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 2bnj_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAQSVDQLIK ARGKVYFGVA TDQNRLTTGK NAAIIQANFG QVTPENSMKW DATA SEQUENCE DATEPSQGNF NFAGADYLVN WAQQNGKLIR GHTLVWHSQL PSWVSSITDK DATA SEQUENCE NTLTNVMKNH ITTLMTRYKG KIRAWDVVNE AFNEDGSLRQ TVFLNVIGED DATA SEQUENCE YIPIAFQTAR AADPNAKLYI NDYNLDSASY PKTQAIVNRV KKWRAAGVPI DATA SEQUENCE DGIGSQTHLS AGQGAGVLQA LPLLASAGTP EVAITELDVA GASPTDYVNV DATA SEQUENCE VNAcLNVSSc VGITVWGVAD PDSWRASTTP LLFDGNFNPK PAYNAIVQNL DATA SEQUENCE Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.006 0.000 1.274 2 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 2 A CB 0.000 18.811 19.000 -0.314 0.000 0.831 3 A N 1.022 123.850 122.820 0.014 0.000 1.884 3 A HA -0.040 4.257 4.320 -0.038 0.000 0.219 3 A C 1.071 178.674 177.584 0.032 0.000 1.197 3 A CA 1.674 53.723 52.037 0.020 0.000 0.637 3 A CB -0.418 18.591 19.000 0.015 0.000 0.827 3 A HN 0.791 nan 8.150 nan 0.000 0.450 4 Q N 0.177 120.015 119.800 0.062 0.000 2.243 4 Q HA 0.390 4.707 4.340 -0.038 0.000 0.252 4 Q C -0.549 175.500 176.000 0.081 0.000 0.909 4 Q CA -0.050 55.783 55.803 0.050 0.000 0.922 4 Q CB 1.372 30.127 28.738 0.028 0.000 1.215 4 Q HN 0.329 nan 8.270 nan 0.000 0.427 5 S N 1.586 117.288 115.700 0.004 0.000 2.430 5 S HA 0.180 4.628 4.470 -0.038 0.000 0.289 5 S C 1.257 175.771 174.600 -0.143 0.000 1.143 5 S CA -0.624 57.547 58.200 -0.049 0.000 1.067 5 S CB 0.411 63.582 63.200 -0.048 0.000 0.964 5 S HN 0.456 nan 8.310 nan 0.000 0.485 6 V N 2.838 122.562 119.914 -0.317 0.000 2.490 6 V HA -0.059 4.039 4.120 -0.038 0.000 0.250 6 V C 1.847 177.836 176.094 -0.175 0.000 1.061 6 V CA 2.217 64.246 62.300 -0.451 0.000 1.064 6 V CB -1.145 30.055 31.823 -1.038 0.000 0.670 6 V HN 0.866 nan 8.190 nan 0.000 0.461 7 D N -0.213 120.128 120.400 -0.098 0.000 2.097 7 D HA -0.233 4.385 4.640 -0.038 0.000 0.197 7 D C 2.246 178.592 176.300 0.075 0.000 0.984 7 D CA 1.526 55.598 54.000 0.121 0.000 0.826 7 D CB -0.292 40.608 40.800 0.167 0.000 0.973 7 D HN 0.481 nan 8.370 nan 0.000 0.460 8 Q N 0.161 119.972 119.800 0.019 0.000 2.061 8 Q HA -0.160 4.158 4.340 -0.038 0.000 0.204 8 Q C 2.354 178.362 176.000 0.014 0.000 0.984 8 Q CA 1.206 57.020 55.803 0.017 0.000 0.846 8 Q CB -0.318 28.419 28.738 -0.001 0.000 0.902 8 Q HN 0.440 nan 8.270 nan 0.000 0.421 9 L N 0.049 121.267 121.223 -0.009 0.000 2.156 9 L HA -0.091 4.226 4.340 -0.038 0.000 0.208 9 L C 2.563 179.445 176.870 0.020 0.000 1.095 9 L CA 0.485 55.320 54.840 -0.010 0.000 0.770 9 L CB -0.241 41.789 42.059 -0.048 0.000 0.914 9 L HN 0.221 nan 8.230 nan 0.000 0.439 10 I N -0.208 120.398 120.570 0.059 0.000 2.439 10 I HA -0.247 3.900 4.170 -0.038 0.000 0.251 10 I C 2.340 178.488 176.117 0.052 0.000 1.139 10 I CA 1.110 62.460 61.300 0.083 0.000 1.438 10 I CB 0.092 38.197 38.000 0.176 0.000 1.085 10 I HN 0.213 nan 8.210 nan 0.000 0.427 11 K N 0.724 121.159 120.400 0.058 0.000 2.097 11 K HA -0.144 4.153 4.320 -0.038 0.000 0.206 11 K C 2.010 178.627 176.600 0.028 0.000 1.049 11 K CA 1.410 57.724 56.287 0.045 0.000 0.933 11 K CB -0.220 32.313 32.500 0.055 0.000 0.717 11 K HN 0.345 nan 8.250 nan 0.000 0.442 12 A N 1.135 123.968 122.820 0.023 0.000 2.121 12 A HA -0.090 4.207 4.320 -0.038 0.000 0.218 12 A C 1.560 179.151 177.584 0.011 0.000 1.154 12 A CA 1.039 53.084 52.037 0.014 0.000 0.679 12 A CB -0.044 18.960 19.000 0.008 0.000 0.795 12 A HN 0.094 nan 8.150 nan 0.000 0.458 13 R N -1.178 119.330 120.500 0.014 0.000 2.388 13 R HA 0.197 4.514 4.340 -0.038 0.000 0.247 13 R C 1.143 177.447 176.300 0.006 0.000 0.931 13 R CA 0.611 56.716 56.100 0.009 0.000 1.082 13 R CB -0.460 29.847 30.300 0.011 0.000 1.135 13 R HN 0.755 nan 8.270 nan 0.000 0.525 14 G N 1.445 110.250 108.800 0.009 0.000 2.159 14 G HA2 -0.253 3.685 3.960 -0.038 0.000 0.256 14 G HA3 -0.253 3.685 3.960 -0.038 0.000 0.256 14 G C 0.097 174.998 174.900 0.001 0.000 0.977 14 G CA 0.064 45.169 45.100 0.008 0.000 0.652 14 G HN 0.121 nan 8.290 nan 0.000 0.531 15 K N -0.066 120.330 120.400 -0.007 0.000 2.090 15 K HA 0.617 4.914 4.320 -0.038 0.000 0.250 15 K C 1.661 178.251 176.600 -0.017 0.000 1.004 15 K CA -0.184 56.081 56.287 -0.038 0.000 0.919 15 K CB 1.290 33.742 32.500 -0.080 0.000 1.045 15 K HN 0.055 nan 8.250 nan 0.000 0.471 16 V N 0.137 120.023 119.914 -0.047 0.000 2.407 16 V HA -0.077 4.021 4.120 -0.038 0.000 0.245 16 V C 0.214 176.411 176.094 0.171 0.000 1.041 16 V CA 1.219 63.565 62.300 0.076 0.000 1.040 16 V CB -0.708 31.223 31.823 0.180 0.000 0.671 16 V HN 0.795 nan 8.190 nan 0.000 0.455 17 Y N -3.365 116.981 120.300 0.078 0.000 2.641 17 Y HA 0.681 5.209 4.550 -0.036 0.000 0.333 17 Y C -1.651 174.355 175.900 0.177 0.000 1.174 17 Y CA -2.384 55.791 58.100 0.126 0.000 1.057 17 Y CB 1.164 39.686 38.460 0.103 0.000 1.322 17 Y HN -0.129 nan 8.280 nan 0.000 0.457 18 F N 1.969 122.096 119.950 0.295 0.000 2.499 18 F HA 0.872 5.377 4.527 -0.038 0.000 0.333 18 F C -0.005 176.137 175.800 0.570 0.000 1.138 18 F CA -0.752 57.456 58.000 0.346 0.000 0.945 18 F CB 1.658 40.802 39.000 0.240 0.000 1.181 18 F HN 0.971 nan 8.300 nan 0.000 0.435 19 G N 3.002 112.291 108.800 0.815 0.000 3.105 19 G HA2 0.725 4.662 3.960 -0.038 0.000 0.277 19 G HA3 0.725 4.662 3.960 -0.038 0.000 0.277 19 G C -1.663 173.301 174.900 0.107 0.000 1.375 19 G CA -0.519 44.861 45.100 0.466 0.000 0.962 19 G HN 0.999 nan 8.290 nan 0.000 0.541 20 V N -3.616 116.201 119.914 -0.163 0.000 3.147 20 V HA 0.882 4.979 4.120 -0.038 0.000 0.306 20 V C 0.086 176.011 176.094 -0.283 0.000 1.209 20 V CA -0.865 61.248 62.300 -0.311 0.000 1.023 20 V CB 1.193 32.620 31.823 -0.659 0.000 1.059 20 V HN 1.719 nan 8.190 nan 0.000 0.435 21 A N 1.395 123.980 122.820 -0.392 0.000 2.401 21 A HA 0.807 5.104 4.320 -0.038 0.000 0.259 21 A C 0.256 177.533 177.584 -0.512 0.000 1.103 21 A CA 0.648 52.288 52.037 -0.662 0.000 0.789 21 A CB 0.689 18.792 19.000 -1.494 0.000 1.035 21 A HN 1.689 nan 8.150 nan 0.000 0.491 22 T N 0.185 114.482 114.554 -0.428 0.000 2.648 22 T HA 0.603 4.930 4.350 -0.038 0.000 0.304 22 T C -1.939 172.598 174.700 -0.271 0.000 1.312 22 T CA -0.377 61.519 62.100 -0.340 0.000 1.023 22 T CB 1.492 70.161 68.868 -0.332 0.000 1.612 22 T HN 0.772 nan 8.240 nan 0.000 0.487 23 D N -0.520 119.740 120.400 -0.235 0.000 2.769 23 D HA 0.200 4.817 4.640 -0.038 0.000 0.309 23 D C 0.218 176.406 176.300 -0.186 0.000 1.315 23 D CA -0.487 53.418 54.000 -0.158 0.000 0.780 23 D CB 1.367 42.092 40.800 -0.124 0.000 1.312 23 D HN 0.568 nan 8.370 nan 0.000 0.437 24 Q N 0.445 120.134 119.800 -0.184 0.000 2.112 24 Q HA -0.219 4.099 4.340 -0.038 0.000 0.206 24 Q C 1.529 177.321 176.000 -0.347 0.000 0.987 24 Q CA 2.239 57.778 55.803 -0.441 0.000 0.858 24 Q CB 0.000 28.339 28.738 -0.666 0.000 0.905 24 Q HN 0.467 nan 8.270 nan 0.000 0.420 25 N N 0.069 118.632 118.700 -0.228 0.000 2.104 25 N HA -0.229 4.488 4.740 -0.038 0.000 0.190 25 N C 1.456 176.871 175.510 -0.158 0.000 1.024 25 N CA 1.481 54.430 53.050 -0.169 0.000 0.853 25 N CB -0.489 37.932 38.487 -0.110 0.000 1.008 25 N HN 0.206 nan 8.380 nan 0.000 0.424 26 R N 0.398 120.794 120.500 -0.172 0.000 2.093 26 R HA 0.214 4.531 4.340 -0.038 0.000 0.224 26 R C 2.511 178.682 176.300 -0.215 0.000 1.101 26 R CA 0.231 56.234 56.100 -0.161 0.000 0.979 26 R CB -0.813 29.388 30.300 -0.165 0.000 0.877 26 R HN 0.335 nan 8.270 nan 0.000 0.441 27 L N 0.908 121.956 121.223 -0.291 0.000 2.265 27 L HA -0.095 4.222 4.340 -0.038 0.000 0.215 27 L C 1.644 178.383 176.870 -0.220 0.000 1.117 27 L CA 1.587 56.203 54.840 -0.373 0.000 0.782 27 L CB -0.405 41.334 42.059 -0.533 0.000 0.914 27 L HN 0.236 nan 8.230 nan 0.000 0.441 28 T N -5.500 108.944 114.554 -0.184 0.000 3.214 28 T HA 0.152 4.479 4.350 -0.038 0.000 0.264 28 T C 0.370 175.007 174.700 -0.105 0.000 1.012 28 T CA -0.267 61.762 62.100 -0.118 0.000 0.901 28 T CB 0.236 69.021 68.868 -0.139 0.000 1.070 28 T HN 0.033 nan 8.240 nan 0.000 0.561 29 T N -0.273 114.210 114.554 -0.119 0.000 2.883 29 T HA 0.608 4.935 4.350 -0.038 0.000 0.301 29 T C 0.680 175.286 174.700 -0.157 0.000 1.158 29 T CA 0.714 62.754 62.100 -0.101 0.000 1.007 29 T CB 1.090 69.923 68.868 -0.059 0.000 1.186 29 T HN 0.833 nan 8.240 nan 0.000 0.499 30 G N 2.911 111.602 108.800 -0.181 0.000 2.581 30 G HA2 -0.252 3.685 3.960 -0.038 0.000 0.291 30 G HA3 -0.252 3.685 3.960 -0.038 0.000 0.291 30 G C 0.170 174.719 174.900 -0.585 0.000 1.277 30 G CA 0.781 45.623 45.100 -0.431 0.000 0.959 30 G HN 0.842 nan 8.290 nan 0.000 0.554 31 K N 1.048 120.790 120.400 -1.095 0.000 2.440 31 K HA 0.197 4.495 4.320 -0.038 0.000 0.206 31 K C 1.761 178.082 176.600 -0.463 0.000 1.025 31 K CA -0.035 55.831 56.287 -0.702 0.000 1.135 31 K CB 0.144 32.209 32.500 -0.726 0.000 0.856 31 K HN 0.360 nan 8.250 nan 0.000 0.502 32 N N 1.765 120.236 118.700 -0.383 0.000 2.069 32 N HA -0.190 4.527 4.740 -0.038 0.000 0.191 32 N C 1.824 177.229 175.510 -0.174 0.000 1.031 32 N CA 1.597 54.522 53.050 -0.210 0.000 0.852 32 N CB -0.107 38.279 38.487 -0.169 0.000 1.018 32 N HN 0.219 nan 8.380 nan 0.000 0.423 33 A N 1.257 123.977 122.820 -0.166 0.000 1.902 33 A HA 0.017 4.314 4.320 -0.038 0.000 0.217 33 A C 2.424 180.080 177.584 0.120 0.000 1.181 33 A CA 1.973 53.990 52.037 -0.034 0.000 0.623 33 A CB -0.781 18.247 19.000 0.046 0.000 0.818 33 A HN 0.347 nan 8.150 nan 0.000 0.443 34 A N -0.216 122.611 122.820 0.013 0.000 1.930 34 A HA -0.045 4.253 4.320 -0.038 0.000 0.217 34 A C 2.116 179.705 177.584 0.008 0.000 1.175 34 A CA 1.452 53.500 52.037 0.017 0.000 0.627 34 A CB -0.568 18.407 19.000 -0.042 0.000 0.815 34 A HN 0.499 nan 8.150 nan 0.000 0.443 35 I N -0.320 120.215 120.570 -0.058 0.000 2.179 35 I HA -0.253 3.895 4.170 -0.038 0.000 0.242 35 I C 2.278 178.460 176.117 0.107 0.000 1.088 35 I CA 1.304 62.554 61.300 -0.083 0.000 1.357 35 I CB -0.309 37.498 38.000 -0.323 0.000 1.051 35 I HN 0.305 nan 8.210 nan 0.000 0.409 36 I N 0.274 120.955 120.570 0.186 0.000 2.226 36 I HA -0.318 3.829 4.170 -0.038 0.000 0.245 36 I C 2.601 178.921 176.117 0.340 0.000 1.100 36 I CA 1.438 62.961 61.300 0.370 0.000 1.374 36 I CB -0.482 37.678 38.000 0.268 0.000 1.057 36 I HN 0.297 nan 8.210 nan 0.000 0.413 37 Q N 0.641 120.615 119.800 0.290 0.000 2.077 37 Q HA -0.237 4.080 4.340 -0.038 0.000 0.206 37 Q C 2.437 178.493 176.000 0.093 0.000 0.989 37 Q CA 2.072 57.975 55.803 0.167 0.000 0.853 37 Q CB -0.311 28.499 28.738 0.119 0.000 0.907 37 Q HN 0.614 nan 8.270 nan 0.000 0.418 38 A N 0.665 123.527 122.820 0.070 0.000 1.898 38 A HA -0.109 4.188 4.320 -0.038 0.000 0.214 38 A C 1.363 178.942 177.584 -0.009 0.000 1.183 38 A CA 1.556 53.606 52.037 0.022 0.000 0.622 38 A CB -0.187 18.816 19.000 0.005 0.000 0.824 38 A HN 0.395 nan 8.150 nan 0.000 0.444 39 N N -2.822 115.847 118.700 -0.052 0.000 2.210 39 N HA 0.318 5.035 4.740 -0.038 0.000 0.203 39 N C -0.880 174.317 175.510 -0.522 0.000 1.175 39 N CA -0.201 52.678 53.050 -0.285 0.000 0.894 39 N CB 0.754 38.996 38.487 -0.409 0.000 1.041 39 N HN 0.374 nan 8.380 nan 0.000 0.506 40 F N -1.320 118.718 119.950 0.145 0.000 2.588 40 F HA 0.520 5.024 4.527 -0.038 0.000 0.314 40 F C 0.969 176.870 175.800 0.169 0.000 1.069 40 F CA -1.041 57.071 58.000 0.187 0.000 0.931 40 F CB 2.063 41.182 39.000 0.198 0.000 1.260 40 F HN -0.189 nan 8.300 nan 0.000 0.465 41 G N 0.407 109.447 108.800 0.400 0.000 3.441 41 G HA2 0.236 4.173 3.960 -0.038 0.000 0.263 41 G HA3 0.236 4.173 3.960 -0.038 0.000 0.263 41 G C -0.640 174.370 174.900 0.183 0.000 1.014 41 G CA 0.091 45.343 45.100 0.253 0.000 0.833 41 G HN 0.383 nan 8.290 nan 0.000 0.514 42 Q N 0.545 120.456 119.800 0.184 0.000 2.479 42 Q HA 0.452 4.770 4.340 -0.038 0.000 0.276 42 Q C -1.951 174.047 176.000 -0.004 0.000 0.989 42 Q CA -0.574 55.221 55.803 -0.014 0.000 0.864 42 Q CB 2.522 31.093 28.738 -0.279 0.000 1.444 42 Q HN 0.374 nan 8.270 nan 0.000 0.388 43 V N -0.391 119.475 119.914 -0.080 0.000 2.876 43 V HA 0.858 4.956 4.120 -0.038 0.000 0.312 43 V C -0.634 175.355 176.094 -0.175 0.000 1.085 43 V CA -0.487 61.751 62.300 -0.103 0.000 0.945 43 V CB 1.950 33.750 31.823 -0.039 0.000 1.017 43 V HN 0.716 nan 8.190 nan 0.000 0.428 44 T N 5.313 119.748 114.554 -0.198 0.000 2.807 44 T HA 0.573 4.900 4.350 -0.038 0.000 0.279 44 T C -2.886 171.675 174.700 -0.231 0.000 0.993 44 T CA -1.226 60.755 62.100 -0.199 0.000 0.970 44 T CB 1.887 70.676 68.868 -0.131 0.000 0.950 44 T HN 0.785 nan 8.240 nan 0.000 0.441 45 P HA 0.133 nan 4.420 nan 0.000 0.271 45 P C 0.525 177.752 177.300 -0.122 0.000 1.233 45 P CA 0.038 63.068 63.100 -0.116 0.000 0.764 45 P CB 0.949 32.632 31.700 -0.027 0.000 0.825 46 E N 3.514 123.552 120.200 -0.269 0.000 2.204 46 E HA -0.176 4.151 4.350 -0.038 0.000 0.195 46 E C 0.649 177.269 176.600 0.033 0.000 0.990 46 E CA 1.046 57.236 56.400 -0.350 0.000 0.821 46 E CB 0.236 29.642 29.700 -0.490 0.000 0.750 46 E HN 0.401 nan 8.360 nan 0.000 0.477 47 N N -1.664 117.076 118.700 0.066 0.000 1.983 47 N HA -0.053 4.665 4.740 -0.038 0.000 0.234 47 N C 1.233 176.845 175.510 0.169 0.000 1.339 47 N CA 0.772 53.918 53.050 0.161 0.000 0.826 47 N CB 0.412 38.969 38.487 0.116 0.000 1.156 47 N HN 0.039 nan 8.380 nan 0.000 0.468 48 S N 0.178 115.950 115.700 0.121 0.000 2.515 48 S HA 0.110 4.557 4.470 -0.038 0.000 0.231 48 S C 1.522 176.244 174.600 0.203 0.000 0.987 48 S CA 0.537 58.820 58.200 0.139 0.000 0.936 48 S CB -0.149 63.114 63.200 0.105 0.000 0.766 48 S HN 0.179 nan 8.310 nan 0.000 0.528 49 M N 0.393 120.129 119.600 0.227 0.000 2.356 49 M HA 0.286 4.743 4.480 -0.038 0.000 0.262 49 M C 0.056 176.561 176.300 0.340 0.000 1.097 49 M CA -0.048 55.434 55.300 0.305 0.000 0.991 49 M CB 0.331 33.111 32.600 0.299 0.000 1.450 49 M HN 0.135 nan 8.290 nan 0.000 0.495 50 K N 0.030 120.622 120.400 0.321 0.000 2.149 50 K HA -0.035 4.263 4.320 -0.038 0.000 0.245 50 K C 0.656 177.507 176.600 0.417 0.000 1.024 50 K CA -0.432 56.078 56.287 0.373 0.000 0.899 50 K CB 0.902 33.637 32.500 0.390 0.000 1.038 50 K HN 0.173 nan 8.250 nan 0.000 0.496 51 W N 3.003 124.438 121.300 0.226 0.000 2.381 51 W HA -0.181 4.461 4.660 -0.030 0.000 0.301 51 W C 1.323 177.894 176.519 0.087 0.000 1.205 51 W CA 2.191 59.610 57.345 0.123 0.000 1.285 51 W CB -0.454 28.915 29.460 -0.150 0.000 1.133 51 W HN 0.824 nan 8.180 nan 0.000 0.521 52 D N 0.093 120.691 120.400 0.330 0.000 2.149 52 D HA -0.197 4.421 4.640 -0.038 0.000 0.198 52 D C 1.997 178.414 176.300 0.196 0.000 0.990 52 D CA 2.051 56.170 54.000 0.199 0.000 0.839 52 D CB -1.196 39.660 40.800 0.093 0.000 0.948 52 D HN 0.092 nan 8.370 nan 0.000 0.460 53 A N 0.327 123.270 122.820 0.206 0.000 1.897 53 A HA -0.053 4.244 4.320 -0.038 0.000 0.215 53 A C 2.379 180.051 177.584 0.147 0.000 1.181 53 A CA 2.458 54.593 52.037 0.164 0.000 0.620 53 A CB -0.867 18.238 19.000 0.174 0.000 0.821 53 A HN 0.474 nan 8.150 nan 0.000 0.443 54 T N -3.691 110.977 114.554 0.191 0.000 3.044 54 T HA 0.172 4.499 4.350 -0.038 0.000 0.255 54 T C 0.755 175.439 174.700 -0.027 0.000 1.073 54 T CA 0.928 63.102 62.100 0.122 0.000 1.125 54 T CB 0.100 69.115 68.868 0.246 0.000 0.908 54 T HN 0.405 nan 8.240 nan 0.000 0.480 55 E N 1.840 122.076 120.200 0.061 0.000 3.935 55 E HA 0.231 4.559 4.350 -0.038 0.000 0.226 55 E C -2.134 174.659 176.600 0.322 0.000 1.220 55 E CA -1.904 54.430 56.400 -0.109 0.000 1.226 55 E CB 1.396 30.944 29.700 -0.254 0.000 1.237 55 E HN 0.184 nan 8.360 nan 0.000 0.417 56 P HA -0.039 nan 4.420 nan 0.000 0.222 56 P C 0.027 177.515 177.300 0.313 0.000 1.147 56 P CA 0.557 63.816 63.100 0.266 0.000 0.790 56 P CB 0.443 32.212 31.700 0.116 0.000 0.780 57 S N -0.947 114.770 115.700 0.030 0.000 2.548 57 S HA 0.250 4.697 4.470 -0.038 0.000 0.286 57 S C -0.647 173.508 174.600 -0.742 0.000 1.098 57 S CA -0.626 57.329 58.200 -0.409 0.000 0.930 57 S CB 1.977 65.015 63.200 -0.270 0.000 1.070 57 S HN -0.013 nan 8.310 nan 0.000 0.480 58 Q N 0.777 119.642 119.800 -1.559 0.000 2.263 58 Q HA 0.322 4.640 4.340 -0.038 0.000 0.289 58 Q C 1.183 176.843 176.000 -0.567 0.000 1.061 58 Q CA 1.342 56.305 55.803 -1.400 0.000 0.927 58 Q CB -0.102 27.771 28.738 -1.443 0.000 1.154 58 Q HN 1.140 nan 8.270 nan 0.000 0.378 59 G N 3.945 112.543 108.800 -0.337 0.000 2.175 59 G HA2 -0.300 3.637 3.960 -0.038 0.000 0.265 59 G HA3 -0.300 3.637 3.960 -0.038 0.000 0.265 59 G C -0.143 174.755 174.900 -0.003 0.000 0.979 59 G CA 0.379 45.462 45.100 -0.029 0.000 0.663 59 G HN 0.769 nan 8.290 nan 0.000 0.533 60 N N 0.328 118.908 118.700 -0.200 0.000 2.898 60 N HA 0.423 5.141 4.740 -0.038 0.000 0.245 60 N C -0.629 174.778 175.510 -0.172 0.000 1.185 60 N CA -0.300 52.685 53.050 -0.107 0.000 0.879 60 N CB 0.342 38.751 38.487 -0.130 0.000 1.157 60 N HN 0.120 nan 8.380 nan 0.000 0.503 61 F N 0.949 120.795 119.950 -0.174 0.000 2.410 61 F HA 0.186 4.699 4.527 -0.024 0.000 0.334 61 F C 1.174 176.691 175.800 -0.472 0.000 1.134 61 F CA -0.410 57.334 58.000 -0.427 0.000 1.227 61 F CB 0.619 39.138 39.000 -0.801 0.000 1.194 61 F HN 0.234 nan 8.300 nan 0.000 0.571 62 N N 2.310 120.803 118.700 -0.344 0.000 2.623 62 N HA 0.226 4.943 4.740 -0.038 0.000 0.256 62 N C -0.713 174.700 175.510 -0.162 0.000 1.045 62 N CA -0.388 52.557 53.050 -0.175 0.000 0.863 62 N CB 0.098 38.561 38.487 -0.039 0.000 1.182 62 N HN 0.335 nan 8.380 nan 0.000 0.523 63 F N 1.404 121.469 119.950 0.192 0.000 2.695 63 F HA 0.375 4.885 4.527 -0.028 0.000 0.303 63 F C 2.016 177.932 175.800 0.194 0.000 1.091 63 F CA -0.087 58.039 58.000 0.209 0.000 1.300 63 F CB -0.173 38.929 39.000 0.171 0.000 1.071 63 F HN 0.560 nan 8.300 nan 0.000 0.578 64 A N 0.785 123.775 122.820 0.283 0.000 1.865 64 A HA -0.119 4.179 4.320 -0.038 0.000 0.217 64 A C 2.615 180.339 177.584 0.234 0.000 1.191 64 A CA 2.136 54.311 52.037 0.230 0.000 0.623 64 A CB -1.398 17.694 19.000 0.153 0.000 0.826 64 A HN 0.404 nan 8.150 nan 0.000 0.444 65 G N -0.868 108.046 108.800 0.192 0.000 2.404 65 G HA2 0.037 3.974 3.960 -0.038 0.000 0.215 65 G HA3 0.037 3.974 3.960 -0.038 0.000 0.215 65 G C 1.761 176.785 174.900 0.206 0.000 1.174 65 G CA 1.500 46.697 45.100 0.163 0.000 0.780 65 G HN 0.842 nan 8.290 nan 0.000 0.537 66 A N 1.052 124.018 122.820 0.244 0.000 1.902 66 A HA -0.041 4.257 4.320 -0.038 0.000 0.217 66 A C 2.096 179.773 177.584 0.154 0.000 1.181 66 A CA 2.096 54.253 52.037 0.201 0.000 0.623 66 A CB -0.425 18.786 19.000 0.351 0.000 0.818 66 A HN 0.269 nan 8.150 nan 0.000 0.443 67 D N -1.631 118.952 120.400 0.305 0.000 2.117 67 D HA -0.165 4.452 4.640 -0.038 0.000 0.197 67 D C 1.651 178.048 176.300 0.162 0.000 0.987 67 D CA 1.492 55.647 54.000 0.258 0.000 0.829 67 D CB -0.471 40.491 40.800 0.271 0.000 0.961 67 D HN 0.601 nan 8.370 nan 0.000 0.460 68 Y N 1.296 121.657 120.300 0.101 0.000 2.128 68 Y HA -0.196 4.331 4.550 -0.038 0.000 0.284 68 Y C 2.184 178.135 175.900 0.086 0.000 1.154 68 Y CA 1.271 59.423 58.100 0.085 0.000 1.149 68 Y CB -0.299 38.195 38.460 0.056 0.000 0.976 68 Y HN -0.054 nan 8.280 nan 0.000 0.505 69 L N -0.495 120.860 121.223 0.220 0.000 2.017 69 L HA -0.173 4.144 4.340 -0.038 0.000 0.208 69 L C 2.221 179.109 176.870 0.029 0.000 1.073 69 L CA 1.876 56.786 54.840 0.116 0.000 0.745 69 L CB -1.079 41.000 42.059 0.033 0.000 0.894 69 L HN 0.268 nan 8.230 nan 0.000 0.432 70 V N 0.675 120.545 119.914 -0.074 0.000 2.295 70 V HA -0.280 3.818 4.120 -0.038 0.000 0.246 70 V C 2.409 178.466 176.094 -0.063 0.000 1.049 70 V CA 1.952 64.173 62.300 -0.132 0.000 1.024 70 V CB -0.888 30.767 31.823 -0.281 0.000 0.648 70 V HN 0.546 nan 8.190 nan 0.000 0.447 71 N N -0.767 117.901 118.700 -0.053 0.000 2.084 71 N HA -0.265 4.452 4.740 -0.038 0.000 0.190 71 N C 1.627 177.067 175.510 -0.116 0.000 1.030 71 N CA 2.114 55.113 53.050 -0.085 0.000 0.849 71 N CB -0.403 38.020 38.487 -0.106 0.000 1.012 71 N HN 0.575 nan 8.380 nan 0.000 0.423 72 W N 1.102 122.219 121.300 -0.306 0.000 2.335 72 W HA -0.094 4.543 4.660 -0.039 0.000 0.311 72 W C 2.334 178.763 176.519 -0.151 0.000 1.213 72 W CA 2.437 59.623 57.345 -0.265 0.000 1.274 72 W CB -0.663 28.622 29.460 -0.292 0.000 1.148 72 W HN 0.205 nan 8.180 nan 0.000 0.498 73 A N 0.037 122.936 122.820 0.130 0.000 1.865 73 A HA -0.306 3.991 4.320 -0.038 0.000 0.217 73 A C 1.914 179.388 177.584 -0.184 0.000 1.191 73 A CA 2.107 54.146 52.037 0.002 0.000 0.623 73 A CB -1.066 17.962 19.000 0.045 0.000 0.826 73 A HN 0.532 nan 8.150 nan 0.000 0.444 74 Q N -0.889 118.822 119.800 -0.148 0.000 2.084 74 Q HA -0.243 4.074 4.340 -0.038 0.000 0.202 74 Q C 2.282 178.161 176.000 -0.200 0.000 0.978 74 Q CA 1.719 57.435 55.803 -0.145 0.000 0.844 74 Q CB -0.227 28.452 28.738 -0.099 0.000 0.898 74 Q HN 0.786 nan 8.270 nan 0.000 0.426 75 Q N 0.059 119.697 119.800 -0.270 0.000 2.226 75 Q HA -0.075 4.243 4.340 -0.038 0.000 0.204 75 Q C 1.001 176.773 176.000 -0.380 0.000 0.975 75 Q CA 0.791 56.411 55.803 -0.304 0.000 0.866 75 Q CB 0.179 28.712 28.738 -0.342 0.000 0.915 75 Q HN 0.334 nan 8.270 nan 0.000 0.440 76 N N -1.202 117.178 118.700 -0.533 0.000 2.204 76 N HA 0.096 4.813 4.740 -0.038 0.000 0.219 76 N C 0.116 175.435 175.510 -0.320 0.000 1.151 76 N CA 0.701 53.421 53.050 -0.550 0.000 0.867 76 N CB 1.626 39.461 38.487 -1.087 0.000 1.043 76 N HN 0.272 nan 8.380 nan 0.000 0.516 77 G N 1.779 110.442 108.800 -0.228 0.000 2.221 77 G HA2 -0.243 3.694 3.960 -0.038 0.000 0.265 77 G HA3 -0.243 3.694 3.960 -0.038 0.000 0.265 77 G C -0.245 174.606 174.900 -0.082 0.000 1.041 77 G CA 0.237 45.262 45.100 -0.126 0.000 0.807 77 G HN 0.085 nan 8.290 nan 0.000 0.502 78 K N 0.102 120.447 120.400 -0.093 0.000 2.182 78 K HA 0.599 4.896 4.320 -0.038 0.000 0.262 78 K C 1.046 177.619 176.600 -0.045 0.000 0.957 78 K CA -0.814 55.461 56.287 -0.020 0.000 0.842 78 K CB 1.637 34.173 32.500 0.059 0.000 1.099 78 K HN 0.269 nan 8.250 nan 0.000 0.438 79 L N 2.606 123.796 121.223 -0.055 0.000 2.473 79 L HA 0.333 4.650 4.340 -0.038 0.000 0.268 79 L C 0.415 177.179 176.870 -0.175 0.000 1.215 79 L CA -0.281 54.487 54.840 -0.120 0.000 0.823 79 L CB 0.080 42.043 42.059 -0.160 0.000 1.099 79 L HN 0.406 nan 8.230 nan 0.000 0.483 80 I N 1.143 121.581 120.570 -0.219 0.000 2.498 80 I HA 0.390 4.537 4.170 -0.038 0.000 0.290 80 I C -0.413 175.491 176.117 -0.355 0.000 1.032 80 I CA -0.510 60.627 61.300 -0.271 0.000 1.073 80 I CB 1.802 39.637 38.000 -0.275 0.000 1.251 80 I HN 0.485 nan 8.210 nan 0.000 0.426 81 R N 3.953 124.229 120.500 -0.373 0.000 2.265 81 R HA 0.497 4.815 4.340 -0.038 0.000 0.328 81 R C 0.117 176.142 176.300 -0.459 0.000 0.969 81 R CA -0.662 55.195 56.100 -0.405 0.000 0.832 81 R CB 1.650 31.751 30.300 -0.332 0.000 1.139 81 R HN 0.832 nan 8.270 nan 0.000 0.457 82 G N 1.388 109.704 108.800 -0.808 0.000 2.442 82 G HA2 0.151 4.089 3.960 -0.038 0.000 0.249 82 G HA3 0.151 4.089 3.960 -0.038 0.000 0.249 82 G C -0.861 173.925 174.900 -0.190 0.000 1.263 82 G CA 0.114 44.596 45.100 -1.029 0.000 0.846 82 G HN 0.697 nan 8.290 nan 0.000 0.555 83 H N -0.642 118.405 119.070 -0.037 0.000 3.128 83 H HA 0.546 5.079 4.556 -0.038 0.000 0.336 83 H C -0.994 174.458 175.328 0.208 0.000 1.026 83 H CA -0.268 55.842 56.048 0.103 0.000 1.376 83 H CB 2.026 31.815 29.762 0.045 0.000 1.882 83 H HN 0.690 nan 8.280 nan 0.000 0.479 84 T N 5.039 119.546 114.554 -0.079 0.000 2.956 84 T HA 0.288 4.616 4.350 -0.038 0.000 0.312 84 T C 0.498 175.272 174.700 0.123 0.000 1.151 84 T CA -0.659 61.358 62.100 -0.139 0.000 1.024 84 T CB 1.148 69.591 68.868 -0.708 0.000 1.140 84 T HN 0.577 nan 8.240 nan 0.000 0.473 85 L N 2.961 124.258 121.223 0.122 0.000 2.127 85 L HA 0.353 4.670 4.340 -0.038 0.000 0.203 85 L C 0.276 177.258 176.870 0.185 0.000 1.080 85 L CA 0.484 55.395 54.840 0.118 0.000 0.768 85 L CB 0.183 42.190 42.059 -0.086 0.000 0.924 85 L HN 0.373 nan 8.230 nan 0.000 0.444 86 V N -0.787 119.188 119.914 0.101 0.000 2.443 86 V HA 0.393 4.491 4.120 -0.038 0.000 0.293 86 V C -1.415 174.801 176.094 0.204 0.000 1.021 86 V CA -0.550 61.762 62.300 0.021 0.000 0.848 86 V CB 1.846 33.527 31.823 -0.237 0.000 0.998 86 V HN 0.254 nan 8.190 nan 0.000 0.424 87 W N 5.546 126.889 121.300 0.072 0.000 3.464 87 W HA 0.435 5.072 4.660 -0.039 0.000 0.292 87 W C 0.662 177.300 176.519 0.199 0.000 1.262 87 W CA -0.914 56.522 57.345 0.153 0.000 1.202 87 W CB 1.179 30.674 29.460 0.058 0.000 1.334 87 W HN 0.758 nan 8.180 nan 0.000 0.561 88 H N 0.770 119.862 119.070 0.037 0.000 2.535 88 H HA 0.300 4.834 4.556 -0.038 0.000 0.273 88 H C 0.049 175.061 175.328 -0.527 0.000 0.983 88 H CA 0.733 56.666 56.048 -0.191 0.000 1.238 88 H CB -0.027 29.680 29.762 -0.091 0.000 1.412 88 H HN 0.066 nan 8.280 nan 0.000 0.562 89 S N 0.759 115.407 115.700 -1.752 0.000 2.654 89 S HA 0.150 4.597 4.470 -0.038 0.000 0.283 89 S C 0.187 174.083 174.600 -1.173 0.000 1.180 89 S CA -0.686 56.592 58.200 -1.536 0.000 1.021 89 S CB 1.643 63.708 63.200 -1.892 0.000 1.018 89 S HN 0.428 nan 8.310 nan 0.000 0.532 90 Q N -0.467 118.936 119.800 -0.661 0.000 2.434 90 Q HA -0.222 4.096 4.340 -0.038 0.000 0.299 90 Q C -1.142 174.725 176.000 -0.222 0.000 1.286 90 Q CA 0.214 55.834 55.803 -0.305 0.000 0.872 90 Q CB -1.315 27.356 28.738 -0.111 0.000 1.193 90 Q HN 0.411 nan 8.270 nan 0.000 0.466 91 L N 0.339 121.350 121.223 -0.353 0.000 2.305 91 L HA 0.533 4.850 4.340 -0.038 0.000 0.284 91 L C -2.272 174.302 176.870 -0.495 0.000 1.013 91 L CA -1.913 52.637 54.840 -0.483 0.000 0.819 91 L CB 1.236 42.953 42.059 -0.569 0.000 1.227 91 L HN -0.190 nan 8.230 nan 0.000 0.417 92 P HA 0.148 nan 4.420 nan 0.000 0.267 92 P C 0.499 177.471 177.300 -0.547 0.000 1.200 92 P CA -0.012 62.813 63.100 -0.458 0.000 0.772 92 P CB 0.630 32.060 31.700 -0.449 0.000 0.855 93 S N 2.017 117.549 115.700 -0.280 0.000 2.419 93 S HA -0.160 4.288 4.470 -0.038 0.000 0.233 93 S C 1.736 176.223 174.600 -0.188 0.000 1.016 93 S CA 0.576 58.643 58.200 -0.221 0.000 0.974 93 S CB -1.208 61.932 63.200 -0.100 0.000 0.786 93 S HN 0.734 nan 8.310 nan 0.000 0.492 94 W N 2.023 123.234 121.300 -0.148 0.000 2.364 94 W HA -0.053 4.583 4.660 -0.040 0.000 0.281 94 W C 1.262 177.681 176.519 -0.166 0.000 1.219 94 W CA 0.864 58.135 57.345 -0.124 0.000 1.220 94 W CB -0.897 28.516 29.460 -0.078 0.000 1.127 94 W HN 0.207 nan 8.180 nan 0.000 0.556 95 V N 2.479 121.839 119.914 -0.924 0.000 2.331 95 V HA -0.258 3.840 4.120 -0.038 0.000 0.242 95 V C 2.911 178.632 176.094 -0.621 0.000 1.034 95 V CA 2.602 64.329 62.300 -0.956 0.000 1.027 95 V CB -1.145 29.745 31.823 -1.554 0.000 0.667 95 V HN 0.296 nan 8.190 nan 0.000 0.457 96 S N 1.250 116.593 115.700 -0.596 0.000 2.481 96 S HA -0.120 4.327 4.470 -0.038 0.000 0.231 96 S C 1.886 176.301 174.600 -0.310 0.000 0.996 96 S CA 1.141 59.055 58.200 -0.476 0.000 0.942 96 S CB -0.510 62.436 63.200 -0.423 0.000 0.768 96 S HN 0.703 nan 8.310 nan 0.000 0.520 97 S N 0.749 116.311 115.700 -0.229 0.000 2.558 97 S HA 0.293 4.740 4.470 -0.038 0.000 0.217 97 S C 0.512 175.048 174.600 -0.106 0.000 0.975 97 S CA -0.548 57.570 58.200 -0.135 0.000 0.912 97 S CB -0.768 62.386 63.200 -0.076 0.000 0.776 97 S HN 0.533 nan 8.310 nan 0.000 0.526 98 I N 3.172 123.664 120.570 -0.130 0.000 2.556 98 I HA 0.106 4.254 4.170 -0.038 0.000 0.284 98 I C 1.439 177.494 176.117 -0.102 0.000 1.114 98 I CA 0.025 61.277 61.300 -0.081 0.000 1.418 98 I CB 1.255 39.218 38.000 -0.060 0.000 1.394 98 I HN 0.338 nan 8.210 nan 0.000 0.552 99 T N -0.644 113.874 114.554 -0.061 0.000 3.003 99 T HA 0.123 4.450 4.350 -0.038 0.000 0.261 99 T C 0.116 174.795 174.700 -0.034 0.000 1.003 99 T CA -0.430 61.634 62.100 -0.059 0.000 0.917 99 T CB -0.139 68.699 68.868 -0.049 0.000 1.084 99 T HN 0.524 nan 8.240 nan 0.000 0.522 100 D N 1.298 121.689 120.400 -0.016 0.000 2.232 100 D HA 0.317 4.935 4.640 -0.038 0.000 0.242 100 D C 1.225 177.533 176.300 0.014 0.000 1.093 100 D CA -0.593 53.409 54.000 0.003 0.000 0.845 100 D CB 1.618 42.427 40.800 0.015 0.000 1.124 100 D HN 0.070 nan 8.370 nan 0.000 0.467 101 K N 3.156 123.568 120.400 0.019 0.000 2.009 101 K HA -0.217 4.081 4.320 -0.038 0.000 0.210 101 K C 1.239 177.872 176.600 0.056 0.000 1.049 101 K CA 1.324 57.632 56.287 0.036 0.000 0.929 101 K CB 0.044 32.567 32.500 0.038 0.000 0.714 101 K HN 0.455 nan 8.250 nan 0.000 0.440 102 N N -0.109 118.622 118.700 0.052 0.000 2.142 102 N HA -0.112 4.605 4.740 -0.038 0.000 0.186 102 N C 1.720 177.277 175.510 0.077 0.000 1.023 102 N CA 1.739 54.826 53.050 0.062 0.000 0.852 102 N CB -0.363 38.155 38.487 0.051 0.000 0.998 102 N HN 0.292 nan 8.380 nan 0.000 0.424 103 T N 2.032 116.628 114.554 0.070 0.000 2.652 103 T HA -0.135 4.193 4.350 -0.038 0.000 0.267 103 T C 1.983 176.758 174.700 0.124 0.000 1.039 103 T CA 0.786 62.940 62.100 0.090 0.000 1.153 103 T CB -0.334 68.578 68.868 0.073 0.000 0.863 103 T HN 0.066 nan 8.240 nan 0.000 0.428 104 L N 0.865 122.148 121.223 0.100 0.000 2.109 104 L HA -0.008 4.309 4.340 -0.038 0.000 0.207 104 L C 2.534 179.520 176.870 0.194 0.000 1.086 104 L CA 1.741 56.656 54.840 0.125 0.000 0.760 104 L CB -1.206 40.874 42.059 0.036 0.000 0.910 104 L HN 0.202 nan 8.230 nan 0.000 0.437 105 T N 0.097 114.746 114.554 0.157 0.000 2.684 105 T HA -0.156 4.172 4.350 -0.038 0.000 0.267 105 T C 1.681 176.482 174.700 0.168 0.000 1.036 105 T CA 1.714 63.912 62.100 0.164 0.000 1.148 105 T CB -0.311 68.630 68.868 0.122 0.000 0.863 105 T HN 0.351 nan 8.240 nan 0.000 0.436 106 N N 0.721 119.512 118.700 0.152 0.000 2.188 106 N HA -0.014 4.704 4.740 -0.038 0.000 0.184 106 N C 1.959 177.591 175.510 0.204 0.000 1.018 106 N CA 0.510 53.648 53.050 0.147 0.000 0.858 106 N CB -0.765 37.793 38.487 0.119 0.000 0.989 106 N HN 0.183 nan 8.380 nan 0.000 0.426 107 V N 1.697 121.772 119.914 0.268 0.000 2.295 107 V HA -0.207 3.890 4.120 -0.038 0.000 0.246 107 V C 2.404 178.768 176.094 0.451 0.000 1.049 107 V CA 1.479 64.021 62.300 0.404 0.000 1.024 107 V CB -0.425 31.692 31.823 0.488 0.000 0.648 107 V HN 0.322 nan 8.190 nan 0.000 0.447 108 M N -0.518 119.340 119.600 0.430 0.000 2.086 108 M HA -0.238 4.220 4.480 -0.038 0.000 0.261 108 M C 2.314 178.738 176.300 0.206 0.000 1.067 108 M CA 1.987 57.533 55.300 0.410 0.000 1.116 108 M CB -0.224 32.589 32.600 0.356 0.000 1.348 108 M HN 0.213 nan 8.290 nan 0.000 0.407 109 K N -0.009 120.485 120.400 0.157 0.000 2.063 109 K HA -0.207 4.090 4.320 -0.038 0.000 0.208 109 K C 1.739 178.375 176.600 0.059 0.000 1.048 109 K CA 1.887 58.218 56.287 0.073 0.000 0.928 109 K CB -0.418 32.122 32.500 0.067 0.000 0.713 109 K HN 0.379 nan 8.250 nan 0.000 0.442 110 N N 0.526 119.302 118.700 0.127 0.000 2.120 110 N HA -0.196 4.521 4.740 -0.038 0.000 0.188 110 N C 1.770 177.351 175.510 0.118 0.000 1.024 110 N CA 1.439 54.563 53.050 0.123 0.000 0.852 110 N CB -0.087 38.522 38.487 0.203 0.000 1.003 110 N HN 0.251 nan 8.380 nan 0.000 0.424 111 H N -0.226 118.875 119.070 0.052 0.000 2.321 111 H HA 0.048 4.583 4.556 -0.034 0.000 0.300 111 H C 1.953 177.157 175.328 -0.207 0.000 1.087 111 H CA 2.062 58.048 56.048 -0.103 0.000 1.319 111 H CB -0.238 29.110 29.762 -0.689 0.000 1.379 111 H HN 0.240 nan 8.280 nan 0.000 0.501 112 I N -0.410 120.058 120.570 -0.169 0.000 2.127 112 I HA -0.305 3.843 4.170 -0.038 0.000 0.241 112 I C 2.278 178.190 176.117 -0.342 0.000 1.075 112 I CA 1.874 62.998 61.300 -0.294 0.000 1.334 112 I CB -0.410 37.460 38.000 -0.218 0.000 1.040 112 I HN 0.342 nan 8.210 nan 0.000 0.405 113 T N -0.297 114.122 114.554 -0.225 0.000 2.821 113 T HA -0.142 4.186 4.350 -0.038 0.000 0.267 113 T C 1.892 176.431 174.700 -0.269 0.000 1.046 113 T CA 1.873 63.844 62.100 -0.215 0.000 1.139 113 T CB -0.311 68.478 68.868 -0.132 0.000 0.871 113 T HN 0.369 nan 8.240 nan 0.000 0.454 114 T N 2.322 116.696 114.554 -0.300 0.000 2.708 114 T HA -0.018 4.310 4.350 -0.038 0.000 0.266 114 T C 1.877 176.319 174.700 -0.430 0.000 1.037 114 T CA 0.860 62.711 62.100 -0.416 0.000 1.146 114 T CB -0.394 68.073 68.868 -0.668 0.000 0.865 114 T HN 0.081 nan 8.240 nan 0.000 0.435 115 L N 0.631 121.620 121.223 -0.391 0.000 2.017 115 L HA 0.067 4.384 4.340 -0.038 0.000 0.208 115 L C 2.538 179.258 176.870 -0.250 0.000 1.073 115 L CA 1.679 56.371 54.840 -0.247 0.000 0.745 115 L CB -0.741 41.179 42.059 -0.232 0.000 0.894 115 L HN 0.286 nan 8.230 nan 0.000 0.432 116 M N -1.796 117.534 119.600 -0.451 0.000 2.229 116 M HA -0.150 4.308 4.480 -0.038 0.000 0.264 116 M C 2.063 178.284 176.300 -0.132 0.000 1.063 116 M CA 1.550 56.647 55.300 -0.338 0.000 1.114 116 M CB -0.619 31.654 32.600 -0.545 0.000 1.387 116 M HN 0.224 nan 8.290 nan 0.000 0.420 117 T N -0.187 114.234 114.554 -0.222 0.000 2.857 117 T HA -0.110 4.217 4.350 -0.038 0.000 0.266 117 T C 1.787 176.330 174.700 -0.262 0.000 1.048 117 T CA 1.040 63.022 62.100 -0.197 0.000 1.139 117 T CB -0.266 68.478 68.868 -0.206 0.000 0.874 117 T HN 0.373 nan 8.240 nan 0.000 0.455 118 R N 0.058 120.288 120.500 -0.450 0.000 2.105 118 R HA -0.103 4.215 4.340 -0.038 0.000 0.239 118 R C 0.864 176.786 176.300 -0.631 0.000 1.135 118 R CA 1.442 57.108 56.100 -0.722 0.000 0.967 118 R CB -0.125 29.405 30.300 -1.284 0.000 0.861 118 R HN 0.407 nan 8.270 nan 0.000 0.442 119 Y N 0.438 120.717 120.300 -0.035 0.000 2.658 119 Y HA 0.272 4.806 4.550 -0.027 0.000 0.276 119 Y C -0.055 175.884 175.900 0.065 0.000 1.167 119 Y CA -0.624 57.499 58.100 0.039 0.000 1.230 119 Y CB -0.133 38.410 38.460 0.138 0.000 1.144 119 Y HN -0.115 nan 8.280 nan 0.000 0.529 120 K N 0.720 121.175 120.400 0.091 0.000 2.511 120 K HA 0.183 4.480 4.320 -0.038 0.000 0.280 120 K C 1.311 177.959 176.600 0.080 0.000 1.008 120 K CA 1.320 57.656 56.287 0.082 0.000 1.050 120 K CB -0.097 32.406 32.500 0.005 0.000 0.889 120 K HN 0.624 nan 8.250 nan 0.000 0.484 121 G N 3.590 112.446 108.800 0.094 0.000 2.184 121 G HA2 -0.303 3.634 3.960 -0.038 0.000 0.264 121 G HA3 -0.303 3.634 3.960 -0.038 0.000 0.264 121 G C 0.524 175.458 174.900 0.056 0.000 0.975 121 G CA 0.734 45.872 45.100 0.065 0.000 0.642 121 G HN 0.733 nan 8.290 nan 0.000 0.536 122 K N -0.637 119.809 120.400 0.076 0.000 2.355 122 K HA 0.368 4.665 4.320 -0.038 0.000 0.198 122 K C 0.342 176.932 176.600 -0.017 0.000 1.039 122 K CA 0.028 56.336 56.287 0.035 0.000 1.075 122 K CB 0.903 33.439 32.500 0.060 0.000 0.870 122 K HN 0.322 nan 8.250 nan 0.000 0.540 123 I N 2.014 122.583 120.570 -0.002 0.000 2.389 123 I HA 0.170 4.317 4.170 -0.038 0.000 0.288 123 I C 1.251 177.318 176.117 -0.084 0.000 0.999 123 I CA -0.527 60.696 61.300 -0.128 0.000 1.129 123 I CB 1.607 39.469 38.000 -0.230 0.000 1.288 123 I HN 0.108 nan 8.210 nan 0.000 0.444 124 R N 5.170 125.593 120.500 -0.127 0.000 2.090 124 R HA 0.308 4.625 4.340 -0.038 0.000 0.228 124 R C 0.355 176.660 176.300 0.008 0.000 1.110 124 R CA 1.012 57.084 56.100 -0.047 0.000 0.973 124 R CB 0.313 30.571 30.300 -0.070 0.000 0.869 124 R HN 0.603 nan 8.270 nan 0.000 0.440 125 A N -0.527 122.237 122.820 -0.094 0.000 2.589 125 A HA 0.548 4.845 4.320 -0.038 0.000 0.296 125 A C -2.201 175.308 177.584 -0.125 0.000 1.062 125 A CA -0.867 51.179 52.037 0.016 0.000 0.686 125 A CB 0.782 19.749 19.000 -0.055 0.000 1.282 125 A HN 0.313 nan 8.150 nan 0.000 0.404 126 W N 1.048 122.399 121.300 0.085 0.000 2.656 126 W HA 0.453 5.088 4.660 -0.040 0.000 0.327 126 W C -0.909 175.661 176.519 0.085 0.000 1.041 126 W CA -0.151 57.225 57.345 0.052 0.000 1.229 126 W CB 1.924 31.405 29.460 0.034 0.000 1.397 126 W HN 0.589 nan 8.180 nan 0.000 0.479 127 D N 3.270 123.845 120.400 0.292 0.000 2.416 127 D HA 0.040 4.658 4.640 -0.038 0.000 0.240 127 D C 1.130 177.526 176.300 0.160 0.000 1.250 127 D CA 0.271 54.407 54.000 0.227 0.000 0.967 127 D CB 1.145 42.046 40.800 0.169 0.000 1.059 127 D HN 0.124 nan 8.370 nan 0.000 0.512 128 V N 1.909 121.863 119.914 0.067 0.000 2.379 128 V HA -0.101 3.997 4.120 -0.038 0.000 0.245 128 V C 1.076 177.034 176.094 -0.225 0.000 1.044 128 V CA 0.961 63.126 62.300 -0.225 0.000 1.036 128 V CB 0.155 31.527 31.823 -0.752 0.000 0.664 128 V HN 0.267 nan 8.190 nan 0.000 0.453 129 V N 0.883 120.722 119.914 -0.124 0.000 2.540 129 V HA 0.495 4.592 4.120 -0.038 0.000 0.302 129 V C -0.791 175.365 176.094 0.104 0.000 1.035 129 V CA -0.704 61.604 62.300 0.013 0.000 0.873 129 V CB 1.782 33.636 31.823 0.053 0.000 0.992 129 V HN 0.411 nan 8.190 nan 0.000 0.428 130 N N 2.306 121.058 118.700 0.086 0.000 2.321 130 N HA 0.400 5.117 4.740 -0.038 0.000 0.299 130 N C -0.157 175.496 175.510 0.239 0.000 1.048 130 N CA -0.428 52.611 53.050 -0.018 0.000 0.836 130 N CB 1.367 39.505 38.487 -0.583 0.000 1.269 130 N HN 0.747 nan 8.380 nan 0.000 0.486 131 E N 0.831 121.209 120.200 0.298 0.000 2.320 131 E HA -0.246 4.081 4.350 -0.038 0.000 0.234 131 E C -0.085 176.781 176.600 0.443 0.000 1.183 131 E CA 0.551 57.233 56.400 0.469 0.000 0.713 131 E CB -1.388 28.778 29.700 0.776 0.000 1.226 131 E HN 0.606 nan 8.360 nan 0.000 0.382 132 A N -0.352 122.690 122.820 0.370 0.000 2.167 132 A HA 0.137 4.434 4.320 -0.038 0.000 0.214 132 A C 0.414 177.985 177.584 -0.022 0.000 1.151 132 A CA 0.589 52.751 52.037 0.208 0.000 0.735 132 A CB 0.155 19.222 19.000 0.113 0.000 0.802 132 A HN 0.223 nan 8.150 nan 0.000 0.467 133 F N 0.542 120.588 119.950 0.160 0.000 2.450 133 F HA 0.367 4.871 4.527 -0.038 0.000 0.332 133 F C 0.416 176.245 175.800 0.047 0.000 1.093 133 F CA -1.127 56.931 58.000 0.095 0.000 1.003 133 F CB 0.943 39.980 39.000 0.061 0.000 1.151 133 F HN -0.010 nan 8.300 nan 0.000 0.474 134 N N 1.672 120.485 118.700 0.189 0.000 2.354 134 N HA 0.035 4.753 4.740 -0.038 0.000 0.246 134 N C 1.040 176.619 175.510 0.116 0.000 1.285 134 N CA -0.135 52.990 53.050 0.126 0.000 0.925 134 N CB 0.615 39.149 38.487 0.078 0.000 1.174 134 N HN 0.552 nan 8.380 nan 0.000 0.478 135 E N 0.484 120.734 120.200 0.083 0.000 2.204 135 E HA -0.170 4.157 4.350 -0.038 0.000 0.195 135 E C 0.685 177.209 176.600 -0.126 0.000 0.990 135 E CA 1.028 57.451 56.400 0.038 0.000 0.821 135 E CB -0.229 29.549 29.700 0.130 0.000 0.750 135 E HN 0.618 nan 8.360 nan 0.000 0.477 136 D N -0.914 119.450 120.400 -0.060 0.000 2.349 136 D HA 0.037 4.654 4.640 -0.038 0.000 0.224 136 D C 1.326 177.596 176.300 -0.049 0.000 1.029 136 D CA 0.825 54.771 54.000 -0.091 0.000 0.879 136 D CB 0.062 40.835 40.800 -0.044 0.000 0.906 136 D HN 0.180 nan 8.370 nan 0.000 0.528 137 G N 0.041 108.859 108.800 0.030 0.000 2.217 137 G HA2 -0.289 3.648 3.960 -0.038 0.000 0.246 137 G HA3 -0.289 3.648 3.960 -0.038 0.000 0.246 137 G C 0.480 175.535 174.900 0.259 0.000 0.990 137 G CA 0.384 45.564 45.100 0.133 0.000 0.627 137 G HN 0.829 nan 8.290 nan 0.000 0.522 138 S N 0.268 116.050 115.700 0.137 0.000 2.600 138 S HA 0.665 5.112 4.470 -0.038 0.000 0.265 138 S C 0.576 175.205 174.600 0.049 0.000 1.325 138 S CA -0.611 57.639 58.200 0.084 0.000 1.002 138 S CB 1.205 64.428 63.200 0.038 0.000 0.921 138 S HN 0.701 nan 8.310 nan 0.000 0.554 139 L N 1.589 122.786 121.223 -0.042 0.000 2.367 139 L HA 0.337 4.654 4.340 -0.038 0.000 0.275 139 L C 1.223 178.077 176.870 -0.027 0.000 1.129 139 L CA -0.488 54.278 54.840 -0.123 0.000 0.839 139 L CB 0.342 42.362 42.059 -0.065 0.000 1.133 139 L HN 0.732 nan 8.230 nan 0.000 0.453 140 R N 2.993 123.480 120.500 -0.022 0.000 2.538 140 R HA -0.021 4.296 4.340 -0.038 0.000 0.282 140 R C -0.264 176.020 176.300 -0.027 0.000 1.009 140 R CA -0.419 55.670 56.100 -0.018 0.000 1.063 140 R CB 0.507 30.787 30.300 -0.034 0.000 0.945 140 R HN 0.510 nan 8.270 nan 0.000 0.414 141 Q N 3.533 123.303 119.800 -0.050 0.000 2.409 141 Q HA 0.029 4.346 4.340 -0.038 0.000 0.240 141 Q C -0.069 175.865 176.000 -0.109 0.000 1.226 141 Q CA 0.373 56.139 55.803 -0.062 0.000 0.895 141 Q CB 0.770 29.476 28.738 -0.053 0.000 1.491 141 Q HN 0.671 nan 8.270 nan 0.000 0.509 142 T N -2.947 111.539 114.554 -0.115 0.000 2.926 142 T HA 0.304 4.631 4.350 -0.038 0.000 0.289 142 T C 0.999 175.551 174.700 -0.246 0.000 1.054 142 T CA -0.712 61.296 62.100 -0.153 0.000 1.015 142 T CB 1.433 70.275 68.868 -0.045 0.000 1.167 142 T HN 0.150 nan 8.240 nan 0.000 0.526 143 V N 0.548 120.228 119.914 -0.390 0.000 2.392 143 V HA -0.071 4.026 4.120 -0.038 0.000 0.249 143 V C 2.033 177.789 176.094 -0.564 0.000 1.059 143 V CA 1.949 63.940 62.300 -0.515 0.000 1.051 143 V CB -1.237 30.174 31.823 -0.688 0.000 0.658 143 V HN 0.827 nan 8.190 nan 0.000 0.455 144 F N -0.441 119.265 119.950 -0.405 0.000 2.102 144 F HA -0.124 4.381 4.527 -0.037 0.000 0.298 144 F C 2.092 177.534 175.800 -0.596 0.000 1.105 144 F CA 1.953 59.598 58.000 -0.591 0.000 1.239 144 F CB -1.109 37.298 39.000 -0.989 0.000 0.991 144 F HN 0.213 nan 8.300 nan 0.000 0.474 145 L N 0.490 121.463 121.223 -0.416 0.000 2.056 145 L HA -0.168 4.150 4.340 -0.038 0.000 0.207 145 L C 2.016 178.870 176.870 -0.027 0.000 1.078 145 L CA 1.788 56.582 54.840 -0.076 0.000 0.749 145 L CB -0.889 41.193 42.059 0.039 0.000 0.901 145 L HN 0.001 nan 8.230 nan 0.000 0.433 146 N N -1.029 117.614 118.700 -0.095 0.000 2.216 146 N HA -0.083 4.635 4.740 -0.038 0.000 0.183 146 N C 1.730 177.206 175.510 -0.057 0.000 1.017 146 N CA 1.624 54.632 53.050 -0.070 0.000 0.861 146 N CB -0.100 38.326 38.487 -0.102 0.000 0.986 146 N HN 0.290 nan 8.380 nan 0.000 0.428 147 V N 0.594 120.457 119.914 -0.086 0.000 2.672 147 V HA 0.119 4.216 4.120 -0.038 0.000 0.242 147 V C 2.041 178.135 176.094 -0.001 0.000 1.059 147 V CA 0.643 62.907 62.300 -0.060 0.000 1.081 147 V CB 0.098 31.855 31.823 -0.109 0.000 0.752 147 V HN 0.105 nan 8.190 nan 0.000 0.472 148 I N -0.423 120.164 120.570 0.029 0.000 2.494 148 I HA 0.396 4.544 4.170 -0.038 0.000 0.250 148 I C 1.296 177.488 176.117 0.125 0.000 1.112 148 I CA 1.127 62.488 61.300 0.102 0.000 1.438 148 I CB -0.149 37.960 38.000 0.181 0.000 1.111 148 I HN 0.480 nan 8.210 nan 0.000 0.431 149 G N 0.742 109.627 108.800 0.142 0.000 2.483 149 G HA2 -0.167 3.770 3.960 -0.038 0.000 0.521 149 G HA3 -0.167 3.770 3.960 -0.038 0.000 0.521 149 G C 0.319 175.374 174.900 0.259 0.000 1.278 149 G CA -0.302 44.892 45.100 0.157 0.000 0.965 149 G HN 0.083 nan 8.290 nan 0.000 0.504 150 E N -0.105 120.214 120.200 0.200 0.000 2.171 150 E HA -0.144 4.184 4.350 -0.038 0.000 0.197 150 E C 1.833 178.536 176.600 0.171 0.000 0.997 150 E CA 1.699 58.221 56.400 0.204 0.000 0.810 150 E CB -0.172 29.624 29.700 0.160 0.000 0.738 150 E HN 0.498 nan 8.360 nan 0.000 0.467 151 D N 0.029 120.523 120.400 0.156 0.000 2.350 151 D HA -0.139 4.478 4.640 -0.038 0.000 0.216 151 D C 1.708 178.066 176.300 0.097 0.000 0.968 151 D CA 0.449 54.515 54.000 0.109 0.000 0.894 151 D CB -0.434 40.430 40.800 0.107 0.000 0.909 151 D HN 0.474 nan 8.370 nan 0.000 0.520 152 Y N -0.067 120.267 120.300 0.057 0.000 2.274 152 Y HA -0.108 4.418 4.550 -0.039 0.000 0.290 152 Y C 1.925 177.811 175.900 -0.023 0.000 1.145 152 Y CA 0.941 59.067 58.100 0.043 0.000 1.203 152 Y CB -0.588 37.932 38.460 0.100 0.000 0.984 152 Y HN -0.056 nan 8.280 nan 0.000 0.533 153 I N 0.847 121.001 120.570 -0.694 0.000 2.193 153 I HA -0.105 4.042 4.170 -0.038 0.000 0.240 153 I C -0.456 175.469 176.117 -0.320 0.000 1.084 153 I CA 0.718 61.600 61.300 -0.697 0.000 1.365 153 I CB -1.488 35.880 38.000 -1.053 0.000 1.064 153 I HN 0.137 nan 8.210 nan 0.000 0.410 154 P HA -0.220 nan 4.420 nan 0.000 0.217 154 P C 1.842 179.131 177.300 -0.019 0.000 1.162 154 P CA 1.835 64.863 63.100 -0.120 0.000 0.901 154 P CB -0.033 31.642 31.700 -0.041 0.000 0.793 155 I N -1.088 119.476 120.570 -0.009 0.000 2.179 155 I HA -0.263 3.884 4.170 -0.038 0.000 0.242 155 I C 2.369 178.481 176.117 -0.009 0.000 1.088 155 I CA 1.515 62.827 61.300 0.019 0.000 1.357 155 I CB -0.868 37.167 38.000 0.059 0.000 1.051 155 I HN -0.088 nan 8.210 nan 0.000 0.409 156 A N 0.816 123.605 122.820 -0.052 0.000 1.883 156 A HA -0.227 4.070 4.320 -0.038 0.000 0.217 156 A C 2.112 179.554 177.584 -0.237 0.000 1.186 156 A CA 1.740 53.680 52.037 -0.162 0.000 0.624 156 A CB -1.058 17.785 19.000 -0.261 0.000 0.822 156 A HN 0.342 nan 8.150 nan 0.000 0.444 157 F N -0.785 119.080 119.950 -0.141 0.000 2.146 157 F HA -0.118 4.386 4.527 -0.037 0.000 0.298 157 F C 2.643 178.397 175.800 -0.077 0.000 1.096 157 F CA 1.726 59.657 58.000 -0.114 0.000 1.275 157 F CB -0.409 38.501 39.000 -0.151 0.000 1.008 157 F HN 0.218 nan 8.300 nan 0.000 0.480 158 Q N 0.109 119.963 119.800 0.091 0.000 2.124 158 Q HA -0.137 4.180 4.340 -0.038 0.000 0.202 158 Q C 2.089 178.094 176.000 0.009 0.000 0.977 158 Q CA 2.264 58.096 55.803 0.047 0.000 0.850 158 Q CB -0.586 28.173 28.738 0.035 0.000 0.901 158 Q HN 0.282 nan 8.270 nan 0.000 0.429 159 T N -0.021 114.521 114.554 -0.021 0.000 2.777 159 T HA -0.111 4.216 4.350 -0.038 0.000 0.266 159 T C 1.720 176.368 174.700 -0.087 0.000 1.040 159 T CA 1.229 63.299 62.100 -0.050 0.000 1.141 159 T CB -0.547 68.287 68.868 -0.056 0.000 0.868 159 T HN 0.440 nan 8.240 nan 0.000 0.444 160 A N 1.984 124.730 122.820 -0.123 0.000 1.883 160 A HA -0.150 4.147 4.320 -0.038 0.000 0.217 160 A C 2.255 179.799 177.584 -0.067 0.000 1.186 160 A CA 2.122 54.065 52.037 -0.158 0.000 0.624 160 A CB -0.603 18.271 19.000 -0.210 0.000 0.822 160 A HN 0.350 nan 8.150 nan 0.000 0.444 161 R N 0.269 120.768 120.500 -0.001 0.000 2.091 161 R HA -0.085 4.232 4.340 -0.038 0.000 0.238 161 R C 2.070 178.374 176.300 0.006 0.000 1.136 161 R CA 2.091 58.209 56.100 0.030 0.000 0.959 161 R CB -0.876 29.455 30.300 0.053 0.000 0.856 161 R HN 0.401 nan 8.270 nan 0.000 0.437 162 A N -0.133 122.680 122.820 -0.011 0.000 1.969 162 A HA 0.030 4.327 4.320 -0.038 0.000 0.218 162 A C 2.315 179.878 177.584 -0.034 0.000 1.169 162 A CA 1.609 53.636 52.037 -0.018 0.000 0.635 162 A CB -0.820 18.168 19.000 -0.020 0.000 0.810 162 A HN 0.508 nan 8.150 nan 0.000 0.445 163 A N -1.343 121.441 122.820 -0.060 0.000 1.898 163 A HA 0.137 4.435 4.320 -0.038 0.000 0.214 163 A C 0.829 178.381 177.584 -0.053 0.000 1.183 163 A CA 1.504 53.490 52.037 -0.085 0.000 0.622 163 A CB 0.040 18.948 19.000 -0.153 0.000 0.824 163 A HN 0.392 nan 8.150 nan 0.000 0.444 164 D N -2.110 118.277 120.400 -0.023 0.000 2.319 164 D HA 0.225 4.842 4.640 -0.038 0.000 0.237 164 D C -2.469 173.866 176.300 0.060 0.000 1.353 164 D CA -1.351 52.669 54.000 0.033 0.000 0.992 164 D CB 1.370 42.223 40.800 0.088 0.000 1.368 164 D HN -0.008 nan 8.370 nan 0.000 0.564 165 P HA -0.047 nan 4.420 nan 0.000 0.230 165 P C 0.899 178.243 177.300 0.073 0.000 1.158 165 P CA 0.423 63.557 63.100 0.056 0.000 0.769 165 P CB 0.369 32.091 31.700 0.038 0.000 0.807 166 N N 0.023 118.772 118.700 0.081 0.000 2.409 166 N HA -0.012 4.706 4.740 -0.038 0.000 0.179 166 N C 0.426 176.006 175.510 0.117 0.000 1.032 166 N CA -0.056 53.046 53.050 0.086 0.000 0.898 166 N CB 0.065 38.596 38.487 0.075 0.000 0.971 166 N HN -0.001 nan 8.380 nan 0.000 0.441 167 A N 1.479 124.396 122.820 0.162 0.000 2.401 167 A HA 0.221 4.518 4.320 -0.038 0.000 0.259 167 A C -0.121 177.598 177.584 0.226 0.000 1.103 167 A CA -0.255 51.915 52.037 0.222 0.000 0.789 167 A CB 0.462 19.696 19.000 0.390 0.000 1.035 167 A HN 0.099 nan 8.150 nan 0.000 0.491 168 K N 2.434 122.981 120.400 0.246 0.000 2.349 168 K HA 0.253 4.550 4.320 -0.038 0.000 0.288 168 K C -0.726 176.123 176.600 0.415 0.000 1.058 168 K CA 0.247 56.705 56.287 0.286 0.000 0.953 168 K CB 0.702 33.405 32.500 0.338 0.000 0.997 168 K HN 0.598 nan 8.250 nan 0.000 0.477 169 L N 4.881 126.306 121.223 0.337 0.000 2.260 169 L HA 0.275 4.592 4.340 -0.038 0.000 0.289 169 L C -0.392 176.768 176.870 0.484 0.000 1.057 169 L CA -0.715 54.388 54.840 0.439 0.000 0.811 169 L CB -0.008 42.314 42.059 0.439 0.000 1.184 169 L HN 0.383 nan 8.230 nan 0.000 0.429 170 Y N 3.218 123.732 120.300 0.357 0.000 2.387 170 Y HA 0.463 4.989 4.550 -0.039 0.000 0.336 170 Y C 0.154 176.307 175.900 0.421 0.000 1.067 170 Y CA -0.653 57.634 58.100 0.312 0.000 1.114 170 Y CB 2.109 40.690 38.460 0.202 0.000 1.208 170 Y HN 0.415 nan 8.280 nan 0.000 0.458 171 I N 3.316 124.180 120.570 0.489 0.000 2.359 171 I HA 0.343 4.490 4.170 -0.038 0.000 0.294 171 I C -1.014 175.300 176.117 0.328 0.000 0.987 171 I CA -0.350 61.208 61.300 0.429 0.000 1.225 171 I CB 0.605 38.818 38.000 0.355 0.000 1.366 171 I HN 0.689 nan 8.210 nan 0.000 0.466 172 N N 5.354 124.215 118.700 0.268 0.000 2.284 172 N HA 0.503 5.220 4.740 -0.038 0.000 0.300 172 N C -1.708 173.903 175.510 0.169 0.000 1.047 172 N CA -0.379 52.787 53.050 0.194 0.000 0.821 172 N CB 1.371 39.938 38.487 0.133 0.000 1.337 172 N HN 0.566 nan 8.380 nan 0.000 0.482 173 D N 0.196 120.679 120.400 0.139 0.000 2.653 173 D HA 0.219 4.836 4.640 -0.038 0.000 0.258 173 D C -1.344 175.039 176.300 0.138 0.000 1.252 173 D CA -0.289 53.798 54.000 0.146 0.000 0.777 173 D CB 0.926 41.798 40.800 0.120 0.000 1.339 173 D HN 0.418 nan 8.370 nan 0.000 0.422 174 Y N -0.343 120.035 120.300 0.129 0.000 2.596 174 Y HA 0.549 5.076 4.550 -0.038 0.000 0.326 174 Y C 0.639 176.609 175.900 0.117 0.000 1.167 174 Y CA -0.878 57.292 58.100 0.117 0.000 1.246 174 Y CB 0.383 38.956 38.460 0.187 0.000 1.347 174 Y HN 0.263 nan 8.280 nan 0.000 0.515 175 N N 0.277 119.098 118.700 0.201 0.000 2.740 175 N HA -0.184 4.533 4.740 -0.038 0.000 0.248 175 N C -0.882 174.624 175.510 -0.007 0.000 1.062 175 N CA 1.105 54.171 53.050 0.027 0.000 0.704 175 N CB -1.349 37.159 38.487 0.035 0.000 0.968 175 N HN 0.818 nan 8.380 nan 0.000 0.547 176 L N -0.806 120.419 121.223 0.002 0.000 3.034 176 L HA 0.221 4.538 4.340 -0.038 0.000 0.245 176 L C 0.598 177.460 176.870 -0.014 0.000 1.295 176 L CA -0.204 54.637 54.840 0.001 0.000 1.068 176 L CB 0.285 42.335 42.059 -0.015 0.000 1.426 176 L HN -0.041 nan 8.230 nan 0.000 0.531 177 D N -0.800 119.575 120.400 -0.042 0.000 2.379 177 D HA 0.055 4.672 4.640 -0.038 0.000 0.208 177 D C 0.739 177.010 176.300 -0.048 0.000 1.065 177 D CA 0.403 54.374 54.000 -0.048 0.000 0.848 177 D CB 1.170 41.934 40.800 -0.060 0.000 0.949 177 D HN 0.143 nan 8.370 nan 0.000 0.509 178 S N -0.202 115.474 115.700 -0.041 0.000 2.532 178 S HA 0.533 4.980 4.470 -0.038 0.000 0.299 178 S C 0.674 175.298 174.600 0.040 0.000 1.105 178 S CA -0.497 57.698 58.200 -0.008 0.000 1.018 178 S CB 1.811 64.998 63.200 -0.022 0.000 1.021 178 S HN 0.016 nan 8.310 nan 0.000 0.483 179 A N 3.186 126.021 122.820 0.025 0.000 2.066 179 A HA 0.050 4.348 4.320 -0.038 0.000 0.218 179 A C 1.981 179.587 177.584 0.036 0.000 1.157 179 A CA 1.567 53.618 52.037 0.022 0.000 0.670 179 A CB -0.656 18.348 19.000 0.007 0.000 0.804 179 A HN 1.244 nan 8.150 nan 0.000 0.453 180 S N -2.388 113.347 115.700 0.059 0.000 2.548 180 S HA 0.146 4.593 4.470 -0.038 0.000 0.215 180 S C 0.340 175.002 174.600 0.104 0.000 0.976 180 S CA -0.386 57.850 58.200 0.061 0.000 0.908 180 S CB -0.465 62.767 63.200 0.053 0.000 0.781 180 S HN 0.401 nan 8.310 nan 0.000 0.519 181 Y N 3.662 123.949 120.300 -0.021 0.000 2.335 181 Y HA 0.383 4.910 4.550 -0.038 0.000 0.331 181 Y C -1.975 173.905 175.900 -0.034 0.000 1.094 181 Y CA -2.263 55.825 58.100 -0.020 0.000 1.253 181 Y CB 1.025 39.475 38.460 -0.017 0.000 1.203 181 Y HN 0.002 nan 8.280 nan 0.000 0.508 182 P HA -0.218 nan 4.420 nan 0.000 0.216 182 P C 1.207 178.366 177.300 -0.235 0.000 1.150 182 P CA 1.935 64.866 63.100 -0.281 0.000 0.843 182 P CB 0.238 31.740 31.700 -0.330 0.000 0.787 183 K N -0.784 119.435 120.400 -0.302 0.000 2.057 183 K HA -0.105 4.192 4.320 -0.038 0.000 0.207 183 K C 1.781 178.296 176.600 -0.142 0.000 1.049 183 K CA 1.805 58.008 56.287 -0.141 0.000 0.931 183 K CB -0.434 32.084 32.500 0.030 0.000 0.714 183 K HN 0.095 nan 8.250 nan 0.000 0.440 184 T N 1.150 115.695 114.554 -0.015 0.000 2.708 184 T HA -0.150 4.177 4.350 -0.038 0.000 0.266 184 T C 1.791 176.427 174.700 -0.106 0.000 1.037 184 T CA 1.353 63.424 62.100 -0.048 0.000 1.146 184 T CB -0.178 68.708 68.868 0.031 0.000 0.865 184 T HN 0.369 nan 8.240 nan 0.000 0.435 185 Q N 0.765 120.512 119.800 -0.088 0.000 2.124 185 Q HA 0.035 4.352 4.340 -0.038 0.000 0.202 185 Q C 2.742 178.660 176.000 -0.138 0.000 0.977 185 Q CA 1.315 57.061 55.803 -0.095 0.000 0.850 185 Q CB -0.347 28.348 28.738 -0.072 0.000 0.901 185 Q HN 0.564 nan 8.270 nan 0.000 0.429 186 A N 1.157 123.872 122.820 -0.175 0.000 1.873 186 A HA -0.175 4.122 4.320 -0.038 0.000 0.215 186 A C 2.057 179.449 177.584 -0.321 0.000 1.186 186 A CA 1.089 53.014 52.037 -0.186 0.000 0.616 186 A CB -0.668 18.265 19.000 -0.111 0.000 0.823 186 A HN 0.426 nan 8.150 nan 0.000 0.442 187 I N -0.376 119.837 120.570 -0.596 0.000 2.286 187 I HA -0.196 3.951 4.170 -0.038 0.000 0.248 187 I C 2.176 178.149 176.117 -0.239 0.000 1.115 187 I CA 1.160 62.067 61.300 -0.655 0.000 1.392 187 I CB 0.029 37.600 38.000 -0.716 0.000 1.065 187 I HN 0.167 nan 8.210 nan 0.000 0.418 188 V N 1.377 121.179 119.914 -0.186 0.000 2.261 188 V HA -0.327 3.770 4.120 -0.038 0.000 0.246 188 V C 2.283 178.308 176.094 -0.115 0.000 1.047 188 V CA 2.412 64.644 62.300 -0.114 0.000 1.015 188 V CB -1.110 30.657 31.823 -0.093 0.000 0.642 188 V HN 0.563 nan 8.190 nan 0.000 0.446 189 N N 0.330 118.949 118.700 -0.135 0.000 2.061 189 N HA -0.214 4.504 4.740 -0.038 0.000 0.193 189 N C 1.921 177.305 175.510 -0.211 0.000 1.030 189 N CA 1.689 54.653 53.050 -0.143 0.000 0.856 189 N CB -0.169 38.239 38.487 -0.131 0.000 1.023 189 N HN 0.214 nan 8.380 nan 0.000 0.424 190 R N -0.038 120.296 120.500 -0.277 0.000 2.090 190 R HA 0.071 4.388 4.340 -0.038 0.000 0.228 190 R C 2.185 178.174 176.300 -0.519 0.000 1.110 190 R CA 0.560 56.289 56.100 -0.618 0.000 0.973 190 R CB -1.040 28.816 30.300 -0.740 0.000 0.869 190 R HN 0.215 nan 8.270 nan 0.000 0.440 191 V N 1.728 121.593 119.914 -0.081 0.000 2.358 191 V HA -0.230 3.868 4.120 -0.038 0.000 0.246 191 V C 2.275 178.391 176.094 0.036 0.000 1.047 191 V CA 1.644 64.035 62.300 0.152 0.000 1.035 191 V CB -0.380 31.511 31.823 0.112 0.000 0.658 191 V HN 0.297 nan 8.190 nan 0.000 0.452 192 K N 0.120 120.492 120.400 -0.045 0.000 2.044 192 K HA -0.231 4.066 4.320 -0.038 0.000 0.210 192 K C 2.249 178.821 176.600 -0.048 0.000 1.049 192 K CA 1.739 57.999 56.287 -0.047 0.000 0.927 192 K CB -0.245 32.217 32.500 -0.063 0.000 0.713 192 K HN 0.435 nan 8.250 nan 0.000 0.443 193 K N -0.389 119.941 120.400 -0.116 0.000 2.057 193 K HA -0.118 4.179 4.320 -0.038 0.000 0.206 193 K C 2.048 178.630 176.600 -0.029 0.000 1.050 193 K CA 1.059 57.273 56.287 -0.122 0.000 0.935 193 K CB -0.062 32.299 32.500 -0.233 0.000 0.715 193 K HN 0.227 nan 8.250 nan 0.000 0.439 194 W N 1.828 123.097 121.300 -0.052 0.000 2.335 194 W HA -0.099 4.540 4.660 -0.035 0.000 0.311 194 W C 2.081 178.548 176.519 -0.087 0.000 1.213 194 W CA 0.963 58.262 57.345 -0.077 0.000 1.274 194 W CB -0.681 28.707 29.460 -0.120 0.000 1.148 194 W HN 0.121 nan 8.180 nan 0.000 0.498 195 R N 0.007 120.591 120.500 0.139 0.000 2.081 195 R HA -0.106 4.211 4.340 -0.038 0.000 0.235 195 R C 2.392 178.712 176.300 0.034 0.000 1.131 195 R CA 1.742 57.868 56.100 0.044 0.000 0.960 195 R CB -0.882 29.422 30.300 0.007 0.000 0.856 195 R HN 0.034 nan 8.270 nan 0.000 0.436 196 A N 1.023 123.861 122.820 0.029 0.000 2.019 196 A HA -0.066 4.232 4.320 -0.038 0.000 0.219 196 A C 2.248 179.849 177.584 0.029 0.000 1.164 196 A CA 1.554 53.601 52.037 0.016 0.000 0.644 196 A CB -0.431 18.569 19.000 0.000 0.000 0.805 196 A HN 0.397 nan 8.150 nan 0.000 0.449 197 A N -1.985 120.867 122.820 0.053 0.000 2.119 197 A HA 0.373 4.670 4.320 -0.038 0.000 0.217 197 A C 1.839 179.455 177.584 0.054 0.000 1.153 197 A CA 1.493 53.568 52.037 0.064 0.000 0.692 197 A CB -0.663 18.402 19.000 0.110 0.000 0.799 197 A HN 1.827 nan 8.150 nan 0.000 0.458 198 G N -2.168 106.660 108.800 0.046 0.000 2.168 198 G HA2 -0.144 3.794 3.960 -0.038 0.000 0.197 198 G HA3 -0.144 3.794 3.960 -0.038 0.000 0.197 198 G C 0.071 174.984 174.900 0.022 0.000 0.997 198 G CA -0.100 45.018 45.100 0.030 0.000 0.658 198 G HN 0.743 nan 8.290 nan 0.000 0.513 199 V N 2.642 122.568 119.914 0.019 0.000 2.479 199 V HA 0.336 4.433 4.120 -0.038 0.000 0.281 199 V C -1.145 174.901 176.094 -0.079 0.000 1.031 199 V CA -0.563 61.712 62.300 -0.041 0.000 1.038 199 V CB 1.051 32.796 31.823 -0.130 0.000 0.981 199 V HN 0.253 nan 8.190 nan 0.000 0.478 200 P HA 0.277 nan 4.420 nan 0.000 0.237 200 P C -0.377 176.879 177.300 -0.073 0.000 1.788 200 P CA 0.089 63.182 63.100 -0.012 0.000 1.061 200 P CB -0.129 31.610 31.700 0.065 0.000 1.967 201 I N 2.332 122.746 120.570 -0.260 0.000 2.297 201 I HA 0.161 4.309 4.170 -0.038 0.000 0.291 201 I C 0.949 176.964 176.117 -0.170 0.000 1.033 201 I CA -0.210 60.858 61.300 -0.388 0.000 1.253 201 I CB 1.096 38.751 38.000 -0.576 0.000 1.396 201 I HN 0.006 nan 8.210 nan 0.000 0.476 202 D N 4.711 125.051 120.400 -0.100 0.000 2.327 202 D HA 0.130 4.747 4.640 -0.038 0.000 0.205 202 D C 0.856 176.980 176.300 -0.292 0.000 0.989 202 D CA 0.529 54.459 54.000 -0.118 0.000 0.873 202 D CB 0.922 41.707 40.800 -0.025 0.000 0.955 202 D HN 0.663 nan 8.370 nan 0.000 0.515 203 G N 0.198 108.698 108.800 -0.501 0.000 2.706 203 G HA2 0.571 4.509 3.960 -0.038 0.000 0.297 203 G HA3 0.571 4.509 3.960 -0.038 0.000 0.297 203 G C -1.156 173.419 174.900 -0.541 0.000 1.403 203 G CA -0.612 43.915 45.100 -0.955 0.000 0.954 203 G HN -0.041 nan 8.290 nan 0.000 0.500 204 I N 1.503 121.917 120.570 -0.260 0.000 2.339 204 I HA 0.457 4.604 4.170 -0.038 0.000 0.290 204 I C 0.771 177.021 176.117 0.221 0.000 0.994 204 I CA -0.704 60.606 61.300 0.016 0.000 1.191 204 I CB 1.954 39.959 38.000 0.008 0.000 1.343 204 I HN 0.529 nan 8.210 nan 0.000 0.458 205 G N 3.433 112.460 108.800 0.378 0.000 2.335 205 G HA2 0.350 4.287 3.960 -0.038 0.000 0.314 205 G HA3 0.350 4.287 3.960 -0.038 0.000 0.314 205 G C -0.609 174.374 174.900 0.137 0.000 1.129 205 G CA -0.253 45.039 45.100 0.320 0.000 0.912 205 G HN 0.502 nan 8.290 nan 0.000 0.443 206 S N 1.933 117.676 115.700 0.072 0.000 2.448 206 S HA 0.187 4.635 4.470 -0.038 0.000 0.320 206 S C 1.309 175.884 174.600 -0.042 0.000 1.071 206 S CA -0.585 57.626 58.200 0.019 0.000 1.113 206 S CB 1.010 64.213 63.200 0.005 0.000 0.972 206 S HN 0.671 nan 8.310 nan 0.000 0.465 207 Q N 2.268 122.034 119.800 -0.056 0.000 2.061 207 Q HA -0.079 4.239 4.340 -0.038 0.000 0.204 207 Q C 0.174 175.976 176.000 -0.331 0.000 0.984 207 Q CA 1.402 57.072 55.803 -0.223 0.000 0.846 207 Q CB -0.244 28.420 28.738 -0.123 0.000 0.902 207 Q HN 0.941 nan 8.270 nan 0.000 0.421 208 T N 0.417 114.876 114.554 -0.157 0.000 4.141 208 T HA -0.130 4.198 4.350 -0.038 0.000 0.352 208 T C -0.767 173.833 174.700 -0.168 0.000 0.756 208 T CA 0.269 62.291 62.100 -0.130 0.000 1.958 208 T CB -1.747 67.049 68.868 -0.120 0.000 1.848 208 T HN 0.373 nan 8.240 nan 0.000 0.872 209 H N 1.090 120.189 119.070 0.050 0.000 2.969 209 H HA 0.458 4.991 4.556 -0.038 0.000 0.269 209 H C 0.774 176.132 175.328 0.050 0.000 1.223 209 H CA -0.189 55.915 56.048 0.094 0.000 1.400 209 H CB 0.253 30.121 29.762 0.176 0.000 1.500 209 H HN 0.463 nan 8.280 nan 0.000 0.486 210 L N 2.097 123.381 121.223 0.102 0.000 2.334 210 L HA 0.310 4.627 4.340 -0.038 0.000 0.272 210 L C 0.863 177.742 176.870 0.014 0.000 1.020 210 L CA -0.831 54.024 54.840 0.024 0.000 0.812 210 L CB 1.695 43.725 42.059 -0.048 0.000 1.264 210 L HN 0.466 nan 8.230 nan 0.000 0.439 211 S N 0.918 116.616 115.700 -0.003 0.000 2.693 211 S HA 0.686 5.133 4.470 -0.038 0.000 0.276 211 S C 0.024 174.614 174.600 -0.016 0.000 1.192 211 S CA -0.792 57.401 58.200 -0.011 0.000 0.994 211 S CB 1.593 64.784 63.200 -0.014 0.000 1.012 211 S HN 0.706 nan 8.310 nan 0.000 0.550 212 A N 0.004 122.818 122.820 -0.009 0.000 2.520 212 A HA 0.517 4.814 4.320 -0.038 0.000 0.245 212 A C 1.487 179.065 177.584 -0.009 0.000 1.072 212 A CA 0.167 52.201 52.037 -0.005 0.000 0.761 212 A CB -1.470 17.533 19.000 0.005 0.000 1.004 212 A HN 2.408 nan 8.150 nan 0.000 0.499 213 G N 1.235 110.029 108.800 -0.010 0.000 2.199 213 G HA2 -0.283 3.654 3.960 -0.038 0.000 0.254 213 G HA3 -0.283 3.654 3.960 -0.038 0.000 0.254 213 G C 0.726 175.615 174.900 -0.019 0.000 0.982 213 G CA 0.699 45.793 45.100 -0.010 0.000 0.632 213 G HN 0.790 nan 8.290 nan 0.000 0.529 214 Q N 0.159 119.941 119.800 -0.030 0.000 2.472 214 Q HA 0.204 4.521 4.340 -0.038 0.000 0.208 214 Q C 2.643 178.617 176.000 -0.043 0.000 0.958 214 Q CA 0.698 56.478 55.803 -0.038 0.000 0.932 214 Q CB -0.038 28.674 28.738 -0.043 0.000 1.007 214 Q HN 0.572 nan 8.270 nan 0.000 0.508 215 G N 1.212 109.984 108.800 -0.047 0.000 2.422 215 G HA2 -0.280 3.657 3.960 -0.038 0.000 0.218 215 G HA3 -0.280 3.657 3.960 -0.038 0.000 0.218 215 G C 1.493 176.376 174.900 -0.028 0.000 1.146 215 G CA 0.855 45.926 45.100 -0.048 0.000 0.769 215 G HN 0.416 nan 8.290 nan 0.000 0.547 216 A N 0.945 123.754 122.820 -0.019 0.000 1.917 216 A HA 0.078 4.375 4.320 -0.038 0.000 0.219 216 A C 2.708 180.284 177.584 -0.013 0.000 1.182 216 A CA 2.198 54.229 52.037 -0.011 0.000 0.633 216 A CB -1.103 17.893 19.000 -0.007 0.000 0.819 216 A HN 0.585 nan 8.150 nan 0.000 0.448 217 G N -0.823 107.966 108.800 -0.019 0.000 2.470 217 G HA2 -0.038 3.900 3.960 -0.038 0.000 0.220 217 G HA3 -0.038 3.900 3.960 -0.038 0.000 0.220 217 G C 1.373 176.261 174.900 -0.020 0.000 1.121 217 G CA 1.048 46.137 45.100 -0.018 0.000 0.766 217 G HN 0.351 nan 8.290 nan 0.000 0.553 218 V N 0.949 120.848 119.914 -0.025 0.000 2.594 218 V HA -0.137 3.960 4.120 -0.038 0.000 0.253 218 V C 2.828 178.911 176.094 -0.018 0.000 1.069 218 V CA 1.122 63.407 62.300 -0.025 0.000 1.082 218 V CB -0.374 31.429 31.823 -0.034 0.000 0.680 218 V HN 0.380 nan 8.190 nan 0.000 0.469 219 L N -0.554 120.661 121.223 -0.014 0.000 2.127 219 L HA -0.263 4.054 4.340 -0.038 0.000 0.211 219 L C 2.541 179.405 176.870 -0.010 0.000 1.089 219 L CA 1.619 56.453 54.840 -0.010 0.000 0.757 219 L CB -0.357 41.698 42.059 -0.006 0.000 0.899 219 L HN 0.369 nan 8.230 nan 0.000 0.434 220 Q N -1.143 118.651 119.800 -0.009 0.000 2.349 220 Q HA 0.115 4.432 4.340 -0.038 0.000 0.209 220 Q C 2.297 178.291 176.000 -0.010 0.000 0.920 220 Q CA 1.014 56.812 55.803 -0.008 0.000 0.901 220 Q CB -0.151 28.584 28.738 -0.005 0.000 1.021 220 Q HN 0.406 nan 8.270 nan 0.000 0.519 221 A N 0.396 123.209 122.820 -0.011 0.000 1.930 221 A HA -0.113 4.185 4.320 -0.038 0.000 0.217 221 A C 1.932 179.507 177.584 -0.015 0.000 1.175 221 A CA 1.039 53.069 52.037 -0.012 0.000 0.627 221 A CB -0.553 18.439 19.000 -0.013 0.000 0.815 221 A HN 0.338 nan 8.150 nan 0.000 0.443 222 L N 0.292 121.505 121.223 -0.016 0.000 2.027 222 L HA -0.005 4.313 4.340 -0.038 0.000 0.206 222 L C -0.834 176.026 176.870 -0.016 0.000 1.074 222 L CA 2.064 56.894 54.840 -0.016 0.000 0.745 222 L CB -1.061 40.987 42.059 -0.018 0.000 0.898 222 L HN 0.151 nan 8.230 nan 0.000 0.433 223 P HA -0.184 nan 4.420 nan 0.000 0.216 223 P C 1.878 179.167 177.300 -0.019 0.000 1.150 223 P CA 1.117 64.208 63.100 -0.016 0.000 0.837 223 P CB -0.094 31.598 31.700 -0.014 0.000 0.786 224 L N -0.755 120.457 121.223 -0.019 0.000 2.017 224 L HA -0.142 4.175 4.340 -0.038 0.000 0.208 224 L C 2.202 179.054 176.870 -0.031 0.000 1.073 224 L CA 1.782 56.608 54.840 -0.024 0.000 0.745 224 L CB -1.483 40.563 42.059 -0.022 0.000 0.894 224 L HN -0.121 nan 8.230 nan 0.000 0.432 225 L N -0.474 120.732 121.223 -0.029 0.000 2.042 225 L HA -0.226 4.092 4.340 -0.038 0.000 0.210 225 L C 2.614 179.466 176.870 -0.031 0.000 1.076 225 L CA 1.350 56.170 54.840 -0.033 0.000 0.749 225 L CB -1.006 41.039 42.059 -0.023 0.000 0.893 225 L HN 0.404 nan 8.230 nan 0.000 0.432 226 A N -0.077 122.728 122.820 -0.025 0.000 2.067 226 A HA -0.173 4.124 4.320 -0.038 0.000 0.219 226 A C 2.450 180.017 177.584 -0.028 0.000 1.158 226 A CA 1.536 53.558 52.037 -0.025 0.000 0.661 226 A CB -0.563 18.425 19.000 -0.020 0.000 0.801 226 A HN 0.534 nan 8.150 nan 0.000 0.452 227 S N -0.057 115.626 115.700 -0.029 0.000 2.507 227 S HA 0.116 4.563 4.470 -0.038 0.000 0.235 227 S C 1.786 176.366 174.600 -0.034 0.000 0.988 227 S CA 1.003 59.185 58.200 -0.029 0.000 0.944 227 S CB -0.477 62.706 63.200 -0.029 0.000 0.762 227 S HN 0.832 nan 8.310 nan 0.000 0.526 228 A N 1.191 123.987 122.820 -0.039 0.000 2.121 228 A HA 0.413 4.710 4.320 -0.038 0.000 0.218 228 A C 1.961 179.523 177.584 -0.037 0.000 1.154 228 A CA 0.945 52.957 52.037 -0.041 0.000 0.679 228 A CB -1.398 17.576 19.000 -0.043 0.000 0.795 228 A HN 1.633 nan 8.150 nan 0.000 0.458 229 G N -0.895 107.883 108.800 -0.035 0.000 2.143 229 G HA2 -0.231 3.707 3.960 -0.038 0.000 0.249 229 G HA3 -0.231 3.707 3.960 -0.038 0.000 0.249 229 G C 0.444 175.321 174.900 -0.039 0.000 0.981 229 G CA 0.825 45.906 45.100 -0.032 0.000 0.665 229 G HN 1.481 nan 8.290 nan 0.000 0.528 230 T N -1.270 113.252 114.554 -0.053 0.000 2.926 230 T HA 0.496 4.823 4.350 -0.038 0.000 0.307 230 T C -0.432 174.230 174.700 -0.063 0.000 1.059 230 T CA -0.495 61.560 62.100 -0.074 0.000 1.122 230 T CB 1.607 70.403 68.868 -0.119 0.000 0.972 230 T HN -0.025 nan 8.240 nan 0.000 0.545 231 P HA -0.061 nan 4.420 nan 0.000 0.216 231 P C 0.281 177.563 177.300 -0.031 0.000 1.150 231 P CA 1.284 64.363 63.100 -0.034 0.000 0.843 231 P CB 0.151 31.838 31.700 -0.021 0.000 0.787 232 E N -1.220 118.937 120.200 -0.072 0.000 2.343 232 E HA 0.454 4.782 4.350 -0.038 0.000 0.270 232 E C -0.965 175.588 176.600 -0.079 0.000 0.895 232 E CA -1.095 55.282 56.400 -0.040 0.000 0.767 232 E CB 3.038 32.752 29.700 0.024 0.000 1.248 232 E HN -0.218 nan 8.360 nan 0.000 0.440 233 V N -2.022 117.904 119.914 0.020 0.000 3.074 233 V HA 1.017 5.115 4.120 -0.038 0.000 0.314 233 V C -0.922 175.281 176.094 0.181 0.000 1.117 233 V CA -0.741 61.603 62.300 0.074 0.000 1.014 233 V CB 1.627 33.468 31.823 0.029 0.000 1.057 233 V HN 0.829 nan 8.190 nan 0.000 0.438 234 A N 2.411 125.373 122.820 0.238 0.000 2.594 234 A HA 0.813 5.111 4.320 -0.038 0.000 0.295 234 A C -1.214 176.410 177.584 0.067 0.000 1.071 234 A CA -0.647 51.480 52.037 0.149 0.000 0.685 234 A CB 1.678 20.806 19.000 0.214 0.000 1.285 234 A HN 0.860 nan 8.150 nan 0.000 0.405 235 I N 2.910 123.470 120.570 -0.017 0.000 2.322 235 I HA 0.204 4.351 4.170 -0.038 0.000 0.292 235 I C 1.463 177.551 176.117 -0.049 0.000 1.060 235 I CA 0.474 61.743 61.300 -0.052 0.000 1.309 235 I CB 0.298 38.241 38.000 -0.094 0.000 1.415 235 I HN 0.873 nan 8.210 nan 0.000 0.492 236 T N 1.624 116.134 114.554 -0.074 0.000 3.023 236 T HA 0.213 4.540 4.350 -0.038 0.000 0.249 236 T C 0.692 175.318 174.700 -0.122 0.000 1.050 236 T CA 0.113 62.160 62.100 -0.088 0.000 1.088 236 T CB 0.218 69.012 68.868 -0.124 0.000 0.946 236 T HN 0.591 nan 8.240 nan 0.000 0.480 237 E N 1.059 121.105 120.200 -0.256 0.000 3.918 237 E HA 0.301 4.628 4.350 -0.038 0.000 0.183 237 E C -1.089 175.302 176.600 -0.348 0.000 1.021 237 E CA -0.517 55.648 56.400 -0.391 0.000 1.431 237 E CB 0.653 29.663 29.700 -1.150 0.000 1.140 237 E HN 0.182 nan 8.360 nan 0.000 0.435 238 L N 3.071 124.250 121.223 -0.074 0.000 2.559 238 L HA 0.109 4.426 4.340 -0.038 0.000 0.274 238 L C -0.527 176.452 176.870 0.182 0.000 1.205 238 L CA 0.742 55.578 54.840 -0.007 0.000 0.907 238 L CB -0.038 42.069 42.059 0.080 0.000 1.153 238 L HN 0.194 nan 8.230 nan 0.000 0.490 239 D N 3.269 123.760 120.400 0.151 0.000 2.609 239 D HA 0.590 5.208 4.640 -0.038 0.000 0.239 239 D C -1.464 174.887 176.300 0.085 0.000 1.229 239 D CA -0.589 53.574 54.000 0.273 0.000 0.808 239 D CB 1.568 42.659 40.800 0.486 0.000 1.448 239 D HN 0.229 nan 8.370 nan 0.000 0.433 240 V N 0.047 119.999 119.914 0.063 0.000 2.567 240 V HA 0.716 4.813 4.120 -0.038 0.000 0.298 240 V C 0.133 176.265 176.094 0.063 0.000 1.047 240 V CA -1.072 61.207 62.300 -0.034 0.000 0.880 240 V CB 1.351 33.020 31.823 -0.256 0.000 1.009 240 V HN 1.020 nan 8.190 nan 0.000 0.429 241 A N 3.325 126.167 122.820 0.038 0.000 2.566 241 A HA 0.483 4.780 4.320 -0.038 0.000 0.245 241 A C 1.642 179.254 177.584 0.047 0.000 1.056 241 A CA 1.194 53.250 52.037 0.032 0.000 0.757 241 A CB -0.487 18.513 19.000 -0.001 0.000 0.979 241 A HN 2.418 nan 8.150 nan 0.000 0.508 242 G N 1.658 110.494 108.800 0.061 0.000 2.253 242 G HA2 0.087 4.025 3.960 -0.038 0.000 0.251 242 G HA3 0.087 4.025 3.960 -0.038 0.000 0.251 242 G C 1.144 176.110 174.900 0.111 0.000 0.998 242 G CA 1.111 46.251 45.100 0.066 0.000 0.621 242 G HN 2.700 nan 8.290 nan 0.000 0.524 243 A N -1.062 121.864 122.820 0.177 0.000 2.745 243 A HA 0.054 4.351 4.320 -0.038 0.000 0.296 243 A C 1.213 178.963 177.584 0.276 0.000 1.500 243 A CA 1.905 54.142 52.037 0.333 0.000 0.766 243 A CB -1.930 17.243 19.000 0.288 0.000 1.030 243 A HN 2.438 nan 8.150 nan 0.000 0.489 244 S N -0.263 115.553 115.700 0.194 0.000 2.537 244 S HA 0.381 4.828 4.470 -0.038 0.000 0.286 244 S C -0.355 174.366 174.600 0.202 0.000 1.299 244 S CA -0.511 57.775 58.200 0.144 0.000 1.067 244 S CB 0.565 63.817 63.200 0.086 0.000 0.864 244 S HN 0.321 nan 8.310 nan 0.000 0.494 245 P HA -0.103 nan 4.420 nan 0.000 0.217 245 P C 1.422 178.798 177.300 0.128 0.000 1.151 245 P CA 1.459 64.636 63.100 0.128 0.000 0.849 245 P CB -0.132 31.605 31.700 0.062 0.000 0.787 246 T N -0.844 113.763 114.554 0.089 0.000 2.708 246 T HA -0.152 4.176 4.350 -0.038 0.000 0.266 246 T C 1.405 176.142 174.700 0.061 0.000 1.037 246 T CA 1.587 63.724 62.100 0.062 0.000 1.146 246 T CB -0.961 67.931 68.868 0.040 0.000 0.865 246 T HN 0.178 nan 8.240 nan 0.000 0.435 247 D N -0.002 120.432 120.400 0.057 0.000 2.097 247 D HA -0.056 4.562 4.640 -0.038 0.000 0.197 247 D C 1.954 178.249 176.300 -0.008 0.000 0.984 247 D CA 1.131 55.129 54.000 -0.004 0.000 0.826 247 D CB -0.300 40.465 40.800 -0.059 0.000 0.973 247 D HN 0.387 nan 8.370 nan 0.000 0.460 248 Y N 1.019 121.349 120.300 0.050 0.000 2.181 248 Y HA -0.161 4.367 4.550 -0.038 0.000 0.288 248 Y C 2.554 178.489 175.900 0.058 0.000 1.146 248 Y CA 0.581 58.722 58.100 0.069 0.000 1.164 248 Y CB -0.493 38.017 38.460 0.083 0.000 0.982 248 Y HN -0.189 nan 8.280 nan 0.000 0.515 249 V N 0.323 120.353 119.914 0.193 0.000 2.407 249 V HA -0.295 3.803 4.120 -0.038 0.000 0.248 249 V C 2.009 178.148 176.094 0.075 0.000 1.055 249 V CA 1.855 64.224 62.300 0.114 0.000 1.049 249 V CB -0.580 31.288 31.823 0.074 0.000 0.662 249 V HN 0.453 nan 8.190 nan 0.000 0.455 250 N N 0.266 118.998 118.700 0.054 0.000 2.120 250 N HA -0.129 4.588 4.740 -0.038 0.000 0.188 250 N C 1.777 177.297 175.510 0.017 0.000 1.024 250 N CA 1.449 54.513 53.050 0.024 0.000 0.852 250 N CB -0.422 38.070 38.487 0.008 0.000 1.003 250 N HN 0.355 nan 8.380 nan 0.000 0.424 251 V N 0.670 120.593 119.914 0.015 0.000 2.358 251 V HA -0.141 3.957 4.120 -0.038 0.000 0.246 251 V C 2.436 178.540 176.094 0.016 0.000 1.047 251 V CA 1.007 63.306 62.300 -0.002 0.000 1.035 251 V CB -0.452 31.353 31.823 -0.031 0.000 0.658 251 V HN 0.049 nan 8.190 nan 0.000 0.452 252 V N 0.730 120.684 119.914 0.067 0.000 2.295 252 V HA -0.256 3.841 4.120 -0.038 0.000 0.246 252 V C 2.354 178.465 176.094 0.029 0.000 1.049 252 V CA 2.209 64.549 62.300 0.066 0.000 1.024 252 V CB -0.881 31.026 31.823 0.141 0.000 0.648 252 V HN 0.560 nan 8.190 nan 0.000 0.447 253 N N 0.479 119.197 118.700 0.030 0.000 2.166 253 N HA -0.125 4.592 4.740 -0.038 0.000 0.186 253 N C 1.861 177.371 175.510 0.001 0.000 1.019 253 N CA 1.617 54.675 53.050 0.014 0.000 0.856 253 N CB -0.530 37.966 38.487 0.015 0.000 0.993 253 N HN 0.510 nan 8.380 nan 0.000 0.426 254 A N 0.334 123.151 122.820 -0.004 0.000 1.877 254 A HA -0.175 4.122 4.320 -0.038 0.000 0.216 254 A C 2.701 180.272 177.584 -0.020 0.000 1.186 254 A CA 1.530 53.560 52.037 -0.013 0.000 0.620 254 A CB -1.236 17.754 19.000 -0.017 0.000 0.822 254 A HN 0.484 nan 8.150 nan 0.000 0.443 255 c N -0.503 118.079 118.600 -0.030 0.000 2.446 255 c HA 0.002 4.550 4.570 -0.038 0.000 0.277 255 c C 2.634 176.703 174.090 -0.036 0.000 1.275 255 c CA 1.062 57.363 56.329 -0.047 0.000 1.727 255 c CB -1.593 40.867 42.510 -0.085 0.000 2.010 255 c HN 0.589 nan 8.230 nan 0.000 0.486 256 L N 1.303 122.512 121.223 -0.023 0.000 2.079 256 L HA -0.134 4.183 4.340 -0.038 0.000 0.210 256 L C 2.109 178.971 176.870 -0.012 0.000 1.081 256 L CA 1.554 56.385 54.840 -0.014 0.000 0.752 256 L CB -0.759 41.298 42.059 -0.002 0.000 0.896 256 L HN 0.433 nan 8.230 nan 0.000 0.433 257 N N -0.732 117.961 118.700 -0.011 0.000 2.457 257 N HA -0.009 4.708 4.740 -0.038 0.000 0.180 257 N C 0.038 175.541 175.510 -0.011 0.000 1.050 257 N CA 0.451 53.496 53.050 -0.009 0.000 0.906 257 N CB 0.247 38.729 38.487 -0.008 0.000 0.968 257 N HN 0.050 nan 8.380 nan 0.000 0.445 258 V N 0.693 120.598 119.914 -0.015 0.000 2.328 258 V HA 0.145 4.243 4.120 -0.038 0.000 0.278 258 V C 1.304 177.388 176.094 -0.015 0.000 1.021 258 V CA -0.303 61.988 62.300 -0.015 0.000 0.838 258 V CB 1.419 33.232 31.823 -0.017 0.000 0.999 258 V HN 0.077 nan 8.190 nan 0.000 0.447 259 S N 3.959 119.652 115.700 -0.012 0.000 2.383 259 S HA -0.142 4.305 4.470 -0.038 0.000 0.229 259 S C 2.045 176.640 174.600 -0.008 0.000 1.030 259 S CA 2.197 60.391 58.200 -0.009 0.000 1.002 259 S CB 0.026 63.222 63.200 -0.006 0.000 0.829 259 S HN 0.998 nan 8.310 nan 0.000 0.467 260 S N -0.631 115.064 115.700 -0.008 0.000 2.603 260 S HA 0.099 4.547 4.470 -0.038 0.000 0.220 260 S C 0.777 175.379 174.600 0.003 0.000 0.967 260 S CA 0.073 58.271 58.200 -0.003 0.000 0.920 260 S CB -1.113 62.082 63.200 -0.009 0.000 0.773 260 S HN 0.566 nan 8.310 nan 0.000 0.529 261 c N 3.612 122.206 118.600 -0.010 0.000 2.540 261 c HA 0.485 5.032 4.570 -0.038 0.000 0.377 261 c C 1.964 176.025 174.090 -0.048 0.000 1.274 261 c CA -0.300 56.017 56.329 -0.019 0.000 1.718 261 c CB -1.043 41.444 42.510 -0.038 0.000 2.391 261 c HN 0.539 nan 8.230 nan 0.000 0.565 262 V N 5.010 124.903 119.914 -0.035 0.000 3.129 262 V HA 0.510 4.607 4.120 -0.038 0.000 0.259 262 V C 1.089 176.967 176.094 -0.359 0.000 1.116 262 V CA 1.234 63.485 62.300 -0.082 0.000 1.127 262 V CB -1.164 30.703 31.823 0.073 0.000 0.742 262 V HN 1.275 nan 8.190 nan 0.000 0.474 263 G N -0.670 107.847 108.800 -0.473 0.000 2.317 263 G HA2 0.502 4.439 3.960 -0.038 0.000 0.293 263 G HA3 0.502 4.439 3.960 -0.038 0.000 0.293 263 G C -1.819 172.730 174.900 -0.585 0.000 1.287 263 G CA -0.539 44.050 45.100 -0.852 0.000 0.850 263 G HN 0.220 nan 8.290 nan 0.000 0.515 264 I N 0.307 120.512 120.570 -0.607 0.000 2.619 264 I HA 0.530 4.678 4.170 -0.038 0.000 0.292 264 I C -0.580 175.422 176.117 -0.193 0.000 1.100 264 I CA -0.697 60.335 61.300 -0.447 0.000 1.043 264 I CB 2.805 40.279 38.000 -0.878 0.000 1.239 264 I HN 0.409 nan 8.210 nan 0.000 0.420 265 T N 4.781 119.340 114.554 0.008 0.000 2.812 265 T HA 0.479 4.806 4.350 -0.038 0.000 0.282 265 T C -0.344 174.454 174.700 0.163 0.000 0.990 265 T CA -0.462 61.721 62.100 0.138 0.000 0.960 265 T CB 2.026 70.981 68.868 0.145 0.000 0.948 265 T HN 0.141 nan 8.240 nan 0.000 0.438 266 V N 3.141 123.206 119.914 0.251 0.000 2.539 266 V HA 0.304 4.401 4.120 -0.038 0.000 0.292 266 V C -0.087 176.172 176.094 0.275 0.000 1.045 266 V CA -0.869 61.626 62.300 0.324 0.000 0.945 266 V CB 1.687 33.788 31.823 0.462 0.000 0.993 266 V HN 0.901 nan 8.190 nan 0.000 0.464 267 W N 5.570 126.924 121.300 0.091 0.000 1.496 267 W HA 0.513 5.149 4.660 -0.039 0.000 0.422 267 W C 0.506 177.073 176.519 0.079 0.000 0.638 267 W CA 0.551 57.924 57.345 0.048 0.000 2.105 267 W CB 0.263 29.794 29.460 0.118 0.000 1.639 267 W HN 0.881 nan 8.180 nan 0.000 0.304 268 G N 0.006 108.734 108.800 -0.119 0.000 2.355 268 G HA2 -0.117 3.820 3.960 -0.038 0.000 0.619 268 G HA3 -0.117 3.820 3.960 -0.038 0.000 0.619 268 G C -0.679 174.191 174.900 -0.051 0.000 1.337 268 G CA -0.594 44.421 45.100 -0.141 0.000 0.993 268 G HN 0.030 nan 8.290 nan 0.000 0.599 269 V N 0.532 120.417 119.914 -0.049 0.000 2.635 269 V HA 0.629 4.727 4.120 -0.038 0.000 0.233 269 V C 1.767 177.942 176.094 0.134 0.000 1.097 269 V CA 2.057 64.359 62.300 0.004 0.000 1.134 269 V CB -0.307 31.463 31.823 -0.089 0.000 0.841 269 V HN 1.900 nan 8.190 nan 0.000 0.496 270 A N -0.126 122.725 122.820 0.051 0.000 2.317 270 A HA 0.410 4.707 4.320 -0.038 0.000 0.327 270 A C 0.731 178.304 177.584 -0.018 0.000 1.178 270 A CA -0.346 51.678 52.037 -0.022 0.000 0.817 270 A CB 0.630 19.408 19.000 -0.369 0.000 1.189 270 A HN 0.373 nan 8.150 nan 0.000 0.489 271 D N 2.360 122.760 120.400 0.000 0.000 2.192 271 D HA -0.173 4.444 4.640 -0.038 0.000 0.189 271 D C -0.652 175.648 176.300 -0.000 0.000 1.007 271 D CA 2.438 56.451 54.000 0.022 0.000 0.859 271 D CB -1.093 39.711 40.800 0.008 0.000 0.936 271 D HN 0.488 nan 8.370 nan 0.000 0.447 272 P HA -0.087 nan 4.420 nan 0.000 0.222 272 P C 0.395 177.692 177.300 -0.005 0.000 1.147 272 P CA 1.191 64.268 63.100 -0.038 0.000 0.790 272 P CB 0.079 31.734 31.700 -0.076 0.000 0.780 273 D N -0.881 119.519 120.400 -0.001 0.000 2.349 273 D HA 0.028 4.645 4.640 -0.038 0.000 0.214 273 D C 0.783 177.126 176.300 0.071 0.000 1.063 273 D CA 0.281 54.296 54.000 0.024 0.000 0.847 273 D CB 0.047 40.851 40.800 0.007 0.000 0.933 273 D HN 0.104 nan 8.370 nan 0.000 0.513 274 S N 1.047 116.814 115.700 0.111 0.000 2.576 274 S HA 0.016 4.463 4.470 -0.038 0.000 0.276 274 S C 1.447 176.218 174.600 0.285 0.000 1.339 274 S CA -0.799 57.540 58.200 0.231 0.000 1.039 274 S CB 0.586 63.922 63.200 0.227 0.000 0.902 274 S HN 0.362 nan 8.310 nan 0.000 0.516 275 W N 5.225 126.591 121.300 0.109 0.000 2.468 275 W HA 0.015 4.654 4.660 -0.036 0.000 0.262 275 W C 0.464 177.022 176.519 0.066 0.000 1.241 275 W CA 0.427 57.832 57.345 0.100 0.000 1.232 275 W CB -0.764 28.791 29.460 0.160 0.000 1.124 275 W HN 0.665 nan 8.180 nan 0.000 0.597 276 R N 0.469 120.847 120.500 -0.203 0.000 2.816 276 R HA 0.374 4.691 4.340 -0.038 0.000 0.382 276 R C 1.843 178.088 176.300 -0.091 0.000 1.140 276 R CA 0.326 56.232 56.100 -0.323 0.000 1.050 276 R CB 0.314 30.292 30.300 -0.537 0.000 1.396 276 R HN 0.013 nan 8.270 nan 0.000 0.583 277 A N 1.058 123.869 122.820 -0.015 0.000 1.927 277 A HA -0.270 4.027 4.320 -0.038 0.000 0.220 277 A C 2.148 179.728 177.584 -0.007 0.000 1.185 277 A CA 2.423 54.468 52.037 0.013 0.000 0.639 277 A CB -0.429 18.582 19.000 0.018 0.000 0.820 277 A HN 0.485 nan 8.150 nan 0.000 0.451 278 S N -0.440 115.243 115.700 -0.028 0.000 2.442 278 S HA -0.140 4.307 4.470 -0.038 0.000 0.236 278 S C 1.630 176.216 174.600 -0.022 0.000 1.007 278 S CA 1.823 60.007 58.200 -0.026 0.000 0.965 278 S CB -1.240 61.939 63.200 -0.035 0.000 0.773 278 S HN 0.905 nan 8.310 nan 0.000 0.504 279 T N -0.558 113.979 114.554 -0.028 0.000 3.129 279 T HA 0.131 4.458 4.350 -0.038 0.000 0.251 279 T C 0.848 175.563 174.700 0.024 0.000 1.117 279 T CA 0.584 62.677 62.100 -0.012 0.000 1.034 279 T CB -1.326 67.522 68.868 -0.034 0.000 0.968 279 T HN 0.968 nan 8.240 nan 0.000 0.526 280 T N 0.775 115.347 114.554 0.030 0.000 3.361 280 T HA -0.107 4.221 4.350 -0.038 0.000 0.417 280 T C -1.396 173.365 174.700 0.101 0.000 0.769 280 T CA 0.632 62.763 62.100 0.053 0.000 2.085 280 T CB -1.772 67.117 68.868 0.035 0.000 1.689 280 T HN 0.448 nan 8.240 nan 0.000 0.639 281 P HA 0.409 nan 4.420 nan 0.000 0.268 281 P C 0.551 178.056 177.300 0.342 0.000 1.329 281 P CA -0.339 62.889 63.100 0.214 0.000 0.899 281 P CB 0.470 32.282 31.700 0.187 0.000 1.378 282 L N -0.866 120.520 121.223 0.271 0.000 2.341 282 L HA 0.415 4.732 4.340 -0.038 0.000 0.267 282 L C 1.784 178.743 176.870 0.148 0.000 1.022 282 L CA -1.088 53.922 54.840 0.284 0.000 0.844 282 L CB 0.938 43.143 42.059 0.243 0.000 1.436 282 L HN -0.282 nan 8.230 nan 0.000 0.483 283 L N -0.439 120.865 121.223 0.134 0.000 2.554 283 L HA 0.209 4.526 4.340 -0.038 0.000 0.225 283 L C -0.530 176.207 176.870 -0.223 0.000 1.104 283 L CA 0.312 55.120 54.840 -0.053 0.000 0.866 283 L CB 0.173 42.268 42.059 0.061 0.000 1.047 283 L HN 0.236 nan 8.230 nan 0.000 0.468 284 F N -0.080 119.882 119.950 0.020 0.000 2.546 284 F HA 0.303 4.807 4.527 -0.037 0.000 0.320 284 F C 0.311 176.066 175.800 -0.074 0.000 1.076 284 F CA -1.677 56.301 58.000 -0.036 0.000 0.928 284 F CB 1.183 40.177 39.000 -0.010 0.000 1.189 284 F HN -0.092 nan 8.300 nan 0.000 0.465 285 D N 0.126 120.559 120.400 0.054 0.000 2.506 285 D HA 0.294 4.912 4.640 -0.038 0.000 0.272 285 D C 1.330 177.532 176.300 -0.164 0.000 1.214 285 D CA -0.545 53.433 54.000 -0.036 0.000 1.067 285 D CB 0.223 41.004 40.800 -0.031 0.000 1.117 285 D HN 0.587 nan 8.370 nan 0.000 0.578 286 G N -1.100 107.598 108.800 -0.170 0.000 2.559 286 G HA2 -0.207 3.730 3.960 -0.038 0.000 0.216 286 G HA3 -0.207 3.730 3.960 -0.038 0.000 0.216 286 G C 0.870 175.605 174.900 -0.274 0.000 1.126 286 G CA 0.079 45.016 45.100 -0.272 0.000 0.778 286 G HN 0.443 nan 8.290 nan 0.000 0.543 287 N N 0.281 118.910 118.700 -0.119 0.000 2.398 287 N HA 0.055 4.773 4.740 -0.038 0.000 0.188 287 N C 0.049 175.667 175.510 0.180 0.000 1.122 287 N CA -0.190 52.879 53.050 0.032 0.000 0.866 287 N CB -0.128 38.389 38.487 0.049 0.000 0.970 287 N HN 0.274 nan 8.380 nan 0.000 0.462 288 F N -0.466 119.527 119.950 0.072 0.000 3.057 288 F HA -0.256 4.249 4.527 -0.038 0.000 0.287 288 F C 0.006 175.925 175.800 0.198 0.000 0.834 288 F CA 0.161 58.217 58.000 0.094 0.000 1.147 288 F CB -2.123 36.874 39.000 -0.006 0.000 1.245 288 F HN 0.025 nan 8.300 nan 0.000 0.509 289 N N 1.366 120.227 118.700 0.269 0.000 2.456 289 N HA 0.414 5.131 4.740 -0.038 0.000 0.296 289 N C -2.494 173.029 175.510 0.022 0.000 1.102 289 N CA -1.790 51.363 53.050 0.173 0.000 0.924 289 N CB 1.204 39.727 38.487 0.061 0.000 1.186 289 N HN -0.154 nan 8.380 nan 0.000 0.492 290 P HA 0.117 nan 4.420 nan 0.000 0.271 290 P C -0.413 176.683 177.300 -0.340 0.000 1.216 290 P CA 0.107 62.763 63.100 -0.740 0.000 0.776 290 P CB 1.162 32.408 31.700 -0.757 0.000 0.881 291 K N 3.759 123.966 120.400 -0.321 0.000 2.109 291 K HA 0.272 4.569 4.320 -0.038 0.000 0.243 291 K C -1.564 174.978 176.600 -0.098 0.000 1.006 291 K CA -1.838 54.360 56.287 -0.150 0.000 0.917 291 K CB -0.157 32.273 32.500 -0.117 0.000 1.081 291 K HN 0.159 nan 8.250 nan 0.000 0.468 292 P HA -0.268 nan 4.420 nan 0.000 0.216 292 P C 0.798 178.074 177.300 -0.040 0.000 1.154 292 P CA 1.603 64.684 63.100 -0.032 0.000 0.865 292 P CB 0.085 31.778 31.700 -0.011 0.000 0.789 293 A N -1.787 120.997 122.820 -0.059 0.000 1.933 293 A HA -0.241 4.056 4.320 -0.038 0.000 0.218 293 A C 2.263 179.737 177.584 -0.183 0.000 1.175 293 A CA 1.482 53.457 52.037 -0.103 0.000 0.628 293 A CB -1.849 17.046 19.000 -0.175 0.000 0.814 293 A HN 0.175 nan 8.150 nan 0.000 0.444 294 Y N 1.564 121.673 120.300 -0.319 0.000 2.114 294 Y HA -0.249 4.278 4.550 -0.038 0.000 0.284 294 Y C 2.246 178.003 175.900 -0.237 0.000 1.143 294 Y CA 2.248 60.140 58.100 -0.347 0.000 1.135 294 Y CB -0.224 37.928 38.460 -0.513 0.000 0.980 294 Y HN 0.353 nan 8.280 nan 0.000 0.499 295 N N 0.442 119.144 118.700 0.003 0.000 2.149 295 N HA -0.191 4.526 4.740 -0.038 0.000 0.188 295 N C 1.924 177.383 175.510 -0.086 0.000 1.019 295 N CA 1.428 54.465 53.050 -0.022 0.000 0.857 295 N CB -0.782 37.705 38.487 -0.001 0.000 0.997 295 N HN 0.525 nan 8.380 nan 0.000 0.426 296 A N 1.098 123.870 122.820 -0.079 0.000 1.930 296 A HA -0.014 4.283 4.320 -0.038 0.000 0.217 296 A C 2.344 179.883 177.584 -0.076 0.000 1.175 296 A CA 0.720 52.725 52.037 -0.054 0.000 0.627 296 A CB -0.532 18.458 19.000 -0.016 0.000 0.815 296 A HN 0.184 nan 8.150 nan 0.000 0.443 297 I N -0.629 119.856 120.570 -0.142 0.000 2.202 297 I HA -0.211 3.937 4.170 -0.038 0.000 0.242 297 I C 2.381 178.386 176.117 -0.186 0.000 1.091 297 I CA 1.055 62.268 61.300 -0.144 0.000 1.368 297 I CB -0.407 37.459 38.000 -0.222 0.000 1.058 297 I HN 0.145 nan 8.210 nan 0.000 0.410 298 V N 0.625 120.356 119.914 -0.305 0.000 2.250 298 V HA -0.367 3.730 4.120 -0.038 0.000 0.250 298 V C 2.551 178.578 176.094 -0.113 0.000 1.060 298 V CA 2.184 64.346 62.300 -0.231 0.000 1.030 298 V CB -0.757 30.939 31.823 -0.211 0.000 0.643 298 V HN 0.539 nan 8.190 nan 0.000 0.445 299 Q N 0.001 119.750 119.800 -0.085 0.000 2.124 299 Q HA -0.233 4.085 4.340 -0.038 0.000 0.202 299 Q C 2.130 178.110 176.000 -0.034 0.000 0.977 299 Q CA 2.142 57.917 55.803 -0.047 0.000 0.850 299 Q CB -0.444 28.274 28.738 -0.034 0.000 0.901 299 Q HN 0.719 nan 8.270 nan 0.000 0.429 300 N N 0.108 118.788 118.700 -0.033 0.000 2.142 300 N HA -0.096 4.621 4.740 -0.038 0.000 0.186 300 N C 1.903 177.406 175.510 -0.012 0.000 1.023 300 N CA 1.090 54.132 53.050 -0.014 0.000 0.852 300 N CB -0.254 38.233 38.487 0.000 0.000 0.998 300 N HN 0.233 nan 8.380 nan 0.000 0.424 301 L N 0.047 121.256 121.223 -0.022 0.000 2.156 301 L HA -0.041 4.276 4.340 -0.038 0.000 0.208 301 L C 1.298 178.158 176.870 -0.016 0.000 1.095 301 L CA 0.516 55.348 54.840 -0.014 0.000 0.770 301 L CB -0.388 41.658 42.059 -0.022 0.000 0.914 301 L HN 0.310 nan 8.230 nan 0.000 0.439 302 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 302 Q HA 0.000 4.317 4.340 -0.038 0.000 0.214 302 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 302 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 302 Q HN 0.000 nan 8.270 nan 0.000 0.481