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 3ahm_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 0.000 176.541 176.300 0.402 0.000 1.140 1 M CA 0.000 55.511 55.300 0.351 0.000 0.988 1 M CB 0.000 32.824 32.600 0.374 0.000 1.302 2 K N -0.127 120.373 120.400 0.168 0.000 2.095 2 K HA 0.460 4.766 4.320 -0.023 0.000 0.252 2 K C 0.633 177.047 176.600 -0.310 0.000 0.977 2 K CA -0.560 55.731 56.287 0.006 0.000 0.900 2 K CB 1.375 33.858 32.500 -0.029 0.000 1.060 2 K HN 0.537 nan 8.250 nan 0.000 0.449 3 F N 2.286 121.810 119.950 -0.710 0.000 2.087 3 F HA -0.314 4.200 4.527 -0.022 0.000 0.299 3 F C 2.256 177.662 175.800 -0.657 0.000 1.100 3 F CA 2.433 59.690 58.000 -1.238 0.000 1.226 3 F CB -0.440 38.225 39.000 -0.558 0.000 0.983 3 F HN 0.663 nan 8.300 nan 0.000 0.479 4 S N -0.594 114.893 115.700 -0.355 0.000 2.440 4 S HA -0.239 4.217 4.470 -0.023 0.000 0.238 4 S C 1.572 176.030 174.600 -0.236 0.000 1.010 4 S CA 1.576 59.608 58.200 -0.280 0.000 0.972 4 S CB -0.799 62.351 63.200 -0.083 0.000 0.774 4 S HN 0.706 nan 8.310 nan 0.000 0.501 5 E N -0.036 120.058 120.200 -0.176 0.000 2.474 5 E HA 0.199 4.535 4.350 -0.023 0.000 0.194 5 E C -0.656 175.990 176.600 0.076 0.000 1.041 5 E CA -0.439 55.950 56.400 -0.017 0.000 0.874 5 E CB 0.022 29.755 29.700 0.054 0.000 0.914 5 E HN 0.429 nan 8.360 nan 0.000 0.498 6 F N 2.145 121.867 119.950 -0.380 0.000 2.602 6 F HA 0.024 4.537 4.527 -0.024 0.000 0.385 6 F C 1.141 176.855 175.800 -0.144 0.000 1.063 6 F CA -0.291 57.418 58.000 -0.486 0.000 1.233 6 F CB 0.006 38.532 39.000 -0.791 0.000 1.067 6 F HN -0.157 nan 8.300 nan 0.000 0.564 7 R N 4.530 125.164 120.500 0.224 0.000 2.288 7 R HA 0.089 4.415 4.340 -0.023 0.000 0.330 7 R C -1.118 175.322 176.300 0.232 0.000 1.069 7 R CA -0.265 55.956 56.100 0.202 0.000 0.941 7 R CB -0.013 30.387 30.300 0.167 0.000 0.998 7 R HN 0.598 nan 8.270 nan 0.000 0.452 8 Y N 3.052 123.444 120.300 0.153 0.000 2.334 8 Y HA 0.296 4.832 4.550 -0.023 0.000 0.328 8 Y C -0.804 175.198 175.900 0.170 0.000 1.130 8 Y CA -0.534 57.686 58.100 0.199 0.000 1.163 8 Y CB 1.240 39.891 38.460 0.319 0.000 1.207 8 Y HN 0.634 nan 8.280 nan 0.000 0.471 9 E N 5.862 125.520 120.200 -0.904 0.000 2.343 9 E HA 0.194 4.529 4.350 -0.023 0.000 0.288 9 E C -1.378 174.763 176.600 -0.766 0.000 0.907 9 E CA -0.900 55.131 56.400 -0.615 0.000 0.792 9 E CB 1.067 30.625 29.700 -0.235 0.000 1.275 9 E HN 0.845 nan 8.360 nan 0.000 0.402 10 R N 4.757 124.900 120.500 -0.594 0.000 2.504 10 R HA 0.092 4.418 4.340 -0.023 0.000 0.291 10 R C -2.156 173.975 176.300 -0.281 0.000 0.974 10 R CA -0.579 55.255 56.100 -0.442 0.000 1.077 10 R CB 0.202 30.183 30.300 -0.532 0.000 0.926 10 R HN 0.226 nan 8.270 nan 0.000 0.407 11 P HA -0.031 nan 4.420 nan 0.000 0.269 11 P C -1.048 176.321 177.300 0.115 0.000 1.209 11 P CA -0.096 63.074 63.100 0.117 0.000 0.776 11 P CB 0.506 32.444 31.700 0.397 0.000 0.876 12 N N 3.701 122.460 118.700 0.098 0.000 2.469 12 N HA 0.063 4.789 4.740 -0.023 0.000 0.239 12 N C 0.956 176.537 175.510 0.118 0.000 1.053 12 N CA -0.134 52.961 53.050 0.076 0.000 0.937 12 N CB 0.224 38.729 38.487 0.030 0.000 1.163 12 N HN 0.160 nan 8.380 nan 0.000 0.509 13 I N 2.263 122.927 120.570 0.156 0.000 2.226 13 I HA -0.200 3.956 4.170 -0.023 0.000 0.245 13 I C 1.944 178.077 176.117 0.027 0.000 1.100 13 I CA 1.028 62.379 61.300 0.085 0.000 1.374 13 I CB -0.619 37.423 38.000 0.070 0.000 1.057 13 I HN 0.541 nan 8.210 nan 0.000 0.413 14 E N 1.239 121.459 120.200 0.033 0.000 2.058 14 E HA -0.211 4.125 4.350 -0.023 0.000 0.194 14 E C 2.162 178.772 176.600 0.017 0.000 0.997 14 E CA 1.206 57.616 56.400 0.016 0.000 0.801 14 E CB -0.221 29.489 29.700 0.017 0.000 0.746 14 E HN 0.523 nan 8.360 nan 0.000 0.450 15 K N 0.324 120.739 120.400 0.025 0.000 2.155 15 K HA -0.096 4.210 4.320 -0.023 0.000 0.203 15 K C 2.171 178.792 176.600 0.034 0.000 1.052 15 K CA 0.462 56.765 56.287 0.026 0.000 0.948 15 K CB -0.139 32.376 32.500 0.025 0.000 0.728 15 K HN -0.001 nan 8.250 nan 0.000 0.448 16 L N 2.035 123.280 121.223 0.037 0.000 2.005 16 L HA -0.157 4.169 4.340 -0.023 0.000 0.207 16 L C 1.753 178.645 176.870 0.037 0.000 1.072 16 L CA 1.849 56.713 54.840 0.039 0.000 0.744 16 L CB -0.328 41.734 42.059 0.006 0.000 0.895 16 L HN -0.039 nan 8.230 nan 0.000 0.433 17 K N -0.250 120.143 120.400 -0.012 0.000 2.063 17 K HA -0.163 4.143 4.320 -0.023 0.000 0.208 17 K C 2.063 178.694 176.600 0.052 0.000 1.048 17 K CA 1.493 57.773 56.287 -0.012 0.000 0.928 17 K CB -0.459 32.015 32.500 -0.043 0.000 0.713 17 K HN 0.526 nan 8.250 nan 0.000 0.442 18 A N 1.174 124.016 122.820 0.038 0.000 1.855 18 A HA -0.140 4.166 4.320 -0.023 0.000 0.215 18 A C 2.278 179.889 177.584 0.045 0.000 1.191 18 A CA 1.845 53.904 52.037 0.037 0.000 0.613 18 A CB -0.574 18.440 19.000 0.022 0.000 0.829 18 A HN 0.183 nan 8.150 nan 0.000 0.442 19 S N -1.209 114.519 115.700 0.047 0.000 2.382 19 S HA -0.111 4.345 4.470 -0.023 0.000 0.228 19 S C 1.648 176.262 174.600 0.023 0.000 1.027 19 S CA 1.383 59.600 58.200 0.028 0.000 0.991 19 S CB -0.491 62.725 63.200 0.027 0.000 0.823 19 S HN 0.553 nan 8.310 nan 0.000 0.469 20 F N 2.305 122.211 119.950 -0.075 0.000 2.075 20 F HA -0.159 4.354 4.527 -0.023 0.000 0.297 20 F C 2.634 178.384 175.800 -0.083 0.000 1.113 20 F CA 1.763 59.700 58.000 -0.105 0.000 1.218 20 F CB -0.436 38.483 39.000 -0.135 0.000 0.984 20 F HN 0.099 nan 8.300 nan 0.000 0.472 21 Q N 0.206 120.100 119.800 0.157 0.000 2.124 21 Q HA -0.210 4.116 4.340 -0.023 0.000 0.202 21 Q C 2.023 178.023 176.000 0.000 0.000 0.977 21 Q CA 1.668 57.521 55.803 0.083 0.000 0.850 21 Q CB -0.395 28.392 28.738 0.082 0.000 0.901 21 Q HN 0.362 nan 8.270 nan 0.000 0.429 22 Q N -0.637 119.155 119.800 -0.014 0.000 2.079 22 Q HA 0.011 4.337 4.340 -0.023 0.000 0.200 22 Q C 1.971 177.935 176.000 -0.059 0.000 0.974 22 Q CA 1.552 57.340 55.803 -0.024 0.000 0.840 22 Q CB -0.602 28.126 28.738 -0.017 0.000 0.898 22 Q HN 0.494 nan 8.270 nan 0.000 0.430 23 A N 0.531 123.272 122.820 -0.133 0.000 1.969 23 A HA -0.118 4.187 4.320 -0.023 0.000 0.218 23 A C 2.107 179.591 177.584 -0.167 0.000 1.169 23 A CA 1.007 52.937 52.037 -0.180 0.000 0.635 23 A CB -0.501 18.312 19.000 -0.311 0.000 0.810 23 A HN 0.313 nan 8.150 nan 0.000 0.445 24 L N -0.169 120.923 121.223 -0.218 0.000 2.056 24 L HA -0.165 4.161 4.340 -0.023 0.000 0.207 24 L C 2.416 179.329 176.870 0.072 0.000 1.078 24 L CA 2.179 56.955 54.840 -0.107 0.000 0.749 24 L CB -0.671 41.333 42.059 -0.090 0.000 0.901 24 L HN 0.483 nan 8.230 nan 0.000 0.433 25 Q N -1.257 118.567 119.800 0.040 0.000 2.170 25 Q HA -0.159 4.167 4.340 -0.023 0.000 0.203 25 Q C 2.170 178.214 176.000 0.074 0.000 0.976 25 Q CA 1.626 57.469 55.803 0.066 0.000 0.858 25 Q CB -0.067 28.694 28.738 0.038 0.000 0.907 25 Q HN 0.523 nan 8.270 nan 0.000 0.433 26 S N 0.249 115.983 115.700 0.057 0.000 2.402 26 S HA -0.118 4.338 4.470 -0.023 0.000 0.229 26 S C 1.383 176.039 174.600 0.094 0.000 1.021 26 S CA 0.712 58.943 58.200 0.051 0.000 0.974 26 S CB -0.216 62.997 63.200 0.022 0.000 0.800 26 S HN 0.377 nan 8.310 nan 0.000 0.484 27 F N 2.446 122.393 119.950 -0.005 0.000 2.084 27 F HA -0.133 4.381 4.527 -0.023 0.000 0.296 27 F C 2.392 178.245 175.800 0.087 0.000 1.111 27 F CA 1.535 59.561 58.000 0.043 0.000 1.224 27 F CB -0.446 38.581 39.000 0.045 0.000 0.991 27 F HN 0.141 nan 8.300 nan 0.000 0.471 28 Q N 0.030 119.977 119.800 0.245 0.000 2.167 28 Q HA -0.165 4.161 4.340 -0.023 0.000 0.202 28 Q C 1.653 177.683 176.000 0.049 0.000 0.970 28 Q CA 1.477 57.364 55.803 0.141 0.000 0.855 28 Q CB -0.191 28.655 28.738 0.180 0.000 0.911 28 Q HN 0.445 nan 8.270 nan 0.000 0.438 29 K N 0.267 120.694 120.400 0.046 0.000 2.444 29 K HA 0.220 4.526 4.320 -0.023 0.000 0.193 29 K C 0.196 176.812 176.600 0.027 0.000 1.024 29 K CA -0.178 56.130 56.287 0.034 0.000 1.077 29 K CB 0.506 33.024 32.500 0.031 0.000 0.833 29 K HN 0.051 nan 8.250 nan 0.000 0.517 30 A N 1.565 124.386 122.820 0.003 0.000 2.498 30 A HA 0.024 4.330 4.320 -0.023 0.000 0.239 30 A C 1.130 178.755 177.584 0.069 0.000 1.068 30 A CA 0.099 52.125 52.037 -0.018 0.000 0.766 30 A CB 0.239 19.168 19.000 -0.118 0.000 1.003 30 A HN 0.309 nan 8.150 nan 0.000 0.497 31 S N 0.746 116.441 115.700 -0.008 0.000 2.575 31 S HA 0.166 4.622 4.470 -0.023 0.000 0.215 31 S C 0.257 174.766 174.600 -0.152 0.000 0.966 31 S CA 0.259 58.483 58.200 0.039 0.000 0.911 31 S CB -0.651 62.553 63.200 0.006 0.000 0.780 31 S HN 1.074 nan 8.310 nan 0.000 0.514 32 N N -0.880 117.470 118.700 -0.583 0.000 3.116 32 N HA 0.604 5.330 4.740 -0.023 0.000 0.244 32 N C 0.410 175.214 175.510 -1.177 0.000 1.485 32 N CA -0.367 52.006 53.050 -1.128 0.000 0.884 32 N CB 0.512 38.708 38.487 -0.484 0.000 1.415 32 N HN -0.049 nan 8.380 nan 0.000 0.524 33 A N -0.108 122.134 122.820 -0.963 0.000 1.902 33 A HA -0.196 4.110 4.320 -0.023 0.000 0.217 33 A C 1.684 179.149 177.584 -0.198 0.000 1.181 33 A CA 1.904 53.684 52.037 -0.428 0.000 0.623 33 A CB -1.156 17.736 19.000 -0.180 0.000 0.818 33 A HN 0.855 nan 8.150 nan 0.000 0.443 34 E N 0.147 120.234 120.200 -0.189 0.000 2.110 34 E HA -0.246 4.090 4.350 -0.023 0.000 0.193 34 E C 1.581 178.137 176.600 -0.072 0.000 0.988 34 E CA 1.399 57.743 56.400 -0.093 0.000 0.804 34 E CB -0.475 29.170 29.700 -0.092 0.000 0.745 34 E HN 0.747 nan 8.360 nan 0.000 0.458 35 E N 0.745 120.866 120.200 -0.132 0.000 2.152 35 E HA -0.150 4.186 4.350 -0.023 0.000 0.192 35 E C 2.276 178.840 176.600 -0.061 0.000 0.983 35 E CA 0.869 57.213 56.400 -0.092 0.000 0.818 35 E CB -0.029 29.600 29.700 -0.118 0.000 0.758 35 E HN 0.421 nan 8.360 nan 0.000 0.467 36 Q N 0.569 120.302 119.800 -0.111 0.000 2.083 36 Q HA -0.111 4.215 4.340 -0.023 0.000 0.198 36 Q C 1.806 177.921 176.000 0.192 0.000 0.969 36 Q CA 1.010 56.770 55.803 -0.072 0.000 0.838 36 Q CB -0.140 28.430 28.738 -0.279 0.000 0.900 36 Q HN 0.314 nan 8.270 nan 0.000 0.436 37 N N 0.405 119.216 118.700 0.185 0.000 2.205 37 N HA -0.211 4.514 4.740 -0.023 0.000 0.186 37 N C 1.703 177.330 175.510 0.194 0.000 1.015 37 N CA 0.900 54.122 53.050 0.286 0.000 0.862 37 N CB 0.040 38.686 38.487 0.265 0.000 0.986 37 N HN 0.261 nan 8.380 nan 0.000 0.429 38 E N 0.728 120.994 120.200 0.109 0.000 2.047 38 E HA -0.143 4.193 4.350 -0.023 0.000 0.191 38 E C 1.973 178.606 176.600 0.056 0.000 0.987 38 E CA 1.000 57.438 56.400 0.064 0.000 0.799 38 E CB -0.032 29.683 29.700 0.025 0.000 0.752 38 E HN 0.375 nan 8.360 nan 0.000 0.449 39 A N 0.761 123.633 122.820 0.087 0.000 1.933 39 A HA -0.180 4.126 4.320 -0.023 0.000 0.218 39 A C 2.176 179.776 177.584 0.027 0.000 1.175 39 A CA 1.548 53.636 52.037 0.084 0.000 0.628 39 A CB -0.500 18.619 19.000 0.199 0.000 0.814 39 A HN 0.310 nan 8.150 nan 0.000 0.444 40 M N -0.997 118.663 119.600 0.100 0.000 2.159 40 M HA -0.172 4.294 4.480 -0.023 0.000 0.263 40 M C 2.240 178.440 176.300 -0.167 0.000 1.063 40 M CA 1.906 57.157 55.300 -0.082 0.000 1.110 40 M CB -0.282 32.333 32.600 0.025 0.000 1.374 40 M HN 0.420 nan 8.290 nan 0.000 0.411 41 K N 0.567 120.932 120.400 -0.058 0.000 2.063 41 K HA -0.208 4.098 4.320 -0.023 0.000 0.208 41 K C 1.693 178.228 176.600 -0.109 0.000 1.048 41 K CA 1.714 57.965 56.287 -0.060 0.000 0.928 41 K CB 0.016 32.519 32.500 0.005 0.000 0.713 41 K HN 0.400 nan 8.250 nan 0.000 0.442 42 E N 0.296 120.425 120.200 -0.118 0.000 2.077 42 E HA -0.187 4.149 4.350 -0.023 0.000 0.193 42 E C 2.096 178.559 176.600 -0.229 0.000 0.989 42 E CA 1.301 57.615 56.400 -0.142 0.000 0.800 42 E CB -0.109 29.512 29.700 -0.132 0.000 0.746 42 E HN 0.334 nan 8.360 nan 0.000 0.452 43 I N 1.764 122.114 120.570 -0.366 0.000 2.163 43 I HA -0.277 3.879 4.170 -0.023 0.000 0.243 43 I C 1.973 177.857 176.117 -0.388 0.000 1.085 43 I CA 0.867 61.818 61.300 -0.582 0.000 1.347 43 I CB -0.267 37.159 38.000 -0.958 0.000 1.044 43 I HN 0.100 nan 8.210 nan 0.000 0.408 44 N N 0.300 118.799 118.700 -0.335 0.000 2.270 44 N HA -0.208 4.518 4.740 -0.023 0.000 0.181 44 N C 1.819 177.259 175.510 -0.117 0.000 1.016 44 N CA 0.937 53.852 53.050 -0.224 0.000 0.870 44 N CB -0.262 38.088 38.487 -0.228 0.000 0.979 44 N HN 0.351 nan 8.380 nan 0.000 0.431 45 Q N 1.037 120.775 119.800 -0.104 0.000 2.079 45 Q HA 0.072 4.398 4.340 -0.023 0.000 0.200 45 Q C 2.028 178.015 176.000 -0.022 0.000 0.974 45 Q CA 1.007 56.777 55.803 -0.055 0.000 0.840 45 Q CB -0.256 28.448 28.738 -0.056 0.000 0.898 45 Q HN 0.333 nan 8.270 nan 0.000 0.430 46 L N -0.344 120.864 121.223 -0.025 0.000 2.046 46 L HA -0.176 4.150 4.340 -0.023 0.000 0.208 46 L C 2.530 179.460 176.870 0.100 0.000 1.077 46 L CA 1.508 56.376 54.840 0.046 0.000 0.747 46 L CB -0.341 41.759 42.059 0.069 0.000 0.896 46 L HN 0.193 nan 8.230 nan 0.000 0.432 47 R N -0.237 120.303 120.500 0.067 0.000 2.075 47 R HA -0.112 4.214 4.340 -0.023 0.000 0.232 47 R C 2.100 178.474 176.300 0.125 0.000 1.126 47 R CA 1.355 57.506 56.100 0.086 0.000 0.963 47 R CB -0.370 29.933 30.300 0.006 0.000 0.858 47 R HN 0.390 nan 8.270 nan 0.000 0.435 48 N N 0.739 119.476 118.700 0.062 0.000 2.244 48 N HA -0.126 4.600 4.740 -0.023 0.000 0.183 48 N C 1.061 176.610 175.510 0.065 0.000 1.016 48 N CA 1.192 54.276 53.050 0.058 0.000 0.866 48 N CB -0.217 38.281 38.487 0.018 0.000 0.980 48 N HN 0.193 nan 8.380 nan 0.000 0.430 49 D N -0.023 120.422 120.400 0.074 0.000 2.144 49 D HA -0.093 4.533 4.640 -0.023 0.000 0.200 49 D C 1.673 178.055 176.300 0.137 0.000 0.978 49 D CA 0.396 54.438 54.000 0.071 0.000 0.833 49 D CB -0.321 40.516 40.800 0.062 0.000 0.961 49 D HN 0.189 nan 8.370 nan 0.000 0.470 50 F N 1.993 121.983 119.950 0.066 0.000 2.084 50 F HA -0.199 4.313 4.527 -0.024 0.000 0.296 50 F C 2.513 178.391 175.800 0.131 0.000 1.111 50 F CA 1.817 59.892 58.000 0.126 0.000 1.224 50 F CB -0.406 38.653 39.000 0.099 0.000 0.991 50 F HN -0.057 nan 8.300 nan 0.000 0.471 51 S N -1.288 114.494 115.700 0.137 0.000 2.399 51 S HA -0.198 4.258 4.470 -0.023 0.000 0.231 51 S C 1.972 176.545 174.600 -0.044 0.000 1.022 51 S CA 1.602 59.812 58.200 0.017 0.000 0.983 51 S CB -1.313 61.967 63.200 0.134 0.000 0.803 51 S HN 0.447 nan 8.310 nan 0.000 0.480 52 T N 2.653 117.213 114.554 0.009 0.000 2.684 52 T HA -0.012 4.324 4.350 -0.023 0.000 0.267 52 T C 1.856 176.595 174.700 0.064 0.000 1.036 52 T CA 1.745 63.871 62.100 0.043 0.000 1.148 52 T CB -0.342 68.549 68.868 0.038 0.000 0.863 52 T HN 0.309 nan 8.240 nan 0.000 0.436 53 M N 0.793 120.409 119.600 0.027 0.000 2.200 53 M HA 0.178 4.644 4.480 -0.023 0.000 0.265 53 M C 2.799 179.072 176.300 -0.045 0.000 1.066 53 M CA 0.976 56.370 55.300 0.156 0.000 1.127 53 M CB -1.547 31.155 32.600 0.170 0.000 1.379 53 M HN 0.284 nan 8.290 nan 0.000 0.420 54 A N 0.058 122.520 122.820 -0.597 0.000 1.902 54 A HA -0.173 4.133 4.320 -0.023 0.000 0.217 54 A C 2.175 179.422 177.584 -0.562 0.000 1.181 54 A CA 1.321 52.558 52.037 -1.333 0.000 0.623 54 A CB -0.473 17.886 19.000 -1.069 0.000 0.818 54 A HN 0.438 nan 8.150 nan 0.000 0.443 55 Q N -0.333 119.331 119.800 -0.225 0.000 2.083 55 Q HA 0.007 4.333 4.340 -0.023 0.000 0.198 55 Q C 2.115 178.148 176.000 0.055 0.000 0.969 55 Q CA 1.138 56.917 55.803 -0.039 0.000 0.838 55 Q CB -0.463 28.300 28.738 0.042 0.000 0.900 55 Q HN 0.774 nan 8.270 nan 0.000 0.436 56 I N 0.030 120.668 120.570 0.114 0.000 2.286 56 I HA -0.306 3.850 4.170 -0.023 0.000 0.248 56 I C 2.654 178.773 176.117 0.004 0.000 1.115 56 I CA 0.872 62.278 61.300 0.177 0.000 1.392 56 I CB -0.318 37.837 38.000 0.259 0.000 1.065 56 I HN 0.256 nan 8.210 nan 0.000 0.418 57 C N 0.203 119.491 119.300 -0.020 0.000 2.446 57 C HA -0.247 4.199 4.460 -0.023 0.000 0.277 57 C C 2.896 177.860 174.990 -0.042 0.000 1.275 57 C CA 0.743 59.710 59.018 -0.084 0.000 1.727 57 C CB -0.938 26.836 27.740 0.057 0.000 2.010 57 C HN 0.580 nan 8.230 nan 0.000 0.486 58 Y N 1.531 121.740 120.300 -0.152 0.000 2.128 58 Y HA -0.100 4.434 4.550 -0.026 0.000 0.284 58 Y C 2.101 177.948 175.900 -0.087 0.000 1.154 58 Y CA 2.185 60.219 58.100 -0.111 0.000 1.149 58 Y CB -0.459 37.882 38.460 -0.198 0.000 0.976 58 Y HN 0.359 nan 8.280 nan 0.000 0.505 59 I N -0.157 120.371 120.570 -0.070 0.000 2.179 59 I HA -0.336 3.820 4.170 -0.023 0.000 0.242 59 I C 2.476 178.509 176.117 -0.140 0.000 1.088 59 I CA 1.672 62.885 61.300 -0.144 0.000 1.357 59 I CB -0.427 37.319 38.000 -0.424 0.000 1.051 59 I HN 0.134 nan 8.210 nan 0.000 0.409 60 R N -0.606 119.768 120.500 -0.211 0.000 2.115 60 R HA -0.194 4.132 4.340 -0.023 0.000 0.230 60 R C 2.377 178.552 176.300 -0.208 0.000 1.111 60 R CA 1.306 57.198 56.100 -0.347 0.000 0.976 60 R CB -0.475 29.191 30.300 -1.057 0.000 0.870 60 R HN 0.417 nan 8.270 nan 0.000 0.445 61 H N 0.638 119.563 119.070 -0.241 0.000 2.363 61 H HA -0.055 4.487 4.556 -0.023 0.000 0.301 61 H C 1.944 177.208 175.328 -0.108 0.000 1.074 61 H CA 2.178 58.170 56.048 -0.092 0.000 1.354 61 H CB -0.198 29.526 29.762 -0.063 0.000 1.397 61 H HN 0.179 nan 8.280 nan 0.000 0.516 62 T N -1.457 112.858 114.554 -0.399 0.000 2.904 62 T HA -0.062 4.274 4.350 -0.023 0.000 0.267 62 T C 2.260 176.990 174.700 0.050 0.000 1.059 62 T CA 1.261 63.133 62.100 -0.380 0.000 1.137 62 T CB -0.507 67.970 68.868 -0.652 0.000 0.879 62 T HN 0.346 nan 8.240 nan 0.000 0.467 63 I N 1.433 122.100 120.570 0.162 0.000 2.361 63 I HA -0.035 4.121 4.170 -0.023 0.000 0.251 63 I C 0.665 176.813 176.117 0.052 0.000 1.133 63 I CA 1.257 62.677 61.300 0.200 0.000 1.413 63 I CB -0.045 38.028 38.000 0.121 0.000 1.073 63 I HN 0.301 nan 8.210 nan 0.000 0.424 64 D N -0.420 119.980 120.400 0.000 0.000 2.337 64 D HA 0.041 4.667 4.640 -0.023 0.000 0.238 64 D C 0.791 177.078 176.300 -0.021 0.000 1.331 64 D CA -0.171 53.828 54.000 -0.002 0.000 0.967 64 D CB 0.743 41.564 40.800 0.035 0.000 1.382 64 D HN 0.046 nan 8.370 nan 0.000 0.549 65 T N 0.045 114.535 114.554 -0.106 0.000 3.155 65 T HA -0.018 4.318 4.350 -0.023 0.000 0.264 65 T C 1.035 175.776 174.700 0.068 0.000 1.160 65 T CA 0.650 62.671 62.100 -0.131 0.000 1.075 65 T CB -0.366 68.375 68.868 -0.210 0.000 0.921 65 T HN 0.335 nan 8.240 nan 0.000 0.533 66 N N 0.960 119.696 118.700 0.059 0.000 2.373 66 N HA 0.021 4.747 4.740 -0.023 0.000 0.181 66 N C 0.176 175.750 175.510 0.107 0.000 1.082 66 N CA -0.098 52.996 53.050 0.074 0.000 0.885 66 N CB 0.168 38.682 38.487 0.046 0.000 0.977 66 N HN 0.350 nan 8.380 nan 0.000 0.462 67 D N 1.860 122.347 120.400 0.145 0.000 2.346 67 D HA -0.070 4.556 4.640 -0.023 0.000 0.267 67 D C 0.781 177.199 176.300 0.198 0.000 1.320 67 D CA 0.380 54.493 54.000 0.189 0.000 0.951 67 D CB 0.645 41.607 40.800 0.270 0.000 1.079 67 D HN 0.230 nan 8.370 nan 0.000 0.509 68 E N 3.207 123.495 120.200 0.147 0.000 2.097 68 E HA -0.238 4.098 4.350 -0.023 0.000 0.196 68 E C 1.423 178.089 176.600 0.110 0.000 1.000 68 E CA 0.895 57.364 56.400 0.115 0.000 0.804 68 E CB -0.014 29.741 29.700 0.091 0.000 0.740 68 E HN 0.588 nan 8.360 nan 0.000 0.454 69 F N 0.328 120.257 119.950 -0.036 0.000 2.051 69 F HA -0.247 4.266 4.527 -0.023 0.000 0.296 69 F C 1.850 177.528 175.800 -0.204 0.000 1.122 69 F CA 1.640 59.544 58.000 -0.160 0.000 1.201 69 F CB -0.698 38.129 39.000 -0.289 0.000 0.978 69 F HN 0.053 nan 8.300 nan 0.000 0.472 70 Y N 0.639 120.914 120.300 -0.041 0.000 2.574 70 Y HA -0.119 4.417 4.550 -0.023 0.000 0.294 70 Y C 2.416 178.202 175.900 -0.190 0.000 1.142 70 Y CA 1.399 59.392 58.100 -0.177 0.000 1.314 70 Y CB -0.692 37.775 38.460 0.012 0.000 0.991 70 Y HN 0.164 nan 8.280 nan 0.000 0.555 71 K N 0.532 120.926 120.400 -0.009 0.000 2.116 71 K HA -0.199 4.107 4.320 -0.023 0.000 0.203 71 K C 2.166 178.656 176.600 -0.184 0.000 1.052 71 K CA 1.088 57.271 56.287 -0.173 0.000 0.952 71 K CB -0.040 32.475 32.500 0.025 0.000 0.729 71 K HN 0.411 nan 8.250 nan 0.000 0.446 72 Q N 0.434 120.137 119.800 -0.163 0.000 2.079 72 Q HA -0.162 4.164 4.340 -0.023 0.000 0.200 72 Q C 1.388 177.286 176.000 -0.170 0.000 0.974 72 Q CA 1.333 57.041 55.803 -0.158 0.000 0.840 72 Q CB 0.115 28.743 28.738 -0.183 0.000 0.898 72 Q HN 0.228 nan 8.270 nan 0.000 0.430 73 E N 0.541 120.564 120.200 -0.296 0.000 2.106 73 E HA -0.198 4.138 4.350 -0.023 0.000 0.192 73 E C 1.911 178.619 176.600 0.180 0.000 0.984 73 E CA 1.086 57.409 56.400 -0.127 0.000 0.806 73 E CB -0.133 29.403 29.700 -0.273 0.000 0.750 73 E HN 0.379 nan 8.360 nan 0.000 0.458 74 Q N 1.220 121.054 119.800 0.057 0.000 2.119 74 Q HA -0.125 4.201 4.340 -0.023 0.000 0.201 74 Q C 1.432 177.496 176.000 0.106 0.000 0.972 74 Q CA 1.401 57.266 55.803 0.103 0.000 0.847 74 Q CB -0.142 28.427 28.738 -0.281 0.000 0.903 74 Q HN 0.128 nan 8.270 nan 0.000 0.433 75 D N -0.630 119.781 120.400 0.017 0.000 2.149 75 D HA -0.163 4.463 4.640 -0.023 0.000 0.198 75 D C 1.519 177.861 176.300 0.070 0.000 0.990 75 D CA 0.933 54.954 54.000 0.035 0.000 0.839 75 D CB -0.323 40.484 40.800 0.012 0.000 0.948 75 D HN 0.315 nan 8.370 nan 0.000 0.460 76 F N 0.740 120.645 119.950 -0.075 0.000 2.075 76 F HA -0.184 4.329 4.527 -0.023 0.000 0.297 76 F C 2.014 177.730 175.800 -0.140 0.000 1.113 76 F CA 1.211 59.117 58.000 -0.156 0.000 1.218 76 F CB -0.548 38.274 39.000 -0.297 0.000 0.984 76 F HN -0.190 nan 8.300 nan 0.000 0.472 77 F N 1.195 121.110 119.950 -0.059 0.000 2.171 77 F HA -0.179 4.335 4.527 -0.023 0.000 0.300 77 F C 2.325 178.075 175.800 -0.084 0.000 1.090 77 F CA 1.708 59.639 58.000 -0.114 0.000 1.293 77 F CB -1.015 38.011 39.000 0.044 0.000 1.013 77 F HN -0.011 nan 8.300 nan 0.000 0.486 78 D N 0.011 120.487 120.400 0.127 0.000 2.149 78 D HA -0.166 4.460 4.640 -0.023 0.000 0.198 78 D C 2.154 178.459 176.300 0.009 0.000 0.990 78 D CA 1.185 55.234 54.000 0.081 0.000 0.839 78 D CB -0.305 40.541 40.800 0.077 0.000 0.948 78 D HN 0.390 nan 8.370 nan 0.000 0.460 79 E N -0.144 120.014 120.200 -0.071 0.000 2.076 79 E HA -0.083 4.253 4.350 -0.023 0.000 0.190 79 E C 2.200 178.706 176.600 -0.157 0.000 0.979 79 E CA 0.835 57.172 56.400 -0.105 0.000 0.807 79 E CB 0.371 30.000 29.700 -0.118 0.000 0.761 79 E HN 0.257 nan 8.360 nan 0.000 0.454 80 V N -1.642 118.089 119.914 -0.305 0.000 3.354 80 V HA 0.033 4.139 4.120 -0.023 0.000 0.258 80 V C 1.625 177.643 176.094 -0.127 0.000 1.159 80 V CA 0.716 62.845 62.300 -0.285 0.000 1.125 80 V CB -0.128 31.364 31.823 -0.551 0.000 0.774 80 V HN 0.060 nan 8.190 nan 0.000 0.464 81 E N 1.404 121.619 120.200 0.025 0.000 2.171 81 E HA -0.157 4.179 4.350 -0.023 0.000 0.197 81 E C -0.299 176.282 176.600 -0.033 0.000 0.997 81 E CA 1.835 58.291 56.400 0.095 0.000 0.810 81 E CB -1.097 28.717 29.700 0.189 0.000 0.738 81 E HN 0.573 nan 8.360 nan 0.000 0.467 82 P HA -0.107 nan 4.420 nan 0.000 0.221 82 P C 1.188 178.462 177.300 -0.044 0.000 1.150 82 P CA 1.007 64.110 63.100 0.006 0.000 0.800 82 P CB 0.060 31.782 31.700 0.036 0.000 0.787 83 I N -1.601 118.898 120.570 -0.119 0.000 2.406 83 I HA -0.141 4.015 4.170 -0.023 0.000 0.249 83 I C 1.976 177.892 176.117 -0.334 0.000 1.122 83 I CA 1.046 62.239 61.300 -0.177 0.000 1.431 83 I CB -0.505 37.391 38.000 -0.173 0.000 1.087 83 I HN -0.197 nan 8.210 nan 0.000 0.424 84 V N 1.137 120.795 119.914 -0.427 0.000 2.626 84 V HA -0.248 3.858 4.120 -0.023 0.000 0.252 84 V C 2.488 178.263 176.094 -0.532 0.000 1.067 84 V CA 1.552 63.486 62.300 -0.610 0.000 1.081 84 V CB -0.706 30.591 31.823 -0.876 0.000 0.686 84 V HN 0.413 nan 8.190 nan 0.000 0.468 85 K N 0.662 120.828 120.400 -0.390 0.000 2.097 85 K HA -0.151 4.155 4.320 -0.023 0.000 0.206 85 K C 2.151 178.336 176.600 -0.693 0.000 1.049 85 K CA 1.654 57.705 56.287 -0.394 0.000 0.933 85 K CB -0.523 31.857 32.500 -0.200 0.000 0.717 85 K HN 0.490 nan 8.250 nan 0.000 0.442 86 G N 1.435 109.756 108.800 -0.799 0.000 2.422 86 G HA2 -0.203 3.743 3.960 -0.023 0.000 0.218 86 G HA3 -0.203 3.743 3.960 -0.023 0.000 0.218 86 G C 1.516 176.016 174.900 -0.666 0.000 1.146 86 G CA 0.572 45.029 45.100 -1.072 0.000 0.769 86 G HN 0.205 nan 8.290 nan 0.000 0.547 87 L N 0.215 121.044 121.223 -0.658 0.000 2.027 87 L HA -0.073 4.253 4.340 -0.023 0.000 0.206 87 L C 2.981 179.445 176.870 -0.677 0.000 1.074 87 L CA 0.495 54.831 54.840 -0.839 0.000 0.745 87 L CB -0.559 40.602 42.059 -1.497 0.000 0.898 87 L HN 0.078 nan 8.230 nan 0.000 0.433 88 V N 0.445 119.976 119.914 -0.638 0.000 2.407 88 V HA -0.307 3.799 4.120 -0.023 0.000 0.248 88 V C 2.387 178.183 176.094 -0.497 0.000 1.055 88 V CA 2.036 64.046 62.300 -0.483 0.000 1.049 88 V CB -0.851 30.641 31.823 -0.551 0.000 0.662 88 V HN 0.599 nan 8.190 nan 0.000 0.455 89 N N 0.348 118.777 118.700 -0.452 0.000 2.104 89 N HA -0.224 4.502 4.740 -0.023 0.000 0.190 89 N C 1.490 176.925 175.510 -0.125 0.000 1.024 89 N CA 1.915 54.798 53.050 -0.278 0.000 0.853 89 N CB -0.133 38.091 38.487 -0.438 0.000 1.008 89 N HN 0.465 nan 8.380 nan 0.000 0.424 90 D N -0.245 120.089 120.400 -0.112 0.000 2.117 90 D HA -0.164 4.462 4.640 -0.023 0.000 0.197 90 D C 1.704 178.050 176.300 0.078 0.000 0.987 90 D CA 0.770 54.782 54.000 0.020 0.000 0.829 90 D CB -0.583 40.259 40.800 0.070 0.000 0.961 90 D HN 0.406 nan 8.370 nan 0.000 0.460 91 Y N 1.000 121.271 120.300 -0.049 0.000 2.114 91 Y HA -0.280 4.256 4.550 -0.024 0.000 0.284 91 Y C 2.068 177.901 175.900 -0.113 0.000 1.143 91 Y CA 1.350 59.360 58.100 -0.150 0.000 1.135 91 Y CB -0.816 37.538 38.460 -0.176 0.000 0.980 91 Y HN -0.075 nan 8.280 nan 0.000 0.499 92 Y N 0.721 120.750 120.300 -0.451 0.000 2.207 92 Y HA -0.174 4.361 4.550 -0.024 0.000 0.287 92 Y C 2.871 178.597 175.900 -0.290 0.000 1.156 92 Y CA 1.451 59.233 58.100 -0.531 0.000 1.182 92 Y CB -1.041 37.219 38.460 -0.333 0.000 0.979 92 Y HN 0.174 nan 8.280 nan 0.000 0.521 93 R N -0.092 120.415 120.500 0.011 0.000 2.081 93 R HA -0.148 4.178 4.340 -0.023 0.000 0.235 93 R C 2.350 178.670 176.300 0.032 0.000 1.131 93 R CA 1.235 57.351 56.100 0.027 0.000 0.960 93 R CB -0.275 30.051 30.300 0.042 0.000 0.856 93 R HN 0.284 nan 8.270 nan 0.000 0.436 94 A N 0.670 123.503 122.820 0.022 0.000 1.929 94 A HA -0.126 4.180 4.320 -0.023 0.000 0.216 94 A C 1.957 179.650 177.584 0.181 0.000 1.176 94 A CA 0.846 52.953 52.037 0.117 0.000 0.628 94 A CB -0.446 18.636 19.000 0.138 0.000 0.816 94 A HN 0.336 nan 8.150 nan 0.000 0.444 95 L N 0.718 121.899 121.223 -0.070 0.000 1.994 95 L HA -0.133 4.193 4.340 -0.023 0.000 0.208 95 L C 2.540 179.542 176.870 0.219 0.000 1.071 95 L CA 2.584 57.415 54.840 -0.015 0.000 0.745 95 L CB -0.615 41.131 42.059 -0.522 0.000 0.892 95 L HN 0.386 nan 8.230 nan 0.000 0.431 96 V N -2.579 117.403 119.914 0.112 0.000 2.759 96 V HA -0.084 4.022 4.120 -0.023 0.000 0.256 96 V C 1.879 178.059 176.094 0.143 0.000 1.080 96 V CA 1.547 63.962 62.300 0.192 0.000 1.101 96 V CB -1.368 30.506 31.823 0.085 0.000 0.698 96 V HN 0.675 nan 8.190 nan 0.000 0.477 97 S N -0.418 115.355 115.700 0.121 0.000 2.575 97 S HA 0.269 4.725 4.470 -0.023 0.000 0.237 97 S C 0.841 175.484 174.600 0.072 0.000 0.975 97 S CA 0.327 58.571 58.200 0.073 0.000 0.960 97 S CB -0.296 62.935 63.200 0.051 0.000 0.822 97 S HN 0.649 nan 8.310 nan 0.000 0.472 98 S N 3.619 119.408 115.700 0.147 0.000 2.537 98 S HA 0.214 4.670 4.470 -0.023 0.000 0.286 98 S C -1.053 173.495 174.600 -0.087 0.000 1.299 98 S CA -1.075 57.185 58.200 0.100 0.000 1.067 98 S CB 0.682 64.055 63.200 0.288 0.000 0.864 98 S HN 0.304 nan 8.310 nan 0.000 0.494 99 P HA 0.024 nan 4.420 nan 0.000 0.234 99 P C 0.084 177.042 177.300 -0.571 0.000 1.167 99 P CA 0.786 63.582 63.100 -0.507 0.000 0.763 99 P CB -0.090 31.180 31.700 -0.716 0.000 0.835 100 F N -0.696 119.252 119.950 -0.003 0.000 2.668 100 F HA 0.389 4.902 4.527 -0.024 0.000 0.301 100 F C 2.269 178.090 175.800 0.034 0.000 1.106 100 F CA -0.833 57.168 58.000 0.001 0.000 1.289 100 F CB -0.578 38.412 39.000 -0.016 0.000 1.006 100 F HN -0.229 nan 8.300 nan 0.000 0.535 101 R N 0.242 120.809 120.500 0.111 0.000 2.103 101 R HA -0.203 4.122 4.340 -0.023 0.000 0.242 101 R C 2.484 178.722 176.300 -0.104 0.000 1.142 101 R CA 1.901 58.003 56.100 0.004 0.000 0.960 101 R CB -0.443 29.783 30.300 -0.123 0.000 0.858 101 R HN 0.228 nan 8.270 nan 0.000 0.439 102 S N -0.019 115.646 115.700 -0.059 0.000 2.365 102 S HA -0.237 4.219 4.470 -0.023 0.000 0.225 102 S C 1.920 176.519 174.600 -0.002 0.000 1.039 102 S CA 1.756 59.922 58.200 -0.057 0.000 1.033 102 S CB -0.150 63.036 63.200 -0.023 0.000 0.887 102 S HN 0.543 nan 8.310 nan 0.000 0.447 103 Q N -0.032 119.808 119.800 0.067 0.000 2.119 103 Q HA 0.046 4.372 4.340 -0.023 0.000 0.201 103 Q C 2.303 178.372 176.000 0.115 0.000 0.972 103 Q CA 1.242 57.091 55.803 0.076 0.000 0.847 103 Q CB -0.209 28.583 28.738 0.090 0.000 0.903 103 Q HN 0.535 nan 8.270 nan 0.000 0.433 104 L N 0.391 121.741 121.223 0.211 0.000 2.083 104 L HA -0.185 4.141 4.340 -0.023 0.000 0.209 104 L C 2.100 179.224 176.870 0.424 0.000 1.083 104 L CA 1.123 56.211 54.840 0.415 0.000 0.752 104 L CB -0.304 42.142 42.059 0.645 0.000 0.899 104 L HN 0.270 nan 8.230 nan 0.000 0.433 105 E N -0.025 120.273 120.200 0.164 0.000 2.106 105 E HA -0.140 4.196 4.350 -0.023 0.000 0.192 105 E C 2.199 178.871 176.600 0.120 0.000 0.984 105 E CA 0.892 57.359 56.400 0.113 0.000 0.806 105 E CB -0.154 29.455 29.700 -0.152 0.000 0.750 105 E HN 0.532 nan 8.360 nan 0.000 0.458 106 G N 1.434 110.268 108.800 0.058 0.000 2.422 106 G HA2 -0.278 3.668 3.960 -0.023 0.000 0.218 106 G HA3 -0.278 3.668 3.960 -0.023 0.000 0.218 106 G C 1.515 176.410 174.900 -0.008 0.000 1.140 106 G CA 0.757 45.870 45.100 0.022 0.000 0.775 106 G HN 0.117 nan 8.290 nan 0.000 0.545 107 K N -0.814 119.554 120.400 -0.053 0.000 2.067 107 K HA 0.015 4.320 4.320 -0.023 0.000 0.203 107 K C 1.938 178.347 176.600 -0.318 0.000 1.048 107 K CA 0.597 56.715 56.287 -0.283 0.000 0.954 107 K CB -0.158 32.034 32.500 -0.514 0.000 0.737 107 K HN 0.459 nan 8.250 nan 0.000 0.444 108 W N 0.808 122.222 121.300 0.190 0.000 3.114 108 W HA 0.313 4.959 4.660 -0.023 0.000 0.279 108 W C 0.559 177.268 176.519 0.316 0.000 1.277 108 W CA 0.250 57.736 57.345 0.236 0.000 1.630 108 W CB 0.569 30.122 29.460 0.153 0.000 1.087 108 W HN 0.356 nan 8.180 nan 0.000 0.637 109 G N 0.889 109.935 108.800 0.411 0.000 2.746 109 G HA2 -0.260 3.686 3.960 -0.023 0.000 0.685 109 G HA3 -0.260 3.686 3.960 -0.023 0.000 0.685 109 G C 0.289 175.410 174.900 0.368 0.000 1.350 109 G CA -0.322 44.966 45.100 0.312 0.000 0.837 109 G HN 0.156 nan 8.290 nan 0.000 0.564 110 K N -0.240 120.306 120.400 0.243 0.000 2.418 110 K HA -0.015 4.291 4.320 -0.023 0.000 0.195 110 K C 2.428 179.186 176.600 0.262 0.000 1.035 110 K CA 1.194 57.627 56.287 0.243 0.000 1.003 110 K CB 0.072 32.638 32.500 0.110 0.000 0.793 110 K HN 0.421 nan 8.250 nan 0.000 0.494 111 Q N 1.515 121.452 119.800 0.229 0.000 2.124 111 Q HA -0.159 4.167 4.340 -0.023 0.000 0.202 111 Q C 1.899 178.004 176.000 0.174 0.000 0.977 111 Q CA 1.199 57.102 55.803 0.167 0.000 0.850 111 Q CB -0.226 28.553 28.738 0.070 0.000 0.901 111 Q HN 0.256 nan 8.270 nan 0.000 0.429 112 L N -0.440 120.923 121.223 0.232 0.000 2.012 112 L HA -0.123 4.203 4.340 -0.023 0.000 0.210 112 L C 1.807 178.452 176.870 -0.374 0.000 1.073 112 L CA 1.897 56.645 54.840 -0.154 0.000 0.748 112 L CB -0.755 41.076 42.059 -0.380 0.000 0.891 112 L HN 0.295 nan 8.230 nan 0.000 0.431 113 F N -0.246 119.641 119.950 -0.105 0.000 2.259 113 F HA -0.030 4.483 4.527 -0.024 0.000 0.298 113 F C 2.479 178.181 175.800 -0.164 0.000 1.088 113 F CA 1.062 58.970 58.000 -0.154 0.000 1.358 113 F CB -0.990 37.971 39.000 -0.066 0.000 1.040 113 F HN 0.208 nan 8.300 nan 0.000 0.505 114 A N 0.341 123.191 122.820 0.050 0.000 1.898 114 A HA -0.109 4.197 4.320 -0.023 0.000 0.216 114 A C 2.191 179.714 177.584 -0.101 0.000 1.181 114 A CA 1.344 53.376 52.037 -0.009 0.000 0.620 114 A CB -1.035 17.976 19.000 0.018 0.000 0.819 114 A HN 0.373 nan 8.150 nan 0.000 0.442 115 L N -0.755 120.376 121.223 -0.152 0.000 2.056 115 L HA -0.170 4.156 4.340 -0.023 0.000 0.207 115 L C 3.096 179.726 176.870 -0.399 0.000 1.078 115 L CA 1.007 55.719 54.840 -0.213 0.000 0.749 115 L CB -0.574 41.372 42.059 -0.189 0.000 0.901 115 L HN 0.428 nan 8.230 nan 0.000 0.433 116 A N -0.029 122.377 122.820 -0.690 0.000 1.877 116 A HA -0.228 4.078 4.320 -0.023 0.000 0.216 116 A C 2.192 179.487 177.584 -0.482 0.000 1.186 116 A CA 1.735 53.077 52.037 -1.157 0.000 0.620 116 A CB -0.463 17.797 19.000 -1.233 0.000 0.822 116 A HN 0.448 nan 8.150 nan 0.000 0.443 117 E N -0.458 119.584 120.200 -0.263 0.000 2.150 117 E HA -0.079 4.257 4.350 -0.023 0.000 0.193 117 E C 2.264 178.820 176.600 -0.073 0.000 0.985 117 E CA 0.788 57.120 56.400 -0.113 0.000 0.814 117 E CB -0.228 29.440 29.700 -0.054 0.000 0.752 117 E HN 0.635 nan 8.360 nan 0.000 0.466 118 A N 1.359 124.124 122.820 -0.090 0.000 1.897 118 A HA -0.200 4.106 4.320 -0.023 0.000 0.215 118 A C 2.058 179.634 177.584 -0.013 0.000 1.181 118 A CA 1.520 53.528 52.037 -0.048 0.000 0.620 118 A CB -0.317 18.643 19.000 -0.067 0.000 0.821 118 A HN 0.129 nan 8.150 nan 0.000 0.443 119 E N 0.426 120.613 120.200 -0.022 0.000 2.110 119 E HA -0.132 4.204 4.350 -0.023 0.000 0.193 119 E C 1.718 178.388 176.600 0.116 0.000 0.988 119 E CA 1.139 57.582 56.400 0.071 0.000 0.804 119 E CB -0.505 29.303 29.700 0.180 0.000 0.745 119 E HN 0.580 nan 8.360 nan 0.000 0.458 120 L N 0.127 121.404 121.223 0.090 0.000 2.261 120 L HA -0.157 4.169 4.340 -0.023 0.000 0.216 120 L C 2.161 179.096 176.870 0.110 0.000 1.114 120 L CA 1.262 56.166 54.840 0.107 0.000 0.777 120 L CB -0.257 41.837 42.059 0.058 0.000 0.910 120 L HN 0.109 nan 8.230 nan 0.000 0.440 121 K N -0.757 119.705 120.400 0.104 0.000 2.366 121 K HA -0.055 4.251 4.320 -0.023 0.000 0.198 121 K C 1.741 178.478 176.600 0.228 0.000 1.044 121 K CA 1.402 57.780 56.287 0.151 0.000 0.973 121 K CB 0.004 32.623 32.500 0.199 0.000 0.767 121 K HN 0.382 nan 8.250 nan 0.000 0.475 122 T N -2.489 112.173 114.554 0.181 0.000 3.086 122 T HA 0.051 4.387 4.350 -0.023 0.000 0.250 122 T C -0.129 174.699 174.700 0.213 0.000 1.074 122 T CA -0.371 61.836 62.100 0.178 0.000 0.988 122 T CB -0.142 68.794 68.868 0.115 0.000 0.988 122 T HN 0.063 nan 8.240 nan 0.000 0.530 123 Y N 0.852 121.190 120.300 0.063 0.000 2.545 123 Y HA 0.643 5.179 4.550 -0.024 0.000 0.348 123 Y C -0.808 175.106 175.900 0.023 0.000 1.002 123 Y CA -0.990 57.130 58.100 0.034 0.000 1.039 123 Y CB 2.363 40.828 38.460 0.009 0.000 1.271 123 Y HN 0.144 nan 8.280 nan 0.000 0.467 124 S N 4.279 119.353 115.700 -1.044 0.000 2.558 124 S HA 0.358 4.814 4.470 -0.023 0.000 0.277 124 S C -2.723 171.297 174.600 -0.966 0.000 1.143 124 S CA -1.137 56.647 58.200 -0.695 0.000 0.865 124 S CB 1.678 64.699 63.200 -0.299 0.000 1.102 124 S HN 0.442 nan 8.310 nan 0.000 0.454 125 P HA 0.013 nan 4.420 nan 0.000 0.222 125 P C 0.376 177.551 177.300 -0.208 0.000 1.147 125 P CA 0.794 63.735 63.100 -0.266 0.000 0.790 125 P CB 0.055 31.717 31.700 -0.063 0.000 0.780 126 D N -0.503 119.777 120.400 -0.200 0.000 2.348 126 D HA -0.051 4.575 4.640 -0.023 0.000 0.216 126 D C 1.572 177.802 176.300 -0.117 0.000 0.970 126 D CA 0.860 54.785 54.000 -0.125 0.000 0.889 126 D CB -0.075 40.667 40.800 -0.096 0.000 0.912 126 D HN 0.386 nan 8.370 nan 0.000 0.524 127 I N -3.261 117.205 120.570 -0.174 0.000 4.025 127 I HA 0.098 4.254 4.170 -0.023 0.000 0.336 127 I C 1.560 177.633 176.117 -0.072 0.000 1.390 127 I CA -0.160 61.075 61.300 -0.108 0.000 1.099 127 I CB 0.334 38.275 38.000 -0.098 0.000 1.049 127 I HN -0.325 nan 8.210 nan 0.000 0.394 128 V N 2.107 121.975 119.914 -0.076 0.000 2.252 128 V HA -0.272 3.834 4.120 -0.023 0.000 0.249 128 V C 2.559 178.654 176.094 0.001 0.000 1.056 128 V CA 2.461 64.758 62.300 -0.005 0.000 1.022 128 V CB -0.699 31.132 31.823 0.013 0.000 0.641 128 V HN 0.467 nan 8.190 nan 0.000 0.445 129 E N 0.112 120.306 120.200 -0.010 0.000 2.110 129 E HA -0.180 4.156 4.350 -0.023 0.000 0.193 129 E C 1.957 178.558 176.600 0.002 0.000 0.988 129 E CA 1.341 57.739 56.400 -0.003 0.000 0.804 129 E CB -0.409 29.287 29.700 -0.006 0.000 0.745 129 E HN 0.612 nan 8.360 nan 0.000 0.458 130 D N 0.273 120.672 120.400 -0.002 0.000 2.097 130 D HA -0.130 4.496 4.640 -0.023 0.000 0.195 130 D C 2.047 178.355 176.300 0.014 0.000 0.989 130 D CA 0.820 54.822 54.000 0.004 0.000 0.827 130 D CB -0.210 40.591 40.800 0.001 0.000 0.966 130 D HN 0.189 nan 8.370 nan 0.000 0.456 131 L N 0.699 121.936 121.223 0.023 0.000 2.046 131 L HA -0.211 4.115 4.340 -0.023 0.000 0.208 131 L C 2.581 179.473 176.870 0.037 0.000 1.077 131 L CA 1.160 56.025 54.840 0.041 0.000 0.747 131 L CB -0.457 41.640 42.059 0.062 0.000 0.896 131 L HN 0.026 nan 8.230 nan 0.000 0.432 132 Q N -0.428 119.388 119.800 0.027 0.000 2.124 132 Q HA -0.236 4.090 4.340 -0.023 0.000 0.202 132 Q C 2.219 178.236 176.000 0.029 0.000 0.977 132 Q CA 1.321 57.137 55.803 0.022 0.000 0.850 132 Q CB -0.216 28.526 28.738 0.008 0.000 0.901 132 Q HN 0.355 nan 8.270 nan 0.000 0.429 133 L N 0.982 122.220 121.223 0.025 0.000 2.072 133 L HA -0.137 4.189 4.340 -0.023 0.000 0.205 133 L C 2.184 179.078 176.870 0.039 0.000 1.079 133 L CA 1.832 56.689 54.840 0.029 0.000 0.752 133 L CB -0.438 41.632 42.059 0.019 0.000 0.906 133 L HN 0.172 nan 8.230 nan 0.000 0.436 134 E N -0.571 119.648 120.200 0.033 0.000 2.058 134 E HA -0.266 4.070 4.350 -0.023 0.000 0.194 134 E C 1.763 178.405 176.600 0.069 0.000 0.997 134 E CA 1.518 57.940 56.400 0.037 0.000 0.801 134 E CB -0.032 29.681 29.700 0.021 0.000 0.746 134 E HN 0.572 nan 8.360 nan 0.000 0.450 135 N N 0.818 119.561 118.700 0.070 0.000 2.166 135 N HA -0.161 4.565 4.740 -0.023 0.000 0.186 135 N C 1.633 177.204 175.510 0.101 0.000 1.019 135 N CA 0.966 54.070 53.050 0.090 0.000 0.856 135 N CB -0.295 38.240 38.487 0.080 0.000 0.993 135 N HN 0.182 nan 8.380 nan 0.000 0.426 136 K N 0.951 121.400 120.400 0.081 0.000 2.032 136 K HA -0.035 4.271 4.320 -0.023 0.000 0.209 136 K C 2.027 178.690 176.600 0.106 0.000 1.048 136 K CA 0.838 57.173 56.287 0.080 0.000 0.927 136 K CB -0.109 32.426 32.500 0.058 0.000 0.712 136 K HN 0.077 nan 8.250 nan 0.000 0.441 137 L N 0.480 121.770 121.223 0.111 0.000 2.046 137 L HA -0.193 4.133 4.340 -0.023 0.000 0.208 137 L C 2.690 179.691 176.870 0.218 0.000 1.077 137 L CA 1.902 56.832 54.840 0.150 0.000 0.747 137 L CB -0.917 41.221 42.059 0.132 0.000 0.896 137 L HN 0.446 nan 8.230 nan 0.000 0.432 138 T N -4.588 110.092 114.554 0.209 0.000 2.821 138 T HA -0.122 4.214 4.350 -0.023 0.000 0.267 138 T C 2.006 176.876 174.700 0.284 0.000 1.046 138 T CA 1.395 63.656 62.100 0.269 0.000 1.139 138 T CB -0.323 68.677 68.868 0.221 0.000 0.871 138 T HN 0.144 nan 8.240 nan 0.000 0.454 139 S N 1.305 117.136 115.700 0.219 0.000 2.383 139 S HA -0.058 4.398 4.470 -0.023 0.000 0.227 139 S C 2.036 176.750 174.600 0.190 0.000 1.026 139 S CA 1.230 59.557 58.200 0.212 0.000 0.981 139 S CB -0.359 62.942 63.200 0.168 0.000 0.818 139 S HN 0.774 nan 8.310 nan 0.000 0.472 140 E N 0.010 120.311 120.200 0.167 0.000 2.077 140 E HA -0.225 4.111 4.350 -0.023 0.000 0.193 140 E C 1.874 178.540 176.600 0.111 0.000 0.989 140 E CA 1.099 57.569 56.400 0.116 0.000 0.800 140 E CB -0.265 29.494 29.700 0.099 0.000 0.746 140 E HN 0.646 nan 8.360 nan 0.000 0.452 141 Y N 1.403 121.748 120.300 0.073 0.000 2.114 141 Y HA -0.208 4.327 4.550 -0.025 0.000 0.284 141 Y C 2.377 178.314 175.900 0.061 0.000 1.143 141 Y CA 2.383 60.509 58.100 0.044 0.000 1.135 141 Y CB -0.704 37.791 38.460 0.058 0.000 0.980 141 Y HN -0.002 nan 8.280 nan 0.000 0.499 142 T N 0.679 115.295 114.554 0.103 0.000 2.759 142 T HA -0.230 4.106 4.350 -0.023 0.000 0.269 142 T C 1.869 176.527 174.700 -0.070 0.000 1.042 142 T CA 1.905 64.004 62.100 -0.001 0.000 1.140 142 T CB -0.276 68.671 68.868 0.133 0.000 0.864 142 T HN 0.298 nan 8.240 nan 0.000 0.455 143 K N 0.296 120.690 120.400 -0.008 0.000 2.103 143 K HA -0.005 4.301 4.320 -0.023 0.000 0.204 143 K C 2.233 178.781 176.600 -0.086 0.000 1.052 143 K CA 0.690 56.965 56.287 -0.020 0.000 0.945 143 K CB -0.245 32.292 32.500 0.060 0.000 0.722 143 K HN 0.152 nan 8.250 nan 0.000 0.443 144 L N 0.960 122.095 121.223 -0.147 0.000 2.012 144 L HA -0.152 4.174 4.340 -0.023 0.000 0.210 144 L C 1.909 178.703 176.870 -0.125 0.000 1.073 144 L CA 1.554 56.254 54.840 -0.233 0.000 0.748 144 L CB -0.483 41.312 42.059 -0.442 0.000 0.891 144 L HN -0.026 nan 8.230 nan 0.000 0.431 145 V N 0.140 119.951 119.914 -0.171 0.000 2.407 145 V HA -0.242 3.864 4.120 -0.023 0.000 0.248 145 V C 2.725 178.721 176.094 -0.164 0.000 1.055 145 V CA 1.543 63.771 62.300 -0.120 0.000 1.049 145 V CB -1.344 30.329 31.823 -0.251 0.000 0.662 145 V HN 0.611 nan 8.190 nan 0.000 0.455 146 A N 0.456 123.197 122.820 -0.131 0.000 2.168 146 A HA -0.095 4.211 4.320 -0.023 0.000 0.215 146 A C 2.330 179.848 177.584 -0.110 0.000 1.152 146 A CA 1.410 53.379 52.037 -0.112 0.000 0.716 146 A CB -0.471 18.475 19.000 -0.089 0.000 0.794 146 A HN 0.671 nan 8.150 nan 0.000 0.465 147 S N -0.219 115.429 115.700 -0.086 0.000 2.603 147 S HA 0.439 4.895 4.470 -0.023 0.000 0.220 147 S C 0.940 175.507 174.600 -0.056 0.000 0.967 147 S CA 0.288 58.463 58.200 -0.042 0.000 0.920 147 S CB -0.718 62.480 63.200 -0.004 0.000 0.773 147 S HN 0.880 nan 8.310 nan 0.000 0.529 148 A N 1.885 124.550 122.820 -0.258 0.000 2.566 148 A HA 0.283 4.589 4.320 -0.023 0.000 0.245 148 A C 0.471 177.938 177.584 -0.196 0.000 1.056 148 A CA 0.126 51.881 52.037 -0.471 0.000 0.757 148 A CB -0.008 18.404 19.000 -0.981 0.000 0.979 148 A HN 0.537 nan 8.150 nan 0.000 0.508 149 K N 3.425 123.784 120.400 -0.070 0.000 3.029 149 K HA 0.271 4.577 4.320 -0.023 0.000 0.169 149 K C -1.225 175.411 176.600 0.059 0.000 1.090 149 K CA -0.001 56.290 56.287 0.007 0.000 0.883 149 K CB 0.777 33.306 32.500 0.049 0.000 1.080 149 K HN 0.710 nan 8.250 nan 0.000 0.613 150 I N 1.863 122.440 120.570 0.011 0.000 2.363 150 I HA 0.103 4.259 4.170 -0.023 0.000 0.292 150 I C 0.170 176.361 176.117 0.123 0.000 1.075 150 I CA -0.538 60.801 61.300 0.066 0.000 1.333 150 I CB -0.009 37.978 38.000 -0.022 0.000 1.415 150 I HN 0.225 nan 8.210 nan 0.000 0.502 151 F N 8.523 128.500 119.950 0.045 0.000 2.487 151 F HA 0.280 4.793 4.527 -0.023 0.000 0.364 151 F C -0.599 175.257 175.800 0.093 0.000 1.126 151 F CA -0.049 57.975 58.000 0.040 0.000 1.135 151 F CB 0.012 39.020 39.000 0.014 0.000 1.127 151 F HN 0.251 nan 8.300 nan 0.000 0.559 152 F N 5.330 124.947 119.950 -0.556 0.000 2.574 152 F HA 0.338 4.854 4.527 -0.019 0.000 0.313 152 F C -0.112 175.279 175.800 -0.681 0.000 1.130 152 F CA -0.855 56.842 58.000 -0.505 0.000 0.936 152 F CB 1.013 39.775 39.000 -0.398 0.000 1.219 152 F HN 0.406 nan 8.300 nan 0.000 0.445 153 E N 4.072 123.528 120.200 -1.240 0.000 2.269 153 E HA -0.233 4.103 4.350 -0.023 0.000 0.223 153 E C 1.040 177.267 176.600 -0.622 0.000 1.244 153 E CA 1.442 57.278 56.400 -0.940 0.000 0.713 153 E CB -1.395 27.657 29.700 -1.080 0.000 1.178 153 E HN 1.303 nan 8.360 nan 0.000 0.370 154 G N -0.663 107.704 108.800 -0.721 0.000 2.299 154 G HA2 -0.324 3.622 3.960 -0.023 0.000 0.237 154 G HA3 -0.324 3.622 3.960 -0.023 0.000 0.237 154 G C 0.204 174.763 174.900 -0.568 0.000 1.027 154 G CA 0.591 45.389 45.100 -0.503 0.000 0.619 154 G HN 0.389 nan 8.290 nan 0.000 0.513 155 E N 0.145 119.944 120.200 -0.669 0.000 2.392 155 E HA 0.551 4.887 4.350 -0.023 0.000 0.269 155 E C -0.763 175.659 176.600 -0.296 0.000 0.924 155 E CA -0.893 55.328 56.400 -0.298 0.000 0.784 155 E CB 1.627 31.266 29.700 -0.101 0.000 1.292 155 E HN 0.368 nan 8.360 nan 0.000 0.447 156 E N 1.578 121.798 120.200 0.032 0.000 2.331 156 E HA 0.268 4.604 4.350 -0.023 0.000 0.272 156 E C -0.436 176.173 176.600 0.015 0.000 1.036 156 E CA -0.294 56.160 56.400 0.090 0.000 0.864 156 E CB 0.840 30.628 29.700 0.148 0.000 1.035 156 E HN 0.126 nan 8.360 nan 0.000 0.408 157 R N 1.128 121.627 120.500 -0.001 0.000 2.744 157 R HA 0.338 4.664 4.340 -0.023 0.000 0.279 157 R C -0.048 176.213 176.300 -0.066 0.000 0.977 157 R CA -0.696 55.398 56.100 -0.011 0.000 0.906 157 R CB 1.491 31.797 30.300 0.010 0.000 1.197 157 R HN 0.658 nan 8.270 nan 0.000 0.463 158 T N -1.806 112.704 114.554 -0.074 0.000 2.788 158 T HA 0.290 4.626 4.350 -0.023 0.000 0.280 158 T C 1.762 176.361 174.700 -0.168 0.000 0.984 158 T CA -0.766 61.247 62.100 -0.144 0.000 0.972 158 T CB 0.659 69.465 68.868 -0.104 0.000 1.039 158 T HN 0.458 nan 8.240 nan 0.000 0.530 159 L N 0.603 121.679 121.223 -0.244 0.000 2.042 159 L HA -0.050 4.276 4.340 -0.023 0.000 0.210 159 L C 3.186 179.999 176.870 -0.094 0.000 1.076 159 L CA 1.694 56.411 54.840 -0.205 0.000 0.749 159 L CB -1.006 40.924 42.059 -0.215 0.000 0.893 159 L HN 0.940 nan 8.230 nan 0.000 0.432 160 A N -0.584 122.201 122.820 -0.058 0.000 1.933 160 A HA -0.227 4.079 4.320 -0.023 0.000 0.218 160 A C 2.152 179.740 177.584 0.008 0.000 1.175 160 A CA 1.322 53.354 52.037 -0.009 0.000 0.628 160 A CB -0.428 18.576 19.000 0.007 0.000 0.814 160 A HN 0.502 nan 8.150 nan 0.000 0.444 161 Q N -0.536 119.269 119.800 0.008 0.000 2.500 161 Q HA 0.064 4.390 4.340 -0.023 0.000 0.213 161 Q C 1.498 177.587 176.000 0.148 0.000 0.974 161 Q CA 0.495 56.334 55.803 0.060 0.000 0.918 161 Q CB -0.229 28.545 28.738 0.060 0.000 0.980 161 Q HN 0.667 nan 8.270 nan 0.000 0.505 162 L N -0.135 121.142 121.223 0.091 0.000 2.418 162 L HA -0.106 4.220 4.340 -0.023 0.000 0.218 162 L C 2.267 179.232 176.870 0.158 0.000 1.125 162 L CA 0.197 55.127 54.840 0.151 0.000 0.835 162 L CB -0.078 41.920 42.059 -0.101 0.000 0.953 162 L HN 0.195 nan 8.230 nan 0.000 0.454 163 Q N 1.108 120.945 119.800 0.061 0.000 2.096 163 Q HA -0.199 4.127 4.340 -0.023 0.000 0.208 163 Q C -0.609 175.377 176.000 -0.022 0.000 0.993 163 Q CA 2.282 58.101 55.803 0.028 0.000 0.862 163 Q CB -1.195 27.554 28.738 0.018 0.000 0.915 163 Q HN 0.241 nan 8.270 nan 0.000 0.416 164 P HA -0.132 nan 4.420 nan 0.000 0.215 164 P C 0.622 177.731 177.300 -0.318 0.000 1.153 164 P CA 1.327 64.238 63.100 -0.315 0.000 0.853 164 P CB -0.156 31.201 31.700 -0.571 0.000 0.788 165 F N -1.474 118.513 119.950 0.060 0.000 2.206 165 F HA -0.084 4.428 4.527 -0.025 0.000 0.298 165 F C 2.244 178.068 175.800 0.040 0.000 1.090 165 F CA 0.758 58.814 58.000 0.093 0.000 1.323 165 F CB -1.658 37.478 39.000 0.226 0.000 1.028 165 F HN -0.294 nan 8.300 nan 0.000 0.492 166 V N -0.082 119.928 119.914 0.160 0.000 2.720 166 V HA -0.220 3.886 4.120 -0.023 0.000 0.256 166 V C 1.443 177.605 176.094 0.112 0.000 1.082 166 V CA 1.720 64.082 62.300 0.104 0.000 1.101 166 V CB -0.598 31.277 31.823 0.088 0.000 0.693 166 V HN 0.373 nan 8.190 nan 0.000 0.479 167 E N -0.600 119.663 120.200 0.106 0.000 2.501 167 E HA 0.151 4.487 4.350 -0.023 0.000 0.200 167 E C 0.758 177.474 176.600 0.195 0.000 1.016 167 E CA -0.157 56.350 56.400 0.177 0.000 0.921 167 E CB 0.634 30.409 29.700 0.126 0.000 1.034 167 E HN 0.416 nan 8.360 nan 0.000 0.468 168 S N 2.163 117.905 115.700 0.071 0.000 2.572 168 S HA 0.060 4.516 4.470 -0.023 0.000 0.279 168 S C -1.354 173.139 174.600 -0.178 0.000 1.341 168 S CA -1.299 56.913 58.200 0.020 0.000 1.043 168 S CB 0.755 63.982 63.200 0.044 0.000 0.887 168 S HN -0.006 nan 8.310 nan 0.000 0.516 169 P HA -0.012 nan 4.420 nan 0.000 0.233 169 P C -0.049 177.079 177.300 -0.287 0.000 1.167 169 P CA 0.444 63.391 63.100 -0.255 0.000 0.770 169 P CB -0.175 31.596 31.700 0.118 0.000 0.837 170 D N 0.618 120.921 120.400 -0.162 0.000 2.374 170 D HA 0.031 4.657 4.640 -0.023 0.000 0.240 170 D C 1.368 177.575 176.300 -0.155 0.000 1.229 170 D CA -0.298 53.636 54.000 -0.111 0.000 0.895 170 D CB 0.252 41.029 40.800 -0.040 0.000 1.046 170 D HN -0.140 nan 8.370 nan 0.000 0.498 171 R N 3.012 123.408 120.500 -0.174 0.000 2.127 171 R HA -0.199 4.127 4.340 -0.023 0.000 0.238 171 R C 1.127 177.340 176.300 -0.145 0.000 1.134 171 R CA 1.698 57.709 56.100 -0.148 0.000 0.975 171 R CB 0.089 30.348 30.300 -0.068 0.000 0.865 171 R HN 0.475 nan 8.270 nan 0.000 0.447 172 D N -0.333 119.998 120.400 -0.115 0.000 2.144 172 D HA -0.192 4.434 4.640 -0.023 0.000 0.200 172 D C 1.866 178.105 176.300 -0.102 0.000 0.978 172 D CA 1.079 55.002 54.000 -0.128 0.000 0.833 172 D CB 0.060 40.816 40.800 -0.073 0.000 0.961 172 D HN 0.142 nan 8.370 nan 0.000 0.470 173 M N 0.235 119.811 119.600 -0.039 0.000 2.132 173 M HA -0.022 4.444 4.480 -0.023 0.000 0.263 173 M C 1.868 178.212 176.300 0.073 0.000 1.065 173 M CA 1.452 56.795 55.300 0.071 0.000 1.122 173 M CB -0.079 32.591 32.600 0.115 0.000 1.365 173 M HN -0.093 nan 8.290 nan 0.000 0.411 174 R N -0.236 120.244 120.500 -0.033 0.000 2.081 174 R HA -0.166 4.160 4.340 -0.023 0.000 0.235 174 R C 2.381 178.583 176.300 -0.163 0.000 1.131 174 R CA 1.711 57.786 56.100 -0.041 0.000 0.960 174 R CB -0.610 29.669 30.300 -0.035 0.000 0.856 174 R HN 0.470 nan 8.270 nan 0.000 0.436 175 K N 1.229 121.364 120.400 -0.441 0.000 2.002 175 K HA -0.147 4.159 4.320 -0.023 0.000 0.209 175 K C 2.165 178.596 176.600 -0.282 0.000 1.048 175 K CA 1.390 57.194 56.287 -0.805 0.000 0.930 175 K CB 0.032 31.895 32.500 -1.061 0.000 0.714 175 K HN 0.051 nan 8.250 nan 0.000 0.438 176 R N -0.099 120.334 120.500 -0.112 0.000 2.096 176 R HA -0.085 4.241 4.340 -0.023 0.000 0.235 176 R C 2.364 178.663 176.300 -0.002 0.000 1.127 176 R CA 1.146 57.286 56.100 0.067 0.000 0.968 176 R CB -0.276 30.153 30.300 0.215 0.000 0.861 176 R HN 0.272 nan 8.270 nan 0.000 0.440 177 A N 0.527 123.267 122.820 -0.133 0.000 1.897 177 A HA -0.098 4.207 4.320 -0.023 0.000 0.215 177 A C 2.197 179.631 177.584 -0.250 0.000 1.181 177 A CA 1.464 53.174 52.037 -0.546 0.000 0.620 177 A CB -0.305 18.530 19.000 -0.276 0.000 0.821 177 A HN 0.194 nan 8.150 nan 0.000 0.443 178 S N -0.097 115.581 115.700 -0.036 0.000 2.368 178 S HA -0.153 4.303 4.470 -0.023 0.000 0.224 178 S C 1.814 176.613 174.600 0.332 0.000 1.029 178 S CA 1.484 59.794 58.200 0.183 0.000 0.988 178 S CB -0.304 63.025 63.200 0.215 0.000 0.838 178 S HN 0.698 nan 8.310 nan 0.000 0.462 179 E N 1.393 121.737 120.200 0.240 0.000 2.110 179 E HA -0.102 4.234 4.350 -0.023 0.000 0.193 179 E C 2.340 179.049 176.600 0.182 0.000 0.988 179 E CA 0.999 57.573 56.400 0.290 0.000 0.804 179 E CB -0.256 29.562 29.700 0.197 0.000 0.745 179 E HN 0.515 nan 8.360 nan 0.000 0.458 180 A N 1.559 124.397 122.820 0.029 0.000 1.933 180 A HA -0.213 4.093 4.320 -0.023 0.000 0.218 180 A C 2.104 179.678 177.584 -0.017 0.000 1.175 180 A CA 1.573 53.593 52.037 -0.028 0.000 0.628 180 A CB -0.449 18.406 19.000 -0.241 0.000 0.814 180 A HN 0.096 nan 8.150 nan 0.000 0.444 181 R N -1.534 118.918 120.500 -0.081 0.000 2.073 181 R HA -0.123 4.203 4.340 -0.023 0.000 0.234 181 R C 1.422 177.670 176.300 -0.086 0.000 1.134 181 R CA 1.969 57.974 56.100 -0.159 0.000 0.952 181 R CB -0.369 29.738 30.300 -0.323 0.000 0.850 181 R HN 0.447 nan 8.270 nan 0.000 0.433 182 F N -0.192 119.915 119.950 0.260 0.000 2.780 182 F HA 0.084 4.594 4.527 -0.028 0.000 0.299 182 F C 2.172 178.008 175.800 0.059 0.000 1.146 182 F CA 0.716 58.857 58.000 0.234 0.000 1.428 182 F CB 0.035 39.182 39.000 0.245 0.000 1.115 182 F HN 0.007 nan 8.300 nan 0.000 0.583 183 T N -0.052 114.617 114.554 0.193 0.000 2.904 183 T HA -0.157 4.179 4.350 -0.023 0.000 0.267 183 T C 1.817 176.532 174.700 0.025 0.000 1.059 183 T CA 0.900 63.048 62.100 0.079 0.000 1.137 183 T CB -0.433 68.490 68.868 0.092 0.000 0.879 183 T HN 0.272 nan 8.240 nan 0.000 0.467 184 F N 1.235 121.151 119.950 -0.057 0.000 2.102 184 F HA -0.058 4.452 4.527 -0.028 0.000 0.298 184 F C 1.622 177.360 175.800 -0.103 0.000 1.105 184 F CA 1.232 59.167 58.000 -0.108 0.000 1.239 184 F CB -0.520 38.369 39.000 -0.186 0.000 0.991 184 F HN 0.116 nan 8.300 nan 0.000 0.474 185 F N 0.444 120.341 119.950 -0.089 0.000 2.146 185 F HA -0.185 4.340 4.527 -0.004 0.000 0.298 185 F C 2.734 178.275 175.800 -0.432 0.000 1.096 185 F CA 1.725 59.589 58.000 -0.228 0.000 1.275 185 F CB -0.967 37.856 39.000 -0.296 0.000 1.008 185 F HN 0.059 nan 8.300 nan 0.000 0.480 186 Q N 1.127 120.602 119.800 -0.541 0.000 2.084 186 Q HA -0.210 4.116 4.340 -0.023 0.000 0.202 186 Q C 1.839 177.705 176.000 -0.223 0.000 0.978 186 Q CA 1.742 57.229 55.803 -0.527 0.000 0.844 186 Q CB -0.280 28.230 28.738 -0.379 0.000 0.898 186 Q HN 0.508 nan 8.270 nan 0.000 0.426 187 E N -0.900 119.136 120.200 -0.273 0.000 2.268 187 E HA -0.151 4.185 4.350 -0.023 0.000 0.195 187 E C 1.182 177.514 176.600 -0.448 0.000 0.995 187 E CA 0.634 56.827 56.400 -0.346 0.000 0.836 187 E CB 0.025 29.457 29.700 -0.447 0.000 0.763 187 E HN 0.456 nan 8.360 nan 0.000 0.491 188 H N -0.373 118.549 119.070 -0.246 0.000 2.594 188 H HA 0.109 4.650 4.556 -0.025 0.000 0.279 188 H C 1.405 176.716 175.328 -0.029 0.000 1.042 188 H CA 0.076 55.963 56.048 -0.268 0.000 1.177 188 H CB 0.490 29.898 29.762 -0.590 0.000 1.524 188 H HN 0.266 nan 8.280 nan 0.000 0.537 189 E N 1.864 122.167 120.200 0.171 0.000 2.086 189 E HA -0.240 4.096 4.350 -0.023 0.000 0.205 189 E C 1.344 178.092 176.600 0.247 0.000 1.027 189 E CA 1.680 58.254 56.400 0.290 0.000 0.830 189 E CB 0.256 30.100 29.700 0.239 0.000 0.751 189 E HN 0.537 nan 8.360 nan 0.000 0.456 190 E N -0.104 120.180 120.200 0.140 0.000 2.085 190 E HA -0.249 4.087 4.350 -0.023 0.000 0.194 190 E C 2.075 178.745 176.600 0.117 0.000 0.994 190 E CA 1.389 57.863 56.400 0.122 0.000 0.801 190 E CB -0.053 29.689 29.700 0.070 0.000 0.743 190 E HN 0.017 nan 8.360 nan 0.000 0.453 191 K N 0.587 121.013 120.400 0.044 0.000 2.025 191 K HA -0.117 4.189 4.320 -0.023 0.000 0.207 191 K C 1.615 178.233 176.600 0.029 0.000 1.049 191 K CA 1.238 57.503 56.287 -0.037 0.000 0.933 191 K CB -0.392 31.982 32.500 -0.209 0.000 0.714 191 K HN 0.007 nan 8.250 nan 0.000 0.438 192 F N 1.568 121.620 119.950 0.170 0.000 2.216 192 F HA -0.129 4.391 4.527 -0.012 0.000 0.300 192 F C 1.855 177.882 175.800 0.378 0.000 1.085 192 F CA 1.401 59.562 58.000 0.269 0.000 1.326 192 F CB -0.383 38.747 39.000 0.216 0.000 1.027 192 F HN 0.143 nan 8.300 nan 0.000 0.497 193 D N -0.183 120.488 120.400 0.451 0.000 2.097 193 D HA -0.156 4.470 4.640 -0.023 0.000 0.197 193 D C 2.197 178.718 176.300 0.369 0.000 0.984 193 D CA 1.213 55.463 54.000 0.417 0.000 0.826 193 D CB -0.306 40.680 40.800 0.310 0.000 0.973 193 D HN 0.218 nan 8.370 nan 0.000 0.460 194 E N 0.981 121.342 120.200 0.269 0.000 2.031 194 E HA -0.096 4.240 4.350 -0.023 0.000 0.193 194 E C 2.210 178.946 176.600 0.225 0.000 0.994 194 E CA 0.749 57.268 56.400 0.199 0.000 0.800 194 E CB -0.451 29.327 29.700 0.130 0.000 0.752 194 E HN 0.243 nan 8.360 nan 0.000 0.447 195 I N -0.103 120.639 120.570 0.287 0.000 2.194 195 I HA -0.295 3.861 4.170 -0.023 0.000 0.246 195 I C 2.100 178.448 176.117 0.385 0.000 1.093 195 I CA 1.438 62.938 61.300 0.333 0.000 1.355 195 I CB -0.331 37.924 38.000 0.425 0.000 1.046 195 I HN 0.234 nan 8.210 nan 0.000 0.413 196 Y N 1.334 121.840 120.300 0.343 0.000 2.263 196 Y HA -0.260 4.283 4.550 -0.013 0.000 0.292 196 Y C 2.136 178.069 175.900 0.054 0.000 1.130 196 Y CA 1.772 59.935 58.100 0.105 0.000 1.179 196 Y CB -0.366 38.148 38.460 0.091 0.000 0.998 196 Y HN 0.203 nan 8.280 nan 0.000 0.532 197 D N -0.945 119.539 120.400 0.139 0.000 2.123 197 D HA -0.197 4.429 4.640 -0.023 0.000 0.196 197 D C 2.023 178.291 176.300 -0.052 0.000 0.992 197 D CA 1.410 55.422 54.000 0.020 0.000 0.833 197 D CB 0.046 40.906 40.800 0.101 0.000 0.954 197 D HN 0.261 nan 8.370 nan 0.000 0.455 198 Q N -0.329 119.474 119.800 0.005 0.000 2.119 198 Q HA -0.068 4.258 4.340 -0.023 0.000 0.201 198 Q C 2.504 178.465 176.000 -0.064 0.000 0.972 198 Q CA 0.563 56.361 55.803 -0.008 0.000 0.847 198 Q CB -0.118 28.645 28.738 0.041 0.000 0.903 198 Q HN 0.442 nan 8.270 nan 0.000 0.433 199 L N -0.341 120.818 121.223 -0.107 0.000 2.027 199 L HA -0.167 4.159 4.340 -0.023 0.000 0.206 199 L C 2.425 179.128 176.870 -0.277 0.000 1.074 199 L CA 0.819 55.553 54.840 -0.176 0.000 0.745 199 L CB -0.496 41.450 42.059 -0.188 0.000 0.898 199 L HN 0.015 nan 8.230 nan 0.000 0.433 200 V N 0.020 119.686 119.914 -0.415 0.000 2.407 200 V HA -0.320 3.786 4.120 -0.023 0.000 0.248 200 V C 2.531 178.515 176.094 -0.183 0.000 1.055 200 V CA 1.890 63.977 62.300 -0.355 0.000 1.049 200 V CB -0.581 30.920 31.823 -0.536 0.000 0.662 200 V HN 0.446 nan 8.190 nan 0.000 0.455 201 K N -0.166 120.144 120.400 -0.150 0.000 2.026 201 K HA -0.165 4.141 4.320 -0.023 0.000 0.208 201 K C 2.198 178.761 176.600 -0.062 0.000 1.048 201 K CA 1.777 58.016 56.287 -0.080 0.000 0.929 201 K CB -0.296 32.172 32.500 -0.053 0.000 0.713 201 K HN 0.295 nan 8.250 nan 0.000 0.439 202 V N 1.198 121.067 119.914 -0.075 0.000 2.548 202 V HA -0.153 3.953 4.120 -0.023 0.000 0.249 202 V C 2.133 178.184 176.094 -0.073 0.000 1.055 202 V CA 1.468 63.735 62.300 -0.055 0.000 1.065 202 V CB -0.307 31.490 31.823 -0.044 0.000 0.681 202 V HN 0.333 nan 8.190 nan 0.000 0.462 203 R N -0.682 119.714 120.500 -0.174 0.000 2.092 203 R HA -0.095 4.231 4.340 -0.023 0.000 0.231 203 R C 2.303 178.580 176.300 -0.038 0.000 1.119 203 R CA 1.904 57.822 56.100 -0.304 0.000 0.970 203 R CB -0.646 29.051 30.300 -1.005 0.000 0.864 203 R HN 0.495 nan 8.270 nan 0.000 0.440 204 T N 0.833 115.385 114.554 -0.004 0.000 2.708 204 T HA -0.140 4.196 4.350 -0.023 0.000 0.266 204 T C 1.940 176.695 174.700 0.092 0.000 1.037 204 T CA 1.434 63.594 62.100 0.101 0.000 1.146 204 T CB -0.259 68.645 68.868 0.059 0.000 0.865 204 T HN 0.367 nan 8.240 nan 0.000 0.435 205 A N 1.209 124.057 122.820 0.046 0.000 1.877 205 A HA -0.045 4.261 4.320 -0.023 0.000 0.216 205 A C 2.298 179.921 177.584 0.065 0.000 1.186 205 A CA 1.310 53.372 52.037 0.042 0.000 0.620 205 A CB -0.858 18.152 19.000 0.016 0.000 0.822 205 A HN 0.519 nan 8.150 nan 0.000 0.443 206 I N -0.253 120.363 120.570 0.075 0.000 2.208 206 I HA -0.325 3.831 4.170 -0.023 0.000 0.245 206 I C 2.984 179.200 176.117 0.166 0.000 1.097 206 I CA 1.151 62.511 61.300 0.100 0.000 1.363 206 I CB -0.359 37.708 38.000 0.112 0.000 1.051 206 I HN 0.383 nan 8.210 nan 0.000 0.413 207 A N 0.216 123.172 122.820 0.228 0.000 1.877 207 A HA -0.252 4.054 4.320 -0.023 0.000 0.216 207 A C 2.253 180.016 177.584 0.298 0.000 1.186 207 A CA 1.565 53.785 52.037 0.305 0.000 0.620 207 A CB -0.624 18.520 19.000 0.240 0.000 0.822 207 A HN 0.490 nan 8.150 nan 0.000 0.443 208 Q N -0.454 119.451 119.800 0.174 0.000 2.119 208 Q HA -0.139 4.187 4.340 -0.023 0.000 0.201 208 Q C 1.991 178.025 176.000 0.058 0.000 0.972 208 Q CA 1.465 57.332 55.803 0.106 0.000 0.847 208 Q CB -0.195 28.587 28.738 0.072 0.000 0.903 208 Q HN 0.625 nan 8.270 nan 0.000 0.433 209 K N 0.550 120.983 120.400 0.056 0.000 2.148 209 K HA -0.065 4.241 4.320 -0.023 0.000 0.204 209 K C 1.733 178.328 176.600 -0.008 0.000 1.050 209 K CA 0.779 57.074 56.287 0.013 0.000 0.942 209 K CB 0.064 32.567 32.500 0.004 0.000 0.724 209 K HN 0.188 nan 8.250 nan 0.000 0.446 210 L N -0.558 120.687 121.223 0.036 0.000 2.599 210 L HA 0.081 4.406 4.340 -0.023 0.000 0.230 210 L C 1.090 177.809 176.870 -0.253 0.000 1.141 210 L CA 0.401 55.221 54.840 -0.035 0.000 0.877 210 L CB 0.166 42.318 42.059 0.154 0.000 1.009 210 L HN 0.444 nan 8.230 nan 0.000 0.447 211 G N -0.773 107.917 108.800 -0.184 0.000 2.176 211 G HA2 -0.257 3.689 3.960 -0.023 0.000 0.232 211 G HA3 -0.257 3.689 3.960 -0.023 0.000 0.232 211 G C 0.067 174.784 174.900 -0.305 0.000 0.986 211 G CA -0.583 44.357 45.100 -0.266 0.000 0.643 211 G HN 0.124 nan 8.290 nan 0.000 0.522 212 F N 0.543 120.475 119.950 -0.029 0.000 2.371 212 F HA 0.559 5.075 4.527 -0.020 0.000 0.329 212 F C 1.640 177.429 175.800 -0.019 0.000 1.107 212 F CA -0.100 57.877 58.000 -0.037 0.000 1.137 212 F CB 1.201 40.170 39.000 -0.052 0.000 1.214 212 F HN -0.017 nan 8.300 nan 0.000 0.536 213 K N 0.773 121.283 120.400 0.183 0.000 2.057 213 K HA -0.150 4.156 4.320 -0.023 0.000 0.207 213 K C -0.162 176.504 176.600 0.110 0.000 1.049 213 K CA 1.661 58.008 56.287 0.100 0.000 0.931 213 K CB 0.020 32.559 32.500 0.066 0.000 0.714 213 K HN 0.901 nan 8.250 nan 0.000 0.440 214 N N -3.197 115.582 118.700 0.132 0.000 3.277 214 N HA -0.013 4.713 4.740 -0.023 0.000 0.278 214 N C -0.074 175.506 175.510 0.116 0.000 1.544 214 N CA -0.726 52.407 53.050 0.139 0.000 0.869 214 N CB -0.379 38.185 38.487 0.128 0.000 1.584 214 N HN -0.153 nan 8.380 nan 0.000 0.564 215 F N 0.657 120.608 119.950 0.001 0.000 2.333 215 F HA 0.024 4.534 4.527 -0.028 0.000 0.300 215 F C 1.515 177.199 175.800 -0.192 0.000 1.083 215 F CA 0.857 58.774 58.000 -0.138 0.000 1.395 215 F CB -0.045 38.813 39.000 -0.238 0.000 1.056 215 F HN 0.309 nan 8.300 nan 0.000 0.529 216 V N 0.454 120.309 119.914 -0.100 0.000 2.220 216 V HA -0.412 3.694 4.120 -0.023 0.000 0.250 216 V C 2.430 178.181 176.094 -0.572 0.000 1.056 216 V CA 2.516 64.653 62.300 -0.270 0.000 1.016 216 V CB -0.918 30.851 31.823 -0.090 0.000 0.639 216 V HN 0.407 nan 8.190 nan 0.000 0.446 217 E N -0.502 119.381 120.200 -0.528 0.000 2.153 217 E HA -0.245 4.091 4.350 -0.023 0.000 0.194 217 E C 2.075 178.140 176.600 -0.891 0.000 0.988 217 E CA 1.254 57.300 56.400 -0.589 0.000 0.811 217 E CB -0.083 29.434 29.700 -0.306 0.000 0.746 217 E HN 0.471 nan 8.360 nan 0.000 0.466 218 L N -0.133 120.301 121.223 -1.316 0.000 2.109 218 L HA 0.077 4.403 4.340 -0.023 0.000 0.207 218 L C 2.112 178.407 176.870 -0.958 0.000 1.086 218 L CA 2.100 56.146 54.840 -1.323 0.000 0.760 218 L CB -0.711 40.631 42.059 -1.194 0.000 0.910 218 L HN 0.123 nan 8.230 nan 0.000 0.437 219 G N -1.551 106.503 108.800 -1.245 0.000 2.422 219 G HA2 -0.304 3.642 3.960 -0.023 0.000 0.218 219 G HA3 -0.304 3.642 3.960 -0.023 0.000 0.218 219 G C 1.307 175.983 174.900 -0.374 0.000 1.146 219 G CA 0.918 45.545 45.100 -0.789 0.000 0.769 219 G HN 0.456 nan 8.290 nan 0.000 0.547 220 Y N 1.135 121.074 120.300 -0.602 0.000 2.314 220 Y HA 0.146 4.681 4.550 -0.025 0.000 0.293 220 Y C 3.031 178.733 175.900 -0.329 0.000 1.129 220 Y CA 0.485 58.326 58.100 -0.433 0.000 1.201 220 Y CB -0.321 37.874 38.460 -0.443 0.000 0.999 220 Y HN 0.260 nan 8.280 nan 0.000 0.541 221 A N 0.078 122.789 122.820 -0.182 0.000 1.929 221 A HA -0.150 4.156 4.320 -0.023 0.000 0.216 221 A C 2.252 179.769 177.584 -0.111 0.000 1.176 221 A CA 1.271 53.226 52.037 -0.137 0.000 0.628 221 A CB -0.465 18.461 19.000 -0.123 0.000 0.816 221 A HN 0.364 nan 8.150 nan 0.000 0.444 222 R N -0.577 119.843 120.500 -0.135 0.000 2.120 222 R HA 0.005 4.331 4.340 -0.023 0.000 0.234 222 R C 1.339 177.605 176.300 -0.056 0.000 1.123 222 R CA 1.162 57.224 56.100 -0.063 0.000 0.975 222 R CB -0.370 29.909 30.300 -0.035 0.000 0.866 222 R HN 0.479 nan 8.270 nan 0.000 0.446 223 L N -0.315 120.848 121.223 -0.100 0.000 2.591 223 L HA 0.177 4.503 4.340 -0.023 0.000 0.228 223 L C 1.019 177.821 176.870 -0.113 0.000 1.133 223 L CA 0.216 54.991 54.840 -0.108 0.000 0.880 223 L CB 0.145 42.113 42.059 -0.152 0.000 1.033 223 L HN 0.397 nan 8.230 nan 0.000 0.450 224 G N 1.121 109.859 108.800 -0.104 0.000 2.179 224 G HA2 -0.335 3.611 3.960 -0.023 0.000 0.257 224 G HA3 -0.335 3.611 3.960 -0.023 0.000 0.257 224 G C 0.292 175.116 174.900 -0.127 0.000 1.010 224 G CA -0.061 44.982 45.100 -0.095 0.000 0.736 224 G HN 0.429 nan 8.290 nan 0.000 0.513 225 R N 0.520 120.897 120.500 -0.205 0.000 2.357 225 R HA 0.359 4.685 4.340 -0.023 0.000 0.330 225 R C 1.725 177.878 176.300 -0.245 0.000 1.102 225 R CA 0.673 56.565 56.100 -0.346 0.000 0.974 225 R CB 0.221 30.160 30.300 -0.601 0.000 1.002 225 R HN 0.440 nan 8.270 nan 0.000 0.463 226 T N -2.610 111.849 114.554 -0.158 0.000 2.990 226 T HA -0.018 4.318 4.350 -0.023 0.000 0.250 226 T C 0.754 175.426 174.700 -0.046 0.000 1.041 226 T CA 0.182 62.232 62.100 -0.084 0.000 1.010 226 T CB 0.211 69.057 68.868 -0.036 0.000 1.003 226 T HN 0.535 nan 8.240 nan 0.000 0.499 227 D N 0.408 120.808 120.400 -0.000 0.000 2.431 227 D HA 0.211 4.837 4.640 -0.023 0.000 0.213 227 D C 0.071 176.450 176.300 0.130 0.000 1.130 227 D CA -0.706 53.351 54.000 0.095 0.000 0.834 227 D CB -0.350 40.568 40.800 0.198 0.000 0.985 227 D HN 0.717 nan 8.370 nan 0.000 0.504 228 Y N -1.308 118.954 120.300 -0.063 0.000 2.624 228 Y HA 0.620 5.155 4.550 -0.024 0.000 0.334 228 Y C -1.511 174.350 175.900 -0.065 0.000 1.155 228 Y CA -1.600 56.369 58.100 -0.218 0.000 1.046 228 Y CB 0.542 38.698 38.460 -0.507 0.000 1.316 228 Y HN -0.098 nan 8.280 nan 0.000 0.457 229 N N 0.483 119.228 118.700 0.075 0.000 3.038 229 N HA 0.659 5.385 4.740 -0.023 0.000 0.307 229 N C 0.367 175.930 175.510 0.090 0.000 1.441 229 N CA -0.526 52.516 53.050 -0.013 0.000 0.772 229 N CB 0.919 39.307 38.487 -0.164 0.000 1.651 229 N HN 0.936 nan 8.380 nan 0.000 0.593 230 A N -0.303 122.347 122.820 -0.283 0.000 1.940 230 A HA -0.176 4.130 4.320 -0.023 0.000 0.219 230 A C 1.592 179.165 177.584 -0.017 0.000 1.176 230 A CA 1.789 53.761 52.037 -0.108 0.000 0.631 230 A CB -0.956 17.864 19.000 -0.300 0.000 0.814 230 A HN 0.746 nan 8.150 nan 0.000 0.446 231 E N -0.407 119.766 120.200 -0.045 0.000 2.051 231 E HA -0.131 4.205 4.350 -0.023 0.000 0.192 231 E C 2.037 178.674 176.600 0.061 0.000 0.991 231 E CA 1.520 57.918 56.400 -0.004 0.000 0.799 231 E CB -0.423 29.264 29.700 -0.022 0.000 0.748 231 E HN 0.688 nan 8.360 nan 0.000 0.449 232 M N -0.291 119.341 119.600 0.053 0.000 2.117 232 M HA -0.145 4.321 4.480 -0.023 0.000 0.262 232 M C 2.116 178.611 176.300 0.326 0.000 1.065 232 M CA 0.944 56.293 55.300 0.081 0.000 1.114 232 M CB -0.137 32.312 32.600 -0.252 0.000 1.361 232 M HN -0.002 nan 8.290 nan 0.000 0.408 233 V N 0.259 120.383 119.914 0.351 0.000 2.343 233 V HA -0.248 3.858 4.120 -0.023 0.000 0.247 233 V C 2.579 178.882 176.094 0.349 0.000 1.051 233 V CA 1.989 64.562 62.300 0.455 0.000 1.036 233 V CB -1.068 31.037 31.823 0.471 0.000 0.654 233 V HN 0.524 nan 8.190 nan 0.000 0.451 234 A N -0.409 122.524 122.820 0.188 0.000 1.930 234 A HA -0.243 4.063 4.320 -0.023 0.000 0.217 234 A C 2.341 180.026 177.584 0.169 0.000 1.175 234 A CA 2.030 54.142 52.037 0.124 0.000 0.627 234 A CB -0.437 18.584 19.000 0.034 0.000 0.815 234 A HN 0.523 nan 8.150 nan 0.000 0.443 235 K N -1.557 118.962 120.400 0.198 0.000 2.148 235 K HA -0.121 4.185 4.320 -0.023 0.000 0.204 235 K C 1.747 178.490 176.600 0.239 0.000 1.050 235 K CA 1.395 57.796 56.287 0.190 0.000 0.942 235 K CB -0.281 32.334 32.500 0.192 0.000 0.724 235 K HN 0.422 nan 8.250 nan 0.000 0.446 236 F N 1.842 121.902 119.950 0.184 0.000 2.146 236 F HA -0.078 4.427 4.527 -0.036 0.000 0.298 236 F C 2.028 177.891 175.800 0.106 0.000 1.096 236 F CA 1.250 59.333 58.000 0.138 0.000 1.275 236 F CB 0.016 39.081 39.000 0.108 0.000 1.008 236 F HN -0.078 nan 8.300 nan 0.000 0.480 237 R N 0.500 121.096 120.500 0.160 0.000 2.096 237 R HA -0.143 4.183 4.340 -0.023 0.000 0.235 237 R C 2.171 178.504 176.300 0.055 0.000 1.127 237 R CA 1.664 57.802 56.100 0.063 0.000 0.968 237 R CB -0.414 29.995 30.300 0.182 0.000 0.861 237 R HN 0.317 nan 8.270 nan 0.000 0.440 238 K N 0.640 121.079 120.400 0.065 0.000 2.148 238 K HA -0.159 4.147 4.320 -0.023 0.000 0.204 238 K C 2.164 178.738 176.600 -0.043 0.000 1.050 238 K CA 1.211 57.516 56.287 0.030 0.000 0.942 238 K CB 0.008 32.525 32.500 0.029 0.000 0.724 238 K HN 0.294 nan 8.250 nan 0.000 0.446 239 Q N 0.253 120.010 119.800 -0.070 0.000 2.123 239 Q HA -0.096 4.230 4.340 -0.023 0.000 0.199 239 Q C 2.148 178.087 176.000 -0.102 0.000 0.966 239 Q CA 1.061 56.828 55.803 -0.060 0.000 0.845 239 Q CB 0.063 28.788 28.738 -0.022 0.000 0.907 239 Q HN 0.091 nan 8.270 nan 0.000 0.439 240 V N 1.263 121.039 119.914 -0.229 0.000 2.427 240 V HA -0.263 3.843 4.120 -0.023 0.000 0.248 240 V C 2.191 178.280 176.094 -0.008 0.000 1.051 240 V CA 2.046 64.248 62.300 -0.165 0.000 1.048 240 V CB -0.527 31.142 31.823 -0.256 0.000 0.666 240 V HN 0.422 nan 8.190 nan 0.000 0.456 241 E N 0.561 120.796 120.200 0.058 0.000 2.051 241 E HA -0.292 4.044 4.350 -0.023 0.000 0.192 241 E C 2.306 178.856 176.600 -0.083 0.000 0.991 241 E CA 1.772 58.198 56.400 0.043 0.000 0.799 241 E CB -0.111 29.576 29.700 -0.022 0.000 0.748 241 E HN 0.595 nan 8.360 nan 0.000 0.449 242 K N -0.561 119.735 120.400 -0.173 0.000 2.007 242 K HA -0.155 4.151 4.320 -0.023 0.000 0.206 242 K C 2.098 178.518 176.600 -0.301 0.000 1.047 242 K CA 1.563 57.668 56.287 -0.303 0.000 0.937 242 K CB -0.087 32.109 32.500 -0.506 0.000 0.718 242 K HN 0.291 nan 8.250 nan 0.000 0.438 243 H N -0.460 118.587 119.070 -0.039 0.000 2.525 243 H HA 0.101 4.642 4.556 -0.025 0.000 0.275 243 H C 1.966 177.274 175.328 -0.032 0.000 0.984 243 H CA 1.005 57.031 56.048 -0.036 0.000 1.264 243 H CB 0.408 30.145 29.762 -0.042 0.000 1.432 243 H HN 0.256 nan 8.280 nan 0.000 0.549 244 I N -0.479 120.132 120.570 0.068 0.000 3.300 244 I HA -0.086 4.070 4.170 -0.023 0.000 0.279 244 I C 2.314 178.449 176.117 0.031 0.000 1.172 244 I CA 0.206 61.533 61.300 0.045 0.000 1.431 244 I CB 0.092 38.116 38.000 0.040 0.000 1.240 244 I HN -0.108 nan 8.210 nan 0.000 0.453 245 V N 2.485 122.417 119.914 0.030 0.000 2.278 245 V HA -0.200 3.906 4.120 -0.023 0.000 0.251 245 V C -0.355 175.738 176.094 -0.001 0.000 1.062 245 V CA 2.447 64.761 62.300 0.025 0.000 1.038 245 V CB -1.838 29.995 31.823 0.017 0.000 0.646 245 V HN 0.282 nan 8.190 nan 0.000 0.447 246 P HA -0.134 nan 4.420 nan 0.000 0.216 246 P C 1.773 179.069 177.300 -0.006 0.000 1.150 246 P CA 1.558 64.648 63.100 -0.016 0.000 0.837 246 P CB -0.044 31.646 31.700 -0.017 0.000 0.786 247 I N -0.888 119.684 120.570 0.003 0.000 2.252 247 I HA -0.209 3.947 4.170 -0.023 0.000 0.245 247 I C 2.331 178.448 176.117 -0.000 0.000 1.102 247 I CA 1.320 62.621 61.300 0.002 0.000 1.385 247 I CB -0.850 37.150 38.000 -0.001 0.000 1.064 247 I HN -0.093 nan 8.210 nan 0.000 0.414 248 A N 0.631 123.454 122.820 0.004 0.000 1.902 248 A HA -0.156 4.150 4.320 -0.023 0.000 0.217 248 A C 2.442 180.023 177.584 -0.005 0.000 1.181 248 A CA 1.742 53.782 52.037 0.004 0.000 0.623 248 A CB -0.985 18.027 19.000 0.020 0.000 0.818 248 A HN 0.238 nan 8.150 nan 0.000 0.443 249 V N 0.143 120.051 119.914 -0.011 0.000 2.332 249 V HA -0.291 3.815 4.120 -0.023 0.000 0.248 249 V C 2.443 178.527 176.094 -0.016 0.000 1.055 249 V CA 2.413 64.700 62.300 -0.021 0.000 1.038 249 V CB -0.662 31.143 31.823 -0.029 0.000 0.651 249 V HN 0.558 nan 8.190 nan 0.000 0.450 250 K N -0.401 119.995 120.400 -0.008 0.000 2.148 250 K HA -0.055 4.251 4.320 -0.023 0.000 0.204 250 K C 2.091 178.697 176.600 0.010 0.000 1.050 250 K CA 1.116 57.403 56.287 -0.000 0.000 0.942 250 K CB -0.215 32.288 32.500 0.004 0.000 0.724 250 K HN 0.366 nan 8.250 nan 0.000 0.446 251 L N 0.579 121.807 121.223 0.008 0.000 2.093 251 L HA -0.139 4.187 4.340 -0.023 0.000 0.208 251 L C 2.466 179.343 176.870 0.012 0.000 1.085 251 L CA 0.858 55.708 54.840 0.017 0.000 0.755 251 L CB -0.207 41.848 42.059 -0.008 0.000 0.904 251 L HN 0.119 nan 8.230 nan 0.000 0.435 252 R N 0.011 120.508 120.500 -0.005 0.000 2.075 252 R HA -0.166 4.160 4.340 -0.023 0.000 0.232 252 R C 2.087 178.381 176.300 -0.010 0.000 1.126 252 R CA 1.168 57.260 56.100 -0.014 0.000 0.963 252 R CB -0.511 29.771 30.300 -0.030 0.000 0.858 252 R HN 0.286 nan 8.270 nan 0.000 0.435 253 E N 1.219 121.414 120.200 -0.009 0.000 2.110 253 E HA -0.173 4.163 4.350 -0.023 0.000 0.193 253 E C 1.974 178.577 176.600 0.006 0.000 0.988 253 E CA 1.366 57.762 56.400 -0.007 0.000 0.804 253 E CB -0.159 29.535 29.700 -0.009 0.000 0.745 253 E HN 0.199 nan 8.360 nan 0.000 0.458 254 R N -0.028 120.483 120.500 0.019 0.000 2.092 254 R HA -0.127 4.199 4.340 -0.023 0.000 0.231 254 R C 2.459 178.780 176.300 0.035 0.000 1.119 254 R CA 1.616 57.738 56.100 0.036 0.000 0.970 254 R CB -0.208 30.132 30.300 0.068 0.000 0.864 254 R HN 0.368 nan 8.270 nan 0.000 0.440 255 Q N 0.380 120.197 119.800 0.027 0.000 2.083 255 Q HA -0.190 4.136 4.340 -0.023 0.000 0.198 255 Q C 2.219 178.223 176.000 0.007 0.000 0.969 255 Q CA 1.284 57.090 55.803 0.005 0.000 0.838 255 Q CB -0.102 28.629 28.738 -0.012 0.000 0.900 255 Q HN 0.256 nan 8.270 nan 0.000 0.436 256 R N 0.540 121.044 120.500 0.007 0.000 2.080 256 R HA -0.223 4.103 4.340 -0.023 0.000 0.236 256 R C 2.137 178.450 176.300 0.021 0.000 1.137 256 R CA 1.983 58.090 56.100 0.011 0.000 0.943 256 R CB -0.284 30.014 30.300 -0.004 0.000 0.846 256 R HN 0.403 nan 8.270 nan 0.000 0.431 257 E N 0.128 120.338 120.200 0.016 0.000 2.077 257 E HA -0.251 4.085 4.350 -0.023 0.000 0.193 257 E C 2.205 178.820 176.600 0.025 0.000 0.989 257 E CA 1.205 57.615 56.400 0.017 0.000 0.800 257 E CB -0.037 29.670 29.700 0.011 0.000 0.746 257 E HN 0.269 nan 8.360 nan 0.000 0.452 258 R N 0.681 121.194 120.500 0.023 0.000 2.073 258 R HA -0.138 4.188 4.340 -0.023 0.000 0.234 258 R C 2.548 178.879 176.300 0.052 0.000 1.134 258 R CA 1.897 58.014 56.100 0.028 0.000 0.952 258 R CB -0.403 29.904 30.300 0.013 0.000 0.850 258 R HN 0.408 nan 8.270 nan 0.000 0.433 259 I N -3.176 117.433 120.570 0.066 0.000 3.578 259 I HA 0.310 4.466 4.170 -0.023 0.000 0.295 259 I C 0.930 177.121 176.117 0.123 0.000 1.280 259 I CA 0.734 62.116 61.300 0.137 0.000 1.347 259 I CB 0.267 38.409 38.000 0.236 0.000 1.051 259 I HN 0.329 nan 8.210 nan 0.000 0.460 260 G N 2.187 111.032 108.800 0.076 0.000 2.153 260 G HA2 -0.252 3.694 3.960 -0.023 0.000 0.252 260 G HA3 -0.252 3.694 3.960 -0.023 0.000 0.252 260 G C 0.300 175.230 174.900 0.050 0.000 0.994 260 G CA 0.327 45.462 45.100 0.057 0.000 0.698 260 G HN 0.775 nan 8.290 nan 0.000 0.521 261 V N -2.414 117.531 119.914 0.052 0.000 2.834 261 V HA 0.667 4.773 4.120 -0.023 0.000 0.301 261 V C 1.491 177.597 176.094 0.019 0.000 1.066 261 V CA 0.514 62.837 62.300 0.038 0.000 1.052 261 V CB 1.799 33.644 31.823 0.037 0.000 1.021 261 V HN 0.336 nan 8.190 nan 0.000 0.480 262 E N 2.108 122.317 120.200 0.016 0.000 2.077 262 E HA -0.095 4.241 4.350 -0.023 0.000 0.193 262 E C 0.299 176.895 176.600 -0.006 0.000 0.989 262 E CA 1.236 57.641 56.400 0.007 0.000 0.800 262 E CB 0.228 29.934 29.700 0.011 0.000 0.746 262 E HN 0.784 nan 8.360 nan 0.000 0.452 263 K N 0.444 120.834 120.400 -0.016 0.000 2.482 263 K HA 0.270 4.576 4.320 -0.023 0.000 0.251 263 K C -1.417 175.141 176.600 -0.071 0.000 0.936 263 K CA -0.764 55.498 56.287 -0.041 0.000 0.791 263 K CB 2.112 34.585 32.500 -0.044 0.000 1.213 263 K HN -0.054 nan 8.250 nan 0.000 0.428 264 L N 4.119 125.296 121.223 -0.077 0.000 2.433 264 L HA 0.161 4.487 4.340 -0.023 0.000 0.284 264 L C -0.554 176.216 176.870 -0.167 0.000 1.120 264 L CA 0.501 55.282 54.840 -0.099 0.000 0.879 264 L CB -0.280 41.738 42.059 -0.068 0.000 1.232 264 L HN 0.432 nan 8.230 nan 0.000 0.454 265 K N 3.422 123.651 120.400 -0.284 0.000 2.109 265 K HA 0.154 4.460 4.320 -0.023 0.000 0.243 265 K C 0.828 177.227 176.600 -0.336 0.000 1.006 265 K CA -0.080 55.978 56.287 -0.382 0.000 0.917 265 K CB 0.627 32.666 32.500 -0.768 0.000 1.081 265 K HN 0.582 nan 8.250 nan 0.000 0.468 266 Y N -0.273 119.827 120.300 -0.334 0.000 2.241 266 Y HA -0.296 4.238 4.550 -0.026 0.000 0.286 266 Y C 1.499 177.403 175.900 0.007 0.000 1.166 266 Y CA 0.904 58.913 58.100 -0.151 0.000 1.203 266 Y CB -0.725 37.740 38.460 0.009 0.000 0.977 266 Y HN 0.635 nan 8.280 nan 0.000 0.529 267 Y N -0.603 119.349 120.300 -0.581 0.000 2.477 267 Y HA 0.284 4.821 4.550 -0.021 0.000 0.303 267 Y C 0.435 176.254 175.900 -0.136 0.000 1.202 267 Y CA -0.650 57.212 58.100 -0.397 0.000 1.282 267 Y CB -0.578 37.567 38.460 -0.525 0.000 1.071 267 Y HN 0.169 nan 8.280 nan 0.000 0.510 268 D N 0.295 120.645 120.400 -0.083 0.000 2.479 268 D HA -0.028 4.598 4.640 -0.023 0.000 0.221 268 D C 1.354 177.705 176.300 0.086 0.000 1.104 268 D CA 0.277 54.300 54.000 0.038 0.000 0.849 268 D CB 0.159 40.936 40.800 -0.040 0.000 1.072 268 D HN 0.529 nan 8.370 nan 0.000 0.502 269 E N 1.431 121.654 120.200 0.039 0.000 2.160 269 E HA -0.137 4.199 4.350 -0.023 0.000 0.195 269 E C 1.738 178.396 176.600 0.096 0.000 0.991 269 E CA 1.062 57.493 56.400 0.051 0.000 0.810 269 E CB 0.051 29.772 29.700 0.035 0.000 0.742 269 E HN 0.131 nan 8.360 nan 0.000 0.466 270 A N 0.586 123.489 122.820 0.138 0.000 2.208 270 A HA 0.004 4.310 4.320 -0.023 0.000 0.209 270 A C 0.489 178.170 177.584 0.162 0.000 1.161 270 A CA -0.106 52.018 52.037 0.146 0.000 0.782 270 A CB -0.094 19.000 19.000 0.155 0.000 0.816 270 A HN 0.163 nan 8.150 nan 0.000 0.477 271 F N 0.560 120.516 119.950 0.009 0.000 2.335 271 F HA 0.412 4.923 4.527 -0.027 0.000 0.365 271 F C 0.826 176.593 175.800 -0.055 0.000 1.122 271 F CA -0.688 57.310 58.000 -0.004 0.000 1.151 271 F CB 1.237 40.252 39.000 0.025 0.000 1.282 271 F HN -0.113 nan 8.300 nan 0.000 0.513 272 V N 5.342 124.995 119.914 -0.435 0.000 2.725 272 V HA 0.038 4.144 4.120 -0.023 0.000 0.247 272 V C -0.108 175.427 176.094 -0.931 0.000 1.058 272 V CA 0.832 62.766 62.300 -0.610 0.000 1.080 272 V CB -0.627 30.811 31.823 -0.641 0.000 0.713 272 V HN 0.415 nan 8.190 nan 0.000 0.465 273 F N -0.118 119.526 119.950 -0.510 0.000 2.556 273 F HA 0.483 4.999 4.527 -0.018 0.000 0.314 273 F C -1.690 173.804 175.800 -0.511 0.000 1.106 273 F CA -2.320 55.458 58.000 -0.371 0.000 0.911 273 F CB 1.510 40.367 39.000 -0.240 0.000 1.190 273 F HN -0.219 nan 8.300 nan 0.000 0.448 274 P HA -0.130 nan 4.420 nan 0.000 0.220 274 P C 1.033 178.439 177.300 0.176 0.000 1.148 274 P CA 1.597 64.804 63.100 0.178 0.000 0.803 274 P CB -0.187 31.608 31.700 0.159 0.000 0.782 275 T N -4.008 110.597 114.554 0.084 0.000 3.194 275 T HA 0.414 4.750 4.350 -0.023 0.000 0.251 275 T C 0.937 175.669 174.700 0.053 0.000 1.132 275 T CA 0.147 62.282 62.100 0.059 0.000 1.028 275 T CB -0.838 68.025 68.868 -0.008 0.000 0.976 275 T HN 0.366 nan 8.240 nan 0.000 0.535 276 G N 1.247 110.063 108.800 0.027 0.000 2.697 276 G HA2 -0.096 3.850 3.960 -0.023 0.000 0.686 276 G HA3 -0.096 3.850 3.960 -0.023 0.000 0.686 276 G C -0.986 173.896 174.900 -0.030 0.000 1.179 276 G CA -1.168 43.950 45.100 0.030 0.000 0.765 276 G HN 0.377 nan 8.290 nan 0.000 0.649 277 N N 2.089 120.767 118.700 -0.037 0.000 2.453 277 N HA 0.432 5.158 4.740 -0.023 0.000 0.253 277 N C -1.802 173.711 175.510 0.005 0.000 1.252 277 N CA -0.789 52.260 53.050 -0.002 0.000 0.917 277 N CB 0.639 39.082 38.487 -0.074 0.000 1.117 277 N HN 0.523 nan 8.380 nan 0.000 0.442 278 P HA 0.089 nan 4.420 nan 0.000 0.268 278 P C -0.631 176.747 177.300 0.131 0.000 1.204 278 P CA 0.207 63.284 63.100 -0.038 0.000 0.768 278 P CB 0.607 32.149 31.700 -0.262 0.000 0.842 279 M N 4.303 124.066 119.600 0.272 0.000 2.395 279 M HA 0.376 4.842 4.480 -0.023 0.000 0.307 279 M C -2.476 173.949 176.300 0.208 0.000 1.091 279 M CA -2.699 52.748 55.300 0.245 0.000 0.919 279 M CB 2.192 34.831 32.600 0.065 0.000 1.662 279 M HN 0.142 nan 8.290 nan 0.000 0.440 280 P HA 0.054 nan 4.420 nan 0.000 0.268 280 P C -0.396 176.758 177.300 -0.245 0.000 1.205 280 P CA -0.065 62.861 63.100 -0.290 0.000 0.771 280 P CB 0.600 32.146 31.700 -0.256 0.000 0.858 281 K N 1.616 121.784 120.400 -0.387 0.000 2.862 281 K HA 0.427 4.733 4.320 -0.023 0.000 0.229 281 K C 0.842 176.561 176.600 -1.468 0.000 1.107 281 K CA -0.070 55.800 56.287 -0.695 0.000 1.222 281 K CB -0.242 31.991 32.500 -0.445 0.000 1.067 281 K HN 0.768 nan 8.250 nan 0.000 0.464 282 G N 0.687 108.795 108.800 -1.153 0.000 2.356 282 G HA2 0.165 4.111 3.960 -0.023 0.000 0.294 282 G HA3 0.165 4.111 3.960 -0.023 0.000 0.294 282 G C -1.522 173.263 174.900 -0.191 0.000 1.423 282 G CA -0.873 43.623 45.100 -1.007 0.000 0.806 282 G HN 0.147 nan 8.290 nan 0.000 0.527 283 D N -0.277 120.122 120.400 -0.002 0.000 2.398 283 D HA 0.534 5.160 4.640 -0.023 0.000 0.264 283 D C 1.808 178.263 176.300 0.258 0.000 1.263 283 D CA 0.356 54.420 54.000 0.107 0.000 1.037 283 D CB 0.302 41.145 40.800 0.070 0.000 1.101 283 D HN 0.776 nan 8.370 nan 0.000 0.551 284 A N -0.141 122.818 122.820 0.232 0.000 1.908 284 A HA -0.279 4.027 4.320 -0.023 0.000 0.218 284 A C 1.920 179.638 177.584 0.224 0.000 1.181 284 A CA 1.954 54.170 52.037 0.298 0.000 0.627 284 A CB -1.325 17.781 19.000 0.176 0.000 0.818 284 A HN 0.702 nan 8.150 nan 0.000 0.445 285 N N -2.048 116.748 118.700 0.160 0.000 2.166 285 N HA -0.210 4.516 4.740 -0.023 0.000 0.186 285 N C 1.571 177.184 175.510 0.171 0.000 1.019 285 N CA 1.392 54.514 53.050 0.120 0.000 0.856 285 N CB -0.246 38.290 38.487 0.083 0.000 0.993 285 N HN 0.778 nan 8.380 nan 0.000 0.426 286 W N 2.021 123.344 121.300 0.038 0.000 2.363 286 W HA -0.001 4.644 4.660 -0.025 0.000 0.296 286 W C 1.651 178.213 176.519 0.071 0.000 1.212 286 W CA 0.933 58.295 57.345 0.029 0.000 1.260 286 W CB -0.179 29.283 29.460 0.004 0.000 1.131 286 W HN -0.043 nan 8.180 nan 0.000 0.530 287 I N 0.311 121.072 120.570 0.319 0.000 2.226 287 I HA -0.330 3.826 4.170 -0.023 0.000 0.245 287 I C 2.330 178.543 176.117 0.160 0.000 1.100 287 I CA 1.518 62.951 61.300 0.221 0.000 1.374 287 I CB -0.618 37.571 38.000 0.315 0.000 1.057 287 I HN -0.040 nan 8.210 nan 0.000 0.413 288 I N 0.589 121.265 120.570 0.178 0.000 2.208 288 I HA -0.296 3.860 4.170 -0.023 0.000 0.245 288 I C 2.618 178.828 176.117 0.155 0.000 1.097 288 I CA 1.364 62.795 61.300 0.219 0.000 1.363 288 I CB -0.328 37.745 38.000 0.121 0.000 1.051 288 I HN 0.246 nan 8.210 nan 0.000 0.413 289 E N 1.671 121.862 120.200 -0.015 0.000 2.077 289 E HA -0.236 4.100 4.350 -0.023 0.000 0.193 289 E C 1.717 178.180 176.600 -0.229 0.000 0.989 289 E CA 1.879 58.215 56.400 -0.106 0.000 0.800 289 E CB -0.296 29.306 29.700 -0.164 0.000 0.746 289 E HN 0.439 nan 8.360 nan 0.000 0.452 290 N N -0.672 117.772 118.700 -0.427 0.000 2.309 290 N HA -0.021 4.705 4.740 -0.023 0.000 0.182 290 N C 1.609 176.848 175.510 -0.453 0.000 1.018 290 N CA 1.005 53.679 53.050 -0.625 0.000 0.876 290 N CB -0.272 37.525 38.487 -1.151 0.000 0.972 290 N HN 0.314 nan 8.380 nan 0.000 0.434 291 G N 1.099 109.817 108.800 -0.138 0.000 2.402 291 G HA2 -0.285 3.661 3.960 -0.023 0.000 0.216 291 G HA3 -0.285 3.661 3.960 -0.023 0.000 0.216 291 G C 1.376 175.955 174.900 -0.535 0.000 1.162 291 G CA 0.636 45.546 45.100 -0.317 0.000 0.777 291 G HN 0.263 nan 8.290 nan 0.000 0.539 292 K N 0.665 121.006 120.400 -0.099 0.000 2.026 292 K HA -0.106 4.200 4.320 -0.023 0.000 0.208 292 K C 2.395 178.915 176.600 -0.135 0.000 1.048 292 K CA 1.625 57.965 56.287 0.087 0.000 0.929 292 K CB -0.272 32.325 32.500 0.163 0.000 0.713 292 K HN 0.265 nan 8.250 nan 0.000 0.439 293 K N 0.746 121.013 120.400 -0.222 0.000 2.020 293 K HA -0.220 4.086 4.320 -0.023 0.000 0.212 293 K C 2.337 178.695 176.600 -0.403 0.000 1.050 293 K CA 2.000 58.128 56.287 -0.266 0.000 0.929 293 K CB -0.208 32.117 32.500 -0.291 0.000 0.714 293 K HN 0.272 nan 8.250 nan 0.000 0.443 294 M N -0.297 118.945 119.600 -0.597 0.000 2.065 294 M HA -0.229 4.237 4.480 -0.023 0.000 0.259 294 M C 1.667 177.325 176.300 -1.070 0.000 1.069 294 M CA 1.787 56.473 55.300 -1.024 0.000 1.110 294 M CB -0.268 31.749 32.600 -0.973 0.000 1.328 294 M HN 0.151 nan 8.290 nan 0.000 0.405 295 Y N 1.167 121.070 120.300 -0.662 0.000 2.403 295 Y HA -0.129 4.406 4.550 -0.025 0.000 0.291 295 Y C 2.196 177.869 175.900 -0.379 0.000 1.143 295 Y CA 1.421 59.199 58.100 -0.537 0.000 1.257 295 Y CB -0.575 37.648 38.460 -0.397 0.000 0.984 295 Y HN 0.461 nan 8.280 nan 0.000 0.550 296 E N -0.494 119.605 120.200 -0.169 0.000 2.216 296 E HA -0.127 4.209 4.350 -0.023 0.000 0.192 296 E C 1.703 178.212 176.600 -0.151 0.000 0.988 296 E CA 0.685 57.025 56.400 -0.101 0.000 0.834 296 E CB 0.013 29.675 29.700 -0.063 0.000 0.772 296 E HN 0.594 nan 8.360 nan 0.000 0.479 297 E N 0.802 120.838 120.200 -0.274 0.000 2.122 297 E HA -0.055 4.281 4.350 -0.023 0.000 0.190 297 E C 2.140 178.605 176.600 -0.224 0.000 0.977 297 E CA 0.082 56.369 56.400 -0.189 0.000 0.820 297 E CB 0.134 29.775 29.700 -0.099 0.000 0.770 297 E HN 0.141 nan 8.360 nan 0.000 0.462 298 L N 0.675 121.540 121.223 -0.597 0.000 1.989 298 L HA -0.133 4.193 4.340 -0.023 0.000 0.211 298 L C 0.719 177.354 176.870 -0.391 0.000 1.071 298 L CA 1.231 55.703 54.840 -0.612 0.000 0.749 298 L CB 0.187 41.684 42.059 -0.937 0.000 0.890 298 L HN 0.113 nan 8.230 nan 0.000 0.431 299 S N -4.473 111.046 115.700 -0.301 0.000 2.595 299 S HA 0.358 4.814 4.470 -0.023 0.000 0.270 299 S C -2.409 172.200 174.600 0.016 0.000 1.145 299 S CA -0.948 57.181 58.200 -0.118 0.000 0.825 299 S CB 1.185 64.324 63.200 -0.102 0.000 1.107 299 S HN -0.184 nan 8.310 nan 0.000 0.461 300 P HA -0.008 nan 4.420 nan 0.000 0.216 300 P C 0.970 178.389 177.300 0.198 0.000 1.153 300 P CA 1.368 64.545 63.100 0.128 0.000 0.848 300 P CB 0.028 31.808 31.700 0.133 0.000 0.787 301 E N -0.722 119.651 120.200 0.289 0.000 2.051 301 E HA -0.162 4.174 4.350 -0.023 0.000 0.192 301 E C 2.047 178.946 176.600 0.498 0.000 0.991 301 E CA 2.119 58.783 56.400 0.440 0.000 0.799 301 E CB -1.590 28.474 29.700 0.607 0.000 0.748 301 E HN 0.371 nan 8.360 nan 0.000 0.449 302 T N -2.217 112.492 114.554 0.259 0.000 2.915 302 T HA -0.023 4.313 4.350 -0.023 0.000 0.269 302 T C 2.052 176.851 174.700 0.165 0.000 1.071 302 T CA 0.943 63.070 62.100 0.045 0.000 1.132 302 T CB -0.599 68.059 68.868 -0.350 0.000 0.878 302 T HN 0.209 nan 8.240 nan 0.000 0.479 303 G N 1.298 110.181 108.800 0.138 0.000 2.414 303 G HA2 -0.190 3.756 3.960 -0.023 0.000 0.215 303 G HA3 -0.190 3.756 3.960 -0.023 0.000 0.215 303 G C 1.432 176.418 174.900 0.143 0.000 1.188 303 G CA 0.795 45.967 45.100 0.121 0.000 0.783 303 G HN 0.627 nan 8.290 nan 0.000 0.537 304 E N -0.331 119.979 120.200 0.184 0.000 2.077 304 E HA -0.166 4.169 4.350 -0.023 0.000 0.193 304 E C 2.105 178.776 176.600 0.119 0.000 0.989 304 E CA 1.003 57.519 56.400 0.194 0.000 0.800 304 E CB -0.282 29.580 29.700 0.270 0.000 0.746 304 E HN 0.381 nan 8.360 nan 0.000 0.452 305 F N 0.669 120.577 119.950 -0.070 0.000 2.069 305 F HA -0.213 4.300 4.527 -0.024 0.000 0.298 305 F C 1.930 177.627 175.800 -0.172 0.000 1.113 305 F CA 1.554 59.275 58.000 -0.465 0.000 1.214 305 F CB -0.810 38.119 39.000 -0.119 0.000 0.978 305 F HN 0.062 nan 8.300 nan 0.000 0.474 306 F N 1.426 120.902 119.950 -0.790 0.000 2.234 306 F HA 0.004 4.516 4.527 -0.024 0.000 0.299 306 F C 2.471 178.053 175.800 -0.365 0.000 1.087 306 F CA 1.326 58.859 58.000 -0.779 0.000 1.340 306 F CB -0.448 38.339 39.000 -0.355 0.000 1.031 306 F HN -0.094 nan 8.300 nan 0.000 0.500 307 R N -1.623 118.803 120.500 -0.123 0.000 2.092 307 R HA -0.206 4.120 4.340 -0.023 0.000 0.231 307 R C 2.088 178.320 176.300 -0.113 0.000 1.119 307 R CA 1.558 57.601 56.100 -0.095 0.000 0.970 307 R CB -0.885 29.424 30.300 0.014 0.000 0.864 307 R HN 0.369 nan 8.270 nan 0.000 0.440 308 Y N 1.214 121.411 120.300 -0.171 0.000 2.181 308 Y HA -0.221 4.314 4.550 -0.024 0.000 0.288 308 Y C 2.268 178.140 175.900 -0.047 0.000 1.146 308 Y CA 1.519 59.619 58.100 -0.001 0.000 1.164 308 Y CB 0.026 38.533 38.460 0.079 0.000 0.982 308 Y HN -0.098 nan 8.280 nan 0.000 0.515 309 M N -0.290 119.180 119.600 -0.217 0.000 2.117 309 M HA -0.192 4.274 4.480 -0.023 0.000 0.262 309 M C 2.254 178.302 176.300 -0.420 0.000 1.065 309 M CA 1.555 56.645 55.300 -0.350 0.000 1.114 309 M CB -1.181 31.022 32.600 -0.662 0.000 1.361 309 M HN 0.374 nan 8.290 nan 0.000 0.408 310 I N -0.160 120.107 120.570 -0.505 0.000 2.163 310 I HA -0.261 3.895 4.170 -0.023 0.000 0.240 310 I C 2.503 178.439 176.117 -0.301 0.000 1.081 310 I CA 1.185 62.243 61.300 -0.403 0.000 1.353 310 I CB -0.429 37.350 38.000 -0.368 0.000 1.054 310 I HN 0.231 nan 8.210 nan 0.000 0.407 311 E N 1.006 121.017 120.200 -0.315 0.000 2.086 311 E HA -0.272 4.064 4.350 -0.023 0.000 0.200 311 E C 1.904 178.213 176.600 -0.485 0.000 1.012 311 E CA 1.810 57.974 56.400 -0.393 0.000 0.812 311 E CB -0.194 29.222 29.700 -0.474 0.000 0.743 311 E HN 0.509 nan 8.360 nan 0.000 0.453 312 H N 0.169 119.085 119.070 -0.256 0.000 2.526 312 H HA 0.175 4.717 4.556 -0.024 0.000 0.274 312 H C -0.198 175.032 175.328 -0.163 0.000 0.999 312 H CA 0.757 56.692 56.048 -0.187 0.000 1.157 312 H CB -0.009 29.622 29.762 -0.219 0.000 1.407 312 H HN 0.325 nan 8.280 nan 0.000 0.568 313 E N 0.770 120.891 120.200 -0.133 0.000 2.269 313 E HA -0.204 4.132 4.350 -0.023 0.000 0.223 313 E C -0.132 176.370 176.600 -0.163 0.000 1.244 313 E CA 0.003 56.312 56.400 -0.152 0.000 0.713 313 E CB -1.648 27.997 29.700 -0.092 0.000 1.178 313 E HN 0.463 nan 8.360 nan 0.000 0.370 314 L N 0.135 121.217 121.223 -0.234 0.000 2.862 314 L HA 0.236 4.562 4.340 -0.023 0.000 0.240 314 L C 0.419 176.695 176.870 -0.990 0.000 1.283 314 L CA 0.449 55.067 54.840 -0.369 0.000 1.117 314 L CB -0.224 41.793 42.059 -0.069 0.000 1.444 314 L HN 0.198 nan 8.230 nan 0.000 0.456 315 M N -0.412 118.672 119.600 -0.859 0.000 2.378 315 M HA 0.328 4.794 4.480 -0.023 0.000 0.289 315 M C -1.295 174.643 176.300 -0.604 0.000 1.136 315 M CA -0.369 54.421 55.300 -0.850 0.000 0.917 315 M CB 3.077 35.358 32.600 -0.531 0.000 1.669 315 M HN -0.144 nan 8.290 nan 0.000 0.461 316 D N 3.885 123.948 120.400 -0.561 0.000 2.363 316 D HA 0.364 4.990 4.640 -0.023 0.000 0.258 316 D C -0.087 175.897 176.300 -0.527 0.000 1.259 316 D CA -0.092 53.688 54.000 -0.367 0.000 0.921 316 D CB 1.099 41.816 40.800 -0.138 0.000 1.201 316 D HN 0.692 nan 8.370 nan 0.000 0.524 317 L N 1.243 122.118 121.223 -0.581 0.000 2.477 317 L HA 0.221 4.547 4.340 -0.023 0.000 0.220 317 L C 0.747 177.169 176.870 -0.747 0.000 1.106 317 L CA 0.223 54.570 54.840 -0.822 0.000 0.851 317 L CB 0.365 41.654 42.059 -1.283 0.000 0.994 317 L HN 0.093 nan 8.230 nan 0.000 0.462 318 V N 0.672 120.308 119.914 -0.462 0.000 2.617 318 V HA 0.475 4.581 4.120 -0.023 0.000 0.298 318 V C 0.676 176.663 176.094 -0.178 0.000 1.048 318 V CA -1.034 61.130 62.300 -0.226 0.000 0.964 318 V CB 1.440 33.185 31.823 -0.129 0.000 1.004 318 V HN 0.181 nan 8.190 nan 0.000 0.466 319 A N 4.830 127.608 122.820 -0.071 0.000 2.492 319 A HA 0.459 4.765 4.320 -0.023 0.000 0.254 319 A C 0.156 177.702 177.584 -0.062 0.000 1.091 319 A CA 0.178 52.177 52.037 -0.064 0.000 0.768 319 A CB -0.150 18.846 19.000 -0.007 0.000 1.028 319 A HN 0.864 nan 8.150 nan 0.000 0.498 320 K N 1.443 121.799 120.400 -0.073 0.000 2.482 320 K HA 0.340 4.646 4.320 -0.023 0.000 0.257 320 K C -0.604 175.972 176.600 -0.039 0.000 0.969 320 K CA -0.998 55.258 56.287 -0.052 0.000 0.842 320 K CB 2.254 34.715 32.500 -0.064 0.000 1.359 320 K HN 0.733 nan 8.250 nan 0.000 0.441 321 K N 0.500 120.884 120.400 -0.026 0.000 2.511 321 K HA -0.046 4.260 4.320 -0.023 0.000 0.280 321 K C 0.708 177.294 176.600 -0.023 0.000 1.008 321 K CA 1.600 57.874 56.287 -0.022 0.000 1.050 321 K CB -0.025 32.470 32.500 -0.008 0.000 0.889 321 K HN 0.772 nan 8.250 nan 0.000 0.484 322 G N 2.989 111.769 108.800 -0.033 0.000 2.189 322 G HA2 -0.366 3.580 3.960 -0.023 0.000 0.267 322 G HA3 -0.366 3.580 3.960 -0.023 0.000 0.267 322 G C 0.104 174.982 174.900 -0.037 0.000 0.975 322 G CA 0.841 45.921 45.100 -0.034 0.000 0.644 322 G HN 0.688 nan 8.290 nan 0.000 0.537 323 K N 1.075 121.462 120.400 -0.022 0.000 2.326 323 K HA 0.631 4.937 4.320 -0.023 0.000 0.275 323 K C 1.052 177.692 176.600 0.066 0.000 1.018 323 K CA 0.014 56.316 56.287 0.023 0.000 0.962 323 K CB 0.441 32.933 32.500 -0.013 0.000 0.953 323 K HN 0.596 nan 8.250 nan 0.000 0.475 324 A N 2.722 125.637 122.820 0.159 0.000 2.466 324 A HA 0.144 4.450 4.320 -0.023 0.000 0.238 324 A C 0.095 177.836 177.584 0.262 0.000 1.074 324 A CA 0.019 52.136 52.037 0.132 0.000 0.774 324 A CB 0.097 19.109 19.000 0.021 0.000 1.015 324 A HN 0.888 nan 8.150 nan 0.000 0.498 325 S N 1.207 117.007 115.700 0.166 0.000 2.634 325 S HA 0.688 5.144 4.470 -0.023 0.000 0.261 325 S C 0.873 175.649 174.600 0.293 0.000 1.271 325 S CA 0.215 58.527 58.200 0.186 0.000 0.985 325 S CB 0.505 63.772 63.200 0.112 0.000 0.968 325 S HN 2.711 nan 8.310 nan 0.000 0.568 326 G N -0.009 108.945 108.800 0.258 0.000 2.553 326 G HA2 0.347 4.293 3.960 -0.023 0.000 0.242 326 G HA3 0.347 4.293 3.960 -0.023 0.000 0.242 326 G C 0.008 175.132 174.900 0.373 0.000 1.277 326 G CA -0.094 45.180 45.100 0.289 0.000 0.910 326 G HN 2.095 nan 8.290 nan 0.000 0.576 327 G N -1.761 107.274 108.800 0.391 0.000 2.698 327 G HA2 0.979 4.925 3.960 -0.023 0.000 0.293 327 G HA3 0.979 4.925 3.960 -0.023 0.000 0.293 327 G C -1.043 174.135 174.900 0.463 0.000 1.437 327 G CA 0.496 45.844 45.100 0.413 0.000 0.852 327 G HN 2.262 nan 8.290 nan 0.000 0.499 328 Y N -2.161 118.380 120.300 0.402 0.000 2.750 328 Y HA 0.778 5.313 4.550 -0.026 0.000 0.335 328 Y C -1.054 175.027 175.900 0.301 0.000 1.252 328 Y CA -2.087 56.195 58.100 0.303 0.000 1.064 328 Y CB 0.964 39.537 38.460 0.188 0.000 1.321 328 Y HN 0.999 nan 8.280 nan 0.000 0.451 329 C N 1.544 121.137 119.300 0.488 0.000 2.609 329 C HA 0.893 5.339 4.460 -0.023 0.000 0.313 329 C C -0.507 174.644 174.990 0.268 0.000 1.175 329 C CA 0.570 59.801 59.018 0.356 0.000 1.434 329 C CB 1.059 28.957 27.740 0.263 0.000 2.005 329 C HN 1.180 nan 8.230 nan 0.000 0.471 330 T N 2.487 117.238 114.554 0.329 0.000 2.669 330 T HA 0.697 5.033 4.350 -0.023 0.000 0.283 330 T C -2.154 172.716 174.700 0.283 0.000 1.019 330 T CA -0.210 61.982 62.100 0.154 0.000 1.039 330 T CB 1.599 70.581 68.868 0.190 0.000 1.374 330 T HN 0.814 nan 8.240 nan 0.000 0.523 331 Y N 0.769 121.133 120.300 0.107 0.000 2.421 331 Y HA 0.675 5.211 4.550 -0.024 0.000 0.339 331 Y C -1.315 174.763 175.900 0.297 0.000 0.996 331 Y CA -1.506 56.748 58.100 0.258 0.000 1.046 331 Y CB 1.241 39.915 38.460 0.356 0.000 1.226 331 Y HN 0.553 nan 8.280 nan 0.000 0.445 332 I N 6.256 126.750 120.570 -0.127 0.000 2.412 332 I HA 0.221 4.377 4.170 -0.023 0.000 0.279 332 I C 1.055 176.915 176.117 -0.428 0.000 1.063 332 I CA -0.345 60.912 61.300 -0.071 0.000 1.193 332 I CB 1.281 39.449 38.000 0.280 0.000 1.370 332 I HN 0.695 nan 8.210 nan 0.000 0.479 333 E N 4.209 124.129 120.200 -0.466 0.000 2.049 333 E HA -0.242 4.094 4.350 -0.023 0.000 0.198 333 E C 1.329 177.800 176.600 -0.214 0.000 1.007 333 E CA 1.880 58.050 56.400 -0.384 0.000 0.809 333 E CB 0.166 29.826 29.700 -0.067 0.000 0.749 333 E HN 0.591 nan 8.360 nan 0.000 0.450 334 N N -0.323 118.261 118.700 -0.193 0.000 2.334 334 N HA -0.189 4.537 4.740 -0.023 0.000 0.187 334 N C 0.941 176.129 175.510 -0.537 0.000 1.016 334 N CA 1.030 53.875 53.050 -0.342 0.000 0.879 334 N CB -0.353 37.877 38.487 -0.428 0.000 0.965 334 N HN 0.328 nan 8.380 nan 0.000 0.438 335 Y N 0.263 120.404 120.300 -0.265 0.000 2.531 335 Y HA 0.241 4.777 4.550 -0.024 0.000 0.249 335 Y C 0.213 176.078 175.900 -0.059 0.000 1.168 335 Y CA -0.514 57.417 58.100 -0.283 0.000 1.226 335 Y CB 0.449 38.482 38.460 -0.712 0.000 1.177 335 Y HN -0.247 nan 8.280 nan 0.000 0.527 336 K N 0.031 120.454 120.400 0.038 0.000 3.078 336 K HA -0.208 4.098 4.320 -0.023 0.000 0.261 336 K C -0.218 176.631 176.600 0.415 0.000 0.947 336 K CA 0.937 57.340 56.287 0.193 0.000 0.702 336 K CB -1.704 30.915 32.500 0.198 0.000 1.318 336 K HN 0.343 nan 8.250 nan 0.000 0.473 337 A N 0.500 123.512 122.820 0.320 0.000 2.291 337 A HA 0.616 4.922 4.320 -0.023 0.000 0.311 337 A C -2.390 175.580 177.584 0.644 0.000 1.224 337 A CA -1.515 50.876 52.037 0.590 0.000 0.821 337 A CB 1.345 20.729 19.000 0.640 0.000 1.172 337 A HN -0.112 nan 8.150 nan 0.000 0.494 338 P HA 0.553 nan 4.420 nan 0.000 0.276 338 P C -0.987 176.633 177.300 0.533 0.000 1.252 338 P CA -0.178 63.319 63.100 0.663 0.000 0.802 338 P CB 0.498 32.556 31.700 0.596 0.000 1.035 339 F N 0.923 121.032 119.950 0.265 0.000 2.588 339 F HA 0.523 5.035 4.527 -0.025 0.000 0.314 339 F C -1.362 174.495 175.800 0.096 0.000 1.134 339 F CA -0.669 57.395 58.000 0.108 0.000 0.961 339 F CB 1.093 40.100 39.000 0.013 0.000 1.239 339 F HN 0.074 nan 8.300 nan 0.000 0.448 340 I N 6.562 126.846 120.570 -0.476 0.000 2.354 340 I HA 0.321 4.477 4.170 -0.023 0.000 0.292 340 I C -1.241 174.664 176.117 -0.353 0.000 0.989 340 I CA -0.737 60.424 61.300 -0.232 0.000 1.188 340 I CB 1.527 39.447 38.000 -0.133 0.000 1.342 340 I HN 0.508 nan 8.210 nan 0.000 0.457 341 F N 6.890 126.603 119.950 -0.395 0.000 2.482 341 F HA 0.666 5.178 4.527 -0.026 0.000 0.331 341 F C -0.073 175.540 175.800 -0.311 0.000 1.115 341 F CA -0.053 57.661 58.000 -0.477 0.000 0.955 341 F CB 1.407 39.714 39.000 -1.155 0.000 1.136 341 F HN 0.535 nan 8.300 nan 0.000 0.452 342 S N 4.227 119.620 115.700 -0.513 0.000 2.643 342 S HA 0.496 4.952 4.470 -0.023 0.000 0.270 342 S C -1.751 172.631 174.600 -0.364 0.000 1.166 342 S CA -1.101 56.960 58.200 -0.232 0.000 0.815 342 S CB 1.861 65.036 63.200 -0.042 0.000 1.139 342 S HN 0.630 nan 8.310 nan 0.000 0.472 343 N N 0.902 119.568 118.700 -0.055 0.000 2.844 343 N HA 0.333 5.059 4.740 -0.023 0.000 0.268 343 N C -1.465 174.151 175.510 0.176 0.000 1.574 343 N CA -0.226 52.809 53.050 -0.025 0.000 0.838 343 N CB 0.265 38.754 38.487 0.004 0.000 1.177 343 N HN 0.445 nan 8.380 nan 0.000 0.495 344 F N 1.339 121.234 119.950 -0.091 0.000 2.602 344 F HA 0.005 4.517 4.527 -0.025 0.000 0.367 344 F C 2.159 177.930 175.800 -0.048 0.000 1.126 344 F CA 0.192 58.159 58.000 -0.056 0.000 1.321 344 F CB 0.499 39.463 39.000 -0.060 0.000 1.094 344 F HN 0.240 nan 8.300 nan 0.000 0.594 345 T N -2.079 112.528 114.554 0.089 0.000 3.144 345 T HA 0.404 4.740 4.350 -0.023 0.000 0.290 345 T C 0.995 175.678 174.700 -0.028 0.000 0.966 345 T CA 0.168 62.282 62.100 0.024 0.000 0.907 345 T CB -0.011 68.861 68.868 0.006 0.000 1.152 345 T HN 1.117 nan 8.240 nan 0.000 0.532 346 G N 1.632 110.400 108.800 -0.053 0.000 2.141 346 G HA2 -0.203 3.743 3.960 -0.023 0.000 0.242 346 G HA3 -0.203 3.743 3.960 -0.023 0.000 0.242 346 G C 0.199 175.047 174.900 -0.087 0.000 0.982 346 G CA 0.419 45.471 45.100 -0.080 0.000 0.662 346 G HN 1.234 nan 8.290 nan 0.000 0.527 347 T N -2.645 111.858 114.554 -0.086 0.000 2.919 347 T HA 0.708 5.044 4.350 -0.023 0.000 0.282 347 T C 1.815 176.509 174.700 -0.010 0.000 1.020 347 T CA 0.800 62.877 62.100 -0.039 0.000 0.994 347 T CB 1.304 70.155 68.868 -0.029 0.000 1.180 347 T HN 1.069 nan 8.240 nan 0.000 0.566 348 S N -0.413 115.333 115.700 0.076 0.000 2.419 348 S HA -0.001 4.455 4.470 -0.023 0.000 0.233 348 S C 2.271 176.996 174.600 0.209 0.000 1.016 348 S CA 1.012 59.352 58.200 0.234 0.000 0.974 348 S CB -1.455 61.814 63.200 0.114 0.000 0.786 348 S HN 1.081 nan 8.310 nan 0.000 0.492 349 G N 1.598 110.462 108.800 0.107 0.000 2.470 349 G HA2 -0.154 3.792 3.960 -0.023 0.000 0.220 349 G HA3 -0.154 3.792 3.960 -0.023 0.000 0.220 349 G C 0.959 175.856 174.900 -0.005 0.000 1.121 349 G CA 0.893 46.065 45.100 0.119 0.000 0.766 349 G HN 0.519 nan 8.290 nan 0.000 0.553 350 D N 0.746 121.018 120.400 -0.213 0.000 2.117 350 D HA -0.092 4.534 4.640 -0.023 0.000 0.197 350 D C 2.439 178.399 176.300 -0.566 0.000 0.987 350 D CA 0.463 54.041 54.000 -0.704 0.000 0.829 350 D CB -0.040 40.055 40.800 -1.176 0.000 0.961 350 D HN 0.242 nan 8.370 nan 0.000 0.460 351 I N 1.180 121.537 120.570 -0.356 0.000 2.500 351 I HA -0.127 4.029 4.170 -0.023 0.000 0.252 351 I C 1.525 177.613 176.117 -0.048 0.000 1.142 351 I CA 0.912 62.009 61.300 -0.339 0.000 1.451 351 I CB -0.883 36.839 38.000 -0.462 0.000 1.093 351 I HN -0.070 nan 8.210 nan 0.000 0.430 352 D N 0.847 121.334 120.400 0.144 0.000 2.104 352 D HA -0.152 4.474 4.640 -0.023 0.000 0.194 352 D C 2.371 178.786 176.300 0.193 0.000 0.994 352 D CA 1.079 55.223 54.000 0.240 0.000 0.830 352 D CB -0.357 40.613 40.800 0.282 0.000 0.959 352 D HN 0.155 nan 8.370 nan 0.000 0.452 353 V N 0.646 120.657 119.914 0.162 0.000 2.453 353 V HA -0.144 3.962 4.120 -0.023 0.000 0.247 353 V C 2.259 178.527 176.094 0.291 0.000 1.048 353 V CA 0.973 63.404 62.300 0.220 0.000 1.049 353 V CB -0.208 31.747 31.823 0.220 0.000 0.672 353 V HN 0.069 nan 8.190 nan 0.000 0.457 354 L N 0.858 122.236 121.223 0.258 0.000 1.994 354 L HA -0.130 4.196 4.340 -0.023 0.000 0.208 354 L C 2.773 179.798 176.870 0.257 0.000 1.071 354 L CA 3.142 58.151 54.840 0.281 0.000 0.745 354 L CB -1.154 41.038 42.059 0.221 0.000 0.892 354 L HN 0.623 nan 8.230 nan 0.000 0.431 355 T N -3.867 110.796 114.554 0.181 0.000 2.821 355 T HA -0.249 4.087 4.350 -0.023 0.000 0.267 355 T C 1.902 176.756 174.700 0.257 0.000 1.046 355 T CA 1.449 63.682 62.100 0.221 0.000 1.139 355 T CB -0.841 68.121 68.868 0.157 0.000 0.871 355 T HN 0.634 nan 8.240 nan 0.000 0.454 356 H N 1.637 120.805 119.070 0.163 0.000 2.270 356 H HA -0.036 4.507 4.556 -0.021 0.000 0.299 356 H C 2.372 177.802 175.328 0.169 0.000 1.077 356 H CA 2.057 58.184 56.048 0.132 0.000 1.294 356 H CB -0.085 29.756 29.762 0.130 0.000 1.371 356 H HN 0.227 nan 8.280 nan 0.000 0.491 357 E N 0.352 120.810 120.200 0.431 0.000 2.153 357 E HA -0.113 4.223 4.350 -0.023 0.000 0.194 357 E C 2.346 179.166 176.600 0.368 0.000 0.988 357 E CA 0.863 57.524 56.400 0.436 0.000 0.811 357 E CB -0.533 29.403 29.700 0.394 0.000 0.746 357 E HN 0.635 nan 8.360 nan 0.000 0.466 358 A N 1.082 124.126 122.820 0.373 0.000 2.019 358 A HA -0.041 4.265 4.320 -0.023 0.000 0.219 358 A C 2.428 180.197 177.584 0.309 0.000 1.164 358 A CA 1.661 53.979 52.037 0.468 0.000 0.644 358 A CB -0.853 18.475 19.000 0.547 0.000 0.805 358 A HN 0.326 nan 8.150 nan 0.000 0.449 359 G N -1.420 107.512 108.800 0.220 0.000 2.402 359 G HA2 -0.206 3.740 3.960 -0.023 0.000 0.216 359 G HA3 -0.206 3.740 3.960 -0.023 0.000 0.216 359 G C 1.527 176.524 174.900 0.162 0.000 1.162 359 G CA 0.988 46.202 45.100 0.190 0.000 0.777 359 G HN 0.609 nan 8.290 nan 0.000 0.539 360 H N 0.931 120.094 119.070 0.155 0.000 2.321 360 H HA 0.019 4.560 4.556 -0.026 0.000 0.300 360 H C 2.962 178.337 175.328 0.079 0.000 1.087 360 H CA 1.313 57.428 56.048 0.111 0.000 1.319 360 H CB -0.580 29.259 29.762 0.129 0.000 1.379 360 H HN 0.362 nan 8.280 nan 0.000 0.501 361 A N 0.731 123.734 122.820 0.304 0.000 1.933 361 A HA -0.178 4.128 4.320 -0.023 0.000 0.218 361 A C 2.317 179.932 177.584 0.051 0.000 1.175 361 A CA 1.320 53.543 52.037 0.310 0.000 0.628 361 A CB -0.932 18.399 19.000 0.551 0.000 0.814 361 A HN 0.333 nan 8.150 nan 0.000 0.444 362 F N 0.579 120.206 119.950 -0.539 0.000 2.113 362 F HA -0.159 4.353 4.527 -0.025 0.000 0.297 362 F C 2.504 178.098 175.800 -0.344 0.000 1.103 362 F CA 2.077 59.488 58.000 -0.981 0.000 1.248 362 F CB -0.361 38.088 39.000 -0.917 0.000 0.999 362 F HN 0.346 nan 8.300 nan 0.000 0.475 363 Q N 0.667 120.286 119.800 -0.302 0.000 2.061 363 Q HA -0.162 4.164 4.340 -0.023 0.000 0.204 363 Q C 2.248 178.069 176.000 -0.299 0.000 0.984 363 Q CA 2.447 57.988 55.803 -0.437 0.000 0.846 363 Q CB -0.803 27.601 28.738 -0.558 0.000 0.902 363 Q HN 0.365 nan 8.270 nan 0.000 0.421 364 V N 0.761 120.593 119.914 -0.137 0.000 2.332 364 V HA -0.264 3.842 4.120 -0.023 0.000 0.248 364 V C 2.264 178.289 176.094 -0.115 0.000 1.055 364 V CA 2.061 64.306 62.300 -0.093 0.000 1.038 364 V CB -0.997 30.807 31.823 -0.030 0.000 0.651 364 V HN 0.414 nan 8.190 nan 0.000 0.450 365 Y N 1.282 121.485 120.300 -0.163 0.000 2.128 365 Y HA -0.212 4.324 4.550 -0.024 0.000 0.284 365 Y C 2.516 178.294 175.900 -0.204 0.000 1.154 365 Y CA 1.910 59.943 58.100 -0.112 0.000 1.149 365 Y CB -0.025 38.433 38.460 -0.003 0.000 0.976 365 Y HN 0.244 nan 8.280 nan 0.000 0.505 366 E N -0.712 119.302 120.200 -0.311 0.000 2.482 366 E HA -0.032 4.304 4.350 -0.023 0.000 0.196 366 E C 1.440 177.963 176.600 -0.130 0.000 1.047 366 E CA 0.828 57.033 56.400 -0.326 0.000 0.869 366 E CB 0.036 29.415 29.700 -0.534 0.000 0.836 366 E HN 0.361 nan 8.360 nan 0.000 0.520 367 S N -0.095 115.517 115.700 -0.147 0.000 2.578 367 S HA 0.183 4.639 4.470 -0.023 0.000 0.231 367 S C 1.417 175.884 174.600 -0.222 0.000 0.994 367 S CA -0.418 57.721 58.200 -0.102 0.000 0.956 367 S CB 0.467 63.679 63.200 0.020 0.000 0.870 367 S HN 0.161 nan 8.310 nan 0.000 0.494 368 R N 1.555 121.935 120.500 -0.200 0.000 2.193 368 R HA -0.108 4.218 4.340 -0.023 0.000 0.229 368 R C 2.053 178.294 176.300 -0.098 0.000 1.110 368 R CA 1.408 57.428 56.100 -0.133 0.000 0.988 368 R CB -0.449 29.784 30.300 -0.112 0.000 0.871 368 R HN 0.658 nan 8.270 nan 0.000 0.458 369 H N -1.110 117.863 119.070 -0.162 0.000 2.495 369 H HA -0.047 4.495 4.556 -0.023 0.000 0.287 369 H C -0.026 175.224 175.328 -0.130 0.000 1.033 369 H CA 0.216 56.159 56.048 -0.175 0.000 1.307 369 H CB -0.618 28.979 29.762 -0.275 0.000 1.401 369 H HN 0.052 nan 8.280 nan 0.000 0.555 370 Y N 2.568 122.589 120.300 -0.464 0.000 2.717 370 Y HA -0.033 4.503 4.550 -0.023 0.000 0.330 370 Y C 1.457 177.360 175.900 0.005 0.000 1.217 370 Y CA 0.399 58.413 58.100 -0.143 0.000 1.506 370 Y CB 0.534 38.921 38.460 -0.121 0.000 1.268 370 Y HN 0.260 nan 8.280 nan 0.000 0.561 371 E N 2.884 123.259 120.200 0.293 0.000 2.502 371 E HA 0.066 4.402 4.350 -0.023 0.000 0.194 371 E C -0.290 176.297 176.600 -0.022 0.000 1.062 371 E CA 0.148 56.664 56.400 0.195 0.000 0.867 371 E CB 0.085 30.013 29.700 0.381 0.000 0.888 371 E HN 0.553 nan 8.360 nan 0.000 0.510 372 I N -4.237 116.248 120.570 -0.142 0.000 2.509 372 I HA 0.365 4.521 4.170 -0.023 0.000 0.293 372 I C -2.469 173.485 176.117 -0.271 0.000 1.020 372 I CA -2.883 58.189 61.300 -0.381 0.000 1.088 372 I CB 2.134 39.649 38.000 -0.808 0.000 1.267 372 I HN -0.315 nan 8.210 nan 0.000 0.430 373 P HA -0.179 nan 4.420 nan 0.000 0.216 373 P C 0.984 178.084 177.300 -0.334 0.000 1.154 373 P CA 1.556 64.523 63.100 -0.221 0.000 0.865 373 P CB 0.211 31.811 31.700 -0.167 0.000 0.789 374 E N -2.047 117.962 120.200 -0.318 0.000 2.209 374 E HA -0.185 4.151 4.350 -0.023 0.000 0.196 374 E C 1.271 177.790 176.600 -0.135 0.000 0.993 374 E CA 1.061 57.297 56.400 -0.273 0.000 0.819 374 E CB -0.720 28.820 29.700 -0.268 0.000 0.745 374 E HN 0.409 nan 8.360 nan 0.000 0.477 375 Y N -0.282 119.787 120.300 -0.384 0.000 2.457 375 Y HA 0.202 4.738 4.550 -0.024 0.000 0.263 375 Y C 0.954 176.585 175.900 -0.450 0.000 1.164 375 Y CA -0.453 57.356 58.100 -0.484 0.000 1.274 375 Y CB -0.618 37.465 38.460 -0.627 0.000 1.097 375 Y HN 0.073 nan 8.280 nan 0.000 0.523 376 N N -0.233 118.308 118.700 -0.264 0.000 2.381 376 N HA -0.090 4.636 4.740 -0.023 0.000 0.182 376 N C -0.592 174.947 175.510 0.048 0.000 1.025 376 N CA 1.127 54.077 53.050 -0.167 0.000 0.888 376 N CB 0.069 38.410 38.487 -0.243 0.000 0.965 376 N HN 0.396 nan 8.380 nan 0.000 0.438 377 W N -2.075 119.172 121.300 -0.089 0.000 3.464 377 W HA 0.489 5.135 4.660 -0.023 0.000 0.292 377 W C -3.185 173.315 176.519 -0.033 0.000 1.262 377 W CA -1.922 55.381 57.345 -0.071 0.000 1.202 377 W CB 0.088 29.521 29.460 -0.045 0.000 1.334 377 W HN -0.350 nan 8.180 nan 0.000 0.561 378 P HA 0.216 nan 4.420 nan 0.000 0.297 378 P C 0.238 177.664 177.300 0.210 0.000 1.303 378 P CA 0.023 63.216 63.100 0.154 0.000 0.753 378 P CB 0.431 32.245 31.700 0.191 0.000 1.281 379 T N -1.958 112.676 114.554 0.134 0.000 2.802 379 T HA 0.125 4.461 4.350 -0.023 0.000 0.305 379 T C 1.754 176.507 174.700 0.088 0.000 1.053 379 T CA -0.465 61.686 62.100 0.085 0.000 1.058 379 T CB -0.301 68.591 68.868 0.039 0.000 0.988 379 T HN 0.206 nan 8.240 nan 0.000 0.539 380 L N 0.917 122.131 121.223 -0.015 0.000 2.013 380 L HA -0.157 4.169 4.340 -0.023 0.000 0.212 380 L C 3.137 180.004 176.870 -0.005 0.000 1.073 380 L CA 1.865 56.662 54.840 -0.071 0.000 0.753 380 L CB -0.811 41.030 42.059 -0.364 0.000 0.890 380 L HN 0.853 nan 8.230 nan 0.000 0.432 381 E N 1.209 121.366 120.200 -0.070 0.000 2.118 381 E HA -0.241 4.095 4.350 -0.023 0.000 0.195 381 E C 2.060 178.631 176.600 -0.049 0.000 0.992 381 E CA 1.683 57.981 56.400 -0.170 0.000 0.804 381 E CB -0.428 28.976 29.700 -0.494 0.000 0.741 381 E HN 0.438 nan 8.360 nan 0.000 0.458 382 A N 1.093 123.962 122.820 0.083 0.000 1.930 382 A HA -0.092 4.214 4.320 -0.023 0.000 0.217 382 A C 2.595 180.220 177.584 0.068 0.000 1.175 382 A CA 1.252 53.431 52.037 0.236 0.000 0.627 382 A CB -0.967 18.238 19.000 0.342 0.000 0.815 382 A HN 0.449 nan 8.150 nan 0.000 0.443 383 C N -0.214 119.211 119.300 0.208 0.000 2.425 383 C HA -0.062 4.384 4.460 -0.023 0.000 0.277 383 C C 2.492 177.700 174.990 0.362 0.000 1.280 383 C CA 1.126 60.393 59.018 0.415 0.000 1.744 383 C CB -0.972 26.976 27.740 0.347 0.000 1.989 383 C HN 0.574 nan 8.230 nan 0.000 0.491 384 E N 0.609 120.946 120.200 0.229 0.000 2.347 384 E HA -0.005 4.331 4.350 -0.023 0.000 0.196 384 E C 1.888 178.513 176.600 0.043 0.000 1.008 384 E CA 0.659 57.156 56.400 0.162 0.000 0.852 384 E CB -0.305 29.474 29.700 0.131 0.000 0.783 384 E HN 0.678 nan 8.360 nan 0.000 0.505 385 I N 0.946 121.504 120.570 -0.019 0.000 2.252 385 I HA -0.245 3.910 4.170 -0.023 0.000 0.245 385 I C 2.249 178.398 176.117 0.053 0.000 1.102 385 I CA 0.931 62.241 61.300 0.016 0.000 1.385 385 I CB -0.345 37.644 38.000 -0.019 0.000 1.064 385 I HN 0.158 nan 8.210 nan 0.000 0.414 386 H N 0.552 119.723 119.070 0.168 0.000 2.353 386 H HA -0.107 4.436 4.556 -0.022 0.000 0.300 386 H C 2.599 177.987 175.328 0.100 0.000 1.090 386 H CA 1.906 58.060 56.048 0.178 0.000 1.327 386 H CB -0.572 29.226 29.762 0.060 0.000 1.383 386 H HN 0.391 nan 8.280 nan 0.000 0.508 387 S N 0.831 116.428 115.700 -0.172 0.000 2.345 387 S HA -0.108 4.348 4.470 -0.023 0.000 0.219 387 S C 2.305 176.717 174.600 -0.313 0.000 1.031 387 S CA 0.975 58.839 58.200 -0.560 0.000 0.984 387 S CB -0.503 61.731 63.200 -1.610 0.000 0.874 387 S HN 0.214 nan 8.310 nan 0.000 0.451 388 M N 1.818 121.310 119.600 -0.179 0.000 2.229 388 M HA -0.004 4.462 4.480 -0.023 0.000 0.264 388 M C 2.386 178.639 176.300 -0.078 0.000 1.063 388 M CA 1.237 56.482 55.300 -0.091 0.000 1.114 388 M CB -0.619 31.956 32.600 -0.042 0.000 1.387 388 M HN 0.331 nan 8.290 nan 0.000 0.420 389 S N 0.451 116.226 115.700 0.126 0.000 2.406 389 S HA -0.099 4.357 4.470 -0.023 0.000 0.228 389 S C 1.763 176.478 174.600 0.192 0.000 1.020 389 S CA 1.098 59.450 58.200 0.253 0.000 0.965 389 S CB -0.225 63.223 63.200 0.412 0.000 0.798 389 S HN 0.386 nan 8.310 nan 0.000 0.488 390 M N 2.388 122.089 119.600 0.169 0.000 2.159 390 M HA -0.079 4.387 4.480 -0.023 0.000 0.263 390 M C 1.633 178.076 176.300 0.238 0.000 1.063 390 M CA 1.552 56.980 55.300 0.214 0.000 1.110 390 M CB -0.660 32.078 32.600 0.230 0.000 1.374 390 M HN 0.202 nan 8.290 nan 0.000 0.411 391 E N -0.937 119.328 120.200 0.107 0.000 2.171 391 E HA -0.209 4.127 4.350 -0.023 0.000 0.197 391 E C 1.677 178.405 176.600 0.212 0.000 0.997 391 E CA 1.446 57.904 56.400 0.096 0.000 0.810 391 E CB -0.321 29.368 29.700 -0.019 0.000 0.738 391 E HN 0.515 nan 8.360 nan 0.000 0.467 392 F N -0.810 119.290 119.950 0.250 0.000 2.317 392 F HA 0.042 4.553 4.527 -0.026 0.000 0.293 392 F C 1.798 177.674 175.800 0.128 0.000 1.085 392 F CA 0.282 58.314 58.000 0.054 0.000 1.390 392 F CB -0.495 38.431 39.000 -0.123 0.000 1.077 392 F HN -0.057 nan 8.300 nan 0.000 0.517 393 F N 0.644 120.806 119.950 0.354 0.000 2.408 393 F HA -0.140 4.373 4.527 -0.023 0.000 0.300 393 F C 2.495 178.633 175.800 0.562 0.000 1.090 393 F CA 1.544 59.759 58.000 0.358 0.000 1.427 393 F CB -1.182 37.914 39.000 0.159 0.000 1.070 393 F HN -0.020 nan 8.300 nan 0.000 0.549 394 T N -5.170 109.781 114.554 0.661 0.000 3.107 394 T HA -0.105 4.231 4.350 -0.023 0.000 0.249 394 T C 1.679 176.794 174.700 0.691 0.000 1.096 394 T CA -0.079 62.399 62.100 0.631 0.000 1.012 394 T CB -0.556 68.525 68.868 0.356 0.000 0.977 394 T HN 0.189 nan 8.240 nan 0.000 0.527 395 W N 2.893 124.438 121.300 0.408 0.000 2.304 395 W HA 0.032 4.676 4.660 -0.027 0.000 0.315 395 W C -1.109 175.511 176.519 0.169 0.000 1.233 395 W CA 1.047 58.589 57.345 0.329 0.000 1.261 395 W CB -1.746 27.924 29.460 0.349 0.000 1.150 395 W HN 0.340 nan 8.180 nan 0.000 0.494 396 P HA -0.197 nan 4.420 nan 0.000 0.220 396 P C 1.158 178.132 177.300 -0.544 0.000 1.144 396 P CA 1.810 64.677 63.100 -0.387 0.000 0.800 396 P CB -0.273 30.822 31.700 -1.008 0.000 0.772 397 W N -2.654 118.667 121.300 0.035 0.000 3.132 397 W HA 0.240 4.885 4.660 -0.025 0.000 0.364 397 W C 1.131 177.642 176.519 -0.015 0.000 1.129 397 W CA -0.137 57.167 57.345 -0.068 0.000 1.815 397 W CB -0.278 29.080 29.460 -0.170 0.000 1.099 397 W HN -0.003 nan 8.180 nan 0.000 0.605 398 M N 1.007 120.763 119.600 0.260 0.000 2.358 398 M HA -0.166 4.300 4.480 -0.023 0.000 0.264 398 M C 2.055 178.515 176.300 0.266 0.000 1.064 398 M CA 1.350 56.858 55.300 0.346 0.000 1.093 398 M CB -1.010 31.767 32.600 0.295 0.000 1.401 398 M HN 0.129 nan 8.290 nan 0.000 0.440 399 K N -0.504 119.962 120.400 0.110 0.000 2.209 399 K HA -0.140 4.166 4.320 -0.023 0.000 0.204 399 K C 1.848 178.450 176.600 0.003 0.000 1.048 399 K CA 1.014 57.342 56.287 0.068 0.000 0.940 399 K CB -0.540 31.959 32.500 -0.001 0.000 0.729 399 K HN 0.135 nan 8.250 nan 0.000 0.451 400 L N 0.609 121.752 121.223 -0.134 0.000 2.046 400 L HA -0.049 4.277 4.340 -0.023 0.000 0.208 400 L C 1.944 178.565 176.870 -0.416 0.000 1.077 400 L CA 1.675 56.295 54.840 -0.367 0.000 0.747 400 L CB -0.427 41.224 42.059 -0.680 0.000 0.896 400 L HN 0.113 nan 8.230 nan 0.000 0.432 401 F N -2.874 116.988 119.950 -0.146 0.000 2.317 401 F HA 0.011 4.525 4.527 -0.021 0.000 0.293 401 F C 1.788 177.387 175.800 -0.335 0.000 1.085 401 F CA 0.614 58.448 58.000 -0.276 0.000 1.390 401 F CB -0.418 38.177 39.000 -0.674 0.000 1.077 401 F HN -0.086 nan 8.300 nan 0.000 0.517 402 F N -0.923 119.143 119.950 0.194 0.000 2.720 402 F HA 0.195 4.708 4.527 -0.023 0.000 0.301 402 F C 1.253 177.084 175.800 0.052 0.000 1.103 402 F CA -0.297 57.755 58.000 0.087 0.000 1.291 402 F CB -0.127 38.887 39.000 0.023 0.000 1.086 402 F HN -0.340 nan 8.300 nan 0.000 0.592 403 K N 0.594 121.108 120.400 0.191 0.000 1.795 403 K HA -0.302 4.004 4.320 -0.023 0.000 0.138 403 K C 1.647 178.299 176.600 0.087 0.000 1.027 403 K CA 2.026 58.377 56.287 0.106 0.000 0.303 403 K CB -1.543 31.003 32.500 0.077 0.000 0.699 403 K HN 0.372 nan 8.250 nan 0.000 0.789 404 E N 2.165 122.397 120.200 0.053 0.000 2.409 404 E HA -0.129 4.207 4.350 -0.023 0.000 0.198 404 E C 0.460 177.065 176.600 0.010 0.000 1.024 404 E CA 1.589 58.000 56.400 0.019 0.000 0.861 404 E CB -0.128 29.569 29.700 -0.005 0.000 0.788 404 E HN 0.363 nan 8.360 nan 0.000 0.521 405 D N 0.950 121.385 120.400 0.058 0.000 2.325 405 D HA 0.211 4.837 4.640 -0.023 0.000 0.225 405 D C 1.447 177.749 176.300 0.003 0.000 1.096 405 D CA 0.633 54.640 54.000 0.011 0.000 0.844 405 D CB 0.451 41.292 40.800 0.068 0.000 0.925 405 D HN 0.291 nan 8.370 nan 0.000 0.513 406 A N 1.015 123.880 122.820 0.077 0.000 1.865 406 A HA -0.244 4.061 4.320 -0.023 0.000 0.217 406 A C 2.034 179.620 177.584 0.004 0.000 1.191 406 A CA 1.449 53.534 52.037 0.081 0.000 0.623 406 A CB -0.320 18.733 19.000 0.088 0.000 0.826 406 A HN 0.105 nan 8.150 nan 0.000 0.444 407 E N -0.009 120.182 120.200 -0.014 0.000 2.118 407 E HA -0.162 4.174 4.350 -0.023 0.000 0.195 407 E C 2.004 178.600 176.600 -0.006 0.000 0.992 407 E CA 1.501 57.901 56.400 -0.000 0.000 0.804 407 E CB -0.183 29.501 29.700 -0.026 0.000 0.741 407 E HN 0.628 nan 8.360 nan 0.000 0.458 408 K N -0.395 119.918 120.400 -0.144 0.000 2.032 408 K HA -0.203 4.103 4.320 -0.023 0.000 0.209 408 K C 2.177 178.834 176.600 0.095 0.000 1.048 408 K CA 1.470 57.584 56.287 -0.287 0.000 0.927 408 K CB -0.311 31.870 32.500 -0.531 0.000 0.712 408 K HN 0.150 nan 8.250 nan 0.000 0.441 409 Y N 2.168 122.360 120.300 -0.180 0.000 2.097 409 Y HA -0.283 4.254 4.550 -0.022 0.000 0.282 409 Y C 2.184 178.098 175.900 0.022 0.000 1.152 409 Y CA 1.737 59.722 58.100 -0.192 0.000 1.136 409 Y CB -0.228 37.744 38.460 -0.813 0.000 0.975 409 Y HN 0.141 nan 8.280 nan 0.000 0.498 410 Q N -1.235 118.434 119.800 -0.220 0.000 2.096 410 Q HA -0.239 4.087 4.340 -0.023 0.000 0.204 410 Q C 2.204 178.240 176.000 0.059 0.000 0.982 410 Q CA 1.986 57.477 55.803 -0.521 0.000 0.850 410 Q CB -0.582 27.664 28.738 -0.820 0.000 0.901 410 Q HN 0.587 nan 8.270 nan 0.000 0.422 411 F N 0.577 120.673 119.950 0.242 0.000 2.146 411 F HA -0.249 4.268 4.527 -0.018 0.000 0.298 411 F C 2.277 178.250 175.800 0.288 0.000 1.096 411 F CA 1.352 59.619 58.000 0.444 0.000 1.275 411 F CB -0.439 38.815 39.000 0.424 0.000 1.008 411 F HN 0.096 nan 8.300 nan 0.000 0.480 412 Y N 0.105 120.546 120.300 0.235 0.000 2.128 412 Y HA -0.275 4.260 4.550 -0.025 0.000 0.284 412 Y C 2.642 178.473 175.900 -0.115 0.000 1.154 412 Y CA 2.450 60.559 58.100 0.016 0.000 1.149 412 Y CB -1.449 37.068 38.460 0.094 0.000 0.976 412 Y HN 0.272 nan 8.280 nan 0.000 0.505 413 H N -0.188 118.377 119.070 -0.842 0.000 2.290 413 H HA -0.173 4.372 4.556 -0.019 0.000 0.298 413 H C 2.052 177.189 175.328 -0.319 0.000 1.087 413 H CA 2.429 57.991 56.048 -0.811 0.000 1.291 413 H CB -0.597 28.782 29.762 -0.637 0.000 1.369 413 H HN 0.423 nan 8.280 nan 0.000 0.492 414 L N 0.261 121.419 121.223 -0.109 0.000 2.093 414 L HA -0.112 4.214 4.340 -0.023 0.000 0.208 414 L C 2.594 179.320 176.870 -0.240 0.000 1.085 414 L CA 1.912 56.657 54.840 -0.158 0.000 0.755 414 L CB -0.811 41.115 42.059 -0.221 0.000 0.904 414 L HN 0.520 nan 8.230 nan 0.000 0.435 415 S N -1.911 113.577 115.700 -0.353 0.000 2.406 415 S HA -0.201 4.255 4.470 -0.023 0.000 0.228 415 S C 1.799 176.264 174.600 -0.224 0.000 1.020 415 S CA 1.068 59.065 58.200 -0.338 0.000 0.965 415 S CB -0.738 62.138 63.200 -0.540 0.000 0.798 415 S HN 0.582 nan 8.310 nan 0.000 0.488 416 D N 2.155 122.364 120.400 -0.318 0.000 2.144 416 D HA 0.039 4.665 4.640 -0.023 0.000 0.200 416 D C 2.053 178.273 176.300 -0.133 0.000 0.978 416 D CA 1.177 55.029 54.000 -0.247 0.000 0.833 416 D CB -0.481 40.024 40.800 -0.492 0.000 0.961 416 D HN 0.457 nan 8.370 nan 0.000 0.470 417 A N -0.032 122.671 122.820 -0.196 0.000 1.908 417 A HA -0.119 4.187 4.320 -0.023 0.000 0.218 417 A C 2.101 179.799 177.584 0.190 0.000 1.181 417 A CA 1.232 53.227 52.037 -0.069 0.000 0.627 417 A CB -0.796 18.184 19.000 -0.034 0.000 0.818 417 A HN 0.395 nan 8.150 nan 0.000 0.445 418 L N -0.548 120.795 121.223 0.200 0.000 2.095 418 L HA 0.067 4.393 4.340 -0.023 0.000 0.204 418 L C 2.240 179.193 176.870 0.139 0.000 1.080 418 L CA 1.345 56.307 54.840 0.204 0.000 0.759 418 L CB -0.518 41.569 42.059 0.046 0.000 0.914 418 L HN 0.381 nan 8.230 nan 0.000 0.439 419 L N -1.545 119.730 121.223 0.086 0.000 2.187 419 L HA -0.243 4.083 4.340 -0.023 0.000 0.213 419 L C 2.390 179.356 176.870 0.159 0.000 1.100 419 L CA 1.252 56.144 54.840 0.086 0.000 0.765 419 L CB -0.629 41.457 42.059 0.046 0.000 0.904 419 L HN 0.311 nan 8.230 nan 0.000 0.437 420 F N 0.451 120.440 119.950 0.064 0.000 2.234 420 F HA -0.163 4.414 4.527 0.084 0.000 0.299 420 F C 2.086 177.990 175.800 0.173 0.000 1.087 420 F CA 1.184 59.261 58.000 0.128 0.000 1.340 420 F CB -0.117 38.915 39.000 0.052 0.000 1.031 420 F HN -0.116 nan 8.300 nan 0.000 0.500 421 L N 0.544 121.792 121.223 0.043 0.000 1.990 421 L HA -0.207 4.119 4.340 -0.023 0.000 0.213 421 L C -0.369 176.406 176.870 -0.159 0.000 1.072 421 L CA 1.761 56.566 54.840 -0.058 0.000 0.755 421 L CB -2.239 39.881 42.059 0.101 0.000 0.889 421 L HN 0.123 nan 8.230 nan 0.000 0.432 422 P HA -0.207 nan 4.420 nan 0.000 0.217 422 P C 1.342 178.549 177.300 -0.155 0.000 1.150 422 P CA 1.229 64.284 63.100 -0.074 0.000 0.832 422 P CB -0.054 31.695 31.700 0.082 0.000 0.787 423 Y N 0.644 120.833 120.300 -0.184 0.000 2.163 423 Y HA -0.079 4.612 4.550 0.234 0.000 0.288 423 Y C 2.417 178.232 175.900 -0.143 0.000 1.136 423 Y CA 2.035 60.081 58.100 -0.090 0.000 1.147 423 Y CB -1.185 37.286 38.460 0.019 0.000 0.987 423 Y HN -0.140 nan 8.280 nan 0.000 0.509 424 G N -0.001 108.466 108.800 -0.556 0.000 2.440 424 G HA2 -0.281 3.665 3.960 -0.023 0.000 0.218 424 G HA3 -0.281 3.665 3.960 -0.023 0.000 0.218 424 G C 1.653 176.465 174.900 -0.147 0.000 1.154 424 G CA 2.063 46.922 45.100 -0.401 0.000 0.767 424 G HN 0.556 nan 8.290 nan 0.000 0.552 425 V N -1.336 118.421 119.914 -0.261 0.000 2.667 425 V HA 0.261 4.367 4.120 -0.023 0.000 0.252 425 V C 2.852 178.717 176.094 -0.382 0.000 1.065 425 V CA 1.575 63.727 62.300 -0.246 0.000 1.083 425 V CB -0.727 30.881 31.823 -0.359 0.000 0.692 425 V HN 0.390 nan 8.190 nan 0.000 0.468 426 A N 0.695 123.201 122.820 -0.524 0.000 1.873 426 A HA -0.067 4.239 4.320 -0.023 0.000 0.215 426 A C 2.382 180.010 177.584 0.073 0.000 1.186 426 A CA 2.113 53.967 52.037 -0.305 0.000 0.616 426 A CB -0.907 17.943 19.000 -0.251 0.000 0.823 426 A HN 0.427 nan 8.150 nan 0.000 0.442 427 V N 0.574 120.496 119.914 0.014 0.000 2.332 427 V HA -0.296 3.810 4.120 -0.023 0.000 0.248 427 V C 2.318 178.535 176.094 0.203 0.000 1.055 427 V CA 2.627 64.966 62.300 0.066 0.000 1.038 427 V CB -0.810 30.751 31.823 -0.436 0.000 0.651 427 V HN 0.783 nan 8.190 nan 0.000 0.450 428 D N -0.305 120.227 120.400 0.220 0.000 2.097 428 D HA -0.226 4.400 4.640 -0.023 0.000 0.197 428 D C 2.198 178.788 176.300 0.483 0.000 0.984 428 D CA 1.535 55.751 54.000 0.361 0.000 0.826 428 D CB -0.097 40.941 40.800 0.396 0.000 0.973 428 D HN 0.530 nan 8.370 nan 0.000 0.460 429 E N -1.226 119.202 120.200 0.379 0.000 2.085 429 E HA -0.210 4.126 4.350 -0.023 0.000 0.194 429 E C 1.833 178.690 176.600 0.427 0.000 0.994 429 E CA 0.786 57.429 56.400 0.405 0.000 0.801 429 E CB -0.309 29.576 29.700 0.308 0.000 0.743 429 E HN 0.393 nan 8.360 nan 0.000 0.453 430 F N 1.664 121.751 119.950 0.229 0.000 2.126 430 F HA -0.201 4.321 4.527 -0.007 0.000 0.299 430 F C 2.100 177.979 175.800 0.132 0.000 1.096 430 F CA 1.823 59.930 58.000 0.178 0.000 1.255 430 F CB -0.269 38.860 39.000 0.215 0.000 0.997 430 F HN 0.038 nan 8.300 nan 0.000 0.479 431 Q N -1.035 118.747 119.800 -0.030 0.000 2.167 431 Q HA -0.198 4.128 4.340 -0.023 0.000 0.202 431 Q C 2.152 178.117 176.000 -0.058 0.000 0.970 431 Q CA 1.394 57.023 55.803 -0.289 0.000 0.855 431 Q CB -0.448 28.081 28.738 -0.349 0.000 0.911 431 Q HN 0.583 nan 8.270 nan 0.000 0.438 432 H N -0.619 118.635 119.070 0.306 0.000 2.389 432 H HA -0.127 4.409 4.556 -0.034 0.000 0.299 432 H C 1.890 177.340 175.328 0.203 0.000 1.081 432 H CA 1.279 57.583 56.048 0.427 0.000 1.345 432 H CB -0.206 29.797 29.762 0.401 0.000 1.393 432 H HN 0.260 nan 8.280 nan 0.000 0.520 433 F N 1.467 121.480 119.950 0.105 0.000 2.102 433 F HA -0.188 4.327 4.527 -0.020 0.000 0.298 433 F C 2.321 178.012 175.800 -0.181 0.000 1.105 433 F CA 0.846 58.834 58.000 -0.020 0.000 1.239 433 F CB -0.616 38.357 39.000 -0.044 0.000 0.991 433 F HN -0.182 nan 8.300 nan 0.000 0.474 434 V N -0.178 119.496 119.914 -0.400 0.000 2.255 434 V HA -0.350 3.756 4.120 -0.023 0.000 0.247 434 V C 2.093 177.768 176.094 -0.698 0.000 1.051 434 V CA 2.328 64.204 62.300 -0.708 0.000 1.018 434 V CB -1.035 30.169 31.823 -1.032 0.000 0.641 434 V HN 0.425 nan 8.190 nan 0.000 0.445 435 Y N -0.049 120.153 120.300 -0.163 0.000 2.519 435 Y HA 0.022 4.556 4.550 -0.026 0.000 0.287 435 Y C 2.387 178.268 175.900 -0.031 0.000 1.128 435 Y CA 0.612 58.693 58.100 -0.032 0.000 1.282 435 Y CB -0.255 38.339 38.460 0.222 0.000 1.027 435 Y HN 0.343 nan 8.280 nan 0.000 0.551 436 E N -0.261 119.947 120.200 0.013 0.000 2.371 436 E HA 0.006 4.342 4.350 -0.023 0.000 0.194 436 E C 0.025 176.529 176.600 -0.160 0.000 1.012 436 E CA 0.303 56.691 56.400 -0.020 0.000 0.860 436 E CB 0.132 29.842 29.700 0.017 0.000 0.811 436 E HN 0.351 nan 8.360 nan 0.000 0.502 437 N N 1.051 119.539 118.700 -0.354 0.000 2.723 437 N HA 0.085 4.811 4.740 -0.023 0.000 0.290 437 N C -2.200 173.111 175.510 -0.331 0.000 1.882 437 N CA -0.781 52.026 53.050 -0.404 0.000 0.851 437 N CB 1.247 39.270 38.487 -0.774 0.000 1.234 437 N HN 0.083 nan 8.380 nan 0.000 0.491 438 P HA -0.100 nan 4.420 nan 0.000 0.221 438 P C 0.536 177.767 177.300 -0.117 0.000 1.145 438 P CA 1.078 64.088 63.100 -0.150 0.000 0.795 438 P CB 0.466 32.130 31.700 -0.060 0.000 0.775 439 N N -0.077 118.567 118.700 -0.094 0.000 2.398 439 N HA 0.085 4.811 4.740 -0.023 0.000 0.188 439 N C 0.783 176.277 175.510 -0.027 0.000 1.122 439 N CA 0.107 53.129 53.050 -0.048 0.000 0.866 439 N CB -0.158 38.312 38.487 -0.028 0.000 0.970 439 N HN 0.145 nan 8.380 nan 0.000 0.462 440 A N 1.195 123.984 122.820 -0.052 0.000 2.477 440 A HA 0.270 4.576 4.320 -0.023 0.000 0.246 440 A C 1.004 178.627 177.584 0.065 0.000 1.078 440 A CA -0.270 51.789 52.037 0.037 0.000 0.770 440 A CB 0.036 19.086 19.000 0.084 0.000 1.011 440 A HN 0.291 nan 8.150 nan 0.000 0.494 441 T N 0.566 115.182 114.554 0.103 0.000 2.788 441 T HA 0.387 4.723 4.350 -0.023 0.000 0.287 441 T C -1.945 172.856 174.700 0.167 0.000 1.007 441 T CA -1.256 60.913 62.100 0.114 0.000 1.005 441 T CB 0.564 69.497 68.868 0.108 0.000 1.012 441 T HN 0.320 nan 8.240 nan 0.000 0.530 442 P HA -0.022 nan 4.420 nan 0.000 0.218 442 P C 1.546 179.010 177.300 0.274 0.000 1.148 442 P CA 1.359 64.623 63.100 0.272 0.000 0.822 442 P CB -0.258 31.600 31.700 0.264 0.000 0.784 443 A N -0.051 122.891 122.820 0.203 0.000 1.898 443 A HA -0.197 4.109 4.320 -0.023 0.000 0.216 443 A C 2.068 179.759 177.584 0.178 0.000 1.181 443 A CA 1.463 53.606 52.037 0.178 0.000 0.620 443 A CB -1.055 18.024 19.000 0.132 0.000 0.819 443 A HN 0.180 nan 8.150 nan 0.000 0.442 444 E N -0.467 119.839 120.200 0.177 0.000 2.208 444 E HA -0.118 4.218 4.350 -0.023 0.000 0.193 444 E C 2.207 178.938 176.600 0.217 0.000 0.988 444 E CA 0.647 57.154 56.400 0.178 0.000 0.828 444 E CB -0.120 29.696 29.700 0.193 0.000 0.763 444 E HN 0.506 nan 8.360 nan 0.000 0.478 445 R N 0.890 121.559 120.500 0.283 0.000 2.115 445 R HA -0.023 4.303 4.340 -0.023 0.000 0.226 445 R C 2.115 178.627 176.300 0.354 0.000 1.100 445 R CA 0.796 57.100 56.100 0.340 0.000 0.980 445 R CB -0.012 30.473 30.300 0.309 0.000 0.875 445 R HN 0.052 nan 8.270 nan 0.000 0.445 446 K N 0.714 121.331 120.400 0.362 0.000 2.097 446 K HA -0.142 4.164 4.320 -0.023 0.000 0.205 446 K C 2.110 178.853 176.600 0.238 0.000 1.050 446 K CA 1.173 57.695 56.287 0.392 0.000 0.938 446 K CB 0.020 32.706 32.500 0.309 0.000 0.718 446 K HN 0.262 nan 8.250 nan 0.000 0.442 447 Q N 0.343 120.229 119.800 0.142 0.000 2.079 447 Q HA -0.111 4.215 4.340 -0.023 0.000 0.200 447 Q C 2.186 178.166 176.000 -0.033 0.000 0.974 447 Q CA 1.467 57.300 55.803 0.050 0.000 0.840 447 Q CB -0.179 28.580 28.738 0.035 0.000 0.898 447 Q HN 0.320 nan 8.270 nan 0.000 0.430 448 A N 1.042 123.799 122.820 -0.105 0.000 1.902 448 A HA -0.206 4.100 4.320 -0.023 0.000 0.217 448 A C 1.770 179.286 177.584 -0.114 0.000 1.181 448 A CA 1.168 53.000 52.037 -0.341 0.000 0.623 448 A CB -1.153 17.253 19.000 -0.990 0.000 0.818 448 A HN 0.728 nan 8.150 nan 0.000 0.443 449 W N 0.725 121.945 121.300 -0.133 0.000 2.355 449 W HA -0.222 4.267 4.660 -0.286 0.000 0.309 449 W C 2.201 178.657 176.519 -0.105 0.000 1.206 449 W CA 2.104 59.292 57.345 -0.262 0.000 1.284 449 W CB -0.257 28.857 29.460 -0.576 0.000 1.145 449 W HN 0.335 nan 8.180 nan 0.000 0.502 450 R N 1.214 121.625 120.500 -0.148 0.000 2.091 450 R HA -0.143 4.183 4.340 -0.023 0.000 0.238 450 R C 2.491 178.634 176.300 -0.262 0.000 1.136 450 R CA 2.540 58.523 56.100 -0.195 0.000 0.959 450 R CB -1.158 29.128 30.300 -0.023 0.000 0.856 450 R HN 0.143 nan 8.270 nan 0.000 0.437 451 A N 0.117 122.810 122.820 -0.212 0.000 1.902 451 A HA -0.087 4.219 4.320 -0.023 0.000 0.217 451 A C 2.256 179.693 177.584 -0.244 0.000 1.181 451 A CA 1.560 53.480 52.037 -0.195 0.000 0.623 451 A CB -0.527 18.377 19.000 -0.159 0.000 0.818 451 A HN 0.358 nan 8.150 nan 0.000 0.443 452 I N -0.820 119.570 120.570 -0.299 0.000 2.252 452 I HA -0.222 3.934 4.170 -0.023 0.000 0.245 452 I C 2.533 178.443 176.117 -0.345 0.000 1.102 452 I CA 1.631 62.776 61.300 -0.259 0.000 1.385 452 I CB -0.311 37.568 38.000 -0.202 0.000 1.064 452 I HN 0.515 nan 8.210 nan 0.000 0.414 453 E N 1.330 121.136 120.200 -0.656 0.000 2.077 453 E HA -0.235 4.101 4.350 -0.023 0.000 0.193 453 E C 2.327 178.761 176.600 -0.277 0.000 0.989 453 E CA 1.201 57.260 56.400 -0.568 0.000 0.800 453 E CB 0.078 29.347 29.700 -0.718 0.000 0.746 453 E HN 0.354 nan 8.360 nan 0.000 0.452 454 R N 0.196 120.543 120.500 -0.255 0.000 2.189 454 R HA -0.086 4.240 4.340 -0.023 0.000 0.223 454 R C 2.400 178.582 176.300 -0.197 0.000 1.092 454 R CA 1.157 57.142 56.100 -0.191 0.000 0.989 454 R CB -0.070 30.133 30.300 -0.162 0.000 0.876 454 R HN 0.079 nan 8.270 nan 0.000 0.457 455 K N -0.032 120.219 120.400 -0.249 0.000 2.007 455 K HA -0.137 4.169 4.320 -0.023 0.000 0.206 455 K C 1.183 177.537 176.600 -0.411 0.000 1.047 455 K CA 1.360 57.433 56.287 -0.357 0.000 0.937 455 K CB 0.028 32.243 32.500 -0.475 0.000 0.718 455 K HN 0.106 nan 8.250 nan 0.000 0.438 456 Y N -0.372 119.839 120.300 -0.149 0.000 2.517 456 Y HA 0.188 4.753 4.550 0.024 0.000 0.281 456 Y C 0.570 176.412 175.900 -0.095 0.000 1.125 456 Y CA 0.437 58.469 58.100 -0.112 0.000 1.283 456 Y CB 0.512 38.909 38.460 -0.106 0.000 1.042 456 Y HN -0.038 nan 8.280 nan 0.000 0.547 457 M N 0.936 120.536 119.600 0.001 0.000 2.720 457 M HA 0.230 4.696 4.480 -0.023 0.000 0.250 457 M C -2.016 174.218 176.300 -0.111 0.000 1.280 457 M CA -1.241 54.033 55.300 -0.044 0.000 0.579 457 M CB 1.421 33.995 32.600 -0.042 0.000 1.469 457 M HN -0.203 nan 8.290 nan 0.000 0.416 458 P HA -0.151 nan 4.420 nan 0.000 0.219 458 P C 0.835 178.064 177.300 -0.119 0.000 1.146 458 P CA 1.515 64.544 63.100 -0.118 0.000 0.808 458 P CB -0.150 31.486 31.700 -0.106 0.000 0.779 459 T N -4.778 109.706 114.554 -0.116 0.000 3.145 459 T HA 0.180 4.516 4.350 -0.023 0.000 0.255 459 T C 0.651 175.254 174.700 -0.162 0.000 1.039 459 T CA -0.527 61.502 62.100 -0.118 0.000 0.928 459 T CB -0.175 68.639 68.868 -0.088 0.000 1.029 459 T HN 0.008 nan 8.240 nan 0.000 0.554 460 K N 1.749 122.016 120.400 -0.221 0.000 2.436 460 K HA 0.095 4.401 4.320 -0.023 0.000 0.275 460 K C -0.996 175.379 176.600 -0.375 0.000 0.999 460 K CA -0.101 55.981 56.287 -0.343 0.000 0.980 460 K CB 0.329 32.535 32.500 -0.491 0.000 0.919 460 K HN 0.096 nan 8.250 nan 0.000 0.484 461 D N 3.802 123.978 120.400 -0.373 0.000 2.505 461 D HA 0.115 4.741 4.640 -0.023 0.000 0.250 461 D C -0.620 175.556 176.300 -0.207 0.000 1.164 461 D CA -0.404 53.445 54.000 -0.251 0.000 0.870 461 D CB 0.571 41.285 40.800 -0.144 0.000 1.160 461 D HN 0.448 nan 8.370 nan 0.000 0.549 462 Y N 1.530 121.771 120.300 -0.099 0.000 2.490 462 Y HA 0.083 4.607 4.550 -0.044 0.000 0.281 462 Y C 0.928 176.813 175.900 -0.026 0.000 1.174 462 Y CA -0.310 57.664 58.100 -0.209 0.000 1.295 462 Y CB -0.236 38.010 38.460 -0.356 0.000 1.062 462 Y HN 0.444 nan 8.280 nan 0.000 0.522 463 D N 0.574 121.083 120.400 0.183 0.000 2.692 463 D HA -0.212 4.414 4.640 -0.023 0.000 0.233 463 D C 1.362 177.775 176.300 0.189 0.000 1.172 463 D CA 1.386 55.502 54.000 0.194 0.000 0.636 463 D CB -1.098 39.871 40.800 0.282 0.000 1.028 463 D HN 0.662 nan 8.370 nan 0.000 0.419 464 G N 0.084 108.957 108.800 0.123 0.000 2.162 464 G HA2 -0.385 3.561 3.960 -0.023 0.000 0.260 464 G HA3 -0.385 3.561 3.960 -0.023 0.000 0.260 464 G C 0.239 175.187 174.900 0.080 0.000 0.976 464 G CA 0.178 45.334 45.100 0.093 0.000 0.655 464 G HN 0.700 nan 8.290 nan 0.000 0.533 465 N N 0.955 119.688 118.700 0.054 0.000 2.406 465 N HA 0.161 4.887 4.740 -0.023 0.000 0.265 465 N C 1.178 176.652 175.510 -0.060 0.000 1.203 465 N CA 0.755 53.802 53.050 -0.004 0.000 0.945 465 N CB 0.608 38.990 38.487 -0.174 0.000 1.165 465 N HN 0.368 nan 8.380 nan 0.000 0.485 466 D N 3.402 123.811 120.400 0.015 0.000 2.106 466 D HA -0.284 4.342 4.640 -0.023 0.000 0.191 466 D C 1.546 177.846 176.300 0.001 0.000 0.997 466 D CA 1.614 55.625 54.000 0.017 0.000 0.834 466 D CB -0.147 40.687 40.800 0.058 0.000 0.956 466 D HN 0.682 nan 8.370 nan 0.000 0.448 467 Y N 0.649 120.893 120.300 -0.092 0.000 2.151 467 Y HA -0.175 4.365 4.550 -0.017 0.000 0.284 467 Y C 1.900 177.660 175.900 -0.233 0.000 1.166 467 Y CA 1.622 59.658 58.100 -0.107 0.000 1.163 467 Y CB -0.350 38.079 38.460 -0.051 0.000 0.974 467 Y HN 0.090 nan 8.280 nan 0.000 0.511 468 L N -0.507 120.428 121.223 -0.480 0.000 2.095 468 L HA -0.113 4.213 4.340 -0.023 0.000 0.204 468 L C 2.475 178.922 176.870 -0.705 0.000 1.080 468 L CA 1.084 55.355 54.840 -0.948 0.000 0.759 468 L CB -0.568 40.502 42.059 -1.649 0.000 0.914 468 L HN 0.090 nan 8.230 nan 0.000 0.439 469 E N 0.698 120.668 120.200 -0.383 0.000 2.153 469 E HA -0.173 4.163 4.350 -0.023 0.000 0.194 469 E C 2.206 178.758 176.600 -0.080 0.000 0.988 469 E CA 1.057 57.387 56.400 -0.118 0.000 0.811 469 E CB -0.093 29.585 29.700 -0.037 0.000 0.746 469 E HN 0.400 nan 8.360 nan 0.000 0.466 470 R N -0.769 119.664 120.500 -0.112 0.000 2.316 470 R HA 0.014 4.340 4.340 -0.023 0.000 0.202 470 R C 0.905 177.189 176.300 -0.028 0.000 1.029 470 R CA 0.665 56.734 56.100 -0.051 0.000 1.018 470 R CB 0.188 30.468 30.300 -0.035 0.000 0.888 470 R HN 0.198 nan 8.270 nan 0.000 0.471 471 G N -0.368 108.389 108.800 -0.071 0.000 2.167 471 G HA2 -0.170 3.776 3.960 -0.023 0.000 0.194 471 G HA3 -0.170 3.776 3.960 -0.023 0.000 0.194 471 G C 0.438 175.347 174.900 0.015 0.000 1.027 471 G CA -0.175 45.012 45.100 0.146 0.000 0.717 471 G HN 0.455 nan 8.290 nan 0.000 0.501 472 G N -0.505 107.974 108.800 -0.535 0.000 3.088 472 G HA2 0.329 4.275 3.960 -0.023 0.000 0.217 472 G HA3 0.329 4.275 3.960 -0.023 0.000 0.217 472 G C 1.169 175.460 174.900 -1.014 0.000 1.159 472 G CA 0.825 45.281 45.100 -1.073 0.000 0.760 472 G HN 0.530 nan 8.290 nan 0.000 0.550 473 F N 1.938 121.434 119.950 -0.756 0.000 2.202 473 F HA -0.110 4.352 4.527 -0.108 0.000 0.301 473 F C 2.377 177.812 175.800 -0.609 0.000 1.082 473 F CA 1.420 59.106 58.000 -0.524 0.000 1.313 473 F CB -0.009 38.929 39.000 -0.103 0.000 1.024 473 F HN 0.492 nan 8.300 nan 0.000 0.495 474 W N 0.475 121.116 121.300 -1.099 0.000 2.425 474 W HA -0.122 4.504 4.660 -0.056 0.000 0.277 474 W C 1.456 177.542 176.519 -0.721 0.000 1.231 474 W CA 0.790 57.389 57.345 -1.245 0.000 1.248 474 W CB -1.526 26.777 29.460 -1.928 0.000 1.117 474 W HN 0.193 nan 8.180 nan 0.000 0.568 475 Q N 1.504 120.484 119.800 -1.366 0.000 2.291 475 Q HA -0.181 4.145 4.340 -0.023 0.000 0.206 475 Q C 2.168 177.820 176.000 -0.581 0.000 0.976 475 Q CA 2.141 57.376 55.803 -0.947 0.000 0.875 475 Q CB -0.380 27.759 28.738 -0.999 0.000 0.927 475 Q HN 0.545 nan 8.270 nan 0.000 0.450 476 R N 0.019 120.022 120.500 -0.829 0.000 2.313 476 R HA 0.032 4.358 4.340 -0.023 0.000 0.199 476 R C 0.609 176.787 176.300 -0.205 0.000 0.958 476 R CA 0.138 55.795 56.100 -0.738 0.000 1.047 476 R CB 0.103 29.721 30.300 -1.137 0.000 0.955 476 R HN -0.089 nan 8.270 nan 0.000 0.481 477 Q N 2.112 121.818 119.800 -0.157 0.000 2.472 477 Q HA 0.085 4.411 4.340 -0.023 0.000 0.227 477 Q C 0.750 176.893 176.000 0.238 0.000 1.156 477 Q CA -0.072 55.748 55.803 0.028 0.000 0.924 477 Q CB 1.056 29.718 28.738 -0.127 0.000 1.354 477 Q HN 0.398 nan 8.270 nan 0.000 0.525 478 S N 3.200 119.126 115.700 0.376 0.000 2.381 478 S HA -0.338 4.118 4.470 -0.023 0.000 0.230 478 S C 1.199 175.999 174.600 0.333 0.000 1.052 478 S CA 2.003 60.472 58.200 0.448 0.000 1.068 478 S CB -0.660 62.770 63.200 0.383 0.000 0.918 478 S HN 0.847 nan 8.310 nan 0.000 0.448 479 H N 1.993 121.212 119.070 0.249 0.000 2.357 479 H HA -0.016 4.536 4.556 -0.006 0.000 0.296 479 H C 2.058 177.505 175.328 0.198 0.000 1.108 479 H CA 1.766 57.965 56.048 0.251 0.000 1.273 479 H CB -0.810 29.127 29.762 0.291 0.000 1.367 479 H HN 0.430 nan 8.280 nan 0.000 0.498 480 I N -0.484 120.235 120.570 0.248 0.000 2.248 480 I HA -0.338 3.818 4.170 -0.023 0.000 0.248 480 I C 1.579 177.781 176.117 0.142 0.000 1.107 480 I CA 1.457 62.836 61.300 0.131 0.000 1.373 480 I CB -0.273 37.742 38.000 0.024 0.000 1.055 480 I HN 0.234 nan 8.210 nan 0.000 0.418 481 Y N 0.563 120.866 120.300 0.004 0.000 2.230 481 Y HA -0.158 4.374 4.550 -0.030 0.000 0.294 481 Y C 3.067 179.007 175.900 0.066 0.000 1.120 481 Y CA 1.668 59.752 58.100 -0.027 0.000 1.129 481 Y CB -0.916 37.171 38.460 -0.622 0.000 1.040 481 Y HN 0.208 nan 8.280 nan 0.000 0.519 482 T N -3.657 111.054 114.554 0.263 0.000 2.904 482 T HA 0.005 4.341 4.350 -0.023 0.000 0.267 482 T C 0.574 175.407 174.700 0.221 0.000 1.059 482 T CA 1.292 63.535 62.100 0.239 0.000 1.137 482 T CB -0.471 68.539 68.868 0.237 0.000 0.879 482 T HN 0.097 nan 8.240 nan 0.000 0.467 483 T N 1.989 116.705 114.554 0.270 0.000 3.160 483 T HA 0.700 5.036 4.350 -0.023 0.000 0.344 483 T C -0.274 174.617 174.700 0.318 0.000 0.981 483 T CA -0.672 61.607 62.100 0.298 0.000 1.170 483 T CB 0.958 70.066 68.868 0.400 0.000 1.016 483 T HN 0.577 nan 8.240 nan 0.000 0.492 484 A N 2.069 125.029 122.820 0.233 0.000 2.540 484 A HA 0.537 4.843 4.320 -0.023 0.000 0.239 484 A C 0.701 178.426 177.584 0.235 0.000 1.061 484 A CA 0.384 52.504 52.037 0.138 0.000 0.758 484 A CB -0.793 18.256 19.000 0.082 0.000 0.991 484 A HN 0.947 nan 8.150 nan 0.000 0.502 485 F N -1.451 118.637 119.950 0.230 0.000 2.748 485 F HA -0.223 4.290 4.527 -0.023 0.000 0.370 485 F C 0.343 176.277 175.800 0.223 0.000 0.620 485 F CA 1.491 59.572 58.000 0.135 0.000 1.233 485 F CB -2.270 36.683 39.000 -0.079 0.000 1.708 485 F HN 0.770 nan 8.300 nan 0.000 0.298 486 Y N 1.225 121.694 120.300 0.283 0.000 2.627 486 Y HA 0.460 5.004 4.550 -0.009 0.000 0.347 486 Y C 0.069 176.222 175.900 0.422 0.000 1.099 486 Y CA -0.818 57.441 58.100 0.265 0.000 1.408 486 Y CB -0.280 38.340 38.460 0.267 0.000 1.247 486 Y HN 0.271 nan 8.280 nan 0.000 0.506 487 Y N 3.263 123.677 120.300 0.189 0.000 2.560 487 Y HA -0.039 4.483 4.550 -0.047 0.000 0.308 487 Y C 1.324 177.355 175.900 0.220 0.000 0.945 487 Y CA -0.009 58.182 58.100 0.152 0.000 0.911 487 Y CB -0.644 37.882 38.460 0.111 0.000 1.405 487 Y HN 0.367 nan 8.280 nan 0.000 0.569 488 I N 1.848 122.582 120.570 0.273 0.000 2.454 488 I HA -0.217 3.939 4.170 -0.023 0.000 0.254 488 I C 1.238 177.367 176.117 0.020 0.000 1.156 488 I CA 2.210 63.616 61.300 0.176 0.000 1.433 488 I CB -0.345 37.779 38.000 0.206 0.000 1.082 488 I HN 0.287 nan 8.210 nan 0.000 0.432 489 D N -0.579 119.815 120.400 -0.010 0.000 2.158 489 D HA -0.264 4.362 4.640 -0.023 0.000 0.197 489 D C 1.782 178.001 176.300 -0.135 0.000 0.995 489 D CA 1.707 55.634 54.000 -0.122 0.000 0.846 489 D CB -0.390 40.381 40.800 -0.048 0.000 0.941 489 D HN 0.422 nan 8.370 nan 0.000 0.456 490 Y N 0.617 120.922 120.300 0.008 0.000 2.242 490 Y HA -0.133 4.400 4.550 -0.029 0.000 0.291 490 Y C 2.847 178.827 175.900 0.133 0.000 1.137 490 Y CA 1.341 59.459 58.100 0.031 0.000 1.181 490 Y CB -1.069 37.357 38.460 -0.057 0.000 0.989 490 Y HN 0.109 nan 8.280 nan 0.000 0.527 491 T N -1.991 112.745 114.554 0.304 0.000 2.812 491 T HA -0.125 4.211 4.350 -0.023 0.000 0.264 491 T C 1.919 176.692 174.700 0.122 0.000 1.042 491 T CA 1.150 63.419 62.100 0.283 0.000 1.140 491 T CB -0.793 68.266 68.868 0.318 0.000 0.870 491 T HN 0.278 nan 8.240 nan 0.000 0.445 492 L N 1.201 122.313 121.223 -0.185 0.000 2.017 492 L HA 0.073 4.399 4.340 -0.023 0.000 0.208 492 L C 3.374 180.176 176.870 -0.115 0.000 1.073 492 L CA 1.337 55.925 54.840 -0.421 0.000 0.745 492 L CB -0.801 40.851 42.059 -0.678 0.000 0.894 492 L HN 0.385 nan 8.230 nan 0.000 0.432 493 A N -0.597 122.199 122.820 -0.040 0.000 1.969 493 A HA -0.249 4.057 4.320 -0.023 0.000 0.218 493 A C 2.214 179.819 177.584 0.035 0.000 1.169 493 A CA 1.605 53.668 52.037 0.043 0.000 0.635 493 A CB -0.445 18.589 19.000 0.057 0.000 0.810 493 A HN 0.389 nan 8.150 nan 0.000 0.445 494 Q N 0.024 119.827 119.800 0.005 0.000 2.084 494 Q HA -0.119 4.207 4.340 -0.023 0.000 0.202 494 Q C 1.728 177.591 176.000 -0.228 0.000 0.978 494 Q CA 1.638 57.337 55.803 -0.173 0.000 0.844 494 Q CB -0.312 28.340 28.738 -0.143 0.000 0.898 494 Q HN 0.563 nan 8.270 nan 0.000 0.426 495 I N -0.267 120.318 120.570 0.024 0.000 2.361 495 I HA -0.287 3.869 4.170 -0.023 0.000 0.251 495 I C 2.112 178.306 176.117 0.127 0.000 1.133 495 I CA 0.793 62.194 61.300 0.169 0.000 1.413 495 I CB -1.279 36.842 38.000 0.202 0.000 1.073 495 I HN 0.339 nan 8.210 nan 0.000 0.424 496 C N 0.637 119.983 119.300 0.077 0.000 2.486 496 C HA 0.050 4.496 4.460 -0.023 0.000 0.279 496 C C 3.153 178.226 174.990 0.139 0.000 1.302 496 C CA 0.685 59.746 59.018 0.071 0.000 1.720 496 C CB -1.014 26.784 27.740 0.095 0.000 2.030 496 C HN 0.573 nan 8.230 nan 0.000 0.490 497 A N 0.247 123.173 122.820 0.178 0.000 1.933 497 A HA -0.134 4.172 4.320 -0.023 0.000 0.218 497 A C 1.790 179.568 177.584 0.323 0.000 1.175 497 A CA 1.518 53.751 52.037 0.327 0.000 0.628 497 A CB -0.764 18.379 19.000 0.237 0.000 0.814 497 A HN 0.475 nan 8.150 nan 0.000 0.444 498 F N 0.392 120.419 119.950 0.128 0.000 2.202 498 F HA -0.174 4.336 4.527 -0.028 0.000 0.301 498 F C 2.628 178.406 175.800 -0.038 0.000 1.082 498 F CA 1.368 59.301 58.000 -0.112 0.000 1.313 498 F CB -0.792 38.141 39.000 -0.113 0.000 1.024 498 F HN 0.370 nan 8.300 nan 0.000 0.495 499 Q N -1.201 118.696 119.800 0.161 0.000 2.083 499 Q HA -0.152 4.174 4.340 -0.023 0.000 0.198 499 Q C 2.302 178.284 176.000 -0.030 0.000 0.969 499 Q CA 1.443 57.252 55.803 0.009 0.000 0.838 499 Q CB -0.465 28.211 28.738 -0.103 0.000 0.900 499 Q HN 0.361 nan 8.270 nan 0.000 0.436 500 F N -0.913 119.057 119.950 0.032 0.000 2.216 500 F HA -0.225 4.287 4.527 -0.026 0.000 0.300 500 F C 2.065 177.686 175.800 -0.297 0.000 1.085 500 F CA 0.583 58.537 58.000 -0.076 0.000 1.326 500 F CB -0.080 38.916 39.000 -0.006 0.000 1.027 500 F HN 0.260 nan 8.300 nan 0.000 0.497 501 W N 1.744 122.873 121.300 -0.284 0.000 2.354 501 W HA -0.230 4.421 4.660 -0.015 0.000 0.315 501 W C 2.520 178.776 176.519 -0.438 0.000 1.206 501 W CA 2.131 59.114 57.345 -0.604 0.000 1.290 501 W CB -0.476 28.311 29.460 -1.122 0.000 1.152 501 W HN -0.146 nan 8.180 nan 0.000 0.489 502 K N 0.303 120.556 120.400 -0.245 0.000 2.002 502 K HA -0.216 4.090 4.320 -0.023 0.000 0.209 502 K C 2.291 178.709 176.600 -0.304 0.000 1.048 502 K CA 1.822 57.886 56.287 -0.372 0.000 0.930 502 K CB -0.415 32.027 32.500 -0.098 0.000 0.714 502 K HN 0.091 nan 8.250 nan 0.000 0.438 503 R N 0.409 120.817 120.500 -0.154 0.000 2.096 503 R HA -0.103 4.223 4.340 -0.023 0.000 0.235 503 R C 2.553 178.812 176.300 -0.068 0.000 1.127 503 R CA 1.673 57.734 56.100 -0.065 0.000 0.968 503 R CB -0.324 29.999 30.300 0.038 0.000 0.861 503 R HN 0.411 nan 8.270 nan 0.000 0.440 504 S N 0.462 116.064 115.700 -0.164 0.000 2.419 504 S HA -0.121 4.335 4.470 -0.023 0.000 0.233 504 S C 1.804 176.364 174.600 -0.068 0.000 1.016 504 S CA 0.827 58.937 58.200 -0.150 0.000 0.974 504 S CB -0.086 62.867 63.200 -0.411 0.000 0.786 504 S HN 0.299 nan 8.310 nan 0.000 0.492 505 R N 0.697 121.040 120.500 -0.261 0.000 2.246 505 R HA 0.224 4.550 4.340 -0.023 0.000 0.199 505 R C 2.202 178.434 176.300 -0.114 0.000 0.984 505 R CA 0.974 56.935 56.100 -0.231 0.000 1.015 505 R CB -0.009 29.989 30.300 -0.502 0.000 0.930 505 R HN 0.618 nan 8.270 nan 0.000 0.475 506 E N 0.210 120.354 120.200 -0.094 0.000 2.075 506 E HA -0.002 4.334 4.350 -0.023 0.000 0.190 506 E C 0.294 176.909 176.600 0.024 0.000 0.969 506 E CA 0.501 56.879 56.400 -0.036 0.000 0.815 506 E CB 0.254 29.930 29.700 -0.040 0.000 0.776 506 E HN 0.012 nan 8.360 nan 0.000 0.457 507 N N -0.590 118.147 118.700 0.061 0.000 2.701 507 N HA -0.011 4.715 4.740 -0.023 0.000 0.258 507 N C -0.693 174.931 175.510 0.190 0.000 1.262 507 N CA -0.157 52.965 53.050 0.119 0.000 0.780 507 N CB 0.308 38.855 38.487 0.101 0.000 1.380 507 N HN 0.017 nan 8.380 nan 0.000 0.548 508 Y N 3.365 123.742 120.300 0.127 0.000 2.128 508 Y HA -0.220 4.316 4.550 -0.024 0.000 0.284 508 Y C 2.336 178.423 175.900 0.312 0.000 1.154 508 Y CA 2.366 60.599 58.100 0.222 0.000 1.149 508 Y CB 0.308 38.866 38.460 0.163 0.000 0.976 508 Y HN 0.559 nan 8.280 nan 0.000 0.505 509 K N 0.342 121.005 120.400 0.438 0.000 2.032 509 K HA -0.296 4.010 4.320 -0.023 0.000 0.209 509 K C 2.211 178.988 176.600 0.296 0.000 1.048 509 K CA 2.033 58.547 56.287 0.378 0.000 0.927 509 K CB -0.362 32.304 32.500 0.278 0.000 0.712 509 K HN 0.525 nan 8.250 nan 0.000 0.441 510 E N -0.211 120.125 120.200 0.227 0.000 2.051 510 E HA -0.194 4.142 4.350 -0.023 0.000 0.192 510 E C 1.839 178.570 176.600 0.218 0.000 0.991 510 E CA 1.054 57.566 56.400 0.187 0.000 0.799 510 E CB -0.161 29.626 29.700 0.146 0.000 0.748 510 E HN 0.450 nan 8.360 nan 0.000 0.449 511 A N 1.910 124.884 122.820 0.258 0.000 1.877 511 A HA -0.205 4.101 4.320 -0.023 0.000 0.216 511 A C 2.065 179.878 177.584 0.381 0.000 1.186 511 A CA 1.351 53.630 52.037 0.403 0.000 0.620 511 A CB -1.351 17.889 19.000 0.400 0.000 0.822 511 A HN 0.752 nan 8.150 nan 0.000 0.443 512 W N 1.265 122.559 121.300 -0.010 0.000 2.358 512 W HA -0.189 4.456 4.660 -0.025 0.000 0.303 512 W C 1.570 178.040 176.519 -0.082 0.000 1.208 512 W CA 1.803 58.924 57.345 -0.374 0.000 1.274 512 W CB -0.367 28.897 29.460 -0.327 0.000 1.138 512 W HN 0.399 nan 8.180 nan 0.000 0.515 513 N N 1.076 119.772 118.700 -0.007 0.000 2.120 513 N HA -0.191 4.535 4.740 -0.023 0.000 0.188 513 N C 1.102 176.562 175.510 -0.083 0.000 1.024 513 N CA 2.000 55.019 53.050 -0.052 0.000 0.852 513 N CB -0.972 37.572 38.487 0.095 0.000 1.003 513 N HN 0.177 nan 8.380 nan 0.000 0.424 514 D N 0.049 120.481 120.400 0.054 0.000 2.117 514 D HA -0.163 4.463 4.640 -0.023 0.000 0.197 514 D C 1.859 178.218 176.300 0.098 0.000 0.987 514 D CA 0.738 54.826 54.000 0.147 0.000 0.829 514 D CB -0.477 40.525 40.800 0.336 0.000 0.961 514 D HN 0.334 nan 8.370 nan 0.000 0.460 515 Y N 1.281 121.446 120.300 -0.226 0.000 2.145 515 Y HA -0.209 4.326 4.550 -0.025 0.000 0.286 515 Y C 2.201 177.788 175.900 -0.522 0.000 1.145 515 Y CA 1.112 58.872 58.100 -0.567 0.000 1.148 515 Y CB -0.438 37.319 38.460 -1.172 0.000 0.981 515 Y HN -0.069 nan 8.280 nan 0.000 0.507 516 L N -0.095 120.721 121.223 -0.679 0.000 2.012 516 L HA -0.205 4.121 4.340 -0.023 0.000 0.210 516 L C 2.236 178.909 176.870 -0.328 0.000 1.073 516 L CA 2.689 57.198 54.840 -0.551 0.000 0.748 516 L CB -1.323 40.452 42.059 -0.474 0.000 0.891 516 L HN 0.285 nan 8.230 nan 0.000 0.431 517 T N -0.134 114.293 114.554 -0.212 0.000 2.788 517 T HA -0.180 4.156 4.350 -0.023 0.000 0.268 517 T C 1.785 176.425 174.700 -0.100 0.000 1.044 517 T CA 1.595 63.628 62.100 -0.112 0.000 1.139 517 T CB -0.390 68.450 68.868 -0.046 0.000 0.867 517 T HN 0.335 nan 8.240 nan 0.000 0.454 518 L N 0.963 122.117 121.223 -0.114 0.000 2.017 518 L HA -0.054 4.272 4.340 -0.023 0.000 0.208 518 L C 2.489 179.308 176.870 -0.086 0.000 1.073 518 L CA 1.613 56.425 54.840 -0.046 0.000 0.745 518 L CB -1.120 40.952 42.059 0.021 0.000 0.894 518 L HN 0.287 nan 8.230 nan 0.000 0.432 519 C N -0.098 119.017 119.300 -0.309 0.000 2.413 519 C HA -0.158 4.288 4.460 -0.023 0.000 0.276 519 C C 2.714 177.538 174.990 -0.276 0.000 1.248 519 C CA 1.027 59.786 59.018 -0.432 0.000 1.742 519 C CB -1.234 26.143 27.740 -0.604 0.000 2.017 519 C HN 0.499 nan 8.230 nan 0.000 0.481 520 R N 0.434 120.827 120.500 -0.179 0.000 2.328 520 R HA -0.074 4.252 4.340 -0.023 0.000 0.207 520 R C 2.035 178.432 176.300 0.161 0.000 1.056 520 R CA 0.605 56.691 56.100 -0.024 0.000 1.016 520 R CB -0.134 30.130 30.300 -0.060 0.000 0.872 520 R HN 0.616 nan 8.270 nan 0.000 0.471 521 Q N -0.217 119.631 119.800 0.080 0.000 2.378 521 Q HA 0.064 4.390 4.340 -0.023 0.000 0.205 521 Q C 1.380 177.364 176.000 -0.027 0.000 0.954 521 Q CA 0.876 56.736 55.803 0.095 0.000 0.901 521 Q CB -0.020 28.724 28.738 0.010 0.000 0.981 521 Q HN 0.415 nan 8.270 nan 0.000 0.483 522 G N 0.673 109.467 108.800 -0.011 0.000 2.634 522 G HA2 -0.340 3.606 3.960 -0.023 0.000 0.309 522 G HA3 -0.340 3.606 3.960 -0.023 0.000 0.309 522 G C 0.659 175.437 174.900 -0.203 0.000 1.265 522 G CA 0.270 45.297 45.100 -0.121 0.000 0.998 522 G HN 0.521 nan 8.290 nan 0.000 0.551 523 G N -0.433 108.147 108.800 -0.367 0.000 3.605 523 G HA2 0.469 4.415 3.960 -0.023 0.000 0.277 523 G HA3 0.469 4.415 3.960 -0.023 0.000 0.277 523 G C 1.497 175.990 174.900 -0.678 0.000 1.093 523 G CA 1.361 46.274 45.100 -0.311 0.000 0.821 523 G HN 1.745 nan 8.290 nan 0.000 0.532 524 S N -0.386 114.648 115.700 -1.109 0.000 2.547 524 S HA 0.168 4.624 4.470 -0.023 0.000 0.235 524 S C 0.789 174.950 174.600 -0.733 0.000 0.980 524 S CA 0.327 57.540 58.200 -1.645 0.000 0.941 524 S CB 0.134 62.649 63.200 -1.142 0.000 0.763 524 S HN 0.327 nan 8.310 nan 0.000 0.532 525 K N 1.241 121.407 120.400 -0.390 0.000 2.508 525 K HA 0.513 4.819 4.320 -0.023 0.000 0.260 525 K C -3.125 173.433 176.600 -0.071 0.000 0.949 525 K CA -2.414 53.773 56.287 -0.166 0.000 0.834 525 K CB 2.172 34.610 32.500 -0.104 0.000 1.365 525 K HN -0.027 nan 8.250 nan 0.000 0.437 526 P HA 0.012 nan 4.420 nan 0.000 0.274 526 P C 0.435 177.814 177.300 0.132 0.000 1.256 526 P CA -0.446 62.697 63.100 0.071 0.000 0.795 526 P CB 0.513 32.255 31.700 0.071 0.000 1.038 527 F N 1.968 121.956 119.950 0.065 0.000 2.045 527 F HA -0.311 4.205 4.527 -0.019 0.000 0.297 527 F C 2.318 178.171 175.800 0.088 0.000 1.114 527 F CA 3.428 61.488 58.000 0.099 0.000 1.207 527 F CB -1.674 37.443 39.000 0.194 0.000 0.964 527 F HN 0.411 nan 8.300 nan 0.000 0.486 528 T N -2.269 112.238 114.554 -0.079 0.000 2.759 528 T HA -0.233 4.103 4.350 -0.023 0.000 0.269 528 T C 1.796 176.398 174.700 -0.163 0.000 1.042 528 T CA 1.741 63.718 62.100 -0.204 0.000 1.140 528 T CB -0.741 68.127 68.868 -0.001 0.000 0.864 528 T HN 0.538 nan 8.240 nan 0.000 0.455 529 E N 0.757 120.910 120.200 -0.078 0.000 2.107 529 E HA 0.082 4.418 4.350 -0.023 0.000 0.191 529 E C 2.233 178.788 176.600 -0.076 0.000 0.982 529 E CA 0.684 57.048 56.400 -0.060 0.000 0.809 529 E CB -0.247 29.435 29.700 -0.029 0.000 0.756 529 E HN 0.480 nan 8.360 nan 0.000 0.459 530 L N 0.410 121.583 121.223 -0.083 0.000 2.083 530 L HA -0.175 4.151 4.340 -0.023 0.000 0.209 530 L C 2.412 179.222 176.870 -0.100 0.000 1.083 530 L CA 0.663 55.469 54.840 -0.056 0.000 0.752 530 L CB -0.318 41.744 42.059 0.005 0.000 0.899 530 L HN 0.066 nan 8.230 nan 0.000 0.433 531 V N -0.414 119.357 119.914 -0.238 0.000 2.343 531 V HA -0.241 3.865 4.120 -0.023 0.000 0.247 531 V C 2.696 178.703 176.094 -0.144 0.000 1.051 531 V CA 1.500 63.651 62.300 -0.248 0.000 1.036 531 V CB -0.597 30.967 31.823 -0.432 0.000 0.654 531 V HN 0.411 nan 8.190 nan 0.000 0.451 532 R N -0.217 120.210 120.500 -0.121 0.000 2.092 532 R HA -0.044 4.282 4.340 -0.023 0.000 0.231 532 R C 2.226 178.501 176.300 -0.042 0.000 1.119 532 R CA 0.965 57.022 56.100 -0.072 0.000 0.970 532 R CB -1.114 29.153 30.300 -0.056 0.000 0.864 532 R HN 0.442 nan 8.270 nan 0.000 0.440 533 V N 1.208 121.103 119.914 -0.032 0.000 2.392 533 V HA -0.193 3.913 4.120 -0.023 0.000 0.249 533 V C 2.142 178.248 176.094 0.021 0.000 1.059 533 V CA 1.920 64.218 62.300 -0.004 0.000 1.051 533 V CB -0.635 31.190 31.823 0.002 0.000 0.658 533 V HN 0.314 nan 8.190 nan 0.000 0.455 534 A N -0.512 122.323 122.820 0.026 0.000 2.251 534 A HA 0.106 4.412 4.320 -0.023 0.000 0.209 534 A C 1.165 178.738 177.584 -0.018 0.000 1.187 534 A CA 0.664 52.750 52.037 0.082 0.000 0.823 534 A CB -0.649 18.453 19.000 0.170 0.000 0.846 534 A HN 0.682 nan 8.150 nan 0.000 0.486 535 N N -1.413 117.262 118.700 -0.041 0.000 2.735 535 N HA -0.148 4.578 4.740 -0.023 0.000 0.248 535 N C -0.509 174.933 175.510 -0.114 0.000 1.083 535 N CA 0.681 53.695 53.050 -0.059 0.000 0.703 535 N CB -1.915 36.555 38.487 -0.028 0.000 1.005 535 N HN 0.501 nan 8.380 nan 0.000 0.550 536 L N -0.002 121.129 121.223 -0.153 0.000 2.416 536 L HA 0.467 4.793 4.340 -0.023 0.000 0.262 536 L C 0.929 177.726 176.870 -0.122 0.000 1.093 536 L CA -0.946 53.780 54.840 -0.191 0.000 0.801 536 L CB 0.583 42.502 42.059 -0.232 0.000 1.191 536 L HN 0.055 nan 8.230 nan 0.000 0.459 537 I N 1.076 121.588 120.570 -0.096 0.000 2.331 537 I HA 0.093 4.249 4.170 -0.023 0.000 0.292 537 I C 0.559 176.649 176.117 -0.046 0.000 0.998 537 I CA 0.126 61.394 61.300 -0.054 0.000 1.267 537 I CB 1.257 39.239 38.000 -0.029 0.000 1.386 537 I HN 0.545 nan 8.210 nan 0.000 0.476 538 S N 8.984 124.663 115.700 -0.035 0.000 2.552 538 S HA 0.135 4.591 4.470 -0.023 0.000 0.289 538 S C -1.037 173.575 174.600 0.019 0.000 1.304 538 S CA -0.808 57.381 58.200 -0.018 0.000 1.063 538 S CB 0.581 63.808 63.200 0.046 0.000 0.848 538 S HN 0.478 nan 8.310 nan 0.000 0.499 539 P HA -0.047 nan 4.420 nan 0.000 0.228 539 P C 0.593 177.839 177.300 -0.090 0.000 1.151 539 P CA 0.969 64.012 63.100 -0.094 0.000 0.770 539 P CB -0.063 31.447 31.700 -0.316 0.000 0.786 540 F N 0.184 120.198 119.950 0.106 0.000 2.765 540 F HA 0.197 4.710 4.527 -0.023 0.000 0.302 540 F C 1.377 177.244 175.800 0.112 0.000 1.111 540 F CA -0.393 57.680 58.000 0.121 0.000 1.359 540 F CB -0.367 38.683 39.000 0.083 0.000 1.097 540 F HN -0.063 nan 8.300 nan 0.000 0.577 541 E N 1.098 121.433 120.200 0.224 0.000 2.313 541 E HA 0.040 4.376 4.350 -0.023 0.000 0.276 541 E C -0.453 176.221 176.600 0.124 0.000 1.031 541 E CA -0.754 55.735 56.400 0.148 0.000 0.857 541 E CB 0.571 30.325 29.700 0.090 0.000 1.040 541 E HN -0.028 nan 8.360 nan 0.000 0.408 542 D N 2.738 123.201 120.400 0.105 0.000 2.506 542 D HA 0.075 4.701 4.640 -0.023 0.000 0.234 542 D C 1.068 177.399 176.300 0.052 0.000 1.143 542 D CA 1.576 55.627 54.000 0.085 0.000 0.871 542 D CB 0.904 41.746 40.800 0.070 0.000 1.190 542 D HN 0.816 nan 8.370 nan 0.000 0.459 543 G N 1.398 110.217 108.800 0.031 0.000 2.245 543 G HA2 -0.414 3.532 3.960 -0.023 0.000 0.264 543 G HA3 -0.414 3.532 3.960 -0.023 0.000 0.264 543 G C 1.511 176.391 174.900 -0.033 0.000 0.985 543 G CA 0.527 45.615 45.100 -0.021 0.000 0.625 543 G HN 0.650 nan 8.290 nan 0.000 0.536 544 C N 0.017 119.324 119.300 0.011 0.000 2.436 544 C HA 0.107 4.553 4.460 -0.023 0.000 0.277 544 C C 2.957 177.952 174.990 0.009 0.000 1.241 544 C CA 2.200 61.229 59.018 0.019 0.000 1.721 544 C CB -1.189 26.584 27.740 0.054 0.000 2.043 544 C HN 0.574 nan 8.230 nan 0.000 0.472 545 V N 2.365 122.292 119.914 0.021 0.000 2.255 545 V HA -0.322 3.784 4.120 -0.023 0.000 0.247 545 V C 2.701 178.734 176.094 -0.102 0.000 1.051 545 V CA 2.658 64.961 62.300 0.004 0.000 1.018 545 V CB -1.182 30.639 31.823 -0.004 0.000 0.641 545 V HN 0.803 nan 8.190 nan 0.000 0.445 546 Q N 1.143 120.772 119.800 -0.286 0.000 2.124 546 Q HA -0.202 4.124 4.340 -0.023 0.000 0.202 546 Q C 2.254 178.137 176.000 -0.195 0.000 0.977 546 Q CA 2.311 57.869 55.803 -0.409 0.000 0.850 546 Q CB -0.666 27.586 28.738 -0.810 0.000 0.901 546 Q HN 0.696 nan 8.270 nan 0.000 0.429 547 S N 0.710 116.331 115.700 -0.133 0.000 2.356 547 S HA -0.130 4.326 4.470 -0.023 0.000 0.223 547 S C 2.078 176.640 174.600 -0.063 0.000 1.032 547 S CA 1.221 59.374 58.200 -0.078 0.000 1.005 547 S CB -0.854 62.316 63.200 -0.051 0.000 0.867 547 S HN 0.262 nan 8.310 nan 0.000 0.449 548 V N 1.371 121.257 119.914 -0.046 0.000 2.307 548 V HA -0.088 4.018 4.120 -0.023 0.000 0.245 548 V C 2.657 178.672 176.094 -0.131 0.000 1.045 548 V CA 1.609 63.885 62.300 -0.041 0.000 1.024 548 V CB -0.886 30.965 31.823 0.046 0.000 0.651 548 V HN 0.492 nan 8.190 nan 0.000 0.449 549 V N 0.934 120.774 119.914 -0.123 0.000 2.490 549 V HA -0.157 3.949 4.120 -0.023 0.000 0.250 549 V C 2.440 178.440 176.094 -0.157 0.000 1.061 549 V CA 2.194 64.382 62.300 -0.186 0.000 1.064 549 V CB -0.678 31.093 31.823 -0.087 0.000 0.670 549 V HN 0.590 nan 8.190 nan 0.000 0.461 550 G N -0.446 108.293 108.800 -0.102 0.000 2.440 550 G HA2 -0.186 3.760 3.960 -0.023 0.000 0.218 550 G HA3 -0.186 3.760 3.960 -0.023 0.000 0.218 550 G C 1.563 176.435 174.900 -0.047 0.000 1.154 550 G CA 0.828 45.890 45.100 -0.064 0.000 0.767 550 G HN 0.642 nan 8.290 nan 0.000 0.552 551 G N 0.743 109.512 108.800 -0.053 0.000 2.422 551 G HA2 -0.091 3.855 3.960 -0.023 0.000 0.218 551 G HA3 -0.091 3.855 3.960 -0.023 0.000 0.218 551 G C 1.626 176.532 174.900 0.010 0.000 1.140 551 G CA 0.754 45.858 45.100 0.006 0.000 0.775 551 G HN 0.318 nan 8.290 nan 0.000 0.545 552 I N 1.169 121.627 120.570 -0.187 0.000 2.233 552 I HA -0.090 4.066 4.170 -0.023 0.000 0.243 552 I C 2.486 178.531 176.117 -0.119 0.000 1.093 552 I CA 1.220 62.308 61.300 -0.353 0.000 1.380 552 I CB -1.163 36.331 38.000 -0.843 0.000 1.067 552 I HN 0.385 nan 8.210 nan 0.000 0.413 553 E N 1.221 121.361 120.200 -0.101 0.000 2.118 553 E HA -0.194 4.141 4.350 -0.023 0.000 0.195 553 E C 2.313 178.944 176.600 0.051 0.000 0.992 553 E CA 1.489 57.876 56.400 -0.023 0.000 0.804 553 E CB -0.268 29.414 29.700 -0.030 0.000 0.741 553 E HN 0.456 nan 8.360 nan 0.000 0.458 554 G N 0.426 109.266 108.800 0.066 0.000 2.440 554 G HA2 -0.306 3.640 3.960 -0.023 0.000 0.218 554 G HA3 -0.306 3.640 3.960 -0.023 0.000 0.218 554 G C 1.216 176.213 174.900 0.163 0.000 1.154 554 G CA 0.735 45.893 45.100 0.096 0.000 0.767 554 G HN 0.526 nan 8.290 nan 0.000 0.552 555 W N 1.089 122.433 121.300 0.073 0.000 2.381 555 W HA 0.064 4.709 4.660 -0.026 0.000 0.301 555 W C 2.354 178.970 176.519 0.162 0.000 1.205 555 W CA 1.035 58.475 57.345 0.159 0.000 1.285 555 W CB -0.207 29.432 29.460 0.298 0.000 1.133 555 W HN 0.118 nan 8.180 nan 0.000 0.521 556 L N 0.874 122.317 121.223 0.366 0.000 2.042 556 L HA -0.269 4.057 4.340 -0.023 0.000 0.210 556 L C 1.758 178.706 176.870 0.129 0.000 1.076 556 L CA 1.360 56.365 54.840 0.275 0.000 0.749 556 L CB -0.986 41.194 42.059 0.201 0.000 0.893 556 L HN -0.022 nan 8.230 nan 0.000 0.432 557 N N -0.511 118.230 118.700 0.068 0.000 2.515 557 N HA -0.071 4.655 4.740 -0.023 0.000 0.191 557 N C 1.566 177.049 175.510 -0.046 0.000 1.182 557 N CA 0.978 54.041 53.050 0.023 0.000 0.879 557 N CB 0.092 38.594 38.487 0.025 0.000 0.984 557 N HN 0.364 nan 8.380 nan 0.000 0.453 558 S N -1.892 113.730 115.700 -0.131 0.000 2.523 558 S HA 0.177 4.633 4.470 -0.023 0.000 0.217 558 S C 0.498 174.942 174.600 -0.260 0.000 0.996 558 S CA -0.419 57.671 58.200 -0.183 0.000 0.921 558 S CB 0.343 63.418 63.200 -0.207 0.000 0.829 558 S HN -0.160 nan 8.310 nan 0.000 0.495 559 V N 3.049 122.783 119.914 -0.301 0.000 2.439 559 V HA 0.369 4.475 4.120 -0.023 0.000 0.282 559 V C -0.266 175.676 176.094 -0.252 0.000 1.039 559 V CA -0.646 61.462 62.300 -0.319 0.000 0.913 559 V CB 1.354 32.956 31.823 -0.368 0.000 0.983 559 V HN 0.364 nan 8.190 nan 0.000 0.460 560 D N 3.495 123.761 120.400 -0.224 0.000 2.558 560 D HA 0.044 4.670 4.640 -0.023 0.000 0.221 560 D C 1.265 177.417 176.300 -0.247 0.000 1.143 560 D CA -0.326 53.561 54.000 -0.187 0.000 1.010 560 D CB 0.403 41.124 40.800 -0.133 0.000 1.068 560 D HN 0.674 nan 8.370 nan 0.000 0.511 561 D N 1.884 122.071 120.400 -0.356 0.000 2.218 561 D HA -0.246 4.380 4.640 -0.023 0.000 0.204 561 D C 1.166 177.360 176.300 -0.177 0.000 0.976 561 D CA 0.849 54.583 54.000 -0.443 0.000 0.853 561 D CB -0.031 40.299 40.800 -0.782 0.000 0.939 561 D HN 0.502 nan 8.370 nan 0.000 0.481 562 Q N 0.427 120.155 119.800 -0.121 0.000 2.224 562 Q HA -0.070 4.256 4.340 -0.023 0.000 0.203 562 Q C 1.827 177.792 176.000 -0.057 0.000 0.970 562 Q CA 1.443 57.213 55.803 -0.054 0.000 0.865 562 Q CB -0.040 28.673 28.738 -0.042 0.000 0.922 562 Q HN 0.433 nan 8.270 nan 0.000 0.445 563 S N -0.226 115.420 115.700 -0.091 0.000 2.660 563 S HA 0.271 4.727 4.470 -0.023 0.000 0.227 563 S C 0.524 175.051 174.600 -0.123 0.000 0.948 563 S CA -0.373 57.774 58.200 -0.089 0.000 0.948 563 S CB -0.417 62.731 63.200 -0.086 0.000 0.779 563 S HN 0.401 nan 8.310 nan 0.000 0.487 564 L N 0.000 121.131 121.223 -0.154 0.000 2.949 564 L HA 0.000 4.326 4.340 -0.023 0.000 0.249 564 L CA 0.000 54.674 54.840 -0.277 0.000 0.813 564 L CB 0.000 41.909 42.059 -0.250 0.000 0.961 564 L HN 0.000 nan 8.230 nan 0.000 0.502