 K HN 0.151 nan 8.250 nan 0.000 0.446 70 A N 0.850 123.657 122.820 -0.022 0.000 1.892 70 A HA -0.280 4.182 4.320 0.236 0.000 0.218 70 A C 1.959 179.538 177.584 -0.009 0.000 1.188 70 A CA 2.242 54.267 52.037 -0.021 0.000 0.631 70 A CB -0.601 18.377 19.000 -0.036 0.000 0.822 70 A HN 0.411 nan 8.150 nan 0.000 0.447 71 K N -0.489 119.903 120.400 -0.014 0.000 2.000 71 K HA -0.204 4.257 4.320 0.236 0.000 0.218 71 K C 1.891 178.492 176.600 0.003 0.000 1.053 71 K CA 1.999 58.280 56.287 -0.011 0.000 0.946 71 K CB -0.585 31.906 32.500 -0.014 0.000 0.723 71 K HN 0.573 nan 8.250 nan 0.000 0.446 72 I N 0.874 121.449 120.570 0.007 0.000 2.127 72 I HA -0.307 4.005 4.170 0.236 0.000 0.241 72 I C 2.410 178.552 176.117 0.043 0.000 1.075 72 I CA 1.243 62.553 61.300 0.016 0.000 1.334 72 I CB -0.534 37.475 38.000 0.016 0.000 1.040 72 I HN -0.019 nan 8.210 nan 0.000 0.405 73 V N 1.273 121.224 119.914 0.062 0.000 2.282 73 V HA -0.352 3.910 4.120 0.236 0.000 0.249 73 V C 2.773 178.969 176.094 0.171 0.000 1.057 73 V CA 2.160 64.542 62.300 0.137 0.000 1.032 73 V CB -1.159 30.706 31.823 0.069 0.000 0.645 73 V HN 0.547 nan 8.190 nan 0.000 0.447 74 A N -0.240 122.626 122.820 0.077 0.000 1.978 74 A HA -0.147 4.315 4.320 0.236 0.000 0.220 74 A C 2.398 180.021 177.584 0.065 0.000 1.170 74 A CA 2.244 54.318 52.037 0.061 0.000 0.636 74 A CB -0.696 18.315 19.000 0.018 0.000 0.810 74 A HN 0.603 nan 8.150 nan 0.000 0.448 75 A N -0.222 122.623 122.820 0.042 0.000 1.855 75 A HA -0.144 4.318 4.320 0.236 0.000 0.215 75 A C 1.903 179.481 177.584 -0.010 0.000 1.191 75 A CA 1.495 53.539 52.037 0.011 0.000 0.613 75 A CB -0.610 18.389 19.000 -0.002 0.000 0.829 75 A HN 0.601 nan 8.150 nan 0.000 0.442 76 E N -1.236 118.952 120.200 -0.019 0.000 2.086 76 E HA -0.246 4.246 4.350 0.236 0.000 0.200 76 E C 1.479 177.886 176.600 -0.322 0.000 1.012 76 E CA 1.908 58.196 56.400 -0.187 0.000 0.812 76 E CB -0.329 29.221 29.700 -0.249 0.000 0.743 76 E HN 0.853 nan 8.360 nan 0.000 0.453 77 Y N -0.803 119.473 120.300 -0.039 0.000 2.457 77 Y HA 0.242 4.934 4.550 0.237 0.000 0.263 77 Y C 1.215 177.086 175.900 -0.048 0.000 1.164 77 Y CA 0.215 58.285 58.100 -0.050 0.000 1.274 77 Y CB 1.070 39.481 38.460 -0.083 0.000 1.097 77 Y HN 0.076 nan 8.280 nan 0.000 0.523 78 G N 1.080 109.918 108.800 0.063 0.000 2.289 78 G HA2 -0.212 3.890 3.960 0.236 0.000 0.280 78 G HA3 -0.212 3.890 3.960 0.236 0.000 0.280 78 G C -0.653 174.265 174.900 0.029 0.000 1.089 78 G CA 0.061 45.179 45.100 0.031 0.000 0.939 78 G HN 0.121 nan 8.290 nan 0.000 0.499 79 V N 0.625 120.558 119.914 0.030 0.000 2.435 79 V HA 0.399 4.661 4.120 0.236 0.000 0.290 79 V C 0.667 176.765 176.094 0.006 0.000 1.030 79 V CA -1.098 61.209 62.300 0.012 0.000 0.881 79 V CB 1.886 33.711 31.823 0.003 0.000 0.983 79 V HN 0.505 nan 8.190 nan 0.000 0.445 80 D N 7.853 128.254 120.400 0.002 0.000 2.570 80 D HA -0.022 4.760 4.640 0.236 0.000 0.243 80 D C -1.095 175.193 176.300 -0.020 0.000 1.171 80 D CA -0.929 53.066 54.000 -0.008 0.000 0.879 80 D CB 1.603 42.399 40.800 -0.008 0.000 1.143 80 D HN 0.344 nan 8.370 nan 0.000 0.511 81 P HA -0.135 nan 4.420 nan 0.000 0.229 81 P C 0.820 178.077 177.300 -0.072 0.000 1.150 81 P CA 0.732 63.807 63.100 -0.040 0.000 0.765 81 P CB 0.190 31.870 31.700 -0.033 0.000 0.783 82 R N 0.027 120.480 120.500 -0.079 0.000 2.297 82 R HA 0.118 4.600 4.340 0.236 0.000 0.197 82 R C 1.141 177.317 176.300 -0.207 0.000 0.943 82 R CA 0.380 56.406 56.100 -0.122 0.000 1.038 82 R CB 0.091 30.338 30.300 -0.089 0.000 0.957 82 R HN 0.224 nan 8.270 nan 0.000 0.484 83 K N 1.190 121.502 120.400 -0.146 0.000 3.095 83 K HA 0.287 4.749 4.320 0.236 0.000 0.220 83 K C -0.507 176.046 176.600 -0.079 0.000 1.216 83 K CA 0.017 56.224 56.287 -0.135 0.000 1.167 83 K CB 0.574 33.126 32.500 0.086 0.000 1.199 83 K HN 0.029 nan 8.250 nan 0.000 0.458 84 I N 2.030 122.454 120.570 -0.244 0.000 2.428 84 I HA 0.220 4.532 4.170 0.236 0.000 0.279 84 I C -0.643 175.377 176.117 -0.161 0.000 1.040 84 I CA -0.858 60.389 61.300 -0.089 0.000 1.171 84 I CB 0.305 38.257 38.000 -0.081 0.000 1.312 84 I HN 0.094 nan 8.210 nan 0.000 0.470 85 Y N 3.635 123.929 120.300 -0.011 0.000 2.408 85 Y HA 0.406 5.095 4.550 0.233 0.000 0.324 85 Y C 0.481 176.345 175.900 -0.060 0.000 1.302 85 Y CA -0.892 57.212 58.100 0.007 0.000 1.384 85 Y CB 0.561 39.074 38.460 0.089 0.000 1.367 85 Y HN 0.536 nan 8.280 nan 0.000 0.525 86 D N -2.159 118.311 120.400 0.116 0.000 2.689 86 D HA 0.204 4.986 4.640 0.236 0.000 0.255 86 D C -0.727 175.560 176.300 -0.022 0.000 1.113 86 D CA -0.657 53.273 54.000 -0.117 0.000 1.115 86 D CB 0.138 40.898 40.800 -0.067 0.000 1.334 86 D HN 0.365 nan 8.370 nan 0.000 0.621 87 Y N -0.690 119.701 120.300 0.151 0.000 2.477 87 Y HA 0.244 4.925 4.550 0.218 0.000 0.303 87 Y C 1.581 177.615 175.900 0.222 0.000 1.202 87 Y CA -0.079 58.145 58.100 0.206 0.000 1.282 87 Y CB -0.235 38.327 38.460 0.171 0.000 1.071 87 Y HN 0.217 nan 8.280 nan 0.000 0.510 88 S N -0.142 115.726 115.700 0.280 0.000 2.655 88 S HA -0.059 4.552 4.470 0.236 0.000 0.231 88 S C 1.513 176.240 174.600 0.212 0.000 1.044 88 S CA 0.588 58.913 58.200 0.208 0.000 0.910 88 S CB -0.264 63.017 63.200 0.135 0.000 0.833 88 S HN 0.636 nan 8.310 nan 0.000 0.581 89 N N 1.751 120.577 118.700 0.210 0.000 2.449 89 N HA 0.060 4.942 4.740 0.236 0.000 0.191 89 N C 1.057 176.738 175.510 0.285 0.000 1.161 89 N CA -0.018 53.156 53.050 0.206 0.000 0.863 89 N CB -0.594 37.996 38.487 0.170 0.000 0.980 89 N HN 0.258 nan 8.380 nan 0.000 0.458 90 F N 1.795 121.842 119.950 0.162 0.000 2.111 90 F HA -0.269 4.408 4.527 0.248 0.000 0.300 90 F C 0.847 176.639 175.800 -0.013 0.000 1.088 90 F CA 1.835 59.895 58.000 0.099 0.000 1.243 90 F CB -0.495 38.621 39.000 0.194 0.000 0.996 90 F HN 0.075 nan 8.300 nan 0.000 0.483 91 D N -0.062 120.247 120.400 -0.152 0.000 2.310 91 D HA -0.138 4.643 4.640 0.236 0.000 0.212 91 D C 1.887 178.056 176.300 -0.219 0.000 0.965 91 D CA 0.760 54.585 54.000 -0.291 0.000 0.879 91 D CB -0.220 40.523 40.800 -0.095 0.000 0.921 91 D HN 0.214 nan 8.370 nan 0.000 0.510 92 K N 1.036 121.388 120.400 -0.079 0.000 2.360 92 K HA -0.093 4.369 4.320 0.236 0.000 0.201 92 K C 2.041 178.611 176.600 -0.051 0.000 1.046 92 K CA 0.449 56.742 56.287 0.010 0.000 0.940 92 K CB -0.550 32.048 32.500 0.163 0.000 0.748 92 K HN 0.504 nan 8.250 nan 0.000 0.465 93 I N -1.884 118.508 120.570 -0.298 0.000 2.530 93 I HA -0.172 4.139 4.170 0.236 0.000 0.257 93 I C 2.085 178.055 176.117 -0.245 0.000 1.179 93 I CA 1.227 62.279 61.300 -0.413 0.000 1.440 93 I CB -0.701 36.871 38.000 -0.715 0.000 1.087 93 I HN -0.099 nan 8.210 nan 0.000 0.440 94 A N 1.878 124.572 122.820 -0.211 0.000 2.019 94 A HA -0.158 4.304 4.320 0.236 0.000 0.219 94 A C 2.370 179.901 177.584 -0.089 0.000 1.164 94 A CA 1.538 53.487 52.037 -0.147 0.000 0.644 94 A CB -0.473 18.453 19.000 -0.123 0.000 0.805 94 A HN 0.518 nan 8.150 nan 0.000 0.449 95 K N -0.405 119.960 120.400 -0.059 0.000 2.217 95 K HA -0.059 4.402 4.320 0.236 0.000 0.202 95 K C 0.028 176.616 176.600 -0.020 0.000 1.051 95 K CA 0.619 56.891 56.287 -0.026 0.000 0.952 95 K CB 0.022 32.523 32.500 0.001 0.000 0.736 95 K HN 0.363 nan 8.250 nan 0.000 0.453 96 D N 1.202 121.589 120.400 -0.023 0.000 2.316 96 D HA 0.044 4.825 4.640 0.236 0.000 0.245 96 D C -1.773 174.497 176.300 -0.049 0.000 1.171 96 D CA -2.212 51.779 54.000 -0.015 0.000 0.856 96 D CB 1.517 42.330 40.800 0.022 0.000 1.090 96 D HN -0.029 nan 8.370 nan 0.000 0.476 97 P HA 0.008 nan 4.420 nan 0.000 0.245 97 P C 0.729 177.993 177.300 -0.060 0.000 1.206 97 P CA 0.094 63.163 63.100 -0.050 0.000 0.781 97 P CB 0.636 32.316 31.700 -0.033 0.000 0.994 98 K N 0.149 120.517 120.400 -0.053 0.000 2.228 98 K HA 0.107 4.568 4.320 0.236 0.000 0.202 98 K C 1.188 177.723 176.600 -0.110 0.000 1.051 98 K CA 0.204 56.456 56.287 -0.059 0.000 0.960 98 K CB -0.305 32.178 32.500 -0.029 0.000 0.743 98 K HN 0.321 nan 8.250 nan 0.000 0.458 99 I N 3.067 123.564 120.570 -0.121 0.000 2.406 99 I HA -0.049 4.263 4.170 0.236 0.000 0.293 99 I C 0.793 176.757 176.117 -0.255 0.000 1.101 99 I CA 0.085 61.279 61.300 -0.178 0.000 1.334 99 I CB 0.520 38.425 38.000 -0.159 0.000 1.421 99 I HN 0.006 nan 8.210 nan 0.000 0.513 100 D N 5.361 125.494 120.400 -0.445 0.000 2.240 100 D HA 0.155 4.937 4.640 0.236 0.000 0.206 100 D C 0.670 176.682 176.300 -0.481 0.000 0.963 100 D CA 0.627 54.277 54.000 -0.584 0.000 0.863 100 D CB 0.720 40.777 40.800 -1.237 0.000 0.973 100 D HN 0.589 nan 8.370 nan 0.000 0.501 101 A N -0.084 122.396 122.820 -0.567 0.000 2.567 101 A HA 0.607 5.069 4.320 0.236 0.000 0.289 101 A C -1.390 176.138 177.584 -0.094 0.000 1.177 101 A CA -0.505 51.377 52.037 -0.259 0.000 0.694 101 A CB 1.748 20.602 19.000 -0.244 0.000 1.292 101 A HN -0.104 nan 8.150 nan 0.000 0.425 102 V N 0.603 120.556 119.914 0.065 0.000 2.656 102 V HA 0.450 4.712 4.120 0.236 0.000 0.307 102 V C -1.630 174.670 176.094 0.345 0.000 1.051 102 V CA -0.416 62.001 62.300 0.194 0.000 0.893 102 V CB 1.767 33.673 31.823 0.137 0.000 0.999 102 V HN 0.767 nan 8.190 nan 0.000 0.426 103 Y N 5.698 126.149 120.300 0.251 0.000 2.712 103 Y HA 0.558 5.258 4.550 0.250 0.000 0.328 103 Y C -0.115 175.825 175.900 0.065 0.000 0.995 103 Y CA -1.920 56.291 58.100 0.185 0.000 1.283 103 Y CB 0.821 39.386 38.460 0.175 0.000 1.092 103 Y HN 0.544 nan 8.280 nan 0.000 0.519 104 I N 7.222 127.971 120.570 0.300 0.000 2.436 104 I HA 0.103 4.415 4.170 0.236 0.000 0.289 104 I C 0.299 176.382 176.117 -0.057 0.000 1.083 104 I CA 0.572 61.892 61.300 0.033 0.000 1.372 104 I CB 0.463 38.438 38.000 -0.041 0.000 1.408 104 I HN 0.476 nan 8.210 nan 0.000 0.516 105 I N 7.959 128.442 120.570 -0.144 0.000 2.998 105 I HA 0.271 4.582 4.170 0.236 0.000 0.338 105 I C -0.201 175.862 176.117 -0.089 0.000 1.413 105 I CA -0.027 61.198 61.300 -0.125 0.000 0.880 105 I CB -0.074 37.777 38.000 -0.248 0.000 2.051 105 I HN 0.420 nan 8.210 nan 0.000 0.561 106 L N 2.311 123.469 121.223 -0.107 0.000 2.331 106 L HA 0.626 5.108 4.340 0.236 0.000 0.268 106 L C -2.137 174.536 176.870 -0.328 0.000 1.015 106 L CA -2.081 52.610 54.840 -0.248 0.000 0.807 106 L CB 0.937 42.745 42.059 -0.418 0.000 1.293 106 L HN -0.027 nan 8.230 nan 0.000 0.451 107 P HA 0.026 nan 4.420 nan 0.000 0.267 107 P C -0.337 176.325 177.300 -1.063 0.000 1.200 107 P CA -0.092 62.075 63.100 -1.554 0.000 0.772 107 P CB 0.449 30.969 31.700 -1.965 0.000 0.855 108 N N 1.680 119.733 118.700 -1.079 0.000 2.073 108 N HA -0.227 4.655 4.740 0.236 0.000 0.199 108 N C 1.818 176.915 175.510 -0.690 0.000 1.023 108 N CA 2.337 54.809 53.050 -0.963 0.000 0.880 108 N CB -1.395 36.904 38.487 -0.312 0.000 1.052 108 N HN 0.575 nan 8.380 nan 0.000 0.449 109 S N 0.250 115.709 115.700 -0.401 0.000 2.420 109 S HA -0.080 4.531 4.470 0.236 0.000 0.237 109 S C 1.502 176.006 174.600 -0.159 0.000 1.023 109 S CA 0.812 58.883 58.200 -0.214 0.000 0.991 109 S CB -0.228 62.887 63.200 -0.143 0.000 0.792 109 S HN 0.175 nan 8.310 nan 0.000 0.488 110 L N 1.059 122.156 121.223 -0.209 0.000 2.628 110 L HA 0.314 4.795 4.340 0.236 0.000 0.229 110 L C 1.864 178.829 176.870 0.159 0.000 1.137 110 L CA 0.409 55.236 54.840 -0.022 0.000 0.909 110 L CB -1.932 40.029 42.059 -0.163 0.000 1.137 110 L HN 0.480 nan 8.230 nan 0.000 0.470 111 H N 0.515 119.569 119.070 -0.026 0.000 2.256 111 H HA -0.127 4.567 4.556 0.230 0.000 0.299 111 H C 2.180 177.564 175.328 0.094 0.000 1.071 111 H CA 1.265 57.325 56.048 0.019 0.000 1.280 111 H CB 0.499 30.263 29.762 0.002 0.000 1.370 111 H HN 0.380 nan 8.280 nan 0.000 0.490 112 A N 1.130 124.085 122.820 0.225 0.000 1.883 112 A HA -0.239 4.223 4.320 0.236 0.000 0.217 112 A C 2.217 179.877 177.584 0.126 0.000 1.186 112 A CA 1.813 53.946 52.037 0.160 0.000 0.624 112 A CB -0.569 18.497 19.000 0.109 0.000 0.822 112 A HN 0.506 nan 8.150 nan 0.000 0.444 113 E N -1.074 119.181 120.200 0.092 0.000 2.070 113 E HA -0.215 4.276 4.350 0.236 0.000 0.197 113 E C 1.598 178.107 176.600 -0.153 0.000 1.004 113 E CA 1.592 57.964 56.400 -0.047 0.000 0.805 113 E CB -0.207 29.421 29.700 -0.120 0.000 0.744 113 E HN 0.652 nan 8.360 nan 0.000 0.451 114 F N -0.051 119.880 119.950 -0.032 0.000 2.512 114 F HA 0.104 4.786 4.527 0.259 0.000 0.296 114 F C 2.239 178.061 175.800 0.036 0.000 1.110 114 F CA 0.674 58.639 58.000 -0.059 0.000 1.446 114 F CB -0.262 38.581 39.000 -0.262 0.000 1.092 114 F HN 0.057 nan 8.300 nan 0.000 0.554 115 A N 0.446 123.366 122.820 0.167 0.000 1.897 115 A HA -0.058 4.404 4.320 0.236 0.000 0.215 115 A C 2.222 179.850 177.584 0.074 0.000 1.181 115 A CA 1.165 53.226 52.037 0.039 0.000 0.620 115 A CB -0.866 18.211 19.000 0.129 0.000 0.821 115 A HN 0.312 nan 8.150 nan 0.000 0.443 116 I N -0.633 120.070 120.570 0.221 0.000 2.127 116 I HA -0.306 4.006 4.170 0.236 0.000 0.241 116 I C 2.778 179.003 176.117 0.180 0.000 1.075 116 I CA 1.633 63.096 61.300 0.273 0.000 1.334 116 I CB -0.443 37.645 38.000 0.148 0.000 1.040 116 I HN 0.291 nan 8.210 nan 0.000 0.405 117 R N 0.814 121.377 120.500 0.104 0.000 2.091 117 R HA -0.178 4.304 4.340 0.236 0.000 0.238 117 R C 2.460 178.806 176.300 0.077 0.000 1.136 117 R CA 1.591 57.748 56.100 0.094 0.000 0.959 117 R CB -0.574 29.806 30.300 0.133 0.000 0.856 117 R HN 0.411 nan 8.270 nan 0.000 0.437 118 A N 0.655 123.543 122.820 0.113 0.000 1.902 118 A HA -0.158 4.304 4.320 0.236 0.000 0.217 118 A C 1.849 179.351 177.584 -0.137 0.000 1.181 118 A CA 1.284 53.280 52.037 -0.068 0.000 0.623 118 A CB -0.575 18.391 19.000 -0.058 0.000 0.818 118 A HN 0.213 nan 8.150 nan 0.000 0.443 119 F N 0.163 120.122 119.950 0.015 0.000 2.293 119 F HA -0.032 4.639 4.527 0.239 0.000 0.300 119 F C 2.201 177.970 175.800 -0.051 0.000 1.086 119 F CA 1.390 59.374 58.000 -0.026 0.000 1.375 119 F CB -0.182 38.816 39.000 -0.005 0.000 1.045 119 F HN 0.151 nan 8.300 nan 0.000 0.516 120 K N -0.268 120.209 120.400 0.128 0.000 2.288 120 K HA 0.042 4.504 4.320 0.236 0.000 0.201 120 K C 1.677 178.265 176.600 -0.019 0.000 1.048 120 K CA 0.935 57.248 56.287 0.044 0.000 0.956 120 K CB -0.209 32.307 32.500 0.028 0.000 0.746 120 K HN 0.164 nan 8.250 nan 0.000 0.461 121 A N 0.524 123.303 122.820 -0.068 0.000 2.415 121 A HA 0.280 4.742 4.320 0.236 0.000 0.248 121 A C 1.087 178.601 177.584 -0.117 0.000 1.299 121 A CA 0.413 52.372 52.037 -0.130 0.000 0.899 121 A CB -0.361 18.488 19.000 -0.252 0.000 0.997 121 A HN 0.345 nan 8.150 nan 0.000 0.506 122 G N 0.055 108.815 108.800 -0.067 0.000 2.203 122 G HA2 -0.263 3.839 3.960 0.236 0.000 0.263 122 G HA3 -0.263 3.839 3.960 0.236 0.000 0.263 122 G C 0.055 174.871 174.900 -0.139 0.000 1.012 122 G CA 0.738 45.791 45.100 -0.078 0.000 0.749 122 G HN 0.451 nan 8.290 nan 0.000 0.512 123 K N 0.144 120.454 120.400 -0.150 0.000 2.156 123 K HA 0.520 4.981 4.320 0.236 0.000 0.254 123 K C 0.192 176.684 176.600 -0.179 0.000 0.950 123 K CA -0.928 55.248 56.287 -0.185 0.000 0.849 123 K CB 0.948 33.339 32.500 -0.182 0.000 1.100 123 K HN 0.431 nan 8.250 nan 0.000 0.434 124 H N -0.585 118.472 119.070 -0.023 0.000 2.690 124 H HA 0.243 4.940 4.556 0.235 0.000 0.365 124 H C -0.186 175.102 175.328 -0.066 0.000 1.142 124 H CA -0.192 55.897 56.048 0.068 0.000 1.417 124 H CB 0.739 30.590 29.762 0.148 0.000 1.446 124 H HN 0.056 nan 8.280 nan 0.000 0.599 125 V N 3.158 123.106 119.914 0.056 0.000 2.487 125 V HA 0.189 4.451 4.120 0.236 0.000 0.298 125 V C -0.425 175.723 176.094 0.089 0.000 1.028 125 V CA -0.801 61.459 62.300 -0.067 0.000 0.860 125 V CB 1.483 33.025 31.823 -0.469 0.000 0.991 125 V HN 0.641 nan 8.190 nan 0.000 0.427 126 M N 6.192 125.847 119.600 0.092 0.000 2.044 126 M HA 0.563 5.185 4.480 0.236 0.000 0.333 126 M C -0.948 175.389 176.300 0.062 0.000 1.004 126 M CA 0.077 55.381 55.300 0.007 0.000 0.954 126 M CB 0.833 33.327 32.600 -0.176 0.000 1.468 126 M HN 0.764 nan 8.290 nan 0.000 0.414 127 C N 5.119 124.439 119.300 0.033 0.000 2.379 127 C HA 0.642 5.244 4.460 0.236 0.000 0.323 127 C C 0.271 175.231 174.990 -0.050 0.000 1.262 127 C CA -0.560 58.446 59.018 -0.021 0.000 1.581 127 C CB 0.984 28.661 27.740 -0.106 0.000 2.221 127 C HN 0.893 nan 8.230 nan 0.000 0.497 128 E N 2.472 122.637 120.200 -0.059 0.000 2.435 128 E HA 0.181 4.673 4.350 0.236 0.000 0.256 128 E C -0.151 176.399 176.600 -0.082 0.000 1.245 128 E CA 0.285 56.685 56.400 0.001 0.000 0.989 128 E CB 0.591 30.343 29.700 0.085 0.000 0.983 128 E HN 0.780 nan 8.360 nan 0.000 0.480 129 K N 0.825 121.176 120.400 -0.081 0.000 2.118 129 K HA 0.530 4.992 4.320 0.236 0.000 0.254 129 K C -2.322 174.316 176.600 0.063 0.000 0.961 129 K CA -1.781 54.438 56.287 -0.113 0.000 0.876 129 K CB 0.587 32.814 32.500 -0.455 0.000 1.077 129 K HN 0.152 nan 8.250 nan 0.000 0.440 130 P HA -0.066 nan 4.420 nan 0.000 0.272 130 P C 0.410 177.809 177.300 0.166 0.000 1.223 130 P CA -0.378 62.761 63.100 0.065 0.000 0.784 130 P CB 0.941 32.679 31.700 0.063 0.000 0.923 131 M N 1.718 121.393 119.600 0.126 0.000 2.089 131 M HA -0.174 4.448 4.480 0.236 0.000 0.257 131 M C 0.437 176.902 176.300 0.276 0.000 1.071 131 M CA 2.378 57.781 55.300 0.172 0.000 1.096 131 M CB -0.237 32.441 32.600 0.130 0.000 1.330 131 M HN 0.560 nan 8.290 nan 0.000 0.403 132 A N -1.711 121.208 122.820 0.164 0.000 2.515 132 A HA 0.459 4.921 4.320 0.236 0.000 0.299 132 A C 0.374 177.979 177.584 0.036 0.000 1.179 132 A CA -0.001 52.097 52.037 0.101 0.000 0.656 132 A CB 0.236 19.292 19.000 0.094 0.000 1.306 132 A HN 0.374 nan 8.150 nan 0.000 0.459 133 T N -1.953 112.605 114.554 0.007 0.000 3.069 133 T HA 0.441 4.932 4.350 0.236 0.000 0.252 133 T C 0.528 175.241 174.700 0.022 0.000 1.053 133 T CA 0.900 63.007 62.100 0.012 0.000 0.964 133 T CB -0.658 68.205 68.868 -0.008 0.000 1.005 133 T HN 1.939 nan 8.240 nan 0.000 0.532 134 S N -0.634 115.077 115.700 0.020 0.000 2.556 134 S HA 0.545 5.157 4.470 0.236 0.000 0.271 134 S C 0.712 175.314 174.600 0.003 0.000 1.135 134 S CA -0.564 57.642 58.200 0.010 0.000 0.858 134 S CB 1.700 64.901 63.200 0.002 0.000 1.114 134 S HN -0.105 nan 8.310 nan 0.000 0.468 135 V N 2.100 122.003 119.914 -0.018 0.000 2.343 135 V HA -0.075 4.186 4.120 0.236 0.000 0.247 135 V C 3.007 179.081 176.094 -0.033 0.000 1.051 135 V CA 2.468 64.743 62.300 -0.043 0.000 1.036 135 V CB -1.528 30.240 31.823 -0.093 0.000 0.654 135 V HN 1.017 nan 8.190 nan 0.000 0.451 136 A N -0.288 122.515 122.820 -0.028 0.000 1.933 136 A HA -0.248 4.214 4.320 0.236 0.000 0.218 136 A C 2.008 179.591 177.584 -0.002 0.000 1.175 136 A CA 1.968 53.993 52.037 -0.020 0.000 0.628 136 A CB -0.575 18.413 19.000 -0.020 0.000 0.814 136 A HN 0.513 nan 8.150 nan 0.000 0.444 137 D N -0.666 119.740 120.400 0.010 0.000 2.178 137 D HA -0.097 4.685 4.640 0.236 0.000 0.202 137 D C 1.964 178.291 176.300 0.046 0.000 0.974 137 D CA 1.005 55.023 54.000 0.030 0.000 0.841 137 D CB -0.464 40.358 40.800 0.037 0.000 0.953 137 D HN 0.437 nan 8.370 nan 0.000 0.478 138 C N 0.312 119.634 119.300 0.038 0.000 2.432 138 C HA -0.132 4.470 4.460 0.236 0.000 0.277 138 C C 2.682 177.694 174.990 0.036 0.000 1.249 138 C CA 0.567 59.615 59.018 0.049 0.000 1.725 138 C CB -0.722 27.037 27.740 0.031 0.000 2.028 138 C HN 0.326 nan 8.230 nan 0.000 0.477 139 Q N 1.037 120.842 119.800 0.010 0.000 2.061 139 Q HA -0.148 4.334 4.340 0.236 0.000 0.204 139 Q C 2.316 178.317 176.000 0.003 0.000 0.984 139 Q CA 1.756 57.558 55.803 -0.002 0.000 0.846 139 Q CB -0.419 28.308 28.738 -0.019 0.000 0.902 139 Q HN 0.548 nan 8.270 nan 0.000 0.421 140 R N -0.791 119.716 120.500 0.012 0.000 2.096 140 R HA -0.147 4.335 4.340 0.236 0.000 0.240 140 R C 2.453 178.772 176.300 0.031 0.000 1.139 140 R CA 1.966 58.076 56.100 0.017 0.000 0.952 140 R CB -0.372 29.944 30.300 0.027 0.000 0.854 140 R HN 0.380 nan 8.270 nan 0.000 0.436 141 M N 0.052 119.694 119.600 0.069 0.000 2.117 141 M HA -0.180 4.442 4.480 0.236 0.000 0.262 141 M C 2.249 178.563 176.300 0.024 0.000 1.065 141 M CA 1.677 57.053 55.300 0.127 0.000 1.114 141 M CB -0.258 32.453 32.600 0.184 0.000 1.361 141 M HN 0.132 nan 8.290 nan 0.000 0.408 142 I N 0.096 120.669 120.570 0.005 0.000 2.179 142 I HA -0.314 3.998 4.170 0.236 0.000 0.242 142 I C 1.883 177.923 176.117 -0.128 0.000 1.088 142 I CA 1.174 62.445 61.300 -0.047 0.000 1.357 142 I CB -0.716 37.282 38.000 -0.004 0.000 1.051 142 I HN 0.291 nan 8.210 nan 0.000 0.409 143 D N 1.308 121.654 120.400 -0.091 0.000 2.097 143 D HA -0.159 4.623 4.640 0.236 0.000 0.195 143 D C 2.272 178.472 176.300 -0.166 0.000 0.989 143 D CA 1.633 55.572 54.000 -0.102 0.000 0.827 143 D CB -0.262 40.504 40.800 -0.057 0.000 0.966 143 D HN 0.349 nan 8.370 nan 0.000 0.456 144 A N 1.219 123.934 122.820 -0.175 0.000 1.940 144 A HA -0.102 4.360 4.320 0.236 0.000 0.219 144 A C 2.330 179.579 177.584 -0.558 0.000 1.176 144 A CA 2.345 54.255 52.037 -0.212 0.000 0.631 144 A CB -0.653 18.338 19.000 -0.015 0.000 0.814 144 A HN 0.256 nan 8.150 nan 0.000 0.446 145 A N 0.012 122.244 122.820 -0.980 0.000 1.855 145 A HA -0.151 4.311 4.320 0.236 0.000 0.215 145 A C 2.103 179.383 177.584 -0.507 0.000 1.191 145 A CA 1.755 52.999 52.037 -1.322 0.000 0.613 145 A CB -0.453 17.906 19.000 -1.069 0.000 0.829 145 A HN 0.550 nan 8.150 nan 0.000 0.442 146 K N -0.092 120.126 120.400 -0.303 0.000 2.097 146 K HA -0.007 4.455 4.320 0.236 0.000 0.206 146 K C 2.251 178.775 176.600 -0.127 0.000 1.049 146 K CA 1.029 57.222 56.287 -0.157 0.000 0.933 146 K CB -0.327 32.111 32.500 -0.104 0.000 0.717 146 K HN 0.429 nan 8.250 nan 0.000 0.442 147 A N 1.693 124.429 122.820 -0.140 0.000 1.902 147 A HA -0.083 4.379 4.320 0.236 0.000 0.217 147 A C 2.297 179.834 177.584 -0.079 0.000 1.181 147 A CA 1.817 53.799 52.037 -0.092 0.000 0.623 147 A CB -0.584 18.368 19.000 -0.081 0.000 0.818 147 A HN 0.323 nan 8.150 nan 0.000 0.443 148 A N -1.316 121.441 122.820 -0.105 0.000 2.238 148 A HA 0.162 4.624 4.320 0.236 0.000 0.208 148 A C 0.878 178.428 177.584 -0.057 0.000 1.177 148 A CA 0.660 52.662 52.037 -0.057 0.000 0.804 148 A CB -0.901 18.099 19.000 -0.001 0.000 0.823 148 A HN 0.748 nan 8.150 nan 0.000 0.482 149 N N -0.712 117.944 118.700 -0.073 0.000 2.725 149 N HA -0.148 4.734 4.740 0.236 0.000 0.251 149 N C -1.032 174.470 175.510 -0.014 0.000 1.031 149 N CA 0.475 53.502 53.050 -0.040 0.000 0.720 149 N CB -0.422 38.052 38.487 -0.021 0.000 0.930 149 N HN 0.271 nan 8.380 nan 0.000 0.543 150 K N 0.920 121.314 120.400 -0.011 0.000 2.385 150 K HA 0.384 4.846 4.320 0.236 0.000 0.248 150 K C -0.265 176.484 176.600 0.248 0.000 0.955 150 K CA -0.729 55.606 56.287 0.081 0.000 0.816 150 K CB 1.319 33.842 32.500 0.038 0.000 1.250 150 K HN 0.047 nan 8.250 nan 0.000 0.434 151 K N 1.595 122.292 120.400 0.495 0.000 2.270 151 K HA 0.307 4.769 4.320 0.236 0.000 0.276 151 K C 0.043 176.883 176.600 0.401 0.000 1.023 151 K CA -0.391 56.100 56.287 0.341 0.000 0.955 151 K CB 0.666 33.305 32.500 0.232 0.000 0.975 151 K HN 0.487 nan 8.250 nan 0.000 0.471 152 L N 3.906 125.312 121.223 0.305 0.000 2.356 152 L HA 0.462 4.943 4.340 0.236 0.000 0.277 152 L C -0.980 176.033 176.870 0.238 0.000 0.996 152 L CA -0.557 54.496 54.840 0.355 0.000 0.822 152 L CB 1.385 43.654 42.059 0.349 0.000 1.256 152 L HN 0.632 nan 8.230 nan 0.000 0.413 153 M N 5.212 124.936 119.600 0.206 0.000 2.457 153 M HA 0.518 5.140 4.480 0.236 0.000 0.300 153 M C -1.537 174.847 176.300 0.139 0.000 1.141 153 M CA -0.723 54.685 55.300 0.181 0.000 0.901 153 M CB 2.121 34.812 32.600 0.152 0.000 1.687 153 M HN 0.346 nan 8.290 nan 0.000 0.449 154 I N 2.708 123.380 120.570 0.170 0.000 2.498 154 I HA 0.359 4.671 4.170 0.236 0.000 0.301 154 I C 1.010 177.136 176.117 0.015 0.000 0.984 154 I CA -0.602 60.737 61.300 0.064 0.000 1.204 154 I CB 1.150 39.199 38.000 0.082 0.000 1.362 154 I HN 0.919 nan 8.210 nan 0.000 0.471 155 G N 5.438 114.177 108.800 -0.102 0.000 3.008 155 G HA2 0.114 4.216 3.960 0.236 0.000 0.272 155 G HA3 0.114 4.216 3.960 0.236 0.000 0.272 155 G C -0.541 174.300 174.900 -0.097 0.000 0.764 155 G CA -0.071 45.016 45.100 -0.022 0.000 2.029 155 G HN 0.434 nan 8.290 nan 0.000 0.587 156 Y N 1.323 121.656 120.300 0.055 0.000 2.802 156 Y HA 0.155 4.850 4.550 0.242 0.000 0.330 156 Y C 2.091 178.009 175.900 0.030 0.000 1.193 156 Y CA -1.110 56.916 58.100 -0.122 0.000 1.427 156 Y CB 0.468 38.492 38.460 -0.727 0.000 1.357 156 Y HN 0.614 nan 8.280 nan 0.000 0.501 157 R N -1.163 119.506 120.500 0.283 0.000 2.139 157 R HA -0.192 4.290 4.340 0.236 0.000 0.243 157 R C 1.371 177.783 176.300 0.187 0.000 1.145 157 R CA 1.975 58.237 56.100 0.270 0.000 0.976 157 R CB -1.264 29.141 30.300 0.175 0.000 0.866 157 R HN 0.514 nan 8.270 nan 0.000 0.449 158 C N 0.804 120.220 119.300 0.194 0.000 2.422 158 C HA -0.028 4.574 4.460 0.236 0.000 0.286 158 C C 2.005 176.990 174.990 -0.008 0.000 1.412 158 C CA 0.549 59.653 59.018 0.143 0.000 1.786 158 C CB -1.536 26.412 27.740 0.347 0.000 1.835 158 C HN 0.562 nan 8.230 nan 0.000 0.533 159 H N -2.292 116.642 119.070 -0.227 0.000 2.547 159 H HA -0.043 4.656 4.556 0.239 0.000 0.272 159 H C 0.660 175.383 175.328 -1.008 0.000 0.989 159 H CA 0.854 56.500 56.048 -0.670 0.000 1.214 159 H CB 0.162 29.479 29.762 -0.741 0.000 1.389 159 H HN 0.589 nan 8.280 nan 0.000 0.577 160 Y N -0.352 119.952 120.300 0.006 0.000 2.682 160 Y HA 0.133 4.824 4.550 0.235 0.000 0.251 160 Y C -0.193 175.666 175.900 -0.069 0.000 1.172 160 Y CA -0.748 57.318 58.100 -0.056 0.000 1.186 160 Y CB 0.446 38.868 38.460 -0.062 0.000 1.216 160 Y HN 0.030 nan 8.280 nan 0.000 0.540 161 D N 0.979 121.367 120.400 -0.019 0.000 2.317 161 D HA 0.232 5.014 4.640 0.236 0.000 0.234 161 D C -1.985 174.296 176.300 -0.032 0.000 1.112 161 D CA -2.328 51.654 54.000 -0.031 0.000 0.840 161 D CB 1.723 42.503 40.800 -0.034 0.000 1.078 161 D HN -0.092 nan 8.370 nan 0.000 0.486 162 P HA -0.252 nan 4.420 nan 0.000 0.217 162 P C 1.610 178.905 177.300 -0.009 0.000 1.158 162 P CA 1.476 64.570 63.100 -0.010 0.000 0.887 162 P CB 0.059 31.762 31.700 0.004 0.000 0.792 163 M N -1.230 118.369 119.600 -0.002 0.000 2.082 163 M HA -0.182 4.440 4.480 0.236 0.000 0.258 163 M C 1.873 178.184 176.300 0.019 0.000 1.069 163 M CA 1.712 57.017 55.300 0.008 0.000 1.102 163 M CB -2.093 30.511 32.600 0.006 0.000 1.336 163 M HN 0.061 nan 8.290 nan 0.000 0.404 164 N N -0.107 118.604 118.700 0.019 0.000 2.166 164 N HA -0.135 4.747 4.740 0.236 0.000 0.186 164 N C 1.690 177.194 175.510 -0.010 0.000 1.019 164 N CA 0.994 54.074 53.050 0.051 0.000 0.856 164 N CB -0.051 38.461 38.487 0.041 0.000 0.993 164 N HN 0.271 nan 8.380 nan 0.000 0.426 165 R N 0.956 121.419 120.500 -0.063 0.000 2.148 165 R HA 0.070 4.551 4.340 0.236 0.000 0.223 165 R C 1.952 178.234 176.300 -0.030 0.000 1.088 165 R CA 0.503 56.554 56.100 -0.081 0.000 0.985 165 R CB -0.876 29.368 30.300 -0.092 0.000 0.880 165 R HN 0.210 nan 8.270 nan 0.000 0.451 166 A N 0.960 123.775 122.820 -0.008 0.000 1.968 166 A HA 0.071 4.532 4.320 0.236 0.000 0.217 166 A C 2.302 179.897 177.584 0.017 0.000 1.169 166 A CA 1.401 53.441 52.037 0.004 0.000 0.638 166 A CB -0.356 18.650 19.000 0.009 0.000 0.812 166 A HN 0.289 nan 8.150 nan 0.000 0.446 167 A N -0.552 122.290 122.820 0.037 0.000 1.897 167 A HA 0.047 4.509 4.320 0.236 0.000 0.215 167 A C 2.182 179.798 177.584 0.054 0.000 1.181 167 A CA 1.610 53.683 52.037 0.059 0.000 0.620 167 A CB -0.832 18.236 19.000 0.113 0.000 0.821 167 A HN 0.330 nan 8.150 nan 0.000 0.443 168 V N 0.224 120.171 119.914 0.055 0.000 2.407 168 V HA -0.258 4.004 4.120 0.236 0.000 0.248 168 V C 2.517 178.618 176.094 0.011 0.000 1.055 168 V CA 2.378 64.703 62.300 0.043 0.000 1.049 168 V CB -0.603 31.231 31.823 0.019 0.000 0.662 168 V HN 0.663 nan 8.190 nan 0.000 0.455 169 K N 0.413 120.814 120.400 0.002 0.000 1.985 169 K HA -0.220 4.242 4.320 0.236 0.000 0.210 169 K C 2.162 178.762 176.600 -0.001 0.000 1.047 169 K CA 2.143 58.428 56.287 -0.003 0.000 0.932 169 K CB -0.332 32.166 32.500 -0.004 0.000 0.716 169 K HN 0.493 nan 8.250 nan 0.000 0.439 170 L N -0.315 120.910 121.223 0.003 0.000 2.187 170 L HA -0.094 4.388 4.340 0.236 0.000 0.213 170 L C 1.927 178.794 176.870 -0.005 0.000 1.100 170 L CA 1.598 56.439 54.840 0.001 0.000 0.765 170 L CB -0.527 41.535 42.059 0.006 0.000 0.904 170 L HN 0.173 nan 8.230 nan 0.000 0.437 171 I N -0.696 119.870 120.570 -0.007 0.000 2.353 171 I HA -0.132 4.179 4.170 0.236 0.000 0.248 171 I C 2.547 178.648 176.117 -0.026 0.000 1.119 171 I CA 0.737 62.024 61.300 -0.021 0.000 1.417 171 I CB -0.152 37.831 38.000 -0.027 0.000 1.078 171 I HN 0.225 nan 8.210 nan 0.000 0.421 172 R N 1.107 121.596 120.500 -0.018 0.000 2.280 172 R HA -0.049 4.432 4.340 0.236 0.000 0.207 172 R C 1.288 177.580 176.300 -0.014 0.000 1.043 172 R CA 0.792 56.881 56.100 -0.017 0.000 1.006 172 R CB -0.199 30.095 30.300 -0.009 0.000 0.885 172 R HN 0.385 nan 8.270 nan 0.000 0.467 173 E N -0.553 119.640 120.200 -0.011 0.000 2.444 173 E HA 0.043 4.535 4.350 0.236 0.000 0.191 173 E C -0.307 176.287 176.600 -0.011 0.000 1.041 173 E CA -0.166 56.229 56.400 -0.008 0.000 0.883 173 E CB 0.046 29.744 29.700 -0.004 0.000 1.024 173 E HN 0.178 nan 8.360 nan 0.000 0.470 174 N N 1.634 120.324 118.700 -0.017 0.000 2.725 174 N HA -0.279 4.603 4.740 0.236 0.000 0.249 174 N C 0.779 176.278 175.510 -0.019 0.000 1.103 174 N CA 0.827 53.864 53.050 -0.021 0.000 0.707 174 N CB -0.934 37.542 38.487 -0.019 0.000 1.043 174 N HN 0.315 nan 8.380 nan 0.000 0.553 175 Q N -0.497 119.293 119.800 -0.016 0.000 2.297 175 Q HA 0.040 4.521 4.340 0.236 0.000 0.204 175 Q C 1.422 177.409 176.000 -0.021 0.000 0.962 175 Q CA 1.006 56.802 55.803 -0.012 0.000 0.879 175 Q CB 0.124 28.859 28.738 -0.005 0.000 0.947 175 Q HN 0.733 nan 8.270 nan 0.000 0.462 176 L N -1.063 120.143 121.223 -0.028 0.000 2.513 176 L HA 0.321 4.803 4.340 0.236 0.000 0.222 176 L C 1.086 177.931 176.870 -0.042 0.000 1.096 176 L CA 0.248 55.066 54.840 -0.037 0.000 0.857 176 L CB 0.185 42.219 42.059 -0.042 0.000 1.026 176 L HN 0.396 nan 8.230 nan 0.000 0.469 177 G N 1.081 109.858 108.800 -0.038 0.000 2.545 177 G HA2 -0.269 3.833 3.960 0.236 0.000 0.216 177 G HA3 -0.269 3.833 3.960 0.236 0.000 0.216 177 G C -0.346 174.528 174.900 -0.045 0.000 1.314 177 G CA -0.449 44.629 45.100 -0.038 0.000 0.906 177 G HN 0.131 nan 8.290 nan 0.000 0.563 178 K N 0.042 120.417 120.400 -0.043 0.000 2.401 178 K HA 0.390 4.851 4.320 0.236 0.000 0.278 178 K C 0.562 177.126 176.600 -0.061 0.000 1.018 178 K CA -0.264 55.994 56.287 -0.048 0.000 0.981 178 K CB -0.023 32.454 32.500 -0.039 0.000 0.933 178 K HN 0.430 nan 8.250 nan 0.000 0.477 179 L N 3.808 124.983 121.223 -0.080 0.000 2.290 179 L HA 0.213 4.695 4.340 0.236 0.000 0.284 179 L C 1.223 178.038 176.870 -0.093 0.000 1.078 179 L CA -0.131 54.648 54.840 -0.102 0.000 0.815 179 L CB 1.345 43.312 42.059 -0.153 0.000 1.162 179 L HN 0.998 nan 8.230 nan 0.000 0.435 180 G N 3.126 111.879 108.800 -0.079 0.000 2.728 180 G HA2 0.237 4.339 3.960 0.236 0.000 0.203 180 G HA3 0.237 4.339 3.960 0.236 0.000 0.203 180 G C -0.090 174.782 174.900 -0.047 0.000 1.073 180 G CA 0.073 45.141 45.100 -0.055 0.000 0.778 180 G HN 0.440 nan 8.290 nan 0.000 0.553 181 M N 1.413 120.976 119.600 -0.062 0.000 2.274 181 M HA 0.565 5.187 4.480 0.236 0.000 0.272 181 M C -1.935 174.310 176.300 -0.092 0.000 1.053 181 M CA -0.388 54.886 55.300 -0.044 0.000 0.978 181 M CB 2.224 34.825 32.600 0.002 0.000 1.836 181 M HN -0.170 nan 8.290 nan 0.000 0.484 182 V N 3.463 123.300 119.914 -0.128 0.000 2.513 182 V HA 0.820 5.082 4.120 0.236 0.000 0.299 182 V C -0.347 175.582 176.094 -0.275 0.000 1.035 182 V CA -0.474 61.711 62.300 -0.193 0.000 0.889 182 V CB 2.185 33.861 31.823 -0.244 0.000 0.988 182 V HN 0.862 nan 8.190 nan 0.000 0.440 183 T N 2.842 117.210 114.554 -0.310 0.000 2.841 183 T HA 0.651 5.143 4.350 0.236 0.000 0.285 183 T C -0.190 174.354 174.700 -0.260 0.000 0.991 183 T CA -0.561 61.251 62.100 -0.480 0.000 0.966 183 T CB 1.616 70.186 68.868 -0.497 0.000 0.962 183 T HN 0.935 nan 8.240 nan 0.000 0.438 184 T N 0.052 114.449 114.554 -0.261 0.000 2.907 184 T HA 0.800 5.292 4.350 0.236 0.000 0.292 184 T C -1.699 172.966 174.700 -0.058 0.000 1.043 184 T CA -0.846 61.233 62.100 -0.035 0.000 1.003 184 T CB 2.205 71.038 68.868 -0.059 0.000 1.084 184 T HN 0.359 nan 8.240 nan 0.000 0.483 185 D N 1.331 121.782 120.400 0.084 0.000 2.966 185 D HA 0.419 5.201 4.640 0.236 0.000 0.222 185 D C -1.388 174.974 176.300 0.102 0.000 1.292 185 D CA -0.442 53.579 54.000 0.035 0.000 0.907 185 D CB 2.096 42.893 40.800 -0.005 0.000 1.621 185 D HN 0.694 nan 8.370 nan 0.000 0.557 186 N N 0.367 119.140 118.700 0.121 0.000 2.397 186 N HA 0.605 5.487 4.740 0.236 0.000 0.291 186 N C -1.235 174.331 175.510 0.092 0.000 1.065 186 N CA -0.554 52.567 53.050 0.118 0.000 0.884 186 N CB 2.090 40.714 38.487 0.229 0.000 1.551 186 N HN 0.306 nan 8.380 nan 0.000 0.487 187 S N 0.722 116.456 115.700 0.057 0.000 2.643 187 S HA 0.745 5.356 4.470 0.236 0.000 0.270 187 S C -1.957 172.691 174.600 0.080 0.000 1.166 187 S CA -0.879 57.364 58.200 0.071 0.000 0.815 187 S CB 2.672 65.911 63.200 0.064 0.000 1.139 187 S HN 0.350 nan 8.310 nan 0.000 0.472 188 D N -0.395 120.085 120.400 0.134 0.000 2.766 188 D HA 0.272 5.054 4.640 0.236 0.000 0.244 188 D C -1.396 175.010 176.300 0.176 0.000 1.198 188 D CA -0.386 53.691 54.000 0.129 0.000 0.739 188 D CB 2.104 42.978 40.800 0.123 0.000 1.379 188 D HN 0.493 nan 8.370 nan 0.000 0.437 189 V N 2.637 122.621 119.914 0.117 0.000 2.455 189 V HA 0.096 4.358 4.120 0.236 0.000 0.273 189 V C 1.341 177.468 176.094 0.056 0.000 1.045 189 V CA -0.069 62.296 62.300 0.108 0.000 0.976 189 V CB 1.040 32.906 31.823 0.072 0.000 0.993 189 V HN 0.582 nan 8.190 nan 0.000 0.475 190 M N 3.824 123.438 119.600 0.024 0.000 2.629 190 M HA 0.100 4.722 4.480 0.236 0.000 0.239 190 M C 1.060 177.274 176.300 -0.143 0.000 1.347 190 M CA 0.775 55.983 55.300 -0.153 0.000 1.074 190 M CB -0.404 31.985 32.600 -0.352 0.000 0.901 190 M HN 0.876 nan 8.290 nan 0.000 0.542 191 D N 1.625 121.911 120.400 -0.190 0.000 2.877 191 D HA -0.208 4.574 4.640 0.236 0.000 0.220 191 D C -0.701 175.542 176.300 -0.096 0.000 1.089 191 D CA 0.449 54.353 54.000 -0.161 0.000 0.811 191 D CB 0.383 41.070 40.800 -0.189 0.000 1.162 191 D HN 0.503 nan 8.370 nan 0.000 0.513 192 Q N 2.495 122.246 119.800 -0.082 0.000 2.354 192 Q HA 0.156 4.638 4.340 0.236 0.000 0.372 192 Q C -1.169 174.803 176.000 -0.046 0.000 0.923 192 Q CA -0.565 55.209 55.803 -0.049 0.000 1.123 192 Q CB -0.859 27.858 28.738 -0.036 0.000 1.298 192 Q HN 0.568 nan 8.270 nan 0.000 0.419 193 N N 1.378 120.044 118.700 -0.057 0.000 2.725 193 N HA -0.194 4.688 4.740 0.236 0.000 0.256 193 N C -1.418 174.060 175.510 -0.053 0.000 1.087 193 N CA 1.229 54.249 53.050 -0.050 0.000 0.690 193 N CB -1.277 37.191 38.487 -0.033 0.000 0.891 193 N HN 0.672 nan 8.380 nan 0.000 0.553 194 D N -4.500 115.856 120.400 -0.072 0.000 2.825 194 D HA 0.179 4.961 4.640 0.236 0.000 0.294 194 D C -2.074 174.175 176.300 -0.085 0.000 1.651 194 D CA -0.775 53.184 54.000 -0.067 0.000 0.847 194 D CB 0.202 40.966 40.800 -0.060 0.000 1.389 194 D HN 0.086 nan 8.370 nan 0.000 0.426 195 P HA -0.361 nan 4.420 nan 0.000 0.257 195 P C 1.448 178.686 177.300 -0.104 0.000 0.790 195 P CA 3.090 66.117 63.100 -0.121 0.000 1.099 195 P CB -0.177 31.462 31.700 -0.101 0.000 0.810 196 A N -1.685 121.091 122.820 -0.072 0.000 2.248 196 A HA -0.159 4.303 4.320 0.236 0.000 0.210 196 A C 1.947 179.515 177.584 -0.028 0.000 1.174 196 A CA 1.281 53.289 52.037 -0.048 0.000 0.750 196 A CB -0.926 18.055 19.000 -0.032 0.000 0.780 196 A HN 0.284 nan 8.150 nan 0.000 0.478 197 Q N -0.997 118.781 119.800 -0.036 0.000 2.360 197 Q HA 0.142 4.624 4.340 0.236 0.000 0.202 197 Q C 0.286 176.277 176.000 -0.014 0.000 0.915 197 Q CA 0.317 56.113 55.803 -0.013 0.000 0.943 197 Q CB 0.189 28.918 28.738 -0.015 0.000 1.064 197 Q HN 0.594 nan 8.270 nan 0.000 0.511 198 Q N -0.066 119.696 119.800 -0.063 0.000 2.372 198 Q HA 0.100 4.582 4.340 0.236 0.000 0.259 198 Q C 0.210 176.142 176.000 -0.113 0.000 0.993 198 Q CA -0.448 55.270 55.803 -0.141 0.000 0.854 198 Q CB 0.260 28.855 28.738 -0.239 0.000 1.231 198 Q HN 0.396 nan 8.270 nan 0.000 0.462 199 W N 4.571 125.849 121.300 -0.036 0.000 2.350 199 W HA -0.158 4.502 4.660 0.001 0.000 0.289 199 W C 0.459 176.966 176.519 -0.020 0.000 1.215 199 W CA 0.772 58.098 57.345 -0.031 0.000 1.236 199 W CB -0.209 29.230 29.460 -0.035 0.000 1.130 199 W HN 0.629 nan 8.180 nan 0.000 0.541 200 R N 1.027 121.022 120.500 -0.842 0.000 2.170 200 R HA -0.100 4.382 4.340 0.236 0.000 0.242 200 R C 2.099 178.270 176.300 -0.216 0.000 1.145 200 R CA 1.598 57.260 56.100 -0.730 0.000 0.984 200 R CB -0.434 29.329 30.300 -0.894 0.000 0.869 200 R HN 0.331 nan 8.270 nan 0.000 0.455 201 L N 0.498 121.606 121.223 -0.192 0.000 2.628 201 L HA 0.132 4.613 4.340 0.236 0.000 0.229 201 L C 0.042 176.903 176.870 -0.015 0.000 1.137 201 L CA -0.094 54.688 54.840 -0.096 0.000 0.909 201 L CB 0.189 42.143 42.059 -0.175 0.000 1.137 201 L HN -0.097 nan 8.230 nan 0.000 0.470 202 R N 0.702 121.223 120.500 0.035 0.000 2.246 202 R HA 0.216 4.698 4.340 0.236 0.000 0.332 202 R C 0.886 177.238 176.300 0.086 0.000 0.974 202 R CA -0.301 55.836 56.100 0.062 0.000 0.837 202 R CB 1.117 31.471 30.300 0.089 0.000 1.145 202 R HN 0.103 nan 8.270 nan 0.000 0.467 203 R N 2.296 122.825 120.500 0.049 0.000 2.134 203 R HA -0.248 4.234 4.340 0.236 0.000 0.248 203 R C 1.269 177.592 176.300 0.039 0.000 1.143 203 R CA 2.249 58.369 56.100 0.033 0.000 0.957 203 R CB 0.134 30.432 30.300 -0.002 0.000 0.867 203 R HN 0.666 nan 8.270 nan 0.000 0.441 204 E N -0.195 120.024 120.200 0.032 0.000 2.204 204 E HA -0.160 4.331 4.350 0.236 0.000 0.195 204 E C 1.875 178.490 176.600 0.026 0.000 0.990 204 E CA 1.033 57.445 56.400 0.020 0.000 0.821 204 E CB 0.097 29.804 29.700 0.012 0.000 0.750 204 E HN 0.435 nan 8.360 nan 0.000 0.477 205 L N -0.983 120.285 121.223 0.076 0.000 2.286 205 L HA 0.151 4.633 4.340 0.236 0.000 0.203 205 L C 2.281 179.240 176.870 0.148 0.000 1.068 205 L CA 0.715 55.604 54.840 0.081 0.000 0.811 205 L CB 0.009 42.179 42.059 0.185 0.000 0.989 205 L HN 0.076 nan 8.230 nan 0.000 0.467 206 A N -0.723 122.284 122.820 0.310 0.000 2.030 206 A HA 0.272 4.734 4.320 0.236 0.000 0.215 206 A C 1.898 179.596 177.584 0.190 0.000 1.164 206 A CA 0.953 53.226 52.037 0.394 0.000 0.697 206 A CB -0.309 18.910 19.000 0.364 0.000 0.827 206 A HN 0.476 nan 8.150 nan 0.000 0.457 207 G N -2.436 106.427 108.800 0.106 0.000 2.245 207 G HA2 0.142 4.244 3.960 0.236 0.000 0.264 207 G HA3 0.142 4.244 3.960 0.236 0.000 0.264 207 G C 0.955 175.891 174.900 0.060 0.000 0.985 207 G CA 0.770 45.906 45.100 0.061 0.000 0.625 207 G HN 2.040 nan 8.290 nan 0.000 0.536 208 G N -2.194 106.666 108.800 0.099 0.000 2.342 208 G HA2 0.704 4.805 3.960 0.236 0.000 0.297 208 G HA3 0.704 4.805 3.960 0.236 0.000 0.297 208 G C 0.284 175.282 174.900 0.164 0.000 1.313 208 G CA 0.827 45.988 45.100 0.102 0.000 0.830 208 G HN 1.400 nan 8.290 nan 0.000 0.506 209 G N -0.776 108.135 108.800 0.187 0.000 3.227 209 G HA2 0.499 4.601 3.960 0.236 0.000 0.171 209 G HA3 0.499 4.601 3.960 0.236 0.000 0.171 209 G C 1.862 176.714 174.900 -0.080 0.000 1.463 209 G CA 1.514 46.733 45.100 0.198 0.000 1.016 209 G HN 1.690 nan 8.290 nan 0.000 0.594 210 S N -0.331 115.048 115.700 -0.534 0.000 2.387 210 S HA -0.190 4.422 4.470 0.236 0.000 0.230 210 S C 2.377 176.805 174.600 -0.285 0.000 1.035 210 S CA 1.771 59.462 58.200 -0.849 0.000 1.014 210 S CB -0.477 62.294 63.200 -0.715 0.000 0.836 210 S HN 0.410 nan 8.310 nan 0.000 0.466 211 L N 0.954 122.094 121.223 -0.139 0.000 2.017 211 L HA 0.093 4.575 4.340 0.236 0.000 0.208 211 L C 2.512 179.294 176.870 -0.146 0.000 1.073 211 L CA 1.852 56.578 54.840 -0.190 0.000 0.745 211 L CB -0.725 41.108 42.059 -0.375 0.000 0.894 211 L HN 0.256 nan 8.230 nan 0.000 0.432 212 M N -1.086 118.499 119.600 -0.026 0.000 2.374 212 M HA -0.146 4.476 4.480 0.236 0.000 0.264 212 M C 1.635 177.959 176.300 0.040 0.000 1.067 212 M CA 1.462 56.781 55.300 0.032 0.000 1.103 212 M CB -0.947 31.738 32.600 0.142 0.000 1.402 212 M HN 0.417 nan 8.290 nan 0.000 0.444 213 D N -0.129 120.293 120.400 0.037 0.000 2.431 213 D HA 0.056 4.838 4.640 0.236 0.000 0.235 213 D C 1.669 178.033 176.300 0.108 0.000 0.980 213 D CA 0.675 54.731 54.000 0.093 0.000 0.912 213 D CB 0.573 41.476 40.800 0.171 0.000 1.056 213 D HN 0.434 nan 8.370 nan 0.000 0.494 214 I N -4.569 116.060 120.570 0.099 0.000 4.774 214 I HA 0.469 4.781 4.170 0.236 0.000 0.330 214 I C 1.864 178.152 176.117 0.284 0.000 1.287 214 I CA 0.022 61.499 61.300 0.295 0.000 1.311 214 I CB 0.271 38.418 38.000 0.245 0.000 1.315 214 I HN -0.038 nan 8.210 nan 0.000 0.459 215 G N 2.215 111.086 108.800 0.118 0.000 2.471 215 G HA2 -0.125 3.977 3.960 0.236 0.000 0.219 215 G HA3 -0.125 3.977 3.960 0.236 0.000 0.219 215 G C 1.549 176.490 174.900 0.068 0.000 1.125 215 G CA 0.758 45.960 45.100 0.170 0.000 0.775 215 G HN 0.477 nan 8.290 nan 0.000 0.548 216 I N -0.793 119.759 120.570 -0.029 0.000 2.454 216 I HA -0.155 4.156 4.170 0.236 0.000 0.254 216 I C 2.215 178.354 176.117 0.036 0.000 1.156 216 I CA 0.962 62.216 61.300 -0.076 0.000 1.433 216 I CB 0.035 37.969 38.000 -0.109 0.000 1.082 216 I HN 0.219 nan 8.210 nan 0.000 0.432 217 Y N 0.815 121.234 120.300 0.197 0.000 2.181 217 Y HA -0.148 4.541 4.550 0.231 0.000 0.288 217 Y C 2.595 178.672 175.900 0.295 0.000 1.146 217 Y CA 1.674 59.952 58.100 0.296 0.000 1.164 217 Y CB -1.169 37.479 38.460 0.314 0.000 0.982 217 Y HN 0.186 nan 8.280 nan 0.000 0.515 218 G N -0.536 108.536 108.800 0.453 0.000 2.408 218 G HA2 -0.228 3.874 3.960 0.236 0.000 0.217 218 G HA3 -0.228 3.874 3.960 0.236 0.000 0.217 218 G C 1.654 176.587 174.900 0.055 0.000 1.150 218 G CA 0.959 46.195 45.100 0.226 0.000 0.776 218 G HN 0.347 nan 8.290 nan 0.000 0.542 219 L N 0.988 122.297 121.223 0.143 0.000 2.027 219 L HA 0.029 4.510 4.340 0.236 0.000 0.206 219 L C 2.260 179.098 176.870 -0.053 0.000 1.074 219 L CA 2.170 57.031 54.840 0.035 0.000 0.745 219 L CB -0.664 41.307 42.059 -0.147 0.000 0.898 219 L HN 0.240 nan 8.230 nan 0.000 0.433 220 N N -0.279 118.391 118.700 -0.049 0.000 2.142 220 N HA -0.154 4.728 4.740 0.236 0.000 0.186 220 N C 1.806 177.131 175.510 -0.307 0.000 1.023 220 N CA 1.425 54.440 53.050 -0.058 0.000 0.852 220 N CB -0.240 38.249 38.487 0.003 0.000 0.998 220 N HN 0.527 nan 8.380 nan 0.000 0.424 221 G N -0.007 108.498 108.800 -0.491 0.000 2.446 221 G HA2 -0.224 3.878 3.960 0.236 0.000 0.217 221 G HA3 -0.224 3.878 3.960 0.236 0.000 0.217 221 G C 1.528 175.771 174.900 -1.096 0.000 1.168 221 G CA 1.465 45.823 45.100 -1.238 0.000 0.771 221 G HN 0.341 nan 8.290 nan 0.000 0.551 222 T N 0.622 114.764 114.554 -0.685 0.000 2.720 222 T HA -0.124 4.368 4.350 0.236 0.000 0.268 222 T C 2.499 176.965 174.700 -0.390 0.000 1.037 222 T CA 1.391 63.215 62.100 -0.460 0.000 1.144 222 T CB -0.150 68.615 68.868 -0.172 0.000 0.864 222 T HN 0.290 nan 8.240 nan 0.000 0.444 223 R N 0.338 120.685 120.500 -0.255 0.000 2.070 223 R HA -0.096 4.386 4.340 0.236 0.000 0.233 223 R C 2.490 178.621 176.300 -0.282 0.000 1.137 223 R CA 1.852 57.868 56.100 -0.140 0.000 0.945 223 R CB -0.521 29.835 30.300 0.092 0.000 0.845 223 R HN 0.677 nan 8.270 nan 0.000 0.430 224 Y N -0.447 119.796 120.300 -0.097 0.000 2.516 224 Y HA 0.097 4.787 4.550 0.235 0.000 0.291 224 Y C 1.632 177.422 175.900 -0.183 0.000 1.131 224 Y CA 0.326 58.371 58.100 -0.091 0.000 1.281 224 Y CB -0.592 37.895 38.460 0.044 0.000 1.013 224 Y HN -0.070 nan 8.280 nan 0.000 0.554 225 L N -0.127 120.985 121.223 -0.185 0.000 2.068 225 L HA -0.068 4.414 4.340 0.236 0.000 0.204 225 L C 2.333 179.061 176.870 -0.235 0.000 1.076 225 L CA 0.949 55.708 54.840 -0.134 0.000 0.753 225 L CB -0.435 41.482 42.059 -0.237 0.000 0.910 225 L HN 0.258 nan 8.230 nan 0.000 0.439 226 L N -0.260 120.727 121.223 -0.392 0.000 2.217 226 L HA 0.010 4.492 4.340 0.236 0.000 0.211 226 L C 1.346 177.960 176.870 -0.426 0.000 1.107 226 L CA 0.758 55.324 54.840 -0.458 0.000 0.783 226 L CB -0.658 40.944 42.059 -0.761 0.000 0.919 226 L HN 0.547 nan 8.230 nan 0.000 0.442 227 G N 1.196 109.647 108.800 -0.581 0.000 2.225 227 G HA2 -0.255 3.846 3.960 0.236 0.000 0.264 227 G HA3 -0.255 3.846 3.960 0.236 0.000 0.264 227 G C -0.011 174.433 174.900 -0.760 0.000 1.060 227 G CA 0.580 45.219 45.100 -0.768 0.000 0.833 227 G HN 0.599 nan 8.290 nan 0.000 0.498 228 E N -1.729 118.030 120.200 -0.735 0.000 2.409 228 E HA 0.603 5.095 4.350 0.236 0.000 0.280 228 E C -1.198 175.497 176.600 0.157 0.000 1.079 228 E CA -1.268 55.042 56.400 -0.150 0.000 0.840 228 E CB 0.847 30.539 29.700 -0.013 0.000 1.309 228 E HN -0.025 nan 8.360 nan 0.000 0.447 229 E N 1.155 121.525 120.200 0.283 0.000 2.250 229 E HA 0.405 4.897 4.350 0.236 0.000 0.269 229 E C -2.202 174.364 176.600 -0.057 0.000 1.018 229 E CA -2.137 54.390 56.400 0.212 0.000 0.873 229 E CB 1.105 30.903 29.700 0.163 0.000 1.134 229 E HN 0.360 nan 8.360 nan 0.000 0.403 230 P HA 0.235 nan 4.420 nan 0.000 0.284 230 P C 0.447 177.407 177.300 -0.567 0.000 1.253 230 P CA -0.139 62.391 63.100 -0.951 0.000 0.800 230 P CB 0.816 32.004 31.700 -0.854 0.000 0.961 231 I N -1.340 118.942 120.570 -0.481 0.000 4.070 231 I HA 0.426 4.737 4.170 0.236 0.000 0.328 231 I C 0.440 176.380 176.117 -0.296 0.000 1.298 231 I CA 0.161 61.251 61.300 -0.350 0.000 1.173 231 I CB 0.468 38.336 38.000 -0.220 0.000 1.051 231 I HN 0.237 nan 8.210 nan 0.000 0.409 232 E N 1.024 121.050 120.200 -0.289 0.000 2.343 232 E HA 0.650 5.142 4.350 0.236 0.000 0.278 232 E C -1.806 174.692 176.600 -0.169 0.000 0.910 232 E CA -0.638 55.648 56.400 -0.189 0.000 0.757 232 E CB 3.427 33.052 29.700 -0.125 0.000 1.218 232 E HN 0.010 nan 8.360 nan 0.000 0.435 233 V N 3.222 123.076 119.914 -0.100 0.000 3.007 233 V HA 0.651 4.912 4.120 0.236 0.000 0.311 233 V C -0.752 175.349 176.094 0.012 0.000 1.120 233 V CA -0.711 61.563 62.300 -0.044 0.000 0.980 233 V CB 2.308 34.097 31.823 -0.056 0.000 1.033 233 V HN 0.676 nan 8.190 nan 0.000 0.429 234 R N 1.504 122.041 120.500 0.061 0.000 2.651 234 R HA 0.893 5.375 4.340 0.236 0.000 0.278 234 R C -1.128 175.261 176.300 0.148 0.000 1.010 234 R CA -0.512 55.639 56.100 0.084 0.000 0.896 234 R CB 2.410 32.748 30.300 0.063 0.000 1.211 234 R HN 0.921 nan 8.270 nan 0.000 0.456 235 A N 1.598 124.514 122.820 0.160 0.000 2.609 235 A HA 0.667 5.128 4.320 0.236 0.000 0.291 235 A C -2.226 175.506 177.584 0.245 0.000 1.096 235 A CA -0.576 51.593 52.037 0.220 0.000 0.684 235 A CB 1.802 20.924 19.000 0.205 0.000 1.282 235 A HN 0.674 nan 8.150 nan 0.000 0.412 236 Y N 0.066 120.442 120.300 0.127 0.000 2.433 236 Y HA 0.684 5.377 4.550 0.238 0.000 0.337 236 Y C -0.465 175.516 175.900 0.135 0.000 1.026 236 Y CA -0.024 58.141 58.100 0.108 0.000 1.037 236 Y CB 2.146 40.648 38.460 0.070 0.000 1.245 236 Y HN 0.945 nan 8.280 nan 0.000 0.443 237 T N 5.491 119.649 114.554 -0.661 0.000 2.900 237 T HA 0.613 5.105 4.350 0.236 0.000 0.295 237 T C -2.403 171.988 174.700 -0.515 0.000 1.044 237 T CA -0.342 61.523 62.100 -0.391 0.000 0.995 237 T CB 0.981 69.778 68.868 -0.119 0.000 1.072 237 T HN 0.626 nan 8.240 nan 0.000 0.473 238 Y N 1.714 121.812 120.300 -0.337 0.000 2.519 238 Y HA 0.596 5.288 4.550 0.237 0.000 0.336 238 Y C -1.301 174.526 175.900 -0.122 0.000 1.089 238 Y CA -0.486 57.498 58.100 -0.192 0.000 1.025 238 Y CB 1.886 40.319 38.460 -0.044 0.000 1.318 238 Y HN 0.725 nan 8.280 nan 0.000 0.452 239 S N 4.041 119.287 115.700 -0.756 0.000 2.546 239 S HA 0.205 4.816 4.470 0.236 0.000 0.274 239 S C -1.800 172.410 174.600 -0.651 0.000 1.121 239 S CA -1.003 56.890 58.200 -0.512 0.000 0.887 239 S CB 1.772 64.817 63.200 -0.260 0.000 1.094 239 S HN 0.693 nan 8.310 nan 0.000 0.474 240 D N 3.122 123.403 120.400 -0.199 0.000 2.382 240 D HA 0.110 4.892 4.640 0.236 0.000 0.259 240 D C -1.235 175.051 176.300 -0.024 0.000 1.224 240 D CA -1.482 52.485 54.000 -0.055 0.000 0.894 240 D CB 1.119 41.997 40.800 0.131 0.000 1.127 240 D HN 0.149 nan 8.370 nan 0.000 0.487 241 P HA -0.088 nan 4.420 nan 0.000 0.228 241 P C 0.238 177.542 177.300 0.007 0.000 1.151 241 P CA 0.519 63.601 63.100 -0.030 0.000 0.770 241 P CB 0.423 32.105 31.700 -0.031 0.000 0.786 242 N N 0.254 118.970 118.700 0.025 0.000 2.295 242 N HA 0.039 4.921 4.740 0.236 0.000 0.221 242 N C -0.134 175.384 175.510 0.014 0.000 1.129 242 N CA 0.279 53.341 53.050 0.020 0.000 0.836 242 N CB 0.158 38.663 38.487 0.030 0.000 1.040 242 N HN 0.196 nan 8.380 nan 0.000 0.494 243 D N 0.727 121.140 120.400 0.021 0.000 2.440 243 D HA 0.079 4.860 4.640 0.236 0.000 0.239 243 D C 0.723 176.944 176.300 -0.133 0.000 1.084 243 D CA -0.246 53.732 54.000 -0.037 0.000 0.843 243 D CB 1.748 42.586 40.800 0.063 0.000 1.097 243 D HN 0.048 nan 8.370 nan 0.000 0.531 244 E N 3.108 123.214 120.200 -0.158 0.000 2.130 244 E HA -0.218 4.274 4.350 0.236 0.000 0.196 244 E C 1.542 177.984 176.600 -0.263 0.000 0.998 244 E CA 1.023 57.326 56.400 -0.162 0.000 0.806 244 E CB 0.382 30.001 29.700 -0.135 0.000 0.738 244 E HN 0.444 nan 8.360 nan 0.000 0.459 245 R N -0.582 119.629 120.500 -0.481 0.000 2.112 245 R HA -0.185 4.297 4.340 0.236 0.000 0.242 245 R C 1.789 177.724 176.300 -0.608 0.000 1.137 245 R CA 1.832 57.499 56.100 -0.722 0.000 0.944 245 R CB -0.341 29.171 30.300 -1.314 0.000 0.857 245 R HN 0.214 nan 8.270 nan 0.000 0.435 246 F N -0.439 119.493 119.950 -0.030 0.000 2.692 246 F HA 0.109 4.777 4.527 0.236 0.000 0.303 246 F C 1.747 177.527 175.800 -0.035 0.000 1.114 246 F CA -0.407 57.583 58.000 -0.017 0.000 1.361 246 F CB -0.283 38.711 39.000 -0.010 0.000 1.063 246 F HN -0.234 nan 8.300 nan 0.000 0.550 247 V N 0.044 119.976 119.914 0.029 0.000 2.568 247 V HA -0.260 4.002 4.120 0.236 0.000 0.253 247 V C 2.036 178.139 176.094 0.015 0.000 1.072 247 V CA 2.062 64.370 62.300 0.012 0.000 1.084 247 V CB -0.355 31.454 31.823 -0.024 0.000 0.676 247 V HN 0.415 nan 8.190 nan 0.000 0.469 248 E N -0.791 119.423 120.200 0.023 0.000 2.228 248 E HA 0.117 4.609 4.350 0.236 0.000 0.197 248 E C 0.533 177.149 176.600 0.027 0.000 0.909 248 E CA 0.566 56.975 56.400 0.015 0.000 0.911 248 E CB 1.032 30.736 29.700 0.007 0.000 0.887 248 E HN 0.546 nan 8.360 nan 0.000 0.481 249 V N 0.532 120.496 119.914 0.083 0.000 2.919 249 V HA 0.348 4.609 4.120 0.236 0.000 0.316 249 V C -0.139 176.061 176.094 0.177 0.000 1.077 249 V CA -1.139 61.224 62.300 0.104 0.000 0.977 249 V CB 1.807 33.720 31.823 0.151 0.000 1.039 249 V HN 0.085 nan 8.190 nan 0.000 0.441 250 E N 1.655 121.919 120.200 0.107 0.000 2.392 250 E HA 0.131 4.622 4.350 0.236 0.000 0.259 250 E C -0.318 176.297 176.600 0.026 0.000 1.108 250 E CA 0.304 56.734 56.400 0.049 0.000 0.916 250 E CB 1.711 31.425 29.700 0.023 0.000 0.989 250 E HN 0.895 nan 8.360 nan 0.000 0.432 251 D N 1.948 122.169 120.400 -0.298 0.000 2.628 251 D HA 0.035 4.817 4.640 0.236 0.000 0.258 251 D C -0.197 175.934 176.300 -0.281 0.000 1.165 251 D CA 0.512 54.149 54.000 -0.606 0.000 0.991 251 D CB 0.400 40.133 40.800 -1.779 0.000 1.104 251 D HN 0.334 nan 8.370 nan 0.000 0.438 252 R N 0.105 120.479 120.500 -0.211 0.000 2.393 252 R HA 0.633 5.115 4.340 0.236 0.000 0.310 252 R C -0.890 175.423 176.300 0.021 0.000 0.968 252 R CA -0.470 55.600 56.100 -0.049 0.000 0.867 252 R CB 2.216 32.522 30.300 0.010 0.000 1.124 252 R HN 0.264 nan 8.270 nan 0.000 0.450 253 I N 3.570 124.200 120.570 0.099 0.000 2.619 253 I HA 0.480 4.792 4.170 0.236 0.000 0.292 253 I C -1.393 174.891 176.117 0.279 0.000 1.100 253 I CA -0.826 60.580 61.300 0.177 0.000 1.043 253 I CB 1.486 39.604 38.000 0.196 0.000 1.239 253 I HN 0.584 nan 8.210 nan 0.000 0.420 254 I N 6.964 127.690 120.570 0.260 0.000 2.433 254 I HA 0.448 4.759 4.170 0.236 0.000 0.292 254 I C -1.498 174.770 176.117 0.251 0.000 1.001 254 I CA -0.426 60.954 61.300 0.134 0.000 1.119 254 I CB 1.543 39.602 38.000 0.098 0.000 1.289 254 I HN 0.618 nan 8.210 nan 0.000 0.438 255 W N 6.281 127.611 121.300 0.049 0.000 2.883 255 W HA 0.619 5.420 4.660 0.236 0.000 0.335 255 W C -1.472 175.071 176.519 0.040 0.000 1.083 255 W CA -0.767 56.595 57.345 0.027 0.000 1.233 255 W CB 0.790 30.237 29.460 -0.022 0.000 1.412 255 W HN 0.333 nan 8.180 nan 0.000 0.490 256 Q N 4.929 124.820 119.800 0.151 0.000 2.333 256 Q HA 0.569 5.051 4.340 0.236 0.000 0.267 256 Q C -1.352 174.714 176.000 0.111 0.000 1.012 256 Q CA -0.421 55.433 55.803 0.085 0.000 0.824 256 Q CB 1.804 30.569 28.738 0.044 0.000 1.290 256 Q HN 0.936 nan 8.270 nan 0.000 0.449 257 M N 2.456 122.118 119.600 0.103 0.000 2.690 257 M HA 0.604 5.226 4.480 0.236 0.000 0.302 257 M C -0.517 175.772 176.300 -0.018 0.000 1.234 257 M CA -0.897 54.401 55.300 -0.003 0.000 0.853 257 M CB 2.943 35.504 32.600 -0.065 0.000 1.748 257 M HN 0.524 nan 8.290 nan 0.000 0.469 258 R N 0.488 120.873 120.500 -0.191 0.000 2.744 258 R HA 0.754 5.236 4.340 0.236 0.000 0.279 258 R C -2.043 174.073 176.300 -0.306 0.000 0.977 258 R CA -0.360 55.694 56.100 -0.076 0.000 0.906 258 R CB 1.745 32.014 30.300 -0.052 0.000 1.197 258 R HN 0.526 nan 8.270 nan 0.000 0.463 259 F N 1.181 121.097 119.950 -0.057 0.000 2.594 259 F HA 0.468 5.136 4.527 0.235 0.000 0.335 259 F C 1.585 177.350 175.800 -0.058 0.000 1.058 259 F CA -1.007 56.953 58.000 -0.067 0.000 0.981 259 F CB 1.250 40.203 39.000 -0.078 0.000 1.289 259 F HN 0.461 nan 8.300 nan 0.000 0.490 260 R N 0.117 120.684 120.500 0.112 0.000 2.285 260 R HA -0.094 4.387 4.340 0.236 0.000 0.213 260 R C 1.535 177.865 176.300 0.050 0.000 1.068 260 R CA 1.445 57.573 56.100 0.047 0.000 1.004 260 R CB -0.121 30.195 30.300 0.027 0.000 0.873 260 R HN 0.742 nan 8.270 nan 0.000 0.467 261 S N -1.919 113.825 115.700 0.073 0.000 2.558 261 S HA 0.134 4.746 4.470 0.236 0.000 0.217 261 S C 1.260 175.874 174.600 0.024 0.000 0.975 261 S CA 0.504 58.721 58.200 0.028 0.000 0.912 261 S CB 0.745 63.942 63.200 -0.005 0.000 0.776 261 S HN 0.493 nan 8.310 nan 0.000 0.526 262 G N 0.609 109.441 108.800 0.054 0.000 2.195 262 G HA2 -0.062 4.040 3.960 0.236 0.000 0.224 262 G HA3 -0.062 4.040 3.960 0.236 0.000 0.224 262 G C 0.306 175.235 174.900 0.050 0.000 0.990 262 G CA -0.121 45.003 45.100 0.040 0.000 0.639 262 G HN 1.224 nan 8.290 nan 0.000 0.514 263 A N 0.026 122.879 122.820 0.055 0.000 2.425 263 A HA 0.751 5.213 4.320 0.236 0.000 0.242 263 A C 0.359 178.033 177.584 0.151 0.000 1.077 263 A CA 0.525 52.573 52.037 0.018 0.000 0.781 263 A CB 0.367 19.276 19.000 -0.152 0.000 1.020 263 A HN 1.001 nan 8.150 nan 0.000 0.494 264 L N 0.602 121.883 121.223 0.096 0.000 2.327 264 L HA 0.727 5.208 4.340 0.236 0.000 0.258 264 L C 0.110 177.056 176.870 0.127 0.000 1.024 264 L CA -0.550 54.386 54.840 0.158 0.000 0.825 264 L CB 2.542 44.655 42.059 0.091 0.000 1.386 264 L HN 0.915 nan 8.230 nan 0.000 0.417 265 S N -0.977 114.824 115.700 0.169 0.000 2.550 265 S HA 0.738 5.350 4.470 0.236 0.000 0.270 265 S C -1.374 173.274 174.600 0.080 0.000 1.145 265 S CA -0.894 57.354 58.200 0.081 0.000 0.852 265 S CB 1.865 65.124 63.200 0.098 0.000 1.119 265 S HN 0.811 nan 8.310 nan 0.000 0.465 266 H N -1.187 117.798 119.070 -0.141 0.000 2.856 266 H HA 0.880 5.578 4.556 0.236 0.000 0.355 266 H C -0.229 174.854 175.328 -0.409 0.000 1.079 266 H CA -0.810 55.084 56.048 -0.256 0.000 1.240 266 H CB 1.403 31.058 29.762 -0.178 0.000 1.701 266 H HN 1.040 nan 8.280 nan 0.000 0.527 267 G N 0.537 108.881 108.800 -0.760 0.000 2.682 267 G HA2 0.770 4.872 3.960 0.236 0.000 0.290 267 G HA3 0.770 4.872 3.960 0.236 0.000 0.290 267 G C -1.730 172.335 174.900 -1.392 0.000 1.425 267 G CA -0.651 43.854 45.100 -0.993 0.000 0.807 267 G HN 1.063 nan 8.290 nan 0.000 0.482 268 A N -0.477 121.779 122.820 -0.939 0.000 2.612 268 A HA 0.919 5.381 4.320 0.236 0.000 0.293 268 A C -0.367 177.201 177.584 -0.027 0.000 1.075 268 A CA 0.115 51.849 52.037 -0.506 0.000 0.680 268 A CB 1.408 20.286 19.000 -0.203 0.000 1.279 268 A HN 2.121 nan 8.150 nan 0.000 0.411 269 S N -0.100 115.733 115.700 0.222 0.000 2.568 269 S HA 0.896 5.508 4.470 0.236 0.000 0.293 269 S C -0.462 174.169 174.600 0.051 0.000 1.089 269 S CA -0.356 57.948 58.200 0.172 0.000 0.945 269 S CB 1.728 65.050 63.200 0.203 0.000 1.077 269 S HN 1.870 nan 8.310 nan 0.000 0.485 270 S N 0.220 115.924 115.700 0.006 0.000 2.546 270 S HA 0.630 5.241 4.470 0.236 0.000 0.274 270 S C -1.445 173.190 174.600 0.057 0.000 1.121 270 S CA -0.484 57.716 58.200 -0.000 0.000 0.887 270 S CB 1.058 64.280 63.200 0.037 0.000 1.094 270 S HN 0.713 nan 8.310 nan 0.000 0.474 271 Y N 2.080 122.385 120.300 0.009 0.000 2.481 271 Y HA 0.293 4.988 4.550 0.241 0.000 0.247 271 Y C 1.943 177.947 175.900 0.175 0.000 1.151 271 Y CA 0.180 58.343 58.100 0.104 0.000 1.238 271 Y CB 0.589 39.178 38.460 0.215 0.000 1.179 271 Y HN 0.726 nan 8.280 nan 0.000 0.524 272 S N -1.664 114.185 115.700 0.248 0.000 2.730 272 S HA 0.225 4.837 4.470 0.236 0.000 0.244 272 S C 0.348 175.035 174.600 0.145 0.000 1.022 272 S CA -0.001 58.339 58.200 0.234 0.000 1.014 272 S CB -0.348 62.987 63.200 0.225 0.000 0.963 272 S HN 0.154 nan 8.310 nan 0.000 0.540 273 T N -1.015 113.612 114.554 0.123 0.000 2.907 273 T HA 0.595 5.087 4.350 0.236 0.000 0.292 273 T C -0.116 174.630 174.700 0.077 0.000 1.043 273 T CA -0.513 61.638 62.100 0.085 0.000 1.003 273 T CB 1.232 70.138 68.868 0.063 0.000 1.084 273 T HN 0.032 nan 8.240 nan 0.000 0.483 274 T N 2.889 117.476 114.554 0.056 0.000 2.855 274 T HA 0.189 4.680 4.350 0.236 0.000 0.322 274 T C 0.490 175.209 174.700 0.033 0.000 1.088 274 T CA -0.021 62.105 62.100 0.043 0.000 1.104 274 T CB -0.105 68.782 68.868 0.032 0.000 0.996 274 T HN 0.875 nan 8.240 nan 0.000 0.549 275 T N 3.588 118.156 114.554 0.022 0.000 2.777 275 T HA 0.152 4.643 4.350 0.236 0.000 0.273 275 T C 0.146 174.837 174.700 -0.014 0.000 1.016 275 T CA 0.275 62.375 62.100 -0.001 0.000 1.156 275 T CB -0.271 68.589 68.868 -0.013 0.000 1.019 275 T HN 0.662 nan 8.240 nan 0.000 0.503 276 T N 2.451 116.989 114.554 -0.027 0.000 3.172 276 T HA 0.478 4.970 4.350 0.236 0.000 0.320 276 T C -0.588 174.072 174.700 -0.066 0.000 1.085 276 T CA -0.749 61.330 62.100 -0.036 0.000 1.052 276 T CB 1.749 70.612 68.868 -0.008 0.000 1.107 276 T HN 0.481 nan 8.240 nan 0.000 0.458 277 S N 2.693 118.325 115.700 -0.114 0.000 2.381 277 S HA 0.524 5.135 4.470 0.236 0.000 0.193 277 S C -0.866 173.588 174.600 -0.243 0.000 1.287 277 S CA -0.705 57.373 58.200 -0.204 0.000 1.199 277 S CB 0.179 63.203 63.200 -0.295 0.000 1.214 277 S HN 0.675 nan 8.310 nan 0.000 0.444 278 R N 3.662 124.075 120.500 -0.145 0.000 2.502 278 R HA 0.604 5.085 4.340 0.236 0.000 0.300 278 R C -1.706 174.677 176.300 0.137 0.000 0.984 278 R CA -0.419 55.631 56.100 -0.084 0.000 0.882 278 R CB 0.620 30.901 30.300 -0.031 0.000 1.180 278 R HN 0.361 nan 8.270 nan 0.000 0.444 279 F N 0.841 120.760 119.950 -0.052 0.000 2.507 279 F HA 0.607 5.275 4.527 0.235 0.000 0.327 279 F C 0.273 176.026 175.800 -0.078 0.000 1.068 279 F CA -1.215 56.743 58.000 -0.071 0.000 0.965 279 F CB 2.283 41.251 39.000 -0.053 0.000 1.192 279 F HN 0.371 nan 8.300 nan 0.000 0.476 280 S N 1.062 116.811 115.700 0.082 0.000 2.614 280 S HA 0.709 5.320 4.470 0.236 0.000 0.275 280 S C -1.876 172.688 174.600 -0.060 0.000 1.161 280 S CA -0.434 57.765 58.200 -0.002 0.000 0.969 280 S CB 1.097 64.274 63.200 -0.040 0.000 1.059 280 S HN 0.312 nan 8.310 nan 0.000 0.482 281 V N 5.600 125.485 119.914 -0.049 0.000 2.443 281 V HA 0.495 4.757 4.120 0.236 0.000 0.293 281 V C -0.534 175.521 176.094 -0.065 0.000 1.021 281 V CA -0.646 61.605 62.300 -0.081 0.000 0.848 281 V CB 1.618 33.391 31.823 -0.084 0.000 0.998 281 V HN 0.861 nan 8.190 nan 0.000 0.424 282 Q N 2.527 122.284 119.800 -0.072 0.000 2.271 282 Q HA 0.722 5.204 4.340 0.236 0.000 0.258 282 Q C 0.276 176.239 176.000 -0.062 0.000 0.936 282 Q CA -0.316 55.453 55.803 -0.056 0.000 0.909 282 Q CB 2.528 31.240 28.738 -0.044 0.000 1.253 282 Q HN 0.912 nan 8.270 nan 0.000 0.440 283 G N 0.709 109.476 108.800 -0.055 0.000 3.042 283 G HA2 0.284 4.386 3.960 0.236 0.000 0.278 283 G HA3 0.284 4.386 3.960 0.236 0.000 0.278 283 G C -0.357 174.515 174.900 -0.047 0.000 1.371 283 G CA -0.721 44.346 45.100 -0.055 0.000 1.009 283 G HN 0.717 nan 8.290 nan 0.000 0.523 284 D N -1.285 119.088 120.400 -0.044 0.000 2.355 284 D HA 0.046 4.827 4.640 0.236 0.000 0.218 284 D C 1.419 177.693 176.300 -0.044 0.000 1.004 284 D CA 0.721 54.697 54.000 -0.040 0.000 0.880 284 D CB 0.522 41.301 40.800 -0.034 0.000 0.911 284 D HN 0.393 nan 8.370 nan 0.000 0.528 285 K N -0.485 119.887 120.400 -0.048 0.000 2.306 285 K HA 0.520 4.981 4.320 0.236 0.000 0.200 285 K C 0.567 177.124 176.600 -0.073 0.000 1.083 285 K CA 0.653 56.906 56.287 -0.057 0.000 0.959 285 K CB 0.802 33.275 32.500 -0.046 0.000 0.994 285 K HN 0.153 nan 8.250 nan 0.000 0.492 286 A N 0.441 123.224 122.820 -0.061 0.000 2.568 286 A HA 0.618 5.080 4.320 0.236 0.000 0.291 286 A C -1.579 175.977 177.584 -0.048 0.000 1.159 286 A CA -0.642 51.358 52.037 -0.062 0.000 0.679 286 A CB 1.483 20.447 19.000 -0.059 0.000 1.285 286 A HN -0.109 nan 8.150 nan 0.000 0.428 287 V N 0.619 120.509 119.914 -0.041 0.000 2.540 287 V HA 0.590 4.851 4.120 0.236 0.000 0.302 287 V C -0.679 175.401 176.094 -0.022 0.000 1.035 287 V CA -0.450 61.831 62.300 -0.033 0.000 0.873 287 V CB 1.336 33.141 31.823 -0.030 0.000 0.992 287 V HN 0.916 nan 8.190 nan 0.000 0.428 288 L N 5.334 126.546 121.223 -0.018 0.000 2.322 288 L HA 0.805 5.286 4.340 0.236 0.000 0.279 288 L C -0.989 175.886 176.870 0.008 0.000 1.036 288 L CA -0.214 54.625 54.840 -0.002 0.000 0.807 288 L CB 1.489 43.550 42.059 0.003 0.000 1.226 288 L HN 0.643 nan 8.230 nan 0.000 0.433 289 L N 5.603 126.835 121.223 0.014 0.000 2.404 289 L HA 0.601 5.083 4.340 0.236 0.000 0.272 289 L C -1.333 175.548 176.870 0.018 0.000 0.980 289 L CA -0.254 54.596 54.840 0.017 0.000 0.836 289 L CB 1.615 43.676 42.059 0.004 0.000 1.238 289 L HN 0.694 nan 8.230 nan 0.000 0.408 290 M N 4.794 124.411 119.600 0.028 0.000 2.114 290 M HA 0.506 5.127 4.480 0.236 0.000 0.332 290 M C -1.247 175.005 176.300 -0.080 0.000 1.014 290 M CA -0.333 54.959 55.300 -0.013 0.000 0.956 290 M CB 1.513 34.121 32.600 0.014 0.000 1.551 290 M HN 0.470 nan 8.290 nan 0.000 0.427 291 D N 4.785 125.137 120.400 -0.079 0.000 2.419 291 D HA 0.353 5.135 4.640 0.236 0.000 0.219 291 D C -2.836 173.423 176.300 -0.069 0.000 1.349 291 D CA -1.054 52.890 54.000 -0.094 0.000 0.964 291 D CB 2.053 42.816 40.800 -0.060 0.000 1.463 291 D HN 0.162 nan 8.370 nan 0.000 0.573 292 P HA 0.321 nan 4.420 nan 0.000 0.268 292 P C -0.136 177.042 177.300 -0.204 0.000 1.205 292 P CA -0.187 62.827 63.100 -0.143 0.000 0.771 292 P CB 1.327 32.961 31.700 -0.110 0.000 0.858 293 A N 2.259 124.862 122.820 -0.362 0.000 2.014 293 A HA 0.090 4.552 4.320 0.236 0.000 0.210 293 A C 1.163 178.479 177.584 -0.448 0.000 1.188 293 A CA 1.351 53.068 52.037 -0.533 0.000 0.731 293 A CB -0.440 17.806 19.000 -1.256 0.000 0.858 293 A HN 0.540 nan 8.150 nan 0.000 0.464 294 T N -2.982 111.307 114.554 -0.440 0.000 3.571 294 T HA 0.490 4.981 4.350 0.236 0.000 0.292 294 T C 0.603 175.093 174.700 -0.349 0.000 0.994 294 T CA 0.315 62.207 62.100 -0.346 0.000 0.996 294 T CB -0.057 68.530 68.868 -0.468 0.000 1.185 294 T HN 0.453 nan 8.240 nan 0.000 0.482 295 G N 0.219 108.854 108.800 -0.274 0.000 2.651 295 G HA2 0.421 4.523 3.960 0.236 0.000 0.260 295 G HA3 0.421 4.523 3.960 0.236 0.000 0.260 295 G C 0.111 174.898 174.900 -0.188 0.000 1.216 295 G CA -0.517 44.407 45.100 -0.294 0.000 0.913 295 G HN 0.252 nan 8.290 nan 0.000 0.535 296 Y N -0.891 119.198 120.300 -0.351 0.000 2.365 296 Y HA 0.101 4.790 4.550 0.230 0.000 0.293 296 Y C 2.124 177.759 175.900 -0.442 0.000 1.119 296 Y CA 0.451 58.314 58.100 -0.394 0.000 1.203 296 Y CB -0.508 37.584 38.460 -0.612 0.000 1.026 296 Y HN 0.540 nan 8.280 nan 0.000 0.549 297 Y N -1.302 119.171 120.300 0.288 0.000 2.296 297 Y HA 0.254 4.944 4.550 0.234 0.000 0.271 297 Y C 0.951 176.910 175.900 0.098 0.000 1.102 297 Y CA -0.193 58.021 58.100 0.191 0.000 1.147 297 Y CB -0.363 38.194 38.460 0.162 0.000 1.070 297 Y HN -0.293 nan 8.280 nan 0.000 0.495 298 Q N 1.872 121.814 119.800 0.237 0.000 2.339 298 Q HA 0.301 4.783 4.340 0.236 0.000 0.268 298 Q C -1.524 174.507 176.000 0.052 0.000 1.027 298 Q CA -0.463 55.411 55.803 0.118 0.000 0.759 298 Q CB 1.232 30.038 28.738 0.112 0.000 1.244 298 Q HN 0.364 nan 8.270 nan 0.000 0.464 299 N N 2.949 121.656 118.700 0.013 0.000 2.518 299 N HA 0.482 5.364 4.740 0.236 0.000 0.283 299 N C -0.509 174.995 175.510 -0.010 0.000 1.119 299 N CA -0.154 52.882 53.050 -0.024 0.000 0.983 299 N CB 1.244 39.703 38.487 -0.047 0.000 1.139 299 N HN 0.413 nan 8.380 nan 0.000 0.465 300 L N 2.431 123.641 121.223 -0.021 0.000 2.362 300 L HA 0.608 5.090 4.340 0.236 0.000 0.275 300 L C 0.029 176.893 176.870 -0.010 0.000 0.998 300 L CA -0.893 53.942 54.840 -0.008 0.000 0.820 300 L CB 1.671 43.727 42.059 -0.004 0.000 1.270 300 L HN 0.421 nan 8.230 nan 0.000 0.415 301 I N -0.438 120.134 120.570 0.003 0.000 2.569 301 I HA 0.811 5.122 4.170 0.236 0.000 0.296 301 I C -0.643 175.480 176.117 0.010 0.000 1.028 301 I CA -0.336 60.970 61.300 0.010 0.000 1.082 301 I CB 2.219 40.233 38.000 0.022 0.000 1.264 301 I HN 0.539 nan 8.210 nan 0.000 0.429 302 S N 4.062 119.768 115.700 0.010 0.000 2.548 302 S HA 0.796 5.408 4.470 0.236 0.000 0.286 302 S C -1.157 173.448 174.600 0.009 0.000 1.098 302 S CA -0.453 57.753 58.200 0.009 0.000 0.930 302 S CB 2.077 65.280 63.200 0.006 0.000 1.070 302 S HN 0.564 nan 8.310 nan 0.000 0.480 303 V N 4.000 123.919 119.914 0.009 0.000 2.540 303 V HA 0.525 4.787 4.120 0.236 0.000 0.302 303 V C -0.989 175.107 176.094 0.003 0.000 1.035 303 V CA -0.638 61.664 62.300 0.005 0.000 0.873 303 V CB 1.692 33.519 31.823 0.007 0.000 0.992 303 V HN 0.911 nan 8.190 nan 0.000 0.428 304 Q N 2.468 122.262 119.800 -0.010 0.000 2.327 304 Q HA 0.583 5.065 4.340 0.236 0.000 0.270 304 Q C -0.287 175.683 176.000 -0.051 0.000 1.022 304 Q CA -0.534 55.259 55.803 -0.017 0.000 0.773 304 Q CB 2.150 30.879 28.738 -0.015 0.000 1.251 304 Q HN 0.876 nan 8.270 nan 0.000 0.457 305 T N -0.823 113.678 114.554 -0.087 0.000 2.859 305 T HA 0.576 5.067 4.350 0.236 0.000 0.281 305 T C -2.514 172.053 174.700 -0.223 0.000 1.005 305 T CA -2.623 59.359 62.100 -0.197 0.000 1.025 305 T CB 1.094 69.745 68.868 -0.361 0.000 0.977 305 T HN 0.144 nan 8.240 nan 0.000 0.458 306 P HA 0.276 nan 4.420 nan 0.000 0.262 306 P C 1.252 178.482 177.300 -0.116 0.000 1.182 306 P CA 1.310 64.338 63.100 -0.121 0.000 0.761 306 P CB 0.199 31.844 31.700 -0.093 0.000 0.795 307 G N 1.911 110.704 108.800 -0.011 0.000 2.579 307 G HA2 -0.232 3.869 3.960 0.236 0.000 0.222 307 G HA3 -0.232 3.869 3.960 0.236 0.000 0.222 307 G C 0.314 175.329 174.900 0.191 0.000 1.201 307 G CA -0.128 45.023 45.100 0.085 0.000 0.710 307 G HN 0.679 nan 8.290 nan 0.000 0.516 308 H N 1.261 120.329 119.070 -0.004 0.000 2.581 308 H HA 0.588 5.285 4.556 0.236 0.000 0.369 308 H C 1.211 176.538 175.328 -0.003 0.000 1.351 308 H CA -0.609 55.437 56.048 -0.003 0.000 1.434 308 H CB 0.812 30.572 29.762 -0.003 0.000 1.558 308 H HN 0.680 nan 8.280 nan 0.000 0.608 309 A N 0.697 123.599 122.820 0.136 0.000 2.336 309 A HA 0.060 4.522 4.320 0.236 0.000 0.278 309 A C 0.188 177.808 177.584 0.060 0.000 1.371 309 A CA -0.374 51.704 52.037 0.069 0.000 0.842 309 A CB -0.038 18.986 19.000 0.041 0.000 1.363 309 A HN 0.780 nan 8.150 nan 0.000 0.517 310 N N -0.531 118.191 118.700 0.036 0.000 2.457 310 N HA 0.417 5.299 4.740 0.236 0.000 0.250 310 N C -1.211 174.314 175.510 0.025 0.000 0.982 310 N CA -0.185 52.881 53.050 0.026 0.000 0.941 310 N CB 0.661 39.158 38.487 0.016 0.000 1.120 310 N HN 0.443 nan 8.380 nan 0.000 0.505 311 Q N 1.102 120.919 119.800 0.028 0.000 2.256 311 Q HA 0.438 4.919 4.340 0.236 0.000 0.254 311 Q C -0.519 175.492 176.000 0.018 0.000 0.916 311 Q CA -0.220 55.599 55.803 0.025 0.000 0.932 311 Q CB 1.429 30.186 28.738 0.032 0.000 1.207 311 Q HN 0.496 nan 8.270 nan 0.000 0.426 312 S N 2.018 117.728 115.700 0.016 0.000 2.616 312 S HA 0.472 5.084 4.470 0.236 0.000 0.277 312 S C -0.416 174.193 174.600 0.014 0.000 1.234 312 S CA -0.687 57.521 58.200 0.013 0.000 1.028 312 S CB 0.718 63.925 63.200 0.012 0.000 0.988 312 S HN 0.538 nan 8.310 nan 0.000 0.522 313 M N 4.718 124.326 119.600 0.014 0.000 2.129 313 M HA 0.301 4.922 4.480 0.236 0.000 0.348 313 M C -0.152 176.157 176.300 0.014 0.000 1.116 313 M CA -0.336 54.972 55.300 0.014 0.000 1.022 313 M CB 0.426 33.035 32.600 0.015 0.000 1.599 313 M HN 1.022 nan 8.290 nan 0.000 0.449 321 A N 1.331 124.168 122.820 0.029 0.000 2.842 321 A HA 0.380 4.842 4.320 0.236 0.000 0.298 321 A C 0.602 178.204 177.584 0.029 0.000 1.293 321 A CA 0.474 52.526 52.037 0.025 0.000 0.959 321 A CB -0.916 18.099 19.000 0.025 0.000 1.119 321 A HN 0.594 nan 8.150 nan 0.000 0.564 322 N N -1.104 117.613 118.700 0.030 0.000 2.003 322 N HA -0.143 4.739 4.740 0.236 0.000 0.271 322 N C 0.390 175.903 175.510 0.006 0.000 1.166 322 N CA 0.524 53.593 53.050 0.032 0.000 0.760 322 N CB -1.200 37.336 38.487 0.080 0.000 1.607 322 N HN 0.555 nan 8.380 nan 0.000 0.588 323 N N 2.482 121.198 118.700 0.026 0.000 2.886 323 N HA -0.230 4.652 4.740 0.236 0.000 0.204 323 N C 1.301 176.795 175.510 -0.027 0.000 1.727 323 N CA 0.360 53.426 53.050 0.027 0.000 0.971 323 N CB -0.210 38.300 38.487 0.038 0.000 1.317 323 N HN 0.543 nan 8.380 nan 0.000 0.489 324 Q N 0.202 119.916 119.800 -0.143 0.000 2.077 324 Q HA -0.245 4.237 4.340 0.236 0.000 0.206 324 Q C 0.914 176.790 176.000 -0.206 0.000 0.989 324 Q CA 1.371 57.051 55.803 -0.204 0.000 0.853 324 Q CB -0.539 27.981 28.738 -0.363 0.000 0.907 324 Q HN 0.437 nan 8.270 nan 0.000 0.418 325 F N 1.854 121.818 119.950 0.024 0.000 2.102 325 F HA -0.122 4.549 4.527 0.240 0.000 0.298 325 F C 2.711 178.434 175.800 -0.129 0.000 1.105 325 F CA 1.322 59.293 58.000 -0.048 0.000 1.239 325 F CB -0.787 38.162 39.000 -0.085 0.000 0.991 325 F HN 0.043 nan 8.300 nan 0.000 0.474 326 S N 0.005 115.743 115.700 0.063 0.000 2.355 326 S HA -0.141 4.471 4.470 0.236 0.000 0.222 326 S C 2.391 176.950 174.600 -0.069 0.000 1.031 326 S CA 1.000 59.175 58.200 -0.042 0.000 0.993 326 S CB -0.807 62.396 63.200 0.004 0.000 0.859 326 S HN 0.353 nan 8.310 nan 0.000 0.453 327 A N 1.191 123.991 122.820 -0.033 0.000 1.948 327 A HA -0.247 4.214 4.320 0.236 0.000 0.220 327 A C 2.095 179.551 177.584 -0.214 0.000 1.177 327 A CA 1.894 53.912 52.037 -0.031 0.000 0.636 327 A CB -0.680 18.366 19.000 0.077 0.000 0.815 327 A HN 0.579 nan 8.150 nan 0.000 0.449 328 Q N -0.566 119.063 119.800 -0.286 0.000 2.049 328 Q HA -0.085 4.396 4.340 0.236 0.000 0.198 328 Q C 2.083 177.866 176.000 -0.362 0.000 0.971 328 Q CA 1.249 56.725 55.803 -0.545 0.000 0.833 328 Q CB -0.187 28.403 28.738 -0.247 0.000 0.896 328 Q HN 0.700 nan 8.270 nan 0.000 0.434 329 L N 0.870 121.927 121.223 -0.276 0.000 1.989 329 L HA -0.234 4.248 4.340 0.236 0.000 0.211 329 L C 2.114 178.950 176.870 -0.056 0.000 1.071 329 L CA 1.346 56.030 54.840 -0.260 0.000 0.749 329 L CB -0.470 41.285 42.059 -0.507 0.000 0.890 329 L HN 0.234 nan 8.230 nan 0.000 0.431 330 D N -1.450 118.908 120.400 -0.071 0.000 2.178 330 D HA -0.196 4.586 4.640 0.236 0.000 0.202 330 D C 1.944 178.181 176.300 -0.104 0.000 0.974 330 D CA 1.058 55.046 54.000 -0.019 0.000 0.841 330 D CB -0.132 40.701 40.800 0.056 0.000 0.953 330 D HN 0.370 nan 8.370 nan 0.000 0.478 331 H N 0.790 119.724 119.070 -0.227 0.000 2.319 331 H HA -0.154 4.544 4.556 0.235 0.000 0.297 331 H C 1.995 177.180 175.328 -0.238 0.000 1.097 331 H CA 1.493 57.403 56.048 -0.230 0.000 1.285 331 H CB -0.357 29.166 29.762 -0.399 0.000 1.368 331 H HN 0.081 nan 8.280 nan 0.000 0.495 332 L N 0.331 121.383 121.223 -0.285 0.000 2.046 332 L HA -0.004 4.478 4.340 0.236 0.000 0.208 332 L C 2.452 178.887 176.870 -0.725 0.000 1.077 332 L CA 2.084 56.705 54.840 -0.364 0.000 0.747 332 L CB -1.477 40.493 42.059 -0.147 0.000 0.896 332 L HN 0.369 nan 8.230 nan 0.000 0.432 333 A N -0.341 121.911 122.820 -0.947 0.000 1.873 333 A HA -0.260 4.202 4.320 0.236 0.000 0.218 333 A C 2.136 179.220 177.584 -0.834 0.000 1.193 333 A CA 2.077 53.180 52.037 -1.556 0.000 0.629 333 A CB -0.786 17.728 19.000 -0.811 0.000 0.826 333 A HN 0.653 nan 8.150 nan 0.000 0.447 334 E N -0.302 119.587 120.200 -0.519 0.000 2.031 334 E HA -0.138 4.354 4.350 0.236 0.000 0.193 334 E C 2.383 178.755 176.600 -0.380 0.000 0.994 334 E CA 0.955 57.111 56.400 -0.407 0.000 0.800 334 E CB -0.411 29.128 29.700 -0.268 0.000 0.752 334 E HN 0.603 nan 8.360 nan 0.000 0.447 335 A N 1.320 123.879 122.820 -0.436 0.000 1.927 335 A HA -0.222 4.240 4.320 0.236 0.000 0.220 335 A C 2.534 179.952 177.584 -0.277 0.000 1.185 335 A CA 1.782 53.605 52.037 -0.356 0.000 0.639 335 A CB -0.906 17.851 19.000 -0.405 0.000 0.820 335 A HN 0.125 nan 8.150 nan 0.000 0.451 336 V N -0.021 119.678 119.914 -0.358 0.000 2.221 336 V HA -0.251 4.011 4.120 0.236 0.000 0.240 336 V C 2.375 178.367 176.094 -0.170 0.000 1.041 336 V CA 1.959 64.095 62.300 -0.274 0.000 0.991 336 V CB -0.785 30.822 31.823 -0.359 0.000 0.634 336 V HN 0.595 nan 8.190 nan 0.000 0.450 337 I N 0.830 121.287 120.570 -0.188 0.000 2.229 337 I HA -0.352 3.960 4.170 0.236 0.000 0.250 337 I C 1.537 177.583 176.117 -0.118 0.000 1.096 337 I CA 2.177 63.399 61.300 -0.129 0.000 1.358 337 I CB -0.531 37.359 38.000 -0.183 0.000 1.047 337 I HN 0.497 nan 8.210 nan 0.000 0.422 338 N N 0.651 119.263 118.700 -0.147 0.000 2.238 338 N HA 0.130 5.011 4.740 0.236 0.000 0.222 338 N C -0.525 174.937 175.510 -0.081 0.000 1.133 338 N CA -0.097 52.888 53.050 -0.108 0.000 0.854 338 N CB 0.111 38.526 38.487 -0.120 0.000 1.041 338 N HN 0.341 nan 8.380 nan 0.000 0.510 339 N N 1.457 120.112 118.700 -0.075 0.000 2.705 339 N HA -0.157 4.725 4.740 0.236 0.000 0.255 339 N C -1.014 174.467 175.510 -0.048 0.000 1.008 339 N CA 0.708 53.730 53.050 -0.047 0.000 0.742 339 N CB -0.203 38.269 38.487 -0.025 0.000 0.906 339 N HN 0.201 nan 8.380 nan 0.000 0.541 340 K N 0.156 120.512 120.400 -0.073 0.000 2.352 340 K HA 0.585 5.046 4.320 0.236 0.000 0.240 340 K C -2.321 174.246 176.600 -0.055 0.000 1.017 340 K CA -1.683 54.568 56.287 -0.060 0.000 0.851 340 K CB 0.973 33.429 32.500 -0.074 0.000 1.261 340 K HN -0.082 nan 8.250 nan 0.000 0.451 341 P HA 0.165 nan 4.420 nan 0.000 0.284 341 P C -0.118 177.201 177.300 0.032 0.000 1.253 341 P CA -0.489 62.617 63.100 0.010 0.000 0.800 341 P CB 1.178 32.892 31.700 0.023 0.000 0.961 342 V N 4.191 124.147 119.914 0.071 0.000 3.003 342 V HA 0.114 4.376 4.120 0.236 0.000 0.305 342 V C 1.938 178.234 176.094 0.336 0.000 1.078 342 V CA -0.167 62.246 62.300 0.187 0.000 1.083 342 V CB 0.652 32.578 31.823 0.172 0.000 1.039 342 V HN 0.633 nan 8.190 nan 0.000 0.481 343 R N 2.044 122.909 120.500 0.609 0.000 2.275 343 R HA 0.157 4.638 4.340 0.236 0.000 0.199 343 R C 0.317 176.755 176.300 0.230 0.000 0.989 343 R CA 0.767 57.029 56.100 0.269 0.000 1.016 343 R CB 0.242 30.561 30.300 0.033 0.000 0.918 343 R HN 0.719 nan 8.270 nan 0.000 0.473 344 S N 2.438 118.361 115.700 0.372 0.000 2.128 344 S HA 0.292 4.904 4.470 0.236 0.000 0.157 344 S C -2.542 172.255 174.600 0.327 0.000 1.650 344 S CA -1.144 57.303 58.200 0.411 0.000 1.269 344 S CB 1.624 65.172 63.200 0.580 0.000 1.227 344 S HN 0.218 nan 8.310 nan 0.000 0.405 345 P HA 0.132 nan 4.420 nan 0.000 0.271 345 P C 1.190 178.619 177.300 0.215 0.000 1.244 345 P CA -0.073 63.151 63.100 0.207 0.000 0.793 345 P CB 0.552 32.348 31.700 0.161 0.000 0.984 346 G N 0.818 109.726 108.800 0.181 0.000 2.422 346 G HA2 -0.251 3.850 3.960 0.236 0.000 0.218 346 G HA3 -0.251 3.850 3.960 0.236 0.000 0.218 346 G C 1.260 176.255 174.900 0.157 0.000 1.146 346 G CA 0.646 45.847 45.100 0.168 0.000 0.769 346 G HN 0.462 nan 8.290 nan 0.000 0.547 347 E N 0.200 120.498 120.200 0.164 0.000 2.160 347 E HA -0.074 4.417 4.350 0.236 0.000 0.195 347 E C 2.248 178.963 176.600 0.190 0.000 0.991 347 E CA 1.226 57.742 56.400 0.194 0.000 0.810 347 E CB -0.109 29.746 29.700 0.259 0.000 0.742 347 E HN 0.531 nan 8.360 nan 0.000 0.466 348 E N -0.008 120.329 120.200 0.228 0.000 2.106 348 E HA -0.077 4.414 4.350 0.236 0.000 0.192 348 E C 2.065 178.744 176.600 0.132 0.000 0.984 348 E CA 1.521 58.032 56.400 0.186 0.000 0.806 348 E CB -0.665 29.183 29.700 0.247 0.000 0.750 348 E HN 0.227 nan 8.360 nan 0.000 0.458 349 G N 0.517 109.461 108.800 0.239 0.000 2.408 349 G HA2 -0.262 3.840 3.960 0.236 0.000 0.217 349 G HA3 -0.262 3.840 3.960 0.236 0.000 0.217 349 G C 1.669 176.641 174.900 0.120 0.000 1.150 349 G CA 0.830 46.092 45.100 0.271 0.000 0.776 349 G HN 0.364 nan 8.290 nan 0.000 0.542 350 M N -0.052 119.586 119.600 0.063 0.000 2.213 350 M HA -0.076 4.546 4.480 0.236 0.000 0.263 350 M C 2.552 178.808 176.300 -0.074 0.000 1.062 350 M CA 1.848 57.148 55.300 0.001 0.000 1.105 350 M CB 0.003 32.603 32.600 0.001 0.000 1.385 350 M HN 0.319 nan 8.290 nan 0.000 0.417 351 Q N 0.905 120.598 119.800 -0.178 0.000 2.050 351 Q HA -0.200 4.282 4.340 0.236 0.000 0.202 351 Q C 1.368 177.314 176.000 -0.090 0.000 0.980 351 Q CA 2.352 57.985 55.803 -0.283 0.000 0.840 351 Q CB -0.431 27.788 28.738 -0.865 0.000 0.898 351 Q HN 0.501 nan 8.270 nan 0.000 0.424 352 D N -0.819 119.549 120.400 -0.053 0.000 2.104 352 D HA -0.131 4.650 4.640 0.236 0.000 0.194 352 D C 1.911 178.200 176.300 -0.019 0.000 0.994 352 D CA 1.593 55.584 54.000 -0.014 0.000 0.830 352 D CB -0.196 40.645 40.800 0.068 0.000 0.959 352 D HN 0.192 nan 8.370 nan 0.000 0.452 353 V N 0.685 120.602 119.914 0.005 0.000 2.392 353 V HA -0.222 4.040 4.120 0.236 0.000 0.249 353 V C 2.523 178.607 176.094 -0.016 0.000 1.059 353 V CA 1.606 63.906 62.300 -0.000 0.000 1.051 353 V CB -0.435 31.398 31.823 0.017 0.000 0.658 353 V HN 0.126 nan 8.190 nan 0.000 0.455 354 R N -0.409 120.076 120.500 -0.024 0.000 2.092 354 R HA -0.057 4.425 4.340 0.236 0.000 0.231 354 R C 2.238 178.610 176.300 0.120 0.000 1.119 354 R CA 1.257 57.332 56.100 -0.041 0.000 0.970 354 R CB -0.159 30.022 30.300 -0.198 0.000 0.864 354 R HN 0.455 nan 8.270 nan 0.000 0.440 355 L N 0.040 121.350 121.223 0.146 0.000 2.072 355 L HA -0.110 4.372 4.340 0.236 0.000 0.205 355 L C 2.313 179.129 176.870 -0.090 0.000 1.079 355 L CA 0.970 55.865 54.840 0.091 0.000 0.752 355 L CB -0.282 41.773 42.059 -0.007 0.000 0.906 355 L HN 0.207 nan 8.230 nan 0.000 0.436 356 I N -0.269 120.199 120.570 -0.170 0.000 2.264 356 I HA -0.334 3.978 4.170 0.236 0.000 0.248 356 I C 2.665 178.608 176.117 -0.290 0.000 1.111 356 I CA 1.150 62.238 61.300 -0.353 0.000 1.382 356 I CB -0.092 37.735 38.000 -0.289 0.000 1.060 356 I HN 0.327 nan 8.210 nan 0.000 0.418 357 Q N 0.811 120.578 119.800 -0.054 0.000 2.046 357 Q HA -0.153 4.329 4.340 0.236 0.000 0.200 357 Q C 2.231 178.270 176.000 0.066 0.000 0.975 357 Q CA 2.110 57.956 55.803 0.071 0.000 0.836 357 Q CB -0.251 28.518 28.738 0.052 0.000 0.896 357 Q HN 0.510 nan 8.270 nan 0.000 0.428 358 A N 0.123 122.980 122.820 0.061 0.000 1.933 358 A HA -0.149 4.313 4.320 0.236 0.000 0.218 358 A C 2.071 179.660 177.584 0.009 0.000 1.175 358 A CA 1.430 53.516 52.037 0.082 0.000 0.628 358 A CB -0.745 18.340 19.000 0.141 0.000 0.814 358 A HN 0.480 nan 8.150 nan 0.000 0.444 359 I N -1.868 118.638 120.570 -0.106 0.000 2.226 359 I HA -0.271 4.041 4.170 0.236 0.000 0.245 359 I C 2.337 178.415 176.117 -0.065 0.000 1.100 359 I CA 1.362 62.568 61.300 -0.156 0.000 1.374 359 I CB -0.490 37.275 38.000 -0.393 0.000 1.057 359 I HN 0.343 nan 8.210 nan 0.000 0.413 360 Y N 0.984 121.264 120.300 -0.033 0.000 2.224 360 Y HA -0.263 4.427 4.550 0.234 0.000 0.289 360 Y C 2.598 178.498 175.900 0.000 0.000 1.146 360 Y CA 1.527 59.614 58.100 -0.020 0.000 1.182 360 Y CB -0.737 37.707 38.460 -0.027 0.000 0.983 360 Y HN 0.198 nan 8.280 nan 0.000 0.524 361 E N 0.147 120.450 120.200 0.171 0.000 2.077 361 E HA -0.167 4.325 4.350 0.236 0.000 0.193 361 E C 2.291 178.946 176.600 0.090 0.000 0.989 361 E CA 1.376 57.842 56.400 0.109 0.000 0.800 361 E CB -0.362 29.392 29.700 0.090 0.000 0.746 361 E HN 0.305 nan 8.360 nan 0.000 0.452 362 A N 0.607 123.477 122.820 0.083 0.000 1.898 362 A HA 0.018 4.480 4.320 0.236 0.000 0.216 362 A C 2.411 180.054 177.584 0.097 0.000 1.181 362 A CA 1.854 53.938 52.037 0.079 0.000 0.620 362 A CB -0.908 18.133 19.000 0.069 0.000 0.819 362 A HN 0.382 nan 8.150 nan 0.000 0.442 363 A N -0.522 122.365 122.820 0.110 0.000 1.969 363 A HA -0.090 4.371 4.320 0.236 0.000 0.218 363 A C 2.210 179.842 177.584 0.080 0.000 1.169 363 A CA 1.569 53.670 52.037 0.107 0.000 0.635 363 A CB -0.401 18.668 19.000 0.115 0.000 0.810 363 A HN 0.544 nan 8.150 nan 0.000 0.445 364 R N -0.321 120.229 120.500 0.083 0.000 2.093 364 R HA -0.088 4.394 4.340 0.236 0.000 0.224 364 R C 2.018 178.352 176.300 0.056 0.000 1.101 364 R CA 1.918 58.052 56.100 0.057 0.000 0.979 364 R CB -0.209 30.123 30.300 0.052 0.000 0.877 364 R HN 0.605 nan 8.270 nan 0.000 0.441 365 T N -4.205 110.387 114.554 0.063 0.000 3.022 365 T HA 0.209 4.701 4.350 0.236 0.000 0.250 365 T C 1.203 175.943 174.700 0.066 0.000 1.060 365 T CA 0.382 62.516 62.100 0.057 0.000 1.013 365 T CB 0.734 69.632 68.868 0.051 0.000 0.982 365 T HN 0.348 nan 8.240 nan 0.000 0.508 366 G N 2.384 111.234 108.800 0.084 0.000 2.179 366 G HA2 -0.269 3.832 3.960 0.236 0.000 0.257 366 G HA3 -0.269 3.832 3.960 0.236 0.000 0.257 366 G C 0.041 174.985 174.900 0.073 0.000 1.010 366 G CA 0.384 45.543 45.100 0.098 0.000 0.736 366 G HN 0.842 nan 8.290 nan 0.000 0.513 367 R N -0.588 119.949 120.500 0.062 0.000 2.950 367 R HA 0.750 5.232 4.340 0.236 0.000 0.253 367 R C -2.891 173.435 176.300 0.043 0.000 1.168 367 R CA -2.090 54.037 56.100 0.046 0.000 1.014 367 R CB 1.221 31.544 30.300 0.038 0.000 1.228 367 R HN 0.143 nan 8.270 nan 0.000 0.487 368 P HA 0.218 nan 4.420 nan 0.000 0.294 368 P C -0.807 176.502 177.300 0.015 0.000 1.294 368 P CA -0.470 62.641 63.100 0.018 0.000 0.827 368 P CB 1.549 33.252 31.700 0.005 0.000 0.992 369 V N 3.790 123.709 119.914 0.009 0.000 2.384 369 V HA 0.235 4.497 4.120 0.236 0.000 0.287 369 V C 0.554 176.637 176.094 -0.018 0.000 1.020 369 V CA -0.818 61.491 62.300 0.016 0.000 0.850 369 V CB 1.137 32.984 31.823 0.040 0.000 0.987 369 V HN 0.515 nan 8.190 nan 0.000 0.436 370 N N 3.076 121.771 118.700 -0.009 0.000 2.497 370 N HA 0.161 5.043 4.740 0.236 0.000 0.268 370 N C 0.644 176.107 175.510 -0.078 0.000 1.171 370 N CA 0.333 53.353 53.050 -0.050 0.000 0.948 370 N CB 1.532 40.010 38.487 -0.014 0.000 1.069 370 N HN 0.892 nan 8.380 nan 0.000 0.460 371 T N -2.835 111.547 114.554 -0.288 0.000 3.337 371 T HA 0.022 4.513 4.350 0.236 0.000 0.299 371 T C 0.041 174.105 174.700 -1.061 0.000 0.998 371 T CA -0.536 61.104 62.100 -0.767 0.000 0.948 371 T CB -0.001 68.356 68.868 -0.852 0.000 1.170 371 T HN 0.191 nan 8.240 nan 0.000 0.508 372 D N 2.180 122.290 120.400 -0.483 0.000 2.608 372 D HA 0.164 4.945 4.640 0.236 0.000 0.224 372 D C 0.232 176.439 176.300 -0.155 0.000 1.123 372 D CA -0.946 52.837 54.000 -0.362 0.000 1.030 372 D CB -0.425 40.267 40.800 -0.180 0.000 1.093 372 D HN 0.717 nan 8.370 nan 0.000 0.497 373 W N 1.437 122.756 121.300 0.032 0.000 3.325 373 W HA 0.443 5.244 4.660 0.235 0.000 0.370 373 W C 1.167 177.725 176.519 0.064 0.000 1.169 373 W CA -0.695 56.675 57.345 0.042 0.000 1.874 373 W CB -0.766 28.718 29.460 0.040 0.000 1.076 373 W HN 0.252 nan 8.180 nan 0.000 0.684 374 G N 0.990 109.889 108.800 0.164 0.000 2.221 374 G HA2 -0.408 3.694 3.960 0.236 0.000 0.265 374 G HA3 -0.408 3.694 3.960 0.236 0.000 0.265 374 G C -0.049 174.993 174.900 0.237 0.000 1.041 374 G CA 0.102 45.298 45.100 0.159 0.000 0.807 374 G HN 0.600 nan 8.290 nan 0.000 0.502 375 Y N 0.020 120.464 120.300 0.240 0.000 2.702 375 Y HA 0.371 5.064 4.550 0.238 0.000 0.336 375 Y C 0.292 176.269 175.900 0.128 0.000 1.235 375 Y CA 0.109 58.351 58.100 0.237 0.000 1.492 375 Y CB 0.836 39.480 38.460 0.306 0.000 1.308 375 Y HN 0.244 nan 8.280 nan 0.000 0.589 376 V N 8.143 127.620 119.914 -0.727 0.000 2.350 376 V HA 0.300 4.561 4.120 0.236 0.000 0.285 376 V C -0.375 175.140 176.094 -0.965 0.000 1.014 376 V CA -1.029 60.902 62.300 -0.614 0.000 0.831 376 V CB 1.090 32.748 31.823 -0.274 0.000 1.000 376 V HN 0.657 nan 8.190 nan 0.000 0.433 377 R N 4.249 124.275 120.500 -0.791 0.000 2.345 377 R HA 0.153 4.635 4.340 0.236 0.000 0.331 377 R C 0.238 176.297 176.300 -0.401 0.000 1.067 377 R CA 0.146 55.855 56.100 -0.651 0.000 0.962 377 R CB 0.061 29.771 30.300 -0.984 0.000 0.987 377 R HN 0.604 nan 8.270 nan 0.000 0.451 378 Q N 2.981 122.625 119.800 -0.260 0.000 2.289 378 Q HA 0.187 4.669 4.340 0.236 0.000 0.273 378 Q C 0.887 176.812 176.000 -0.125 0.000 1.029 378 Q CA 1.356 57.070 55.803 -0.148 0.000 0.896 378 Q CB 1.141 29.837 28.738 -0.069 0.000 1.182 378 Q HN 0.943 nan 8.270 nan 0.000 0.385 379 G N 2.531 111.270 108.800 -0.101 0.000 2.184 379 G HA2 -0.218 3.883 3.960 0.236 0.000 0.264 379 G HA3 -0.218 3.883 3.960 0.236 0.000 0.264 379 G C 0.519 175.359 174.900 -0.100 0.000 0.975 379 G CA 0.333 45.389 45.100 -0.074 0.000 0.642 379 G HN 1.402 nan 8.290 nan 0.000 0.536 380 G N -2.053 106.647 108.800 -0.168 0.000 2.746 380 G HA2 0.171 4.273 3.960 0.236 0.000 0.685 380 G HA3 0.171 4.273 3.960 0.236 0.000 0.685 380 G C -0.077 174.674 174.900 -0.248 0.000 1.350 380 G CA -0.033 44.972 45.100 -0.157 0.000 0.837 380 G HN 1.227 nan 8.290 nan 0.000 0.564 381 Y N 0.000 120.255 120.300 -0.074 0.000 2.660 381 Y HA 0.000 4.691 4.550 0.235 0.000 0.201 381 Y CA 0.000 58.030 58.100 -0.117 0.000 1.940 381 Y CB 0.000 38.451 38.460 -0.016 0.000 1.050 381 Y HN 0.000 nan 8.280 nan 0.000 0.758