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 3h1l_1_N DATA FIRST_RESID 3 DATA SEQUENCE TYAQTLQNIP ETNVTTLDNG LRVASEESSQ PTCTVGVWIG AGSRYENEKN DATA SEQUENCE NGAGYFVEHL AFKGTKKRPC AAFEKEVESM GAHFNGYTSR EQTAFYIKAL DATA SEQUENCE SKDMPKVVEL LADVVQNCAL EESQIEKERG VILQELKEMD NDMTNVTFDY DATA SEQUENCE LHATAFQGTA LARTVEGTTE NIKHLTRADL ASYIDTHFKA PRMVLAAAGG DATA SEQUENCE ISHKELVDAA RQHFSGVSFT YKEDAVPILP RCRFTGSEIR ARDDALPVAH DATA SEQUENCE VALAVEGPGW ADPDNVVLHV ANAIIGRYDR TFGGGKHLSS RLAALAVEHK DATA SEQUENCE LCHSFQTFNT SYSDTGLFGF HFVADPLSID DMMFCAQGEW MRLCTSTTES DATA SEQUENCE EVKRAKNHLR SAMVAQLDGT TPVCETIGSH LLNYGRRISL EEWDSRISAV DATA SEQUENCE DARMVRDVCS KYIYDKCPAL AAVGPIEQLL DYNRIRSGMY WI 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.766 174.700 0.111 0.000 1.109 3 T CA 0.000 62.148 62.100 0.080 0.000 1.349 3 T CB 0.000 68.908 68.868 0.066 0.000 0.612 4 Y N 4.361 124.669 120.300 0.013 0.000 1.967 4 Y HA -0.234 4.316 4.550 0.000 0.000 0.255 4 Y C 2.697 178.607 175.900 0.016 0.000 1.197 4 Y CA 3.861 61.970 58.100 0.015 0.000 1.088 4 Y CB -1.028 37.442 38.460 0.018 0.000 0.917 4 Y HN 1.028 nan 8.280 nan 0.000 0.497 5 A N -0.136 122.720 122.820 0.062 0.000 1.909 5 A HA -0.412 3.908 4.320 0.000 0.000 0.221 5 A C 2.081 179.597 177.584 -0.113 0.000 1.223 5 A CA 2.858 54.866 52.037 -0.048 0.000 0.658 5 A CB -1.112 17.917 19.000 0.050 0.000 0.831 5 A HN 0.780 nan 8.150 nan 0.000 0.462 6 Q N -1.319 118.446 119.800 -0.058 0.000 2.020 6 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 6 Q C 2.320 178.273 176.000 -0.079 0.000 0.974 6 Q CA 1.912 57.682 55.803 -0.055 0.000 0.829 6 Q CB -0.628 28.098 28.738 -0.021 0.000 0.894 6 Q HN 0.890 nan 8.270 nan 0.000 0.433 7 T N -0.047 114.462 114.554 -0.075 0.000 2.848 7 T HA -0.178 4.172 4.350 0.000 0.000 0.269 7 T C 1.753 176.383 174.700 -0.116 0.000 1.081 7 T CA 0.975 63.032 62.100 -0.072 0.000 1.125 7 T CB -0.308 68.534 68.868 -0.042 0.000 0.848 7 T HN 0.140 nan 8.240 nan 0.000 0.503 8 L N 1.007 122.112 121.223 -0.196 0.000 2.072 8 L HA -0.066 4.274 4.340 0.000 0.000 0.205 8 L C 3.107 179.904 176.870 -0.122 0.000 1.079 8 L CA 1.698 56.414 54.840 -0.207 0.000 0.752 8 L CB -0.493 41.369 42.059 -0.328 0.000 0.906 8 L HN 0.532 nan 8.230 nan 0.000 0.436 9 Q N -1.423 118.317 119.800 -0.101 0.000 2.451 9 Q HA -0.068 4.272 4.340 0.000 0.000 0.206 9 Q C 1.301 177.267 176.000 -0.056 0.000 0.947 9 Q CA 0.754 56.515 55.803 -0.070 0.000 0.937 9 Q CB -0.187 28.517 28.738 -0.058 0.000 1.025 9 Q HN 0.369 nan 8.270 nan 0.000 0.511 10 N N 1.287 119.954 118.700 -0.054 0.000 2.290 10 N HA 0.110 4.850 4.740 0.000 0.000 0.179 10 N C 0.098 175.584 175.510 -0.039 0.000 1.016 10 N CA 0.182 53.207 53.050 -0.041 0.000 0.871 10 N CB 0.080 38.547 38.487 -0.034 0.000 0.987 10 N HN 0.212 nan 8.380 nan 0.000 0.431 11 I N 3.211 123.754 120.570 -0.045 0.000 2.996 11 I HA -0.079 4.091 4.170 0.000 0.000 0.310 11 I C -1.813 174.278 176.117 -0.043 0.000 1.225 11 I CA -0.919 60.356 61.300 -0.042 0.000 1.442 11 I CB -0.202 37.770 38.000 -0.046 0.000 1.334 11 I HN 0.075 nan 8.210 nan 0.000 0.550 12 P HA -0.029 nan 4.420 nan 0.000 0.263 12 P C -0.150 177.117 177.300 -0.055 0.000 1.195 12 P CA 0.064 63.140 63.100 -0.041 0.000 0.762 12 P CB 0.584 32.264 31.700 -0.033 0.000 0.799 13 E N 2.202 122.366 120.200 -0.061 0.000 2.436 13 E HA 0.043 4.393 4.350 0.000 0.000 0.262 13 E C -0.470 176.074 176.600 -0.093 0.000 1.063 13 E CA 0.090 56.445 56.400 -0.075 0.000 0.944 13 E CB 0.428 30.084 29.700 -0.073 0.000 0.950 13 E HN 0.346 nan 8.360 nan 0.000 0.444 14 T N 4.385 118.877 114.554 -0.103 0.000 2.743 14 T HA 0.225 4.575 4.350 0.000 0.000 0.293 14 T C -0.285 174.315 174.700 -0.167 0.000 0.945 14 T CA -0.755 61.270 62.100 -0.124 0.000 1.030 14 T CB 0.386 69.190 68.868 -0.106 0.000 0.912 14 T HN 0.350 nan 8.240 nan 0.000 0.483 15 N N 2.403 120.933 118.700 -0.283 0.000 2.518 15 N HA 0.463 5.203 4.740 0.000 0.000 0.283 15 N C -0.753 174.555 175.510 -0.336 0.000 1.119 15 N CA -0.341 52.450 53.050 -0.431 0.000 0.983 15 N CB 1.753 39.669 38.487 -0.951 0.000 1.139 15 N HN 0.263 nan 8.380 nan 0.000 0.465 16 V N 0.679 120.504 119.914 -0.148 0.000 2.709 16 V HA 0.644 4.764 4.120 0.000 0.000 0.308 16 V C -0.127 176.016 176.094 0.082 0.000 1.062 16 V CA -0.738 61.561 62.300 -0.002 0.000 0.901 16 V CB 1.904 33.721 31.823 -0.011 0.000 1.003 16 V HN 0.909 nan 8.190 nan 0.000 0.425 17 T N -0.494 114.139 114.554 0.132 0.000 3.041 17 T HA 0.584 4.934 4.350 0.000 0.000 0.321 17 T C -0.695 174.043 174.700 0.063 0.000 1.184 17 T CA -0.669 61.495 62.100 0.107 0.000 1.050 17 T CB 1.774 70.728 68.868 0.143 0.000 1.159 17 T HN 0.533 nan 8.240 nan 0.000 0.469 18 T N 3.521 118.097 114.554 0.036 0.000 2.859 18 T HA 0.606 4.956 4.350 0.000 0.000 0.281 18 T C 0.182 174.888 174.700 0.010 0.000 1.005 18 T CA -0.890 61.221 62.100 0.017 0.000 1.025 18 T CB 0.850 69.725 68.868 0.011 0.000 0.977 18 T HN 0.598 nan 8.240 nan 0.000 0.458 19 L N 2.432 123.656 121.223 0.002 0.000 2.350 19 L HA 0.290 4.630 4.340 0.000 0.000 0.275 19 L C 0.798 177.667 176.870 -0.002 0.000 1.099 19 L CA -0.857 53.986 54.840 0.004 0.000 0.808 19 L CB 0.539 42.605 42.059 0.012 0.000 1.149 19 L HN 0.622 nan 8.230 nan 0.000 0.442 20 D N 1.008 121.405 120.400 -0.005 0.000 2.417 20 D HA -0.156 4.484 4.640 0.000 0.000 0.225 20 D C 1.287 177.577 176.300 -0.017 0.000 0.983 20 D CA 0.851 54.843 54.000 -0.013 0.000 0.949 20 D CB -0.211 40.575 40.800 -0.024 0.000 0.879 20 D HN 0.557 nan 8.370 nan 0.000 0.520 21 N N -0.642 118.053 118.700 -0.009 0.000 2.270 21 N HA 0.059 4.799 4.740 0.000 0.000 0.198 21 N C 1.381 176.888 175.510 -0.004 0.000 1.117 21 N CA 0.723 53.771 53.050 -0.005 0.000 0.845 21 N CB 0.727 39.221 38.487 0.012 0.000 0.980 21 N HN 0.202 nan 8.380 nan 0.000 0.486 22 G N 0.465 109.260 108.800 -0.009 0.000 2.254 22 G HA2 -0.260 3.700 3.960 0.000 0.000 0.225 22 G HA3 -0.260 3.700 3.960 0.000 0.000 0.225 22 G C -0.173 174.709 174.900 -0.030 0.000 1.003 22 G CA 0.116 45.209 45.100 -0.012 0.000 0.622 22 G HN 0.407 nan 8.290 nan 0.000 0.507 23 L N 1.758 122.948 121.223 -0.056 0.000 2.485 23 L HA 0.617 4.957 4.340 0.000 0.000 0.275 23 L C 0.711 177.539 176.870 -0.069 0.000 1.207 23 L CA 0.326 55.100 54.840 -0.110 0.000 0.855 23 L CB 0.411 42.348 42.059 -0.204 0.000 1.114 23 L HN 0.325 nan 8.230 nan 0.000 0.485 24 R N 3.470 123.931 120.500 -0.065 0.000 2.494 24 R HA 0.641 4.981 4.340 0.000 0.000 0.305 24 R C -1.382 174.916 176.300 -0.003 0.000 0.959 24 R CA -0.835 55.255 56.100 -0.017 0.000 0.864 24 R CB 1.904 32.202 30.300 -0.002 0.000 1.159 24 R HN 0.439 nan 8.270 nan 0.000 0.446 25 V N 1.999 121.937 119.914 0.040 0.000 2.513 25 V HA 0.871 4.991 4.120 0.000 0.000 0.299 25 V C -0.290 175.895 176.094 0.153 0.000 1.035 25 V CA -0.564 61.786 62.300 0.085 0.000 0.889 25 V CB 1.638 33.509 31.823 0.079 0.000 0.988 25 V HN 0.966 nan 8.190 nan 0.000 0.440 26 A N 3.473 126.381 122.820 0.146 0.000 2.604 26 A HA 0.986 5.306 4.320 0.000 0.000 0.295 26 A C -0.582 177.057 177.584 0.091 0.000 1.067 26 A CA 0.003 52.104 52.037 0.106 0.000 0.683 26 A CB 2.143 21.157 19.000 0.022 0.000 1.281 26 A HN 1.513 nan 8.150 nan 0.000 0.407 27 S N -0.077 115.637 115.700 0.023 0.000 2.615 27 S HA 0.680 5.150 4.470 0.000 0.000 0.268 27 S C -1.284 173.294 174.600 -0.038 0.000 1.146 27 S CA -0.428 57.787 58.200 0.025 0.000 0.818 27 S CB 1.510 64.775 63.200 0.109 0.000 1.111 27 S HN 1.233 nan 8.310 nan 0.000 0.465 28 E N 0.301 120.487 120.200 -0.022 0.000 2.216 28 E HA 0.390 4.740 4.350 0.000 0.000 0.260 28 E C -1.128 175.466 176.600 -0.010 0.000 0.880 28 E CA -0.329 56.050 56.400 -0.036 0.000 0.765 28 E CB 1.466 31.137 29.700 -0.048 0.000 1.174 28 E HN 0.643 nan 8.360 nan 0.000 0.417 29 E N 2.838 123.033 120.200 -0.008 0.000 2.200 29 E HA 0.273 4.623 4.350 0.000 0.000 0.283 29 E C -0.989 175.611 176.600 0.000 0.000 1.015 29 E CA -0.299 56.105 56.400 0.007 0.000 0.819 29 E CB 1.044 30.754 29.700 0.017 0.000 1.081 29 E HN 0.564 nan 8.360 nan 0.000 0.397 30 S N 1.510 117.213 115.700 0.005 0.000 2.709 30 S HA 0.290 4.760 4.470 0.000 0.000 0.302 30 S C 0.325 174.928 174.600 0.006 0.000 1.127 30 S CA -0.520 57.681 58.200 0.003 0.000 0.905 30 S CB 1.537 64.738 63.200 0.003 0.000 1.151 30 S HN 0.419 nan 8.310 nan 0.000 0.510 31 S N -0.834 114.868 115.700 0.004 0.000 2.710 31 S HA 0.148 4.618 4.470 0.000 0.000 0.224 31 S C 0.362 174.965 174.600 0.006 0.000 0.948 31 S CA -0.232 57.971 58.200 0.005 0.000 0.949 31 S CB -0.607 62.595 63.200 0.003 0.000 0.778 31 S HN 0.731 nan 8.310 nan 0.000 0.498 32 Q N 3.321 123.125 119.800 0.007 0.000 2.311 32 Q HA 0.214 4.554 4.340 0.000 0.000 0.272 32 Q C -1.322 174.682 176.000 0.007 0.000 1.012 32 Q CA -1.681 54.127 55.803 0.008 0.000 0.891 32 Q CB 0.905 29.650 28.738 0.011 0.000 1.201 32 Q HN 0.157 nan 8.270 nan 0.000 0.391 33 P HA -0.078 nan 4.420 nan 0.000 0.221 33 P C 0.167 177.466 177.300 -0.002 0.000 1.150 33 P CA 0.770 63.870 63.100 -0.000 0.000 0.800 33 P CB 0.386 32.085 31.700 -0.002 0.000 0.787 34 T N -1.056 113.499 114.554 0.000 0.000 2.922 34 T HA 0.599 4.949 4.350 0.000 0.000 0.281 34 T C -0.353 174.353 174.700 0.011 0.000 1.005 34 T CA -0.314 61.785 62.100 -0.002 0.000 0.982 34 T CB 1.052 69.917 68.868 -0.005 0.000 1.158 34 T HN 0.368 nan 8.240 nan 0.000 0.566 35 C N -0.466 118.843 119.300 0.016 0.000 3.233 35 C HA 0.817 5.277 4.460 0.000 0.000 0.358 35 C C -0.932 174.091 174.990 0.055 0.000 1.461 35 C CA -0.806 58.233 59.018 0.035 0.000 1.180 35 C CB 0.814 28.573 27.740 0.031 0.000 1.604 35 C HN 0.914 nan 8.230 nan 0.000 0.437 36 T N 0.904 115.507 114.554 0.082 0.000 2.933 36 T HA 0.777 5.127 4.350 0.000 0.000 0.305 36 T C -0.682 174.107 174.700 0.149 0.000 1.092 36 T CA -0.267 61.911 62.100 0.131 0.000 1.008 36 T CB 1.532 70.511 68.868 0.186 0.000 1.102 36 T HN 2.161 nan 8.240 nan 0.000 0.469 37 V N -0.501 119.508 119.914 0.158 0.000 2.888 37 V HA 1.093 5.213 4.120 0.000 0.000 0.309 37 V C -0.385 175.822 176.094 0.187 0.000 1.114 37 V CA -0.480 61.922 62.300 0.171 0.000 0.940 37 V CB 1.605 33.486 31.823 0.097 0.000 1.021 37 V HN 1.258 nan 8.190 nan 0.000 0.426 38 G N 0.971 109.912 108.800 0.235 0.000 2.646 38 G HA2 0.605 4.565 3.960 0.000 0.000 0.291 38 G HA3 0.605 4.565 3.960 0.000 0.000 0.291 38 G C -1.841 173.115 174.900 0.093 0.000 1.445 38 G CA -0.215 44.940 45.100 0.093 0.000 0.814 38 G HN 1.621 nan 8.290 nan 0.000 0.495 39 V N 1.571 121.477 119.914 -0.013 0.000 2.384 39 V HA 0.637 4.757 4.120 0.000 0.000 0.287 39 V C -0.952 175.059 176.094 -0.138 0.000 1.020 39 V CA -0.963 61.356 62.300 0.033 0.000 0.850 39 V CB 0.984 32.856 31.823 0.082 0.000 0.987 39 V HN 0.647 nan 8.190 nan 0.000 0.436 40 W N 7.916 129.214 121.300 -0.003 0.000 2.311 40 W HA 0.486 5.146 4.660 -0.000 0.000 0.317 40 W C -0.349 176.131 176.519 -0.066 0.000 1.065 40 W CA -0.575 56.744 57.345 -0.043 0.000 1.364 40 W CB 1.428 30.870 29.460 -0.030 0.000 1.233 40 W HN 0.480 nan 8.180 nan 0.000 0.409 41 I N 2.849 123.415 120.570 -0.007 0.000 2.342 41 I HA 0.222 4.392 4.170 0.000 0.000 0.291 41 I C 1.264 177.400 176.117 0.031 0.000 1.010 41 I CA -0.367 60.920 61.300 -0.023 0.000 1.308 41 I CB 0.936 38.859 38.000 -0.128 0.000 1.400 41 I HN 0.395 nan 8.210 nan 0.000 0.488 42 G N 5.584 114.396 108.800 0.019 0.000 3.101 42 G HA2 0.525 4.485 3.960 0.000 0.000 0.272 42 G HA3 0.525 4.485 3.960 0.000 0.000 0.272 42 G C -0.040 174.746 174.900 -0.189 0.000 0.801 42 G CA -0.111 45.004 45.100 0.024 0.000 1.978 42 G HN 0.786 nan 8.290 nan 0.000 0.591 43 A N 0.636 123.363 122.820 -0.155 0.000 2.500 43 A HA 0.812 5.132 4.320 0.000 0.000 0.288 43 A C 0.277 177.881 177.584 0.034 0.000 1.045 43 A CA 0.090 51.844 52.037 -0.473 0.000 0.830 43 A CB 1.025 19.754 19.000 -0.452 0.000 1.337 43 A HN 1.057 nan 8.150 nan 0.000 0.400 44 G N 0.268 109.246 108.800 0.297 0.000 3.377 44 G HA2 0.523 4.483 3.960 0.000 0.000 0.182 44 G HA3 0.523 4.483 3.960 0.000 0.000 0.182 44 G C 1.059 176.109 174.900 0.251 0.000 1.166 44 G CA 0.690 45.959 45.100 0.281 0.000 0.771 44 G HN 1.466 nan 8.290 nan 0.000 0.701 45 S N -0.794 114.993 115.700 0.145 0.000 2.492 45 S HA 0.069 4.539 4.470 0.000 0.000 0.218 45 S C 1.958 176.578 174.600 0.033 0.000 1.016 45 S CA 0.679 58.925 58.200 0.076 0.000 0.916 45 S CB 0.151 63.353 63.200 0.004 0.000 0.791 45 S HN 0.434 nan 8.310 nan 0.000 0.513 46 R N 0.157 120.640 120.500 -0.027 0.000 2.148 46 R HA -0.011 4.329 4.340 0.000 0.000 0.227 46 R C 1.256 177.454 176.300 -0.170 0.000 1.103 46 R CA 1.198 57.197 56.100 -0.169 0.000 0.983 46 R CB -0.333 29.761 30.300 -0.345 0.000 0.874 46 R HN 0.528 nan 8.270 nan 0.000 0.451 47 Y N 0.854 121.126 120.300 -0.047 0.000 2.516 47 Y HA 0.055 4.605 4.550 0.000 0.000 0.291 47 Y C 0.384 176.293 175.900 0.014 0.000 1.131 47 Y CA 0.310 58.379 58.100 -0.052 0.000 1.281 47 Y CB 0.189 38.510 38.460 -0.232 0.000 1.013 47 Y HN 0.109 nan 8.280 nan 0.000 0.554 48 E N 0.974 121.282 120.200 0.180 0.000 2.374 48 E HA 0.104 4.454 4.350 0.000 0.000 0.260 48 E C -0.278 176.397 176.600 0.125 0.000 1.101 48 E CA -0.388 56.127 56.400 0.192 0.000 0.907 48 E CB 0.575 30.367 29.700 0.155 0.000 1.014 48 E HN 0.439 nan 8.360 nan 0.000 0.427 49 N N -0.097 118.677 118.700 0.124 0.000 2.643 49 N HA 0.031 4.771 4.740 0.000 0.000 0.305 49 N C 0.787 176.337 175.510 0.066 0.000 1.283 49 N CA -0.690 52.409 53.050 0.083 0.000 0.946 49 N CB 0.776 39.312 38.487 0.081 0.000 1.149 49 N HN 0.411 nan 8.380 nan 0.000 0.600 50 E N 0.212 120.443 120.200 0.052 0.000 2.208 50 E HA -0.132 4.218 4.350 0.000 0.000 0.193 50 E C 0.971 177.600 176.600 0.048 0.000 0.988 50 E CA 1.299 57.726 56.400 0.045 0.000 0.828 50 E CB 0.039 29.762 29.700 0.037 0.000 0.763 50 E HN 0.576 nan 8.360 nan 0.000 0.478 51 K N 0.565 120.996 120.400 0.052 0.000 2.305 51 K HA -0.031 4.289 4.320 0.000 0.000 0.199 51 K C 1.286 177.921 176.600 0.059 0.000 1.047 51 K CA 0.947 57.265 56.287 0.051 0.000 0.976 51 K CB 0.073 32.599 32.500 0.042 0.000 0.765 51 K HN 0.068 nan 8.250 nan 0.000 0.474 52 N N 0.274 119.017 118.700 0.071 0.000 2.275 52 N HA -0.061 4.679 4.740 0.000 0.000 0.236 52 N C -0.746 174.804 175.510 0.067 0.000 1.154 52 N CA -0.189 52.907 53.050 0.076 0.000 0.866 52 N CB -0.492 38.067 38.487 0.120 0.000 1.093 52 N HN 0.032 nan 8.380 nan 0.000 0.515 53 N N 0.633 119.367 118.700 0.057 0.000 2.434 53 N HA 0.223 4.963 4.740 0.000 0.000 0.268 53 N C 0.354 175.880 175.510 0.026 0.000 1.256 53 N CA 0.965 54.038 53.050 0.038 0.000 0.914 53 N CB -0.017 38.487 38.487 0.028 0.000 1.088 53 N HN 0.514 nan 8.380 nan 0.000 0.478 54 G N 1.889 110.693 108.800 0.006 0.000 2.135 54 G HA2 -0.197 3.763 3.960 0.000 0.000 0.183 54 G HA3 -0.197 3.763 3.960 0.000 0.000 0.183 54 G C 0.553 175.477 174.900 0.040 0.000 1.004 54 G CA 0.121 45.238 45.100 0.027 0.000 0.677 54 G HN 0.757 nan 8.290 nan 0.000 0.512 55 A N 0.211 122.957 122.820 -0.124 0.000 1.871 55 A HA 0.531 4.851 4.320 0.000 0.000 0.211 55 A C 2.686 179.906 177.584 -0.606 0.000 1.207 55 A CA 1.806 53.645 52.037 -0.329 0.000 0.620 55 A CB -0.884 17.839 19.000 -0.462 0.000 0.860 55 A HN 1.541 nan 8.150 nan 0.000 0.450 56 G N -1.914 106.360 108.800 -0.877 0.000 2.499 56 G HA2 -0.267 3.693 3.960 0.000 0.000 0.221 56 G HA3 -0.267 3.693 3.960 0.000 0.000 0.221 56 G C 1.403 176.272 174.900 -0.051 0.000 1.109 56 G CA 1.472 46.246 45.100 -0.544 0.000 0.749 56 G HN 0.540 nan 8.290 nan 0.000 0.568 57 Y N -0.728 119.473 120.300 -0.165 0.000 2.343 57 Y HA 0.336 4.886 4.550 0.000 0.000 0.294 57 Y C 2.122 177.947 175.900 -0.125 0.000 1.122 57 Y CA -0.133 57.899 58.100 -0.115 0.000 1.173 57 Y CB -0.181 38.187 38.460 -0.153 0.000 1.077 57 Y HN 0.161 nan 8.280 nan 0.000 0.542 58 F N -1.021 118.816 119.950 -0.188 0.000 2.333 58 F HA -0.176 4.351 4.527 0.000 0.000 0.300 58 F C 1.880 177.580 175.800 -0.167 0.000 1.083 58 F CA 0.674 58.538 58.000 -0.227 0.000 1.395 58 F CB 0.186 39.096 39.000 -0.150 0.000 1.056 58 F HN -0.090 nan 8.300 nan 0.000 0.529 59 V N -0.310 119.649 119.914 0.075 0.000 2.379 59 V HA -0.227 3.893 4.120 0.000 0.000 0.243 59 V C 2.185 178.348 176.094 0.115 0.000 1.035 59 V CA 1.812 64.150 62.300 0.064 0.000 1.035 59 V CB -0.322 31.507 31.823 0.010 0.000 0.673 59 V HN 0.267 nan 8.190 nan 0.000 0.457 60 E N -0.727 119.545 120.200 0.119 0.000 2.273 60 E HA -0.281 4.069 4.350 0.000 0.000 0.198 60 E C 1.995 178.628 176.600 0.056 0.000 1.002 60 E CA 1.402 57.882 56.400 0.134 0.000 0.828 60 E CB -0.111 29.598 29.700 0.016 0.000 0.747 60 E HN 0.736 nan 8.360 nan 0.000 0.491 61 H N -0.890 118.085 119.070 -0.158 0.000 2.436 61 H HA 0.043 4.599 4.556 0.000 0.000 0.294 61 H C 1.805 177.098 175.328 -0.059 0.000 1.048 61 H CA 0.622 56.586 56.048 -0.141 0.000 1.353 61 H CB 0.436 30.069 29.762 -0.214 0.000 1.414 61 H HN 0.181 nan 8.280 nan 0.000 0.536 62 L N -0.157 121.105 121.223 0.066 0.000 2.616 62 L HA 0.192 4.532 4.340 0.000 0.000 0.229 62 L C 2.302 179.095 176.870 -0.129 0.000 1.110 62 L CA 0.006 54.848 54.840 0.004 0.000 0.884 62 L CB 0.213 42.296 42.059 0.040 0.000 1.115 62 L HN 0.144 nan 8.230 nan 0.000 0.481 63 A N -0.371 122.277 122.820 -0.287 0.000 2.248 63 A HA -0.024 4.296 4.320 0.000 0.000 0.210 63 A C 1.608 178.802 177.584 -0.649 0.000 1.174 63 A CA 1.150 52.839 52.037 -0.581 0.000 0.750 63 A CB -0.518 17.924 19.000 -0.930 0.000 0.780 63 A HN 0.473 nan 8.150 nan 0.000 0.478 64 F N -2.089 117.796 119.950 -0.108 0.000 2.746 64 F HA 0.215 4.742 4.527 0.000 0.000 0.320 64 F C 0.980 176.831 175.800 0.085 0.000 1.097 64 F CA -0.342 57.656 58.000 -0.004 0.000 1.195 64 F CB 0.760 39.690 39.000 -0.117 0.000 1.056 64 F HN -0.116 nan 8.300 nan 0.000 0.562 65 K N 1.223 121.704 120.400 0.134 0.000 2.708 65 K HA 0.388 4.708 4.320 0.000 0.000 0.219 65 K C 0.300 176.925 176.600 0.041 0.000 1.068 65 K CA 0.096 56.441 56.287 0.098 0.000 1.212 65 K CB -0.004 32.527 32.500 0.050 0.000 0.978 65 K HN 0.231 nan 8.250 nan 0.000 0.475 66 G N -0.300 108.495 108.800 -0.009 0.000 2.663 66 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 66 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 66 G C -0.015 174.705 174.900 -0.299 0.000 1.246 66 G CA -0.493 44.502 45.100 -0.175 0.000 0.795 66 G HN 0.272 nan 8.290 nan 0.000 0.627 67 T N -1.736 112.609 114.554 -0.349 0.000 2.819 67 T HA 0.708 5.058 4.350 0.000 0.000 0.271 67 T C 1.450 176.062 174.700 -0.145 0.000 0.986 67 T CA 0.393 62.331 62.100 -0.269 0.000 0.989 67 T CB 1.559 70.234 68.868 -0.322 0.000 1.396 67 T HN 0.641 nan 8.240 nan 0.000 0.597 68 K N 0.034 120.367 120.400 -0.112 0.000 2.067 68 K HA 0.143 4.463 4.320 0.000 0.000 0.203 68 K C 2.498 179.067 176.600 -0.052 0.000 1.048 68 K CA 0.636 56.882 56.287 -0.068 0.000 0.954 68 K CB -0.079 32.387 32.500 -0.056 0.000 0.737 68 K HN 0.430 nan 8.250 nan 0.000 0.444 69 K N 0.944 121.312 120.400 -0.054 0.000 2.097 69 K HA -0.121 4.199 4.320 0.000 0.000 0.206 69 K C 0.554 177.145 176.600 -0.015 0.000 1.049 69 K CA 1.074 57.343 56.287 -0.029 0.000 0.933 69 K CB 0.067 32.553 32.500 -0.023 0.000 0.717 69 K HN 0.205 nan 8.250 nan 0.000 0.442 70 R N 0.843 121.329 120.500 -0.025 0.000 2.500 70 R HA 0.308 4.648 4.340 0.000 0.000 0.299 70 R C -2.989 173.316 176.300 0.008 0.000 1.038 70 R CA -1.874 54.237 56.100 0.018 0.000 0.903 70 R CB 1.312 31.663 30.300 0.085 0.000 1.177 70 R HN -0.171 nan 8.270 nan 0.000 0.455 71 P HA -0.093 nan 4.420 nan 0.000 0.281 71 P C 0.621 177.963 177.300 0.070 0.000 1.274 71 P CA -0.416 62.696 63.100 0.019 0.000 0.794 71 P CB 0.605 32.316 31.700 0.018 0.000 1.201 72 C N 0.282 119.622 119.300 0.066 0.000 2.647 72 C HA -0.205 4.255 4.460 0.000 0.000 0.287 72 C C 3.111 178.176 174.990 0.126 0.000 1.191 72 C CA 2.912 61.994 59.018 0.107 0.000 1.792 72 C CB -2.001 25.779 27.740 0.067 0.000 1.976 72 C HN 0.671 nan 8.230 nan 0.000 0.424 73 A N 0.018 122.883 122.820 0.075 0.000 1.971 73 A HA -0.120 4.200 4.320 0.000 0.000 0.222 73 A C 2.331 179.955 177.584 0.066 0.000 1.182 73 A CA 2.932 55.003 52.037 0.056 0.000 0.649 73 A CB -1.146 17.875 19.000 0.034 0.000 0.818 73 A HN 1.027 nan 8.150 nan 0.000 0.458 74 A N -1.716 121.156 122.820 0.088 0.000 1.929 74 A HA 0.101 4.421 4.320 0.000 0.000 0.216 74 A C 1.988 179.661 177.584 0.148 0.000 1.176 74 A CA 1.499 53.591 52.037 0.092 0.000 0.628 74 A CB -0.563 18.488 19.000 0.084 0.000 0.816 74 A HN 0.608 nan 8.150 nan 0.000 0.444 75 F N 0.948 120.909 119.950 0.018 0.000 2.053 75 F HA -0.059 4.468 4.527 0.000 0.000 0.292 75 F C 2.224 178.046 175.800 0.038 0.000 1.125 75 F CA 1.862 59.883 58.000 0.035 0.000 1.193 75 F CB -0.751 38.278 39.000 0.049 0.000 0.996 75 F HN 0.354 nan 8.300 nan 0.000 0.470 76 E N 0.291 120.490 120.200 -0.002 0.000 2.048 76 E HA -0.329 4.021 4.350 0.000 0.000 0.202 76 E C 2.279 178.807 176.600 -0.119 0.000 1.021 76 E CA 1.859 58.183 56.400 -0.126 0.000 0.825 76 E CB -0.441 29.245 29.700 -0.024 0.000 0.756 76 E HN 0.344 nan 8.360 nan 0.000 0.454 77 K N 1.079 121.451 120.400 -0.047 0.000 2.074 77 K HA -0.271 4.049 4.320 0.000 0.000 0.209 77 K C 2.151 178.716 176.600 -0.059 0.000 1.048 77 K CA 1.787 58.049 56.287 -0.040 0.000 0.926 77 K CB -0.077 32.417 32.500 -0.010 0.000 0.713 77 K HN 0.090 nan 8.250 nan 0.000 0.444 78 E N -0.017 120.147 120.200 -0.059 0.000 2.204 78 E HA -0.135 4.215 4.350 0.000 0.000 0.194 78 E C 1.632 178.163 176.600 -0.116 0.000 0.989 78 E CA 0.907 57.269 56.400 -0.063 0.000 0.824 78 E CB 0.273 29.963 29.700 -0.018 0.000 0.756 78 E HN 0.179 nan 8.360 nan 0.000 0.477 79 V N 0.863 120.664 119.914 -0.189 0.000 2.341 79 V HA -0.143 3.977 4.120 0.000 0.000 0.240 79 V C 2.024 178.035 176.094 -0.138 0.000 1.035 79 V CA 1.612 63.789 62.300 -0.205 0.000 1.033 79 V CB -0.545 31.092 31.823 -0.309 0.000 0.678 79 V HN 0.215 nan 8.190 nan 0.000 0.464 80 E N 1.515 121.643 120.200 -0.120 0.000 2.048 80 E HA -0.268 4.082 4.350 0.000 0.000 0.202 80 E C 2.199 178.758 176.600 -0.067 0.000 1.021 80 E CA 2.088 58.441 56.400 -0.077 0.000 0.825 80 E CB -0.412 29.250 29.700 -0.063 0.000 0.756 80 E HN 0.701 nan 8.360 nan 0.000 0.454 81 S N 0.828 116.490 115.700 -0.063 0.000 2.528 81 S HA -0.164 4.306 4.470 0.000 0.000 0.244 81 S C 1.843 176.409 174.600 -0.057 0.000 0.982 81 S CA 1.393 59.562 58.200 -0.051 0.000 0.953 81 S CB -0.509 62.666 63.200 -0.042 0.000 0.754 81 S HN 0.395 nan 8.310 nan 0.000 0.529 82 M N -1.437 118.119 119.600 -0.074 0.000 2.346 82 M HA 0.555 5.035 4.480 0.000 0.000 0.280 82 M C 1.056 177.298 176.300 -0.097 0.000 1.075 82 M CA 0.193 55.446 55.300 -0.078 0.000 0.989 82 M CB 0.141 32.693 32.600 -0.082 0.000 1.447 82 M HN 0.221 nan 8.290 nan 0.000 0.511 83 G N 1.799 110.536 108.800 -0.105 0.000 2.221 83 G HA2 -0.150 3.810 3.960 0.000 0.000 0.265 83 G HA3 -0.150 3.810 3.960 0.000 0.000 0.265 83 G C 0.060 174.813 174.900 -0.245 0.000 1.041 83 G CA 0.282 45.293 45.100 -0.148 0.000 0.807 83 G HN 0.965 nan 8.290 nan 0.000 0.502 84 A N -0.563 122.136 122.820 -0.201 0.000 2.269 84 A HA 0.826 5.146 4.320 0.000 0.000 0.319 84 A C -0.101 177.397 177.584 -0.144 0.000 1.110 84 A CA -0.500 51.408 52.037 -0.215 0.000 0.847 84 A CB 0.820 19.721 19.000 -0.165 0.000 1.161 84 A HN 0.616 nan 8.150 nan 0.000 0.497 85 H N 0.145 119.174 119.070 -0.069 0.000 2.762 85 H HA 0.392 4.948 4.556 0.000 0.000 0.310 85 H C -1.668 173.629 175.328 -0.052 0.000 1.004 85 H CA -0.362 55.653 56.048 -0.055 0.000 1.267 85 H CB 1.197 30.951 29.762 -0.013 0.000 1.437 85 H HN 0.500 nan 8.280 nan 0.000 0.498 86 F N 3.679 123.527 119.950 -0.169 0.000 2.427 86 F HA 0.372 4.899 4.527 -0.000 0.000 0.346 86 F C -0.171 175.307 175.800 -0.537 0.000 1.120 86 F CA -0.963 56.838 58.000 -0.331 0.000 1.033 86 F CB 1.008 39.768 39.000 -0.399 0.000 1.126 86 F HN 0.704 nan 8.300 nan 0.000 0.462 87 N N 2.656 121.320 118.700 -0.061 0.000 3.322 87 N HA 0.650 5.390 4.740 0.000 0.000 0.233 87 N C -1.275 174.046 175.510 -0.315 0.000 1.399 87 N CA -0.178 52.709 53.050 -0.271 0.000 0.894 87 N CB 1.563 39.904 38.487 -0.243 0.000 1.440 87 N HN 0.854 nan 8.380 nan 0.000 0.503 88 G N -0.574 108.212 108.800 -0.024 0.000 2.570 88 G HA2 0.544 4.504 3.960 0.000 0.000 0.310 88 G HA3 0.544 4.504 3.960 0.000 0.000 0.310 88 G C -2.098 172.859 174.900 0.094 0.000 1.266 88 G CA 0.018 45.088 45.100 -0.050 0.000 0.825 88 G HN 1.047 nan 8.290 nan 0.000 0.483 89 Y N -2.792 117.440 120.300 -0.114 0.000 2.853 89 Y HA 0.847 5.397 4.550 0.000 0.000 0.326 89 Y C -0.819 175.013 175.900 -0.112 0.000 1.384 89 Y CA -0.824 57.251 58.100 -0.041 0.000 1.077 89 Y CB 1.461 39.973 38.460 0.086 0.000 1.395 89 Y HN 0.958 nan 8.280 nan 0.000 0.451 90 T N 1.317 116.086 114.554 0.358 0.000 3.237 90 T HA 0.577 4.927 4.350 0.000 0.000 0.319 90 T C -1.009 173.878 174.700 0.311 0.000 1.037 90 T CA 0.079 62.332 62.100 0.256 0.000 1.048 90 T CB 0.634 69.611 68.868 0.181 0.000 1.081 90 T HN 1.343 nan 8.240 nan 0.000 0.455 91 S N 4.284 120.164 115.700 0.300 0.000 2.753 91 S HA 0.569 5.039 4.470 0.000 0.000 0.302 91 S C 1.317 175.998 174.600 0.134 0.000 1.104 91 S CA -0.859 57.463 58.200 0.202 0.000 0.968 91 S CB 1.113 64.463 63.200 0.248 0.000 1.278 91 S HN 0.742 nan 8.310 nan 0.000 0.549 92 R N 0.954 121.497 120.500 0.071 0.000 2.092 92 R HA 0.019 4.359 4.340 0.000 0.000 0.231 92 R C 0.296 176.604 176.300 0.014 0.000 1.119 92 R CA 1.689 57.771 56.100 -0.030 0.000 0.970 92 R CB -0.239 29.946 30.300 -0.193 0.000 0.864 92 R HN 0.881 nan 8.270 nan 0.000 0.440 93 E N -0.187 120.070 120.200 0.094 0.000 4.090 93 E HA 0.148 4.498 4.350 0.000 0.000 0.235 93 E C -1.110 175.669 176.600 0.298 0.000 1.187 93 E CA -0.436 56.098 56.400 0.224 0.000 1.308 93 E CB 0.672 30.410 29.700 0.064 0.000 1.222 93 E HN -0.012 nan 8.360 nan 0.000 0.414 94 Q N 1.125 121.089 119.800 0.274 0.000 3.227 94 Q HA 0.101 4.441 4.340 0.000 0.000 0.181 94 Q C -1.576 174.564 176.000 0.234 0.000 0.905 94 Q CA -0.002 55.957 55.803 0.259 0.000 1.313 94 Q CB 1.132 30.055 28.738 0.310 0.000 1.585 94 Q HN 0.366 nan 8.270 nan 0.000 0.639 95 T N 1.329 115.932 114.554 0.081 0.000 2.952 95 T HA 0.997 5.347 4.350 0.000 0.000 0.286 95 T C -0.834 173.590 174.700 -0.459 0.000 1.024 95 T CA 0.047 62.053 62.100 -0.157 0.000 1.029 95 T CB 1.678 70.506 68.868 -0.067 0.000 1.094 95 T HN 0.691 nan 8.240 nan 0.000 0.515 96 A N 1.257 123.497 122.820 -0.967 0.000 2.594 96 A HA 0.712 5.032 4.320 0.000 0.000 0.296 96 A C -2.068 174.852 177.584 -1.106 0.000 1.056 96 A CA -0.808 50.565 52.037 -1.106 0.000 0.693 96 A CB 0.939 19.004 19.000 -1.559 0.000 1.278 96 A HN 0.642 nan 8.150 nan 0.000 0.408 97 F N 1.346 121.032 119.950 -0.440 0.000 2.539 97 F HA 0.677 5.204 4.527 0.000 0.000 0.318 97 F C -0.350 175.445 175.800 -0.008 0.000 1.135 97 F CA -0.336 57.611 58.000 -0.088 0.000 0.915 97 F CB 2.006 41.024 39.000 0.029 0.000 1.176 97 F HN 0.691 nan 8.300 nan 0.000 0.440 98 Y N 0.982 121.414 120.300 0.219 0.000 2.562 98 Y HA 0.888 5.438 4.550 -0.000 0.000 0.345 98 Y C -1.652 174.300 175.900 0.087 0.000 1.045 98 Y CA -1.767 56.348 58.100 0.025 0.000 1.028 98 Y CB 1.504 39.883 38.460 -0.135 0.000 1.297 98 Y HN 0.419 nan 8.280 nan 0.000 0.463 99 I N 2.414 122.974 120.570 -0.017 0.000 2.608 99 I HA 0.439 4.609 4.170 0.000 0.000 0.295 99 I C -1.000 175.150 176.117 0.055 0.000 1.049 99 I CA -1.191 60.017 61.300 -0.154 0.000 1.063 99 I CB 2.461 40.170 38.000 -0.485 0.000 1.248 99 I HN 0.601 nan 8.210 nan 0.000 0.424 100 K N 4.566 125.013 120.400 0.077 0.000 2.307 100 K HA 0.841 5.161 4.320 0.000 0.000 0.263 100 K C -0.874 175.706 176.600 -0.033 0.000 0.973 100 K CA -0.353 55.990 56.287 0.094 0.000 0.846 100 K CB 2.255 34.872 32.500 0.195 0.000 1.100 100 K HN 0.753 nan 8.250 nan 0.000 0.438 101 A N 2.620 125.415 122.820 -0.042 0.000 2.536 101 A HA 0.488 4.808 4.320 0.000 0.000 0.293 101 A C -1.300 176.249 177.584 -0.057 0.000 1.119 101 A CA -0.947 51.038 52.037 -0.087 0.000 0.654 101 A CB 0.492 19.430 19.000 -0.104 0.000 1.291 101 A HN 0.588 nan 8.150 nan 0.000 0.439 102 L N 0.749 121.932 121.223 -0.066 0.000 2.506 102 L HA 0.137 4.477 4.340 0.000 0.000 0.281 102 L C 1.503 178.355 176.870 -0.030 0.000 1.228 102 L CA -0.081 54.732 54.840 -0.045 0.000 0.850 102 L CB 0.235 42.265 42.059 -0.049 0.000 1.110 102 L HN 0.738 nan 8.230 nan 0.000 0.496 103 S N 0.500 116.190 115.700 -0.017 0.000 2.500 103 S HA -0.153 4.317 4.470 0.000 0.000 0.239 103 S C 1.770 176.364 174.600 -0.011 0.000 0.989 103 S CA 1.122 59.318 58.200 -0.008 0.000 0.951 103 S CB -0.195 63.005 63.200 -0.001 0.000 0.759 103 S HN 0.664 nan 8.310 nan 0.000 0.523 104 K N 1.483 121.872 120.400 -0.018 0.000 2.062 104 K HA -0.074 4.246 4.320 0.000 0.000 0.205 104 K C 0.579 177.165 176.600 -0.024 0.000 1.051 104 K CA 1.435 57.711 56.287 -0.019 0.000 0.941 104 K CB -0.019 32.468 32.500 -0.021 0.000 0.719 104 K HN 0.138 nan 8.250 nan 0.000 0.440 105 D N 1.377 121.755 120.400 -0.036 0.000 2.336 105 D HA -0.106 4.534 4.640 0.000 0.000 0.229 105 D C 1.565 177.836 176.300 -0.048 0.000 1.061 105 D CA 0.141 54.113 54.000 -0.047 0.000 0.875 105 D CB 0.132 40.894 40.800 -0.064 0.000 0.904 105 D HN 0.306 nan 8.370 nan 0.000 0.525 106 M N 1.954 121.536 119.600 -0.030 0.000 2.147 106 M HA -0.170 4.310 4.480 0.000 0.000 0.253 106 M C -1.134 175.147 176.300 -0.031 0.000 1.075 106 M CA 2.066 57.353 55.300 -0.020 0.000 1.085 106 M CB -1.305 31.295 32.600 -0.000 0.000 1.305 106 M HN -0.009 nan 8.290 nan 0.000 0.409 107 P HA -0.121 nan 4.420 nan 0.000 0.218 107 P C 1.184 178.426 177.300 -0.098 0.000 1.152 107 P CA 1.455 64.532 63.100 -0.038 0.000 0.826 107 P CB -0.351 31.348 31.700 -0.002 0.000 0.790 108 K N 0.577 120.927 120.400 -0.083 0.000 2.280 108 K HA -0.044 4.276 4.320 0.000 0.000 0.202 108 K C 1.818 178.332 176.600 -0.143 0.000 1.047 108 K CA 0.981 57.204 56.287 -0.106 0.000 0.942 108 K CB -1.188 31.270 32.500 -0.070 0.000 0.739 108 K HN -0.067 nan 8.250 nan 0.000 0.457 109 V N -0.471 119.362 119.914 -0.135 0.000 2.255 109 V HA -0.192 3.928 4.120 0.000 0.000 0.243 109 V C 2.192 178.176 176.094 -0.183 0.000 1.038 109 V CA 1.531 63.735 62.300 -0.159 0.000 1.008 109 V CB -0.482 31.259 31.823 -0.137 0.000 0.645 109 V HN 0.081 nan 8.190 nan 0.000 0.449 110 V N 0.418 120.236 119.914 -0.161 0.000 2.277 110 V HA -0.419 3.701 4.120 0.000 0.000 0.255 110 V C 2.502 178.377 176.094 -0.364 0.000 1.074 110 V CA 2.681 64.878 62.300 -0.171 0.000 1.058 110 V CB -0.767 30.993 31.823 -0.106 0.000 0.656 110 V HN 0.726 nan 8.190 nan 0.000 0.449 111 E N -0.201 119.673 120.200 -0.543 0.000 2.077 111 E HA -0.222 4.128 4.350 0.000 0.000 0.193 111 E C 2.212 178.636 176.600 -0.293 0.000 0.989 111 E CA 1.501 57.508 56.400 -0.656 0.000 0.800 111 E CB -0.128 29.164 29.700 -0.679 0.000 0.746 111 E HN 0.623 nan 8.360 nan 0.000 0.452 112 L N 0.550 121.673 121.223 -0.166 0.000 2.017 112 L HA -0.222 4.118 4.340 0.000 0.000 0.208 112 L C 2.671 179.567 176.870 0.043 0.000 1.073 112 L CA 0.956 55.813 54.840 0.028 0.000 0.745 112 L CB -0.494 41.588 42.059 0.038 0.000 0.894 112 L HN 0.232 nan 8.230 nan 0.000 0.432 113 L N -0.181 121.004 121.223 -0.063 0.000 1.971 113 L HA -0.259 4.081 4.340 0.000 0.000 0.215 113 L C 2.900 179.735 176.870 -0.059 0.000 1.072 113 L CA 1.476 56.325 54.840 0.014 0.000 0.758 113 L CB -0.871 41.209 42.059 0.034 0.000 0.889 113 L HN 0.276 nan 8.230 nan 0.000 0.433 114 A N -0.462 122.150 122.820 -0.347 0.000 1.978 114 A HA -0.296 4.024 4.320 0.000 0.000 0.220 114 A C 1.917 179.348 177.584 -0.255 0.000 1.170 114 A CA 2.204 53.874 52.037 -0.612 0.000 0.636 114 A CB -0.644 17.642 19.000 -1.191 0.000 0.810 114 A HN 0.479 nan 8.150 nan 0.000 0.448 115 D N -1.174 119.117 120.400 -0.180 0.000 2.347 115 D HA -0.003 4.637 4.640 0.000 0.000 0.215 115 D C 1.557 177.758 176.300 -0.165 0.000 0.976 115 D CA 0.997 54.915 54.000 -0.136 0.000 0.884 115 D CB 0.172 40.907 40.800 -0.109 0.000 0.915 115 D HN 0.210 nan 8.370 nan 0.000 0.526 116 V N -0.055 119.766 119.914 -0.156 0.000 2.575 116 V HA -0.079 4.041 4.120 0.000 0.000 0.242 116 V C 2.550 178.508 176.094 -0.226 0.000 1.045 116 V CA 1.163 63.312 62.300 -0.251 0.000 1.065 116 V CB -0.053 31.608 31.823 -0.270 0.000 0.717 116 V HN 0.281 nan 8.190 nan 0.000 0.467 117 V N -1.623 118.195 119.914 -0.160 0.000 2.970 117 V HA -0.112 4.008 4.120 0.000 0.000 0.260 117 V C 1.768 177.930 176.094 0.113 0.000 1.100 117 V CA 1.633 63.901 62.300 -0.054 0.000 1.122 117 V CB -0.397 31.405 31.823 -0.034 0.000 0.721 117 V HN 0.582 nan 8.190 nan 0.000 0.483 118 Q N 0.093 119.920 119.800 0.046 0.000 2.581 118 Q HA 0.259 4.599 4.340 0.000 0.000 0.222 118 Q C 0.871 176.877 176.000 0.009 0.000 0.904 118 Q CA 0.553 56.391 55.803 0.057 0.000 0.923 118 Q CB 0.207 28.973 28.738 0.046 0.000 1.117 118 Q HN 0.541 nan 8.270 nan 0.000 0.618 119 N N 0.751 119.426 118.700 -0.041 0.000 2.453 119 N HA 0.112 4.852 4.740 0.000 0.000 0.270 119 N C -0.787 174.662 175.510 -0.102 0.000 1.195 119 N CA -0.033 52.979 53.050 -0.064 0.000 0.902 119 N CB 0.487 38.932 38.487 -0.070 0.000 1.186 119 N HN 0.165 nan 8.380 nan 0.000 0.510 120 C N 1.031 120.272 119.300 -0.099 0.000 2.590 120 C HA 0.159 4.619 4.460 0.000 0.000 0.411 120 C C 2.182 177.108 174.990 -0.108 0.000 1.420 120 C CA -0.229 58.708 59.018 -0.135 0.000 1.643 120 C CB -0.650 27.026 27.740 -0.106 0.000 2.528 120 C HN 0.633 nan 8.230 nan 0.000 0.606 121 A N 5.079 127.824 122.820 -0.125 0.000 1.851 121 A HA -0.006 4.314 4.320 0.000 0.000 0.216 121 A C 1.579 179.122 177.584 -0.069 0.000 1.195 121 A CA 1.873 53.856 52.037 -0.090 0.000 0.622 121 A CB -0.701 18.246 19.000 -0.089 0.000 0.831 121 A HN 1.406 nan 8.150 nan 0.000 0.444 122 L N -1.561 119.622 121.223 -0.067 0.000 3.898 122 L HA -0.173 4.167 4.340 0.000 0.000 0.407 122 L C 0.041 176.884 176.870 -0.046 0.000 1.207 122 L CA 0.089 54.895 54.840 -0.058 0.000 0.931 122 L CB -2.036 39.982 42.059 -0.068 0.000 2.014 122 L HN 0.589 nan 8.230 nan 0.000 0.858 123 E N 1.127 121.306 120.200 -0.034 0.000 2.480 123 E HA -0.072 4.278 4.350 0.000 0.000 0.258 123 E C 1.103 177.692 176.600 -0.018 0.000 0.984 123 E CA 0.527 56.912 56.400 -0.024 0.000 0.930 123 E CB 0.673 30.365 29.700 -0.014 0.000 0.936 123 E HN 0.277 nan 8.360 nan 0.000 0.466 124 E N 2.116 122.304 120.200 -0.021 0.000 2.515 124 E HA -0.101 4.249 4.350 0.000 0.000 0.201 124 E C 0.562 177.161 176.600 -0.001 0.000 1.071 124 E CA 0.653 57.042 56.400 -0.019 0.000 0.880 124 E CB 0.264 29.950 29.700 -0.024 0.000 0.828 124 E HN 0.537 nan 8.360 nan 0.000 0.540 125 S N 0.176 115.878 115.700 0.005 0.000 2.388 125 S HA -0.111 4.359 4.470 0.000 0.000 0.223 125 S C 1.810 176.425 174.600 0.026 0.000 1.034 125 S CA 0.419 58.627 58.200 0.013 0.000 0.963 125 S CB -0.047 63.159 63.200 0.010 0.000 0.827 125 S HN 0.152 nan 8.310 nan 0.000 0.481 126 Q N 1.326 121.143 119.800 0.028 0.000 2.172 126 Q HA 0.175 4.515 4.340 0.000 0.000 0.200 126 Q C 1.768 177.819 176.000 0.084 0.000 0.964 126 Q CA 1.087 56.917 55.803 0.046 0.000 0.855 126 Q CB -0.404 28.356 28.738 0.037 0.000 0.918 126 Q HN 0.541 nan 8.270 nan 0.000 0.444 127 I N 0.545 121.158 120.570 0.072 0.000 2.493 127 I HA -0.159 4.011 4.170 0.000 0.000 0.254 127 I C 1.127 177.338 176.117 0.157 0.000 1.160 127 I CA 0.791 62.158 61.300 0.112 0.000 1.445 127 I CB -0.029 37.956 38.000 -0.026 0.000 1.086 127 I HN 0.148 nan 8.210 nan 0.000 0.433 128 E N 0.446 120.703 120.200 0.094 0.000 2.479 128 E HA -0.055 4.295 4.350 0.000 0.000 0.193 128 E C 1.553 178.202 176.600 0.082 0.000 1.049 128 E CA 0.273 56.727 56.400 0.089 0.000 0.870 128 E CB 0.280 30.011 29.700 0.052 0.000 0.944 128 E HN 0.481 nan 8.360 nan 0.000 0.492 129 K N 0.670 121.123 120.400 0.088 0.000 2.286 129 K HA 0.025 4.345 4.320 0.000 0.000 0.203 129 K C 1.323 177.964 176.600 0.068 0.000 1.078 129 K CA 0.161 56.486 56.287 0.062 0.000 0.957 129 K CB 0.469 32.997 32.500 0.047 0.000 1.018 129 K HN -0.203 nan 8.250 nan 0.000 0.484 130 E N 1.221 121.489 120.200 0.113 0.000 2.472 130 E HA -0.135 4.215 4.350 0.000 0.000 0.200 130 E C 1.716 178.295 176.600 -0.035 0.000 1.046 130 E CA 0.495 56.953 56.400 0.097 0.000 0.871 130 E CB 0.128 29.951 29.700 0.205 0.000 0.806 130 E HN 0.299 nan 8.360 nan 0.000 0.533 131 R N 0.259 120.812 120.500 0.088 0.000 2.055 131 R HA -0.046 4.294 4.340 0.000 0.000 0.226 131 R C 2.300 178.579 176.300 -0.035 0.000 1.135 131 R CA 1.355 57.489 56.100 0.057 0.000 0.959 131 R CB -0.394 30.026 30.300 0.200 0.000 0.854 131 R HN 0.161 nan 8.270 nan 0.000 0.431 132 G N 0.023 108.826 108.800 0.005 0.000 2.422 132 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 132 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 132 G C 1.366 176.256 174.900 -0.016 0.000 1.140 132 G CA 0.637 45.733 45.100 -0.006 0.000 0.775 132 G HN 0.214 nan 8.290 nan 0.000 0.545 133 V N 1.046 120.954 119.914 -0.011 0.000 2.307 133 V HA -0.107 4.013 4.120 0.000 0.000 0.245 133 V C 2.770 178.877 176.094 0.023 0.000 1.045 133 V CA 1.392 63.698 62.300 0.011 0.000 1.024 133 V CB -0.285 31.555 31.823 0.027 0.000 0.651 133 V HN 0.389 nan 8.190 nan 0.000 0.449 134 I N -0.567 119.966 120.570 -0.062 0.000 2.163 134 I HA -0.236 3.934 4.170 0.000 0.000 0.240 134 I C 2.337 178.414 176.117 -0.068 0.000 1.081 134 I CA 1.476 62.705 61.300 -0.118 0.000 1.353 134 I CB -0.452 37.296 38.000 -0.420 0.000 1.054 134 I HN 0.228 nan 8.210 nan 0.000 0.407 135 L N 0.680 121.848 121.223 -0.092 0.000 2.357 135 L HA -0.271 4.069 4.340 0.000 0.000 0.220 135 L C 2.524 179.377 176.870 -0.030 0.000 1.123 135 L CA 1.371 56.176 54.840 -0.057 0.000 0.782 135 L CB -0.536 41.493 42.059 -0.050 0.000 0.910 135 L HN 0.433 nan 8.230 nan 0.000 0.442 136 Q N 0.437 120.227 119.800 -0.016 0.000 2.134 136 Q HA -0.126 4.214 4.340 0.000 0.000 0.195 136 Q C 1.839 177.843 176.000 0.005 0.000 0.958 136 Q CA 1.289 57.090 55.803 -0.004 0.000 0.840 136 Q CB -0.009 28.730 28.738 0.001 0.000 0.918 136 Q HN 0.424 nan 8.270 nan 0.000 0.467 137 E N 0.174 120.391 120.200 0.027 0.000 2.267 137 E HA -0.132 4.218 4.350 0.000 0.000 0.197 137 E C 1.772 178.383 176.600 0.018 0.000 0.998 137 E CA 0.854 57.283 56.400 0.047 0.000 0.830 137 E CB -0.065 29.708 29.700 0.121 0.000 0.751 137 E HN 0.382 nan 8.360 nan 0.000 0.491 138 L N 0.626 121.846 121.223 -0.006 0.000 2.240 138 L HA -0.080 4.260 4.340 0.000 0.000 0.211 138 L C 2.213 179.062 176.870 -0.036 0.000 1.106 138 L CA 0.603 55.421 54.840 -0.037 0.000 0.793 138 L CB -0.169 41.859 42.059 -0.051 0.000 0.927 138 L HN -0.010 nan 8.230 nan 0.000 0.446 139 K N 0.359 120.745 120.400 -0.023 0.000 2.217 139 K HA -0.081 4.239 4.320 0.000 0.000 0.202 139 K C 1.751 178.339 176.600 -0.019 0.000 1.051 139 K CA 0.951 57.226 56.287 -0.020 0.000 0.952 139 K CB 0.084 32.576 32.500 -0.013 0.000 0.736 139 K HN 0.463 nan 8.250 nan 0.000 0.453 140 E N 0.630 120.821 120.200 -0.014 0.000 2.030 140 E HA 0.020 4.370 4.350 0.000 0.000 0.189 140 E C 2.077 178.662 176.600 -0.024 0.000 0.974 140 E CA 0.646 57.038 56.400 -0.013 0.000 0.807 140 E CB -0.110 29.590 29.700 -0.001 0.000 0.771 140 E HN 0.132 nan 8.360 nan 0.000 0.451 141 M N 1.149 120.732 119.600 -0.029 0.000 2.337 141 M HA -0.202 4.278 4.480 0.000 0.000 0.261 141 M C 1.551 177.806 176.300 -0.076 0.000 1.067 141 M CA 1.157 56.427 55.300 -0.051 0.000 1.074 141 M CB -0.285 32.278 32.600 -0.062 0.000 1.395 141 M HN 0.025 nan 8.290 nan 0.000 0.431 142 D N 0.588 120.946 120.400 -0.071 0.000 2.224 142 D HA -0.081 4.559 4.640 0.000 0.000 0.205 142 D C 1.100 177.354 176.300 -0.077 0.000 0.965 142 D CA 0.843 54.792 54.000 -0.085 0.000 0.852 142 D CB 0.051 40.813 40.800 -0.063 0.000 0.947 142 D HN 0.216 nan 8.370 nan 0.000 0.494 143 N N 0.639 119.306 118.700 -0.055 0.000 2.346 143 N HA -0.034 4.706 4.740 0.000 0.000 0.225 143 N C -0.637 174.842 175.510 -0.052 0.000 1.144 143 N CA 0.185 53.208 53.050 -0.045 0.000 0.837 143 N CB 0.439 38.912 38.487 -0.024 0.000 1.069 143 N HN 0.144 nan 8.380 nan 0.000 0.487 144 D N 1.425 121.778 120.400 -0.077 0.000 2.485 144 D HA 0.127 4.767 4.640 0.000 0.000 0.256 144 D C 1.537 177.750 176.300 -0.144 0.000 1.141 144 D CA -0.405 53.547 54.000 -0.079 0.000 0.942 144 D CB 0.485 41.247 40.800 -0.064 0.000 1.003 144 D HN -0.178 nan 8.370 nan 0.000 0.507 145 M N 0.791 120.265 119.600 -0.210 0.000 2.270 145 M HA -0.228 4.252 4.480 0.000 0.000 0.254 145 M C 1.859 177.865 176.300 -0.491 0.000 1.072 145 M CA 1.678 56.697 55.300 -0.469 0.000 1.077 145 M CB -1.820 30.255 32.600 -0.876 0.000 1.288 145 M HN 0.256 nan 8.290 nan 0.000 0.424 146 T N 1.001 115.389 114.554 -0.276 0.000 2.685 146 T HA -0.165 4.185 4.350 0.000 0.000 0.268 146 T C 1.739 176.434 174.700 -0.010 0.000 1.034 146 T CA 1.729 63.829 62.100 0.001 0.000 1.149 146 T CB -0.314 68.672 68.868 0.197 0.000 0.860 146 T HN 0.319 nan 8.240 nan 0.000 0.449 147 N N 0.585 119.238 118.700 -0.079 0.000 2.132 147 N HA 0.002 4.742 4.740 0.000 0.000 0.187 147 N C 2.101 177.523 175.510 -0.147 0.000 1.038 147 N CA 0.739 53.736 53.050 -0.088 0.000 0.846 147 N CB -0.878 37.539 38.487 -0.117 0.000 1.012 147 N HN 0.161 nan 8.380 nan 0.000 0.429 148 V N 1.326 121.097 119.914 -0.238 0.000 2.428 148 V HA -0.284 3.836 4.120 0.000 0.000 0.255 148 V C 2.144 177.964 176.094 -0.457 0.000 1.080 148 V CA 1.959 64.008 62.300 -0.419 0.000 1.083 148 V CB -0.994 30.610 31.823 -0.365 0.000 0.665 148 V HN 0.384 nan 8.190 nan 0.000 0.461 149 T N -0.816 113.611 114.554 -0.212 0.000 2.809 149 T HA -0.018 4.332 4.350 0.000 0.000 0.260 149 T C 1.585 176.241 174.700 -0.073 0.000 1.039 149 T CA 1.219 63.255 62.100 -0.106 0.000 1.141 149 T CB -0.286 68.482 68.868 -0.166 0.000 0.869 149 T HN 0.377 nan 8.240 nan 0.000 0.437 150 F N 1.976 121.825 119.950 -0.169 0.000 2.216 150 F HA -0.066 4.461 4.527 0.000 0.000 0.300 150 F C 2.306 178.159 175.800 0.089 0.000 1.085 150 F CA 0.812 58.770 58.000 -0.070 0.000 1.326 150 F CB -0.287 38.635 39.000 -0.130 0.000 1.027 150 F HN 0.131 nan 8.300 nan 0.000 0.497 151 D N -0.736 119.743 120.400 0.132 0.000 2.077 151 D HA -0.219 4.421 4.640 0.000 0.000 0.196 151 D C 2.306 178.728 176.300 0.204 0.000 0.986 151 D CA 1.485 55.528 54.000 0.072 0.000 0.829 151 D CB -0.851 39.886 40.800 -0.105 0.000 0.983 151 D HN 0.336 nan 8.370 nan 0.000 0.453 152 Y N 0.489 120.820 120.300 0.051 0.000 2.241 152 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 152 Y C 2.465 178.385 175.900 0.033 0.000 1.166 152 Y CA -0.138 57.977 58.100 0.026 0.000 1.203 152 Y CB -0.037 38.414 38.460 -0.015 0.000 0.977 152 Y HN -0.012 nan 8.280 nan 0.000 0.529 153 L N -0.212 121.133 121.223 0.203 0.000 2.005 153 L HA -0.224 4.116 4.340 0.000 0.000 0.207 153 L C 1.991 178.940 176.870 0.131 0.000 1.072 153 L CA 1.979 56.869 54.840 0.083 0.000 0.744 153 L CB -0.791 41.240 42.059 -0.048 0.000 0.895 153 L HN 0.102 nan 8.230 nan 0.000 0.433 154 H N -0.244 118.940 119.070 0.189 0.000 2.293 154 H HA -0.014 4.542 4.556 0.000 0.000 0.300 154 H C 2.218 177.695 175.328 0.249 0.000 1.082 154 H CA 1.670 57.920 56.048 0.336 0.000 1.308 154 H CB -0.684 29.296 29.762 0.364 0.000 1.375 154 H HN 0.489 nan 8.280 nan 0.000 0.495 155 A N -0.785 122.233 122.820 0.330 0.000 2.054 155 A HA -0.281 4.039 4.320 0.000 0.000 0.223 155 A C 2.344 179.996 177.584 0.113 0.000 1.169 155 A CA 2.562 54.725 52.037 0.211 0.000 0.655 155 A CB -0.788 18.346 19.000 0.224 0.000 0.812 155 A HN 0.514 nan 8.150 nan 0.000 0.462 156 T N -3.012 111.575 114.554 0.054 0.000 2.987 156 T HA 0.429 4.779 4.350 0.000 0.000 0.248 156 T C 1.883 176.477 174.700 -0.176 0.000 0.997 156 T CA 1.031 63.096 62.100 -0.057 0.000 1.013 156 T CB -0.229 68.588 68.868 -0.087 0.000 1.077 156 T HN 0.507 nan 8.240 nan 0.000 0.483 157 A N 0.283 122.966 122.820 -0.227 0.000 1.902 157 A HA 0.176 4.496 4.320 0.000 0.000 0.217 157 A C 1.331 178.491 177.584 -0.707 0.000 1.181 157 A CA 1.223 52.897 52.037 -0.605 0.000 0.623 157 A CB -0.626 18.055 19.000 -0.532 0.000 0.818 157 A HN 0.583 nan 8.150 nan 0.000 0.443 158 F N 0.446 120.376 119.950 -0.035 0.000 2.654 158 F HA 0.167 4.694 4.527 0.000 0.000 0.303 158 F C 0.778 176.586 175.800 0.014 0.000 1.099 158 F CA -0.401 57.622 58.000 0.038 0.000 1.270 158 F CB -0.064 39.021 39.000 0.141 0.000 1.024 158 F HN 0.338 nan 8.300 nan 0.000 0.548 159 Q N 0.445 120.299 119.800 0.091 0.000 2.492 159 Q HA 0.077 4.417 4.340 0.000 0.000 0.366 159 Q C 1.234 177.272 176.000 0.063 0.000 1.172 159 Q CA 0.978 56.814 55.803 0.055 0.000 1.089 159 Q CB 0.004 28.728 28.738 -0.023 0.000 1.174 159 Q HN 0.516 nan 8.270 nan 0.000 0.421 160 G N 1.401 110.235 108.800 0.058 0.000 2.179 160 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 160 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 160 G C 0.276 175.212 174.900 0.061 0.000 0.977 160 G CA 0.624 45.753 45.100 0.048 0.000 0.641 160 G HN 1.295 nan 8.290 nan 0.000 0.533 161 T N -3.803 110.804 114.554 0.088 0.000 2.718 161 T HA 0.835 5.185 4.350 0.000 0.000 0.267 161 T C 1.625 176.351 174.700 0.043 0.000 0.957 161 T CA 0.666 62.808 62.100 0.070 0.000 1.025 161 T CB 1.227 70.151 68.868 0.093 0.000 1.355 161 T HN 1.242 nan 8.240 nan 0.000 0.572 162 A N -0.199 122.619 122.820 -0.002 0.000 1.897 162 A HA 0.231 4.551 4.320 0.000 0.000 0.215 162 A C 2.355 179.901 177.584 -0.063 0.000 1.181 162 A CA 0.850 52.864 52.037 -0.038 0.000 0.620 162 A CB -1.274 17.675 19.000 -0.085 0.000 0.821 162 A HN 0.738 nan 8.150 nan 0.000 0.443 163 L N -0.453 120.697 121.223 -0.121 0.000 2.265 163 L HA -0.169 4.171 4.340 0.000 0.000 0.215 163 L C 2.617 179.533 176.870 0.076 0.000 1.117 163 L CA 0.735 55.476 54.840 -0.165 0.000 0.782 163 L CB -0.322 41.401 42.059 -0.560 0.000 0.914 163 L HN 0.436 nan 8.230 nan 0.000 0.441 164 A N -0.185 122.726 122.820 0.151 0.000 2.258 164 A HA -0.009 4.311 4.320 0.000 0.000 0.206 164 A C 0.848 178.505 177.584 0.123 0.000 1.222 164 A CA 0.321 52.485 52.037 0.211 0.000 0.822 164 A CB -0.458 18.652 19.000 0.183 0.000 0.804 164 A HN 0.270 nan 8.150 nan 0.000 0.483 165 R N 0.471 121.006 120.500 0.058 0.000 2.532 165 R HA 0.402 4.742 4.340 0.000 0.000 0.295 165 R C -0.026 176.257 176.300 -0.029 0.000 0.968 165 R CA -0.085 56.025 56.100 0.016 0.000 0.916 165 R CB 1.120 31.420 30.300 0.000 0.000 1.124 165 R HN 0.381 nan 8.270 nan 0.000 0.463 166 T N -1.542 112.983 114.554 -0.047 0.000 2.898 166 T HA 0.057 4.407 4.350 0.000 0.000 0.301 166 T C 1.464 176.082 174.700 -0.136 0.000 1.049 166 T CA -0.819 61.217 62.100 -0.106 0.000 1.095 166 T CB 1.041 69.838 68.868 -0.118 0.000 0.976 166 T HN 0.221 nan 8.240 nan 0.000 0.539 167 V N 1.672 121.472 119.914 -0.189 0.000 2.453 167 V HA -0.066 4.054 4.120 0.000 0.000 0.247 167 V C 2.490 178.377 176.094 -0.344 0.000 1.048 167 V CA 1.645 63.824 62.300 -0.201 0.000 1.049 167 V CB -0.891 30.823 31.823 -0.181 0.000 0.672 167 V HN 0.853 nan 8.190 nan 0.000 0.457 168 E N 0.436 120.320 120.200 -0.527 0.000 2.268 168 E HA 0.237 4.587 4.350 0.000 0.000 0.195 168 E C 1.199 177.641 176.600 -0.264 0.000 0.995 168 E CA 0.724 56.708 56.400 -0.692 0.000 0.836 168 E CB -0.397 28.931 29.700 -0.620 0.000 0.763 168 E HN 0.629 nan 8.360 nan 0.000 0.491 169 G N -0.346 108.353 108.800 -0.169 0.000 2.796 169 G HA2 -0.246 3.714 3.960 0.000 0.000 0.571 169 G HA3 -0.246 3.714 3.960 0.000 0.000 0.571 169 G C 0.190 175.056 174.900 -0.057 0.000 1.370 169 G CA -0.426 44.630 45.100 -0.073 0.000 0.856 169 G HN 0.123 nan 8.290 nan 0.000 0.538 170 T N -0.534 114.009 114.554 -0.019 0.000 2.698 170 T HA 0.460 4.810 4.350 0.000 0.000 0.295 170 T C 1.872 176.562 174.700 -0.016 0.000 1.007 170 T CA 0.767 62.861 62.100 -0.009 0.000 0.980 170 T CB 0.752 69.628 68.868 0.015 0.000 1.036 170 T HN 0.767 nan 8.240 nan 0.000 0.526 171 T N 0.550 115.095 114.554 -0.014 0.000 2.939 171 T HA -0.019 4.331 4.350 0.000 0.000 0.254 171 T C 1.992 176.669 174.700 -0.038 0.000 1.041 171 T CA 0.492 62.575 62.100 -0.029 0.000 1.142 171 T CB -0.069 68.784 68.868 -0.026 0.000 0.874 171 T HN 0.429 nan 8.240 nan 0.000 0.452 172 E N 1.680 121.875 120.200 -0.010 0.000 2.110 172 E HA -0.067 4.283 4.350 0.000 0.000 0.193 172 E C 2.028 178.648 176.600 0.033 0.000 0.988 172 E CA 0.988 57.392 56.400 0.008 0.000 0.804 172 E CB -0.365 29.390 29.700 0.091 0.000 0.745 172 E HN 0.384 nan 8.360 nan 0.000 0.458 173 N N 0.680 119.413 118.700 0.054 0.000 2.080 173 N HA -0.062 4.678 4.740 0.000 0.000 0.189 173 N C 1.982 177.552 175.510 0.100 0.000 1.036 173 N CA 0.830 53.932 53.050 0.085 0.000 0.846 173 N CB -0.263 38.267 38.487 0.071 0.000 1.015 173 N HN 0.113 nan 8.380 nan 0.000 0.423 174 I N 0.737 121.356 120.570 0.082 0.000 2.361 174 I HA -0.236 3.934 4.170 0.000 0.000 0.251 174 I C 1.694 177.883 176.117 0.119 0.000 1.133 174 I CA 1.113 62.501 61.300 0.147 0.000 1.413 174 I CB -0.070 37.929 38.000 -0.003 0.000 1.073 174 I HN 0.153 nan 8.210 nan 0.000 0.424 175 K N -0.571 119.788 120.400 -0.068 0.000 2.288 175 K HA -0.078 4.242 4.320 0.000 0.000 0.201 175 K C 1.372 177.783 176.600 -0.316 0.000 1.048 175 K CA 0.818 56.962 56.287 -0.239 0.000 0.956 175 K CB 0.100 32.330 32.500 -0.450 0.000 0.746 175 K HN 0.423 nan 8.250 nan 0.000 0.461 176 H N -0.793 118.319 119.070 0.070 0.000 3.241 176 H HA 0.186 4.742 4.556 0.000 0.000 0.260 176 H C 0.240 175.570 175.328 0.004 0.000 1.084 176 H CA -0.315 55.753 56.048 0.034 0.000 1.203 176 H CB 0.349 30.124 29.762 0.022 0.000 1.524 176 H HN -0.009 nan 8.280 nan 0.000 0.521 177 L N 2.626 123.910 121.223 0.102 0.000 2.615 177 L HA -0.046 4.294 4.340 0.000 0.000 0.284 177 L C 0.308 177.098 176.870 -0.134 0.000 1.237 177 L CA 0.855 55.679 54.840 -0.027 0.000 0.905 177 L CB 0.367 42.379 42.059 -0.079 0.000 1.149 177 L HN 0.086 nan 8.230 nan 0.000 0.499 178 T N 3.428 117.910 114.554 -0.119 0.000 2.944 178 T HA 0.197 4.547 4.350 0.000 0.000 0.284 178 T C 1.054 175.651 174.700 -0.172 0.000 1.010 178 T CA -0.694 61.331 62.100 -0.125 0.000 1.025 178 T CB 1.864 70.694 68.868 -0.064 0.000 1.079 178 T HN 0.578 nan 8.240 nan 0.000 0.516 179 R N 0.893 121.304 120.500 -0.149 0.000 2.133 179 R HA -0.202 4.138 4.340 0.000 0.000 0.247 179 R C 2.324 178.557 176.300 -0.111 0.000 1.151 179 R CA 1.906 57.921 56.100 -0.142 0.000 0.971 179 R CB -0.665 29.577 30.300 -0.097 0.000 0.866 179 R HN 0.754 nan 8.270 nan 0.000 0.447 180 A N 1.183 123.953 122.820 -0.084 0.000 1.873 180 A HA -0.257 4.063 4.320 0.000 0.000 0.218 180 A C 1.637 179.187 177.584 -0.057 0.000 1.193 180 A CA 2.245 54.245 52.037 -0.061 0.000 0.629 180 A CB -0.811 18.161 19.000 -0.047 0.000 0.826 180 A HN 0.543 nan 8.150 nan 0.000 0.447 181 D N 0.247 120.610 120.400 -0.061 0.000 2.104 181 D HA -0.142 4.498 4.640 0.000 0.000 0.194 181 D C 1.907 178.193 176.300 -0.024 0.000 0.994 181 D CA 1.463 55.443 54.000 -0.033 0.000 0.830 181 D CB -0.301 40.476 40.800 -0.037 0.000 0.959 181 D HN 0.472 nan 8.370 nan 0.000 0.452 182 L N 0.667 121.830 121.223 -0.101 0.000 2.017 182 L HA -0.163 4.177 4.340 0.000 0.000 0.208 182 L C 2.588 179.433 176.870 -0.043 0.000 1.073 182 L CA 1.193 55.968 54.840 -0.108 0.000 0.745 182 L CB -0.905 41.033 42.059 -0.202 0.000 0.894 182 L HN 0.052 nan 8.230 nan 0.000 0.432 183 A N 1.079 123.862 122.820 -0.062 0.000 1.849 183 A HA -0.297 4.023 4.320 0.000 0.000 0.217 183 A C 2.603 180.161 177.584 -0.042 0.000 1.202 183 A CA 2.728 54.733 52.037 -0.053 0.000 0.629 183 A CB -1.129 17.838 19.000 -0.055 0.000 0.834 183 A HN 0.515 nan 8.150 nan 0.000 0.447 184 S N -1.787 113.893 115.700 -0.033 0.000 2.402 184 S HA -0.277 4.193 4.470 0.000 0.000 0.233 184 S C 1.898 176.467 174.600 -0.052 0.000 1.030 184 S CA 1.847 60.021 58.200 -0.045 0.000 1.003 184 S CB -0.766 62.416 63.200 -0.030 0.000 0.813 184 S HN 0.666 nan 8.310 nan 0.000 0.477 185 Y N 1.986 122.215 120.300 -0.118 0.000 2.163 185 Y HA 0.039 4.589 4.550 0.000 0.000 0.288 185 Y C 1.976 177.747 175.900 -0.216 0.000 1.136 185 Y CA 1.704 59.757 58.100 -0.078 0.000 1.147 185 Y CB -0.316 38.111 38.460 -0.054 0.000 0.987 185 Y HN 0.288 nan 8.280 nan 0.000 0.509 186 I N 0.114 120.600 120.570 -0.139 0.000 2.179 186 I HA -0.318 3.852 4.170 0.000 0.000 0.242 186 I C 2.032 178.018 176.117 -0.218 0.000 1.088 186 I CA 1.619 62.684 61.300 -0.391 0.000 1.357 186 I CB -0.585 37.301 38.000 -0.191 0.000 1.051 186 I HN 0.264 nan 8.210 nan 0.000 0.409 187 D N 0.866 121.180 120.400 -0.144 0.000 2.104 187 D HA -0.150 4.490 4.640 0.000 0.000 0.194 187 D C 2.204 178.404 176.300 -0.167 0.000 0.994 187 D CA 2.155 56.090 54.000 -0.109 0.000 0.830 187 D CB -0.219 40.526 40.800 -0.092 0.000 0.959 187 D HN 0.370 nan 8.370 nan 0.000 0.452 188 T N 0.084 114.458 114.554 -0.302 0.000 2.857 188 T HA -0.076 4.274 4.350 0.000 0.000 0.266 188 T C 1.639 176.007 174.700 -0.553 0.000 1.048 188 T CA 0.915 62.746 62.100 -0.448 0.000 1.139 188 T CB 0.015 68.506 68.868 -0.628 0.000 0.874 188 T HN 0.269 nan 8.240 nan 0.000 0.455 189 H N -0.214 118.652 119.070 -0.340 0.000 2.422 189 H HA 0.275 4.831 4.556 0.000 0.000 0.303 189 H C 0.569 175.893 175.328 -0.006 0.000 1.033 189 H CA -0.074 55.779 56.048 -0.326 0.000 1.335 189 H CB -0.318 29.015 29.762 -0.714 0.000 1.458 189 H HN 0.361 nan 8.280 nan 0.000 0.556 190 F N 2.897 122.816 119.950 -0.051 0.000 2.685 190 F HA 0.119 4.646 4.527 0.000 0.000 0.349 190 F C 0.301 176.094 175.800 -0.011 0.000 1.294 190 F CA -0.016 57.984 58.000 -0.000 0.000 1.201 190 F CB -0.228 38.800 39.000 0.046 0.000 1.615 190 F HN -0.201 nan 8.300 nan 0.000 0.674 191 K N 0.878 121.363 120.400 0.141 0.000 2.397 191 K HA 0.458 4.778 4.320 0.000 0.000 0.253 191 K C 0.633 177.245 176.600 0.021 0.000 0.932 191 K CA -0.514 55.811 56.287 0.064 0.000 0.795 191 K CB 2.047 34.561 32.500 0.022 0.000 1.159 191 K HN 0.358 nan 8.250 nan 0.000 0.424 192 A N 5.175 128.001 122.820 0.009 0.000 1.916 192 A HA -0.213 4.107 4.320 0.000 0.000 0.224 192 A C -0.476 177.079 177.584 -0.049 0.000 1.366 192 A CA 2.134 54.146 52.037 -0.042 0.000 0.692 192 A CB -1.588 17.404 19.000 -0.014 0.000 0.841 192 A HN 0.667 nan 8.150 nan 0.000 0.480 193 P HA -0.152 nan 4.420 nan 0.000 0.219 193 P C 0.981 178.275 177.300 -0.010 0.000 1.146 193 P CA 1.450 64.543 63.100 -0.012 0.000 0.808 193 P CB -0.187 31.513 31.700 -0.000 0.000 0.779 194 R N -1.736 118.757 120.500 -0.011 0.000 2.334 194 R HA 0.318 4.658 4.340 0.000 0.000 0.216 194 R C 1.181 177.472 176.300 -0.015 0.000 0.905 194 R CA 0.018 56.114 56.100 -0.007 0.000 1.064 194 R CB -0.065 30.227 30.300 -0.013 0.000 1.046 194 R HN 0.279 nan 8.270 nan 0.000 0.508 195 M N 0.050 119.624 119.600 -0.044 0.000 2.654 195 M HA 0.411 4.891 4.480 0.000 0.000 0.310 195 M C -0.831 175.431 176.300 -0.063 0.000 1.211 195 M CA -0.951 54.307 55.300 -0.070 0.000 0.947 195 M CB 2.569 35.075 32.600 -0.158 0.000 1.647 195 M HN -0.282 nan 8.290 nan 0.000 0.481 196 V N 2.486 122.390 119.914 -0.017 0.000 2.610 196 V HA 0.282 4.402 4.120 0.000 0.000 0.298 196 V C -1.257 174.884 176.094 0.079 0.000 1.067 196 V CA -0.700 61.615 62.300 0.025 0.000 0.894 196 V CB 1.971 33.845 31.823 0.086 0.000 1.015 196 V HN 0.616 nan 8.190 nan 0.000 0.432 197 L N 5.309 126.537 121.223 0.009 0.000 2.283 197 L HA 0.820 5.160 4.340 0.000 0.000 0.287 197 L C 0.370 177.336 176.870 0.160 0.000 1.073 197 L CA 0.420 55.313 54.840 0.089 0.000 0.822 197 L CB 0.648 42.733 42.059 0.044 0.000 1.186 197 L HN 0.806 nan 8.230 nan 0.000 0.436 198 A N 4.357 127.338 122.820 0.268 0.000 2.355 198 A HA 1.013 5.333 4.320 0.000 0.000 0.324 198 A C -0.870 176.859 177.584 0.242 0.000 1.117 198 A CA 0.038 52.208 52.037 0.220 0.000 0.785 198 A CB 1.551 20.652 19.000 0.167 0.000 1.254 198 A HN 1.131 nan 8.150 nan 0.000 0.453 199 A N -0.133 122.777 122.820 0.150 0.000 2.605 199 A HA 0.931 5.251 4.320 0.000 0.000 0.294 199 A C -0.692 176.940 177.584 0.079 0.000 1.062 199 A CA 0.096 52.215 52.037 0.137 0.000 0.682 199 A CB 0.937 20.014 19.000 0.128 0.000 1.278 199 A HN 2.644 nan 8.150 nan 0.000 0.410 200 A N -0.179 122.681 122.820 0.067 0.000 2.594 200 A HA 1.075 5.395 4.320 0.000 0.000 0.295 200 A C 0.242 177.848 177.584 0.037 0.000 1.071 200 A CA 0.301 52.359 52.037 0.035 0.000 0.685 200 A CB 1.009 20.013 19.000 0.007 0.000 1.285 200 A HN 2.936 nan 8.150 nan 0.000 0.405 201 G N -0.295 108.521 108.800 0.025 0.000 2.225 201 G HA2 0.470 4.430 3.960 0.000 0.000 0.203 201 G HA3 0.470 4.430 3.960 0.000 0.000 0.203 201 G C 0.311 175.223 174.900 0.020 0.000 1.335 201 G CA 0.063 45.177 45.100 0.023 0.000 1.183 201 G HN 1.956 nan 8.290 nan 0.000 0.488 202 G N 0.550 109.361 108.800 0.018 0.000 3.161 202 G HA2 0.580 4.540 3.960 0.000 0.000 0.293 202 G HA3 0.580 4.540 3.960 0.000 0.000 0.293 202 G C -0.198 174.714 174.900 0.020 0.000 0.893 202 G CA 0.056 45.166 45.100 0.016 0.000 1.756 202 G HN 0.690 nan 8.290 nan 0.000 0.549 203 I N 0.019 120.606 120.570 0.030 0.000 2.865 203 I HA 0.295 4.465 4.170 0.000 0.000 0.302 203 I C -0.109 176.037 176.117 0.049 0.000 1.140 203 I CA -1.039 60.283 61.300 0.036 0.000 1.021 203 I CB 2.586 40.614 38.000 0.045 0.000 1.233 203 I HN 0.239 nan 8.210 nan 0.000 0.427 204 S N 2.479 118.207 115.700 0.046 0.000 2.439 204 S HA 0.126 4.596 4.470 0.000 0.000 0.282 204 S C 1.003 175.650 174.600 0.079 0.000 1.170 204 S CA -0.081 58.153 58.200 0.057 0.000 1.054 204 S CB 0.181 63.400 63.200 0.032 0.000 0.956 204 S HN 0.709 nan 8.310 nan 0.000 0.490 205 H N 5.338 124.417 119.070 0.015 0.000 2.321 205 H HA -0.143 4.413 4.556 0.000 0.000 0.295 205 H C 1.907 177.248 175.328 0.023 0.000 1.102 205 H CA 2.702 58.761 56.048 0.018 0.000 1.266 205 H CB -0.064 29.705 29.762 0.011 0.000 1.363 205 H HN 0.744 nan 8.280 nan 0.000 0.492 206 K N 0.424 120.766 120.400 -0.098 0.000 1.969 206 K HA -0.217 4.103 4.320 0.000 0.000 0.223 206 K C 2.114 178.652 176.600 -0.103 0.000 1.048 206 K CA 2.048 58.251 56.287 -0.139 0.000 0.983 206 K CB -0.279 32.199 32.500 -0.037 0.000 0.738 206 K HN 0.480 nan 8.250 nan 0.000 0.446 207 E N 0.394 120.572 120.200 -0.037 0.000 2.279 207 E HA -0.254 4.096 4.350 0.000 0.000 0.205 207 E C 1.899 178.494 176.600 -0.009 0.000 1.028 207 E CA 1.282 57.673 56.400 -0.014 0.000 0.830 207 E CB -0.157 29.545 29.700 0.003 0.000 0.736 207 E HN 0.263 nan 8.360 nan 0.000 0.478 208 L N 0.024 121.231 121.223 -0.026 0.000 2.049 208 L HA -0.063 4.277 4.340 0.000 0.000 0.203 208 L C 2.286 179.149 176.870 -0.012 0.000 1.074 208 L CA 1.202 56.042 54.840 0.001 0.000 0.749 208 L CB -0.618 41.457 42.059 0.026 0.000 0.907 208 L HN -0.016 nan 8.230 nan 0.000 0.439 209 V N 0.105 119.950 119.914 -0.116 0.000 2.469 209 V HA -0.287 3.833 4.120 0.000 0.000 0.251 209 V C 2.124 178.205 176.094 -0.021 0.000 1.064 209 V CA 2.349 64.590 62.300 -0.098 0.000 1.066 209 V CB -0.544 31.140 31.823 -0.232 0.000 0.667 209 V HN 0.572 nan 8.190 nan 0.000 0.461 210 D N 0.689 121.076 120.400 -0.022 0.000 2.077 210 D HA -0.108 4.532 4.640 0.000 0.000 0.196 210 D C 2.262 178.593 176.300 0.052 0.000 0.986 210 D CA 1.790 55.794 54.000 0.006 0.000 0.829 210 D CB -0.579 40.221 40.800 -0.001 0.000 0.983 210 D HN 0.541 nan 8.370 nan 0.000 0.453 211 A N 1.225 124.094 122.820 0.082 0.000 1.986 211 A HA -0.146 4.174 4.320 0.000 0.000 0.220 211 A C 2.278 180.015 177.584 0.255 0.000 1.171 211 A CA 2.448 54.591 52.037 0.177 0.000 0.640 211 A CB -0.643 18.431 19.000 0.124 0.000 0.811 211 A HN 0.265 nan 8.150 nan 0.000 0.451 212 A N -0.095 122.842 122.820 0.194 0.000 1.841 212 A HA -0.142 4.178 4.320 0.000 0.000 0.214 212 A C 2.177 179.897 177.584 0.226 0.000 1.195 212 A CA 1.445 53.653 52.037 0.284 0.000 0.611 212 A CB -0.552 18.585 19.000 0.228 0.000 0.835 212 A HN 0.537 nan 8.150 nan 0.000 0.443 213 R N -0.733 119.838 120.500 0.119 0.000 2.133 213 R HA -0.241 4.099 4.340 0.000 0.000 0.247 213 R C 2.495 178.813 176.300 0.030 0.000 1.151 213 R CA 1.912 58.051 56.100 0.066 0.000 0.971 213 R CB -0.332 29.982 30.300 0.023 0.000 0.866 213 R HN 0.775 nan 8.270 nan 0.000 0.447 214 Q N -0.550 119.243 119.800 -0.012 0.000 2.049 214 Q HA -0.137 4.203 4.340 0.000 0.000 0.198 214 Q C 1.212 177.030 176.000 -0.304 0.000 0.971 214 Q CA 1.555 57.244 55.803 -0.190 0.000 0.833 214 Q CB 0.221 28.771 28.738 -0.314 0.000 0.896 214 Q HN 0.545 nan 8.270 nan 0.000 0.434 215 H N -2.300 116.744 119.070 -0.044 0.000 2.639 215 H HA 0.167 4.723 4.556 0.000 0.000 0.267 215 H C -0.341 174.890 175.328 -0.161 0.000 0.958 215 H CA 0.070 56.036 56.048 -0.137 0.000 1.221 215 H CB 0.408 30.023 29.762 -0.246 0.000 1.446 215 H HN 0.062 nan 8.280 nan 0.000 0.512 216 F N 2.546 122.566 119.950 0.116 0.000 2.509 216 F HA 0.212 4.739 4.527 0.000 0.000 0.344 216 F C 0.049 175.870 175.800 0.035 0.000 1.197 216 F CA -0.776 57.264 58.000 0.066 0.000 1.294 216 F CB 0.455 39.490 39.000 0.059 0.000 1.643 216 F HN -0.021 nan 8.300 nan 0.000 0.596 217 S N 1.045 116.857 115.700 0.186 0.000 2.653 217 S HA 0.762 5.232 4.470 0.000 0.000 0.272 217 S C -0.294 174.364 174.600 0.097 0.000 1.221 217 S CA -0.654 57.609 58.200 0.106 0.000 1.149 217 S CB 1.139 64.365 63.200 0.043 0.000 1.029 217 S HN 0.459 nan 8.310 nan 0.000 0.481 218 G N 1.531 110.391 108.800 0.099 0.000 2.481 218 G HA2 0.685 4.645 3.960 0.000 0.000 0.315 218 G HA3 0.685 4.645 3.960 0.000 0.000 0.315 218 G C -1.143 173.796 174.900 0.066 0.000 1.231 218 G CA -0.899 44.256 45.100 0.092 0.000 0.968 218 G HN 0.759 nan 8.290 nan 0.000 0.482 219 V N 0.274 120.240 119.914 0.087 0.000 2.815 219 V HA 0.727 4.847 4.120 0.000 0.000 0.314 219 V C 0.049 176.176 176.094 0.056 0.000 1.064 219 V CA -0.896 61.416 62.300 0.019 0.000 0.952 219 V CB 1.962 33.763 31.823 -0.037 0.000 1.020 219 V HN 0.961 nan 8.190 nan 0.000 0.439 220 S N 1.320 116.968 115.700 -0.087 0.000 2.498 220 S HA 0.688 5.158 4.470 0.000 0.000 0.317 220 S C -0.285 174.234 174.600 -0.135 0.000 1.090 220 S CA -0.513 57.686 58.200 -0.001 0.000 1.089 220 S CB 1.098 64.297 63.200 -0.003 0.000 0.997 220 S HN 0.421 nan 8.310 nan 0.000 0.470 221 F N 1.944 121.913 119.950 0.031 0.000 2.387 221 F HA 0.162 4.689 4.527 0.000 0.000 0.278 221 F C 1.960 177.799 175.800 0.064 0.000 1.010 221 F CA 0.515 58.538 58.000 0.039 0.000 1.236 221 F CB -0.849 38.170 39.000 0.032 0.000 1.137 221 F HN 0.598 nan 8.300 nan 0.000 0.604 222 T N -1.202 113.532 114.554 0.301 0.000 2.753 222 T HA 0.054 4.404 4.350 0.000 0.000 0.309 222 T C 0.844 175.708 174.700 0.273 0.000 1.043 222 T CA 0.094 62.360 62.100 0.277 0.000 0.964 222 T CB -0.054 68.969 68.868 0.258 0.000 1.206 222 T HN 0.446 nan 8.240 nan 0.000 0.528 223 Y N -0.541 119.790 120.300 0.052 0.000 2.397 223 Y HA 0.314 4.864 4.550 0.000 0.000 0.292 223 Y C 2.288 178.210 175.900 0.037 0.000 1.115 223 Y CA -0.399 57.724 58.100 0.038 0.000 1.208 223 Y CB -0.273 38.206 38.460 0.031 0.000 1.046 223 Y HN 0.222 nan 8.280 nan 0.000 0.552 224 K N 1.659 121.714 120.400 -0.576 0.000 2.034 224 K HA -0.223 4.097 4.320 0.000 0.000 0.214 224 K C 1.650 178.135 176.600 -0.191 0.000 1.051 224 K CA 2.142 58.120 56.287 -0.514 0.000 0.931 224 K CB -0.509 31.762 32.500 -0.381 0.000 0.715 224 K HN 0.621 nan 8.250 nan 0.000 0.446 225 E N 0.541 120.697 120.200 -0.074 0.000 2.160 225 E HA -0.183 4.167 4.350 0.000 0.000 0.195 225 E C 0.933 177.528 176.600 -0.009 0.000 0.991 225 E CA 1.293 57.684 56.400 -0.016 0.000 0.810 225 E CB -0.083 29.645 29.700 0.047 0.000 0.742 225 E HN 0.300 nan 8.360 nan 0.000 0.466 226 D N -0.349 120.052 120.400 0.001 0.000 2.328 226 D HA 0.130 4.770 4.640 0.000 0.000 0.221 226 D C -0.531 175.774 176.300 0.008 0.000 1.072 226 D CA 0.070 54.078 54.000 0.014 0.000 0.850 226 D CB 0.418 41.240 40.800 0.036 0.000 0.922 226 D HN 0.081 nan 8.370 nan 0.000 0.516 227 A N 0.461 123.266 122.820 -0.025 0.000 2.290 227 A HA 0.484 4.804 4.320 0.000 0.000 0.310 227 A C -0.258 177.324 177.584 -0.004 0.000 1.202 227 A CA -0.576 51.449 52.037 -0.021 0.000 0.837 227 A CB 1.153 20.106 19.000 -0.079 0.000 1.139 227 A HN 0.082 nan 8.150 nan 0.000 0.509 228 V N 6.191 126.118 119.914 0.023 0.000 2.304 228 V HA 0.411 4.531 4.120 0.000 0.000 0.269 228 V C -1.776 174.356 176.094 0.063 0.000 1.036 228 V CA -1.898 60.428 62.300 0.044 0.000 0.840 228 V CB 0.658 32.513 31.823 0.054 0.000 1.036 228 V HN 0.930 nan 8.190 nan 0.000 0.466 229 P HA 0.138 nan 4.420 nan 0.000 0.267 229 P C -0.507 176.860 177.300 0.111 0.000 1.195 229 P CA 0.169 63.322 63.100 0.088 0.000 0.773 229 P CB 0.902 32.668 31.700 0.111 0.000 0.837 230 I N 1.917 122.537 120.570 0.082 0.000 2.377 230 I HA 0.248 4.418 4.170 0.000 0.000 0.293 230 I C 0.660 176.807 176.117 0.049 0.000 0.987 230 I CA -1.075 60.268 61.300 0.071 0.000 1.185 230 I CB 1.362 39.399 38.000 0.060 0.000 1.341 230 I HN 0.211 nan 8.210 nan 0.000 0.455 231 L N 7.584 128.817 121.223 0.017 0.000 2.395 231 L HA 0.361 4.701 4.340 0.000 0.000 0.269 231 L C -1.754 175.104 176.870 -0.019 0.000 1.133 231 L CA -1.561 53.256 54.840 -0.038 0.000 0.812 231 L CB 0.674 42.634 42.059 -0.165 0.000 1.125 231 L HN 0.414 nan 8.230 nan 0.000 0.452 232 P HA 0.054 nan 4.420 nan 0.000 0.271 232 P C -0.605 176.694 177.300 -0.001 0.000 1.233 232 P CA -0.417 62.684 63.100 0.003 0.000 0.764 232 P CB 0.585 32.289 31.700 0.006 0.000 0.825 233 R N 2.968 123.482 120.500 0.023 0.000 2.619 233 R HA 0.027 4.367 4.340 0.000 0.000 0.268 233 R C -0.659 175.674 176.300 0.056 0.000 0.990 233 R CA 0.238 56.363 56.100 0.042 0.000 1.092 233 R CB 0.021 30.360 30.300 0.065 0.000 0.935 233 R HN 0.504 nan 8.270 nan 0.000 0.415 234 C N 4.692 124.037 119.300 0.075 0.000 2.330 234 C HA 0.356 4.816 4.460 0.000 0.000 0.344 234 C C 0.382 175.535 174.990 0.272 0.000 1.273 234 C CA -0.558 58.538 59.018 0.131 0.000 1.879 234 C CB 0.642 28.390 27.740 0.014 0.000 2.376 234 C HN 0.788 nan 8.230 nan 0.000 0.534 235 R N 2.981 123.637 120.500 0.261 0.000 2.221 235 R HA 0.333 4.673 4.340 0.000 0.000 0.327 235 R C -0.963 175.514 176.300 0.295 0.000 1.033 235 R CA -0.354 55.895 56.100 0.248 0.000 0.887 235 R CB 0.460 30.844 30.300 0.139 0.000 1.057 235 R HN 0.691 nan 8.270 nan 0.000 0.455 236 F N 3.278 123.303 119.950 0.125 0.000 2.427 236 F HA 0.222 4.749 4.527 0.000 0.000 0.352 236 F C -0.551 175.219 175.800 -0.049 0.000 1.100 236 F CA 0.527 58.502 58.000 -0.042 0.000 1.191 236 F CB 1.302 40.263 39.000 -0.064 0.000 1.128 236 F HN 0.378 nan 8.300 nan 0.000 0.533 237 T N 5.070 119.193 114.554 -0.720 0.000 2.809 237 T HA 0.399 4.749 4.350 0.000 0.000 0.284 237 T C 0.102 174.429 174.700 -0.622 0.000 0.992 237 T CA -0.548 61.270 62.100 -0.469 0.000 0.957 237 T CB 1.188 69.884 68.868 -0.287 0.000 0.942 237 T HN 0.873 nan 8.240 nan 0.000 0.439 238 G N 2.825 111.432 108.800 -0.322 0.000 2.428 238 G HA2 0.468 4.428 3.960 0.000 0.000 0.293 238 G HA3 0.468 4.428 3.960 0.000 0.000 0.293 238 G C 0.205 174.907 174.900 -0.330 0.000 1.059 238 G CA -0.213 44.772 45.100 -0.191 0.000 1.194 238 G HN 0.823 nan 8.290 nan 0.000 0.435 239 S N 1.294 116.797 115.700 -0.328 0.000 2.843 239 S HA 0.828 5.298 4.470 0.000 0.000 0.301 239 S C -0.846 173.638 174.600 -0.194 0.000 1.206 239 S CA -0.875 57.087 58.200 -0.397 0.000 0.875 239 S CB 2.056 65.077 63.200 -0.298 0.000 1.248 239 S HN 0.863 nan 8.310 nan 0.000 0.555 240 E N -0.475 119.631 120.200 -0.157 0.000 2.392 240 E HA 0.749 5.099 4.350 0.000 0.000 0.279 240 E C -1.622 174.930 176.600 -0.080 0.000 0.964 240 E CA -1.076 55.302 56.400 -0.036 0.000 0.777 240 E CB 1.916 31.676 29.700 0.100 0.000 1.249 240 E HN 0.785 nan 8.360 nan 0.000 0.449 241 I N 1.110 121.630 120.570 -0.083 0.000 2.512 241 I HA 0.452 4.622 4.170 0.000 0.000 0.287 241 I C -1.443 174.593 176.117 -0.135 0.000 1.069 241 I CA -0.768 60.446 61.300 -0.145 0.000 1.056 241 I CB 1.256 39.122 38.000 -0.224 0.000 1.229 241 I HN 0.549 nan 8.210 nan 0.000 0.429 242 R N 6.579 127.008 120.500 -0.119 0.000 2.320 242 R HA 0.611 4.951 4.340 0.000 0.000 0.319 242 R C -0.748 175.495 176.300 -0.094 0.000 0.969 242 R CA -0.690 55.364 56.100 -0.077 0.000 0.857 242 R CB 1.838 32.119 30.300 -0.031 0.000 1.160 242 R HN 0.644 nan 8.270 nan 0.000 0.491 243 A N 4.205 126.975 122.820 -0.084 0.000 2.341 243 A HA 0.301 4.621 4.320 0.000 0.000 0.326 243 A C -0.035 177.561 177.584 0.020 0.000 1.402 243 A CA -0.531 51.478 52.037 -0.047 0.000 0.957 243 A CB 0.251 19.252 19.000 0.001 0.000 1.151 243 A HN 0.691 nan 8.150 nan 0.000 0.533 244 R N 1.813 122.321 120.500 0.013 0.000 2.428 244 R HA 0.482 4.822 4.340 0.000 0.000 0.294 244 R C -1.574 174.747 176.300 0.035 0.000 1.000 244 R CA -0.330 55.788 56.100 0.029 0.000 0.960 244 R CB 0.909 31.221 30.300 0.021 0.000 1.076 244 R HN 0.611 nan 8.270 nan 0.000 0.475 245 D N 2.650 123.076 120.400 0.043 0.000 2.362 245 D HA 0.060 4.700 4.640 0.000 0.000 0.232 245 D C -0.753 175.573 176.300 0.044 0.000 1.329 245 D CA -0.343 53.682 54.000 0.041 0.000 0.944 245 D CB 0.960 41.788 40.800 0.046 0.000 1.471 245 D HN 0.545 nan 8.370 nan 0.000 0.533 246 D N 1.678 122.101 120.400 0.038 0.000 2.392 246 D HA -0.009 4.631 4.640 0.000 0.000 0.228 246 D C 1.504 177.827 176.300 0.039 0.000 1.003 246 D CA 0.343 54.366 54.000 0.040 0.000 0.917 246 D CB 0.412 41.232 40.800 0.033 0.000 0.890 246 D HN 0.456 nan 8.370 nan 0.000 0.532 247 A N -0.044 122.798 122.820 0.037 0.000 2.238 247 A HA 0.141 4.461 4.320 0.000 0.000 0.210 247 A C 1.048 178.654 177.584 0.038 0.000 1.179 247 A CA -0.135 51.922 52.037 0.034 0.000 0.827 247 A CB 0.110 19.127 19.000 0.028 0.000 0.856 247 A HN 0.123 nan 8.150 nan 0.000 0.488 248 L N 0.744 121.995 121.223 0.047 0.000 2.371 248 L HA 0.200 4.540 4.340 0.000 0.000 0.272 248 L C -0.836 176.069 176.870 0.059 0.000 1.124 248 L CA -1.702 53.170 54.840 0.054 0.000 0.816 248 L CB 0.724 42.824 42.059 0.068 0.000 1.129 248 L HN 0.133 nan 8.230 nan 0.000 0.448 249 P HA -0.123 nan 4.420 nan 0.000 0.215 249 P C 0.234 177.572 177.300 0.062 0.000 1.157 249 P CA 1.409 64.538 63.100 0.048 0.000 0.868 249 P CB 0.187 31.903 31.700 0.027 0.000 0.788 250 V N -4.651 115.308 119.914 0.075 0.000 3.158 250 V HA 0.902 5.022 4.120 0.000 0.000 0.311 250 V C -0.983 175.197 176.094 0.143 0.000 1.181 250 V CA -1.182 61.175 62.300 0.095 0.000 1.054 250 V CB 1.431 33.268 31.823 0.023 0.000 1.085 250 V HN 0.190 nan 8.190 nan 0.000 0.446 251 A N 0.566 123.472 122.820 0.142 0.000 2.337 251 A HA 0.842 5.162 4.320 0.000 0.000 0.331 251 A C -0.614 177.046 177.584 0.126 0.000 1.137 251 A CA -0.663 51.472 52.037 0.164 0.000 0.807 251 A CB 0.968 20.052 19.000 0.141 0.000 1.250 251 A HN 1.050 nan 8.150 nan 0.000 0.468 252 H N 0.206 119.318 119.070 0.069 0.000 2.538 252 H HA 0.601 5.157 4.556 0.000 0.000 0.353 252 H C -1.346 173.937 175.328 -0.076 0.000 1.109 252 H CA -0.365 55.720 56.048 0.061 0.000 1.192 252 H CB 2.014 31.872 29.762 0.159 0.000 1.555 252 H HN 0.404 nan 8.280 nan 0.000 0.518 253 V N 1.651 121.444 119.914 -0.202 0.000 2.760 253 V HA 0.613 4.733 4.120 0.000 0.000 0.309 253 V C -0.605 175.311 176.094 -0.296 0.000 1.077 253 V CA -0.825 61.251 62.300 -0.374 0.000 0.910 253 V CB 1.830 33.212 31.823 -0.734 0.000 1.008 253 V HN 0.907 nan 8.190 nan 0.000 0.424 254 A N 4.171 126.858 122.820 -0.222 0.000 2.398 254 A HA 0.948 5.268 4.320 0.000 0.000 0.301 254 A C -1.632 175.799 177.584 -0.255 0.000 1.041 254 A CA -0.478 51.419 52.037 -0.235 0.000 0.711 254 A CB 1.630 20.387 19.000 -0.404 0.000 1.240 254 A HN 0.855 nan 8.150 nan 0.000 0.420 255 L N 1.834 122.808 121.223 -0.414 0.000 2.408 255 L HA 0.927 5.267 4.340 0.000 0.000 0.268 255 L C -0.189 176.540 176.870 -0.236 0.000 0.986 255 L CA 0.262 54.858 54.840 -0.406 0.000 0.820 255 L CB 1.923 43.536 42.059 -0.744 0.000 1.303 255 L HN 1.334 nan 8.230 nan 0.000 0.411 256 A N 3.313 126.177 122.820 0.074 0.000 2.610 256 A HA 0.835 5.155 4.320 0.000 0.000 0.291 256 A C -1.508 176.265 177.584 0.316 0.000 1.086 256 A CA -0.179 52.003 52.037 0.241 0.000 0.677 256 A CB 1.582 20.751 19.000 0.281 0.000 1.278 256 A HN 1.043 nan 8.150 nan 0.000 0.414 257 V N -1.621 118.404 119.914 0.186 0.000 3.046 257 V HA 0.729 4.849 4.120 0.000 0.000 0.316 257 V C 0.101 175.898 176.094 -0.494 0.000 1.104 257 V CA -0.846 61.410 62.300 -0.073 0.000 1.006 257 V CB 1.511 33.256 31.823 -0.129 0.000 1.058 257 V HN 1.019 nan 8.190 nan 0.000 0.440 258 E N 0.834 120.313 120.200 -1.202 0.000 2.384 258 E HA 0.429 4.779 4.350 0.000 0.000 0.266 258 E C 0.321 176.740 176.600 -0.302 0.000 1.012 258 E CA 0.306 56.116 56.400 -0.984 0.000 0.901 258 E CB 0.940 29.995 29.700 -1.075 0.000 0.967 258 E HN 1.093 nan 8.360 nan 0.000 0.435 259 G N 3.775 112.483 108.800 -0.153 0.000 2.502 259 G HA2 0.238 4.198 3.960 0.000 0.000 0.305 259 G HA3 0.238 4.198 3.960 0.000 0.000 0.305 259 G C -1.724 173.141 174.900 -0.057 0.000 1.190 259 G CA -0.951 44.065 45.100 -0.140 0.000 0.933 259 G HN 0.471 nan 8.290 nan 0.000 0.503 260 P HA 0.123 nan 4.420 nan 0.000 0.215 260 P C 0.784 178.105 177.300 0.035 0.000 1.157 260 P CA 1.440 64.569 63.100 0.048 0.000 0.856 260 P CB 0.290 32.002 31.700 0.019 0.000 0.786 261 G N -1.210 107.556 108.800 -0.058 0.000 2.885 261 G HA2 -0.089 3.871 3.960 0.000 0.000 0.685 261 G HA3 -0.089 3.871 3.960 0.000 0.000 0.685 261 G C -0.015 174.907 174.900 0.037 0.000 1.216 261 G CA -0.404 44.666 45.100 -0.050 0.000 0.790 261 G HN -0.018 nan 8.290 nan 0.000 0.631 262 W N 1.103 122.461 121.300 0.096 0.000 2.187 262 W HA -0.272 4.388 4.660 -0.000 0.000 0.346 262 W C 2.924 179.613 176.519 0.283 0.000 1.443 262 W CA 3.404 60.794 57.345 0.075 0.000 1.482 262 W CB -0.801 28.564 29.460 -0.158 0.000 1.062 262 W HN 1.296 nan 8.180 nan 0.000 0.479 263 A N -0.141 122.949 122.820 0.450 0.000 1.859 263 A HA -0.257 4.063 4.320 0.000 0.000 0.218 263 A C 1.114 178.885 177.584 0.311 0.000 1.209 263 A CA 1.804 54.058 52.037 0.362 0.000 0.639 263 A CB -1.191 17.954 19.000 0.241 0.000 0.835 263 A HN 0.236 nan 8.150 nan 0.000 0.450 264 D N -0.197 120.345 120.400 0.237 0.000 2.586 264 D HA 0.067 4.707 4.640 0.000 0.000 0.234 264 D C -1.593 174.824 176.300 0.194 0.000 1.132 264 D CA -0.976 53.135 54.000 0.185 0.000 0.860 264 D CB 0.889 41.779 40.800 0.149 0.000 1.159 264 D HN 0.060 nan 8.370 nan 0.000 0.490 265 P HA -0.080 nan 4.420 nan 0.000 0.220 265 P C 0.683 178.061 177.300 0.130 0.000 1.148 265 P CA 0.568 63.761 63.100 0.156 0.000 0.803 265 P CB 0.331 32.101 31.700 0.118 0.000 0.782 266 D N -0.967 119.493 120.400 0.100 0.000 2.221 266 D HA -0.155 4.485 4.640 0.000 0.000 0.204 266 D C 1.620 177.919 176.300 -0.001 0.000 0.982 266 D CA 0.744 54.774 54.000 0.050 0.000 0.857 266 D CB -0.758 40.080 40.800 0.063 0.000 0.934 266 D HN 0.181 nan 8.370 nan 0.000 0.475 267 N N 0.452 119.172 118.700 0.033 0.000 2.192 267 N HA -0.130 4.610 4.740 0.000 0.000 0.188 267 N C 1.928 177.516 175.510 0.131 0.000 1.013 267 N CA 0.530 53.605 53.050 0.042 0.000 0.863 267 N CB -0.005 38.578 38.487 0.160 0.000 0.990 267 N HN 0.139 nan 8.380 nan 0.000 0.430 268 V N 1.117 121.100 119.914 0.115 0.000 2.223 268 V HA -0.217 3.903 4.120 0.000 0.000 0.244 268 V C 2.564 178.702 176.094 0.074 0.000 1.045 268 V CA 1.456 63.796 62.300 0.067 0.000 1.000 268 V CB -0.795 31.062 31.823 0.058 0.000 0.635 268 V HN 0.036 nan 8.190 nan 0.000 0.445 269 V N 0.066 120.012 119.914 0.052 0.000 2.250 269 V HA -0.336 3.784 4.120 0.000 0.000 0.250 269 V C 2.389 178.506 176.094 0.038 0.000 1.060 269 V CA 2.299 64.623 62.300 0.040 0.000 1.030 269 V CB -0.869 30.968 31.823 0.024 0.000 0.643 269 V HN 0.453 nan 8.190 nan 0.000 0.445 270 L N -0.778 120.441 121.223 -0.008 0.000 2.081 270 L HA -0.263 4.077 4.340 0.000 0.000 0.212 270 L C 2.532 179.432 176.870 0.050 0.000 1.080 270 L CA 2.120 56.986 54.840 0.044 0.000 0.754 270 L CB -0.801 41.237 42.059 -0.035 0.000 0.893 270 L HN 0.447 nan 8.230 nan 0.000 0.433 271 H N -1.654 117.449 119.070 0.056 0.000 2.428 271 H HA -0.087 4.469 4.556 0.000 0.000 0.296 271 H C 2.198 177.547 175.328 0.035 0.000 1.062 271 H CA 0.984 57.042 56.048 0.017 0.000 1.350 271 H CB 0.187 29.917 29.762 -0.052 0.000 1.403 271 H HN 0.035 nan 8.280 nan 0.000 0.533 272 V N 0.630 120.629 119.914 0.142 0.000 2.270 272 V HA -0.270 3.850 4.120 0.000 0.000 0.245 272 V C 2.618 178.785 176.094 0.121 0.000 1.043 272 V CA 1.598 63.965 62.300 0.111 0.000 1.014 272 V CB -1.033 30.837 31.823 0.078 0.000 0.645 272 V HN 0.569 nan 8.190 nan 0.000 0.447 273 A N 0.382 123.275 122.820 0.121 0.000 1.884 273 A HA -0.359 3.961 4.320 0.000 0.000 0.219 273 A C 2.054 179.737 177.584 0.165 0.000 1.197 273 A CA 2.650 54.775 52.037 0.147 0.000 0.637 273 A CB -1.143 17.968 19.000 0.186 0.000 0.827 273 A HN 0.686 nan 8.150 nan 0.000 0.450 274 N N -0.432 118.351 118.700 0.139 0.000 2.430 274 N HA -0.061 4.679 4.740 0.000 0.000 0.186 274 N C 1.764 177.369 175.510 0.158 0.000 1.032 274 N CA 0.669 53.777 53.050 0.098 0.000 0.893 274 N CB -0.165 38.314 38.487 -0.014 0.000 0.957 274 N HN 0.570 nan 8.380 nan 0.000 0.442 275 A N 0.986 123.916 122.820 0.182 0.000 1.930 275 A HA -0.018 4.302 4.320 0.000 0.000 0.215 275 A C 2.026 179.697 177.584 0.145 0.000 1.176 275 A CA 0.597 52.780 52.037 0.242 0.000 0.632 275 A CB -0.330 18.838 19.000 0.280 0.000 0.819 275 A HN 0.168 nan 8.150 nan 0.000 0.445 276 I N -0.288 120.354 120.570 0.120 0.000 2.264 276 I HA -0.265 3.905 4.170 0.000 0.000 0.248 276 I C 2.153 178.317 176.117 0.078 0.000 1.111 276 I CA 1.396 62.746 61.300 0.083 0.000 1.382 276 I CB -0.295 37.754 38.000 0.082 0.000 1.060 276 I HN 0.296 nan 8.210 nan 0.000 0.418 277 I N -0.233 120.405 120.570 0.113 0.000 2.585 277 I HA 0.054 4.224 4.170 0.000 0.000 0.254 277 I C 1.755 177.987 176.117 0.192 0.000 1.129 277 I CA 0.621 61.995 61.300 0.123 0.000 1.455 277 I CB -0.702 37.375 38.000 0.129 0.000 1.111 277 I HN 0.409 nan 8.210 nan 0.000 0.433 278 G N 2.326 111.228 108.800 0.169 0.000 2.581 278 G HA2 -0.299 3.661 3.960 0.000 0.000 0.291 278 G HA3 -0.299 3.661 3.960 0.000 0.000 0.291 278 G C 0.108 175.088 174.900 0.134 0.000 1.277 278 G CA 0.520 45.702 45.100 0.136 0.000 0.959 278 G HN 0.595 nan 8.290 nan 0.000 0.554 279 R N -1.722 118.710 120.500 -0.114 0.000 2.781 279 R HA 0.765 5.105 4.340 0.000 0.000 0.269 279 R C -1.134 174.668 176.300 -0.830 0.000 1.025 279 R CA -0.925 54.831 56.100 -0.575 0.000 0.914 279 R CB 1.785 31.959 30.300 -0.209 0.000 1.236 279 R HN 1.481 nan 8.270 nan 0.000 0.465 280 Y N 0.326 119.784 120.300 -1.403 0.000 2.656 280 Y HA 0.478 5.028 4.550 -0.000 0.000 0.334 280 Y C -2.342 172.978 175.900 -0.967 0.000 1.179 280 Y CA -0.522 56.685 58.100 -1.488 0.000 1.050 280 Y CB 2.407 40.238 38.460 -1.049 0.000 1.308 280 Y HN 1.040 nan 8.280 nan 0.000 0.456 281 D N 1.764 120.849 120.400 -2.191 0.000 2.745 281 D HA 0.263 4.903 4.640 0.000 0.000 0.221 281 D C -0.140 175.614 176.300 -0.910 0.000 1.237 281 D CA -0.669 52.687 54.000 -1.072 0.000 0.781 281 D CB 1.314 41.986 40.800 -0.215 0.000 1.575 281 D HN 0.466 nan 8.370 nan 0.000 0.482 282 R N 0.681 120.926 120.500 -0.425 0.000 2.330 282 R HA -0.182 4.158 4.340 0.000 0.000 0.271 282 R C 1.420 177.715 176.300 -0.009 0.000 1.206 282 R CA 2.164 58.206 56.100 -0.097 0.000 1.032 282 R CB -1.367 28.961 30.300 0.047 0.000 0.881 282 R HN 0.777 nan 8.270 nan 0.000 0.489 283 T N -3.746 110.821 114.554 0.021 0.000 3.054 283 T HA 0.168 4.518 4.350 0.000 0.000 0.255 283 T C 0.398 175.142 174.700 0.073 0.000 1.035 283 T CA -0.542 61.585 62.100 0.046 0.000 0.941 283 T CB -0.112 68.754 68.868 -0.003 0.000 1.026 283 T HN -0.154 nan 8.240 nan 0.000 0.533 284 F N 2.481 122.337 119.950 -0.157 0.000 2.578 284 F HA 0.496 5.023 4.527 0.000 0.000 0.381 284 F C 1.788 177.594 175.800 0.012 0.000 1.069 284 F CA -0.283 57.674 58.000 -0.072 0.000 1.231 284 F CB 0.507 39.472 39.000 -0.058 0.000 1.086 284 F HN 0.190 nan 8.300 nan 0.000 0.564 285 G N 2.563 111.425 108.800 0.104 0.000 2.408 285 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 285 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 285 G C 1.846 176.825 174.900 0.131 0.000 1.150 285 G CA 0.615 45.769 45.100 0.089 0.000 0.776 285 G HN 0.890 nan 8.290 nan 0.000 0.542 286 G N 0.832 109.732 108.800 0.167 0.000 2.556 286 G HA2 0.154 4.114 3.960 0.000 0.000 0.220 286 G HA3 0.154 4.114 3.960 0.000 0.000 0.220 286 G C 1.456 176.449 174.900 0.156 0.000 1.156 286 G CA 1.411 46.613 45.100 0.171 0.000 0.766 286 G HN 1.503 nan 8.290 nan 0.000 0.583 287 G N 0.563 109.466 108.800 0.171 0.000 2.574 287 G HA2 -0.392 3.568 3.960 0.000 0.000 0.282 287 G HA3 -0.392 3.568 3.960 0.000 0.000 0.282 287 G C 1.108 175.967 174.900 -0.068 0.000 1.257 287 G CA 1.487 46.630 45.100 0.071 0.000 0.956 287 G HN 1.148 nan 8.290 nan 0.000 0.560 288 K N -0.053 120.220 120.400 -0.212 0.000 2.444 288 K HA -0.171 4.149 4.320 0.000 0.000 0.200 288 K C 1.475 177.845 176.600 -0.384 0.000 1.045 288 K CA 2.216 58.293 56.287 -0.350 0.000 0.934 288 K CB -0.209 32.024 32.500 -0.444 0.000 0.756 288 K HN 0.661 nan 8.250 nan 0.000 0.477 289 H N 0.394 119.450 119.070 -0.024 0.000 2.622 289 H HA 0.231 4.787 4.556 0.000 0.000 0.269 289 H C 0.394 175.715 175.328 -0.012 0.000 0.977 289 H CA -0.347 55.689 56.048 -0.019 0.000 1.179 289 H CB 0.062 29.821 29.762 -0.006 0.000 1.458 289 H HN 0.069 nan 8.280 nan 0.000 0.531 290 L N 1.385 122.652 121.223 0.073 0.000 2.593 290 L HA -0.109 4.231 4.340 0.000 0.000 0.287 290 L C 1.484 178.367 176.870 0.022 0.000 1.243 290 L CA 0.011 54.884 54.840 0.055 0.000 0.890 290 L CB 0.533 42.616 42.059 0.040 0.000 1.134 290 L HN 0.087 nan 8.230 nan 0.000 0.502 291 S N 0.424 116.136 115.700 0.020 0.000 2.442 291 S HA -0.119 4.351 4.470 0.000 0.000 0.236 291 S C 1.009 175.604 174.600 -0.007 0.000 1.007 291 S CA 0.804 59.007 58.200 0.005 0.000 0.965 291 S CB -0.078 63.122 63.200 -0.000 0.000 0.773 291 S HN 0.715 nan 8.310 nan 0.000 0.504 292 S N 1.750 117.445 115.700 -0.007 0.000 2.423 292 S HA 0.175 4.645 4.470 0.000 0.000 0.302 292 S C 1.174 175.759 174.600 -0.025 0.000 1.143 292 S CA -0.701 57.501 58.200 0.003 0.000 1.080 292 S CB 0.160 63.388 63.200 0.047 0.000 1.081 292 S HN 0.321 nan 8.310 nan 0.000 0.522 293 R N 2.624 123.098 120.500 -0.043 0.000 2.159 293 R HA -0.198 4.142 4.340 0.000 0.000 0.252 293 R C 1.981 178.207 176.300 -0.125 0.000 1.144 293 R CA 1.881 57.933 56.100 -0.080 0.000 0.961 293 R CB -0.663 29.588 30.300 -0.082 0.000 0.877 293 R HN 0.629 nan 8.270 nan 0.000 0.444 294 L N 0.618 121.756 121.223 -0.143 0.000 2.093 294 L HA -0.011 4.329 4.340 0.000 0.000 0.208 294 L C 2.264 179.036 176.870 -0.164 0.000 1.085 294 L CA 1.809 56.492 54.840 -0.262 0.000 0.755 294 L CB -0.588 41.164 42.059 -0.512 0.000 0.904 294 L HN 0.171 nan 8.230 nan 0.000 0.435 295 A N -0.346 122.478 122.820 0.007 0.000 1.902 295 A HA -0.078 4.242 4.320 0.000 0.000 0.217 295 A C 2.467 179.832 177.584 -0.366 0.000 1.181 295 A CA 1.760 53.721 52.037 -0.126 0.000 0.623 295 A CB -1.163 17.777 19.000 -0.100 0.000 0.818 295 A HN 0.562 nan 8.150 nan 0.000 0.443 296 A N 0.042 122.721 122.820 -0.234 0.000 1.841 296 A HA -0.142 4.178 4.320 0.000 0.000 0.216 296 A C 2.182 179.595 177.584 -0.284 0.000 1.199 296 A CA 1.688 53.580 52.037 -0.242 0.000 0.621 296 A CB -0.892 18.009 19.000 -0.165 0.000 0.835 296 A HN 0.481 nan 8.150 nan 0.000 0.445 297 L N -0.773 120.310 121.223 -0.233 0.000 2.043 297 L HA -0.280 4.060 4.340 0.000 0.000 0.212 297 L C 3.123 179.857 176.870 -0.226 0.000 1.075 297 L CA 1.235 55.958 54.840 -0.195 0.000 0.752 297 L CB -0.673 41.318 42.059 -0.113 0.000 0.891 297 L HN 0.491 nan 8.230 nan 0.000 0.432 298 A N -0.385 122.259 122.820 -0.293 0.000 1.917 298 A HA -0.181 4.139 4.320 0.000 0.000 0.219 298 A C 2.328 179.691 177.584 -0.367 0.000 1.182 298 A CA 2.159 53.998 52.037 -0.329 0.000 0.633 298 A CB -0.846 17.904 19.000 -0.416 0.000 0.819 298 A HN 0.222 nan 8.150 nan 0.000 0.448 299 V N -0.360 119.270 119.914 -0.474 0.000 2.283 299 V HA -0.222 3.898 4.120 0.000 0.000 0.243 299 V C 2.502 178.430 176.094 -0.276 0.000 1.039 299 V CA 2.070 64.155 62.300 -0.359 0.000 1.016 299 V CB -0.736 30.881 31.823 -0.344 0.000 0.650 299 V HN 0.676 nan 8.190 nan 0.000 0.449 300 E N -0.337 119.649 120.200 -0.356 0.000 2.049 300 E HA -0.251 4.099 4.350 0.000 0.000 0.198 300 E C 1.905 178.214 176.600 -0.484 0.000 1.007 300 E CA 1.729 57.846 56.400 -0.472 0.000 0.809 300 E CB -0.074 29.210 29.700 -0.693 0.000 0.749 300 E HN 0.700 nan 8.360 nan 0.000 0.450 301 H N -0.601 118.389 119.070 -0.133 0.000 2.586 301 H HA 0.163 4.719 4.556 0.000 0.000 0.273 301 H C 0.007 175.267 175.328 -0.113 0.000 0.997 301 H CA 0.247 56.228 56.048 -0.112 0.000 1.177 301 H CB 0.657 30.352 29.762 -0.112 0.000 1.471 301 H HN 0.002 nan 8.280 nan 0.000 0.538 302 K N 0.630 120.998 120.400 -0.054 0.000 3.393 302 K HA -0.151 4.169 4.320 0.000 0.000 0.272 302 K C 0.881 177.437 176.600 -0.073 0.000 1.004 302 K CA 0.034 56.279 56.287 -0.070 0.000 0.764 302 K CB -2.016 30.451 32.500 -0.055 0.000 1.373 302 K HN 0.306 nan 8.250 nan 0.000 0.458 303 L N -1.702 119.466 121.223 -0.091 0.000 2.131 303 L HA -0.017 4.323 4.340 0.000 0.000 0.206 303 L C 1.374 178.173 176.870 -0.117 0.000 1.087 303 L CA 1.319 56.087 54.840 -0.121 0.000 0.767 303 L CB -0.181 41.771 42.059 -0.179 0.000 0.917 303 L HN 0.710 nan 8.230 nan 0.000 0.441 304 C N -4.919 114.339 119.300 -0.071 0.000 3.292 304 C HA 0.374 4.834 4.460 0.000 0.000 0.369 304 C C 1.251 176.228 174.990 -0.022 0.000 1.664 304 C CA -0.853 58.165 59.018 -0.001 0.000 1.204 304 C CB 1.481 29.282 27.740 0.101 0.000 1.978 304 C HN 0.147 nan 8.230 nan 0.000 0.435 305 H N 0.422 119.558 119.070 0.110 0.000 2.729 305 H HA 0.343 4.899 4.556 0.000 0.000 0.263 305 H C 0.565 175.905 175.328 0.021 0.000 0.961 305 H CA 1.443 57.532 56.048 0.067 0.000 1.217 305 H CB 0.854 30.634 29.762 0.030 0.000 1.447 305 H HN 0.948 nan 8.280 nan 0.000 0.496 306 S N -0.025 115.781 115.700 0.178 0.000 2.683 306 S HA 0.389 4.859 4.470 0.000 0.000 0.278 306 S C -1.448 173.257 174.600 0.175 0.000 1.059 306 S CA -1.054 57.178 58.200 0.053 0.000 0.847 306 S CB 1.331 64.524 63.200 -0.012 0.000 1.078 306 S HN 0.198 nan 8.310 nan 0.000 0.456 307 F N -0.513 119.470 119.950 0.054 0.000 2.693 307 F HA 0.872 5.399 4.527 0.000 0.000 0.309 307 F C -1.685 174.183 175.800 0.114 0.000 1.129 307 F CA -0.708 57.347 58.000 0.092 0.000 0.948 307 F CB 1.305 40.349 39.000 0.073 0.000 1.315 307 F HN 1.014 nan 8.300 nan 0.000 0.447 308 Q N 0.972 121.084 119.800 0.519 0.000 2.352 308 Q HA 0.565 4.905 4.340 0.000 0.000 0.270 308 Q C -1.519 174.813 176.000 0.554 0.000 1.006 308 Q CA -0.937 55.109 55.803 0.405 0.000 0.880 308 Q CB 2.176 31.113 28.738 0.332 0.000 1.392 308 Q HN 0.920 nan 8.270 nan 0.000 0.401 309 T N -0.337 114.461 114.554 0.407 0.000 2.874 309 T HA 0.795 5.145 4.350 0.000 0.000 0.281 309 T C -0.205 174.668 174.700 0.288 0.000 0.994 309 T CA -0.481 61.775 62.100 0.260 0.000 1.015 309 T CB 0.450 69.392 68.868 0.123 0.000 1.028 309 T HN 0.679 nan 8.240 nan 0.000 0.523 310 F N -1.043 118.931 119.950 0.041 0.000 2.654 310 F HA 0.628 5.155 4.527 -0.000 0.000 0.314 310 F C -1.187 174.506 175.800 -0.178 0.000 1.116 310 F CA -1.247 56.767 58.000 0.025 0.000 1.017 310 F CB 1.310 40.433 39.000 0.206 0.000 1.285 310 F HN 0.538 nan 8.300 nan 0.000 0.448 311 N N 2.270 120.982 118.700 0.019 0.000 2.844 311 N HA 0.227 4.967 4.740 0.000 0.000 0.268 311 N C -1.259 174.248 175.510 -0.004 0.000 1.574 311 N CA -0.171 52.785 53.050 -0.157 0.000 0.838 311 N CB 0.941 39.105 38.487 -0.539 0.000 1.177 311 N HN 0.733 nan 8.380 nan 0.000 0.495 312 T N 1.071 115.700 114.554 0.125 0.000 2.834 312 T HA 0.218 4.568 4.350 0.000 0.000 0.298 312 T C 0.006 174.484 174.700 -0.369 0.000 0.966 312 T CA 0.354 62.416 62.100 -0.064 0.000 1.141 312 T CB 0.374 69.247 68.868 0.008 0.000 0.905 312 T HN 0.216 nan 8.240 nan 0.000 0.535 313 S N 2.328 117.647 115.700 -0.635 0.000 2.578 313 S HA 0.723 5.193 4.470 0.000 0.000 0.301 313 S C -1.061 173.037 174.600 -0.838 0.000 1.091 313 S CA -0.707 56.905 58.200 -0.980 0.000 1.032 313 S CB 1.102 63.237 63.200 -1.775 0.000 1.064 313 S HN 0.666 nan 8.310 nan 0.000 0.508 314 Y N -0.365 119.712 120.300 -0.372 0.000 2.705 314 Y HA 0.216 4.766 4.550 0.000 0.000 0.332 314 Y C 1.849 177.864 175.900 0.192 0.000 1.157 314 Y CA -1.181 56.960 58.100 0.069 0.000 1.091 314 Y CB 1.252 39.748 38.460 0.060 0.000 1.301 314 Y HN 0.766 nan 8.280 nan 0.000 0.488 315 S N 0.048 116.065 115.700 0.528 0.000 2.377 315 S HA -0.272 4.198 4.470 0.000 0.000 0.224 315 S C 0.941 175.697 174.600 0.261 0.000 1.042 315 S CA 2.199 60.632 58.200 0.387 0.000 1.086 315 S CB -0.475 62.862 63.200 0.228 0.000 0.995 315 S HN 0.876 nan 8.310 nan 0.000 0.428 316 D N -0.606 119.909 120.400 0.192 0.000 2.423 316 D HA 0.184 4.824 4.640 0.000 0.000 0.208 316 D C 1.179 177.570 176.300 0.153 0.000 1.068 316 D CA 0.624 54.714 54.000 0.150 0.000 0.860 316 D CB 0.213 41.081 40.800 0.112 0.000 0.992 316 D HN 0.487 nan 8.370 nan 0.000 0.504 317 T N -1.187 113.478 114.554 0.184 0.000 2.555 317 T HA 0.638 4.988 4.350 0.000 0.000 0.234 317 T C -0.621 174.170 174.700 0.152 0.000 0.837 317 T CA 0.308 62.537 62.100 0.215 0.000 1.163 317 T CB 1.527 70.599 68.868 0.339 0.000 1.556 317 T HN 0.337 nan 8.240 nan 0.000 0.520 318 G N -0.270 108.674 108.800 0.241 0.000 2.320 318 G HA2 0.454 4.414 3.960 0.000 0.000 0.297 318 G HA3 0.454 4.414 3.960 0.000 0.000 0.297 318 G C -2.419 172.569 174.900 0.147 0.000 1.344 318 G CA -0.725 44.399 45.100 0.040 0.000 0.851 318 G HN 0.757 nan 8.290 nan 0.000 0.567 319 L N 0.244 121.503 121.223 0.060 0.000 2.482 319 L HA 0.560 4.900 4.340 0.000 0.000 0.269 319 L C -1.524 175.480 176.870 0.225 0.000 0.967 319 L CA -0.518 54.431 54.840 0.183 0.000 0.851 319 L CB 2.278 44.508 42.059 0.286 0.000 1.242 319 L HN 0.595 nan 8.230 nan 0.000 0.404 320 F N 3.154 123.054 119.950 -0.083 0.000 2.445 320 F HA 0.787 5.314 4.527 0.000 0.000 0.348 320 F C 0.231 175.850 175.800 -0.301 0.000 1.125 320 F CA 0.060 57.908 58.000 -0.253 0.000 0.983 320 F CB 1.471 40.295 39.000 -0.292 0.000 1.198 320 F HN 0.477 nan 8.300 nan 0.000 0.436 321 G N 4.258 112.463 108.800 -0.991 0.000 2.696 321 G HA2 0.506 4.466 3.960 0.000 0.000 0.151 321 G HA3 0.506 4.466 3.960 0.000 0.000 0.151 321 G C -1.652 172.793 174.900 -0.758 0.000 1.197 321 G CA -0.131 44.614 45.100 -0.593 0.000 1.053 321 G HN 0.885 nan 8.290 nan 0.000 0.546 322 F N -0.988 118.753 119.950 -0.349 0.000 2.725 322 F HA 0.767 5.294 4.527 0.000 0.000 0.309 322 F C -1.439 174.598 175.800 0.395 0.000 1.132 322 F CA -1.272 56.789 58.000 0.102 0.000 0.957 322 F CB 1.405 40.365 39.000 -0.067 0.000 1.286 322 F HN 0.765 nan 8.300 nan 0.000 0.440 323 H N 2.548 122.008 119.070 0.651 0.000 2.759 323 H HA 0.672 5.228 4.556 0.000 0.000 0.354 323 H C -2.128 173.474 175.328 0.457 0.000 1.074 323 H CA -0.923 55.343 56.048 0.364 0.000 1.226 323 H CB 2.093 32.026 29.762 0.285 0.000 1.648 323 H HN 0.773 nan 8.280 nan 0.000 0.529 324 F N 2.712 122.660 119.950 -0.003 0.000 2.603 324 F HA 0.664 5.191 4.527 0.000 0.000 0.317 324 F C -1.966 173.674 175.800 -0.266 0.000 1.066 324 F CA -1.017 56.911 58.000 -0.120 0.000 0.941 324 F CB 0.892 39.931 39.000 0.064 0.000 1.291 324 F HN 0.122 nan 8.300 nan 0.000 0.472 325 V N 1.807 121.740 119.914 0.032 0.000 2.604 325 V HA 0.971 5.091 4.120 0.000 0.000 0.305 325 V C -0.205 176.025 176.094 0.227 0.000 1.043 325 V CA -0.233 61.992 62.300 -0.125 0.000 0.888 325 V CB 0.821 32.459 31.823 -0.307 0.000 0.995 325 V HN 1.360 nan 8.190 nan 0.000 0.429 326 A N 2.782 125.753 122.820 0.253 0.000 2.581 326 A HA 0.676 4.996 4.320 0.000 0.000 0.290 326 A C -1.431 176.310 177.584 0.261 0.000 1.119 326 A CA -0.749 51.469 52.037 0.302 0.000 0.670 326 A CB 1.222 20.360 19.000 0.231 0.000 1.280 326 A HN 0.671 nan 8.150 nan 0.000 0.425 327 D N 1.291 121.814 120.400 0.206 0.000 2.344 327 D HA 0.289 4.929 4.640 0.000 0.000 0.244 327 D C -1.252 175.120 176.300 0.120 0.000 1.134 327 D CA -0.903 53.196 54.000 0.165 0.000 0.930 327 D CB 0.996 41.873 40.800 0.127 0.000 1.175 327 D HN 0.274 nan 8.370 nan 0.000 0.437 328 P HA -0.161 nan 4.420 nan 0.000 0.216 328 P C 1.355 178.694 177.300 0.064 0.000 1.154 328 P CA 1.168 64.317 63.100 0.083 0.000 0.865 328 P CB 0.273 32.013 31.700 0.067 0.000 0.789 329 L N -0.292 120.960 121.223 0.048 0.000 2.627 329 L HA 0.057 4.397 4.340 0.000 0.000 0.233 329 L C 1.708 178.583 176.870 0.008 0.000 1.144 329 L CA 0.921 55.775 54.840 0.024 0.000 0.892 329 L CB -0.597 41.471 42.059 0.014 0.000 1.039 329 L HN 0.148 nan 8.230 nan 0.000 0.442 330 S N -2.762 112.949 115.700 0.018 0.000 2.847 330 S HA 0.231 4.701 4.470 0.000 0.000 0.254 330 S C 1.348 175.941 174.600 -0.012 0.000 1.039 330 S CA -0.447 57.744 58.200 -0.015 0.000 1.113 330 S CB -0.056 63.125 63.200 -0.031 0.000 1.092 330 S HN 0.243 nan 8.310 nan 0.000 0.620 331 I N 1.923 122.527 120.570 0.057 0.000 2.208 331 I HA -0.166 4.004 4.170 0.000 0.000 0.245 331 I C 2.512 178.665 176.117 0.060 0.000 1.097 331 I CA 1.862 63.243 61.300 0.134 0.000 1.363 331 I CB -0.585 37.541 38.000 0.210 0.000 1.051 331 I HN 0.296 nan 8.210 nan 0.000 0.413 332 D N 1.403 121.823 120.400 0.033 0.000 2.103 332 D HA -0.228 4.412 4.640 0.000 0.000 0.190 332 D C 1.825 178.117 176.300 -0.013 0.000 0.997 332 D CA 1.725 55.732 54.000 0.012 0.000 0.833 332 D CB -0.071 40.716 40.800 -0.021 0.000 0.961 332 D HN 0.255 nan 8.370 nan 0.000 0.447 333 D N -0.446 119.919 120.400 -0.059 0.000 2.123 333 D HA -0.191 4.449 4.640 0.000 0.000 0.196 333 D C 2.038 178.289 176.300 -0.082 0.000 0.992 333 D CA 0.870 54.839 54.000 -0.053 0.000 0.833 333 D CB -0.341 40.392 40.800 -0.111 0.000 0.954 333 D HN 0.276 nan 8.370 nan 0.000 0.455 334 M N 0.616 120.076 119.600 -0.233 0.000 2.065 334 M HA -0.170 4.310 4.480 0.000 0.000 0.259 334 M C 2.113 178.081 176.300 -0.554 0.000 1.069 334 M CA 1.291 56.288 55.300 -0.504 0.000 1.110 334 M CB -0.404 31.705 32.600 -0.819 0.000 1.328 334 M HN -0.044 nan 8.290 nan 0.000 0.405 335 M N -0.285 119.103 119.600 -0.354 0.000 2.108 335 M HA -0.172 4.308 4.480 0.000 0.000 0.261 335 M C 1.885 178.136 176.300 -0.082 0.000 1.066 335 M CA 1.857 57.115 55.300 -0.069 0.000 1.107 335 M CB -1.044 31.661 32.600 0.174 0.000 1.356 335 M HN 0.436 nan 8.290 nan 0.000 0.406 336 F N 0.221 120.063 119.950 -0.180 0.000 2.069 336 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 336 F C 2.209 177.883 175.800 -0.210 0.000 1.113 336 F CA 2.045 59.946 58.000 -0.165 0.000 1.214 336 F CB -1.030 37.878 39.000 -0.153 0.000 0.978 336 F HN 0.300 nan 8.300 nan 0.000 0.474 337 C N 0.774 119.837 119.300 -0.396 0.000 2.425 337 C HA -0.046 4.414 4.460 0.000 0.000 0.277 337 C C 3.133 177.786 174.990 -0.562 0.000 1.280 337 C CA 0.868 59.580 59.018 -0.511 0.000 1.744 337 C CB -1.973 25.563 27.740 -0.340 0.000 1.989 337 C HN 0.667 nan 8.230 nan 0.000 0.491 338 A N 0.767 123.218 122.820 -0.614 0.000 1.841 338 A HA -0.255 4.065 4.320 0.000 0.000 0.216 338 A C 2.125 179.315 177.584 -0.656 0.000 1.199 338 A CA 1.813 53.346 52.037 -0.840 0.000 0.621 338 A CB -0.832 17.521 19.000 -1.078 0.000 0.835 338 A HN 0.728 nan 8.150 nan 0.000 0.445 339 Q N -0.735 118.827 119.800 -0.397 0.000 2.152 339 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 339 Q C 2.174 178.080 176.000 -0.157 0.000 0.985 339 Q CA 1.221 56.923 55.803 -0.168 0.000 0.863 339 Q CB -0.578 28.117 28.738 -0.070 0.000 0.904 339 Q HN 0.708 nan 8.270 nan 0.000 0.422 340 G N 1.687 110.270 108.800 -0.361 0.000 2.476 340 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 340 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 340 G C 1.266 176.048 174.900 -0.196 0.000 1.164 340 G CA 0.860 45.744 45.100 -0.360 0.000 0.768 340 G HN 0.236 nan 8.290 nan 0.000 0.560 341 E N -0.362 119.702 120.200 -0.226 0.000 2.274 341 E HA -0.057 4.293 4.350 0.000 0.000 0.194 341 E C 2.056 178.712 176.600 0.093 0.000 0.996 341 E CA 0.287 56.615 56.400 -0.119 0.000 0.840 341 E CB -0.205 29.363 29.700 -0.220 0.000 0.772 341 E HN 0.621 nan 8.360 nan 0.000 0.491 342 W N 0.703 121.952 121.300 -0.085 0.000 2.407 342 W HA 0.004 4.664 4.660 0.000 0.000 0.305 342 W C 2.056 178.595 176.519 0.033 0.000 1.196 342 W CA 0.587 57.946 57.345 0.023 0.000 1.311 342 W CB -0.557 28.958 29.460 0.092 0.000 1.135 342 W HN 0.043 nan 8.180 nan 0.000 0.514 343 M N -0.311 119.445 119.600 0.261 0.000 2.202 343 M HA -0.189 4.291 4.480 0.000 0.000 0.262 343 M C 2.016 178.388 176.300 0.120 0.000 1.063 343 M CA 1.464 56.875 55.300 0.185 0.000 1.097 343 M CB -1.567 31.107 32.600 0.124 0.000 1.382 343 M HN 0.047 nan 8.290 nan 0.000 0.413 344 R N 0.243 120.782 120.500 0.065 0.000 2.120 344 R HA -0.076 4.264 4.340 0.000 0.000 0.234 344 R C 2.205 178.534 176.300 0.049 0.000 1.123 344 R CA 0.948 57.063 56.100 0.026 0.000 0.975 344 R CB -0.135 30.158 30.300 -0.011 0.000 0.866 344 R HN 0.318 nan 8.270 nan 0.000 0.446 345 L N -0.452 120.820 121.223 0.081 0.000 1.994 345 L HA -0.288 4.052 4.340 0.000 0.000 0.208 345 L C 2.458 179.353 176.870 0.042 0.000 1.071 345 L CA 1.421 56.302 54.840 0.068 0.000 0.745 345 L CB -0.336 41.778 42.059 0.092 0.000 0.892 345 L HN 0.398 nan 8.230 nan 0.000 0.431 346 C N -1.238 118.096 119.300 0.057 0.000 2.432 346 C HA -0.086 4.374 4.460 0.000 0.000 0.282 346 C C 2.672 177.678 174.990 0.026 0.000 1.388 346 C CA 1.221 60.266 59.018 0.045 0.000 1.777 346 C CB -1.240 26.581 27.740 0.135 0.000 1.882 346 C HN 0.714 nan 8.230 nan 0.000 0.520 347 T N -2.542 112.039 114.554 0.046 0.000 3.058 347 T HA 0.058 4.408 4.350 0.000 0.000 0.247 347 T C 0.979 175.686 174.700 0.011 0.000 0.987 347 T CA 0.898 63.015 62.100 0.028 0.000 1.062 347 T CB -0.278 68.624 68.868 0.058 0.000 1.048 347 T HN 0.448 nan 8.240 nan 0.000 0.468 348 S N 1.423 117.128 115.700 0.007 0.000 2.617 348 S HA 0.385 4.855 4.470 0.000 0.000 0.237 348 S C -0.237 174.363 174.600 0.000 0.000 1.142 348 S CA -0.625 57.573 58.200 -0.003 0.000 1.167 348 S CB -0.054 63.134 63.200 -0.020 0.000 1.068 348 S HN 0.283 nan 8.310 nan 0.000 0.470 349 T N 3.684 118.243 114.554 0.008 0.000 2.884 349 T HA 0.484 4.834 4.350 0.000 0.000 0.298 349 T C 0.763 175.468 174.700 0.009 0.000 0.998 349 T CA -0.051 62.056 62.100 0.013 0.000 1.124 349 T CB 1.145 70.026 68.868 0.022 0.000 0.931 349 T HN 0.711 nan 8.240 nan 0.000 0.531 350 T N 0.327 114.887 114.554 0.009 0.000 2.910 350 T HA 0.418 4.768 4.350 0.000 0.000 0.279 350 T C 0.997 175.704 174.700 0.012 0.000 0.989 350 T CA -0.896 61.209 62.100 0.007 0.000 0.968 350 T CB 1.130 69.999 68.868 0.003 0.000 1.135 350 T HN 0.324 nan 8.240 nan 0.000 0.562 351 E N 0.352 120.558 120.200 0.010 0.000 2.216 351 E HA 0.004 4.354 4.350 0.000 0.000 0.192 351 E C 2.380 178.988 176.600 0.014 0.000 0.988 351 E CA 0.712 57.120 56.400 0.013 0.000 0.834 351 E CB -0.406 29.300 29.700 0.011 0.000 0.772 351 E HN 0.653 nan 8.360 nan 0.000 0.479 352 S N 1.251 116.957 115.700 0.010 0.000 2.368 352 S HA -0.122 4.348 4.470 0.000 0.000 0.224 352 S C 1.817 176.426 174.600 0.014 0.000 1.029 352 S CA 0.929 59.135 58.200 0.010 0.000 0.988 352 S CB -0.135 63.068 63.200 0.005 0.000 0.838 352 S HN 0.329 nan 8.310 nan 0.000 0.462 353 E N 0.965 121.174 120.200 0.015 0.000 2.077 353 E HA -0.136 4.214 4.350 0.000 0.000 0.193 353 E C 2.408 179.027 176.600 0.032 0.000 0.989 353 E CA 1.590 58.003 56.400 0.021 0.000 0.800 353 E CB -0.486 29.227 29.700 0.021 0.000 0.746 353 E HN 0.563 nan 8.360 nan 0.000 0.452 354 V N 0.098 120.031 119.914 0.032 0.000 2.358 354 V HA -0.228 3.892 4.120 0.000 0.000 0.246 354 V C 2.333 178.450 176.094 0.039 0.000 1.047 354 V CA 1.960 64.284 62.300 0.039 0.000 1.035 354 V CB -0.628 31.216 31.823 0.035 0.000 0.658 354 V HN 0.097 nan 8.190 nan 0.000 0.452 355 K N 0.699 121.116 120.400 0.029 0.000 2.020 355 K HA -0.279 4.041 4.320 0.000 0.000 0.212 355 K C 2.595 179.214 176.600 0.030 0.000 1.050 355 K CA 2.289 58.592 56.287 0.025 0.000 0.929 355 K CB -0.359 32.151 32.500 0.017 0.000 0.714 355 K HN 0.529 nan 8.250 nan 0.000 0.443 356 R N 0.168 120.688 120.500 0.032 0.000 2.081 356 R HA -0.134 4.206 4.340 0.000 0.000 0.235 356 R C 2.192 178.537 176.300 0.075 0.000 1.131 356 R CA 1.396 57.521 56.100 0.041 0.000 0.960 356 R CB -0.414 29.904 30.300 0.029 0.000 0.856 356 R HN 0.312 nan 8.270 nan 0.000 0.436 357 A N 1.463 124.329 122.820 0.076 0.000 1.892 357 A HA -0.248 4.072 4.320 0.000 0.000 0.218 357 A C 2.056 179.708 177.584 0.114 0.000 1.188 357 A CA 2.022 54.126 52.037 0.112 0.000 0.631 357 A CB -0.431 18.624 19.000 0.092 0.000 0.822 357 A HN 0.407 nan 8.150 nan 0.000 0.447 358 K N -0.351 120.093 120.400 0.073 0.000 2.002 358 K HA -0.130 4.190 4.320 0.000 0.000 0.209 358 K C 1.877 178.500 176.600 0.039 0.000 1.048 358 K CA 1.476 57.793 56.287 0.050 0.000 0.930 358 K CB -0.280 32.243 32.500 0.039 0.000 0.714 358 K HN 0.441 nan 8.250 nan 0.000 0.438 359 N N 0.465 119.187 118.700 0.036 0.000 2.205 359 N HA -0.198 4.542 4.740 0.000 0.000 0.186 359 N C 1.822 177.364 175.510 0.053 0.000 1.015 359 N CA 1.322 54.380 53.050 0.013 0.000 0.862 359 N CB -0.324 38.164 38.487 0.003 0.000 0.986 359 N HN 0.332 nan 8.380 nan 0.000 0.429 360 H N 0.631 119.703 119.070 0.003 0.000 2.395 360 H HA 0.034 4.590 4.556 0.000 0.000 0.299 360 H C 1.992 177.328 175.328 0.014 0.000 1.070 360 H CA 0.885 56.942 56.048 0.015 0.000 1.356 360 H CB -0.318 29.463 29.762 0.033 0.000 1.401 360 H HN 0.054 nan 8.280 nan 0.000 0.524 361 L N 0.604 121.771 121.223 -0.093 0.000 2.027 361 L HA -0.063 4.277 4.340 0.000 0.000 0.206 361 L C 2.388 179.179 176.870 -0.131 0.000 1.074 361 L CA 1.533 56.280 54.840 -0.156 0.000 0.745 361 L CB -0.544 41.479 42.059 -0.060 0.000 0.898 361 L HN 0.165 nan 8.230 nan 0.000 0.433 362 R N -1.037 119.430 120.500 -0.055 0.000 2.103 362 R HA -0.175 4.165 4.340 0.000 0.000 0.242 362 R C 2.240 178.538 176.300 -0.003 0.000 1.142 362 R CA 1.766 57.867 56.100 0.001 0.000 0.960 362 R CB -0.680 29.631 30.300 0.017 0.000 0.858 362 R HN 0.391 nan 8.270 nan 0.000 0.439 363 S N 0.322 115.995 115.700 -0.044 0.000 2.387 363 S HA -0.047 4.423 4.470 0.000 0.000 0.226 363 S C 1.991 176.554 174.600 -0.062 0.000 1.026 363 S CA 0.986 59.168 58.200 -0.031 0.000 0.972 363 S CB 0.025 63.213 63.200 -0.019 0.000 0.814 363 S HN 0.474 nan 8.310 nan 0.000 0.477 364 A N 1.699 124.428 122.820 -0.152 0.000 1.969 364 A HA 0.006 4.326 4.320 0.000 0.000 0.218 364 A C 2.064 179.595 177.584 -0.090 0.000 1.169 364 A CA 1.391 53.337 52.037 -0.151 0.000 0.635 364 A CB -0.601 18.244 19.000 -0.259 0.000 0.810 364 A HN 0.564 nan 8.150 nan 0.000 0.445 365 M N -0.387 119.161 119.600 -0.087 0.000 2.279 365 M HA -0.081 4.399 4.480 0.000 0.000 0.264 365 M C 1.402 177.714 176.300 0.021 0.000 1.062 365 M CA 1.770 57.040 55.300 -0.049 0.000 1.099 365 M CB -0.083 32.480 32.600 -0.061 0.000 1.394 365 M HN 0.164 nan 8.290 nan 0.000 0.426 366 V N 0.601 120.533 119.914 0.029 0.000 2.599 366 V HA 0.016 4.136 4.120 0.000 0.000 0.245 366 V C 2.555 178.665 176.094 0.026 0.000 1.046 366 V CA 1.337 63.666 62.300 0.048 0.000 1.065 366 V CB -0.663 31.206 31.823 0.076 0.000 0.703 366 V HN 0.608 nan 8.190 nan 0.000 0.464 367 A N -0.831 121.995 122.820 0.010 0.000 2.216 367 A HA -0.138 4.182 4.320 0.000 0.000 0.214 367 A C 2.065 179.652 177.584 0.004 0.000 1.160 367 A CA 0.827 52.868 52.037 0.006 0.000 0.725 367 A CB -0.270 18.729 19.000 -0.002 0.000 0.784 367 A HN 0.510 nan 8.150 nan 0.000 0.472 368 Q N -0.366 119.435 119.800 0.002 0.000 2.167 368 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 368 Q C 0.587 176.586 176.000 -0.002 0.000 0.970 368 Q CA 0.903 56.707 55.803 0.003 0.000 0.855 368 Q CB -0.182 28.563 28.738 0.012 0.000 0.911 368 Q HN 0.701 nan 8.270 nan 0.000 0.438 369 L N 1.195 122.419 121.223 0.002 0.000 3.048 369 L HA 0.281 4.621 4.340 0.000 0.000 0.234 369 L C -0.334 176.537 176.870 0.002 0.000 1.318 369 L CA -0.343 54.493 54.840 -0.007 0.000 1.109 369 L CB 0.238 42.292 42.059 -0.008 0.000 1.480 369 L HN -0.179 nan 8.230 nan 0.000 0.495 370 D N 1.653 122.057 120.400 0.007 0.000 2.590 370 D HA 0.560 5.200 4.640 0.000 0.000 0.280 370 D C 0.311 176.622 176.300 0.019 0.000 1.197 370 D CA 0.244 54.252 54.000 0.014 0.000 0.967 370 D CB 0.653 41.462 40.800 0.016 0.000 0.987 370 D HN 0.444 nan 8.370 nan 0.000 0.508 371 G N 0.046 108.857 108.800 0.018 0.000 2.359 371 G HA2 -0.009 3.951 3.960 0.000 0.000 0.314 371 G HA3 -0.009 3.951 3.960 0.000 0.000 0.314 371 G C 0.817 175.732 174.900 0.025 0.000 1.364 371 G CA -0.078 45.039 45.100 0.029 0.000 0.978 371 G HN 0.143 nan 8.290 nan 0.000 0.615 372 T N -2.928 111.650 114.554 0.040 0.000 2.896 372 T HA 0.014 4.364 4.350 0.000 0.000 0.263 372 T C 2.328 177.056 174.700 0.048 0.000 1.050 372 T CA 2.602 64.727 62.100 0.041 0.000 1.140 372 T CB -0.587 68.315 68.868 0.057 0.000 0.877 372 T HN 0.693 nan 8.240 nan 0.000 0.457 373 T N 3.169 117.766 114.554 0.071 0.000 2.652 373 T HA -0.033 4.317 4.350 0.000 0.000 0.267 373 T C -0.456 174.237 174.700 -0.013 0.000 1.039 373 T CA 1.616 63.747 62.100 0.053 0.000 1.153 373 T CB -1.464 67.465 68.868 0.100 0.000 0.863 373 T HN 0.384 nan 8.240 nan 0.000 0.428 374 P HA -0.019 nan 4.420 nan 0.000 0.215 374 P C 1.694 178.943 177.300 -0.084 0.000 1.157 374 P CA 0.600 63.680 63.100 -0.034 0.000 0.868 374 P CB -0.232 31.463 31.700 -0.009 0.000 0.788 375 V N -0.790 119.083 119.914 -0.068 0.000 2.490 375 V HA -0.268 3.852 4.120 0.000 0.000 0.250 375 V C 2.577 178.573 176.094 -0.164 0.000 1.061 375 V CA 1.856 64.094 62.300 -0.104 0.000 1.064 375 V CB -1.419 30.367 31.823 -0.062 0.000 0.670 375 V HN 0.283 nan 8.190 nan 0.000 0.461 376 C N 0.244 119.468 119.300 -0.127 0.000 2.450 376 C HA -0.081 4.379 4.460 0.000 0.000 0.279 376 C C 2.840 177.468 174.990 -0.604 0.000 1.335 376 C CA 1.329 60.248 59.018 -0.164 0.000 1.749 376 C CB -0.510 27.291 27.740 0.101 0.000 1.963 376 C HN 0.703 nan 8.230 nan 0.000 0.501 377 E N 0.354 120.255 120.200 -0.498 0.000 2.150 377 E HA -0.120 4.230 4.350 0.000 0.000 0.193 377 E C 2.064 178.275 176.600 -0.648 0.000 0.985 377 E CA 2.094 58.085 56.400 -0.681 0.000 0.814 377 E CB -0.407 29.198 29.700 -0.159 0.000 0.752 377 E HN 0.574 nan 8.360 nan 0.000 0.466 378 T N 0.392 114.684 114.554 -0.437 0.000 2.737 378 T HA -0.059 4.291 4.350 0.000 0.000 0.265 378 T C 1.835 176.201 174.700 -0.556 0.000 1.038 378 T CA 1.483 63.324 62.100 -0.432 0.000 1.144 378 T CB -0.260 68.378 68.868 -0.383 0.000 0.866 378 T HN 0.144 nan 8.240 nan 0.000 0.434 379 I N 1.106 121.383 120.570 -0.489 0.000 2.226 379 I HA -0.103 4.067 4.170 0.000 0.000 0.245 379 I C 2.819 178.711 176.117 -0.376 0.000 1.100 379 I CA 1.303 62.386 61.300 -0.362 0.000 1.374 379 I CB -0.644 37.204 38.000 -0.254 0.000 1.057 379 I HN 0.307 nan 8.210 nan 0.000 0.413 380 G N -0.419 107.947 108.800 -0.723 0.000 2.421 380 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 380 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 380 G C 1.727 176.309 174.900 -0.531 0.000 1.171 380 G CA 1.000 45.616 45.100 -0.806 0.000 0.775 380 G HN 0.367 nan 8.290 nan 0.000 0.543 381 S N -0.787 114.561 115.700 -0.588 0.000 2.527 381 S HA 0.087 4.557 4.470 0.000 0.000 0.222 381 S C 1.749 176.234 174.600 -0.193 0.000 0.985 381 S CA 0.019 58.027 58.200 -0.320 0.000 0.921 381 S CB -0.210 62.822 63.200 -0.279 0.000 0.772 381 S HN 0.564 nan 8.310 nan 0.000 0.529 382 H N 0.882 119.802 119.070 -0.250 0.000 2.317 382 H HA 0.114 4.670 4.556 0.000 0.000 0.304 382 H C 1.946 177.217 175.328 -0.095 0.000 1.067 382 H CA 1.058 57.041 56.048 -0.107 0.000 1.352 382 H CB 0.021 29.758 29.762 -0.041 0.000 1.398 382 H HN 0.255 nan 8.280 nan 0.000 0.510 383 L N 0.241 121.481 121.223 0.029 0.000 1.994 383 L HA -0.212 4.128 4.340 0.000 0.000 0.208 383 L C 2.560 179.415 176.870 -0.025 0.000 1.071 383 L CA 0.590 55.431 54.840 0.001 0.000 0.745 383 L CB -0.419 41.638 42.059 -0.005 0.000 0.892 383 L HN 0.200 nan 8.230 nan 0.000 0.431 384 L N -0.031 121.163 121.223 -0.048 0.000 2.079 384 L HA -0.210 4.130 4.340 0.000 0.000 0.210 384 L C 2.150 178.960 176.870 -0.099 0.000 1.081 384 L CA 1.853 56.668 54.840 -0.042 0.000 0.752 384 L CB -0.697 41.353 42.059 -0.014 0.000 0.896 384 L HN 0.331 nan 8.230 nan 0.000 0.433 385 N N -2.601 115.953 118.700 -0.245 0.000 2.607 385 N HA -0.036 4.704 4.740 0.000 0.000 0.207 385 N C 1.537 176.885 175.510 -0.270 0.000 1.040 385 N CA 0.695 53.494 53.050 -0.418 0.000 0.947 385 N CB -0.128 37.692 38.487 -1.112 0.000 1.293 385 N HN 0.228 nan 8.380 nan 0.000 0.446 386 Y N 1.074 121.255 120.300 -0.199 0.000 2.578 386 Y HA 0.159 4.709 4.550 0.000 0.000 0.297 386 Y C 1.942 177.793 175.900 -0.083 0.000 1.176 386 Y CA 0.528 58.556 58.100 -0.120 0.000 1.315 386 Y CB -0.284 38.027 38.460 -0.249 0.000 1.031 386 Y HN 0.281 nan 8.280 nan 0.000 0.524 387 G N -0.196 108.639 108.800 0.059 0.000 3.586 387 G HA2 -0.292 3.668 3.960 0.000 0.000 0.212 387 G HA3 -0.292 3.668 3.960 0.000 0.000 0.212 387 G C 1.064 175.975 174.900 0.020 0.000 1.411 387 G CA 0.330 45.453 45.100 0.039 0.000 0.898 387 G HN 0.346 nan 8.290 nan 0.000 0.575 388 R N 0.829 121.334 120.500 0.008 0.000 3.310 388 R HA 0.836 5.176 4.340 0.000 0.000 0.214 388 R C -0.025 176.281 176.300 0.010 0.000 1.680 388 R CA -0.321 55.774 56.100 -0.010 0.000 0.927 388 R CB 0.151 30.428 30.300 -0.039 0.000 2.186 388 R HN 0.535 nan 8.270 nan 0.000 0.538 389 R N 0.417 120.912 120.500 -0.008 0.000 2.494 389 R HA 0.501 4.841 4.340 0.000 0.000 0.305 389 R C -0.958 175.327 176.300 -0.026 0.000 0.959 389 R CA -0.480 55.665 56.100 0.075 0.000 0.864 389 R CB 0.778 31.077 30.300 -0.002 0.000 1.159 389 R HN 0.659 nan 8.270 nan 0.000 0.446 390 I N 4.354 124.953 120.570 0.048 0.000 2.328 390 I HA 0.232 4.402 4.170 0.000 0.000 0.287 390 I C 0.143 176.064 176.117 -0.327 0.000 1.012 390 I CA -0.622 60.418 61.300 -0.433 0.000 1.195 390 I CB 1.585 38.877 38.000 -1.181 0.000 1.350 390 I HN 0.818 nan 8.210 nan 0.000 0.464 391 S N 6.159 121.690 115.700 -0.282 0.000 2.584 391 S HA 0.273 4.743 4.470 0.000 0.000 0.270 391 S C 1.171 175.706 174.600 -0.110 0.000 1.346 391 S CA -0.690 57.414 58.200 -0.160 0.000 1.018 391 S CB 1.225 64.351 63.200 -0.122 0.000 0.899 391 S HN 0.573 nan 8.310 nan 0.000 0.542 392 L N 0.622 121.847 121.223 0.004 0.000 2.093 392 L HA -0.098 4.242 4.340 0.000 0.000 0.208 392 L C 2.907 179.820 176.870 0.071 0.000 1.085 392 L CA 1.902 56.810 54.840 0.113 0.000 0.755 392 L CB -0.731 41.370 42.059 0.070 0.000 0.904 392 L HN 0.940 nan 8.230 nan 0.000 0.435 393 E N 0.557 120.747 120.200 -0.017 0.000 2.118 393 E HA -0.295 4.055 4.350 0.000 0.000 0.195 393 E C 2.038 178.643 176.600 0.009 0.000 0.992 393 E CA 1.587 57.968 56.400 -0.031 0.000 0.804 393 E CB 0.093 29.757 29.700 -0.060 0.000 0.741 393 E HN 0.505 nan 8.360 nan 0.000 0.458 394 E N -0.154 120.034 120.200 -0.021 0.000 2.016 394 E HA -0.181 4.169 4.350 0.000 0.000 0.190 394 E C 1.898 178.567 176.600 0.115 0.000 0.985 394 E CA 0.938 57.319 56.400 -0.032 0.000 0.802 394 E CB -0.477 29.113 29.700 -0.183 0.000 0.762 394 E HN 0.453 nan 8.360 nan 0.000 0.448 395 W N 1.812 123.101 121.300 -0.018 0.000 2.290 395 W HA -0.296 4.364 4.660 0.000 0.000 0.323 395 W C 2.398 178.929 176.519 0.019 0.000 1.260 395 W CA 0.899 58.241 57.345 -0.006 0.000 1.266 395 W CB -0.312 29.155 29.460 0.011 0.000 1.149 395 W HN 0.334 nan 8.180 nan 0.000 0.482 396 D N -0.295 120.291 120.400 0.311 0.000 2.158 396 D HA -0.216 4.424 4.640 0.000 0.000 0.197 396 D C 2.137 178.538 176.300 0.168 0.000 0.995 396 D CA 1.843 55.971 54.000 0.214 0.000 0.846 396 D CB -0.305 40.612 40.800 0.195 0.000 0.941 396 D HN 0.109 nan 8.370 nan 0.000 0.456 397 S N -0.171 115.613 115.700 0.140 0.000 2.368 397 S HA -0.125 4.345 4.470 0.000 0.000 0.224 397 S C 2.062 176.729 174.600 0.112 0.000 1.029 397 S CA 0.854 59.117 58.200 0.104 0.000 0.988 397 S CB -0.050 63.191 63.200 0.068 0.000 0.838 397 S HN 0.269 nan 8.310 nan 0.000 0.462 398 R N 0.291 120.883 120.500 0.153 0.000 2.092 398 R HA 0.101 4.441 4.340 0.000 0.000 0.231 398 R C 2.268 178.640 176.300 0.121 0.000 1.119 398 R CA 1.648 57.840 56.100 0.153 0.000 0.970 398 R CB -0.439 30.010 30.300 0.248 0.000 0.864 398 R HN 0.459 nan 8.270 nan 0.000 0.440 399 I N 0.439 121.081 120.570 0.119 0.000 2.493 399 I HA -0.206 3.964 4.170 0.000 0.000 0.254 399 I C 1.780 177.940 176.117 0.072 0.000 1.160 399 I CA 1.056 62.401 61.300 0.075 0.000 1.445 399 I CB -0.052 37.982 38.000 0.058 0.000 1.086 399 I HN 0.098 nan 8.210 nan 0.000 0.433 400 S N 0.694 116.444 115.700 0.083 0.000 2.414 400 S HA 0.012 4.482 4.470 0.000 0.000 0.227 400 S C 2.249 176.884 174.600 0.059 0.000 1.022 400 S CA 0.927 59.169 58.200 0.070 0.000 0.958 400 S CB -0.104 63.144 63.200 0.079 0.000 0.797 400 S HN 0.503 nan 8.310 nan 0.000 0.493 401 A N 1.434 124.291 122.820 0.062 0.000 2.024 401 A HA 0.054 4.374 4.320 0.000 0.000 0.220 401 A C 1.125 178.737 177.584 0.047 0.000 1.164 401 A CA 0.682 52.751 52.037 0.053 0.000 0.643 401 A CB -0.582 18.452 19.000 0.057 0.000 0.806 401 A HN 0.296 nan 8.150 nan 0.000 0.451 402 V N 1.912 121.855 119.914 0.050 0.000 2.924 402 V HA 0.315 4.435 4.120 0.000 0.000 0.305 402 V C 0.198 176.315 176.094 0.038 0.000 1.073 402 V CA 0.265 62.592 62.300 0.044 0.000 1.098 402 V CB 0.978 32.829 31.823 0.047 0.000 1.000 402 V HN 0.762 nan 8.190 nan 0.000 0.484 403 D N 2.369 122.788 120.400 0.032 0.000 2.825 403 D HA 0.424 5.064 4.640 0.000 0.000 0.327 403 D C 0.570 176.885 176.300 0.024 0.000 1.277 403 D CA 0.068 54.085 54.000 0.027 0.000 0.950 403 D CB 1.749 42.563 40.800 0.023 0.000 1.438 403 D HN 0.480 nan 8.370 nan 0.000 0.526 404 A N 0.751 123.583 122.820 0.020 0.000 1.836 404 A HA -0.244 4.076 4.320 0.000 0.000 0.215 404 A C 2.213 179.804 177.584 0.013 0.000 1.214 404 A CA 3.110 55.156 52.037 0.016 0.000 0.636 404 A CB -1.082 17.926 19.000 0.012 0.000 0.847 404 A HN 0.657 nan 8.150 nan 0.000 0.451 405 R N -0.702 119.803 120.500 0.009 0.000 2.159 405 R HA -0.246 4.094 4.340 0.000 0.000 0.252 405 R C 2.197 178.500 176.300 0.005 0.000 1.144 405 R CA 2.616 58.719 56.100 0.004 0.000 0.961 405 R CB -0.668 29.635 30.300 0.004 0.000 0.877 405 R HN 0.645 nan 8.270 nan 0.000 0.444 406 M N -0.930 118.677 119.600 0.012 0.000 2.067 406 M HA -0.173 4.307 4.480 0.000 0.000 0.260 406 M C 1.894 178.202 176.300 0.014 0.000 1.069 406 M CA 1.936 57.245 55.300 0.016 0.000 1.117 406 M CB -0.043 32.571 32.600 0.025 0.000 1.334 406 M HN 0.130 nan 8.290 nan 0.000 0.407 407 V N 0.612 120.536 119.914 0.017 0.000 2.287 407 V HA -0.321 3.799 4.120 0.000 0.000 0.248 407 V C 2.373 178.467 176.094 0.000 0.000 1.053 407 V CA 2.069 64.378 62.300 0.015 0.000 1.027 407 V CB -0.930 30.909 31.823 0.027 0.000 0.646 407 V HN 0.486 nan 8.190 nan 0.000 0.447 408 R N -0.118 120.382 120.500 -0.000 0.000 2.080 408 R HA -0.172 4.168 4.340 0.000 0.000 0.236 408 R C 2.166 178.451 176.300 -0.024 0.000 1.137 408 R CA 1.878 57.971 56.100 -0.011 0.000 0.943 408 R CB -0.654 29.640 30.300 -0.010 0.000 0.846 408 R HN 0.548 nan 8.270 nan 0.000 0.431 409 D N 0.163 120.551 120.400 -0.020 0.000 2.149 409 D HA -0.130 4.510 4.640 0.000 0.000 0.198 409 D C 1.961 178.247 176.300 -0.023 0.000 0.990 409 D CA 1.204 55.187 54.000 -0.027 0.000 0.839 409 D CB -0.025 40.764 40.800 -0.018 0.000 0.948 409 D HN 0.066 nan 8.370 nan 0.000 0.460 410 V N 0.552 120.464 119.914 -0.004 0.000 2.346 410 V HA -0.186 3.934 4.120 0.000 0.000 0.244 410 V C 2.723 178.821 176.094 0.006 0.000 1.037 410 V CA 1.018 63.337 62.300 0.032 0.000 1.029 410 V CB -0.488 31.354 31.823 0.032 0.000 0.663 410 V HN 0.256 nan 8.190 nan 0.000 0.454 411 C N -0.020 119.237 119.300 -0.072 0.000 2.422 411 C HA -0.112 4.348 4.460 0.000 0.000 0.279 411 C C 3.123 178.039 174.990 -0.125 0.000 1.305 411 C CA 1.316 60.231 59.018 -0.172 0.000 1.757 411 C CB -1.087 26.567 27.740 -0.142 0.000 1.962 411 C HN 0.579 nan 8.230 nan 0.000 0.499 412 S N 0.122 115.787 115.700 -0.059 0.000 2.402 412 S HA -0.159 4.311 4.470 0.000 0.000 0.229 412 S C 1.944 176.514 174.600 -0.049 0.000 1.021 412 S CA 1.077 59.263 58.200 -0.025 0.000 0.974 412 S CB -0.229 62.928 63.200 -0.072 0.000 0.800 412 S HN 0.673 nan 8.310 nan 0.000 0.484 413 K N 0.008 120.352 120.400 -0.093 0.000 2.026 413 K HA -0.105 4.215 4.320 0.000 0.000 0.208 413 K C 1.282 177.670 176.600 -0.353 0.000 1.048 413 K CA 1.470 57.625 56.287 -0.219 0.000 0.929 413 K CB -0.140 32.209 32.500 -0.251 0.000 0.713 413 K HN 0.404 nan 8.250 nan 0.000 0.439 414 Y N -0.561 119.580 120.300 -0.265 0.000 2.478 414 Y HA 0.177 4.727 4.550 0.000 0.000 0.261 414 Y C 1.642 177.302 175.900 -0.400 0.000 1.127 414 Y CA 0.086 57.977 58.100 -0.348 0.000 1.288 414 Y CB 0.422 38.587 38.460 -0.490 0.000 1.084 414 Y HN 0.009 nan 8.280 nan 0.000 0.530 415 I N -2.552 117.867 120.570 -0.251 0.000 3.194 415 I HA -0.058 4.112 4.170 0.000 0.000 0.271 415 I C 0.150 176.199 176.117 -0.114 0.000 1.150 415 I CA -0.112 60.991 61.300 -0.328 0.000 1.440 415 I CB -0.041 37.621 38.000 -0.562 0.000 1.276 415 I HN -0.116 nan 8.210 nan 0.000 0.457 416 Y N 3.830 124.062 120.300 -0.114 0.000 2.729 416 Y HA -0.153 4.397 4.550 0.000 0.000 0.331 416 Y C 0.869 176.777 175.900 0.013 0.000 1.208 416 Y CA 0.628 58.722 58.100 -0.011 0.000 1.521 416 Y CB -0.056 38.402 38.460 -0.004 0.000 1.233 416 Y HN 0.197 nan 8.280 nan 0.000 0.539 417 D N 2.030 122.246 120.400 -0.306 0.000 3.059 417 D HA -0.229 4.411 4.640 0.000 0.000 0.220 417 D C -0.524 175.765 176.300 -0.018 0.000 1.169 417 D CA 0.720 54.638 54.000 -0.136 0.000 0.902 417 D CB -0.458 40.287 40.800 -0.092 0.000 1.116 417 D HN 0.370 nan 8.370 nan 0.000 0.417 418 K N -0.216 120.184 120.400 -0.001 0.000 2.126 418 K HA 0.380 4.700 4.320 0.000 0.000 0.257 418 K C 0.199 176.866 176.600 0.112 0.000 1.007 418 K CA -0.351 55.959 56.287 0.040 0.000 0.928 418 K CB 1.043 33.546 32.500 0.005 0.000 1.013 418 K HN 0.131 nan 8.250 nan 0.000 0.473 419 C N 4.392 123.792 119.300 0.166 0.000 2.281 419 C HA 0.311 4.771 4.460 0.000 0.000 0.336 419 C C -1.472 173.716 174.990 0.330 0.000 1.217 419 C CA -1.215 57.957 59.018 0.256 0.000 1.730 419 C CB -0.053 27.822 27.740 0.224 0.000 2.338 419 C HN 0.578 nan 8.230 nan 0.000 0.521 420 P HA 0.488 nan 4.420 nan 0.000 0.279 420 P C -0.976 176.513 177.300 0.315 0.000 1.276 420 P CA -0.183 63.121 63.100 0.341 0.000 0.801 420 P CB 1.176 33.029 31.700 0.255 0.000 1.127 421 A N 0.799 123.753 122.820 0.223 0.000 2.318 421 A HA 0.626 4.946 4.320 0.000 0.000 0.324 421 A C -1.000 176.623 177.584 0.065 0.000 1.170 421 A CA -0.597 51.475 52.037 0.057 0.000 0.810 421 A CB 0.371 19.299 19.000 -0.120 0.000 1.198 421 A HN 0.534 nan 8.150 nan 0.000 0.484 422 L N 2.075 123.337 121.223 0.064 0.000 2.362 422 L HA 0.876 5.216 4.340 0.000 0.000 0.271 422 L C -0.230 176.631 176.870 -0.014 0.000 1.002 422 L CA -0.126 54.727 54.840 0.022 0.000 0.818 422 L CB 1.970 44.075 42.059 0.077 0.000 1.298 422 L HN 0.949 nan 8.230 nan 0.000 0.420 423 A N 4.100 126.894 122.820 -0.043 0.000 2.385 423 A HA 0.923 5.243 4.320 0.000 0.000 0.290 423 A C -1.116 176.455 177.584 -0.021 0.000 1.094 423 A CA 0.023 52.043 52.037 -0.028 0.000 0.729 423 A CB 1.171 20.163 19.000 -0.014 0.000 1.194 423 A HN 1.104 nan 8.150 nan 0.000 0.442 424 A N 1.981 124.801 122.820 0.000 0.000 2.371 424 A HA 0.798 5.118 4.320 0.000 0.000 0.311 424 A C -0.902 176.719 177.584 0.062 0.000 1.068 424 A CA -0.515 51.535 52.037 0.022 0.000 0.744 424 A CB 1.388 20.399 19.000 0.018 0.000 1.239 424 A HN 1.330 nan 8.150 nan 0.000 0.435 425 V N 1.463 121.440 119.914 0.105 0.000 2.709 425 V HA 0.893 5.013 4.120 0.000 0.000 0.308 425 V C 0.676 176.848 176.094 0.131 0.000 1.062 425 V CA 0.469 62.846 62.300 0.129 0.000 0.901 425 V CB 0.961 32.870 31.823 0.142 0.000 1.003 425 V HN 2.346 nan 8.190 nan 0.000 0.425 426 G N 5.187 114.050 108.800 0.105 0.000 2.428 426 G HA2 -0.040 3.920 3.960 0.000 0.000 0.202 426 G HA3 -0.040 3.920 3.960 0.000 0.000 0.202 426 G C -2.804 172.145 174.900 0.082 0.000 1.247 426 G CA -0.188 44.974 45.100 0.103 0.000 1.020 426 G HN 0.622 nan 8.290 nan 0.000 0.529 427 P HA 0.233 nan 4.420 nan 0.000 0.220 427 P C 1.273 178.614 177.300 0.069 0.000 1.778 427 P CA 0.028 63.168 63.100 0.067 0.000 0.912 427 P CB -1.032 30.708 31.700 0.066 0.000 1.861 428 I N -2.942 117.669 120.570 0.069 0.000 3.551 428 I HA 0.035 4.205 4.170 0.000 0.000 0.307 428 I C 1.496 177.646 176.117 0.056 0.000 1.215 428 I CA 0.162 61.504 61.300 0.070 0.000 1.195 428 I CB -0.718 37.321 38.000 0.065 0.000 0.998 428 I HN -0.000 nan 8.210 nan 0.000 0.510 429 E N 1.654 121.882 120.200 0.047 0.000 2.085 429 E HA -0.311 4.039 4.350 0.000 0.000 0.194 429 E C 2.158 178.779 176.600 0.034 0.000 0.994 429 E CA 1.427 57.848 56.400 0.035 0.000 0.801 429 E CB -0.056 29.661 29.700 0.028 0.000 0.743 429 E HN 0.760 nan 8.360 nan 0.000 0.453 430 Q N 0.226 120.049 119.800 0.039 0.000 2.170 430 Q HA -0.108 4.232 4.340 0.000 0.000 0.203 430 Q C 0.737 176.760 176.000 0.038 0.000 0.976 430 Q CA 0.547 56.369 55.803 0.032 0.000 0.858 430 Q CB -0.022 28.735 28.738 0.031 0.000 0.907 430 Q HN 0.271 nan 8.270 nan 0.000 0.433 431 L N 0.959 122.219 121.223 0.061 0.000 2.349 431 L HA 0.461 4.801 4.340 0.000 0.000 0.275 431 L C -1.042 175.857 176.870 0.049 0.000 1.115 431 L CA -0.072 54.811 54.840 0.070 0.000 0.820 431 L CB 0.870 42.992 42.059 0.106 0.000 1.135 431 L HN 0.154 nan 8.230 nan 0.000 0.445 432 L N 3.264 124.511 121.223 0.039 0.000 2.838 432 L HA 0.428 4.768 4.340 0.000 0.000 0.266 432 L C -1.543 175.344 176.870 0.027 0.000 1.040 432 L CA -0.523 54.336 54.840 0.032 0.000 0.906 432 L CB 1.730 43.804 42.059 0.025 0.000 1.501 432 L HN 0.885 nan 8.230 nan 0.000 0.407 433 D N 0.592 121.015 120.400 0.039 0.000 8.931 433 D HA -0.301 4.339 4.640 0.000 0.000 0.291 433 D C -0.010 176.321 176.300 0.052 0.000 2.461 433 D CA 1.209 55.241 54.000 0.053 0.000 2.244 433 D CB -0.065 40.757 40.800 0.037 0.000 0.968 433 D HN 0.552 nan 8.370 nan 0.000 0.690 434 Y N 4.805 125.112 120.300 0.012 0.000 2.181 434 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 434 Y C 2.122 178.039 175.900 0.028 0.000 1.146 434 Y CA 2.183 60.292 58.100 0.015 0.000 1.164 434 Y CB -0.177 38.285 38.460 0.003 0.000 0.982 434 Y HN 0.514 nan 8.280 nan 0.000 0.515 435 N N 0.270 119.044 118.700 0.124 0.000 2.091 435 N HA -0.227 4.513 4.740 0.000 0.000 0.193 435 N C 1.828 177.332 175.510 -0.010 0.000 1.021 435 N CA 1.615 54.715 53.050 0.082 0.000 0.862 435 N CB -0.217 38.324 38.487 0.090 0.000 1.018 435 N HN 0.362 nan 8.380 nan 0.000 0.429 436 R N 0.982 121.465 120.500 -0.028 0.000 2.064 436 R HA 0.034 4.374 4.340 0.000 0.000 0.228 436 R C 2.484 178.730 176.300 -0.090 0.000 1.144 436 R CA 0.599 56.676 56.100 -0.038 0.000 0.932 436 R CB -1.239 29.050 30.300 -0.018 0.000 0.833 436 R HN 0.305 nan 8.270 nan 0.000 0.429 437 I N 1.055 121.540 120.570 -0.141 0.000 2.300 437 I HA -0.335 3.835 4.170 0.000 0.000 0.252 437 I C 2.681 178.662 176.117 -0.226 0.000 1.119 437 I CA 1.426 62.619 61.300 -0.178 0.000 1.384 437 I CB -0.284 37.572 38.000 -0.241 0.000 1.062 437 I HN 0.080 nan 8.210 nan 0.000 0.426 438 R N 1.093 121.399 120.500 -0.324 0.000 2.073 438 R HA -0.107 4.233 4.340 0.000 0.000 0.234 438 R C 2.180 178.467 176.300 -0.022 0.000 1.134 438 R CA 2.057 58.038 56.100 -0.198 0.000 0.952 438 R CB -0.724 29.505 30.300 -0.118 0.000 0.850 438 R HN 0.191 nan 8.270 nan 0.000 0.433 439 S N -0.501 115.177 115.700 -0.036 0.000 2.507 439 S HA -0.001 4.469 4.470 0.000 0.000 0.235 439 S C 1.537 175.859 174.600 -0.463 0.000 0.988 439 S CA 0.916 59.019 58.200 -0.163 0.000 0.944 439 S CB -0.106 63.047 63.200 -0.077 0.000 0.762 439 S HN 0.657 nan 8.310 nan 0.000 0.526 440 G N 0.620 109.288 108.800 -0.220 0.000 2.920 440 G HA2 0.011 3.971 3.960 0.000 0.000 0.208 440 G HA3 0.011 3.971 3.960 0.000 0.000 0.208 440 G C 0.943 175.758 174.900 -0.142 0.000 1.159 440 G CA 0.025 45.021 45.100 -0.173 0.000 0.784 440 G HN 0.361 nan 8.290 nan 0.000 0.535 441 M N 0.299 119.813 119.600 -0.143 0.000 2.563 441 M HA 0.280 4.760 4.480 0.000 0.000 0.231 441 M C -0.351 175.825 176.300 -0.208 0.000 1.136 441 M CA -0.046 55.226 55.300 -0.046 0.000 1.026 441 M CB -1.017 31.613 32.600 0.050 0.000 1.597 441 M HN 0.472 nan 8.290 nan 0.000 0.495 442 Y N -4.206 115.937 120.300 -0.262 0.000 2.558 442 Y HA 0.494 5.044 4.550 0.000 0.000 0.333 442 Y C -0.919 175.114 175.900 0.220 0.000 1.125 442 Y CA -2.115 55.748 58.100 -0.396 0.000 1.039 442 Y CB 0.278 38.420 38.460 -0.530 0.000 1.331 442 Y HN 0.247 nan 8.280 nan 0.000 0.456 443 W N 3.053 124.544 121.300 0.318 0.000 3.089 443 W HA -0.056 4.604 4.660 0.000 0.000 0.456 443 W C -0.577 176.000 176.519 0.097 0.000 1.836 443 W CA 0.133 57.614 57.345 0.226 0.000 0.462 443 W CB -0.836 28.724 29.460 0.167 0.000 2.860 443 W HN 1.023 nan 8.180 nan 0.000 0.423 444 I N 0.000 120.620 120.570 0.083 0.000 2.984 444 I HA 0.000 4.170 4.170 0.000 0.000 0.288 444 I CA 0.000 61.231 61.300 -0.115 0.000 1.566 444 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 444 I HN 0.000 nan 8.210 nan 0.000 0.494