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 3ahn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFSEFRYER PNIEKLKASF QQALQSFQKA SNAEEQNEAM KEINQLRNDF DATA SEQUENCE STMAQICYIR HTIDTNDEFY KQEQDFFDEV EPIVKGLVND YYRALVSSPF DATA SEQUENCE RSQLEGKWGK QLFALAEAEL KTYSPDIVED LQLENKLTSE YTKLVASAKI DATA SEQUENCE FFEGEERTLA QLQPFVESPD RDMRKRASEA RFTFFQEHEE KFDEIYDQLV DATA SEQUENCE KVRTAIAQKL GFKNFVELGY ARLGRTDYNA EMVAKFRKQV EKHIVPIAVK DATA SEQUENCE LRERQRERIG VEKLKYYDEA FVFPTGNPMP KGDANWIIEN GKKMYEELSP DATA SEQUENCE ETGEFFRYMI EHELMDLVAK KGKASGGYCT YIENYKAPFI FSNFTGTSGD DATA SEQUENCE IDVLTHEAGH AFQVYESRHY EIPEYNWPTL EACEIHSMSM EFFTWPWMKL DATA SEQUENCE FFKEDAEKYQ FYHLSDALLF LPYGVAVDEF QHFVYENPNA TPAERKQAWR DATA SEQUENCE AIERKYMPTK DYDGNDYLER GGFWQRQSHI YTTAFYYIDY TLAQICAFQF DATA SEQUENCE WKRSRENYKE AWNDYLTLCR QGGSKPFTEL VRVANLISPF EDGCVQSVVG DATA SEQUENCE GIEGWLNSVD DQSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.571 176.300 0.451 0.000 1.140 1 M CA 0.000 55.526 55.300 0.376 0.000 0.988 1 M CB 0.000 32.828 32.600 0.379 0.000 1.302 2 K N -0.090 120.426 120.400 0.194 0.000 2.098 2 K HA 0.413 4.720 4.320 -0.022 0.000 0.261 2 K C 0.685 177.104 176.600 -0.302 0.000 0.987 2 K CA -0.491 55.814 56.287 0.030 0.000 0.916 2 K CB 1.229 33.719 32.500 -0.016 0.000 1.039 2 K HN 0.538 nan 8.250 nan 0.000 0.455 3 F N 2.357 121.878 119.950 -0.716 0.000 2.087 3 F HA -0.314 4.201 4.527 -0.020 0.000 0.299 3 F C 2.280 177.656 175.800 -0.707 0.000 1.100 3 F CA 2.417 59.639 58.000 -1.296 0.000 1.226 3 F CB -0.452 38.183 39.000 -0.608 0.000 0.983 3 F HN 0.666 nan 8.300 nan 0.000 0.479 4 S N -0.564 114.900 115.700 -0.393 0.000 2.440 4 S HA -0.245 4.212 4.470 -0.022 0.000 0.240 4 S C 1.581 176.018 174.600 -0.272 0.000 1.014 4 S CA 1.606 59.621 58.200 -0.309 0.000 0.980 4 S CB -0.807 62.334 63.200 -0.099 0.000 0.775 4 S HN 0.713 nan 8.310 nan 0.000 0.499 5 E N -0.062 120.011 120.200 -0.211 0.000 2.474 5 E HA 0.196 4.533 4.350 -0.022 0.000 0.194 5 E C -0.609 176.018 176.600 0.046 0.000 1.041 5 E CA -0.436 55.938 56.400 -0.043 0.000 0.874 5 E CB 0.021 29.746 29.700 0.042 0.000 0.914 5 E HN 0.432 nan 8.360 nan 0.000 0.498 6 F N 2.130 121.832 119.950 -0.413 0.000 2.608 6 F HA 0.020 4.533 4.527 -0.022 0.000 0.380 6 F C 1.151 176.846 175.800 -0.176 0.000 1.083 6 F CA -0.281 57.400 58.000 -0.531 0.000 1.266 6 F CB 0.004 38.496 39.000 -0.846 0.000 1.076 6 F HN -0.149 nan 8.300 nan 0.000 0.574 7 R N 4.446 125.076 120.500 0.216 0.000 2.242 7 R HA 0.103 4.430 4.340 -0.022 0.000 0.334 7 R C -1.215 175.220 176.300 0.225 0.000 1.071 7 R CA -0.331 55.887 56.100 0.196 0.000 0.922 7 R CB 0.000 30.399 30.300 0.165 0.000 1.023 7 R HN 0.600 nan 8.270 nan 0.000 0.458 8 Y N 3.231 123.620 120.300 0.148 0.000 2.323 8 Y HA 0.263 4.800 4.550 -0.021 0.000 0.331 8 Y C -0.817 175.189 175.900 0.178 0.000 1.092 8 Y CA -0.421 57.800 58.100 0.202 0.000 1.150 8 Y CB 1.141 39.798 38.460 0.328 0.000 1.200 8 Y HN 0.628 nan 8.280 nan 0.000 0.472 9 E N 6.427 126.143 120.200 -0.806 0.000 2.287 9 E HA 0.214 4.551 4.350 -0.022 0.000 0.274 9 E C -1.277 174.883 176.600 -0.734 0.000 0.896 9 E CA -0.960 55.102 56.400 -0.563 0.000 0.788 9 E CB 1.083 30.655 29.700 -0.215 0.000 1.244 9 E HN 0.832 nan 8.360 nan 0.000 0.408 10 R N 4.787 124.942 120.500 -0.576 0.000 2.504 10 R HA 0.096 4.423 4.340 -0.022 0.000 0.291 10 R C -2.143 174.006 176.300 -0.252 0.000 0.974 10 R CA -0.675 55.182 56.100 -0.405 0.000 1.077 10 R CB 0.208 30.226 30.300 -0.470 0.000 0.926 10 R HN 0.254 nan 8.270 nan 0.000 0.407 11 P HA -0.046 nan 4.420 nan 0.000 0.269 11 P C -1.042 176.328 177.300 0.117 0.000 1.209 11 P CA -0.027 63.152 63.100 0.133 0.000 0.776 11 P CB 0.483 32.438 31.700 0.425 0.000 0.876 12 N N 3.533 122.293 118.700 0.101 0.000 2.462 12 N HA 0.070 4.797 4.740 -0.022 0.000 0.242 12 N C 0.907 176.485 175.510 0.113 0.000 1.010 12 N CA -0.186 52.910 53.050 0.076 0.000 0.939 12 N CB 0.293 38.797 38.487 0.029 0.000 1.127 12 N HN 0.139 nan 8.380 nan 0.000 0.509 13 I N 2.185 122.845 120.570 0.149 0.000 2.286 13 I HA -0.175 3.982 4.170 -0.022 0.000 0.248 13 I C 1.874 178.002 176.117 0.017 0.000 1.115 13 I CA 0.972 62.316 61.300 0.073 0.000 1.392 13 I CB -0.632 37.403 38.000 0.057 0.000 1.065 13 I HN 0.536 nan 8.210 nan 0.000 0.418 14 E N 1.304 121.521 120.200 0.027 0.000 2.077 14 E HA -0.177 4.160 4.350 -0.022 0.000 0.193 14 E C 2.160 178.767 176.600 0.012 0.000 0.989 14 E CA 1.013 57.419 56.400 0.011 0.000 0.800 14 E CB -0.163 29.545 29.700 0.013 0.000 0.746 14 E HN 0.521 nan 8.360 nan 0.000 0.452 15 K N 0.412 120.825 120.400 0.021 0.000 2.097 15 K HA -0.103 4.204 4.320 -0.022 0.000 0.205 15 K C 2.181 178.798 176.600 0.029 0.000 1.050 15 K CA 0.557 56.858 56.287 0.023 0.000 0.938 15 K CB -0.153 32.361 32.500 0.023 0.000 0.718 15 K HN -0.001 nan 8.250 nan 0.000 0.442 16 L N 2.001 123.242 121.223 0.031 0.000 2.056 16 L HA -0.147 4.180 4.340 -0.022 0.000 0.207 16 L C 1.752 178.638 176.870 0.026 0.000 1.078 16 L CA 1.816 56.674 54.840 0.031 0.000 0.749 16 L CB -0.246 41.812 42.059 -0.002 0.000 0.901 16 L HN -0.029 nan 8.230 nan 0.000 0.433 17 K N -0.322 120.066 120.400 -0.019 0.000 2.057 17 K HA -0.124 4.183 4.320 -0.022 0.000 0.207 17 K C 2.081 178.707 176.600 0.043 0.000 1.049 17 K CA 1.379 57.653 56.287 -0.023 0.000 0.931 17 K CB -0.418 32.052 32.500 -0.050 0.000 0.714 17 K HN 0.502 nan 8.250 nan 0.000 0.440 18 A N 1.216 124.055 122.820 0.032 0.000 1.858 18 A HA -0.152 4.155 4.320 -0.022 0.000 0.216 18 A C 2.282 179.891 177.584 0.043 0.000 1.190 18 A CA 1.895 53.952 52.037 0.033 0.000 0.617 18 A CB -0.623 18.389 19.000 0.020 0.000 0.827 18 A HN 0.179 nan 8.150 nan 0.000 0.443 19 S N -1.236 114.491 115.700 0.045 0.000 2.382 19 S HA -0.123 4.334 4.470 -0.022 0.000 0.228 19 S C 1.664 176.279 174.600 0.025 0.000 1.027 19 S CA 1.434 59.650 58.200 0.027 0.000 0.991 19 S CB -0.505 62.710 63.200 0.025 0.000 0.823 19 S HN 0.552 nan 8.310 nan 0.000 0.469 20 F N 2.234 122.138 119.950 -0.078 0.000 2.102 20 F HA -0.173 4.341 4.527 -0.022 0.000 0.298 20 F C 2.646 178.396 175.800 -0.084 0.000 1.105 20 F CA 1.777 59.712 58.000 -0.108 0.000 1.239 20 F CB -0.394 38.523 39.000 -0.139 0.000 0.991 20 F HN 0.108 nan 8.300 nan 0.000 0.474 21 Q N 0.211 120.111 119.800 0.167 0.000 2.124 21 Q HA -0.211 4.116 4.340 -0.022 0.000 0.202 21 Q C 2.054 178.061 176.000 0.011 0.000 0.977 21 Q CA 1.682 57.541 55.803 0.093 0.000 0.850 21 Q CB -0.417 28.370 28.738 0.082 0.000 0.901 21 Q HN 0.354 nan 8.270 nan 0.000 0.429 22 Q N -0.549 119.247 119.800 -0.005 0.000 2.084 22 Q HA -0.031 4.296 4.340 -0.022 0.000 0.202 22 Q C 1.973 177.943 176.000 -0.050 0.000 0.978 22 Q CA 1.598 57.390 55.803 -0.018 0.000 0.844 22 Q CB -0.610 28.119 28.738 -0.014 0.000 0.898 22 Q HN 0.500 nan 8.270 nan 0.000 0.426 23 A N 0.538 123.285 122.820 -0.122 0.000 1.930 23 A HA -0.121 4.186 4.320 -0.022 0.000 0.217 23 A C 2.095 179.589 177.584 -0.149 0.000 1.175 23 A CA 1.044 52.978 52.037 -0.170 0.000 0.627 23 A CB -0.501 18.312 19.000 -0.312 0.000 0.815 23 A HN 0.318 nan 8.150 nan 0.000 0.443 24 L N -0.197 120.909 121.223 -0.195 0.000 2.093 24 L HA -0.147 4.180 4.340 -0.022 0.000 0.208 24 L C 2.360 179.284 176.870 0.090 0.000 1.085 24 L CA 2.116 56.906 54.840 -0.083 0.000 0.755 24 L CB -0.688 41.331 42.059 -0.067 0.000 0.904 24 L HN 0.485 nan 8.230 nan 0.000 0.435 25 Q N -1.340 118.491 119.800 0.053 0.000 2.167 25 Q HA -0.143 4.183 4.340 -0.022 0.000 0.202 25 Q C 2.212 178.261 176.000 0.083 0.000 0.970 25 Q CA 1.585 57.433 55.803 0.075 0.000 0.855 25 Q CB -0.022 28.742 28.738 0.044 0.000 0.911 25 Q HN 0.518 nan 8.270 nan 0.000 0.438 26 S N 0.398 116.137 115.700 0.064 0.000 2.382 26 S HA -0.143 4.314 4.470 -0.022 0.000 0.228 26 S C 1.432 176.093 174.600 0.101 0.000 1.027 26 S CA 0.897 59.131 58.200 0.057 0.000 0.991 26 S CB -0.277 62.940 63.200 0.028 0.000 0.823 26 S HN 0.389 nan 8.310 nan 0.000 0.469 27 F N 2.365 122.316 119.950 0.002 0.000 2.102 27 F HA -0.161 4.354 4.527 -0.021 0.000 0.298 27 F C 2.381 178.237 175.800 0.093 0.000 1.105 27 F CA 1.590 59.620 58.000 0.049 0.000 1.239 27 F CB -0.401 38.630 39.000 0.051 0.000 0.991 27 F HN 0.167 nan 8.300 nan 0.000 0.474 28 Q N -0.099 119.853 119.800 0.252 0.000 2.230 28 Q HA -0.134 4.193 4.340 -0.022 0.000 0.202 28 Q C 1.596 177.629 176.000 0.054 0.000 0.963 28 Q CA 1.226 57.116 55.803 0.146 0.000 0.866 28 Q CB -0.139 28.714 28.738 0.191 0.000 0.931 28 Q HN 0.446 nan 8.270 nan 0.000 0.452 29 K N 0.294 120.724 120.400 0.050 0.000 2.404 29 K HA 0.222 4.529 4.320 -0.022 0.000 0.194 29 K C 0.181 176.799 176.600 0.031 0.000 1.023 29 K CA -0.222 56.088 56.287 0.038 0.000 1.094 29 K CB 0.559 33.080 32.500 0.034 0.000 0.841 29 K HN 0.043 nan 8.250 nan 0.000 0.523 30 A N 1.491 124.316 122.820 0.009 0.000 2.498 30 A HA 0.020 4.327 4.320 -0.022 0.000 0.239 30 A C 1.178 178.806 177.584 0.073 0.000 1.068 30 A CA 0.150 52.181 52.037 -0.011 0.000 0.766 30 A CB 0.257 19.194 19.000 -0.105 0.000 1.003 30 A HN 0.315 nan 8.150 nan 0.000 0.497 31 S N 0.815 116.506 115.700 -0.014 0.000 2.548 31 S HA 0.130 4.587 4.470 -0.022 0.000 0.215 31 S C 0.325 174.808 174.600 -0.196 0.000 0.976 31 S CA 0.350 58.562 58.200 0.019 0.000 0.908 31 S CB -0.556 62.637 63.200 -0.011 0.000 0.781 31 S HN 1.072 nan 8.310 nan 0.000 0.519 32 N N -0.831 117.513 118.700 -0.594 0.000 3.020 32 N HA 0.630 5.357 4.740 -0.022 0.000 0.248 32 N C 0.443 175.290 175.510 -1.105 0.000 1.480 32 N CA -0.365 51.999 53.050 -1.143 0.000 0.874 32 N CB 0.549 38.731 38.487 -0.509 0.000 1.433 32 N HN -0.044 nan 8.380 nan 0.000 0.530 33 A N 0.021 122.286 122.820 -0.925 0.000 1.908 33 A HA -0.165 4.142 4.320 -0.022 0.000 0.218 33 A C 1.556 179.027 177.584 -0.189 0.000 1.181 33 A CA 1.772 53.577 52.037 -0.386 0.000 0.627 33 A CB -1.070 17.833 19.000 -0.162 0.000 0.818 33 A HN 0.802 nan 8.150 nan 0.000 0.445 34 E N -0.090 119.994 120.200 -0.193 0.000 2.070 34 E HA -0.238 4.099 4.350 -0.022 0.000 0.197 34 E C 1.977 178.533 176.600 -0.073 0.000 1.004 34 E CA 1.558 57.898 56.400 -0.101 0.000 0.805 34 E CB -0.272 29.366 29.700 -0.104 0.000 0.744 34 E HN 0.741 nan 8.360 nan 0.000 0.451 35 E N 0.703 120.828 120.200 -0.126 0.000 2.150 35 E HA -0.191 4.145 4.350 -0.022 0.000 0.193 35 E C 2.214 178.783 176.600 -0.052 0.000 0.985 35 E CA 0.731 57.080 56.400 -0.085 0.000 0.814 35 E CB -0.055 29.580 29.700 -0.108 0.000 0.752 35 E HN 0.351 nan 8.360 nan 0.000 0.466 36 Q N 0.554 120.295 119.800 -0.098 0.000 2.079 36 Q HA -0.114 4.213 4.340 -0.022 0.000 0.200 36 Q C 1.825 177.949 176.000 0.206 0.000 0.974 36 Q CA 1.004 56.768 55.803 -0.065 0.000 0.840 36 Q CB -0.205 28.379 28.738 -0.255 0.000 0.898 36 Q HN 0.358 nan 8.270 nan 0.000 0.430 37 N N 0.615 119.433 118.700 0.197 0.000 2.149 37 N HA -0.216 4.511 4.740 -0.022 0.000 0.188 37 N C 1.786 177.417 175.510 0.202 0.000 1.019 37 N CA 0.954 54.183 53.050 0.298 0.000 0.857 37 N CB -0.007 38.638 38.487 0.264 0.000 0.997 37 N HN 0.284 nan 8.380 nan 0.000 0.426 38 E N 0.939 121.208 120.200 0.114 0.000 2.051 38 E HA -0.175 4.161 4.350 -0.022 0.000 0.192 38 E C 1.913 178.548 176.600 0.058 0.000 0.991 38 E CA 1.141 57.582 56.400 0.067 0.000 0.799 38 E CB -0.042 29.675 29.700 0.028 0.000 0.748 38 E HN 0.379 nan 8.360 nan 0.000 0.449 39 A N 0.655 123.530 122.820 0.092 0.000 1.969 39 A HA -0.107 4.200 4.320 -0.022 0.000 0.218 39 A C 2.166 179.765 177.584 0.025 0.000 1.169 39 A CA 1.265 53.350 52.037 0.081 0.000 0.635 39 A CB -0.433 18.677 19.000 0.184 0.000 0.810 39 A HN 0.316 nan 8.150 nan 0.000 0.445 40 M N -0.869 118.795 119.600 0.106 0.000 2.213 40 M HA -0.157 4.310 4.480 -0.022 0.000 0.263 40 M C 2.197 178.400 176.300 -0.163 0.000 1.062 40 M CA 1.744 57.003 55.300 -0.069 0.000 1.105 40 M CB -0.232 32.401 32.600 0.056 0.000 1.385 40 M HN 0.419 nan 8.290 nan 0.000 0.417 41 K N 0.552 120.919 120.400 -0.056 0.000 2.057 41 K HA -0.179 4.128 4.320 -0.022 0.000 0.207 41 K C 1.671 178.204 176.600 -0.111 0.000 1.049 41 K CA 1.495 57.746 56.287 -0.060 0.000 0.931 41 K CB 0.069 32.572 32.500 0.004 0.000 0.714 41 K HN 0.399 nan 8.250 nan 0.000 0.440 42 E N 0.358 120.486 120.200 -0.121 0.000 2.072 42 E HA -0.176 4.161 4.350 -0.022 0.000 0.191 42 E C 2.097 178.553 176.600 -0.240 0.000 0.985 42 E CA 1.199 57.511 56.400 -0.146 0.000 0.801 42 E CB -0.102 29.521 29.700 -0.129 0.000 0.750 42 E HN 0.333 nan 8.360 nan 0.000 0.452 43 I N 1.857 122.199 120.570 -0.381 0.000 2.179 43 I HA -0.273 3.884 4.170 -0.022 0.000 0.242 43 I C 1.989 177.857 176.117 -0.415 0.000 1.088 43 I CA 0.874 61.803 61.300 -0.618 0.000 1.357 43 I CB -0.288 37.118 38.000 -0.991 0.000 1.051 43 I HN 0.085 nan 8.210 nan 0.000 0.409 44 N N 0.325 118.816 118.700 -0.348 0.000 2.270 44 N HA -0.206 4.521 4.740 -0.022 0.000 0.181 44 N C 1.829 177.266 175.510 -0.122 0.000 1.016 44 N CA 0.934 53.846 53.050 -0.230 0.000 0.870 44 N CB -0.275 38.076 38.487 -0.227 0.000 0.979 44 N HN 0.337 nan 8.380 nan 0.000 0.431 45 Q N 1.026 120.760 119.800 -0.110 0.000 2.119 45 Q HA 0.067 4.394 4.340 -0.022 0.000 0.201 45 Q C 2.005 177.989 176.000 -0.026 0.000 0.972 45 Q CA 1.023 56.790 55.803 -0.060 0.000 0.847 45 Q CB -0.268 28.434 28.738 -0.059 0.000 0.903 45 Q HN 0.348 nan 8.270 nan 0.000 0.433 46 L N -0.426 120.778 121.223 -0.033 0.000 2.046 46 L HA -0.165 4.162 4.340 -0.022 0.000 0.208 46 L C 2.510 179.439 176.870 0.098 0.000 1.077 46 L CA 1.503 56.367 54.840 0.040 0.000 0.747 46 L CB -0.335 41.760 42.059 0.059 0.000 0.896 46 L HN 0.172 nan 8.230 nan 0.000 0.432 47 R N -0.253 120.286 120.500 0.065 0.000 2.075 47 R HA -0.101 4.226 4.340 -0.022 0.000 0.232 47 R C 2.096 178.470 176.300 0.123 0.000 1.126 47 R CA 1.270 57.423 56.100 0.089 0.000 0.963 47 R CB -0.356 29.950 30.300 0.009 0.000 0.858 47 R HN 0.386 nan 8.270 nan 0.000 0.435 48 N N 0.725 119.461 118.700 0.060 0.000 2.244 48 N HA -0.122 4.605 4.740 -0.022 0.000 0.183 48 N C 1.035 176.583 175.510 0.062 0.000 1.016 48 N CA 1.180 54.263 53.050 0.054 0.000 0.866 48 N CB -0.187 38.309 38.487 0.015 0.000 0.980 48 N HN 0.185 nan 8.380 nan 0.000 0.430 49 D N 0.019 120.462 120.400 0.073 0.000 2.144 49 D HA -0.093 4.534 4.640 -0.022 0.000 0.200 49 D C 1.669 178.050 176.300 0.135 0.000 0.978 49 D CA 0.409 54.451 54.000 0.070 0.000 0.833 49 D CB -0.334 40.503 40.800 0.063 0.000 0.961 49 D HN 0.189 nan 8.370 nan 0.000 0.470 50 F N 1.929 121.920 119.950 0.069 0.000 2.113 50 F HA -0.196 4.317 4.527 -0.023 0.000 0.297 50 F C 2.497 178.383 175.800 0.144 0.000 1.103 50 F CA 1.803 59.881 58.000 0.130 0.000 1.248 50 F CB -0.395 38.667 39.000 0.104 0.000 0.999 50 F HN -0.052 nan 8.300 nan 0.000 0.475 51 S N -1.282 114.495 115.700 0.129 0.000 2.399 51 S HA -0.196 4.261 4.470 -0.022 0.000 0.231 51 S C 1.983 176.559 174.600 -0.040 0.000 1.022 51 S CA 1.605 59.815 58.200 0.017 0.000 0.983 51 S CB -1.303 61.973 63.200 0.126 0.000 0.803 51 S HN 0.445 nan 8.310 nan 0.000 0.480 52 T N 2.685 117.245 114.554 0.009 0.000 2.684 52 T HA -0.023 4.314 4.350 -0.022 0.000 0.267 52 T C 1.870 176.606 174.700 0.061 0.000 1.036 52 T CA 1.779 63.904 62.100 0.043 0.000 1.148 52 T CB -0.352 68.540 68.868 0.041 0.000 0.863 52 T HN 0.307 nan 8.240 nan 0.000 0.436 53 M N 0.849 120.462 119.600 0.022 0.000 2.200 53 M HA 0.149 4.616 4.480 -0.022 0.000 0.265 53 M C 2.808 179.068 176.300 -0.067 0.000 1.066 53 M CA 1.066 56.446 55.300 0.134 0.000 1.127 53 M CB -1.587 31.103 32.600 0.151 0.000 1.379 53 M HN 0.289 nan 8.290 nan 0.000 0.420 54 A N 0.054 122.533 122.820 -0.568 0.000 1.908 54 A HA -0.179 4.128 4.320 -0.022 0.000 0.218 54 A C 2.166 179.421 177.584 -0.548 0.000 1.181 54 A CA 1.357 52.649 52.037 -1.242 0.000 0.627 54 A CB -0.484 17.960 19.000 -0.926 0.000 0.818 54 A HN 0.459 nan 8.150 nan 0.000 0.445 55 Q N -0.419 119.253 119.800 -0.214 0.000 2.137 55 Q HA 0.040 4.367 4.340 -0.022 0.000 0.198 55 Q C 2.108 178.141 176.000 0.054 0.000 0.960 55 Q CA 0.992 56.774 55.803 -0.034 0.000 0.847 55 Q CB -0.429 28.336 28.738 0.045 0.000 0.915 55 Q HN 0.775 nan 8.270 nan 0.000 0.448 56 I N 0.014 120.649 120.570 0.109 0.000 2.226 56 I HA -0.310 3.847 4.170 -0.022 0.000 0.245 56 I C 2.633 178.755 176.117 0.008 0.000 1.100 56 I CA 0.862 62.266 61.300 0.174 0.000 1.374 56 I CB -0.316 37.841 38.000 0.262 0.000 1.057 56 I HN 0.257 nan 8.210 nan 0.000 0.413 57 C N 0.286 119.574 119.300 -0.019 0.000 2.432 57 C HA -0.261 4.186 4.460 -0.022 0.000 0.277 57 C C 2.903 177.870 174.990 -0.038 0.000 1.249 57 C CA 0.877 59.850 59.018 -0.073 0.000 1.725 57 C CB -0.976 26.769 27.740 0.009 0.000 2.028 57 C HN 0.579 nan 8.230 nan 0.000 0.477 58 Y N 1.480 121.686 120.300 -0.157 0.000 2.128 58 Y HA -0.144 4.392 4.550 -0.024 0.000 0.284 58 Y C 2.087 177.937 175.900 -0.083 0.000 1.154 58 Y CA 2.256 60.289 58.100 -0.111 0.000 1.149 58 Y CB -0.459 37.882 38.460 -0.199 0.000 0.976 58 Y HN 0.375 nan 8.280 nan 0.000 0.505 59 I N -0.175 120.361 120.570 -0.056 0.000 2.142 59 I HA -0.331 3.826 4.170 -0.022 0.000 0.240 59 I C 2.491 178.526 176.117 -0.135 0.000 1.078 59 I CA 1.670 62.898 61.300 -0.121 0.000 1.343 59 I CB -0.427 37.361 38.000 -0.354 0.000 1.046 59 I HN 0.116 nan 8.210 nan 0.000 0.405 60 R N -0.590 119.779 120.500 -0.218 0.000 2.120 60 R HA -0.206 4.121 4.340 -0.022 0.000 0.234 60 R C 2.332 178.495 176.300 -0.227 0.000 1.123 60 R CA 1.342 57.217 56.100 -0.375 0.000 0.975 60 R CB -0.484 29.149 30.300 -1.111 0.000 0.866 60 R HN 0.444 nan 8.270 nan 0.000 0.446 61 H N 0.548 119.478 119.070 -0.233 0.000 2.363 61 H HA -0.041 4.502 4.556 -0.022 0.000 0.301 61 H C 1.961 177.228 175.328 -0.101 0.000 1.074 61 H CA 2.104 58.105 56.048 -0.079 0.000 1.354 61 H CB -0.149 29.583 29.762 -0.051 0.000 1.397 61 H HN 0.158 nan 8.280 nan 0.000 0.516 62 T N -1.513 112.809 114.554 -0.387 0.000 2.951 62 T HA -0.051 4.286 4.350 -0.022 0.000 0.268 62 T C 2.212 176.945 174.700 0.055 0.000 1.073 62 T CA 1.236 63.120 62.100 -0.360 0.000 1.134 62 T CB -0.466 68.038 68.868 -0.605 0.000 0.884 62 T HN 0.346 nan 8.240 nan 0.000 0.479 63 I N 1.282 121.940 120.570 0.148 0.000 2.394 63 I HA 0.002 4.159 4.170 -0.022 0.000 0.251 63 I C 0.639 176.777 176.117 0.033 0.000 1.136 63 I CA 1.100 62.505 61.300 0.175 0.000 1.425 63 I CB 0.026 38.089 38.000 0.104 0.000 1.079 63 I HN 0.265 nan 8.210 nan 0.000 0.425 64 D N -0.375 120.016 120.400 -0.016 0.000 2.337 64 D HA 0.051 4.678 4.640 -0.022 0.000 0.238 64 D C 0.875 177.147 176.300 -0.046 0.000 1.331 64 D CA -0.137 53.852 54.000 -0.018 0.000 0.967 64 D CB 0.785 41.599 40.800 0.025 0.000 1.382 64 D HN 0.049 nan 8.370 nan 0.000 0.549 65 T N 0.080 114.555 114.554 -0.132 0.000 3.098 65 T HA -0.047 4.290 4.350 -0.022 0.000 0.266 65 T C 1.104 175.830 174.700 0.044 0.000 1.145 65 T CA 0.753 62.751 62.100 -0.171 0.000 1.092 65 T CB -0.321 68.414 68.868 -0.221 0.000 0.908 65 T HN 0.314 nan 8.240 nan 0.000 0.526 66 N N 1.068 119.793 118.700 0.041 0.000 2.412 66 N HA 0.018 4.745 4.740 -0.022 0.000 0.184 66 N C 0.184 175.752 175.510 0.097 0.000 1.101 66 N CA -0.045 53.042 53.050 0.063 0.000 0.881 66 N CB 0.123 38.633 38.487 0.037 0.000 0.969 66 N HN 0.368 nan 8.380 nan 0.000 0.459 67 D N 1.699 122.179 120.400 0.135 0.000 2.363 67 D HA -0.073 4.554 4.640 -0.022 0.000 0.263 67 D C 0.813 177.229 176.300 0.193 0.000 1.258 67 D CA 0.319 54.428 54.000 0.182 0.000 0.907 67 D CB 0.797 41.754 40.800 0.263 0.000 1.107 67 D HN 0.245 nan 8.370 nan 0.000 0.495 68 E N 3.458 123.744 120.200 0.144 0.000 2.085 68 E HA -0.244 4.093 4.350 -0.022 0.000 0.194 68 E C 1.472 178.129 176.600 0.095 0.000 0.994 68 E CA 0.874 57.339 56.400 0.109 0.000 0.801 68 E CB -0.069 29.684 29.700 0.088 0.000 0.743 68 E HN 0.591 nan 8.360 nan 0.000 0.453 69 F N 0.261 120.182 119.950 -0.048 0.000 2.069 69 F HA -0.235 4.279 4.527 -0.021 0.000 0.298 69 F C 1.764 177.404 175.800 -0.266 0.000 1.113 69 F CA 1.644 59.530 58.000 -0.189 0.000 1.214 69 F CB -0.537 38.276 39.000 -0.312 0.000 0.978 69 F HN 0.079 nan 8.300 nan 0.000 0.474 70 Y N 0.466 120.758 120.300 -0.014 0.000 2.509 70 Y HA -0.077 4.460 4.550 -0.021 0.000 0.293 70 Y C 2.395 178.204 175.900 -0.152 0.000 1.133 70 Y CA 1.260 59.277 58.100 -0.140 0.000 1.283 70 Y CB -0.657 37.826 38.460 0.038 0.000 1.001 70 Y HN 0.129 nan 8.280 nan 0.000 0.555 71 K N 0.872 121.286 120.400 0.023 0.000 2.062 71 K HA -0.221 4.086 4.320 -0.022 0.000 0.205 71 K C 2.106 178.609 176.600 -0.162 0.000 1.051 71 K CA 1.521 57.746 56.287 -0.103 0.000 0.941 71 K CB -0.014 32.519 32.500 0.055 0.000 0.719 71 K HN 0.522 nan 8.250 nan 0.000 0.440 72 Q N -0.038 119.666 119.800 -0.159 0.000 2.123 72 Q HA -0.127 4.200 4.340 -0.022 0.000 0.199 72 Q C 1.449 177.349 176.000 -0.166 0.000 0.966 72 Q CA 1.133 56.844 55.803 -0.154 0.000 0.845 72 Q CB -0.030 28.607 28.738 -0.168 0.000 0.907 72 Q HN 0.176 nan 8.270 nan 0.000 0.439 73 E N 0.916 120.938 120.200 -0.297 0.000 2.106 73 E HA -0.203 4.134 4.350 -0.022 0.000 0.192 73 E C 1.986 178.700 176.600 0.191 0.000 0.984 73 E CA 1.358 57.677 56.400 -0.135 0.000 0.806 73 E CB -0.132 29.370 29.700 -0.330 0.000 0.750 73 E HN 0.446 nan 8.360 nan 0.000 0.458 74 Q N 1.279 121.118 119.800 0.065 0.000 2.119 74 Q HA -0.133 4.194 4.340 -0.022 0.000 0.201 74 Q C 1.412 177.480 176.000 0.114 0.000 0.972 74 Q CA 1.416 57.283 55.803 0.108 0.000 0.847 74 Q CB -0.124 28.442 28.738 -0.286 0.000 0.903 74 Q HN 0.119 nan 8.270 nan 0.000 0.433 75 D N -0.669 119.746 120.400 0.026 0.000 2.144 75 D HA -0.155 4.472 4.640 -0.022 0.000 0.199 75 D C 1.482 177.830 176.300 0.081 0.000 0.984 75 D CA 0.893 54.917 54.000 0.041 0.000 0.834 75 D CB -0.320 40.489 40.800 0.015 0.000 0.955 75 D HN 0.316 nan 8.370 nan 0.000 0.465 76 F N 0.709 120.621 119.950 -0.064 0.000 2.102 76 F HA -0.184 4.330 4.527 -0.021 0.000 0.298 76 F C 2.001 177.722 175.800 -0.133 0.000 1.105 76 F CA 1.218 59.130 58.000 -0.146 0.000 1.239 76 F CB -0.540 38.290 39.000 -0.283 0.000 0.991 76 F HN -0.182 nan 8.300 nan 0.000 0.474 77 F N 1.089 121.042 119.950 0.005 0.000 2.171 77 F HA -0.183 4.331 4.527 -0.021 0.000 0.300 77 F C 2.308 178.074 175.800 -0.057 0.000 1.090 77 F CA 1.655 59.621 58.000 -0.058 0.000 1.293 77 F CB -0.935 38.108 39.000 0.072 0.000 1.013 77 F HN -0.008 nan 8.300 nan 0.000 0.486 78 D N 0.077 120.557 120.400 0.133 0.000 2.144 78 D HA -0.150 4.477 4.640 -0.022 0.000 0.199 78 D C 2.086 178.390 176.300 0.007 0.000 0.984 78 D CA 1.224 55.274 54.000 0.083 0.000 0.834 78 D CB -0.317 40.529 40.800 0.077 0.000 0.955 78 D HN 0.408 nan 8.370 nan 0.000 0.465 79 E N -0.090 120.066 120.200 -0.074 0.000 2.112 79 E HA -0.075 4.262 4.350 -0.022 0.000 0.190 79 E C 2.150 178.643 176.600 -0.178 0.000 0.979 79 E CA 0.789 57.120 56.400 -0.114 0.000 0.814 79 E CB 0.349 29.975 29.700 -0.124 0.000 0.762 79 E HN 0.266 nan 8.360 nan 0.000 0.460 80 V N -1.786 117.932 119.914 -0.326 0.000 3.590 80 V HA 0.085 4.191 4.120 -0.022 0.000 0.265 80 V C 1.581 177.592 176.094 -0.139 0.000 1.239 80 V CA 0.496 62.607 62.300 -0.315 0.000 1.117 80 V CB 0.083 31.534 31.823 -0.620 0.000 0.818 80 V HN 0.032 nan 8.190 nan 0.000 0.451 81 E N 1.464 121.677 120.200 0.021 0.000 2.118 81 E HA -0.130 4.207 4.350 -0.022 0.000 0.195 81 E C -0.367 176.215 176.600 -0.031 0.000 0.992 81 E CA 1.771 58.230 56.400 0.100 0.000 0.804 81 E CB -1.039 28.777 29.700 0.194 0.000 0.741 81 E HN 0.569 nan 8.360 nan 0.000 0.458 82 P HA -0.127 nan 4.420 nan 0.000 0.220 82 P C 1.173 178.448 177.300 -0.041 0.000 1.148 82 P CA 1.051 64.156 63.100 0.008 0.000 0.803 82 P CB 0.041 31.763 31.700 0.036 0.000 0.782 83 I N -1.529 118.969 120.570 -0.119 0.000 2.286 83 I HA -0.157 4.000 4.170 -0.022 0.000 0.245 83 I C 2.009 177.929 176.117 -0.328 0.000 1.104 83 I CA 1.138 62.331 61.300 -0.178 0.000 1.397 83 I CB -0.624 37.264 38.000 -0.187 0.000 1.072 83 I HN -0.190 nan 8.210 nan 0.000 0.417 84 V N 1.141 120.807 119.914 -0.413 0.000 2.626 84 V HA -0.259 3.848 4.120 -0.022 0.000 0.252 84 V C 2.487 178.276 176.094 -0.508 0.000 1.067 84 V CA 1.619 63.569 62.300 -0.584 0.000 1.081 84 V CB -0.742 30.593 31.823 -0.813 0.000 0.686 84 V HN 0.422 nan 8.190 nan 0.000 0.468 85 K N 0.608 120.784 120.400 -0.372 0.000 2.147 85 K HA -0.134 4.173 4.320 -0.022 0.000 0.205 85 K C 2.133 178.308 176.600 -0.708 0.000 1.049 85 K CA 1.537 57.592 56.287 -0.387 0.000 0.936 85 K CB -0.461 31.930 32.500 -0.183 0.000 0.722 85 K HN 0.494 nan 8.250 nan 0.000 0.446 86 G N 1.339 109.663 108.800 -0.792 0.000 2.408 86 G HA2 -0.188 3.759 3.960 -0.022 0.000 0.217 86 G HA3 -0.188 3.759 3.960 -0.022 0.000 0.217 86 G C 1.487 175.986 174.900 -0.668 0.000 1.150 86 G CA 0.502 44.974 45.100 -1.046 0.000 0.776 86 G HN 0.191 nan 8.290 nan 0.000 0.542 87 L N 0.276 121.101 121.223 -0.663 0.000 2.017 87 L HA -0.077 4.250 4.340 -0.022 0.000 0.208 87 L C 2.966 179.408 176.870 -0.713 0.000 1.073 87 L CA 0.517 54.837 54.840 -0.866 0.000 0.745 87 L CB -0.581 40.584 42.059 -1.491 0.000 0.894 87 L HN 0.070 nan 8.230 nan 0.000 0.432 88 V N 0.417 119.942 119.914 -0.647 0.000 2.490 88 V HA -0.299 3.808 4.120 -0.022 0.000 0.250 88 V C 2.368 178.170 176.094 -0.487 0.000 1.061 88 V CA 1.979 63.991 62.300 -0.481 0.000 1.064 88 V CB -0.845 30.654 31.823 -0.541 0.000 0.670 88 V HN 0.591 nan 8.190 nan 0.000 0.461 89 N N 0.346 118.776 118.700 -0.451 0.000 2.120 89 N HA -0.215 4.512 4.740 -0.022 0.000 0.188 89 N C 1.498 176.933 175.510 -0.126 0.000 1.024 89 N CA 1.862 54.745 53.050 -0.279 0.000 0.852 89 N CB -0.102 38.121 38.487 -0.440 0.000 1.003 89 N HN 0.452 nan 8.380 nan 0.000 0.424 90 D N -0.104 120.224 120.400 -0.119 0.000 2.117 90 D HA -0.177 4.450 4.640 -0.022 0.000 0.197 90 D C 1.710 178.059 176.300 0.081 0.000 0.987 90 D CA 0.829 54.838 54.000 0.015 0.000 0.829 90 D CB -0.638 40.197 40.800 0.058 0.000 0.961 90 D HN 0.404 nan 8.370 nan 0.000 0.460 91 Y N 0.943 121.220 120.300 -0.039 0.000 2.145 91 Y HA -0.284 4.253 4.550 -0.022 0.000 0.286 91 Y C 2.060 177.902 175.900 -0.097 0.000 1.145 91 Y CA 1.351 59.373 58.100 -0.131 0.000 1.148 91 Y CB -0.794 37.574 38.460 -0.152 0.000 0.981 91 Y HN -0.054 nan 8.280 nan 0.000 0.507 92 Y N 0.560 120.608 120.300 -0.421 0.000 2.274 92 Y HA -0.134 4.402 4.550 -0.022 0.000 0.290 92 Y C 2.842 178.579 175.900 -0.272 0.000 1.145 92 Y CA 1.322 59.120 58.100 -0.502 0.000 1.203 92 Y CB -0.970 37.298 38.460 -0.320 0.000 0.984 92 Y HN 0.166 nan 8.280 nan 0.000 0.533 93 R N -0.109 120.401 120.500 0.018 0.000 2.081 93 R HA -0.132 4.195 4.340 -0.022 0.000 0.235 93 R C 2.362 178.682 176.300 0.034 0.000 1.131 93 R CA 1.211 57.329 56.100 0.030 0.000 0.960 93 R CB -0.262 30.064 30.300 0.043 0.000 0.856 93 R HN 0.270 nan 8.270 nan 0.000 0.436 94 A N 0.740 123.576 122.820 0.025 0.000 1.929 94 A HA -0.129 4.178 4.320 -0.022 0.000 0.216 94 A C 1.956 179.642 177.584 0.170 0.000 1.176 94 A CA 0.852 52.957 52.037 0.114 0.000 0.628 94 A CB -0.464 18.618 19.000 0.137 0.000 0.816 94 A HN 0.332 nan 8.150 nan 0.000 0.444 95 L N 0.784 121.963 121.223 -0.074 0.000 1.994 95 L HA -0.143 4.184 4.340 -0.022 0.000 0.208 95 L C 2.539 179.550 176.870 0.234 0.000 1.071 95 L CA 2.655 57.484 54.840 -0.018 0.000 0.745 95 L CB -0.693 41.054 42.059 -0.520 0.000 0.892 95 L HN 0.392 nan 8.230 nan 0.000 0.431 96 V N -2.547 117.444 119.914 0.128 0.000 2.759 96 V HA -0.090 4.016 4.120 -0.022 0.000 0.256 96 V C 1.960 178.138 176.094 0.139 0.000 1.080 96 V CA 1.539 63.959 62.300 0.199 0.000 1.101 96 V CB -1.460 30.418 31.823 0.092 0.000 0.698 96 V HN 0.680 nan 8.190 nan 0.000 0.477 97 S N -0.467 115.305 115.700 0.120 0.000 2.572 97 S HA 0.249 4.706 4.470 -0.022 0.000 0.228 97 S C 0.891 175.529 174.600 0.064 0.000 0.963 97 S CA 0.332 58.574 58.200 0.070 0.000 0.939 97 S CB -0.298 62.934 63.200 0.052 0.000 0.804 97 S HN 0.638 nan 8.310 nan 0.000 0.480 98 S N 3.601 119.382 115.700 0.136 0.000 2.533 98 S HA 0.231 4.688 4.470 -0.022 0.000 0.282 98 S C -1.083 173.449 174.600 -0.114 0.000 1.304 98 S CA -1.133 57.111 58.200 0.073 0.000 1.063 98 S CB 0.721 64.076 63.200 0.258 0.000 0.881 98 S HN 0.300 nan 8.310 nan 0.000 0.493 99 P HA 0.028 nan 4.420 nan 0.000 0.234 99 P C 0.035 176.996 177.300 -0.565 0.000 1.167 99 P CA 0.749 63.535 63.100 -0.522 0.000 0.763 99 P CB -0.093 31.176 31.700 -0.719 0.000 0.835 100 F N -0.658 119.287 119.950 -0.008 0.000 2.708 100 F HA 0.397 4.911 4.527 -0.022 0.000 0.300 100 F C 2.241 178.058 175.800 0.028 0.000 1.118 100 F CA -0.869 57.129 58.000 -0.003 0.000 1.307 100 F CB -0.599 38.389 39.000 -0.020 0.000 0.986 100 F HN -0.226 nan 8.300 nan 0.000 0.522 101 R N 0.177 120.733 120.500 0.094 0.000 2.091 101 R HA -0.185 4.141 4.340 -0.022 0.000 0.238 101 R C 2.477 178.717 176.300 -0.101 0.000 1.136 101 R CA 1.808 57.901 56.100 -0.011 0.000 0.959 101 R CB -0.367 29.840 30.300 -0.155 0.000 0.856 101 R HN 0.240 nan 8.270 nan 0.000 0.437 102 S N 0.059 115.725 115.700 -0.057 0.000 2.359 102 S HA -0.220 4.237 4.470 -0.022 0.000 0.224 102 S C 1.883 176.486 174.600 0.004 0.000 1.035 102 S CA 1.667 59.837 58.200 -0.052 0.000 1.018 102 S CB -0.109 63.078 63.200 -0.023 0.000 0.876 102 S HN 0.527 nan 8.310 nan 0.000 0.448 103 Q N 0.045 119.885 119.800 0.067 0.000 2.119 103 Q HA 0.048 4.375 4.340 -0.022 0.000 0.201 103 Q C 2.315 178.378 176.000 0.105 0.000 0.972 103 Q CA 1.262 57.108 55.803 0.071 0.000 0.847 103 Q CB -0.224 28.563 28.738 0.082 0.000 0.903 103 Q HN 0.521 nan 8.270 nan 0.000 0.433 104 L N 0.568 121.914 121.223 0.206 0.000 2.046 104 L HA -0.198 4.129 4.340 -0.022 0.000 0.208 104 L C 2.136 179.262 176.870 0.427 0.000 1.077 104 L CA 1.216 56.301 54.840 0.408 0.000 0.747 104 L CB -0.333 42.111 42.059 0.642 0.000 0.896 104 L HN 0.269 nan 8.230 nan 0.000 0.432 105 E N -0.098 120.222 120.200 0.201 0.000 2.150 105 E HA -0.149 4.188 4.350 -0.022 0.000 0.193 105 E C 2.198 178.879 176.600 0.135 0.000 0.985 105 E CA 0.918 57.416 56.400 0.163 0.000 0.814 105 E CB -0.208 29.432 29.700 -0.100 0.000 0.752 105 E HN 0.559 nan 8.360 nan 0.000 0.466 106 G N 1.661 110.499 108.800 0.064 0.000 2.432 106 G HA2 -0.289 3.658 3.960 -0.022 0.000 0.219 106 G HA3 -0.289 3.658 3.960 -0.022 0.000 0.219 106 G C 1.538 176.430 174.900 -0.013 0.000 1.135 106 G CA 0.810 45.923 45.100 0.022 0.000 0.767 106 G HN 0.123 nan 8.290 nan 0.000 0.550 107 K N -0.818 119.538 120.400 -0.072 0.000 2.067 107 K HA 0.014 4.321 4.320 -0.022 0.000 0.203 107 K C 2.087 178.499 176.600 -0.314 0.000 1.048 107 K CA 0.624 56.728 56.287 -0.306 0.000 0.954 107 K CB -0.167 31.983 32.500 -0.583 0.000 0.737 107 K HN 0.473 nan 8.250 nan 0.000 0.444 108 W N 0.707 122.121 121.300 0.191 0.000 2.812 108 W HA 0.285 4.932 4.660 -0.022 0.000 0.263 108 W C 0.649 177.360 176.519 0.319 0.000 1.284 108 W CA 0.305 57.794 57.345 0.240 0.000 1.430 108 W CB 0.405 29.959 29.460 0.157 0.000 1.088 108 W HN 0.354 nan 8.180 nan 0.000 0.623 109 G N 0.678 109.735 108.800 0.428 0.000 2.663 109 G HA2 -0.240 3.707 3.960 -0.022 0.000 0.686 109 G HA3 -0.240 3.707 3.960 -0.022 0.000 0.686 109 G C 0.236 175.363 174.900 0.378 0.000 1.288 109 G CA -0.368 44.924 45.100 0.320 0.000 0.836 109 G HN 0.126 nan 8.290 nan 0.000 0.584 110 K N -0.201 120.349 120.400 0.251 0.000 2.365 110 K HA -0.056 4.251 4.320 -0.022 0.000 0.199 110 K C 2.449 179.210 176.600 0.268 0.000 1.045 110 K CA 1.377 57.815 56.287 0.253 0.000 0.962 110 K CB 0.031 32.602 32.500 0.119 0.000 0.759 110 K HN 0.426 nan 8.250 nan 0.000 0.469 111 Q N 1.505 121.443 119.800 0.230 0.000 2.124 111 Q HA -0.166 4.161 4.340 -0.022 0.000 0.202 111 Q C 1.901 178.006 176.000 0.175 0.000 0.977 111 Q CA 1.200 57.105 55.803 0.170 0.000 0.850 111 Q CB -0.242 28.539 28.738 0.072 0.000 0.901 111 Q HN 0.261 nan 8.270 nan 0.000 0.429 112 L N -0.479 120.880 121.223 0.227 0.000 2.042 112 L HA -0.121 4.205 4.340 -0.022 0.000 0.210 112 L C 1.785 178.421 176.870 -0.390 0.000 1.076 112 L CA 1.890 56.627 54.840 -0.171 0.000 0.749 112 L CB -0.763 41.054 42.059 -0.404 0.000 0.893 112 L HN 0.290 nan 8.230 nan 0.000 0.432 113 F N -0.246 119.645 119.950 -0.098 0.000 2.259 113 F HA -0.011 4.503 4.527 -0.022 0.000 0.298 113 F C 2.477 178.181 175.800 -0.159 0.000 1.088 113 F CA 1.046 58.957 58.000 -0.149 0.000 1.358 113 F CB -0.991 37.971 39.000 -0.063 0.000 1.040 113 F HN 0.204 nan 8.300 nan 0.000 0.505 114 A N 0.308 123.158 122.820 0.051 0.000 1.898 114 A HA -0.104 4.203 4.320 -0.022 0.000 0.216 114 A C 2.195 179.720 177.584 -0.098 0.000 1.181 114 A CA 1.310 53.343 52.037 -0.006 0.000 0.620 114 A CB -1.020 17.991 19.000 0.020 0.000 0.819 114 A HN 0.372 nan 8.150 nan 0.000 0.442 115 L N -0.775 120.358 121.223 -0.150 0.000 2.056 115 L HA -0.172 4.155 4.340 -0.022 0.000 0.207 115 L C 3.098 179.731 176.870 -0.394 0.000 1.078 115 L CA 1.002 55.716 54.840 -0.210 0.000 0.749 115 L CB -0.571 41.376 42.059 -0.186 0.000 0.901 115 L HN 0.432 nan 8.230 nan 0.000 0.433 116 A N 0.002 122.409 122.820 -0.688 0.000 1.877 116 A HA -0.223 4.084 4.320 -0.022 0.000 0.216 116 A C 2.185 179.486 177.584 -0.471 0.000 1.186 116 A CA 1.689 53.036 52.037 -1.151 0.000 0.620 116 A CB -0.456 17.807 19.000 -1.228 0.000 0.822 116 A HN 0.446 nan 8.150 nan 0.000 0.443 117 E N -0.350 119.696 120.200 -0.257 0.000 2.110 117 E HA -0.105 4.232 4.350 -0.022 0.000 0.193 117 E C 2.298 178.857 176.600 -0.068 0.000 0.988 117 E CA 0.848 57.183 56.400 -0.108 0.000 0.804 117 E CB -0.260 29.409 29.700 -0.052 0.000 0.745 117 E HN 0.631 nan 8.360 nan 0.000 0.458 118 A N 1.496 124.265 122.820 -0.085 0.000 1.873 118 A HA -0.222 4.085 4.320 -0.022 0.000 0.215 118 A C 2.088 179.668 177.584 -0.007 0.000 1.186 118 A CA 1.653 53.664 52.037 -0.044 0.000 0.616 118 A CB -0.388 18.574 19.000 -0.064 0.000 0.823 118 A HN 0.147 nan 8.150 nan 0.000 0.442 119 E N 0.415 120.607 120.200 -0.012 0.000 2.118 119 E HA -0.142 4.195 4.350 -0.022 0.000 0.195 119 E C 1.724 178.398 176.600 0.123 0.000 0.992 119 E CA 1.227 57.677 56.400 0.082 0.000 0.804 119 E CB -0.526 29.297 29.700 0.204 0.000 0.741 119 E HN 0.583 nan 8.360 nan 0.000 0.458 120 L N 0.148 121.429 121.223 0.098 0.000 2.261 120 L HA -0.155 4.172 4.340 -0.022 0.000 0.216 120 L C 2.112 179.050 176.870 0.114 0.000 1.114 120 L CA 1.303 56.210 54.840 0.112 0.000 0.777 120 L CB -0.287 41.811 42.059 0.065 0.000 0.910 120 L HN 0.113 nan 8.230 nan 0.000 0.440 121 K N -0.750 119.716 120.400 0.109 0.000 2.432 121 K HA -0.045 4.262 4.320 -0.022 0.000 0.196 121 K C 1.699 178.438 176.600 0.231 0.000 1.038 121 K CA 1.351 57.732 56.287 0.156 0.000 0.986 121 K CB -0.034 32.592 32.500 0.210 0.000 0.782 121 K HN 0.379 nan 8.250 nan 0.000 0.485 122 T N -2.548 112.118 114.554 0.186 0.000 3.069 122 T HA 0.059 4.395 4.350 -0.022 0.000 0.252 122 T C -0.159 174.669 174.700 0.212 0.000 1.053 122 T CA -0.415 61.796 62.100 0.185 0.000 0.964 122 T CB -0.158 68.785 68.868 0.125 0.000 1.005 122 T HN 0.087 nan 8.240 nan 0.000 0.532 123 Y N 0.878 121.216 120.300 0.064 0.000 2.545 123 Y HA 0.646 5.183 4.550 -0.023 0.000 0.348 123 Y C -0.815 175.097 175.900 0.020 0.000 1.002 123 Y CA -0.951 57.169 58.100 0.034 0.000 1.039 123 Y CB 2.360 40.825 38.460 0.009 0.000 1.271 123 Y HN 0.147 nan 8.280 nan 0.000 0.467 124 S N 4.448 119.522 115.700 -1.043 0.000 2.558 124 S HA 0.358 4.815 4.470 -0.022 0.000 0.277 124 S C -2.692 171.359 174.600 -0.916 0.000 1.143 124 S CA -1.142 56.652 58.200 -0.677 0.000 0.865 124 S CB 1.670 64.694 63.200 -0.293 0.000 1.102 124 S HN 0.445 nan 8.310 nan 0.000 0.454 125 P HA -0.021 nan 4.420 nan 0.000 0.220 125 P C 0.477 177.658 177.300 -0.199 0.000 1.148 125 P CA 0.921 63.879 63.100 -0.238 0.000 0.803 125 P CB 0.061 31.725 31.700 -0.060 0.000 0.782 126 D N -0.509 119.778 120.400 -0.187 0.000 2.310 126 D HA -0.085 4.542 4.640 -0.022 0.000 0.212 126 D C 1.632 177.861 176.300 -0.118 0.000 0.965 126 D CA 0.935 54.861 54.000 -0.122 0.000 0.879 126 D CB -0.202 40.540 40.800 -0.095 0.000 0.921 126 D HN 0.380 nan 8.370 nan 0.000 0.510 127 I N -3.121 117.342 120.570 -0.178 0.000 3.976 127 I HA 0.080 4.237 4.170 -0.022 0.000 0.337 127 I C 1.599 177.666 176.117 -0.084 0.000 1.359 127 I CA -0.126 61.103 61.300 -0.117 0.000 1.098 127 I CB 0.297 38.232 38.000 -0.109 0.000 1.027 127 I HN -0.315 nan 8.210 nan 0.000 0.394 128 V N 2.120 121.981 119.914 -0.089 0.000 2.252 128 V HA -0.281 3.826 4.120 -0.022 0.000 0.249 128 V C 2.582 178.673 176.094 -0.006 0.000 1.056 128 V CA 2.465 64.756 62.300 -0.016 0.000 1.022 128 V CB -0.738 31.087 31.823 0.004 0.000 0.641 128 V HN 0.461 nan 8.190 nan 0.000 0.445 129 E N 0.191 120.382 120.200 -0.015 0.000 2.085 129 E HA -0.198 4.139 4.350 -0.022 0.000 0.194 129 E C 1.959 178.557 176.600 -0.002 0.000 0.994 129 E CA 1.458 57.853 56.400 -0.008 0.000 0.801 129 E CB -0.430 29.263 29.700 -0.011 0.000 0.743 129 E HN 0.619 nan 8.360 nan 0.000 0.453 130 D N 0.100 120.496 120.400 -0.006 0.000 2.117 130 D HA -0.123 4.504 4.640 -0.022 0.000 0.197 130 D C 2.015 178.321 176.300 0.010 0.000 0.987 130 D CA 0.785 54.785 54.000 -0.000 0.000 0.829 130 D CB -0.160 40.638 40.800 -0.004 0.000 0.961 130 D HN 0.201 nan 8.370 nan 0.000 0.460 131 L N 0.623 121.857 121.223 0.018 0.000 2.083 131 L HA -0.182 4.145 4.340 -0.022 0.000 0.209 131 L C 2.534 179.425 176.870 0.035 0.000 1.083 131 L CA 1.014 55.876 54.840 0.037 0.000 0.752 131 L CB -0.369 41.725 42.059 0.058 0.000 0.899 131 L HN -0.004 nan 8.230 nan 0.000 0.433 132 Q N -0.418 119.396 119.800 0.023 0.000 2.119 132 Q HA -0.224 4.103 4.340 -0.022 0.000 0.201 132 Q C 2.206 178.222 176.000 0.026 0.000 0.972 132 Q CA 1.251 57.065 55.803 0.019 0.000 0.847 132 Q CB -0.181 28.559 28.738 0.003 0.000 0.903 132 Q HN 0.347 nan 8.270 nan 0.000 0.433 133 L N 0.987 122.224 121.223 0.023 0.000 2.072 133 L HA -0.135 4.192 4.340 -0.022 0.000 0.205 133 L C 2.184 179.077 176.870 0.038 0.000 1.079 133 L CA 1.829 56.686 54.840 0.028 0.000 0.752 133 L CB -0.416 41.654 42.059 0.018 0.000 0.906 133 L HN 0.175 nan 8.230 nan 0.000 0.436 134 E N -0.592 119.627 120.200 0.032 0.000 2.058 134 E HA -0.263 4.074 4.350 -0.022 0.000 0.194 134 E C 1.773 178.414 176.600 0.069 0.000 0.997 134 E CA 1.499 57.921 56.400 0.036 0.000 0.801 134 E CB -0.043 29.668 29.700 0.019 0.000 0.746 134 E HN 0.560 nan 8.360 nan 0.000 0.450 135 N N 0.897 119.639 118.700 0.070 0.000 2.120 135 N HA -0.182 4.545 4.740 -0.022 0.000 0.188 135 N C 1.662 177.232 175.510 0.100 0.000 1.024 135 N CA 1.208 54.312 53.050 0.090 0.000 0.852 135 N CB -0.340 38.196 38.487 0.081 0.000 1.003 135 N HN 0.231 nan 8.380 nan 0.000 0.424 136 K N 1.084 121.532 120.400 0.080 0.000 2.057 136 K HA -0.042 4.265 4.320 -0.022 0.000 0.207 136 K C 1.992 178.655 176.600 0.104 0.000 1.049 136 K CA 0.807 57.142 56.287 0.079 0.000 0.931 136 K CB -0.125 32.409 32.500 0.057 0.000 0.714 136 K HN 0.079 nan 8.250 nan 0.000 0.440 137 L N 0.914 122.203 121.223 0.111 0.000 2.046 137 L HA -0.164 4.163 4.340 -0.022 0.000 0.208 137 L C 2.703 179.702 176.870 0.216 0.000 1.077 137 L CA 1.870 56.799 54.840 0.148 0.000 0.747 137 L CB -0.802 41.335 42.059 0.131 0.000 0.896 137 L HN 0.469 nan 8.230 nan 0.000 0.432 138 T N -4.772 109.907 114.554 0.208 0.000 2.867 138 T HA -0.107 4.230 4.350 -0.022 0.000 0.268 138 T C 1.971 176.842 174.700 0.284 0.000 1.057 138 T CA 1.341 63.602 62.100 0.270 0.000 1.136 138 T CB -0.254 68.748 68.868 0.224 0.000 0.874 138 T HN 0.138 nan 8.240 nan 0.000 0.466 139 S N 1.265 117.095 115.700 0.217 0.000 2.406 139 S HA -0.023 4.434 4.470 -0.022 0.000 0.228 139 S C 2.008 176.718 174.600 0.182 0.000 1.020 139 S CA 1.062 59.385 58.200 0.206 0.000 0.965 139 S CB -0.300 62.994 63.200 0.158 0.000 0.798 139 S HN 0.767 nan 8.310 nan 0.000 0.488 140 E N 0.172 120.469 120.200 0.162 0.000 2.077 140 E HA -0.223 4.114 4.350 -0.022 0.000 0.193 140 E C 1.867 178.529 176.600 0.102 0.000 0.989 140 E CA 1.076 57.542 56.400 0.110 0.000 0.800 140 E CB -0.269 29.489 29.700 0.097 0.000 0.746 140 E HN 0.633 nan 8.360 nan 0.000 0.452 141 Y N 1.462 121.803 120.300 0.068 0.000 2.114 141 Y HA -0.217 4.320 4.550 -0.023 0.000 0.284 141 Y C 2.366 178.302 175.900 0.059 0.000 1.143 141 Y CA 2.397 60.520 58.100 0.038 0.000 1.135 141 Y CB -0.705 37.786 38.460 0.053 0.000 0.980 141 Y HN 0.007 nan 8.280 nan 0.000 0.499 142 T N 0.640 115.241 114.554 0.078 0.000 2.720 142 T HA -0.236 4.101 4.350 -0.022 0.000 0.268 142 T C 1.878 176.533 174.700 -0.075 0.000 1.037 142 T CA 1.928 64.021 62.100 -0.013 0.000 1.144 142 T CB -0.304 68.644 68.868 0.133 0.000 0.864 142 T HN 0.290 nan 8.240 nan 0.000 0.444 143 K N 0.297 120.693 120.400 -0.007 0.000 2.097 143 K HA -0.033 4.274 4.320 -0.022 0.000 0.205 143 K C 2.227 178.775 176.600 -0.087 0.000 1.050 143 K CA 0.751 57.027 56.287 -0.018 0.000 0.938 143 K CB -0.249 32.288 32.500 0.061 0.000 0.718 143 K HN 0.149 nan 8.250 nan 0.000 0.442 144 L N 0.823 121.956 121.223 -0.149 0.000 1.994 144 L HA -0.151 4.176 4.340 -0.022 0.000 0.208 144 L C 1.954 178.748 176.870 -0.127 0.000 1.071 144 L CA 1.543 56.246 54.840 -0.229 0.000 0.745 144 L CB -0.544 41.265 42.059 -0.416 0.000 0.892 144 L HN -0.032 nan 8.230 nan 0.000 0.431 145 V N 0.232 120.043 119.914 -0.172 0.000 2.407 145 V HA -0.277 3.830 4.120 -0.022 0.000 0.248 145 V C 2.740 178.733 176.094 -0.169 0.000 1.055 145 V CA 1.607 63.838 62.300 -0.116 0.000 1.049 145 V CB -1.366 30.314 31.823 -0.239 0.000 0.662 145 V HN 0.618 nan 8.190 nan 0.000 0.455 146 A N 0.428 123.166 122.820 -0.137 0.000 2.121 146 A HA -0.116 4.191 4.320 -0.022 0.000 0.218 146 A C 2.367 179.880 177.584 -0.117 0.000 1.154 146 A CA 1.523 53.489 52.037 -0.118 0.000 0.679 146 A CB -0.496 18.447 19.000 -0.095 0.000 0.795 146 A HN 0.685 nan 8.150 nan 0.000 0.458 147 S N -0.182 115.462 115.700 -0.094 0.000 2.607 147 S HA 0.417 4.874 4.470 -0.022 0.000 0.224 147 S C 0.986 175.549 174.600 -0.060 0.000 0.969 147 S CA 0.327 58.496 58.200 -0.050 0.000 0.927 147 S CB -0.732 62.458 63.200 -0.018 0.000 0.772 147 S HN 0.937 nan 8.310 nan 0.000 0.533 148 A N 1.837 124.504 122.820 -0.255 0.000 2.580 148 A HA 0.248 4.555 4.320 -0.022 0.000 0.244 148 A C 0.412 177.882 177.584 -0.189 0.000 1.045 148 A CA 0.191 51.953 52.037 -0.458 0.000 0.761 148 A CB -0.085 18.306 19.000 -1.014 0.000 0.962 148 A HN 0.557 nan 8.150 nan 0.000 0.512 149 K N 3.347 123.715 120.400 -0.052 0.000 3.029 149 K HA 0.301 4.608 4.320 -0.022 0.000 0.169 149 K C -1.206 175.435 176.600 0.069 0.000 1.090 149 K CA 0.034 56.330 56.287 0.015 0.000 0.883 149 K CB 0.832 33.364 32.500 0.054 0.000 1.080 149 K HN 0.707 nan 8.250 nan 0.000 0.613 150 I N 1.980 122.563 120.570 0.022 0.000 2.379 150 I HA 0.122 4.279 4.170 -0.022 0.000 0.290 150 I C 0.068 176.268 176.117 0.139 0.000 1.063 150 I CA -0.612 60.735 61.300 0.077 0.000 1.351 150 I CB 0.097 38.087 38.000 -0.017 0.000 1.410 150 I HN 0.246 nan 8.210 nan 0.000 0.505 151 F N 8.500 128.481 119.950 0.051 0.000 2.466 151 F HA 0.307 4.821 4.527 -0.022 0.000 0.363 151 F C -0.669 175.193 175.800 0.103 0.000 1.109 151 F CA -0.075 57.953 58.000 0.047 0.000 1.161 151 F CB 0.073 39.085 39.000 0.019 0.000 1.117 151 F HN 0.247 nan 8.300 nan 0.000 0.539 152 F N 5.437 125.063 119.950 -0.540 0.000 2.574 152 F HA 0.323 4.839 4.527 -0.017 0.000 0.313 152 F C -0.240 175.158 175.800 -0.670 0.000 1.130 152 F CA -0.830 56.870 58.000 -0.500 0.000 0.936 152 F CB 0.988 39.750 39.000 -0.396 0.000 1.219 152 F HN 0.428 nan 8.300 nan 0.000 0.445 153 E N 4.168 123.656 120.200 -1.188 0.000 2.228 153 E HA -0.223 4.114 4.350 -0.022 0.000 0.213 153 E C 0.993 177.235 176.600 -0.597 0.000 1.282 153 E CA 1.440 57.301 56.400 -0.898 0.000 0.707 153 E CB -1.365 27.717 29.700 -1.030 0.000 1.150 153 E HN 1.319 nan 8.360 nan 0.000 0.362 154 G N -0.143 108.243 108.800 -0.690 0.000 2.234 154 G HA2 -0.324 3.623 3.960 -0.022 0.000 0.235 154 G HA3 -0.324 3.623 3.960 -0.022 0.000 0.235 154 G C 0.096 174.683 174.900 -0.521 0.000 0.997 154 G CA 0.822 45.634 45.100 -0.480 0.000 0.623 154 G HN 0.625 nan 8.290 nan 0.000 0.514 155 E N -0.348 119.409 120.200 -0.740 0.000 2.437 155 E HA 0.553 4.890 4.350 -0.022 0.000 0.280 155 E C -1.074 175.378 176.600 -0.246 0.000 1.044 155 E CA -1.079 55.133 56.400 -0.313 0.000 0.826 155 E CB 0.738 30.389 29.700 -0.082 0.000 1.358 155 E HN 0.230 nan 8.360 nan 0.000 0.459 156 E N 1.159 121.400 120.200 0.068 0.000 2.360 156 E HA 0.235 4.572 4.350 -0.022 0.000 0.269 156 E C -0.445 176.170 176.600 0.024 0.000 1.022 156 E CA -0.298 56.162 56.400 0.101 0.000 0.887 156 E CB 0.758 30.543 29.700 0.141 0.000 0.990 156 E HN 0.213 nan 8.360 nan 0.000 0.426 157 R N 1.369 121.874 120.500 0.007 0.000 2.750 157 R HA 0.344 4.671 4.340 -0.022 0.000 0.281 157 R C 0.028 176.289 176.300 -0.066 0.000 0.972 157 R CA -0.695 55.400 56.100 -0.008 0.000 0.912 157 R CB 1.432 31.739 30.300 0.012 0.000 1.187 157 R HN 0.652 nan 8.270 nan 0.000 0.464 158 T N -1.864 112.643 114.554 -0.078 0.000 2.824 158 T HA 0.306 4.643 4.350 -0.022 0.000 0.277 158 T C 1.791 176.383 174.700 -0.180 0.000 0.975 158 T CA -0.788 61.220 62.100 -0.154 0.000 0.966 158 T CB 0.673 69.472 68.868 -0.115 0.000 1.054 158 T HN 0.443 nan 8.240 nan 0.000 0.533 159 L N 0.651 121.716 121.223 -0.263 0.000 2.012 159 L HA -0.078 4.249 4.340 -0.022 0.000 0.210 159 L C 3.223 180.029 176.870 -0.105 0.000 1.073 159 L CA 1.797 56.505 54.840 -0.222 0.000 0.748 159 L CB -1.075 40.843 42.059 -0.235 0.000 0.891 159 L HN 0.943 nan 8.230 nan 0.000 0.431 160 A N -0.565 122.214 122.820 -0.067 0.000 1.933 160 A HA -0.249 4.058 4.320 -0.022 0.000 0.218 160 A C 2.155 179.739 177.584 -0.000 0.000 1.175 160 A CA 1.494 53.521 52.037 -0.016 0.000 0.628 160 A CB -0.496 18.504 19.000 0.000 0.000 0.814 160 A HN 0.515 nan 8.150 nan 0.000 0.444 161 Q N -0.625 119.175 119.800 -0.001 0.000 2.500 161 Q HA 0.039 4.366 4.340 -0.022 0.000 0.213 161 Q C 1.503 177.585 176.000 0.136 0.000 0.974 161 Q CA 0.565 56.399 55.803 0.051 0.000 0.918 161 Q CB -0.252 28.517 28.738 0.053 0.000 0.980 161 Q HN 0.675 nan 8.270 nan 0.000 0.505 162 L N -0.142 121.130 121.223 0.081 0.000 2.492 162 L HA -0.103 4.224 4.340 -0.022 0.000 0.223 162 L C 2.236 179.196 176.870 0.150 0.000 1.132 162 L CA 0.155 55.079 54.840 0.140 0.000 0.850 162 L CB -0.038 41.949 42.059 -0.121 0.000 0.966 162 L HN 0.187 nan 8.230 nan 0.000 0.454 163 Q N 1.074 120.907 119.800 0.056 0.000 2.077 163 Q HA -0.190 4.137 4.340 -0.022 0.000 0.206 163 Q C -0.612 175.372 176.000 -0.026 0.000 0.989 163 Q CA 2.215 58.033 55.803 0.025 0.000 0.853 163 Q CB -1.120 27.628 28.738 0.016 0.000 0.907 163 Q HN 0.243 nan 8.270 nan 0.000 0.418 164 P HA -0.124 nan 4.420 nan 0.000 0.216 164 P C 0.560 177.673 177.300 -0.312 0.000 1.150 164 P CA 1.243 64.159 63.100 -0.307 0.000 0.837 164 P CB -0.132 31.242 31.700 -0.544 0.000 0.786 165 F N -1.376 118.609 119.950 0.058 0.000 2.206 165 F HA -0.089 4.424 4.527 -0.024 0.000 0.298 165 F C 2.268 178.093 175.800 0.043 0.000 1.090 165 F CA 0.794 58.848 58.000 0.091 0.000 1.323 165 F CB -1.666 37.462 39.000 0.214 0.000 1.028 165 F HN -0.296 nan 8.300 nan 0.000 0.492 166 V N -0.049 119.963 119.914 0.164 0.000 2.720 166 V HA -0.229 3.878 4.120 -0.022 0.000 0.256 166 V C 1.474 177.637 176.094 0.115 0.000 1.082 166 V CA 1.757 64.123 62.300 0.110 0.000 1.101 166 V CB -0.605 31.273 31.823 0.093 0.000 0.693 166 V HN 0.374 nan 8.190 nan 0.000 0.479 167 E N -0.570 119.695 120.200 0.108 0.000 2.465 167 E HA 0.145 4.481 4.350 -0.022 0.000 0.195 167 E C 0.797 177.509 176.600 0.186 0.000 1.028 167 E CA -0.153 56.354 56.400 0.179 0.000 0.899 167 E CB 0.580 30.360 29.700 0.133 0.000 1.032 167 E HN 0.417 nan 8.360 nan 0.000 0.468 168 S N 2.205 117.943 115.700 0.063 0.000 2.572 168 S HA 0.047 4.504 4.470 -0.022 0.000 0.279 168 S C -1.343 173.146 174.600 -0.185 0.000 1.341 168 S CA -1.285 56.922 58.200 0.012 0.000 1.043 168 S CB 0.742 63.968 63.200 0.043 0.000 0.887 168 S HN -0.004 nan 8.310 nan 0.000 0.516 169 P HA -0.015 nan 4.420 nan 0.000 0.229 169 P C -0.026 177.107 177.300 -0.278 0.000 1.160 169 P CA 0.434 63.383 63.100 -0.252 0.000 0.777 169 P CB -0.162 31.603 31.700 0.109 0.000 0.814 170 D N 0.653 120.959 120.400 -0.157 0.000 2.374 170 D HA 0.024 4.651 4.640 -0.022 0.000 0.240 170 D C 1.338 177.549 176.300 -0.149 0.000 1.229 170 D CA -0.264 53.672 54.000 -0.107 0.000 0.895 170 D CB 0.310 41.087 40.800 -0.039 0.000 1.046 170 D HN -0.131 nan 8.370 nan 0.000 0.498 171 R N 3.043 123.446 120.500 -0.162 0.000 2.127 171 R HA -0.194 4.133 4.340 -0.022 0.000 0.238 171 R C 1.132 177.355 176.300 -0.129 0.000 1.134 171 R CA 1.637 57.656 56.100 -0.134 0.000 0.975 171 R CB 0.102 30.369 30.300 -0.054 0.000 0.865 171 R HN 0.464 nan 8.270 nan 0.000 0.447 172 D N -0.316 120.021 120.400 -0.105 0.000 2.144 172 D HA -0.192 4.435 4.640 -0.022 0.000 0.200 172 D C 1.857 178.101 176.300 -0.094 0.000 0.978 172 D CA 1.085 55.013 54.000 -0.120 0.000 0.833 172 D CB 0.064 40.822 40.800 -0.071 0.000 0.961 172 D HN 0.129 nan 8.370 nan 0.000 0.470 173 M N 0.251 119.830 119.600 -0.034 0.000 2.117 173 M HA -0.040 4.427 4.480 -0.022 0.000 0.262 173 M C 1.886 178.235 176.300 0.081 0.000 1.065 173 M CA 1.475 56.818 55.300 0.072 0.000 1.114 173 M CB -0.084 32.585 32.600 0.115 0.000 1.361 173 M HN -0.092 nan 8.290 nan 0.000 0.408 174 R N -0.213 120.275 120.500 -0.021 0.000 2.081 174 R HA -0.178 4.149 4.340 -0.022 0.000 0.235 174 R C 2.394 178.610 176.300 -0.141 0.000 1.131 174 R CA 1.810 57.895 56.100 -0.026 0.000 0.960 174 R CB -0.664 29.622 30.300 -0.023 0.000 0.856 174 R HN 0.471 nan 8.270 nan 0.000 0.436 175 K N 1.223 121.369 120.400 -0.425 0.000 2.002 175 K HA -0.160 4.146 4.320 -0.022 0.000 0.209 175 K C 2.174 178.611 176.600 -0.271 0.000 1.048 175 K CA 1.462 57.270 56.287 -0.798 0.000 0.930 175 K CB 0.014 31.851 32.500 -1.104 0.000 0.714 175 K HN 0.061 nan 8.250 nan 0.000 0.438 176 R N -0.126 120.314 120.500 -0.099 0.000 2.096 176 R HA -0.084 4.243 4.340 -0.022 0.000 0.235 176 R C 2.379 178.714 176.300 0.057 0.000 1.127 176 R CA 1.154 57.305 56.100 0.085 0.000 0.968 176 R CB -0.287 30.139 30.300 0.209 0.000 0.861 176 R HN 0.280 nan 8.270 nan 0.000 0.440 177 A N 0.497 123.280 122.820 -0.062 0.000 1.897 177 A HA -0.094 4.213 4.320 -0.022 0.000 0.215 177 A C 2.185 179.635 177.584 -0.223 0.000 1.181 177 A CA 1.437 53.180 52.037 -0.491 0.000 0.620 177 A CB -0.275 18.582 19.000 -0.238 0.000 0.821 177 A HN 0.191 nan 8.150 nan 0.000 0.443 178 S N -0.154 115.540 115.700 -0.010 0.000 2.383 178 S HA -0.140 4.317 4.470 -0.022 0.000 0.227 178 S C 1.802 176.615 174.600 0.354 0.000 1.026 178 S CA 1.444 59.768 58.200 0.207 0.000 0.981 178 S CB -0.267 63.084 63.200 0.252 0.000 0.818 178 S HN 0.702 nan 8.310 nan 0.000 0.472 179 E N 1.368 121.719 120.200 0.251 0.000 2.106 179 E HA -0.068 4.269 4.350 -0.022 0.000 0.192 179 E C 2.332 179.047 176.600 0.191 0.000 0.984 179 E CA 0.933 57.512 56.400 0.297 0.000 0.806 179 E CB -0.236 29.587 29.700 0.205 0.000 0.750 179 E HN 0.508 nan 8.360 nan 0.000 0.458 180 A N 1.540 124.385 122.820 0.041 0.000 1.933 180 A HA -0.210 4.097 4.320 -0.022 0.000 0.218 180 A C 2.096 179.672 177.584 -0.014 0.000 1.175 180 A CA 1.521 53.546 52.037 -0.021 0.000 0.628 180 A CB -0.428 18.428 19.000 -0.241 0.000 0.814 180 A HN 0.081 nan 8.150 nan 0.000 0.444 181 R N -1.505 118.948 120.500 -0.078 0.000 2.070 181 R HA -0.128 4.199 4.340 -0.022 0.000 0.233 181 R C 1.523 177.782 176.300 -0.068 0.000 1.137 181 R CA 2.002 58.008 56.100 -0.157 0.000 0.945 181 R CB -0.377 29.728 30.300 -0.324 0.000 0.845 181 R HN 0.457 nan 8.270 nan 0.000 0.430 182 F N -0.181 119.929 119.950 0.268 0.000 2.710 182 F HA 0.045 4.556 4.527 -0.027 0.000 0.298 182 F C 2.248 178.096 175.800 0.079 0.000 1.137 182 F CA 0.801 58.950 58.000 0.248 0.000 1.444 182 F CB -0.106 39.038 39.000 0.239 0.000 1.111 182 F HN 0.015 nan 8.300 nan 0.000 0.580 183 T N 0.008 114.687 114.554 0.208 0.000 2.904 183 T HA -0.169 4.168 4.350 -0.022 0.000 0.267 183 T C 1.804 176.529 174.700 0.042 0.000 1.059 183 T CA 0.926 63.081 62.100 0.092 0.000 1.137 183 T CB -0.453 68.475 68.868 0.100 0.000 0.879 183 T HN 0.265 nan 8.240 nan 0.000 0.467 184 F N 1.236 121.159 119.950 -0.047 0.000 2.075 184 F HA -0.051 4.461 4.527 -0.026 0.000 0.297 184 F C 1.633 177.374 175.800 -0.098 0.000 1.113 184 F CA 1.214 59.155 58.000 -0.097 0.000 1.218 184 F CB -0.536 38.344 39.000 -0.200 0.000 0.984 184 F HN 0.117 nan 8.300 nan 0.000 0.472 185 F N 0.474 120.385 119.950 -0.066 0.000 2.134 185 F HA -0.204 4.322 4.527 -0.002 0.000 0.299 185 F C 2.739 178.270 175.800 -0.449 0.000 1.097 185 F CA 1.778 59.635 58.000 -0.239 0.000 1.264 185 F CB -1.018 37.797 39.000 -0.308 0.000 1.001 185 F HN 0.062 nan 8.300 nan 0.000 0.479 186 Q N 1.110 120.583 119.800 -0.545 0.000 2.124 186 Q HA -0.206 4.121 4.340 -0.022 0.000 0.202 186 Q C 1.856 177.719 176.000 -0.229 0.000 0.977 186 Q CA 1.683 57.178 55.803 -0.514 0.000 0.850 186 Q CB -0.286 28.237 28.738 -0.359 0.000 0.901 186 Q HN 0.516 nan 8.270 nan 0.000 0.429 187 E N -0.832 119.203 120.200 -0.276 0.000 2.204 187 E HA -0.150 4.187 4.350 -0.022 0.000 0.194 187 E C 0.953 177.259 176.600 -0.490 0.000 0.989 187 E CA 0.630 56.811 56.400 -0.365 0.000 0.824 187 E CB 0.013 29.441 29.700 -0.454 0.000 0.756 187 E HN 0.474 nan 8.360 nan 0.000 0.477 188 H N -0.311 118.608 119.070 -0.252 0.000 2.528 188 H HA 0.117 4.659 4.556 -0.023 0.000 0.282 188 H C 1.302 176.616 175.328 -0.024 0.000 1.097 188 H CA 0.039 55.928 56.048 -0.265 0.000 1.121 188 H CB 0.472 29.890 29.762 -0.573 0.000 1.590 188 H HN 0.271 nan 8.280 nan 0.000 0.553 189 E N 1.744 122.030 120.200 0.144 0.000 2.097 189 E HA -0.199 4.138 4.350 -0.022 0.000 0.196 189 E C 1.314 178.055 176.600 0.236 0.000 1.000 189 E CA 1.343 57.905 56.400 0.271 0.000 0.804 189 E CB 0.311 30.145 29.700 0.222 0.000 0.740 189 E HN 0.536 nan 8.360 nan 0.000 0.454 190 E N -0.001 120.276 120.200 0.129 0.000 2.077 190 E HA -0.236 4.101 4.350 -0.022 0.000 0.193 190 E C 2.066 178.732 176.600 0.109 0.000 0.989 190 E CA 1.272 57.740 56.400 0.114 0.000 0.800 190 E CB -0.034 29.703 29.700 0.062 0.000 0.746 190 E HN 0.002 nan 8.360 nan 0.000 0.452 191 K N 0.644 121.063 120.400 0.032 0.000 2.057 191 K HA -0.120 4.187 4.320 -0.022 0.000 0.206 191 K C 1.625 178.233 176.600 0.013 0.000 1.050 191 K CA 1.220 57.478 56.287 -0.048 0.000 0.935 191 K CB -0.367 32.001 32.500 -0.220 0.000 0.715 191 K HN 0.001 nan 8.250 nan 0.000 0.439 192 F N 1.500 121.555 119.950 0.174 0.000 2.186 192 F HA -0.118 4.403 4.527 -0.010 0.000 0.299 192 F C 1.880 177.908 175.800 0.380 0.000 1.090 192 F CA 1.435 59.599 58.000 0.273 0.000 1.307 192 F CB -0.440 38.694 39.000 0.223 0.000 1.019 192 F HN 0.130 nan 8.300 nan 0.000 0.489 193 D N -0.175 120.497 120.400 0.452 0.000 2.097 193 D HA -0.163 4.464 4.640 -0.022 0.000 0.197 193 D C 2.194 178.713 176.300 0.366 0.000 0.984 193 D CA 1.237 55.486 54.000 0.415 0.000 0.826 193 D CB -0.308 40.677 40.800 0.308 0.000 0.973 193 D HN 0.215 nan 8.370 nan 0.000 0.460 194 E N 0.775 121.135 120.200 0.268 0.000 2.072 194 E HA -0.081 4.256 4.350 -0.022 0.000 0.191 194 E C 2.174 178.909 176.600 0.225 0.000 0.985 194 E CA 0.686 57.205 56.400 0.199 0.000 0.801 194 E CB -0.371 29.407 29.700 0.129 0.000 0.750 194 E HN 0.265 nan 8.360 nan 0.000 0.452 195 I N -0.178 120.569 120.570 0.295 0.000 2.226 195 I HA -0.272 3.885 4.170 -0.022 0.000 0.245 195 I C 2.059 178.416 176.117 0.400 0.000 1.100 195 I CA 1.302 62.808 61.300 0.342 0.000 1.374 195 I CB -0.339 37.921 38.000 0.433 0.000 1.057 195 I HN 0.209 nan 8.210 nan 0.000 0.413 196 Y N 1.468 121.984 120.300 0.360 0.000 2.200 196 Y HA -0.281 4.262 4.550 -0.012 0.000 0.290 196 Y C 2.147 178.078 175.900 0.052 0.000 1.137 196 Y CA 1.804 59.968 58.100 0.106 0.000 1.163 196 Y CB -0.417 38.088 38.460 0.075 0.000 0.988 196 Y HN 0.214 nan 8.280 nan 0.000 0.518 197 D N -0.997 119.487 120.400 0.140 0.000 2.123 197 D HA -0.197 4.430 4.640 -0.022 0.000 0.196 197 D C 2.004 178.275 176.300 -0.050 0.000 0.992 197 D CA 1.428 55.438 54.000 0.017 0.000 0.833 197 D CB 0.062 40.922 40.800 0.099 0.000 0.954 197 D HN 0.260 nan 8.370 nan 0.000 0.455 198 Q N -0.304 119.502 119.800 0.009 0.000 2.119 198 Q HA -0.055 4.272 4.340 -0.022 0.000 0.201 198 Q C 2.529 178.494 176.000 -0.059 0.000 0.972 198 Q CA 0.573 56.373 55.803 -0.004 0.000 0.847 198 Q CB -0.199 28.565 28.738 0.044 0.000 0.903 198 Q HN 0.438 nan 8.270 nan 0.000 0.433 199 L N -0.254 120.915 121.223 -0.091 0.000 2.056 199 L HA -0.157 4.170 4.340 -0.022 0.000 0.207 199 L C 2.400 179.109 176.870 -0.268 0.000 1.078 199 L CA 0.750 55.497 54.840 -0.156 0.000 0.749 199 L CB -0.434 41.540 42.059 -0.143 0.000 0.901 199 L HN 0.016 nan 8.230 nan 0.000 0.433 200 V N -0.036 119.638 119.914 -0.400 0.000 2.358 200 V HA -0.300 3.807 4.120 -0.022 0.000 0.246 200 V C 2.526 178.507 176.094 -0.188 0.000 1.047 200 V CA 1.823 63.904 62.300 -0.365 0.000 1.035 200 V CB -0.549 30.941 31.823 -0.555 0.000 0.658 200 V HN 0.444 nan 8.190 nan 0.000 0.452 201 K N -0.053 120.257 120.400 -0.150 0.000 2.002 201 K HA -0.176 4.131 4.320 -0.022 0.000 0.209 201 K C 2.218 178.779 176.600 -0.065 0.000 1.048 201 K CA 1.864 58.102 56.287 -0.082 0.000 0.930 201 K CB -0.346 32.121 32.500 -0.054 0.000 0.714 201 K HN 0.283 nan 8.250 nan 0.000 0.438 202 V N 1.311 121.180 119.914 -0.075 0.000 2.427 202 V HA -0.172 3.935 4.120 -0.022 0.000 0.248 202 V C 2.192 178.239 176.094 -0.079 0.000 1.051 202 V CA 1.533 63.799 62.300 -0.057 0.000 1.048 202 V CB -0.331 31.465 31.823 -0.045 0.000 0.666 202 V HN 0.347 nan 8.190 nan 0.000 0.456 203 R N -0.684 119.707 120.500 -0.181 0.000 2.092 203 R HA -0.110 4.217 4.340 -0.022 0.000 0.231 203 R C 2.297 178.557 176.300 -0.067 0.000 1.119 203 R CA 1.943 57.845 56.100 -0.330 0.000 0.970 203 R CB -0.633 29.077 30.300 -0.983 0.000 0.864 203 R HN 0.501 nan 8.270 nan 0.000 0.440 204 T N 0.693 115.237 114.554 -0.016 0.000 2.777 204 T HA -0.107 4.230 4.350 -0.022 0.000 0.266 204 T C 1.910 176.663 174.700 0.088 0.000 1.040 204 T CA 1.341 63.498 62.100 0.095 0.000 1.141 204 T CB -0.193 68.708 68.868 0.056 0.000 0.868 204 T HN 0.363 nan 8.240 nan 0.000 0.444 205 A N 1.162 124.007 122.820 0.041 0.000 1.902 205 A HA -0.018 4.289 4.320 -0.022 0.000 0.217 205 A C 2.277 179.897 177.584 0.059 0.000 1.181 205 A CA 1.189 53.249 52.037 0.038 0.000 0.623 205 A CB -0.787 18.221 19.000 0.012 0.000 0.818 205 A HN 0.512 nan 8.150 nan 0.000 0.443 206 I N -0.254 120.359 120.570 0.071 0.000 2.179 206 I HA -0.306 3.851 4.170 -0.022 0.000 0.242 206 I C 2.996 179.210 176.117 0.161 0.000 1.088 206 I CA 1.116 62.473 61.300 0.095 0.000 1.357 206 I CB -0.361 37.704 38.000 0.107 0.000 1.051 206 I HN 0.371 nan 8.210 nan 0.000 0.409 207 A N 0.239 123.198 122.820 0.231 0.000 1.877 207 A HA -0.261 4.046 4.320 -0.022 0.000 0.216 207 A C 2.247 180.006 177.584 0.291 0.000 1.186 207 A CA 1.642 53.869 52.037 0.316 0.000 0.620 207 A CB -0.636 18.526 19.000 0.270 0.000 0.822 207 A HN 0.504 nan 8.150 nan 0.000 0.443 208 Q N -0.523 119.379 119.800 0.170 0.000 2.167 208 Q HA -0.111 4.216 4.340 -0.022 0.000 0.202 208 Q C 1.959 177.988 176.000 0.048 0.000 0.970 208 Q CA 1.330 57.193 55.803 0.101 0.000 0.855 208 Q CB -0.169 28.611 28.738 0.070 0.000 0.911 208 Q HN 0.632 nan 8.270 nan 0.000 0.438 209 K N 0.602 121.030 120.400 0.047 0.000 2.148 209 K HA -0.063 4.244 4.320 -0.022 0.000 0.204 209 K C 1.714 178.302 176.600 -0.021 0.000 1.050 209 K CA 0.798 57.088 56.287 0.004 0.000 0.942 209 K CB 0.061 32.559 32.500 -0.002 0.000 0.724 209 K HN 0.191 nan 8.250 nan 0.000 0.446 210 L N -0.389 120.841 121.223 0.013 0.000 2.599 210 L HA 0.080 4.407 4.340 -0.022 0.000 0.230 210 L C 1.041 177.745 176.870 -0.277 0.000 1.141 210 L CA 0.371 55.173 54.840 -0.063 0.000 0.877 210 L CB 0.098 42.219 42.059 0.105 0.000 1.009 210 L HN 0.447 nan 8.230 nan 0.000 0.447 211 G N -0.742 107.937 108.800 -0.202 0.000 2.159 211 G HA2 -0.263 3.684 3.960 -0.022 0.000 0.227 211 G HA3 -0.263 3.684 3.960 -0.022 0.000 0.227 211 G C 0.044 174.751 174.900 -0.321 0.000 0.986 211 G CA -0.547 44.387 45.100 -0.277 0.000 0.651 211 G HN 0.127 nan 8.290 nan 0.000 0.523 212 F N 0.304 120.238 119.950 -0.026 0.000 2.378 212 F HA 0.581 5.097 4.527 -0.018 0.000 0.325 212 F C 1.614 177.404 175.800 -0.016 0.000 1.097 212 F CA -0.238 57.742 58.000 -0.033 0.000 1.079 212 F CB 1.227 40.200 39.000 -0.046 0.000 1.240 212 F HN -0.030 nan 8.300 nan 0.000 0.519 213 K N 0.595 121.110 120.400 0.192 0.000 2.057 213 K HA -0.130 4.177 4.320 -0.022 0.000 0.206 213 K C -0.191 176.475 176.600 0.111 0.000 1.050 213 K CA 1.580 57.929 56.287 0.105 0.000 0.935 213 K CB 0.033 32.575 32.500 0.070 0.000 0.715 213 K HN 0.892 nan 8.250 nan 0.000 0.439 214 N N -3.120 115.659 118.700 0.131 0.000 3.277 214 N HA -0.010 4.717 4.740 -0.022 0.000 0.278 214 N C -0.127 175.458 175.510 0.125 0.000 1.544 214 N CA -0.737 52.397 53.050 0.139 0.000 0.869 214 N CB -0.383 38.179 38.487 0.126 0.000 1.584 214 N HN -0.153 nan 8.380 nan 0.000 0.564 215 F N 0.587 120.545 119.950 0.013 0.000 2.451 215 F HA 0.085 4.596 4.527 -0.027 0.000 0.299 215 F C 1.440 177.145 175.800 -0.158 0.000 1.101 215 F CA 0.660 58.590 58.000 -0.117 0.000 1.436 215 F CB -0.010 38.855 39.000 -0.223 0.000 1.074 215 F HN 0.307 nan 8.300 nan 0.000 0.553 216 V N 0.385 120.244 119.914 -0.092 0.000 2.231 216 V HA -0.387 3.720 4.120 -0.022 0.000 0.250 216 V C 2.448 178.215 176.094 -0.544 0.000 1.058 216 V CA 2.495 64.649 62.300 -0.243 0.000 1.022 216 V CB -0.837 30.936 31.823 -0.083 0.000 0.640 216 V HN 0.383 nan 8.190 nan 0.000 0.445 217 E N -0.500 119.380 120.200 -0.533 0.000 2.110 217 E HA -0.252 4.085 4.350 -0.022 0.000 0.193 217 E C 2.135 178.189 176.600 -0.911 0.000 0.988 217 E CA 1.392 57.416 56.400 -0.627 0.000 0.804 217 E CB -0.114 29.337 29.700 -0.415 0.000 0.745 217 E HN 0.437 nan 8.360 nan 0.000 0.458 218 L N 0.276 120.707 121.223 -1.320 0.000 2.056 218 L HA -0.015 4.312 4.340 -0.022 0.000 0.207 218 L C 2.165 178.495 176.870 -0.901 0.000 1.078 218 L CA 2.322 56.414 54.840 -1.247 0.000 0.749 218 L CB -0.968 40.465 42.059 -1.043 0.000 0.901 218 L HN 0.140 nan 8.230 nan 0.000 0.433 219 G N -1.603 106.462 108.800 -1.225 0.000 2.442 219 G HA2 -0.331 3.616 3.960 -0.022 0.000 0.219 219 G HA3 -0.331 3.616 3.960 -0.022 0.000 0.219 219 G C 1.368 176.053 174.900 -0.358 0.000 1.141 219 G CA 1.100 45.735 45.100 -0.775 0.000 0.763 219 G HN 0.474 nan 8.290 nan 0.000 0.554 220 Y N 1.122 121.072 120.300 -0.583 0.000 2.242 220 Y HA 0.134 4.671 4.550 -0.023 0.000 0.291 220 Y C 3.072 178.773 175.900 -0.332 0.000 1.137 220 Y CA 0.534 58.374 58.100 -0.432 0.000 1.181 220 Y CB -0.420 37.768 38.460 -0.452 0.000 0.989 220 Y HN 0.262 nan 8.280 nan 0.000 0.527 221 A N 0.130 122.839 122.820 -0.186 0.000 1.930 221 A HA -0.174 4.133 4.320 -0.022 0.000 0.217 221 A C 2.253 179.772 177.584 -0.108 0.000 1.175 221 A CA 1.406 53.360 52.037 -0.140 0.000 0.627 221 A CB -0.506 18.416 19.000 -0.130 0.000 0.815 221 A HN 0.379 nan 8.150 nan 0.000 0.443 222 R N -0.706 119.718 120.500 -0.128 0.000 2.152 222 R HA 0.010 4.337 4.340 -0.022 0.000 0.232 222 R C 1.267 177.537 176.300 -0.050 0.000 1.117 222 R CA 1.116 57.184 56.100 -0.055 0.000 0.981 222 R CB -0.341 29.946 30.300 -0.022 0.000 0.870 222 R HN 0.485 nan 8.270 nan 0.000 0.451 223 L N -0.438 120.728 121.223 -0.096 0.000 2.592 223 L HA 0.200 4.527 4.340 -0.022 0.000 0.227 223 L C 0.956 177.759 176.870 -0.111 0.000 1.127 223 L CA 0.151 54.928 54.840 -0.106 0.000 0.884 223 L CB 0.327 42.296 42.059 -0.150 0.000 1.065 223 L HN 0.373 nan 8.230 nan 0.000 0.457 224 G N 1.143 109.882 108.800 -0.102 0.000 2.198 224 G HA2 -0.327 3.620 3.960 -0.022 0.000 0.260 224 G HA3 -0.327 3.620 3.960 -0.022 0.000 0.260 224 G C 0.250 175.076 174.900 -0.123 0.000 1.025 224 G CA -0.106 44.939 45.100 -0.092 0.000 0.769 224 G HN 0.417 nan 8.290 nan 0.000 0.507 225 R N 0.459 120.839 120.500 -0.200 0.000 2.291 225 R HA 0.390 4.717 4.340 -0.022 0.000 0.333 225 R C 1.664 177.827 176.300 -0.230 0.000 1.082 225 R CA 0.625 56.523 56.100 -0.336 0.000 0.948 225 R CB 0.303 30.244 30.300 -0.598 0.000 1.009 225 R HN 0.423 nan 8.270 nan 0.000 0.460 226 T N -2.721 111.748 114.554 -0.141 0.000 2.971 226 T HA -0.009 4.328 4.350 -0.022 0.000 0.252 226 T C 0.689 175.368 174.700 -0.034 0.000 1.022 226 T CA 0.068 62.124 62.100 -0.073 0.000 0.980 226 T CB 0.225 69.075 68.868 -0.030 0.000 1.044 226 T HN 0.531 nan 8.240 nan 0.000 0.501 227 D N 0.451 120.862 120.400 0.018 0.000 2.440 227 D HA 0.210 4.837 4.640 -0.022 0.000 0.216 227 D C 0.030 176.416 176.300 0.143 0.000 1.150 227 D CA -0.734 53.327 54.000 0.102 0.000 0.832 227 D CB -0.375 40.538 40.800 0.189 0.000 0.992 227 D HN 0.710 nan 8.370 nan 0.000 0.502 228 Y N -1.185 119.081 120.300 -0.056 0.000 2.592 228 Y HA 0.632 5.168 4.550 -0.023 0.000 0.334 228 Y C -1.520 174.343 175.900 -0.062 0.000 1.136 228 Y CA -1.554 56.423 58.100 -0.205 0.000 1.042 228 Y CB 0.572 38.780 38.460 -0.420 0.000 1.325 228 Y HN -0.098 nan 8.280 nan 0.000 0.457 229 N N 0.655 119.387 118.700 0.052 0.000 3.038 229 N HA 0.663 5.390 4.740 -0.022 0.000 0.307 229 N C 0.336 175.862 175.510 0.027 0.000 1.441 229 N CA -0.533 52.479 53.050 -0.063 0.000 0.772 229 N CB 0.983 39.358 38.487 -0.186 0.000 1.651 229 N HN 0.924 nan 8.380 nan 0.000 0.593 230 A N -0.330 122.291 122.820 -0.333 0.000 1.940 230 A HA -0.169 4.138 4.320 -0.022 0.000 0.219 230 A C 1.575 179.140 177.584 -0.031 0.000 1.176 230 A CA 1.739 53.690 52.037 -0.143 0.000 0.631 230 A CB -0.948 17.865 19.000 -0.312 0.000 0.814 230 A HN 0.743 nan 8.150 nan 0.000 0.446 231 E N -0.322 119.845 120.200 -0.056 0.000 2.051 231 E HA -0.143 4.194 4.350 -0.022 0.000 0.192 231 E C 2.036 178.668 176.600 0.054 0.000 0.991 231 E CA 1.559 57.952 56.400 -0.010 0.000 0.799 231 E CB -0.444 29.239 29.700 -0.028 0.000 0.748 231 E HN 0.691 nan 8.360 nan 0.000 0.449 232 M N -0.261 119.367 119.600 0.046 0.000 2.159 232 M HA -0.141 4.326 4.480 -0.022 0.000 0.263 232 M C 2.107 178.599 176.300 0.319 0.000 1.063 232 M CA 0.949 56.296 55.300 0.078 0.000 1.110 232 M CB -0.137 32.320 32.600 -0.239 0.000 1.374 232 M HN -0.004 nan 8.290 nan 0.000 0.411 233 V N 0.260 120.383 119.914 0.347 0.000 2.427 233 V HA -0.233 3.874 4.120 -0.022 0.000 0.248 233 V C 2.601 178.902 176.094 0.345 0.000 1.051 233 V CA 1.939 64.511 62.300 0.453 0.000 1.048 233 V CB -1.117 30.985 31.823 0.465 0.000 0.666 233 V HN 0.516 nan 8.190 nan 0.000 0.456 234 A N -0.228 122.703 122.820 0.185 0.000 1.933 234 A HA -0.260 4.047 4.320 -0.022 0.000 0.218 234 A C 2.339 180.024 177.584 0.167 0.000 1.175 234 A CA 2.131 54.241 52.037 0.122 0.000 0.628 234 A CB -0.461 18.562 19.000 0.038 0.000 0.814 234 A HN 0.531 nan 8.150 nan 0.000 0.444 235 K N -1.515 119.002 120.400 0.196 0.000 2.057 235 K HA -0.158 4.149 4.320 -0.022 0.000 0.207 235 K C 1.789 178.533 176.600 0.240 0.000 1.049 235 K CA 1.611 58.014 56.287 0.192 0.000 0.931 235 K CB -0.324 32.295 32.500 0.198 0.000 0.714 235 K HN 0.407 nan 8.250 nan 0.000 0.440 236 F N 1.911 121.973 119.950 0.185 0.000 2.134 236 F HA -0.115 4.392 4.527 -0.033 0.000 0.299 236 F C 2.055 177.923 175.800 0.114 0.000 1.097 236 F CA 1.381 59.468 58.000 0.145 0.000 1.264 236 F CB -0.050 39.026 39.000 0.125 0.000 1.001 236 F HN -0.054 nan 8.300 nan 0.000 0.479 237 R N 0.480 121.063 120.500 0.139 0.000 2.105 237 R HA -0.163 4.164 4.340 -0.022 0.000 0.239 237 R C 2.190 178.514 176.300 0.041 0.000 1.135 237 R CA 1.753 57.878 56.100 0.043 0.000 0.967 237 R CB -0.456 29.946 30.300 0.170 0.000 0.861 237 R HN 0.327 nan 8.270 nan 0.000 0.442 238 K N 0.683 121.118 120.400 0.057 0.000 2.147 238 K HA -0.166 4.140 4.320 -0.022 0.000 0.205 238 K C 2.180 178.754 176.600 -0.044 0.000 1.049 238 K CA 1.293 57.594 56.287 0.024 0.000 0.936 238 K CB -0.005 32.512 32.500 0.028 0.000 0.722 238 K HN 0.304 nan 8.250 nan 0.000 0.446 239 Q N 0.218 119.980 119.800 -0.063 0.000 2.123 239 Q HA -0.093 4.234 4.340 -0.022 0.000 0.199 239 Q C 2.131 178.079 176.000 -0.088 0.000 0.966 239 Q CA 1.033 56.811 55.803 -0.042 0.000 0.845 239 Q CB 0.063 28.816 28.738 0.024 0.000 0.907 239 Q HN 0.096 nan 8.270 nan 0.000 0.439 240 V N 1.212 120.993 119.914 -0.220 0.000 2.427 240 V HA -0.239 3.868 4.120 -0.022 0.000 0.248 240 V C 2.172 178.258 176.094 -0.012 0.000 1.051 240 V CA 1.849 64.049 62.300 -0.166 0.000 1.048 240 V CB -0.476 31.179 31.823 -0.279 0.000 0.666 240 V HN 0.393 nan 8.190 nan 0.000 0.456 241 E N 0.441 120.671 120.200 0.051 0.000 2.051 241 E HA -0.291 4.046 4.350 -0.022 0.000 0.192 241 E C 2.314 178.865 176.600 -0.082 0.000 0.991 241 E CA 1.740 58.161 56.400 0.036 0.000 0.799 241 E CB -0.043 29.635 29.700 -0.036 0.000 0.748 241 E HN 0.590 nan 8.360 nan 0.000 0.449 242 K N -0.547 119.754 120.400 -0.165 0.000 2.007 242 K HA -0.146 4.161 4.320 -0.022 0.000 0.206 242 K C 2.073 178.501 176.600 -0.286 0.000 1.047 242 K CA 1.439 57.553 56.287 -0.288 0.000 0.937 242 K CB -0.073 32.139 32.500 -0.479 0.000 0.718 242 K HN 0.256 nan 8.250 nan 0.000 0.438 243 H N -0.418 118.630 119.070 -0.037 0.000 2.497 243 H HA 0.101 4.642 4.556 -0.024 0.000 0.282 243 H C 1.949 177.259 175.328 -0.030 0.000 1.003 243 H CA 1.044 57.071 56.048 -0.034 0.000 1.307 243 H CB 0.422 30.162 29.762 -0.037 0.000 1.437 243 H HN 0.256 nan 8.280 nan 0.000 0.544 244 I N -0.573 120.040 120.570 0.071 0.000 3.300 244 I HA -0.077 4.080 4.170 -0.022 0.000 0.279 244 I C 2.295 178.430 176.117 0.030 0.000 1.172 244 I CA 0.188 61.516 61.300 0.046 0.000 1.431 244 I CB 0.155 38.180 38.000 0.041 0.000 1.240 244 I HN -0.113 nan 8.210 nan 0.000 0.453 245 V N 2.563 122.494 119.914 0.028 0.000 2.324 245 V HA -0.193 3.914 4.120 -0.022 0.000 0.250 245 V C -0.373 175.720 176.094 -0.002 0.000 1.060 245 V CA 2.438 64.751 62.300 0.022 0.000 1.042 245 V CB -1.739 30.090 31.823 0.010 0.000 0.650 245 V HN 0.285 nan 8.190 nan 0.000 0.450 246 P HA -0.104 nan 4.420 nan 0.000 0.217 246 P C 1.762 179.059 177.300 -0.005 0.000 1.150 246 P CA 1.460 64.551 63.100 -0.015 0.000 0.832 246 P CB -0.026 31.664 31.700 -0.017 0.000 0.787 247 I N -0.874 119.698 120.570 0.004 0.000 2.286 247 I HA -0.192 3.964 4.170 -0.022 0.000 0.245 247 I C 2.310 178.428 176.117 0.002 0.000 1.104 247 I CA 1.250 62.552 61.300 0.003 0.000 1.397 247 I CB -0.840 37.161 38.000 0.001 0.000 1.072 247 I HN -0.092 nan 8.210 nan 0.000 0.417 248 A N 0.713 123.536 122.820 0.006 0.000 1.902 248 A HA -0.153 4.154 4.320 -0.022 0.000 0.217 248 A C 2.450 180.033 177.584 -0.002 0.000 1.181 248 A CA 1.724 53.765 52.037 0.007 0.000 0.623 248 A CB -0.983 18.030 19.000 0.021 0.000 0.818 248 A HN 0.230 nan 8.150 nan 0.000 0.443 249 V N 0.191 120.100 119.914 -0.008 0.000 2.332 249 V HA -0.303 3.803 4.120 -0.022 0.000 0.248 249 V C 2.466 178.552 176.094 -0.013 0.000 1.055 249 V CA 2.452 64.741 62.300 -0.018 0.000 1.038 249 V CB -0.686 31.121 31.823 -0.027 0.000 0.651 249 V HN 0.564 nan 8.190 nan 0.000 0.450 250 K N -0.356 120.041 120.400 -0.006 0.000 2.097 250 K HA -0.093 4.214 4.320 -0.022 0.000 0.206 250 K C 2.101 178.709 176.600 0.013 0.000 1.049 250 K CA 1.233 57.522 56.287 0.002 0.000 0.933 250 K CB -0.272 32.232 32.500 0.006 0.000 0.717 250 K HN 0.359 nan 8.250 nan 0.000 0.442 251 L N 0.624 121.855 121.223 0.013 0.000 2.093 251 L HA -0.152 4.175 4.340 -0.022 0.000 0.208 251 L C 2.465 179.346 176.870 0.018 0.000 1.085 251 L CA 0.886 55.740 54.840 0.024 0.000 0.755 251 L CB -0.220 41.840 42.059 0.001 0.000 0.904 251 L HN 0.126 nan 8.230 nan 0.000 0.435 252 R N -0.058 120.442 120.500 0.000 0.000 2.090 252 R HA -0.154 4.173 4.340 -0.022 0.000 0.228 252 R C 2.077 178.371 176.300 -0.009 0.000 1.110 252 R CA 1.051 57.145 56.100 -0.011 0.000 0.973 252 R CB -0.427 29.857 30.300 -0.027 0.000 0.869 252 R HN 0.297 nan 8.270 nan 0.000 0.440 253 E N 1.127 121.323 120.200 -0.007 0.000 2.150 253 E HA -0.144 4.193 4.350 -0.022 0.000 0.193 253 E C 1.966 178.570 176.600 0.007 0.000 0.985 253 E CA 1.206 57.602 56.400 -0.006 0.000 0.814 253 E CB -0.117 29.578 29.700 -0.008 0.000 0.752 253 E HN 0.174 nan 8.360 nan 0.000 0.466 254 R N -0.023 120.490 120.500 0.021 0.000 2.092 254 R HA -0.121 4.206 4.340 -0.022 0.000 0.231 254 R C 2.458 178.779 176.300 0.036 0.000 1.119 254 R CA 1.635 57.758 56.100 0.038 0.000 0.970 254 R CB -0.204 30.140 30.300 0.073 0.000 0.864 254 R HN 0.335 nan 8.270 nan 0.000 0.440 255 Q N 0.360 120.178 119.800 0.030 0.000 2.079 255 Q HA -0.206 4.121 4.340 -0.022 0.000 0.200 255 Q C 2.230 178.233 176.000 0.005 0.000 0.974 255 Q CA 1.441 57.247 55.803 0.006 0.000 0.840 255 Q CB -0.090 28.641 28.738 -0.012 0.000 0.898 255 Q HN 0.255 nan 8.270 nan 0.000 0.430 256 R N 0.492 120.995 120.500 0.005 0.000 2.083 256 R HA -0.220 4.107 4.340 -0.022 0.000 0.237 256 R C 2.104 178.415 176.300 0.018 0.000 1.137 256 R CA 1.975 58.079 56.100 0.007 0.000 0.951 256 R CB -0.258 30.038 30.300 -0.007 0.000 0.851 256 R HN 0.383 nan 8.270 nan 0.000 0.434 257 E N 0.099 120.307 120.200 0.014 0.000 2.077 257 E HA -0.243 4.094 4.350 -0.022 0.000 0.193 257 E C 2.201 178.814 176.600 0.022 0.000 0.989 257 E CA 1.144 57.553 56.400 0.015 0.000 0.800 257 E CB -0.028 29.678 29.700 0.010 0.000 0.746 257 E HN 0.261 nan 8.360 nan 0.000 0.452 258 R N 0.705 121.218 120.500 0.022 0.000 2.073 258 R HA -0.133 4.194 4.340 -0.022 0.000 0.234 258 R C 2.520 178.849 176.300 0.049 0.000 1.134 258 R CA 1.880 57.997 56.100 0.028 0.000 0.952 258 R CB -0.400 29.911 30.300 0.019 0.000 0.850 258 R HN 0.403 nan 8.270 nan 0.000 0.433 259 I N -3.116 117.490 120.570 0.060 0.000 3.684 259 I HA 0.318 4.474 4.170 -0.022 0.000 0.304 259 I C 0.930 177.117 176.117 0.118 0.000 1.278 259 I CA 0.705 62.080 61.300 0.125 0.000 1.272 259 I CB 0.261 38.387 38.000 0.211 0.000 1.029 259 I HN 0.329 nan 8.210 nan 0.000 0.458 260 G N 2.154 110.997 108.800 0.072 0.000 2.153 260 G HA2 -0.253 3.694 3.960 -0.022 0.000 0.252 260 G HA3 -0.253 3.694 3.960 -0.022 0.000 0.252 260 G C 0.307 175.235 174.900 0.047 0.000 0.994 260 G CA 0.335 45.468 45.100 0.054 0.000 0.698 260 G HN 0.749 nan 8.290 nan 0.000 0.521 261 V N -2.450 117.492 119.914 0.047 0.000 2.785 261 V HA 0.677 4.784 4.120 -0.022 0.000 0.300 261 V C 1.496 177.599 176.094 0.014 0.000 1.062 261 V CA 0.505 62.824 62.300 0.032 0.000 1.029 261 V CB 1.785 33.624 31.823 0.027 0.000 1.024 261 V HN 0.334 nan 8.190 nan 0.000 0.477 262 E N 1.864 122.070 120.200 0.010 0.000 2.077 262 E HA -0.074 4.263 4.350 -0.022 0.000 0.193 262 E C 0.319 176.913 176.600 -0.011 0.000 0.989 262 E CA 1.151 57.553 56.400 0.003 0.000 0.800 262 E CB 0.238 29.942 29.700 0.007 0.000 0.746 262 E HN 0.780 nan 8.360 nan 0.000 0.452 263 K N 0.455 120.841 120.400 -0.023 0.000 2.482 263 K HA 0.281 4.588 4.320 -0.022 0.000 0.251 263 K C -1.437 175.115 176.600 -0.079 0.000 0.936 263 K CA -0.803 55.455 56.287 -0.047 0.000 0.791 263 K CB 2.130 34.601 32.500 -0.049 0.000 1.213 263 K HN -0.054 nan 8.250 nan 0.000 0.428 264 L N 4.106 125.278 121.223 -0.084 0.000 2.363 264 L HA 0.181 4.508 4.340 -0.022 0.000 0.286 264 L C -0.497 176.267 176.870 -0.176 0.000 1.106 264 L CA 0.419 55.194 54.840 -0.108 0.000 0.859 264 L CB -0.271 41.744 42.059 -0.073 0.000 1.223 264 L HN 0.435 nan 8.230 nan 0.000 0.446 265 K N 3.294 123.514 120.400 -0.300 0.000 2.127 265 K HA 0.137 4.444 4.320 -0.022 0.000 0.240 265 K C 0.817 177.205 176.600 -0.353 0.000 1.024 265 K CA -0.042 56.001 56.287 -0.406 0.000 0.918 265 K CB 0.542 32.545 32.500 -0.827 0.000 1.108 265 K HN 0.588 nan 8.250 nan 0.000 0.485 266 Y N -0.407 119.698 120.300 -0.325 0.000 2.256 266 Y HA -0.259 4.277 4.550 -0.024 0.000 0.288 266 Y C 1.532 177.447 175.900 0.024 0.000 1.155 266 Y CA 0.834 58.849 58.100 -0.141 0.000 1.203 266 Y CB -0.695 37.771 38.460 0.009 0.000 0.980 266 Y HN 0.624 nan 8.280 nan 0.000 0.530 267 Y N -0.787 119.149 120.300 -0.607 0.000 2.477 267 Y HA 0.296 4.834 4.550 -0.020 0.000 0.303 267 Y C 0.465 176.280 175.900 -0.141 0.000 1.202 267 Y CA -0.622 57.236 58.100 -0.402 0.000 1.282 267 Y CB -0.540 37.598 38.460 -0.537 0.000 1.071 267 Y HN 0.143 nan 8.280 nan 0.000 0.510 268 D N 0.376 120.713 120.400 -0.105 0.000 2.454 268 D HA -0.027 4.600 4.640 -0.022 0.000 0.214 268 D C 1.362 177.709 176.300 0.078 0.000 1.088 268 D CA 0.297 54.309 54.000 0.020 0.000 0.855 268 D CB 0.162 40.923 40.800 -0.065 0.000 1.025 268 D HN 0.535 nan 8.370 nan 0.000 0.502 269 E N 1.408 121.630 120.200 0.036 0.000 2.118 269 E HA -0.133 4.204 4.350 -0.022 0.000 0.195 269 E C 1.746 178.403 176.600 0.096 0.000 0.992 269 E CA 1.061 57.492 56.400 0.052 0.000 0.804 269 E CB 0.046 29.770 29.700 0.040 0.000 0.741 269 E HN 0.129 nan 8.360 nan 0.000 0.458 270 A N 0.601 123.505 122.820 0.139 0.000 2.208 270 A HA -0.002 4.305 4.320 -0.022 0.000 0.209 270 A C 0.470 178.147 177.584 0.155 0.000 1.161 270 A CA -0.075 52.049 52.037 0.144 0.000 0.782 270 A CB -0.118 18.975 19.000 0.155 0.000 0.816 270 A HN 0.163 nan 8.150 nan 0.000 0.477 271 F N 0.501 120.450 119.950 -0.002 0.000 2.334 271 F HA 0.417 4.929 4.527 -0.025 0.000 0.367 271 F C 0.815 176.567 175.800 -0.080 0.000 1.115 271 F CA -0.716 57.272 58.000 -0.020 0.000 1.116 271 F CB 1.275 40.283 39.000 0.013 0.000 1.230 271 F HN -0.114 nan 8.300 nan 0.000 0.484 272 V N 5.328 124.940 119.914 -0.503 0.000 2.825 272 V HA 0.052 4.159 4.120 -0.022 0.000 0.246 272 V C -0.151 175.318 176.094 -1.042 0.000 1.068 272 V CA 0.802 62.681 62.300 -0.702 0.000 1.088 272 V CB -0.609 30.757 31.823 -0.760 0.000 0.733 272 V HN 0.419 nan 8.190 nan 0.000 0.468 273 F N -0.165 119.465 119.950 -0.533 0.000 2.565 273 F HA 0.485 5.002 4.527 -0.017 0.000 0.313 273 F C -1.760 173.731 175.800 -0.515 0.000 1.091 273 F CA -2.338 55.435 58.000 -0.379 0.000 0.915 273 F CB 1.485 40.340 39.000 -0.242 0.000 1.208 273 F HN -0.226 nan 8.300 nan 0.000 0.453 274 P HA -0.115 nan 4.420 nan 0.000 0.222 274 P C 0.968 178.374 177.300 0.178 0.000 1.147 274 P CA 1.504 64.709 63.100 0.176 0.000 0.790 274 P CB -0.155 31.640 31.700 0.158 0.000 0.780 275 T N -4.043 110.564 114.554 0.089 0.000 3.169 275 T HA 0.432 4.768 4.350 -0.022 0.000 0.250 275 T C 0.938 175.678 174.700 0.066 0.000 1.111 275 T CA 0.139 62.279 62.100 0.066 0.000 1.010 275 T CB -0.701 68.167 68.868 -0.000 0.000 0.984 275 T HN 0.356 nan 8.240 nan 0.000 0.537 276 G N 1.249 110.076 108.800 0.045 0.000 2.650 276 G HA2 -0.083 3.864 3.960 -0.022 0.000 0.686 276 G HA3 -0.083 3.864 3.960 -0.022 0.000 0.686 276 G C -1.062 173.834 174.900 -0.005 0.000 1.205 276 G CA -1.177 43.955 45.100 0.053 0.000 0.781 276 G HN 0.359 nan 8.290 nan 0.000 0.648 277 N N 1.933 120.624 118.700 -0.015 0.000 2.482 277 N HA 0.481 5.207 4.740 -0.022 0.000 0.260 277 N C -1.858 173.673 175.510 0.034 0.000 1.236 277 N CA -0.882 52.178 53.050 0.017 0.000 0.938 277 N CB 0.705 39.149 38.487 -0.072 0.000 1.128 277 N HN 0.522 nan 8.380 nan 0.000 0.448 278 P HA 0.084 nan 4.420 nan 0.000 0.268 278 P C -0.639 176.768 177.300 0.177 0.000 1.204 278 P CA 0.217 63.329 63.100 0.020 0.000 0.768 278 P CB 0.595 32.181 31.700 -0.190 0.000 0.842 279 M N 4.086 123.866 119.600 0.300 0.000 2.464 279 M HA 0.380 4.847 4.480 -0.022 0.000 0.308 279 M C -2.518 173.890 176.300 0.179 0.000 1.127 279 M CA -2.765 52.681 55.300 0.244 0.000 0.913 279 M CB 2.155 34.796 32.600 0.068 0.000 1.689 279 M HN 0.140 nan 8.290 nan 0.000 0.445 280 P HA 0.075 nan 4.420 nan 0.000 0.268 280 P C -0.417 176.724 177.300 -0.266 0.000 1.205 280 P CA -0.086 62.830 63.100 -0.307 0.000 0.771 280 P CB 0.594 32.138 31.700 -0.261 0.000 0.858 281 K N 1.742 121.896 120.400 -0.410 0.000 3.041 281 K HA 0.441 4.748 4.320 -0.022 0.000 0.243 281 K C 0.802 176.497 176.600 -1.508 0.000 1.167 281 K CA -0.095 55.774 56.287 -0.698 0.000 1.235 281 K CB -0.169 32.076 32.500 -0.425 0.000 1.205 281 K HN 0.767 nan 8.250 nan 0.000 0.448 282 G N 0.748 108.816 108.800 -1.221 0.000 2.368 282 G HA2 0.167 4.114 3.960 -0.022 0.000 0.293 282 G HA3 0.167 4.114 3.960 -0.022 0.000 0.293 282 G C -1.478 173.282 174.900 -0.233 0.000 1.467 282 G CA -0.882 43.550 45.100 -1.113 0.000 0.804 282 G HN 0.150 nan 8.290 nan 0.000 0.535 283 D N -0.212 120.170 120.400 -0.030 0.000 2.398 283 D HA 0.532 5.158 4.640 -0.022 0.000 0.264 283 D C 1.825 178.276 176.300 0.252 0.000 1.263 283 D CA 0.371 54.428 54.000 0.094 0.000 1.037 283 D CB 0.281 41.117 40.800 0.061 0.000 1.101 283 D HN 0.777 nan 8.370 nan 0.000 0.551 284 A N -0.163 122.796 122.820 0.232 0.000 1.908 284 A HA -0.281 4.026 4.320 -0.022 0.000 0.218 284 A C 1.944 179.666 177.584 0.231 0.000 1.181 284 A CA 1.958 54.177 52.037 0.304 0.000 0.627 284 A CB -1.323 17.784 19.000 0.179 0.000 0.818 284 A HN 0.704 nan 8.150 nan 0.000 0.445 285 N N -2.092 116.705 118.700 0.162 0.000 2.166 285 N HA -0.212 4.515 4.740 -0.022 0.000 0.186 285 N C 1.577 177.192 175.510 0.175 0.000 1.019 285 N CA 1.371 54.494 53.050 0.122 0.000 0.856 285 N CB -0.235 38.302 38.487 0.084 0.000 0.993 285 N HN 0.777 nan 8.380 nan 0.000 0.426 286 W N 2.008 123.330 121.300 0.037 0.000 2.363 286 W HA 0.005 4.651 4.660 -0.023 0.000 0.296 286 W C 1.664 178.221 176.519 0.064 0.000 1.212 286 W CA 0.903 58.263 57.345 0.024 0.000 1.260 286 W CB -0.158 29.301 29.460 -0.001 0.000 1.131 286 W HN -0.042 nan 8.180 nan 0.000 0.530 287 I N 0.288 121.063 120.570 0.343 0.000 2.252 287 I HA -0.325 3.832 4.170 -0.022 0.000 0.245 287 I C 2.293 178.528 176.117 0.197 0.000 1.102 287 I CA 1.458 62.919 61.300 0.267 0.000 1.385 287 I CB -0.604 37.609 38.000 0.355 0.000 1.064 287 I HN -0.042 nan 8.210 nan 0.000 0.414 288 I N 0.573 121.262 120.570 0.198 0.000 2.226 288 I HA -0.280 3.877 4.170 -0.022 0.000 0.245 288 I C 2.601 178.809 176.117 0.151 0.000 1.100 288 I CA 1.273 62.709 61.300 0.227 0.000 1.374 288 I CB -0.333 37.743 38.000 0.126 0.000 1.057 288 I HN 0.237 nan 8.210 nan 0.000 0.413 289 E N 1.669 121.861 120.200 -0.014 0.000 2.077 289 E HA -0.224 4.113 4.350 -0.022 0.000 0.193 289 E C 1.706 178.164 176.600 -0.237 0.000 0.989 289 E CA 1.804 58.139 56.400 -0.109 0.000 0.800 289 E CB -0.289 29.313 29.700 -0.163 0.000 0.746 289 E HN 0.455 nan 8.360 nan 0.000 0.452 290 N N -0.880 117.563 118.700 -0.429 0.000 2.331 290 N HA -0.014 4.713 4.740 -0.022 0.000 0.180 290 N C 1.630 176.853 175.510 -0.478 0.000 1.019 290 N CA 0.838 53.497 53.050 -0.651 0.000 0.881 290 N CB -0.161 37.603 38.487 -1.205 0.000 0.972 290 N HN 0.295 nan 8.380 nan 0.000 0.435 291 G N 1.144 109.854 108.800 -0.150 0.000 2.408 291 G HA2 -0.267 3.680 3.960 -0.022 0.000 0.217 291 G HA3 -0.267 3.680 3.960 -0.022 0.000 0.217 291 G C 1.376 175.955 174.900 -0.535 0.000 1.150 291 G CA 0.558 45.474 45.100 -0.307 0.000 0.776 291 G HN 0.244 nan 8.290 nan 0.000 0.542 292 K N 0.714 121.045 120.400 -0.115 0.000 2.025 292 K HA -0.073 4.234 4.320 -0.022 0.000 0.207 292 K C 2.373 178.890 176.600 -0.139 0.000 1.049 292 K CA 1.554 57.881 56.287 0.066 0.000 0.933 292 K CB -0.246 32.347 32.500 0.155 0.000 0.714 292 K HN 0.272 nan 8.250 nan 0.000 0.438 293 K N 0.749 121.010 120.400 -0.231 0.000 2.057 293 K HA -0.189 4.118 4.320 -0.022 0.000 0.207 293 K C 2.304 178.663 176.600 -0.401 0.000 1.049 293 K CA 1.713 57.841 56.287 -0.266 0.000 0.931 293 K CB -0.166 32.162 32.500 -0.286 0.000 0.714 293 K HN 0.252 nan 8.250 nan 0.000 0.440 294 M N -0.275 118.972 119.600 -0.587 0.000 2.067 294 M HA -0.209 4.258 4.480 -0.022 0.000 0.260 294 M C 1.499 177.164 176.300 -1.059 0.000 1.069 294 M CA 1.719 56.425 55.300 -0.989 0.000 1.117 294 M CB -0.184 31.859 32.600 -0.928 0.000 1.334 294 M HN 0.139 nan 8.290 nan 0.000 0.407 295 Y N 1.063 120.976 120.300 -0.646 0.000 2.421 295 Y HA -0.089 4.447 4.550 -0.023 0.000 0.292 295 Y C 2.161 177.837 175.900 -0.373 0.000 1.136 295 Y CA 1.257 59.038 58.100 -0.530 0.000 1.255 295 Y CB -0.506 37.715 38.460 -0.398 0.000 0.991 295 Y HN 0.442 nan 8.280 nan 0.000 0.552 296 E N -0.410 119.692 120.200 -0.163 0.000 2.216 296 E HA -0.126 4.210 4.350 -0.022 0.000 0.192 296 E C 1.666 178.181 176.600 -0.142 0.000 0.988 296 E CA 0.668 57.010 56.400 -0.097 0.000 0.834 296 E CB 0.022 29.686 29.700 -0.061 0.000 0.772 296 E HN 0.590 nan 8.360 nan 0.000 0.479 297 E N 0.735 120.780 120.200 -0.258 0.000 2.170 297 E HA -0.052 4.285 4.350 -0.022 0.000 0.191 297 E C 2.125 178.600 176.600 -0.209 0.000 0.981 297 E CA 0.079 56.376 56.400 -0.172 0.000 0.830 297 E CB 0.161 29.814 29.700 -0.077 0.000 0.775 297 E HN 0.154 nan 8.360 nan 0.000 0.470 298 L N 0.635 121.521 121.223 -0.562 0.000 1.994 298 L HA -0.106 4.221 4.340 -0.022 0.000 0.208 298 L C 0.686 177.324 176.870 -0.386 0.000 1.071 298 L CA 1.150 55.635 54.840 -0.591 0.000 0.745 298 L CB 0.230 41.754 42.059 -0.893 0.000 0.892 298 L HN 0.091 nan 8.230 nan 0.000 0.431 299 S N -4.349 111.174 115.700 -0.295 0.000 2.578 299 S HA 0.359 4.816 4.470 -0.022 0.000 0.272 299 S C -2.409 172.200 174.600 0.015 0.000 1.145 299 S CA -0.987 57.141 58.200 -0.120 0.000 0.835 299 S CB 1.192 64.323 63.200 -0.114 0.000 1.104 299 S HN -0.193 nan 8.310 nan 0.000 0.458 300 P HA -0.029 nan 4.420 nan 0.000 0.216 300 P C 0.963 178.376 177.300 0.188 0.000 1.150 300 P CA 1.408 64.581 63.100 0.122 0.000 0.837 300 P CB 0.037 31.815 31.700 0.129 0.000 0.786 301 E N -0.798 119.566 120.200 0.273 0.000 2.051 301 E HA -0.161 4.176 4.350 -0.022 0.000 0.192 301 E C 2.050 178.923 176.600 0.455 0.000 0.991 301 E CA 2.114 58.765 56.400 0.417 0.000 0.799 301 E CB -1.588 28.460 29.700 0.580 0.000 0.748 301 E HN 0.370 nan 8.360 nan 0.000 0.449 302 T N -2.162 112.526 114.554 0.224 0.000 2.915 302 T HA -0.026 4.311 4.350 -0.022 0.000 0.269 302 T C 2.067 176.850 174.700 0.138 0.000 1.071 302 T CA 0.949 63.052 62.100 0.005 0.000 1.132 302 T CB -0.626 68.022 68.868 -0.366 0.000 0.878 302 T HN 0.211 nan 8.240 nan 0.000 0.479 303 G N 1.243 110.117 108.800 0.123 0.000 2.421 303 G HA2 -0.192 3.755 3.960 -0.022 0.000 0.216 303 G HA3 -0.192 3.755 3.960 -0.022 0.000 0.216 303 G C 1.435 176.418 174.900 0.138 0.000 1.171 303 G CA 0.816 45.984 45.100 0.114 0.000 0.775 303 G HN 0.630 nan 8.290 nan 0.000 0.543 304 E N -0.299 120.007 120.200 0.177 0.000 2.051 304 E HA -0.171 4.166 4.350 -0.022 0.000 0.192 304 E C 2.128 178.790 176.600 0.104 0.000 0.991 304 E CA 1.088 57.598 56.400 0.184 0.000 0.799 304 E CB -0.305 29.555 29.700 0.266 0.000 0.748 304 E HN 0.373 nan 8.360 nan 0.000 0.449 305 F N 0.685 120.580 119.950 -0.093 0.000 2.069 305 F HA -0.234 4.280 4.527 -0.022 0.000 0.298 305 F C 1.964 177.661 175.800 -0.172 0.000 1.113 305 F CA 1.624 59.335 58.000 -0.481 0.000 1.214 305 F CB -0.793 38.118 39.000 -0.149 0.000 0.978 305 F HN 0.073 nan 8.300 nan 0.000 0.474 306 F N 1.476 120.988 119.950 -0.731 0.000 2.186 306 F HA -0.043 4.471 4.527 -0.023 0.000 0.299 306 F C 2.551 178.130 175.800 -0.368 0.000 1.090 306 F CA 1.574 59.127 58.000 -0.745 0.000 1.307 306 F CB -0.527 38.281 39.000 -0.321 0.000 1.019 306 F HN -0.101 nan 8.300 nan 0.000 0.489 307 R N -1.564 118.866 120.500 -0.118 0.000 2.096 307 R HA -0.235 4.092 4.340 -0.022 0.000 0.235 307 R C 2.136 178.352 176.300 -0.140 0.000 1.127 307 R CA 1.737 57.774 56.100 -0.105 0.000 0.968 307 R CB -0.964 29.338 30.300 0.003 0.000 0.861 307 R HN 0.375 nan 8.270 nan 0.000 0.440 308 Y N 1.164 121.336 120.300 -0.213 0.000 2.145 308 Y HA -0.234 4.303 4.550 -0.022 0.000 0.286 308 Y C 2.281 178.103 175.900 -0.129 0.000 1.145 308 Y CA 1.555 59.606 58.100 -0.081 0.000 1.148 308 Y CB -0.004 38.459 38.460 0.006 0.000 0.981 308 Y HN -0.086 nan 8.280 nan 0.000 0.507 309 M N -0.317 119.121 119.600 -0.271 0.000 2.159 309 M HA -0.196 4.271 4.480 -0.022 0.000 0.263 309 M C 2.221 178.254 176.300 -0.444 0.000 1.063 309 M CA 1.533 56.601 55.300 -0.388 0.000 1.110 309 M CB -1.129 31.046 32.600 -0.708 0.000 1.374 309 M HN 0.389 nan 8.290 nan 0.000 0.411 310 I N -0.355 119.910 120.570 -0.508 0.000 2.286 310 I HA -0.238 3.919 4.170 -0.022 0.000 0.245 310 I C 2.468 178.405 176.117 -0.300 0.000 1.104 310 I CA 0.992 62.052 61.300 -0.400 0.000 1.397 310 I CB -0.377 37.410 38.000 -0.355 0.000 1.072 310 I HN 0.221 nan 8.210 nan 0.000 0.417 311 E N 0.982 120.985 120.200 -0.328 0.000 2.058 311 E HA -0.256 4.081 4.350 -0.022 0.000 0.194 311 E C 1.912 178.241 176.600 -0.451 0.000 0.997 311 E CA 1.730 57.895 56.400 -0.392 0.000 0.801 311 E CB -0.126 29.278 29.700 -0.494 0.000 0.746 311 E HN 0.482 nan 8.360 nan 0.000 0.450 312 H N 0.328 119.250 119.070 -0.248 0.000 2.526 312 H HA 0.184 4.726 4.556 -0.022 0.000 0.274 312 H C -0.220 175.025 175.328 -0.137 0.000 0.999 312 H CA 0.767 56.719 56.048 -0.160 0.000 1.157 312 H CB -0.013 29.651 29.762 -0.162 0.000 1.407 312 H HN 0.322 nan 8.280 nan 0.000 0.568 313 E N 0.741 120.875 120.200 -0.109 0.000 2.252 313 E HA -0.198 4.139 4.350 -0.022 0.000 0.218 313 E C -0.145 176.378 176.600 -0.128 0.000 1.253 313 E CA 0.011 56.335 56.400 -0.128 0.000 0.705 313 E CB -1.603 28.055 29.700 -0.069 0.000 1.172 313 E HN 0.462 nan 8.360 nan 0.000 0.369 314 L N 0.070 121.167 121.223 -0.210 0.000 2.805 314 L HA 0.268 4.595 4.340 -0.022 0.000 0.237 314 L C 0.444 176.721 176.870 -0.988 0.000 1.252 314 L CA 0.409 55.049 54.840 -0.332 0.000 1.064 314 L CB -0.217 41.817 42.059 -0.041 0.000 1.361 314 L HN 0.199 nan 8.230 nan 0.000 0.474 315 M N -0.286 118.787 119.600 -0.877 0.000 2.371 315 M HA 0.321 4.788 4.480 -0.022 0.000 0.287 315 M C -1.373 174.558 176.300 -0.615 0.000 1.149 315 M CA -0.361 54.412 55.300 -0.878 0.000 0.929 315 M CB 3.183 35.460 32.600 -0.539 0.000 1.683 315 M HN -0.139 nan 8.290 nan 0.000 0.470 316 D N 3.870 123.932 120.400 -0.563 0.000 2.375 316 D HA 0.375 5.002 4.640 -0.022 0.000 0.259 316 D C -0.124 175.856 176.300 -0.533 0.000 1.235 316 D CA -0.112 53.667 54.000 -0.368 0.000 0.924 316 D CB 1.143 41.858 40.800 -0.141 0.000 1.143 316 D HN 0.679 nan 8.370 nan 0.000 0.529 317 L N 1.449 122.323 121.223 -0.582 0.000 2.513 317 L HA 0.222 4.549 4.340 -0.022 0.000 0.222 317 L C 0.683 177.103 176.870 -0.751 0.000 1.096 317 L CA 0.187 54.533 54.840 -0.822 0.000 0.857 317 L CB 0.387 41.678 42.059 -1.280 0.000 1.026 317 L HN 0.102 nan 8.230 nan 0.000 0.469 318 V N 0.604 120.236 119.914 -0.471 0.000 2.539 318 V HA 0.509 4.616 4.120 -0.022 0.000 0.292 318 V C 0.658 176.640 176.094 -0.187 0.000 1.045 318 V CA -1.066 61.092 62.300 -0.237 0.000 0.945 318 V CB 1.400 33.139 31.823 -0.139 0.000 0.993 318 V HN 0.170 nan 8.190 nan 0.000 0.464 319 A N 4.785 127.557 122.820 -0.080 0.000 2.488 319 A HA 0.506 4.813 4.320 -0.022 0.000 0.249 319 A C 0.151 177.695 177.584 -0.068 0.000 1.083 319 A CA 0.125 52.119 52.037 -0.072 0.000 0.768 319 A CB -0.055 18.936 19.000 -0.014 0.000 1.017 319 A HN 0.885 nan 8.150 nan 0.000 0.496 320 K N 1.210 121.564 120.400 -0.077 0.000 2.509 320 K HA 0.345 4.652 4.320 -0.022 0.000 0.266 320 K C -0.687 175.886 176.600 -0.045 0.000 0.987 320 K CA -1.009 55.245 56.287 -0.056 0.000 0.868 320 K CB 2.143 34.602 32.500 -0.068 0.000 1.421 320 K HN 0.731 nan 8.250 nan 0.000 0.444 321 K N 0.483 120.864 120.400 -0.031 0.000 2.489 321 K HA -0.008 4.299 4.320 -0.022 0.000 0.278 321 K C 0.672 177.254 176.600 -0.031 0.000 1.000 321 K CA 1.550 57.820 56.287 -0.029 0.000 1.012 321 K CB 0.029 32.521 32.500 -0.013 0.000 0.903 321 K HN 0.762 nan 8.250 nan 0.000 0.485 322 G N 2.941 111.717 108.800 -0.041 0.000 2.189 322 G HA2 -0.357 3.590 3.960 -0.022 0.000 0.267 322 G HA3 -0.357 3.590 3.960 -0.022 0.000 0.267 322 G C 0.078 174.950 174.900 -0.046 0.000 0.975 322 G CA 0.825 45.900 45.100 -0.042 0.000 0.644 322 G HN 0.691 nan 8.290 nan 0.000 0.537 323 K N 1.062 121.443 120.400 -0.033 0.000 2.298 323 K HA 0.646 4.953 4.320 -0.022 0.000 0.280 323 K C 1.042 177.676 176.600 0.058 0.000 1.032 323 K CA 0.011 56.305 56.287 0.012 0.000 0.958 323 K CB 0.481 32.963 32.500 -0.029 0.000 0.978 323 K HN 0.599 nan 8.250 nan 0.000 0.472 324 A N 2.780 125.691 122.820 0.153 0.000 2.466 324 A HA 0.141 4.448 4.320 -0.022 0.000 0.238 324 A C 0.034 177.772 177.584 0.257 0.000 1.074 324 A CA 0.000 52.116 52.037 0.131 0.000 0.774 324 A CB 0.072 19.092 19.000 0.034 0.000 1.015 324 A HN 0.886 nan 8.150 nan 0.000 0.498 325 S N 1.199 116.995 115.700 0.160 0.000 2.614 325 S HA 0.651 5.108 4.470 -0.022 0.000 0.265 325 S C 0.893 175.662 174.600 0.282 0.000 1.303 325 S CA 0.161 58.468 58.200 0.177 0.000 1.000 325 S CB 0.530 63.792 63.200 0.104 0.000 0.935 325 S HN 2.692 nan 8.310 nan 0.000 0.551 326 G N 0.474 109.422 108.800 0.247 0.000 2.562 326 G HA2 0.316 4.263 3.960 -0.022 0.000 0.250 326 G HA3 0.316 4.263 3.960 -0.022 0.000 0.250 326 G C 0.034 175.156 174.900 0.370 0.000 1.269 326 G CA -0.061 45.204 45.100 0.274 0.000 0.919 326 G HN 1.988 nan 8.290 nan 0.000 0.574 327 G N -1.934 107.094 108.800 0.379 0.000 2.695 327 G HA2 1.039 4.986 3.960 -0.022 0.000 0.290 327 G HA3 1.039 4.986 3.960 -0.022 0.000 0.290 327 G C -1.012 174.172 174.900 0.473 0.000 1.410 327 G CA 0.401 45.751 45.100 0.418 0.000 0.844 327 G HN 2.303 nan 8.290 nan 0.000 0.478 328 Y N -2.715 117.824 120.300 0.398 0.000 2.779 328 Y HA 0.726 5.262 4.550 -0.024 0.000 0.340 328 Y C -1.157 174.923 175.900 0.301 0.000 1.252 328 Y CA -2.047 56.232 58.100 0.299 0.000 1.072 328 Y CB 0.757 39.324 38.460 0.179 0.000 1.343 328 Y HN 1.000 nan 8.280 nan 0.000 0.450 329 C N 1.389 120.990 119.300 0.502 0.000 2.698 329 C HA 0.919 5.366 4.460 -0.022 0.000 0.309 329 C C -0.535 174.612 174.990 0.262 0.000 1.186 329 C CA 0.617 59.848 59.018 0.355 0.000 1.474 329 C CB 1.272 29.151 27.740 0.233 0.000 2.020 329 C HN 1.191 nan 8.230 nan 0.000 0.474 330 T N 2.078 116.813 114.554 0.301 0.000 2.696 330 T HA 0.675 5.012 4.350 -0.022 0.000 0.291 330 T C -2.254 172.617 174.700 0.286 0.000 1.095 330 T CA -0.197 61.989 62.100 0.144 0.000 1.026 330 T CB 1.583 70.566 68.868 0.192 0.000 1.390 330 T HN 0.835 nan 8.240 nan 0.000 0.513 331 Y N 0.903 121.291 120.300 0.146 0.000 2.421 331 Y HA 0.687 5.223 4.550 -0.022 0.000 0.339 331 Y C -1.382 174.708 175.900 0.315 0.000 0.996 331 Y CA -1.492 56.783 58.100 0.291 0.000 1.046 331 Y CB 1.215 39.925 38.460 0.416 0.000 1.226 331 Y HN 0.568 nan 8.280 nan 0.000 0.445 332 I N 6.313 126.816 120.570 -0.113 0.000 2.388 332 I HA 0.224 4.381 4.170 -0.022 0.000 0.281 332 I C 1.073 176.936 176.117 -0.424 0.000 1.046 332 I CA -0.334 60.926 61.300 -0.068 0.000 1.187 332 I CB 1.298 39.455 38.000 0.262 0.000 1.351 332 I HN 0.693 nan 8.210 nan 0.000 0.472 333 E N 4.200 124.119 120.200 -0.468 0.000 2.070 333 E HA -0.236 4.101 4.350 -0.022 0.000 0.197 333 E C 1.310 177.779 176.600 -0.218 0.000 1.004 333 E CA 1.840 57.996 56.400 -0.406 0.000 0.805 333 E CB 0.187 29.837 29.700 -0.085 0.000 0.744 333 E HN 0.591 nan 8.360 nan 0.000 0.451 334 N N -0.375 118.211 118.700 -0.190 0.000 2.348 334 N HA -0.174 4.553 4.740 -0.022 0.000 0.185 334 N C 0.826 176.021 175.510 -0.524 0.000 1.019 334 N CA 0.961 53.813 53.050 -0.331 0.000 0.880 334 N CB -0.317 37.925 38.487 -0.409 0.000 0.965 334 N HN 0.322 nan 8.380 nan 0.000 0.437 335 Y N 0.278 120.409 120.300 -0.282 0.000 2.584 335 Y HA 0.245 4.782 4.550 -0.022 0.000 0.254 335 Y C 0.153 176.002 175.900 -0.086 0.000 1.177 335 Y CA -0.534 57.375 58.100 -0.318 0.000 1.216 335 Y CB 0.460 38.443 38.460 -0.796 0.000 1.172 335 Y HN -0.257 nan 8.280 nan 0.000 0.529 336 K N 0.112 120.532 120.400 0.033 0.000 3.078 336 K HA -0.206 4.101 4.320 -0.022 0.000 0.261 336 K C -0.256 176.606 176.600 0.436 0.000 0.947 336 K CA 0.948 57.356 56.287 0.201 0.000 0.702 336 K CB -1.711 30.918 32.500 0.214 0.000 1.318 336 K HN 0.352 nan 8.250 nan 0.000 0.473 337 A N 0.438 123.454 122.820 0.327 0.000 2.291 337 A HA 0.623 4.930 4.320 -0.022 0.000 0.311 337 A C -2.375 175.604 177.584 0.658 0.000 1.224 337 A CA -1.511 50.887 52.037 0.601 0.000 0.821 337 A CB 1.381 20.749 19.000 0.614 0.000 1.172 337 A HN -0.098 nan 8.150 nan 0.000 0.494 338 P HA 0.566 nan 4.420 nan 0.000 0.276 338 P C -0.954 176.676 177.300 0.551 0.000 1.261 338 P CA -0.206 63.298 63.100 0.673 0.000 0.800 338 P CB 0.473 32.533 31.700 0.601 0.000 1.066 339 F N 0.432 120.547 119.950 0.276 0.000 2.588 339 F HA 0.520 5.033 4.527 -0.023 0.000 0.314 339 F C -1.441 174.429 175.800 0.117 0.000 1.134 339 F CA -0.639 57.437 58.000 0.126 0.000 0.961 339 F CB 1.084 40.108 39.000 0.040 0.000 1.239 339 F HN 0.065 nan 8.300 nan 0.000 0.448 340 I N 6.431 126.720 120.570 -0.468 0.000 2.354 340 I HA 0.356 4.513 4.170 -0.022 0.000 0.292 340 I C -1.288 174.612 176.117 -0.361 0.000 0.989 340 I CA -0.771 60.395 61.300 -0.223 0.000 1.188 340 I CB 1.646 39.567 38.000 -0.132 0.000 1.342 340 I HN 0.523 nan 8.210 nan 0.000 0.457 341 F N 6.783 126.492 119.950 -0.401 0.000 2.507 341 F HA 0.687 5.199 4.527 -0.024 0.000 0.325 341 F C -0.184 175.425 175.800 -0.318 0.000 1.116 341 F CA -0.061 57.644 58.000 -0.492 0.000 0.930 341 F CB 1.462 39.752 39.000 -1.183 0.000 1.146 341 F HN 0.545 nan 8.300 nan 0.000 0.447 342 S N 4.120 119.518 115.700 -0.504 0.000 2.643 342 S HA 0.494 4.951 4.470 -0.022 0.000 0.270 342 S C -1.783 172.601 174.600 -0.360 0.000 1.166 342 S CA -1.112 56.953 58.200 -0.224 0.000 0.815 342 S CB 1.862 65.052 63.200 -0.017 0.000 1.139 342 S HN 0.636 nan 8.310 nan 0.000 0.472 343 N N 0.865 119.530 118.700 -0.058 0.000 2.844 343 N HA 0.333 5.060 4.740 -0.022 0.000 0.268 343 N C -1.465 174.147 175.510 0.168 0.000 1.574 343 N CA -0.223 52.810 53.050 -0.028 0.000 0.838 343 N CB 0.253 38.742 38.487 0.003 0.000 1.177 343 N HN 0.436 nan 8.380 nan 0.000 0.495 344 F N 1.358 121.254 119.950 -0.089 0.000 2.602 344 F HA 0.000 4.513 4.527 -0.023 0.000 0.367 344 F C 2.164 177.936 175.800 -0.046 0.000 1.126 344 F CA 0.181 58.149 58.000 -0.053 0.000 1.321 344 F CB 0.490 39.456 39.000 -0.055 0.000 1.094 344 F HN 0.242 nan 8.300 nan 0.000 0.594 345 T N -2.023 112.588 114.554 0.095 0.000 3.087 345 T HA 0.399 4.736 4.350 -0.022 0.000 0.283 345 T C 1.027 175.712 174.700 -0.025 0.000 0.956 345 T CA 0.175 62.291 62.100 0.027 0.000 0.894 345 T CB 0.064 68.936 68.868 0.007 0.000 1.160 345 T HN 1.100 nan 8.240 nan 0.000 0.532 346 G N 1.669 110.440 108.800 -0.049 0.000 2.132 346 G HA2 -0.186 3.761 3.960 -0.022 0.000 0.234 346 G HA3 -0.186 3.761 3.960 -0.022 0.000 0.234 346 G C 0.167 175.017 174.900 -0.084 0.000 0.989 346 G CA 0.387 45.440 45.100 -0.077 0.000 0.676 346 G HN 1.217 nan 8.290 nan 0.000 0.522 347 T N -3.003 111.502 114.554 -0.081 0.000 2.905 347 T HA 0.723 5.060 4.350 -0.022 0.000 0.283 347 T C 1.806 176.509 174.700 0.005 0.000 1.031 347 T CA 0.788 62.869 62.100 -0.030 0.000 1.002 347 T CB 1.273 70.128 68.868 -0.021 0.000 1.200 347 T HN 1.068 nan 8.240 nan 0.000 0.560 348 S N -0.377 115.378 115.700 0.092 0.000 2.419 348 S HA -0.001 4.456 4.470 -0.022 0.000 0.235 348 S C 2.284 177.016 174.600 0.220 0.000 1.019 348 S CA 1.060 59.412 58.200 0.253 0.000 0.982 348 S CB -1.474 61.795 63.200 0.115 0.000 0.789 348 S HN 1.097 nan 8.310 nan 0.000 0.490 349 G N 1.641 110.510 108.800 0.115 0.000 2.470 349 G HA2 -0.166 3.781 3.960 -0.022 0.000 0.220 349 G HA3 -0.166 3.781 3.960 -0.022 0.000 0.220 349 G C 0.963 175.867 174.900 0.006 0.000 1.121 349 G CA 0.920 46.094 45.100 0.124 0.000 0.766 349 G HN 0.513 nan 8.290 nan 0.000 0.553 350 D N 0.720 121.003 120.400 -0.195 0.000 2.117 350 D HA -0.101 4.526 4.640 -0.022 0.000 0.197 350 D C 2.466 178.441 176.300 -0.542 0.000 0.987 350 D CA 0.498 54.093 54.000 -0.675 0.000 0.829 350 D CB -0.046 40.066 40.800 -1.145 0.000 0.961 350 D HN 0.242 nan 8.370 nan 0.000 0.460 351 I N 1.171 121.542 120.570 -0.332 0.000 2.353 351 I HA -0.142 4.015 4.170 -0.022 0.000 0.248 351 I C 1.563 177.662 176.117 -0.030 0.000 1.119 351 I CA 0.977 62.092 61.300 -0.308 0.000 1.417 351 I CB -0.969 36.794 38.000 -0.395 0.000 1.078 351 I HN -0.059 nan 8.210 nan 0.000 0.421 352 D N 0.822 121.317 120.400 0.159 0.000 2.104 352 D HA -0.159 4.468 4.640 -0.022 0.000 0.194 352 D C 2.352 178.772 176.300 0.200 0.000 0.994 352 D CA 1.088 55.238 54.000 0.251 0.000 0.830 352 D CB -0.334 40.646 40.800 0.300 0.000 0.959 352 D HN 0.186 nan 8.370 nan 0.000 0.452 353 V N 0.454 120.469 119.914 0.169 0.000 2.591 353 V HA -0.111 3.996 4.120 -0.022 0.000 0.249 353 V C 2.181 178.448 176.094 0.288 0.000 1.053 353 V CA 0.814 63.248 62.300 0.223 0.000 1.068 353 V CB -0.146 31.810 31.823 0.222 0.000 0.689 353 V HN 0.060 nan 8.190 nan 0.000 0.462 354 L N 0.977 122.354 121.223 0.257 0.000 2.017 354 L HA -0.125 4.202 4.340 -0.022 0.000 0.208 354 L C 2.773 179.797 176.870 0.256 0.000 1.073 354 L CA 3.136 58.145 54.840 0.281 0.000 0.745 354 L CB -1.117 41.076 42.059 0.223 0.000 0.894 354 L HN 0.623 nan 8.230 nan 0.000 0.432 355 T N -4.003 110.659 114.554 0.180 0.000 2.867 355 T HA -0.241 4.096 4.350 -0.022 0.000 0.268 355 T C 1.892 176.740 174.700 0.246 0.000 1.057 355 T CA 1.445 63.675 62.100 0.216 0.000 1.136 355 T CB -0.799 68.160 68.868 0.152 0.000 0.874 355 T HN 0.622 nan 8.240 nan 0.000 0.466 356 H N 1.674 120.838 119.070 0.157 0.000 2.270 356 H HA -0.023 4.521 4.556 -0.019 0.000 0.299 356 H C 2.360 177.772 175.328 0.140 0.000 1.077 356 H CA 2.011 58.128 56.048 0.115 0.000 1.294 356 H CB -0.046 29.787 29.762 0.119 0.000 1.371 356 H HN 0.230 nan 8.280 nan 0.000 0.491 357 E N 0.427 120.870 120.200 0.405 0.000 2.153 357 E HA -0.121 4.215 4.350 -0.022 0.000 0.194 357 E C 2.348 179.160 176.600 0.353 0.000 0.988 357 E CA 0.883 57.531 56.400 0.415 0.000 0.811 357 E CB -0.586 29.339 29.700 0.375 0.000 0.746 357 E HN 0.631 nan 8.360 nan 0.000 0.466 358 A N 1.201 124.238 122.820 0.362 0.000 1.972 358 A HA -0.036 4.271 4.320 -0.022 0.000 0.219 358 A C 2.460 180.226 177.584 0.303 0.000 1.169 358 A CA 1.683 53.998 52.037 0.463 0.000 0.635 358 A CB -0.931 18.397 19.000 0.547 0.000 0.810 358 A HN 0.331 nan 8.150 nan 0.000 0.446 359 G N -1.337 107.588 108.800 0.208 0.000 2.402 359 G HA2 -0.222 3.725 3.960 -0.022 0.000 0.216 359 G HA3 -0.222 3.725 3.960 -0.022 0.000 0.216 359 G C 1.524 176.519 174.900 0.158 0.000 1.162 359 G CA 1.041 46.253 45.100 0.187 0.000 0.777 359 G HN 0.618 nan 8.290 nan 0.000 0.539 360 H N 0.892 120.044 119.070 0.138 0.000 2.326 360 H HA 0.038 4.580 4.556 -0.025 0.000 0.301 360 H C 2.966 178.325 175.328 0.052 0.000 1.081 360 H CA 1.275 57.374 56.048 0.084 0.000 1.334 360 H CB -0.628 29.194 29.762 0.099 0.000 1.385 360 H HN 0.364 nan 8.280 nan 0.000 0.504 361 A N 0.818 123.811 122.820 0.287 0.000 1.933 361 A HA -0.178 4.129 4.320 -0.022 0.000 0.218 361 A C 2.305 179.912 177.584 0.037 0.000 1.175 361 A CA 1.312 53.525 52.037 0.294 0.000 0.628 361 A CB -0.931 18.395 19.000 0.543 0.000 0.814 361 A HN 0.333 nan 8.150 nan 0.000 0.444 362 F N 0.604 120.229 119.950 -0.541 0.000 2.113 362 F HA -0.161 4.353 4.527 -0.023 0.000 0.297 362 F C 2.481 178.065 175.800 -0.360 0.000 1.103 362 F CA 2.085 59.501 58.000 -0.973 0.000 1.248 362 F CB -0.373 38.105 39.000 -0.870 0.000 0.999 362 F HN 0.350 nan 8.300 nan 0.000 0.475 363 Q N 0.654 120.245 119.800 -0.348 0.000 2.061 363 Q HA -0.156 4.171 4.340 -0.022 0.000 0.204 363 Q C 2.243 178.048 176.000 -0.326 0.000 0.984 363 Q CA 2.369 57.877 55.803 -0.492 0.000 0.846 363 Q CB -0.757 27.594 28.738 -0.645 0.000 0.902 363 Q HN 0.373 nan 8.270 nan 0.000 0.421 364 V N 0.741 120.559 119.914 -0.161 0.000 2.287 364 V HA -0.268 3.839 4.120 -0.022 0.000 0.248 364 V C 2.261 178.289 176.094 -0.110 0.000 1.053 364 V CA 2.082 64.320 62.300 -0.103 0.000 1.027 364 V CB -1.010 30.793 31.823 -0.033 0.000 0.646 364 V HN 0.408 nan 8.190 nan 0.000 0.447 365 Y N 1.295 121.502 120.300 -0.155 0.000 2.128 365 Y HA -0.225 4.312 4.550 -0.022 0.000 0.284 365 Y C 2.516 178.304 175.900 -0.186 0.000 1.154 365 Y CA 1.949 59.993 58.100 -0.094 0.000 1.149 365 Y CB -0.051 38.423 38.460 0.024 0.000 0.976 365 Y HN 0.255 nan 8.280 nan 0.000 0.505 366 E N -0.782 119.238 120.200 -0.300 0.000 2.482 366 E HA -0.031 4.306 4.350 -0.022 0.000 0.196 366 E C 1.394 177.929 176.600 -0.108 0.000 1.047 366 E CA 0.814 57.021 56.400 -0.321 0.000 0.869 366 E CB 0.034 29.397 29.700 -0.560 0.000 0.836 366 E HN 0.348 nan 8.360 nan 0.000 0.520 367 S N -0.162 115.472 115.700 -0.109 0.000 2.578 367 S HA 0.186 4.643 4.470 -0.022 0.000 0.231 367 S C 1.391 175.900 174.600 -0.150 0.000 0.994 367 S CA -0.423 57.761 58.200 -0.027 0.000 0.956 367 S CB 0.493 63.719 63.200 0.043 0.000 0.870 367 S HN 0.157 nan 8.310 nan 0.000 0.494 368 R N 1.492 121.902 120.500 -0.151 0.000 2.241 368 R HA -0.087 4.240 4.340 -0.022 0.000 0.224 368 R C 1.995 178.251 176.300 -0.073 0.000 1.101 368 R CA 1.293 57.326 56.100 -0.113 0.000 0.995 368 R CB -0.411 29.834 30.300 -0.091 0.000 0.870 368 R HN 0.639 nan 8.270 nan 0.000 0.463 369 H N -1.090 117.885 119.070 -0.159 0.000 2.495 369 H HA -0.052 4.491 4.556 -0.022 0.000 0.287 369 H C -0.032 175.215 175.328 -0.135 0.000 1.033 369 H CA 0.230 56.173 56.048 -0.176 0.000 1.307 369 H CB -0.687 28.910 29.762 -0.276 0.000 1.401 369 H HN 0.052 nan 8.280 nan 0.000 0.555 370 Y N 2.618 122.638 120.300 -0.466 0.000 2.717 370 Y HA -0.038 4.499 4.550 -0.021 0.000 0.330 370 Y C 1.503 177.395 175.900 -0.013 0.000 1.217 370 Y CA 0.384 58.381 58.100 -0.171 0.000 1.506 370 Y CB 0.543 38.915 38.460 -0.147 0.000 1.268 370 Y HN 0.271 nan 8.280 nan 0.000 0.561 371 E N 3.309 123.665 120.200 0.260 0.000 2.502 371 E HA 0.061 4.398 4.350 -0.022 0.000 0.194 371 E C -0.243 176.333 176.600 -0.039 0.000 1.062 371 E CA 0.215 56.718 56.400 0.172 0.000 0.867 371 E CB 0.067 29.974 29.700 0.345 0.000 0.888 371 E HN 0.561 nan 8.360 nan 0.000 0.510 372 I N -3.014 117.458 120.570 -0.164 0.000 2.545 372 I HA 0.327 4.484 4.170 -0.022 0.000 0.292 372 I C -2.162 173.790 176.117 -0.274 0.000 1.040 372 I CA -2.692 58.370 61.300 -0.398 0.000 1.068 372 I CB 2.118 39.619 38.000 -0.832 0.000 1.251 372 I HN -0.312 nan 8.210 nan 0.000 0.424 373 P HA -0.167 nan 4.420 nan 0.000 0.218 373 P C 0.924 178.031 177.300 -0.321 0.000 1.148 373 P CA 1.436 64.407 63.100 -0.216 0.000 0.822 373 P CB 0.326 31.929 31.700 -0.161 0.000 0.784 374 E N -1.139 118.874 120.200 -0.310 0.000 2.267 374 E HA -0.159 4.178 4.350 -0.022 0.000 0.197 374 E C 1.352 177.881 176.600 -0.118 0.000 0.998 374 E CA 1.032 57.276 56.400 -0.260 0.000 0.830 374 E CB -0.723 28.824 29.700 -0.255 0.000 0.751 374 E HN 0.400 nan 8.360 nan 0.000 0.491 375 Y N -0.444 119.631 120.300 -0.375 0.000 2.457 375 Y HA 0.219 4.755 4.550 -0.022 0.000 0.263 375 Y C 0.956 176.581 175.900 -0.458 0.000 1.164 375 Y CA -0.512 57.298 58.100 -0.484 0.000 1.274 375 Y CB -0.570 37.511 38.460 -0.632 0.000 1.097 375 Y HN 0.072 nan 8.280 nan 0.000 0.523 376 N N -0.206 118.350 118.700 -0.240 0.000 2.381 376 N HA -0.095 4.632 4.740 -0.022 0.000 0.182 376 N C -0.551 174.999 175.510 0.067 0.000 1.025 376 N CA 1.169 54.132 53.050 -0.145 0.000 0.888 376 N CB 0.068 38.427 38.487 -0.213 0.000 0.965 376 N HN 0.393 nan 8.380 nan 0.000 0.438 377 W N -1.904 119.334 121.300 -0.104 0.000 3.419 377 W HA 0.509 5.156 4.660 -0.021 0.000 0.298 377 W C -3.162 173.327 176.519 -0.051 0.000 1.260 377 W CA -1.977 55.314 57.345 -0.089 0.000 1.199 377 W CB 0.141 29.562 29.460 -0.064 0.000 1.349 377 W HN -0.347 nan 8.180 nan 0.000 0.557 378 P HA 0.210 nan 4.420 nan 0.000 0.297 378 P C 0.247 177.661 177.300 0.190 0.000 1.303 378 P CA 0.023 63.207 63.100 0.139 0.000 0.753 378 P CB 0.407 32.210 31.700 0.173 0.000 1.281 379 T N -1.977 112.648 114.554 0.120 0.000 2.802 379 T HA 0.124 4.461 4.350 -0.022 0.000 0.305 379 T C 1.736 176.475 174.700 0.064 0.000 1.053 379 T CA -0.448 61.694 62.100 0.071 0.000 1.058 379 T CB -0.311 68.577 68.868 0.034 0.000 0.988 379 T HN 0.208 nan 8.240 nan 0.000 0.539 380 L N 0.888 122.082 121.223 -0.049 0.000 2.042 380 L HA -0.136 4.191 4.340 -0.022 0.000 0.210 380 L C 3.125 179.961 176.870 -0.057 0.000 1.076 380 L CA 1.756 56.518 54.840 -0.130 0.000 0.749 380 L CB -0.770 40.990 42.059 -0.498 0.000 0.893 380 L HN 0.851 nan 8.230 nan 0.000 0.432 381 E N 1.196 121.331 120.200 -0.109 0.000 2.110 381 E HA -0.231 4.106 4.350 -0.022 0.000 0.193 381 E C 2.062 178.618 176.600 -0.074 0.000 0.988 381 E CA 1.621 57.901 56.400 -0.201 0.000 0.804 381 E CB -0.370 29.013 29.700 -0.528 0.000 0.745 381 E HN 0.423 nan 8.360 nan 0.000 0.458 382 A N 1.133 123.989 122.820 0.060 0.000 1.930 382 A HA -0.092 4.215 4.320 -0.022 0.000 0.217 382 A C 2.590 180.231 177.584 0.094 0.000 1.175 382 A CA 1.245 53.420 52.037 0.229 0.000 0.627 382 A CB -0.961 18.239 19.000 0.333 0.000 0.815 382 A HN 0.448 nan 8.150 nan 0.000 0.443 383 C N -0.219 119.209 119.300 0.213 0.000 2.425 383 C HA -0.065 4.382 4.460 -0.022 0.000 0.277 383 C C 2.482 177.709 174.990 0.394 0.000 1.280 383 C CA 1.110 60.378 59.018 0.417 0.000 1.744 383 C CB -0.982 26.929 27.740 0.286 0.000 1.989 383 C HN 0.574 nan 8.230 nan 0.000 0.491 384 E N 0.666 121.016 120.200 0.250 0.000 2.409 384 E HA -0.020 4.317 4.350 -0.022 0.000 0.198 384 E C 1.857 178.501 176.600 0.073 0.000 1.024 384 E CA 0.683 57.198 56.400 0.193 0.000 0.861 384 E CB -0.295 29.482 29.700 0.130 0.000 0.788 384 E HN 0.687 nan 8.360 nan 0.000 0.521 385 I N 0.866 121.445 120.570 0.015 0.000 2.252 385 I HA -0.248 3.909 4.170 -0.022 0.000 0.245 385 I C 2.297 178.455 176.117 0.070 0.000 1.102 385 I CA 0.943 62.265 61.300 0.037 0.000 1.385 385 I CB -0.409 37.584 38.000 -0.012 0.000 1.064 385 I HN 0.149 nan 8.210 nan 0.000 0.414 386 H N 0.738 119.916 119.070 0.180 0.000 2.321 386 H HA -0.123 4.421 4.556 -0.021 0.000 0.300 386 H C 2.618 178.016 175.328 0.118 0.000 1.087 386 H CA 1.975 58.137 56.048 0.191 0.000 1.319 386 H CB -0.592 29.213 29.762 0.073 0.000 1.379 386 H HN 0.405 nan 8.280 nan 0.000 0.501 387 S N 0.857 116.475 115.700 -0.137 0.000 2.345 387 S HA -0.112 4.345 4.470 -0.022 0.000 0.219 387 S C 2.290 176.702 174.600 -0.313 0.000 1.031 387 S CA 1.019 58.880 58.200 -0.564 0.000 0.984 387 S CB -0.516 61.670 63.200 -1.689 0.000 0.874 387 S HN 0.230 nan 8.310 nan 0.000 0.451 388 M N 1.753 121.249 119.600 -0.174 0.000 2.296 388 M HA 0.016 4.483 4.480 -0.022 0.000 0.265 388 M C 2.302 178.547 176.300 -0.092 0.000 1.064 388 M CA 1.128 56.374 55.300 -0.091 0.000 1.109 388 M CB -0.582 31.997 32.600 -0.035 0.000 1.396 388 M HN 0.336 nan 8.290 nan 0.000 0.430 389 S N 0.440 116.211 115.700 0.118 0.000 2.395 389 S HA -0.067 4.390 4.470 -0.022 0.000 0.225 389 S C 1.757 176.478 174.600 0.201 0.000 1.027 389 S CA 0.965 59.312 58.200 0.244 0.000 0.965 389 S CB -0.191 63.249 63.200 0.400 0.000 0.812 389 S HN 0.382 nan 8.310 nan 0.000 0.482 390 M N 2.429 122.137 119.600 0.181 0.000 2.159 390 M HA -0.074 4.393 4.480 -0.022 0.000 0.263 390 M C 1.608 178.049 176.300 0.236 0.000 1.063 390 M CA 1.532 56.965 55.300 0.222 0.000 1.110 390 M CB -0.640 32.100 32.600 0.234 0.000 1.374 390 M HN 0.205 nan 8.290 nan 0.000 0.411 391 E N -0.997 119.265 120.200 0.103 0.000 2.160 391 E HA -0.199 4.138 4.350 -0.022 0.000 0.195 391 E C 1.645 178.374 176.600 0.215 0.000 0.991 391 E CA 1.383 57.842 56.400 0.098 0.000 0.810 391 E CB -0.278 29.419 29.700 -0.004 0.000 0.742 391 E HN 0.512 nan 8.360 nan 0.000 0.466 392 F N -0.855 119.237 119.950 0.237 0.000 2.317 392 F HA 0.046 4.558 4.527 -0.025 0.000 0.293 392 F C 1.775 177.629 175.800 0.089 0.000 1.085 392 F CA 0.247 58.260 58.000 0.021 0.000 1.390 392 F CB -0.494 38.427 39.000 -0.133 0.000 1.077 392 F HN -0.052 nan 8.300 nan 0.000 0.517 393 F N 0.693 120.850 119.950 0.344 0.000 2.333 393 F HA -0.144 4.370 4.527 -0.021 0.000 0.300 393 F C 2.520 178.641 175.800 0.536 0.000 1.083 393 F CA 1.570 59.782 58.000 0.353 0.000 1.395 393 F CB -1.180 37.905 39.000 0.142 0.000 1.056 393 F HN -0.018 nan 8.300 nan 0.000 0.529 394 T N -5.121 109.813 114.554 0.633 0.000 3.129 394 T HA -0.112 4.225 4.350 -0.022 0.000 0.251 394 T C 1.678 176.789 174.700 0.685 0.000 1.117 394 T CA -0.043 62.416 62.100 0.598 0.000 1.034 394 T CB -0.573 68.492 68.868 0.328 0.000 0.968 394 T HN 0.192 nan 8.240 nan 0.000 0.526 395 W N 2.856 124.396 121.300 0.400 0.000 2.305 395 W HA 0.049 4.694 4.660 -0.026 0.000 0.308 395 W C -1.162 175.454 176.519 0.163 0.000 1.226 395 W CA 0.856 58.393 57.345 0.320 0.000 1.253 395 W CB -1.714 27.947 29.460 0.335 0.000 1.146 395 W HN 0.351 nan 8.180 nan 0.000 0.507 396 P HA -0.171 nan 4.420 nan 0.000 0.226 396 P C 1.060 178.019 177.300 -0.567 0.000 1.146 396 P CA 1.613 64.479 63.100 -0.390 0.000 0.773 396 P CB -0.242 30.864 31.700 -0.990 0.000 0.772 397 W N -2.757 118.566 121.300 0.039 0.000 3.005 397 W HA 0.255 4.901 4.660 -0.023 0.000 0.374 397 W C 1.038 177.568 176.519 0.018 0.000 1.076 397 W CA -0.207 57.108 57.345 -0.050 0.000 1.794 397 W CB -0.161 29.211 29.460 -0.145 0.000 1.113 397 W HN -0.024 nan 8.180 nan 0.000 0.584 398 M N 1.055 120.824 119.600 0.282 0.000 2.358 398 M HA -0.165 4.302 4.480 -0.022 0.000 0.264 398 M C 2.047 178.517 176.300 0.284 0.000 1.064 398 M CA 1.360 56.872 55.300 0.352 0.000 1.093 398 M CB -0.978 31.772 32.600 0.249 0.000 1.401 398 M HN 0.124 nan 8.290 nan 0.000 0.440 399 K N -0.229 120.245 120.400 0.123 0.000 2.209 399 K HA -0.131 4.176 4.320 -0.022 0.000 0.204 399 K C 1.701 178.306 176.600 0.009 0.000 1.048 399 K CA 1.113 57.445 56.287 0.073 0.000 0.940 399 K CB -0.515 31.986 32.500 0.001 0.000 0.729 399 K HN 0.161 nan 8.250 nan 0.000 0.451 400 L N 0.363 121.511 121.223 -0.124 0.000 2.093 400 L HA -0.038 4.289 4.340 -0.022 0.000 0.208 400 L C 2.019 178.636 176.870 -0.422 0.000 1.085 400 L CA 1.603 56.228 54.840 -0.358 0.000 0.755 400 L CB -0.530 41.134 42.059 -0.660 0.000 0.904 400 L HN 0.095 nan 8.230 nan 0.000 0.435 401 F N -2.513 117.345 119.950 -0.154 0.000 2.317 401 F HA 0.022 4.538 4.527 -0.019 0.000 0.293 401 F C 1.785 177.361 175.800 -0.374 0.000 1.085 401 F CA 0.668 58.488 58.000 -0.299 0.000 1.390 401 F CB -0.365 38.231 39.000 -0.674 0.000 1.077 401 F HN -0.090 nan 8.300 nan 0.000 0.517 402 F N -0.968 119.097 119.950 0.191 0.000 2.720 402 F HA 0.197 4.711 4.527 -0.021 0.000 0.301 402 F C 1.207 177.041 175.800 0.056 0.000 1.103 402 F CA -0.335 57.718 58.000 0.088 0.000 1.291 402 F CB -0.116 38.896 39.000 0.020 0.000 1.086 402 F HN -0.345 nan 8.300 nan 0.000 0.592 403 K N 0.645 121.158 120.400 0.188 0.000 1.699 403 K HA -0.306 4.001 4.320 -0.022 0.000 0.127 403 K C 1.659 178.313 176.600 0.090 0.000 1.157 403 K CA 1.991 58.342 56.287 0.107 0.000 0.341 403 K CB -1.522 31.025 32.500 0.079 0.000 0.645 403 K HN 0.375 nan 8.250 nan 0.000 0.848 404 E N 2.168 122.402 120.200 0.055 0.000 2.338 404 E HA -0.151 4.186 4.350 -0.022 0.000 0.197 404 E C 0.472 177.082 176.600 0.017 0.000 1.007 404 E CA 1.685 58.099 56.400 0.023 0.000 0.849 404 E CB -0.152 29.547 29.700 -0.000 0.000 0.774 404 E HN 0.369 nan 8.360 nan 0.000 0.506 405 D N 0.856 121.295 120.400 0.066 0.000 2.325 405 D HA 0.218 4.844 4.640 -0.022 0.000 0.225 405 D C 1.400 177.717 176.300 0.028 0.000 1.096 405 D CA 0.601 54.618 54.000 0.029 0.000 0.844 405 D CB 0.505 41.356 40.800 0.085 0.000 0.925 405 D HN 0.292 nan 8.370 nan 0.000 0.513 406 A N 0.922 123.793 122.820 0.085 0.000 1.877 406 A HA -0.224 4.083 4.320 -0.022 0.000 0.216 406 A C 2.036 179.626 177.584 0.010 0.000 1.186 406 A CA 1.353 53.440 52.037 0.083 0.000 0.620 406 A CB -0.241 18.815 19.000 0.094 0.000 0.822 406 A HN 0.094 nan 8.150 nan 0.000 0.443 407 E N 0.135 120.329 120.200 -0.010 0.000 2.110 407 E HA -0.153 4.184 4.350 -0.022 0.000 0.193 407 E C 2.000 178.592 176.600 -0.015 0.000 0.988 407 E CA 1.456 57.854 56.400 -0.002 0.000 0.804 407 E CB -0.169 29.515 29.700 -0.026 0.000 0.745 407 E HN 0.608 nan 8.360 nan 0.000 0.458 408 K N -0.286 120.029 120.400 -0.142 0.000 2.032 408 K HA -0.204 4.103 4.320 -0.022 0.000 0.209 408 K C 2.191 178.842 176.600 0.086 0.000 1.048 408 K CA 1.501 57.619 56.287 -0.282 0.000 0.927 408 K CB -0.347 31.850 32.500 -0.505 0.000 0.712 408 K HN 0.158 nan 8.250 nan 0.000 0.441 409 Y N 2.303 122.501 120.300 -0.169 0.000 2.128 409 Y HA -0.289 4.249 4.550 -0.020 0.000 0.284 409 Y C 2.218 178.112 175.900 -0.010 0.000 1.154 409 Y CA 1.730 59.710 58.100 -0.201 0.000 1.149 409 Y CB -0.194 37.775 38.460 -0.818 0.000 0.976 409 Y HN 0.137 nan 8.280 nan 0.000 0.505 410 Q N -1.259 118.411 119.800 -0.218 0.000 2.096 410 Q HA -0.224 4.102 4.340 -0.022 0.000 0.204 410 Q C 2.191 178.205 176.000 0.022 0.000 0.982 410 Q CA 1.894 57.364 55.803 -0.556 0.000 0.850 410 Q CB -0.535 27.712 28.738 -0.818 0.000 0.901 410 Q HN 0.584 nan 8.270 nan 0.000 0.422 411 F N 0.526 120.610 119.950 0.223 0.000 2.146 411 F HA -0.260 4.257 4.527 -0.017 0.000 0.298 411 F C 2.257 178.233 175.800 0.294 0.000 1.096 411 F CA 1.425 59.680 58.000 0.425 0.000 1.275 411 F CB -0.435 38.790 39.000 0.375 0.000 1.008 411 F HN 0.103 nan 8.300 nan 0.000 0.480 412 Y N 0.003 120.438 120.300 0.226 0.000 2.128 412 Y HA -0.270 4.267 4.550 -0.023 0.000 0.284 412 Y C 2.636 178.465 175.900 -0.118 0.000 1.154 412 Y CA 2.438 60.547 58.100 0.015 0.000 1.149 412 Y CB -1.396 37.109 38.460 0.075 0.000 0.976 412 Y HN 0.264 nan 8.280 nan 0.000 0.505 413 H N -0.247 118.353 119.070 -0.784 0.000 2.319 413 H HA -0.160 4.386 4.556 -0.017 0.000 0.299 413 H C 2.024 177.198 175.328 -0.257 0.000 1.092 413 H CA 2.357 57.955 56.048 -0.749 0.000 1.302 413 H CB -0.512 28.901 29.762 -0.581 0.000 1.373 413 H HN 0.427 nan 8.280 nan 0.000 0.497 414 L N 0.173 121.370 121.223 -0.044 0.000 2.109 414 L HA -0.100 4.227 4.340 -0.022 0.000 0.207 414 L C 2.593 179.339 176.870 -0.207 0.000 1.086 414 L CA 1.803 56.581 54.840 -0.103 0.000 0.760 414 L CB -0.748 41.193 42.059 -0.197 0.000 0.910 414 L HN 0.498 nan 8.230 nan 0.000 0.437 415 S N -1.886 113.615 115.700 -0.331 0.000 2.383 415 S HA -0.205 4.252 4.470 -0.022 0.000 0.227 415 S C 1.824 176.293 174.600 -0.218 0.000 1.026 415 S CA 1.153 59.156 58.200 -0.328 0.000 0.981 415 S CB -0.743 62.134 63.200 -0.538 0.000 0.818 415 S HN 0.515 nan 8.310 nan 0.000 0.472 416 D N 2.079 122.287 120.400 -0.319 0.000 2.178 416 D HA 0.076 4.703 4.640 -0.022 0.000 0.202 416 D C 2.037 178.262 176.300 -0.125 0.000 0.974 416 D CA 1.162 55.013 54.000 -0.249 0.000 0.841 416 D CB -0.449 40.051 40.800 -0.500 0.000 0.953 416 D HN 0.488 nan 8.370 nan 0.000 0.478 417 A N -0.124 122.594 122.820 -0.170 0.000 1.902 417 A HA -0.106 4.201 4.320 -0.022 0.000 0.217 417 A C 2.060 179.769 177.584 0.208 0.000 1.181 417 A CA 1.028 53.041 52.037 -0.038 0.000 0.623 417 A CB -0.727 18.265 19.000 -0.014 0.000 0.818 417 A HN 0.355 nan 8.150 nan 0.000 0.443 418 L N -0.390 120.967 121.223 0.224 0.000 2.072 418 L HA 0.027 4.354 4.340 -0.022 0.000 0.205 418 L C 2.254 179.208 176.870 0.140 0.000 1.079 418 L CA 1.400 56.374 54.840 0.222 0.000 0.752 418 L CB -0.513 41.581 42.059 0.059 0.000 0.906 418 L HN 0.387 nan 8.230 nan 0.000 0.436 419 L N -1.614 119.661 121.223 0.087 0.000 2.191 419 L HA -0.239 4.088 4.340 -0.022 0.000 0.212 419 L C 2.393 179.349 176.870 0.144 0.000 1.103 419 L CA 1.172 56.062 54.840 0.082 0.000 0.769 419 L CB -0.642 41.444 42.059 0.045 0.000 0.908 419 L HN 0.315 nan 8.230 nan 0.000 0.438 420 F N 0.522 120.510 119.950 0.063 0.000 2.234 420 F HA -0.166 4.408 4.527 0.078 0.000 0.299 420 F C 2.082 177.983 175.800 0.169 0.000 1.087 420 F CA 1.201 59.274 58.000 0.122 0.000 1.340 420 F CB -0.171 38.855 39.000 0.043 0.000 1.031 420 F HN -0.118 nan 8.300 nan 0.000 0.500 421 L N 0.535 121.721 121.223 -0.063 0.000 2.013 421 L HA -0.210 4.117 4.340 -0.022 0.000 0.212 421 L C -0.402 176.333 176.870 -0.225 0.000 1.073 421 L CA 1.800 56.549 54.840 -0.152 0.000 0.753 421 L CB -2.119 39.978 42.059 0.064 0.000 0.890 421 L HN 0.136 nan 8.230 nan 0.000 0.432 422 P HA -0.202 nan 4.420 nan 0.000 0.219 422 P C 1.289 178.487 177.300 -0.168 0.000 1.150 422 P CA 1.179 64.228 63.100 -0.086 0.000 0.814 422 P CB -0.048 31.700 31.700 0.080 0.000 0.787 423 Y N 0.667 120.846 120.300 -0.203 0.000 2.200 423 Y HA -0.057 4.662 4.550 0.281 0.000 0.290 423 Y C 2.396 178.220 175.900 -0.126 0.000 1.137 423 Y CA 1.991 60.044 58.100 -0.080 0.000 1.163 423 Y CB -1.137 37.352 38.460 0.049 0.000 0.988 423 Y HN -0.142 nan 8.280 nan 0.000 0.518 424 G N -0.008 108.438 108.800 -0.590 0.000 2.418 424 G HA2 -0.268 3.679 3.960 -0.022 0.000 0.217 424 G HA3 -0.268 3.679 3.960 -0.022 0.000 0.217 424 G C 1.661 176.480 174.900 -0.136 0.000 1.158 424 G CA 1.974 46.834 45.100 -0.400 0.000 0.771 424 G HN 0.533 nan 8.290 nan 0.000 0.545 425 V N -1.148 118.607 119.914 -0.266 0.000 2.667 425 V HA 0.205 4.312 4.120 -0.022 0.000 0.252 425 V C 2.882 178.751 176.094 -0.374 0.000 1.065 425 V CA 1.646 63.801 62.300 -0.242 0.000 1.083 425 V CB -0.835 30.769 31.823 -0.364 0.000 0.692 425 V HN 0.391 nan 8.190 nan 0.000 0.468 426 A N 0.618 123.110 122.820 -0.547 0.000 1.877 426 A HA -0.078 4.229 4.320 -0.022 0.000 0.216 426 A C 2.391 180.029 177.584 0.090 0.000 1.186 426 A CA 2.172 54.012 52.037 -0.329 0.000 0.620 426 A CB -0.910 17.931 19.000 -0.264 0.000 0.822 426 A HN 0.435 nan 8.150 nan 0.000 0.443 427 V N 0.509 120.450 119.914 0.044 0.000 2.343 427 V HA -0.279 3.828 4.120 -0.022 0.000 0.247 427 V C 2.313 178.552 176.094 0.243 0.000 1.051 427 V CA 2.582 64.945 62.300 0.105 0.000 1.036 427 V CB -0.784 30.811 31.823 -0.379 0.000 0.654 427 V HN 0.794 nan 8.190 nan 0.000 0.451 428 D N -0.270 120.288 120.400 0.263 0.000 2.117 428 D HA -0.234 4.393 4.640 -0.022 0.000 0.198 428 D C 2.175 178.789 176.300 0.522 0.000 0.982 428 D CA 1.529 55.772 54.000 0.404 0.000 0.828 428 D CB -0.076 40.983 40.800 0.433 0.000 0.967 428 D HN 0.535 nan 8.370 nan 0.000 0.464 429 E N -1.218 119.220 120.200 0.396 0.000 2.077 429 E HA -0.206 4.131 4.350 -0.022 0.000 0.193 429 E C 1.809 178.676 176.600 0.445 0.000 0.989 429 E CA 0.790 57.437 56.400 0.411 0.000 0.800 429 E CB -0.308 29.573 29.700 0.301 0.000 0.746 429 E HN 0.403 nan 8.360 nan 0.000 0.452 430 F N 1.669 121.769 119.950 0.250 0.000 2.095 430 F HA -0.207 4.317 4.527 -0.005 0.000 0.298 430 F C 2.114 178.012 175.800 0.164 0.000 1.104 430 F CA 1.845 59.968 58.000 0.204 0.000 1.232 430 F CB -0.307 38.834 39.000 0.235 0.000 0.987 430 F HN 0.036 nan 8.300 nan 0.000 0.475 431 Q N -0.912 118.890 119.800 0.002 0.000 2.124 431 Q HA -0.213 4.114 4.340 -0.022 0.000 0.202 431 Q C 2.178 178.151 176.000 -0.045 0.000 0.977 431 Q CA 1.551 57.194 55.803 -0.265 0.000 0.850 431 Q CB -0.489 28.056 28.738 -0.320 0.000 0.901 431 Q HN 0.599 nan 8.270 nan 0.000 0.429 432 H N -0.680 118.590 119.070 0.332 0.000 2.387 432 H HA -0.132 4.404 4.556 -0.032 0.000 0.299 432 H C 1.919 177.366 175.328 0.198 0.000 1.090 432 H CA 1.288 57.599 56.048 0.438 0.000 1.332 432 H CB -0.210 29.797 29.762 0.408 0.000 1.386 432 H HN 0.266 nan 8.280 nan 0.000 0.516 433 F N 1.588 121.603 119.950 0.109 0.000 2.102 433 F HA -0.188 4.327 4.527 -0.020 0.000 0.298 433 F C 2.306 178.000 175.800 -0.176 0.000 1.105 433 F CA 0.864 58.853 58.000 -0.019 0.000 1.239 433 F CB -0.673 38.299 39.000 -0.046 0.000 0.991 433 F HN -0.184 nan 8.300 nan 0.000 0.474 434 V N -0.202 119.413 119.914 -0.499 0.000 2.287 434 V HA -0.344 3.763 4.120 -0.022 0.000 0.248 434 V C 2.082 177.731 176.094 -0.741 0.000 1.053 434 V CA 2.299 64.126 62.300 -0.788 0.000 1.027 434 V CB -1.031 30.160 31.823 -1.053 0.000 0.646 434 V HN 0.434 nan 8.190 nan 0.000 0.447 435 Y N -0.134 120.047 120.300 -0.198 0.000 2.519 435 Y HA 0.042 4.577 4.550 -0.025 0.000 0.287 435 Y C 2.368 178.243 175.900 -0.042 0.000 1.128 435 Y CA 0.544 58.613 58.100 -0.052 0.000 1.282 435 Y CB -0.207 38.374 38.460 0.203 0.000 1.027 435 Y HN 0.337 nan 8.280 nan 0.000 0.551 436 E N -0.268 119.933 120.200 0.001 0.000 2.385 436 E HA 0.017 4.354 4.350 -0.022 0.000 0.194 436 E C 0.058 176.567 176.600 -0.152 0.000 1.013 436 E CA 0.298 56.687 56.400 -0.019 0.000 0.866 436 E CB 0.157 29.872 29.700 0.026 0.000 0.832 436 E HN 0.342 nan 8.360 nan 0.000 0.500 437 N N 1.119 119.604 118.700 -0.359 0.000 2.757 437 N HA 0.088 4.815 4.740 -0.022 0.000 0.296 437 N C -2.213 173.087 175.510 -0.350 0.000 1.874 437 N CA -0.774 52.034 53.050 -0.404 0.000 0.885 437 N CB 1.257 39.296 38.487 -0.747 0.000 1.242 437 N HN 0.089 nan 8.380 nan 0.000 0.488 438 P HA -0.094 nan 4.420 nan 0.000 0.223 438 P C 0.545 177.771 177.300 -0.124 0.000 1.144 438 P CA 1.059 64.061 63.100 -0.163 0.000 0.783 438 P CB 0.461 32.120 31.700 -0.069 0.000 0.771 439 N N -0.080 118.562 118.700 -0.097 0.000 2.398 439 N HA 0.085 4.812 4.740 -0.022 0.000 0.188 439 N C 0.760 176.252 175.510 -0.029 0.000 1.122 439 N CA 0.095 53.116 53.050 -0.049 0.000 0.866 439 N CB -0.124 38.347 38.487 -0.027 0.000 0.970 439 N HN 0.138 nan 8.380 nan 0.000 0.462 440 A N 1.224 124.009 122.820 -0.057 0.000 2.477 440 A HA 0.266 4.573 4.320 -0.022 0.000 0.246 440 A C 1.029 178.649 177.584 0.061 0.000 1.078 440 A CA -0.272 51.783 52.037 0.030 0.000 0.770 440 A CB 0.035 19.069 19.000 0.057 0.000 1.011 440 A HN 0.290 nan 8.150 nan 0.000 0.494 441 T N 0.660 115.276 114.554 0.103 0.000 2.788 441 T HA 0.379 4.716 4.350 -0.022 0.000 0.287 441 T C -1.904 172.897 174.700 0.169 0.000 1.007 441 T CA -1.190 60.978 62.100 0.114 0.000 1.005 441 T CB 0.495 69.428 68.868 0.108 0.000 1.012 441 T HN 0.318 nan 8.240 nan 0.000 0.530 442 P HA -0.024 nan 4.420 nan 0.000 0.216 442 P C 1.623 179.090 177.300 0.278 0.000 1.150 442 P CA 1.472 64.736 63.100 0.273 0.000 0.837 442 P CB -0.296 31.559 31.700 0.260 0.000 0.786 443 A N 0.030 122.974 122.820 0.207 0.000 1.898 443 A HA -0.220 4.087 4.320 -0.022 0.000 0.216 443 A C 2.076 179.770 177.584 0.184 0.000 1.181 443 A CA 1.579 53.725 52.037 0.181 0.000 0.620 443 A CB -1.144 17.936 19.000 0.134 0.000 0.819 443 A HN 0.194 nan 8.150 nan 0.000 0.442 444 E N -0.493 119.817 120.200 0.183 0.000 2.204 444 E HA -0.147 4.190 4.350 -0.022 0.000 0.194 444 E C 2.235 178.974 176.600 0.231 0.000 0.989 444 E CA 0.789 57.301 56.400 0.186 0.000 0.824 444 E CB -0.138 29.683 29.700 0.201 0.000 0.756 444 E HN 0.539 nan 8.360 nan 0.000 0.477 445 R N 0.939 121.623 120.500 0.306 0.000 2.090 445 R HA -0.038 4.289 4.340 -0.022 0.000 0.228 445 R C 2.209 178.741 176.300 0.387 0.000 1.110 445 R CA 0.914 57.243 56.100 0.381 0.000 0.973 445 R CB -0.036 30.484 30.300 0.367 0.000 0.869 445 R HN 0.033 nan 8.270 nan 0.000 0.440 446 K N 0.720 121.356 120.400 0.392 0.000 2.097 446 K HA -0.172 4.135 4.320 -0.022 0.000 0.205 446 K C 2.149 178.899 176.600 0.249 0.000 1.050 446 K CA 1.352 57.885 56.287 0.409 0.000 0.938 446 K CB -0.018 32.666 32.500 0.306 0.000 0.718 446 K HN 0.251 nan 8.250 nan 0.000 0.442 447 Q N 0.208 120.098 119.800 0.149 0.000 2.124 447 Q HA -0.115 4.212 4.340 -0.022 0.000 0.202 447 Q C 2.118 178.101 176.000 -0.028 0.000 0.977 447 Q CA 1.504 57.340 55.803 0.054 0.000 0.850 447 Q CB -0.146 28.614 28.738 0.037 0.000 0.901 447 Q HN 0.329 nan 8.270 nan 0.000 0.429 448 A N 0.824 123.588 122.820 -0.094 0.000 1.898 448 A HA -0.191 4.116 4.320 -0.022 0.000 0.216 448 A C 1.760 179.288 177.584 -0.095 0.000 1.181 448 A CA 1.038 52.879 52.037 -0.327 0.000 0.620 448 A CB -1.075 17.335 19.000 -0.984 0.000 0.819 448 A HN 0.723 nan 8.150 nan 0.000 0.442 449 W N 0.800 122.044 121.300 -0.093 0.000 2.355 449 W HA -0.214 4.258 4.660 -0.314 0.000 0.309 449 W C 2.164 178.637 176.519 -0.077 0.000 1.206 449 W CA 2.049 59.267 57.345 -0.211 0.000 1.284 449 W CB -0.266 28.887 29.460 -0.513 0.000 1.145 449 W HN 0.329 nan 8.180 nan 0.000 0.502 450 R N 1.221 121.633 120.500 -0.146 0.000 2.091 450 R HA -0.146 4.181 4.340 -0.022 0.000 0.238 450 R C 2.501 178.645 176.300 -0.260 0.000 1.136 450 R CA 2.513 58.494 56.100 -0.198 0.000 0.959 450 R CB -1.122 29.166 30.300 -0.021 0.000 0.856 450 R HN 0.154 nan 8.270 nan 0.000 0.437 451 A N 0.114 122.809 122.820 -0.209 0.000 1.898 451 A HA -0.092 4.215 4.320 -0.022 0.000 0.216 451 A C 2.251 179.693 177.584 -0.238 0.000 1.181 451 A CA 1.566 53.489 52.037 -0.190 0.000 0.620 451 A CB -0.531 18.376 19.000 -0.155 0.000 0.819 451 A HN 0.352 nan 8.150 nan 0.000 0.442 452 I N -0.742 119.654 120.570 -0.289 0.000 2.315 452 I HA -0.232 3.925 4.170 -0.022 0.000 0.248 452 I C 2.534 178.457 176.117 -0.323 0.000 1.117 452 I CA 1.668 62.823 61.300 -0.242 0.000 1.404 452 I CB -0.288 37.599 38.000 -0.188 0.000 1.071 452 I HN 0.525 nan 8.210 nan 0.000 0.419 453 E N 1.276 121.089 120.200 -0.644 0.000 2.077 453 E HA -0.235 4.102 4.350 -0.022 0.000 0.193 453 E C 2.338 178.784 176.600 -0.257 0.000 0.989 453 E CA 1.186 57.253 56.400 -0.555 0.000 0.800 453 E CB 0.082 29.358 29.700 -0.706 0.000 0.746 453 E HN 0.352 nan 8.360 nan 0.000 0.452 454 R N 0.240 120.596 120.500 -0.240 0.000 2.148 454 R HA -0.092 4.235 4.340 -0.022 0.000 0.227 454 R C 2.447 178.636 176.300 -0.185 0.000 1.103 454 R CA 1.312 57.306 56.100 -0.178 0.000 0.983 454 R CB -0.096 30.113 30.300 -0.152 0.000 0.874 454 R HN 0.076 nan 8.270 nan 0.000 0.451 455 K N -0.107 120.150 120.400 -0.238 0.000 2.031 455 K HA -0.148 4.159 4.320 -0.022 0.000 0.205 455 K C 1.202 177.559 176.600 -0.405 0.000 1.049 455 K CA 1.393 57.472 56.287 -0.346 0.000 0.939 455 K CB 0.023 32.246 32.500 -0.462 0.000 0.717 455 K HN 0.124 nan 8.250 nan 0.000 0.438 456 Y N -0.249 119.965 120.300 -0.143 0.000 2.490 456 Y HA 0.192 4.764 4.550 0.036 0.000 0.285 456 Y C 0.644 176.491 175.900 -0.088 0.000 1.117 456 Y CA 0.490 58.525 58.100 -0.108 0.000 1.262 456 Y CB 0.509 38.906 38.460 -0.105 0.000 1.043 456 Y HN -0.052 nan 8.280 nan 0.000 0.553 457 M N 1.176 120.786 119.600 0.016 0.000 2.720 457 M HA 0.232 4.699 4.480 -0.022 0.000 0.250 457 M C -2.040 174.203 176.300 -0.095 0.000 1.280 457 M CA -1.267 54.016 55.300 -0.027 0.000 0.579 457 M CB 1.456 34.048 32.600 -0.015 0.000 1.469 457 M HN -0.190 nan 8.290 nan 0.000 0.416 458 P HA -0.148 nan 4.420 nan 0.000 0.221 458 P C 0.845 178.080 177.300 -0.109 0.000 1.145 458 P CA 1.502 64.537 63.100 -0.109 0.000 0.795 458 P CB -0.126 31.514 31.700 -0.100 0.000 0.775 459 T N -4.771 109.719 114.554 -0.107 0.000 3.134 459 T HA 0.184 4.521 4.350 -0.022 0.000 0.260 459 T C 0.634 175.242 174.700 -0.153 0.000 1.027 459 T CA -0.549 61.485 62.100 -0.111 0.000 0.913 459 T CB -0.183 68.635 68.868 -0.084 0.000 1.046 459 T HN 0.007 nan 8.240 nan 0.000 0.553 460 K N 1.697 121.973 120.400 -0.208 0.000 2.436 460 K HA 0.092 4.399 4.320 -0.022 0.000 0.275 460 K C -0.980 175.403 176.600 -0.361 0.000 0.999 460 K CA -0.067 56.021 56.287 -0.332 0.000 0.980 460 K CB 0.322 32.540 32.500 -0.471 0.000 0.919 460 K HN 0.104 nan 8.250 nan 0.000 0.484 461 D N 3.879 124.054 120.400 -0.376 0.000 2.473 461 D HA 0.114 4.741 4.640 -0.022 0.000 0.253 461 D C -0.683 175.504 176.300 -0.189 0.000 1.233 461 D CA -0.410 53.443 54.000 -0.245 0.000 0.908 461 D CB 0.520 41.235 40.800 -0.141 0.000 1.170 461 D HN 0.459 nan 8.370 nan 0.000 0.558 462 Y N 1.494 121.756 120.300 -0.064 0.000 2.471 462 Y HA 0.083 4.607 4.550 -0.043 0.000 0.286 462 Y C 0.916 176.842 175.900 0.043 0.000 1.188 462 Y CA -0.326 57.688 58.100 -0.144 0.000 1.286 462 Y CB -0.275 37.986 38.460 -0.333 0.000 1.072 462 Y HN 0.436 nan 8.280 nan 0.000 0.517 463 D N 0.645 121.176 120.400 0.217 0.000 2.720 463 D HA -0.213 4.414 4.640 -0.022 0.000 0.229 463 D C 1.374 177.799 176.300 0.208 0.000 1.198 463 D CA 1.395 55.522 54.000 0.212 0.000 0.639 463 D CB -1.063 39.905 40.800 0.281 0.000 1.003 463 D HN 0.670 nan 8.370 nan 0.000 0.411 464 G N 0.268 109.152 108.800 0.139 0.000 2.162 464 G HA2 -0.389 3.558 3.960 -0.022 0.000 0.260 464 G HA3 -0.389 3.558 3.960 -0.022 0.000 0.260 464 G C 0.272 175.225 174.900 0.090 0.000 0.976 464 G CA 0.166 45.328 45.100 0.104 0.000 0.655 464 G HN 0.702 nan 8.290 nan 0.000 0.533 465 N N 0.958 119.700 118.700 0.071 0.000 2.406 465 N HA 0.159 4.886 4.740 -0.022 0.000 0.265 465 N C 1.140 176.618 175.510 -0.053 0.000 1.203 465 N CA 0.761 53.815 53.050 0.006 0.000 0.945 465 N CB 0.653 39.042 38.487 -0.163 0.000 1.165 465 N HN 0.359 nan 8.380 nan 0.000 0.485 466 D N 3.322 123.732 120.400 0.017 0.000 2.104 466 D HA -0.262 4.365 4.640 -0.022 0.000 0.194 466 D C 1.533 177.832 176.300 -0.001 0.000 0.994 466 D CA 1.495 55.506 54.000 0.017 0.000 0.830 466 D CB -0.110 40.724 40.800 0.057 0.000 0.959 466 D HN 0.683 nan 8.370 nan 0.000 0.452 467 Y N 0.719 120.961 120.300 -0.097 0.000 2.128 467 Y HA -0.161 4.379 4.550 -0.015 0.000 0.284 467 Y C 1.885 177.638 175.900 -0.244 0.000 1.154 467 Y CA 1.590 59.621 58.100 -0.114 0.000 1.149 467 Y CB -0.356 38.069 38.460 -0.059 0.000 0.976 467 Y HN 0.067 nan 8.280 nan 0.000 0.505 468 L N -0.417 120.516 121.223 -0.484 0.000 2.072 468 L HA -0.125 4.202 4.340 -0.022 0.000 0.205 468 L C 2.473 178.910 176.870 -0.722 0.000 1.079 468 L CA 1.167 55.435 54.840 -0.954 0.000 0.752 468 L CB -0.566 40.522 42.059 -1.620 0.000 0.906 468 L HN 0.114 nan 8.230 nan 0.000 0.436 469 E N 0.602 120.569 120.200 -0.387 0.000 2.153 469 E HA -0.162 4.175 4.350 -0.022 0.000 0.194 469 E C 2.208 178.756 176.600 -0.087 0.000 0.988 469 E CA 0.979 57.305 56.400 -0.124 0.000 0.811 469 E CB -0.067 29.613 29.700 -0.033 0.000 0.746 469 E HN 0.407 nan 8.360 nan 0.000 0.466 470 R N -0.752 119.676 120.500 -0.120 0.000 2.316 470 R HA 0.009 4.336 4.340 -0.022 0.000 0.202 470 R C 0.922 177.200 176.300 -0.037 0.000 1.029 470 R CA 0.675 56.740 56.100 -0.057 0.000 1.018 470 R CB 0.223 30.500 30.300 -0.038 0.000 0.888 470 R HN 0.195 nan 8.270 nan 0.000 0.471 471 G N -0.487 108.259 108.800 -0.090 0.000 2.173 471 G HA2 -0.166 3.781 3.960 -0.022 0.000 0.174 471 G HA3 -0.166 3.781 3.960 -0.022 0.000 0.174 471 G C 0.462 175.341 174.900 -0.035 0.000 1.025 471 G CA -0.186 44.986 45.100 0.121 0.000 0.706 471 G HN 0.450 nan 8.290 nan 0.000 0.499 472 G N -0.400 108.041 108.800 -0.600 0.000 3.042 472 G HA2 0.311 4.258 3.960 -0.022 0.000 0.212 472 G HA3 0.311 4.258 3.960 -0.022 0.000 0.212 472 G C 1.205 175.486 174.900 -1.031 0.000 1.166 472 G CA 0.872 45.278 45.100 -1.156 0.000 0.767 472 G HN 0.526 nan 8.290 nan 0.000 0.546 473 F N 2.012 121.493 119.950 -0.782 0.000 2.192 473 F HA -0.135 4.327 4.527 -0.110 0.000 0.301 473 F C 2.373 177.803 175.800 -0.618 0.000 1.079 473 F CA 1.462 59.135 58.000 -0.546 0.000 1.303 473 F CB -0.033 38.887 39.000 -0.133 0.000 1.024 473 F HN 0.503 nan 8.300 nan 0.000 0.494 474 W N 0.411 121.050 121.300 -1.102 0.000 2.519 474 W HA -0.097 4.530 4.660 -0.054 0.000 0.266 474 W C 1.444 177.525 176.519 -0.730 0.000 1.253 474 W CA 0.723 57.325 57.345 -1.239 0.000 1.274 474 W CB -1.496 26.828 29.460 -1.893 0.000 1.114 474 W HN 0.198 nan 8.180 nan 0.000 0.596 475 Q N 1.557 120.547 119.800 -1.350 0.000 2.291 475 Q HA -0.179 4.148 4.340 -0.022 0.000 0.206 475 Q C 2.173 177.825 176.000 -0.580 0.000 0.976 475 Q CA 2.120 57.353 55.803 -0.950 0.000 0.875 475 Q CB -0.369 27.771 28.738 -0.996 0.000 0.927 475 Q HN 0.529 nan 8.270 nan 0.000 0.450 476 R N 0.141 120.136 120.500 -0.841 0.000 2.313 476 R HA 0.022 4.349 4.340 -0.022 0.000 0.199 476 R C 0.557 176.730 176.300 -0.211 0.000 0.958 476 R CA 0.180 55.834 56.100 -0.743 0.000 1.047 476 R CB 0.105 29.753 30.300 -1.087 0.000 0.955 476 R HN -0.090 nan 8.270 nan 0.000 0.481 477 Q N 1.924 121.631 119.800 -0.155 0.000 2.441 477 Q HA 0.101 4.428 4.340 -0.022 0.000 0.234 477 Q C 0.724 176.863 176.000 0.232 0.000 1.078 477 Q CA -0.126 55.691 55.803 0.023 0.000 0.907 477 Q CB 1.237 29.893 28.738 -0.137 0.000 1.269 477 Q HN 0.377 nan 8.270 nan 0.000 0.502 478 S N 3.221 119.137 115.700 0.360 0.000 2.380 478 S HA -0.315 4.142 4.470 -0.022 0.000 0.229 478 S C 1.155 175.934 174.600 0.298 0.000 1.043 478 S CA 1.939 60.391 58.200 0.420 0.000 1.038 478 S CB -0.606 62.802 63.200 0.347 0.000 0.872 478 S HN 0.847 nan 8.310 nan 0.000 0.456 479 H N 1.840 121.041 119.070 0.219 0.000 2.390 479 H HA 0.035 4.588 4.556 -0.004 0.000 0.298 479 H C 2.029 177.463 175.328 0.176 0.000 1.106 479 H CA 1.640 57.819 56.048 0.219 0.000 1.297 479 H CB -0.744 29.164 29.762 0.244 0.000 1.375 479 H HN 0.419 nan 8.280 nan 0.000 0.509 480 I N -0.463 120.245 120.570 0.231 0.000 2.264 480 I HA -0.331 3.826 4.170 -0.022 0.000 0.248 480 I C 1.596 177.792 176.117 0.131 0.000 1.111 480 I CA 1.452 62.822 61.300 0.117 0.000 1.382 480 I CB -0.255 37.750 38.000 0.008 0.000 1.060 480 I HN 0.225 nan 8.210 nan 0.000 0.418 481 Y N 0.572 120.868 120.300 -0.007 0.000 2.201 481 Y HA -0.179 4.354 4.550 -0.028 0.000 0.292 481 Y C 3.075 179.013 175.900 0.063 0.000 1.119 481 Y CA 1.748 59.828 58.100 -0.034 0.000 1.127 481 Y CB -0.920 37.149 38.460 -0.651 0.000 1.019 481 Y HN 0.224 nan 8.280 nan 0.000 0.514 482 T N -3.658 111.050 114.554 0.257 0.000 2.896 482 T HA 0.002 4.339 4.350 -0.022 0.000 0.263 482 T C 0.598 175.430 174.700 0.220 0.000 1.050 482 T CA 1.282 63.525 62.100 0.239 0.000 1.140 482 T CB -0.483 68.528 68.868 0.240 0.000 0.877 482 T HN 0.100 nan 8.240 nan 0.000 0.457 483 T N 2.083 116.796 114.554 0.264 0.000 3.103 483 T HA 0.715 5.052 4.350 -0.022 0.000 0.352 483 T C -0.229 174.659 174.700 0.313 0.000 1.048 483 T CA -0.648 61.632 62.100 0.299 0.000 1.175 483 T CB 0.873 69.995 68.868 0.424 0.000 1.029 483 T HN 0.581 nan 8.240 nan 0.000 0.498 484 A N 1.993 124.950 122.820 0.229 0.000 2.565 484 A HA 0.520 4.827 4.320 -0.022 0.000 0.237 484 A C 0.713 178.435 177.584 0.230 0.000 1.053 484 A CA 0.366 52.487 52.037 0.139 0.000 0.755 484 A CB -0.804 18.250 19.000 0.089 0.000 0.980 484 A HN 0.914 nan 8.150 nan 0.000 0.506 485 F N -1.341 118.745 119.950 0.227 0.000 2.748 485 F HA -0.221 4.292 4.527 -0.023 0.000 0.370 485 F C 0.344 176.282 175.800 0.230 0.000 0.620 485 F CA 1.503 59.583 58.000 0.133 0.000 1.233 485 F CB -2.257 36.684 39.000 -0.100 0.000 1.708 485 F HN 0.775 nan 8.300 nan 0.000 0.298 486 Y N 1.211 121.686 120.300 0.293 0.000 2.627 486 Y HA 0.457 5.002 4.550 -0.009 0.000 0.347 486 Y C 0.048 176.217 175.900 0.449 0.000 1.099 486 Y CA -0.814 57.453 58.100 0.278 0.000 1.408 486 Y CB -0.256 38.368 38.460 0.273 0.000 1.247 486 Y HN 0.265 nan 8.280 nan 0.000 0.506 487 Y N 3.351 123.813 120.300 0.271 0.000 2.560 487 Y HA -0.035 4.479 4.550 -0.061 0.000 0.308 487 Y C 1.358 177.436 175.900 0.297 0.000 0.945 487 Y CA -0.009 58.231 58.100 0.233 0.000 0.911 487 Y CB -0.656 37.899 38.460 0.159 0.000 1.405 487 Y HN 0.365 nan 8.280 nan 0.000 0.569 488 I N 1.844 122.606 120.570 0.319 0.000 2.454 488 I HA -0.224 3.933 4.170 -0.022 0.000 0.254 488 I C 1.227 177.381 176.117 0.061 0.000 1.156 488 I CA 2.182 63.613 61.300 0.218 0.000 1.433 488 I CB -0.339 37.813 38.000 0.253 0.000 1.082 488 I HN 0.285 nan 8.210 nan 0.000 0.432 489 D N -0.527 119.892 120.400 0.033 0.000 2.158 489 D HA -0.262 4.365 4.640 -0.022 0.000 0.197 489 D C 1.809 178.036 176.300 -0.120 0.000 0.995 489 D CA 1.792 55.731 54.000 -0.100 0.000 0.846 489 D CB -0.395 40.388 40.800 -0.027 0.000 0.941 489 D HN 0.434 nan 8.370 nan 0.000 0.456 490 Y N 0.628 120.943 120.300 0.024 0.000 2.242 490 Y HA -0.137 4.398 4.550 -0.025 0.000 0.291 490 Y C 2.841 178.823 175.900 0.136 0.000 1.137 490 Y CA 1.359 59.474 58.100 0.024 0.000 1.181 490 Y CB -1.083 37.301 38.460 -0.127 0.000 0.989 490 Y HN 0.100 nan 8.280 nan 0.000 0.527 491 T N -1.955 112.801 114.554 0.337 0.000 2.857 491 T HA -0.129 4.208 4.350 -0.022 0.000 0.266 491 T C 1.904 176.693 174.700 0.148 0.000 1.048 491 T CA 1.137 63.428 62.100 0.318 0.000 1.139 491 T CB -0.775 68.308 68.868 0.358 0.000 0.874 491 T HN 0.288 nan 8.240 nan 0.000 0.455 492 L N 1.101 122.231 121.223 -0.156 0.000 2.027 492 L HA 0.073 4.400 4.340 -0.022 0.000 0.206 492 L C 3.367 180.169 176.870 -0.114 0.000 1.074 492 L CA 1.325 55.919 54.840 -0.410 0.000 0.745 492 L CB -0.794 40.868 42.059 -0.660 0.000 0.898 492 L HN 0.385 nan 8.230 nan 0.000 0.433 493 A N -0.624 122.173 122.820 -0.038 0.000 1.969 493 A HA -0.243 4.064 4.320 -0.022 0.000 0.218 493 A C 2.199 179.810 177.584 0.045 0.000 1.169 493 A CA 1.530 53.594 52.037 0.046 0.000 0.635 493 A CB -0.420 18.616 19.000 0.059 0.000 0.810 493 A HN 0.381 nan 8.150 nan 0.000 0.445 494 Q N 0.004 119.816 119.800 0.021 0.000 2.084 494 Q HA -0.121 4.206 4.340 -0.022 0.000 0.202 494 Q C 1.740 177.631 176.000 -0.182 0.000 0.978 494 Q CA 1.623 57.340 55.803 -0.143 0.000 0.844 494 Q CB -0.298 28.374 28.738 -0.110 0.000 0.898 494 Q HN 0.560 nan 8.270 nan 0.000 0.426 495 I N -0.274 120.327 120.570 0.052 0.000 2.286 495 I HA -0.296 3.860 4.170 -0.022 0.000 0.248 495 I C 2.217 178.420 176.117 0.144 0.000 1.115 495 I CA 0.780 62.192 61.300 0.186 0.000 1.392 495 I CB -1.393 36.730 38.000 0.206 0.000 1.065 495 I HN 0.333 nan 8.210 nan 0.000 0.418 496 C N 0.834 120.189 119.300 0.090 0.000 2.453 496 C HA -0.077 4.370 4.460 -0.022 0.000 0.277 496 C C 3.176 178.262 174.990 0.161 0.000 1.262 496 C CA 0.941 60.009 59.018 0.083 0.000 1.718 496 C CB -1.175 26.630 27.740 0.109 0.000 2.031 496 C HN 0.592 nan 8.230 nan 0.000 0.480 497 A N -0.115 122.827 122.820 0.202 0.000 1.933 497 A HA -0.125 4.182 4.320 -0.022 0.000 0.218 497 A C 1.817 179.633 177.584 0.387 0.000 1.175 497 A CA 1.489 53.741 52.037 0.358 0.000 0.628 497 A CB -0.747 18.401 19.000 0.246 0.000 0.814 497 A HN 0.488 nan 8.150 nan 0.000 0.444 498 F N 0.377 120.435 119.950 0.179 0.000 2.216 498 F HA -0.163 4.348 4.527 -0.026 0.000 0.300 498 F C 2.627 178.419 175.800 -0.014 0.000 1.085 498 F CA 1.369 59.327 58.000 -0.070 0.000 1.326 498 F CB -0.762 38.184 39.000 -0.089 0.000 1.027 498 F HN 0.365 nan 8.300 nan 0.000 0.497 499 Q N -1.232 118.678 119.800 0.185 0.000 2.119 499 Q HA -0.157 4.170 4.340 -0.022 0.000 0.201 499 Q C 2.280 178.269 176.000 -0.018 0.000 0.972 499 Q CA 1.423 57.239 55.803 0.023 0.000 0.847 499 Q CB -0.436 28.245 28.738 -0.096 0.000 0.903 499 Q HN 0.368 nan 8.270 nan 0.000 0.433 500 F N -0.962 119.019 119.950 0.051 0.000 2.186 500 F HA -0.212 4.301 4.527 -0.024 0.000 0.299 500 F C 2.078 177.711 175.800 -0.278 0.000 1.090 500 F CA 0.571 58.535 58.000 -0.060 0.000 1.307 500 F CB -0.096 38.910 39.000 0.010 0.000 1.019 500 F HN 0.245 nan 8.300 nan 0.000 0.489 501 W N 1.807 122.955 121.300 -0.254 0.000 2.333 501 W HA -0.247 4.405 4.660 -0.013 0.000 0.316 501 W C 2.523 178.789 176.519 -0.421 0.000 1.215 501 W CA 2.207 59.206 57.345 -0.576 0.000 1.278 501 W CB -0.474 28.330 29.460 -1.093 0.000 1.154 501 W HN -0.138 nan 8.180 nan 0.000 0.486 502 K N 0.292 120.561 120.400 -0.218 0.000 2.032 502 K HA -0.225 4.082 4.320 -0.022 0.000 0.209 502 K C 2.288 178.704 176.600 -0.306 0.000 1.048 502 K CA 1.891 57.964 56.287 -0.358 0.000 0.927 502 K CB -0.407 32.048 32.500 -0.076 0.000 0.712 502 K HN 0.109 nan 8.250 nan 0.000 0.441 503 R N 0.380 120.789 120.500 -0.152 0.000 2.096 503 R HA -0.098 4.229 4.340 -0.022 0.000 0.235 503 R C 2.536 178.798 176.300 -0.064 0.000 1.127 503 R CA 1.685 57.747 56.100 -0.063 0.000 0.968 503 R CB -0.334 29.991 30.300 0.041 0.000 0.861 503 R HN 0.404 nan 8.270 nan 0.000 0.440 504 S N 0.431 116.042 115.700 -0.149 0.000 2.442 504 S HA -0.109 4.348 4.470 -0.022 0.000 0.236 504 S C 1.768 176.342 174.600 -0.043 0.000 1.007 504 S CA 0.817 58.951 58.200 -0.110 0.000 0.965 504 S CB -0.076 62.926 63.200 -0.330 0.000 0.773 504 S HN 0.296 nan 8.310 nan 0.000 0.504 505 R N 0.587 120.931 120.500 -0.259 0.000 2.254 505 R HA 0.249 4.576 4.340 -0.022 0.000 0.195 505 R C 2.098 178.323 176.300 -0.125 0.000 0.957 505 R CA 0.803 56.756 56.100 -0.244 0.000 1.024 505 R CB 0.040 30.019 30.300 -0.536 0.000 0.952 505 R HN 0.602 nan 8.270 nan 0.000 0.484 506 E N 0.226 120.367 120.200 -0.099 0.000 2.102 506 E HA 0.006 4.343 4.350 -0.022 0.000 0.190 506 E C 0.235 176.847 176.600 0.020 0.000 0.971 506 E CA 0.483 56.858 56.400 -0.041 0.000 0.821 506 E CB 0.286 29.961 29.700 -0.042 0.000 0.777 506 E HN 0.006 nan 8.360 nan 0.000 0.460 507 N N -0.608 118.127 118.700 0.058 0.000 2.793 507 N HA -0.021 4.706 4.740 -0.022 0.000 0.251 507 N C -0.709 174.912 175.510 0.185 0.000 1.308 507 N CA -0.152 52.967 53.050 0.115 0.000 0.781 507 N CB 0.170 38.715 38.487 0.097 0.000 1.439 507 N HN 0.003 nan 8.380 nan 0.000 0.562 508 Y N 3.285 123.657 120.300 0.121 0.000 2.114 508 Y HA -0.218 4.319 4.550 -0.022 0.000 0.282 508 Y C 2.326 178.411 175.900 0.307 0.000 1.165 508 Y CA 2.445 60.675 58.100 0.215 0.000 1.148 508 Y CB 0.300 38.856 38.460 0.160 0.000 0.972 508 Y HN 0.570 nan 8.280 nan 0.000 0.504 509 K N 0.326 120.973 120.400 0.412 0.000 2.032 509 K HA -0.296 4.011 4.320 -0.022 0.000 0.209 509 K C 2.214 178.979 176.600 0.276 0.000 1.048 509 K CA 2.031 58.532 56.287 0.356 0.000 0.927 509 K CB -0.360 32.302 32.500 0.271 0.000 0.712 509 K HN 0.534 nan 8.250 nan 0.000 0.441 510 E N -0.222 120.105 120.200 0.213 0.000 2.047 510 E HA -0.189 4.148 4.350 -0.022 0.000 0.191 510 E C 1.826 178.547 176.600 0.202 0.000 0.987 510 E CA 1.041 57.545 56.400 0.175 0.000 0.799 510 E CB -0.164 29.618 29.700 0.137 0.000 0.752 510 E HN 0.446 nan 8.360 nan 0.000 0.449 511 A N 1.866 124.830 122.820 0.239 0.000 1.902 511 A HA -0.200 4.107 4.320 -0.022 0.000 0.217 511 A C 2.067 179.865 177.584 0.357 0.000 1.181 511 A CA 1.317 53.583 52.037 0.382 0.000 0.623 511 A CB -1.330 17.900 19.000 0.383 0.000 0.818 511 A HN 0.754 nan 8.150 nan 0.000 0.443 512 W N 1.238 122.521 121.300 -0.028 0.000 2.358 512 W HA -0.182 4.464 4.660 -0.023 0.000 0.303 512 W C 1.567 178.034 176.519 -0.087 0.000 1.208 512 W CA 1.745 58.871 57.345 -0.366 0.000 1.274 512 W CB -0.361 28.892 29.460 -0.345 0.000 1.138 512 W HN 0.392 nan 8.180 nan 0.000 0.515 513 N N 1.099 119.783 118.700 -0.027 0.000 2.104 513 N HA -0.192 4.535 4.740 -0.022 0.000 0.190 513 N C 1.072 176.525 175.510 -0.095 0.000 1.024 513 N CA 2.034 55.044 53.050 -0.066 0.000 0.853 513 N CB -0.922 37.614 38.487 0.082 0.000 1.008 513 N HN 0.182 nan 8.380 nan 0.000 0.424 514 D N -0.106 120.318 120.400 0.040 0.000 2.144 514 D HA -0.151 4.476 4.640 -0.022 0.000 0.199 514 D C 1.838 178.193 176.300 0.092 0.000 0.984 514 D CA 0.661 54.742 54.000 0.135 0.000 0.834 514 D CB -0.434 40.556 40.800 0.317 0.000 0.955 514 D HN 0.353 nan 8.370 nan 0.000 0.465 515 Y N 1.213 121.363 120.300 -0.251 0.000 2.163 515 Y HA -0.175 4.361 4.550 -0.023 0.000 0.288 515 Y C 2.156 177.734 175.900 -0.536 0.000 1.136 515 Y CA 0.985 58.737 58.100 -0.580 0.000 1.147 515 Y CB -0.369 37.365 38.460 -1.210 0.000 0.987 515 Y HN -0.081 nan 8.280 nan 0.000 0.509 516 L N -0.062 120.754 121.223 -0.679 0.000 2.012 516 L HA -0.194 4.133 4.340 -0.022 0.000 0.210 516 L C 2.211 178.884 176.870 -0.328 0.000 1.073 516 L CA 2.666 57.178 54.840 -0.548 0.000 0.748 516 L CB -1.286 40.490 42.059 -0.471 0.000 0.891 516 L HN 0.278 nan 8.230 nan 0.000 0.431 517 T N -0.144 114.281 114.554 -0.215 0.000 2.788 517 T HA -0.168 4.169 4.350 -0.022 0.000 0.268 517 T C 1.777 176.416 174.700 -0.101 0.000 1.044 517 T CA 1.530 63.561 62.100 -0.114 0.000 1.139 517 T CB -0.375 68.464 68.868 -0.050 0.000 0.867 517 T HN 0.332 nan 8.240 nan 0.000 0.454 518 L N 1.051 122.204 121.223 -0.117 0.000 1.994 518 L HA -0.053 4.274 4.340 -0.022 0.000 0.208 518 L C 2.484 179.311 176.870 -0.072 0.000 1.071 518 L CA 1.626 56.438 54.840 -0.047 0.000 0.745 518 L CB -1.157 40.906 42.059 0.006 0.000 0.892 518 L HN 0.277 nan 8.230 nan 0.000 0.431 519 C N -0.018 119.107 119.300 -0.292 0.000 2.401 519 C HA -0.170 4.277 4.460 -0.022 0.000 0.276 519 C C 2.727 177.555 174.990 -0.269 0.000 1.233 519 C CA 1.101 59.871 59.018 -0.413 0.000 1.753 519 C CB -1.279 26.082 27.740 -0.632 0.000 2.029 519 C HN 0.507 nan 8.230 nan 0.000 0.478 520 R N 0.447 120.838 120.500 -0.182 0.000 2.285 520 R HA -0.087 4.240 4.340 -0.022 0.000 0.213 520 R C 2.027 178.424 176.300 0.162 0.000 1.068 520 R CA 0.675 56.758 56.100 -0.029 0.000 1.004 520 R CB -0.152 30.107 30.300 -0.068 0.000 0.873 520 R HN 0.629 nan 8.270 nan 0.000 0.467 521 Q N -0.179 119.671 119.800 0.083 0.000 2.435 521 Q HA 0.068 4.395 4.340 -0.022 0.000 0.207 521 Q C 1.356 177.329 176.000 -0.044 0.000 0.956 521 Q CA 0.824 56.684 55.803 0.095 0.000 0.917 521 Q CB 0.005 28.748 28.738 0.010 0.000 0.997 521 Q HN 0.413 nan 8.270 nan 0.000 0.497 522 G N 0.832 109.620 108.800 -0.020 0.000 2.652 522 G HA2 -0.342 3.605 3.960 -0.022 0.000 0.318 522 G HA3 -0.342 3.605 3.960 -0.022 0.000 0.318 522 G C 0.660 175.427 174.900 -0.222 0.000 1.295 522 G CA 0.253 45.263 45.100 -0.150 0.000 0.999 522 G HN 0.516 nan 8.290 nan 0.000 0.548 523 G N -0.466 108.108 108.800 -0.377 0.000 3.605 523 G HA2 0.463 4.410 3.960 -0.022 0.000 0.277 523 G HA3 0.463 4.410 3.960 -0.022 0.000 0.277 523 G C 1.502 176.000 174.900 -0.670 0.000 1.093 523 G CA 1.362 46.277 45.100 -0.307 0.000 0.821 523 G HN 1.729 nan 8.290 nan 0.000 0.532 524 S N -0.427 114.628 115.700 -1.075 0.000 2.547 524 S HA 0.167 4.624 4.470 -0.022 0.000 0.235 524 S C 0.800 174.965 174.600 -0.726 0.000 0.980 524 S CA 0.337 57.581 58.200 -1.593 0.000 0.941 524 S CB 0.156 62.709 63.200 -1.078 0.000 0.763 524 S HN 0.332 nan 8.310 nan 0.000 0.532 525 K N 1.189 121.357 120.400 -0.386 0.000 2.508 525 K HA 0.517 4.824 4.320 -0.022 0.000 0.260 525 K C -3.144 173.413 176.600 -0.070 0.000 0.949 525 K CA -2.435 53.754 56.287 -0.164 0.000 0.834 525 K CB 2.116 34.556 32.500 -0.101 0.000 1.365 525 K HN -0.032 nan 8.250 nan 0.000 0.437 526 P HA 0.012 nan 4.420 nan 0.000 0.276 526 P C 0.423 177.802 177.300 0.132 0.000 1.252 526 P CA -0.438 62.706 63.100 0.073 0.000 0.802 526 P CB 0.517 32.261 31.700 0.073 0.000 1.035 527 F N 2.264 122.253 119.950 0.065 0.000 2.045 527 F HA -0.316 4.200 4.527 -0.018 0.000 0.297 527 F C 2.280 178.129 175.800 0.082 0.000 1.114 527 F CA 3.423 61.480 58.000 0.095 0.000 1.207 527 F CB -1.671 37.441 39.000 0.187 0.000 0.964 527 F HN 0.412 nan 8.300 nan 0.000 0.486 528 T N -2.377 112.111 114.554 -0.109 0.000 2.833 528 T HA -0.205 4.132 4.350 -0.022 0.000 0.269 528 T C 1.759 176.354 174.700 -0.175 0.000 1.054 528 T CA 1.683 63.640 62.100 -0.239 0.000 1.135 528 T CB -0.675 68.182 68.868 -0.019 0.000 0.869 528 T HN 0.549 nan 8.240 nan 0.000 0.466 529 E N 0.792 120.940 120.200 -0.086 0.000 2.112 529 E HA 0.105 4.442 4.350 -0.022 0.000 0.190 529 E C 2.210 178.764 176.600 -0.078 0.000 0.979 529 E CA 0.651 57.013 56.400 -0.063 0.000 0.814 529 E CB -0.229 29.454 29.700 -0.029 0.000 0.762 529 E HN 0.474 nan 8.360 nan 0.000 0.460 530 L N 0.496 121.669 121.223 -0.083 0.000 2.093 530 L HA -0.163 4.164 4.340 -0.022 0.000 0.208 530 L C 2.413 179.222 176.870 -0.102 0.000 1.085 530 L CA 0.594 55.400 54.840 -0.057 0.000 0.755 530 L CB -0.325 41.735 42.059 0.002 0.000 0.904 530 L HN 0.054 nan 8.230 nan 0.000 0.435 531 V N -0.323 119.449 119.914 -0.237 0.000 2.343 531 V HA -0.248 3.859 4.120 -0.022 0.000 0.247 531 V C 2.708 178.713 176.094 -0.149 0.000 1.051 531 V CA 1.548 63.695 62.300 -0.255 0.000 1.036 531 V CB -0.591 30.965 31.823 -0.447 0.000 0.654 531 V HN 0.419 nan 8.190 nan 0.000 0.451 532 R N -0.240 120.185 120.500 -0.125 0.000 2.092 532 R HA -0.042 4.285 4.340 -0.022 0.000 0.231 532 R C 2.230 178.503 176.300 -0.046 0.000 1.119 532 R CA 0.965 57.020 56.100 -0.076 0.000 0.970 532 R CB -1.131 29.134 30.300 -0.059 0.000 0.864 532 R HN 0.445 nan 8.270 nan 0.000 0.440 533 V N 1.293 121.186 119.914 -0.035 0.000 2.392 533 V HA -0.203 3.904 4.120 -0.022 0.000 0.249 533 V C 2.131 178.234 176.094 0.016 0.000 1.059 533 V CA 1.966 64.261 62.300 -0.007 0.000 1.051 533 V CB -0.649 31.173 31.823 -0.001 0.000 0.658 533 V HN 0.320 nan 8.190 nan 0.000 0.455 534 A N -0.574 122.259 122.820 0.021 0.000 2.275 534 A HA 0.130 4.437 4.320 -0.022 0.000 0.212 534 A C 1.104 178.674 177.584 -0.024 0.000 1.201 534 A CA 0.587 52.668 52.037 0.074 0.000 0.843 534 A CB -0.661 18.443 19.000 0.173 0.000 0.873 534 A HN 0.656 nan 8.150 nan 0.000 0.492 535 N N -1.169 117.505 118.700 -0.044 0.000 2.727 535 N HA -0.146 4.581 4.740 -0.022 0.000 0.249 535 N C -0.561 174.878 175.510 -0.118 0.000 1.048 535 N CA 0.648 53.661 53.050 -0.063 0.000 0.714 535 N CB -1.812 36.656 38.487 -0.032 0.000 0.959 535 N HN 0.515 nan 8.380 nan 0.000 0.544 536 L N 0.073 121.205 121.223 -0.152 0.000 2.387 536 L HA 0.503 4.830 4.340 -0.022 0.000 0.266 536 L C 0.857 177.653 176.870 -0.123 0.000 1.059 536 L CA -1.054 53.672 54.840 -0.189 0.000 0.801 536 L CB 0.714 42.638 42.059 -0.226 0.000 1.223 536 L HN 0.041 nan 8.230 nan 0.000 0.456 537 I N 1.102 121.613 120.570 -0.098 0.000 2.342 537 I HA 0.087 4.244 4.170 -0.022 0.000 0.291 537 I C 0.616 176.701 176.117 -0.053 0.000 1.010 537 I CA 0.156 61.422 61.300 -0.057 0.000 1.308 537 I CB 1.137 39.118 38.000 -0.031 0.000 1.400 537 I HN 0.542 nan 8.210 nan 0.000 0.488 538 S N 8.983 124.656 115.700 -0.044 0.000 2.552 538 S HA 0.136 4.593 4.470 -0.022 0.000 0.289 538 S C -1.047 173.551 174.600 -0.003 0.000 1.304 538 S CA -0.799 57.379 58.200 -0.036 0.000 1.063 538 S CB 0.573 63.791 63.200 0.029 0.000 0.848 538 S HN 0.493 nan 8.310 nan 0.000 0.499 539 P HA -0.028 nan 4.420 nan 0.000 0.230 539 P C 0.608 177.834 177.300 -0.123 0.000 1.158 539 P CA 0.886 63.913 63.100 -0.122 0.000 0.769 539 P CB -0.060 31.439 31.700 -0.335 0.000 0.807 540 F N 0.279 120.278 119.950 0.080 0.000 2.789 540 F HA 0.191 4.705 4.527 -0.021 0.000 0.300 540 F C 1.376 177.237 175.800 0.101 0.000 1.132 540 F CA -0.402 57.659 58.000 0.101 0.000 1.404 540 F CB -0.394 38.647 39.000 0.069 0.000 1.114 540 F HN -0.059 nan 8.300 nan 0.000 0.584 541 E N 1.170 121.499 120.200 0.214 0.000 2.313 541 E HA 0.033 4.370 4.350 -0.022 0.000 0.276 541 E C -0.525 176.148 176.600 0.122 0.000 1.031 541 E CA -0.737 55.748 56.400 0.142 0.000 0.857 541 E CB 0.539 30.289 29.700 0.084 0.000 1.040 541 E HN -0.036 nan 8.360 nan 0.000 0.408 542 D N 2.848 123.311 120.400 0.105 0.000 2.525 542 D HA 0.099 4.726 4.640 -0.022 0.000 0.235 542 D C 1.050 177.382 176.300 0.053 0.000 1.137 542 D CA 1.615 55.667 54.000 0.087 0.000 0.868 542 D CB 0.894 41.738 40.800 0.072 0.000 1.180 542 D HN 0.799 nan 8.370 nan 0.000 0.465 543 G N 1.490 110.311 108.800 0.034 0.000 2.267 543 G HA2 -0.404 3.543 3.960 -0.022 0.000 0.257 543 G HA3 -0.404 3.543 3.960 -0.022 0.000 0.257 543 G C 1.525 176.406 174.900 -0.032 0.000 0.998 543 G CA 0.437 45.527 45.100 -0.017 0.000 0.620 543 G HN 0.652 nan 8.290 nan 0.000 0.529 544 C N 0.199 119.506 119.300 0.012 0.000 2.436 544 C HA 0.104 4.551 4.460 -0.022 0.000 0.277 544 C C 2.951 177.946 174.990 0.008 0.000 1.241 544 C CA 2.268 61.297 59.018 0.018 0.000 1.721 544 C CB -1.203 26.567 27.740 0.051 0.000 2.043 544 C HN 0.601 nan 8.230 nan 0.000 0.472 545 V N 2.394 122.324 119.914 0.026 0.000 2.252 545 V HA -0.329 3.778 4.120 -0.022 0.000 0.249 545 V C 2.683 178.714 176.094 -0.105 0.000 1.056 545 V CA 2.698 65.005 62.300 0.013 0.000 1.022 545 V CB -1.187 30.649 31.823 0.023 0.000 0.641 545 V HN 0.816 nan 8.190 nan 0.000 0.445 546 Q N 1.177 120.799 119.800 -0.296 0.000 2.079 546 Q HA -0.194 4.133 4.340 -0.022 0.000 0.200 546 Q C 2.245 178.131 176.000 -0.190 0.000 0.974 546 Q CA 2.289 57.845 55.803 -0.413 0.000 0.840 546 Q CB -0.696 27.592 28.738 -0.750 0.000 0.898 546 Q HN 0.691 nan 8.270 nan 0.000 0.430 547 S N 0.696 116.319 115.700 -0.129 0.000 2.356 547 S HA -0.120 4.337 4.470 -0.022 0.000 0.223 547 S C 2.093 176.657 174.600 -0.060 0.000 1.032 547 S CA 1.138 59.292 58.200 -0.075 0.000 1.005 547 S CB -0.849 62.322 63.200 -0.049 0.000 0.867 547 S HN 0.253 nan 8.310 nan 0.000 0.449 548 V N 1.543 121.431 119.914 -0.044 0.000 2.295 548 V HA -0.097 4.010 4.120 -0.022 0.000 0.246 548 V C 2.649 178.670 176.094 -0.122 0.000 1.049 548 V CA 1.616 63.895 62.300 -0.034 0.000 1.024 548 V CB -0.889 30.966 31.823 0.054 0.000 0.648 548 V HN 0.506 nan 8.190 nan 0.000 0.447 549 V N 1.034 120.881 119.914 -0.112 0.000 2.490 549 V HA -0.144 3.963 4.120 -0.022 0.000 0.250 549 V C 2.415 178.416 176.094 -0.155 0.000 1.061 549 V CA 2.276 64.472 62.300 -0.173 0.000 1.064 549 V CB -0.712 31.066 31.823 -0.076 0.000 0.670 549 V HN 0.563 nan 8.190 nan 0.000 0.461 550 G N -0.329 108.410 108.800 -0.101 0.000 2.440 550 G HA2 -0.198 3.749 3.960 -0.022 0.000 0.218 550 G HA3 -0.198 3.749 3.960 -0.022 0.000 0.218 550 G C 1.559 176.430 174.900 -0.049 0.000 1.154 550 G CA 0.862 45.923 45.100 -0.064 0.000 0.767 550 G HN 0.677 nan 8.290 nan 0.000 0.552 551 G N 0.776 109.543 108.800 -0.056 0.000 2.403 551 G HA2 -0.088 3.859 3.960 -0.022 0.000 0.216 551 G HA3 -0.088 3.859 3.960 -0.022 0.000 0.216 551 G C 1.645 176.544 174.900 -0.003 0.000 1.154 551 G CA 0.777 45.878 45.100 0.003 0.000 0.784 551 G HN 0.321 nan 8.290 nan 0.000 0.538 552 I N 1.220 121.665 120.570 -0.208 0.000 2.202 552 I HA -0.111 4.046 4.170 -0.022 0.000 0.242 552 I C 2.487 178.522 176.117 -0.137 0.000 1.091 552 I CA 1.330 62.401 61.300 -0.381 0.000 1.368 552 I CB -1.175 36.296 38.000 -0.880 0.000 1.058 552 I HN 0.385 nan 8.210 nan 0.000 0.410 553 E N 1.255 121.387 120.200 -0.113 0.000 2.085 553 E HA -0.196 4.141 4.350 -0.022 0.000 0.194 553 E C 2.329 178.953 176.600 0.040 0.000 0.994 553 E CA 1.531 57.912 56.400 -0.032 0.000 0.801 553 E CB -0.286 29.394 29.700 -0.034 0.000 0.743 553 E HN 0.457 nan 8.360 nan 0.000 0.453 554 G N 0.413 109.246 108.800 0.055 0.000 2.440 554 G HA2 -0.307 3.640 3.960 -0.022 0.000 0.218 554 G HA3 -0.307 3.640 3.960 -0.022 0.000 0.218 554 G C 1.210 176.202 174.900 0.153 0.000 1.154 554 G CA 0.768 45.921 45.100 0.088 0.000 0.767 554 G HN 0.523 nan 8.290 nan 0.000 0.552 555 W N 1.157 122.491 121.300 0.058 0.000 2.379 555 W HA 0.047 4.693 4.660 -0.024 0.000 0.307 555 W C 2.386 178.991 176.519 0.144 0.000 1.200 555 W CA 1.141 58.571 57.345 0.141 0.000 1.297 555 W CB -0.274 29.339 29.460 0.255 0.000 1.140 555 W HN 0.116 nan 8.180 nan 0.000 0.507 556 L N 0.884 122.291 121.223 0.306 0.000 2.042 556 L HA -0.291 4.036 4.340 -0.022 0.000 0.210 556 L C 1.931 178.862 176.870 0.101 0.000 1.076 556 L CA 1.468 56.436 54.840 0.214 0.000 0.749 556 L CB -1.051 41.107 42.059 0.165 0.000 0.893 556 L HN 0.021 nan 8.230 nan 0.000 0.432 557 N N -0.482 118.248 118.700 0.050 0.000 2.571 557 N HA -0.087 4.640 4.740 -0.022 0.000 0.189 557 N C 1.808 177.287 175.510 -0.052 0.000 1.154 557 N CA 1.164 54.222 53.050 0.014 0.000 0.907 557 N CB 0.046 38.544 38.487 0.019 0.000 0.977 557 N HN 0.388 nan 8.380 nan 0.000 0.449 558 S N -1.453 114.168 115.700 -0.132 0.000 2.517 558 S HA 0.137 4.594 4.470 -0.022 0.000 0.214 558 S C 0.705 175.153 174.600 -0.253 0.000 0.991 558 S CA -0.373 57.721 58.200 -0.178 0.000 0.906 558 S CB 0.178 63.261 63.200 -0.195 0.000 0.789 558 S HN -0.154 nan 8.310 nan 0.000 0.513 559 V N 3.145 122.869 119.914 -0.316 0.000 2.546 559 V HA 0.309 4.416 4.120 -0.022 0.000 0.284 559 V C 0.084 176.021 176.094 -0.261 0.000 1.050 559 V CA -0.641 61.460 62.300 -0.331 0.000 0.981 559 V CB 1.388 32.983 31.823 -0.380 0.000 0.990 559 V HN 0.343 nan 8.190 nan 0.000 0.474 560 D N 3.862 124.119 120.400 -0.238 0.000 2.558 560 D HA 0.016 4.643 4.640 -0.022 0.000 0.221 560 D C 1.112 177.248 176.300 -0.273 0.000 1.143 560 D CA -0.254 53.624 54.000 -0.202 0.000 1.010 560 D CB 0.466 41.180 40.800 -0.145 0.000 1.068 560 D HN 0.742 nan 8.370 nan 0.000 0.511 561 D N 1.508 121.673 120.400 -0.392 0.000 2.178 561 D HA -0.237 4.390 4.640 -0.022 0.000 0.201 561 D C 1.110 177.282 176.300 -0.212 0.000 0.980 561 D CA 0.799 54.501 54.000 -0.496 0.000 0.842 561 D CB -0.043 40.250 40.800 -0.846 0.000 0.948 561 D HN 0.464 nan 8.370 nan 0.000 0.472 562 Q N 0.340 120.056 119.800 -0.140 0.000 2.364 562 Q HA -0.045 4.282 4.340 -0.022 0.000 0.207 562 Q C 1.688 177.643 176.000 -0.075 0.000 0.970 562 Q CA 1.256 57.019 55.803 -0.067 0.000 0.888 562 Q CB 0.020 28.729 28.738 -0.049 0.000 0.951 562 Q HN 0.439 nan 8.270 nan 0.000 0.469 563 S N -0.751 114.880 115.700 -0.114 0.000 2.572 563 S HA 0.262 4.719 4.470 -0.022 0.000 0.228 563 S C 0.231 174.741 174.600 -0.151 0.000 0.963 563 S CA -0.413 57.722 58.200 -0.109 0.000 0.939 563 S CB 0.158 63.297 63.200 -0.101 0.000 0.804 563 S HN 0.195 nan 8.310 nan 0.000 0.480 564 L N 0.000 121.101 121.223 -0.203 0.000 2.949 564 L HA 0.000 4.327 4.340 -0.022 0.000 0.249 564 L CA 0.000 54.635 54.840 -0.341 0.000 0.813 564 L CB 0.000 41.877 42.059 -0.304 0.000 0.961 564 L HN 0.000 nan 8.230 nan 0.000 0.502