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 3odg_1_A DATA FIRST_RESID 13 DATA SEQUENCE DFNELPFQAV KYIQKIKPGF KPQIAFILGS GLGDLVDQIT NDTTISYADI DATA SEQUENCE PGFPVSSVHG HAGELVLGDL CGVPVMCMKG RGHFYEGKGM SIMTNPVRTF DATA SEQUENCE KLMGCEFLFC TNAAGSLRPE VLPGSVVMLK DHINTMPGTP LVGPNDDRFG DATA SEQUENCE PRFFSLANAY DKDLRADMAK IAQQLDIPLT EGVFVSYPGP CFETPAEIRM DATA SEQUENCE MQIIGGDVVG MSVVPEVLSA AHCGLKVIAL TAITNLAEGL SDVVLSHEQT DATA SEQUENCE LKFAKVASVN FTKLIEAFLK SKA 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.388 176.300 0.146 0.000 2.045 13 D CA 0.000 54.068 54.000 0.114 0.000 0.868 13 D CB 0.000 40.848 40.800 0.080 0.000 0.688 14 F N 2.213 122.175 119.950 0.020 0.000 2.161 14 F HA -0.017 4.513 4.527 0.006 0.000 0.300 14 F C 1.369 177.180 175.800 0.019 0.000 1.089 14 F CA 1.786 59.787 58.000 0.002 0.000 1.282 14 F CB -0.314 38.674 39.000 -0.020 0.000 1.010 14 F HN -0.045 nan 8.300 nan 0.000 0.485 15 N N -0.367 118.491 118.700 0.263 0.000 2.396 15 N HA -0.133 4.610 4.740 0.005 0.000 0.180 15 N C 1.160 176.806 175.510 0.227 0.000 1.028 15 N CA 0.749 53.936 53.050 0.229 0.000 0.893 15 N CB -0.019 38.644 38.487 0.292 0.000 0.967 15 N HN 0.290 nan 8.380 nan 0.000 0.440 16 E N 0.782 121.098 120.200 0.194 0.000 2.442 16 E HA 0.024 4.377 4.350 0.005 0.000 0.195 16 E C 1.914 178.646 176.600 0.220 0.000 1.030 16 E CA 0.064 56.642 56.400 0.296 0.000 0.869 16 E CB 0.020 29.825 29.700 0.175 0.000 0.857 16 E HN 0.438 nan 8.360 nan 0.000 0.505 17 L N 0.989 122.213 121.223 0.001 0.000 2.042 17 L HA -0.161 4.182 4.340 0.005 0.000 0.210 17 L C -0.531 176.299 176.870 -0.067 0.000 1.076 17 L CA 1.477 56.270 54.840 -0.078 0.000 0.749 17 L CB -1.673 40.239 42.059 -0.245 0.000 0.893 17 L HN 0.105 nan 8.230 nan 0.000 0.432 18 P HA -0.155 nan 4.420 nan 0.000 0.218 18 P C 1.431 178.645 177.300 -0.144 0.000 1.149 18 P CA 1.385 64.364 63.100 -0.201 0.000 0.817 18 P CB -0.025 31.446 31.700 -0.382 0.000 0.785 19 F N -0.201 119.812 119.950 0.105 0.000 2.186 19 F HA -0.130 4.400 4.527 0.005 0.000 0.299 19 F C 2.440 178.278 175.800 0.064 0.000 1.090 19 F CA 1.408 59.462 58.000 0.090 0.000 1.307 19 F CB -1.263 37.783 39.000 0.077 0.000 1.019 19 F HN -0.045 nan 8.300 nan 0.000 0.489 20 Q N -0.113 119.813 119.800 0.210 0.000 2.172 20 Q HA -0.077 4.266 4.340 0.005 0.000 0.200 20 Q C 2.513 178.579 176.000 0.110 0.000 0.964 20 Q CA 1.138 57.023 55.803 0.136 0.000 0.855 20 Q CB -0.412 28.378 28.738 0.087 0.000 0.918 20 Q HN 0.423 nan 8.270 nan 0.000 0.444 21 A N 0.509 123.370 122.820 0.069 0.000 1.877 21 A HA -0.145 4.178 4.320 0.005 0.000 0.216 21 A C 2.343 179.985 177.584 0.098 0.000 1.186 21 A CA 1.351 53.419 52.037 0.051 0.000 0.620 21 A CB -0.774 18.259 19.000 0.056 0.000 0.822 21 A HN 0.202 nan 8.150 nan 0.000 0.443 22 V N 0.505 120.472 119.914 0.089 0.000 2.287 22 V HA -0.288 3.835 4.120 0.005 0.000 0.248 22 V C 2.504 178.664 176.094 0.110 0.000 1.053 22 V CA 2.310 64.668 62.300 0.097 0.000 1.027 22 V CB -0.668 31.207 31.823 0.087 0.000 0.646 22 V HN 0.497 nan 8.190 nan 0.000 0.447 23 K N -1.012 119.465 120.400 0.128 0.000 2.097 23 K HA -0.215 4.108 4.320 0.005 0.000 0.206 23 K C 2.167 178.826 176.600 0.097 0.000 1.049 23 K CA 1.934 58.286 56.287 0.108 0.000 0.933 23 K CB -0.380 32.189 32.500 0.116 0.000 0.717 23 K HN 0.599 nan 8.250 nan 0.000 0.442 24 Y N 1.645 121.951 120.300 0.010 0.000 2.163 24 Y HA -0.148 4.405 4.550 0.005 0.000 0.288 24 Y C 2.024 177.913 175.900 -0.019 0.000 1.136 24 Y CA 1.270 59.362 58.100 -0.013 0.000 1.147 24 Y CB -0.217 38.221 38.460 -0.036 0.000 0.987 24 Y HN -0.094 nan 8.280 nan 0.000 0.509 25 I N 0.194 120.817 120.570 0.089 0.000 2.226 25 I HA -0.356 3.817 4.170 0.005 0.000 0.245 25 I C 2.312 178.412 176.117 -0.028 0.000 1.100 25 I CA 1.655 62.963 61.300 0.014 0.000 1.374 25 I CB -0.482 37.566 38.000 0.080 0.000 1.057 25 I HN 0.327 nan 8.210 nan 0.000 0.413 26 Q N 0.422 120.227 119.800 0.008 0.000 2.167 26 Q HA -0.236 4.107 4.340 0.005 0.000 0.202 26 Q C 2.221 178.199 176.000 -0.038 0.000 0.970 26 Q CA 1.295 57.107 55.803 0.015 0.000 0.855 26 Q CB -0.099 28.661 28.738 0.037 0.000 0.911 26 Q HN 0.404 nan 8.270 nan 0.000 0.438 27 K N 0.485 120.825 120.400 -0.099 0.000 2.103 27 K HA -0.101 4.222 4.320 0.005 0.000 0.204 27 K C 1.791 178.285 176.600 -0.177 0.000 1.052 27 K CA 0.739 56.947 56.287 -0.132 0.000 0.945 27 K CB 0.217 32.621 32.500 -0.159 0.000 0.722 27 K HN 0.122 nan 8.250 nan 0.000 0.443 28 I N 0.949 121.359 120.570 -0.266 0.000 2.500 28 I HA -0.099 4.074 4.170 0.005 0.000 0.252 28 I C 1.049 177.083 176.117 -0.139 0.000 1.142 28 I CA 1.121 62.272 61.300 -0.249 0.000 1.451 28 I CB -0.227 37.572 38.000 -0.335 0.000 1.093 28 I HN 0.088 nan 8.210 nan 0.000 0.430 29 K N 1.686 122.030 120.400 -0.094 0.000 2.920 29 K HA 0.284 4.607 4.320 0.005 0.000 0.175 29 K C -2.571 174.047 176.600 0.030 0.000 1.099 29 K CA -1.696 54.564 56.287 -0.046 0.000 0.939 29 K CB 1.173 33.619 32.500 -0.090 0.000 1.148 29 K HN -0.132 nan 8.250 nan 0.000 0.613 30 P HA 0.060 nan 4.420 nan 0.000 0.264 30 P C 0.666 178.004 177.300 0.065 0.000 1.193 30 P CA 0.922 64.039 63.100 0.030 0.000 0.763 30 P CB 1.030 32.733 31.700 0.006 0.000 0.810 31 G N 2.201 111.044 108.800 0.072 0.000 2.254 31 G HA2 -0.267 3.696 3.960 0.005 0.000 0.225 31 G HA3 -0.267 3.696 3.960 0.005 0.000 0.225 31 G C -0.057 174.905 174.900 0.102 0.000 1.003 31 G CA -0.404 44.738 45.100 0.071 0.000 0.622 31 G HN 0.537 nan 8.290 nan 0.000 0.507 32 F N 2.912 122.861 119.950 -0.003 0.000 2.495 32 F HA 0.583 5.111 4.527 0.002 0.000 0.365 32 F C 0.606 176.412 175.800 0.009 0.000 1.090 32 F CA -0.084 57.917 58.000 0.002 0.000 1.235 32 F CB 0.659 39.660 39.000 0.001 0.000 1.119 32 F HN 0.016 nan 8.300 nan 0.000 0.562 33 K N 8.110 128.085 120.400 -0.709 0.000 2.592 33 K HA 0.289 4.612 4.320 0.005 0.000 0.212 33 K C -2.586 173.603 176.600 -0.684 0.000 1.013 33 K CA -1.778 54.213 56.287 -0.493 0.000 1.034 33 K CB 0.850 33.196 32.500 -0.257 0.000 1.292 33 K HN 0.360 nan 8.250 nan 0.000 0.521 34 P HA -0.027 nan 4.420 nan 0.000 0.271 34 P C -0.187 176.977 177.300 -0.227 0.000 1.216 34 P CA -0.010 62.842 63.100 -0.413 0.000 0.776 34 P CB 1.413 33.078 31.700 -0.058 0.000 0.881 35 Q N 2.068 121.756 119.800 -0.186 0.000 2.324 35 Q HA 0.182 4.525 4.340 0.005 0.000 0.207 35 Q C 0.141 175.978 176.000 -0.272 0.000 0.928 35 Q CA 0.558 56.259 55.803 -0.171 0.000 0.890 35 Q CB 0.351 29.014 28.738 -0.126 0.000 1.001 35 Q HN 0.477 nan 8.270 nan 0.000 0.517 36 I N 0.936 121.345 120.570 -0.268 0.000 2.582 36 I HA 0.483 4.656 4.170 0.005 0.000 0.292 36 I C -0.983 174.950 176.117 -0.306 0.000 1.066 36 I CA -1.087 59.917 61.300 -0.493 0.000 1.053 36 I CB 2.125 39.818 38.000 -0.512 0.000 1.241 36 I HN 0.026 nan 8.210 nan 0.000 0.421 37 A N 5.597 128.120 122.820 -0.496 0.000 2.303 37 A HA 0.854 5.177 4.320 0.005 0.000 0.317 37 A C -1.272 175.993 177.584 -0.531 0.000 1.149 37 A CA -0.151 51.512 52.037 -0.624 0.000 0.822 37 A CB 0.564 18.691 19.000 -1.454 0.000 1.131 37 A HN 0.516 nan 8.150 nan 0.000 0.493 38 F N 0.335 120.085 119.950 -0.332 0.000 2.563 38 F HA 0.588 5.117 4.527 0.003 0.000 0.316 38 F C -0.065 175.722 175.800 -0.022 0.000 1.076 38 F CA -0.377 57.552 58.000 -0.117 0.000 0.921 38 F CB 2.149 41.088 39.000 -0.101 0.000 1.209 38 F HN 0.340 nan 8.300 nan 0.000 0.462 39 I N 4.309 125.025 120.570 0.243 0.000 2.362 39 I HA 0.328 4.501 4.170 0.005 0.000 0.289 39 I C -1.026 175.220 176.117 0.216 0.000 0.994 39 I CA -0.465 60.989 61.300 0.257 0.000 1.158 39 I CB 1.304 39.435 38.000 0.219 0.000 1.315 39 I HN 0.299 nan 8.210 nan 0.000 0.451 40 L N 6.474 127.802 121.223 0.174 0.000 2.262 40 L HA 0.532 4.875 4.340 0.005 0.000 0.288 40 L C 0.823 177.747 176.870 0.091 0.000 1.035 40 L CA -0.280 54.608 54.840 0.080 0.000 0.820 40 L CB 1.060 43.131 42.059 0.019 0.000 1.204 40 L HN 0.704 nan 8.230 nan 0.000 0.424 41 G N 1.732 110.582 108.800 0.083 0.000 2.574 41 G HA2 0.266 4.229 3.960 0.005 0.000 0.248 41 G HA3 0.266 4.229 3.960 0.005 0.000 0.248 41 G C -0.267 174.693 174.900 0.099 0.000 1.422 41 G CA -0.485 44.693 45.100 0.130 0.000 1.051 41 G HN 0.481 nan 8.290 nan 0.000 0.560 42 S N -0.626 115.162 115.700 0.148 0.000 2.537 42 S HA 0.394 4.867 4.470 0.005 0.000 0.286 42 S C 1.341 175.979 174.600 0.063 0.000 1.299 42 S CA 1.014 59.285 58.200 0.118 0.000 1.067 42 S CB 0.656 63.948 63.200 0.154 0.000 0.864 42 S HN 1.898 nan 8.310 nan 0.000 0.494 43 G N 2.244 111.059 108.800 0.024 0.000 2.268 43 G HA2 -0.223 3.740 3.960 0.005 0.000 0.240 43 G HA3 -0.223 3.740 3.960 0.005 0.000 0.240 43 G C 0.494 175.361 174.900 -0.055 0.000 1.010 43 G CA 0.210 45.311 45.100 0.001 0.000 0.618 43 G HN 0.606 nan 8.290 nan 0.000 0.516 44 L N 1.346 122.511 121.223 -0.097 0.000 2.693 44 L HA 0.335 4.678 4.340 0.005 0.000 0.235 44 L C 2.660 179.453 176.870 -0.129 0.000 1.127 44 L CA 0.671 55.403 54.840 -0.180 0.000 0.914 44 L CB 0.058 41.904 42.059 -0.356 0.000 1.193 44 L HN 0.296 nan 8.230 nan 0.000 0.502 45 G N 0.120 108.881 108.800 -0.065 0.000 2.469 45 G HA2 -0.287 3.676 3.960 0.005 0.000 0.220 45 G HA3 -0.287 3.676 3.960 0.005 0.000 0.220 45 G C 1.017 175.876 174.900 -0.070 0.000 1.136 45 G CA 0.885 45.957 45.100 -0.048 0.000 0.759 45 G HN 0.273 nan 8.290 nan 0.000 0.562 46 D N -0.278 120.079 120.400 -0.072 0.000 2.310 46 D HA -0.030 4.613 4.640 0.005 0.000 0.212 46 D C 2.263 178.506 176.300 -0.094 0.000 0.965 46 D CA 0.054 54.012 54.000 -0.070 0.000 0.879 46 D CB -0.116 40.650 40.800 -0.055 0.000 0.921 46 D HN 0.239 nan 8.370 nan 0.000 0.510 47 L N 0.773 121.916 121.223 -0.133 0.000 2.187 47 L HA -0.166 4.177 4.340 0.005 0.000 0.213 47 L C 2.221 178.991 176.870 -0.167 0.000 1.100 47 L CA 1.066 55.801 54.840 -0.175 0.000 0.765 47 L CB -0.334 41.561 42.059 -0.274 0.000 0.904 47 L HN 0.053 nan 8.230 nan 0.000 0.437 48 V N -4.256 115.575 119.914 -0.138 0.000 2.759 48 V HA -0.174 3.949 4.120 0.005 0.000 0.256 48 V C 1.896 177.935 176.094 -0.091 0.000 1.080 48 V CA 1.732 63.964 62.300 -0.115 0.000 1.101 48 V CB -1.012 30.760 31.823 -0.085 0.000 0.698 48 V HN 0.339 nan 8.190 nan 0.000 0.477 49 D N 0.478 120.830 120.400 -0.081 0.000 2.264 49 D HA -0.111 4.532 4.640 0.005 0.000 0.208 49 D C 2.253 178.516 176.300 -0.062 0.000 0.966 49 D CA 1.274 55.236 54.000 -0.063 0.000 0.864 49 D CB -0.192 40.576 40.800 -0.054 0.000 0.933 49 D HN 0.613 nan 8.370 nan 0.000 0.499 50 Q N -0.219 119.535 119.800 -0.076 0.000 2.425 50 Q HA 0.138 4.481 4.340 0.005 0.000 0.204 50 Q C 0.560 176.521 176.000 -0.064 0.000 0.933 50 Q CA 0.010 55.773 55.803 -0.067 0.000 0.939 50 Q CB 0.945 29.637 28.738 -0.076 0.000 1.044 50 Q HN 0.332 nan 8.270 nan 0.000 0.513 51 I N 2.473 122.997 120.570 -0.076 0.000 2.556 51 I HA -0.018 4.155 4.170 0.005 0.000 0.284 51 I C 0.853 176.940 176.117 -0.050 0.000 1.114 51 I CA 0.092 61.353 61.300 -0.065 0.000 1.418 51 I CB 0.805 38.757 38.000 -0.080 0.000 1.394 51 I HN 0.033 nan 8.210 nan 0.000 0.552 52 T N 1.649 116.184 114.554 -0.033 0.000 2.948 52 T HA 0.239 4.592 4.350 0.005 0.000 0.285 52 T C 0.511 175.191 174.700 -0.033 0.000 1.019 52 T CA -0.836 61.247 62.100 -0.028 0.000 1.013 52 T CB 1.346 70.206 68.868 -0.013 0.000 1.117 52 T HN 0.825 nan 8.240 nan 0.000 0.533 53 N N 1.528 120.208 118.700 -0.034 0.000 2.714 53 N HA -0.184 4.559 4.740 0.005 0.000 0.252 53 N C -0.834 174.619 175.510 -0.095 0.000 1.014 53 N CA 0.509 53.533 53.050 -0.044 0.000 0.735 53 N CB -0.941 37.539 38.487 -0.011 0.000 0.924 53 N HN 0.866 nan 8.380 nan 0.000 0.540 54 D N -0.273 120.068 120.400 -0.099 0.000 2.225 54 D HA 0.333 4.976 4.640 0.005 0.000 0.249 54 D C -0.276 175.939 176.300 -0.142 0.000 1.052 54 D CA 0.080 53.998 54.000 -0.137 0.000 0.909 54 D CB 1.588 42.327 40.800 -0.102 0.000 1.186 54 D HN 0.052 nan 8.370 nan 0.000 0.431 55 T N 0.765 115.209 114.554 -0.182 0.000 2.861 55 T HA 0.483 4.836 4.350 0.005 0.000 0.287 55 T C -0.511 174.120 174.700 -0.116 0.000 1.003 55 T CA -0.562 61.450 62.100 -0.146 0.000 0.977 55 T CB 1.652 70.413 68.868 -0.178 0.000 0.996 55 T HN 0.356 nan 8.240 nan 0.000 0.448 56 T N 3.440 117.947 114.554 -0.077 0.000 2.807 56 T HA 0.646 4.999 4.350 0.005 0.000 0.279 56 T C -0.381 174.301 174.700 -0.030 0.000 0.993 56 T CA -0.508 61.559 62.100 -0.054 0.000 0.970 56 T CB 0.504 69.340 68.868 -0.054 0.000 0.950 56 T HN 0.426 nan 8.240 nan 0.000 0.441 57 I N 2.030 122.595 120.570 -0.009 0.000 2.436 57 I HA 0.372 4.545 4.170 0.005 0.000 0.289 57 I C 0.476 176.603 176.117 0.018 0.000 1.010 57 I CA -0.910 60.407 61.300 0.028 0.000 1.098 57 I CB 2.010 40.049 38.000 0.065 0.000 1.266 57 I HN 0.515 nan 8.210 nan 0.000 0.434 58 S N 4.294 120.000 115.700 0.011 0.000 2.549 58 S HA 0.114 4.587 4.470 0.005 0.000 0.283 58 S C 1.069 175.723 174.600 0.088 0.000 1.320 58 S CA -0.033 58.164 58.200 -0.005 0.000 1.058 58 S CB 0.365 63.562 63.200 -0.005 0.000 0.882 58 S HN 0.436 nan 8.310 nan 0.000 0.498 59 Y N 3.443 123.733 120.300 -0.017 0.000 2.256 59 Y HA -0.117 4.435 4.550 0.004 0.000 0.288 59 Y C 2.633 178.518 175.900 -0.026 0.000 1.155 59 Y CA 0.838 58.938 58.100 0.001 0.000 1.203 59 Y CB -1.553 36.980 38.460 0.121 0.000 0.980 59 Y HN 0.850 nan 8.280 nan 0.000 0.530 60 A N -0.056 122.847 122.820 0.139 0.000 2.032 60 A HA -0.196 4.127 4.320 0.005 0.000 0.221 60 A C 1.728 179.289 177.584 -0.038 0.000 1.165 60 A CA 2.108 54.175 52.037 0.049 0.000 0.645 60 A CB -0.500 18.521 19.000 0.035 0.000 0.807 60 A HN 0.360 nan 8.150 nan 0.000 0.453 61 D N -0.976 119.369 120.400 -0.091 0.000 2.349 61 D HA 0.196 4.839 4.640 0.005 0.000 0.214 61 D C 0.066 176.026 176.300 -0.566 0.000 1.063 61 D CA 0.260 54.107 54.000 -0.255 0.000 0.847 61 D CB 0.220 40.927 40.800 -0.154 0.000 0.933 61 D HN 0.457 nan 8.370 nan 0.000 0.513 62 I N 2.129 122.466 120.570 -0.389 0.000 2.330 62 I HA 0.222 4.395 4.170 0.005 0.000 0.289 62 I C -2.389 173.584 176.117 -0.240 0.000 1.001 62 I CA -2.229 58.782 61.300 -0.483 0.000 1.193 62 I CB 1.652 39.248 38.000 -0.675 0.000 1.345 62 I HN -0.442 nan 8.210 nan 0.000 0.461 63 P HA 0.029 nan 4.420 nan 0.000 0.261 63 P C 0.947 178.245 177.300 -0.002 0.000 1.183 63 P CA 0.851 63.897 63.100 -0.089 0.000 0.761 63 P CB 0.589 32.245 31.700 -0.073 0.000 0.785 64 G N 1.683 110.460 108.800 -0.038 0.000 2.199 64 G HA2 -0.260 3.703 3.960 0.005 0.000 0.254 64 G HA3 -0.260 3.703 3.960 0.005 0.000 0.254 64 G C 0.040 174.865 174.900 -0.126 0.000 0.982 64 G CA -0.537 44.484 45.100 -0.131 0.000 0.632 64 G HN 0.376 nan 8.290 nan 0.000 0.529 65 F N 2.705 122.489 119.950 -0.277 0.000 2.382 65 F HA 0.544 5.073 4.527 0.005 0.000 0.331 65 F C -1.298 174.356 175.800 -0.244 0.000 1.121 65 F CA -2.241 55.536 58.000 -0.371 0.000 1.183 65 F CB 0.779 39.473 39.000 -0.511 0.000 1.207 65 F HN -0.116 nan 8.300 nan 0.000 0.555 66 P HA 0.212 nan 4.420 nan 0.000 0.276 66 P C -1.110 176.279 177.300 0.149 0.000 1.230 66 P CA -0.110 62.977 63.100 -0.022 0.000 0.776 66 P CB 1.106 32.777 31.700 -0.050 0.000 0.888 67 V N 2.278 122.261 119.914 0.116 0.000 2.407 67 V HA 0.234 4.357 4.120 0.005 0.000 0.291 67 V C 0.794 176.958 176.094 0.117 0.000 1.018 67 V CA -0.621 61.765 62.300 0.144 0.000 0.842 67 V CB 1.312 33.198 31.823 0.105 0.000 0.996 67 V HN 0.697 nan 8.190 nan 0.000 0.426 68 S N 3.332 119.116 115.700 0.140 0.000 2.573 68 S HA 0.066 4.539 4.470 0.005 0.000 0.277 68 S C 1.408 176.072 174.600 0.107 0.000 1.346 68 S CA 0.401 58.678 58.200 0.127 0.000 1.034 68 S CB 1.204 64.497 63.200 0.155 0.000 0.879 68 S HN 0.792 nan 8.310 nan 0.000 0.528 69 S N 1.644 117.401 115.700 0.095 0.000 2.527 69 S HA 0.145 4.618 4.470 0.005 0.000 0.222 69 S C 0.096 174.755 174.600 0.099 0.000 0.985 69 S CA -0.148 58.098 58.200 0.078 0.000 0.921 69 S CB -0.059 63.174 63.200 0.056 0.000 0.772 69 S HN 0.562 nan 8.310 nan 0.000 0.529 70 V N 3.282 123.274 119.914 0.131 0.000 2.408 70 V HA 0.173 4.296 4.120 0.005 0.000 0.267 70 V C 0.392 176.592 176.094 0.178 0.000 1.047 70 V CA -0.698 61.705 62.300 0.171 0.000 0.937 70 V CB 0.311 32.273 31.823 0.230 0.000 0.999 70 V HN 0.446 nan 8.190 nan 0.000 0.472 71 H N 4.459 123.548 119.070 0.030 0.000 3.125 71 H HA 0.125 4.684 4.556 0.005 0.000 0.310 71 H C 1.350 176.596 175.328 -0.136 0.000 0.980 71 H CA 1.130 57.160 56.048 -0.029 0.000 1.422 71 H CB 0.412 30.158 29.762 -0.026 0.000 1.432 71 H HN 1.029 nan 8.280 nan 0.000 0.577 72 G N 4.738 113.317 108.800 -0.368 0.000 2.176 72 G HA2 -0.244 3.719 3.960 0.005 0.000 0.253 72 G HA3 -0.244 3.719 3.960 0.005 0.000 0.253 72 G C 0.338 174.960 174.900 -0.464 0.000 0.979 72 G CA 0.293 45.091 45.100 -0.503 0.000 0.641 72 G HN 0.796 nan 8.290 nan 0.000 0.530 73 H N 0.133 119.187 119.070 -0.027 0.000 2.467 73 H HA 0.618 5.177 4.556 0.005 0.000 0.275 73 H C 1.208 176.542 175.328 0.010 0.000 1.131 73 H CA 0.214 56.261 56.048 -0.002 0.000 0.989 73 H CB 0.229 30.006 29.762 0.024 0.000 1.696 73 H HN 0.691 nan 8.280 nan 0.000 0.574 74 A N 0.640 123.496 122.820 0.061 0.000 2.371 74 A HA 0.531 4.854 4.320 0.005 0.000 0.257 74 A C 1.157 178.695 177.584 -0.076 0.000 1.089 74 A CA 0.260 52.322 52.037 0.042 0.000 0.794 74 A CB 0.334 19.355 19.000 0.035 0.000 1.029 74 A HN 0.409 nan 8.150 nan 0.000 0.488 75 G N 0.213 108.887 108.800 -0.210 0.000 2.543 75 G HA2 0.564 4.527 3.960 0.005 0.000 0.290 75 G HA3 0.564 4.527 3.960 0.005 0.000 0.290 75 G C -0.367 173.839 174.900 -1.156 0.000 1.310 75 G CA -0.138 44.550 45.100 -0.687 0.000 1.025 75 G HN 0.979 nan 8.290 nan 0.000 0.502 76 E N -1.475 118.056 120.200 -1.114 0.000 2.366 76 E HA 0.470 4.823 4.350 0.005 0.000 0.278 76 E C -1.847 174.659 176.600 -0.156 0.000 0.923 76 E CA -0.989 55.075 56.400 -0.560 0.000 0.761 76 E CB 2.104 31.662 29.700 -0.237 0.000 1.231 76 E HN 0.346 nan 8.360 nan 0.000 0.443 77 L N 2.417 123.725 121.223 0.141 0.000 2.275 77 L HA 0.424 4.767 4.340 0.005 0.000 0.288 77 L C -1.354 175.566 176.870 0.082 0.000 1.046 77 L CA -0.548 54.439 54.840 0.245 0.000 0.805 77 L CB 1.571 43.746 42.059 0.194 0.000 1.193 77 L HN 0.540 nan 8.230 nan 0.000 0.426 78 V N 6.654 126.611 119.914 0.072 0.000 2.409 78 V HA 0.470 4.593 4.120 0.005 0.000 0.291 78 V C -0.281 175.796 176.094 -0.029 0.000 1.020 78 V CA -0.529 61.765 62.300 -0.011 0.000 0.848 78 V CB 1.456 33.259 31.823 -0.033 0.000 0.990 78 V HN 0.569 nan 8.190 nan 0.000 0.430 79 L N 4.710 125.848 121.223 -0.142 0.000 2.322 79 L HA 1.010 5.353 4.340 0.005 0.000 0.281 79 L C 0.623 177.204 176.870 -0.482 0.000 1.014 79 L CA 0.282 54.923 54.840 -0.331 0.000 0.815 79 L CB 1.758 43.504 42.059 -0.521 0.000 1.247 79 L HN 0.892 nan 8.230 nan 0.000 0.421 80 G N 1.343 109.921 108.800 -0.370 0.000 2.335 80 G HA2 0.220 4.183 3.960 0.005 0.000 0.291 80 G HA3 0.220 4.183 3.960 0.005 0.000 0.291 80 G C -2.162 172.821 174.900 0.138 0.000 1.261 80 G CA -0.698 44.294 45.100 -0.179 0.000 0.871 80 G HN 0.345 nan 8.290 nan 0.000 0.491 81 D N 0.427 120.883 120.400 0.093 0.000 2.256 81 D HA 0.540 5.183 4.640 0.005 0.000 0.240 81 D C -1.039 175.285 176.300 0.039 0.000 1.062 81 D CA -0.170 53.893 54.000 0.105 0.000 0.832 81 D CB 2.653 43.509 40.800 0.093 0.000 1.135 81 D HN 0.284 nan 8.370 nan 0.000 0.484 82 L N 2.637 123.882 121.223 0.037 0.000 2.372 82 L HA 0.250 4.593 4.340 0.005 0.000 0.273 82 L C -0.261 176.623 176.870 0.023 0.000 0.989 82 L CA -0.493 54.344 54.840 -0.004 0.000 0.841 82 L CB 0.835 42.855 42.059 -0.065 0.000 1.225 82 L HN 0.691 nan 8.230 nan 0.000 0.414 83 C N 4.262 123.573 119.300 0.018 0.000 4.268 83 C HA -0.027 4.436 4.460 0.005 0.000 0.299 83 C C 1.574 176.589 174.990 0.041 0.000 1.429 83 C CA 0.900 59.938 59.018 0.033 0.000 2.018 83 C CB -2.666 25.104 27.740 0.050 0.000 1.277 83 C HN 1.708 nan 8.230 nan 0.000 0.767 84 G N -2.237 106.585 108.800 0.036 0.000 2.176 84 G HA2 -0.112 3.851 3.960 0.005 0.000 0.253 84 G HA3 -0.112 3.851 3.960 0.005 0.000 0.253 84 G C -0.130 174.792 174.900 0.037 0.000 0.979 84 G CA 0.247 45.367 45.100 0.034 0.000 0.641 84 G HN 1.365 nan 8.290 nan 0.000 0.530 85 V N 1.573 121.519 119.914 0.052 0.000 2.448 85 V HA 0.538 4.661 4.120 0.005 0.000 0.295 85 V C -2.154 173.984 176.094 0.074 0.000 1.025 85 V CA -1.910 60.422 62.300 0.053 0.000 0.859 85 V CB 2.186 34.056 31.823 0.078 0.000 0.988 85 V HN 0.073 nan 8.190 nan 0.000 0.431 86 P HA 0.262 nan 4.420 nan 0.000 0.276 86 P C -0.733 176.641 177.300 0.124 0.000 1.253 86 P CA 0.121 63.275 63.100 0.090 0.000 0.766 86 P CB 0.836 32.413 31.700 -0.204 0.000 0.845 87 V N 1.375 121.479 119.914 0.316 0.000 3.001 87 V HA 0.815 4.938 4.120 0.005 0.000 0.314 87 V C -0.515 175.785 176.094 0.344 0.000 1.099 87 V CA -1.359 61.097 62.300 0.260 0.000 0.989 87 V CB 2.169 34.122 31.823 0.216 0.000 1.040 87 V HN 0.473 nan 8.190 nan 0.000 0.434 88 M N 2.314 122.070 119.600 0.260 0.000 2.197 88 M HA 0.756 5.239 4.480 0.005 0.000 0.301 88 M C -1.526 174.914 176.300 0.234 0.000 0.987 88 M CA -0.162 55.299 55.300 0.269 0.000 0.921 88 M CB 1.522 34.333 32.600 0.352 0.000 1.569 88 M HN 0.588 nan 8.290 nan 0.000 0.431 89 C N 5.008 124.442 119.300 0.223 0.000 2.301 89 C HA 0.551 5.014 4.460 0.005 0.000 0.323 89 C C 0.264 175.435 174.990 0.302 0.000 1.265 89 C CA -0.674 58.476 59.018 0.219 0.000 1.503 89 C CB 0.937 28.711 27.740 0.057 0.000 2.195 89 C HN 0.978 nan 8.230 nan 0.000 0.477 90 M N 3.359 123.212 119.600 0.422 0.000 2.220 90 M HA 0.144 4.627 4.480 0.005 0.000 0.343 90 M C 0.435 176.941 176.300 0.344 0.000 1.470 90 M CA 0.389 55.997 55.300 0.514 0.000 1.161 90 M CB 0.310 33.251 32.600 0.569 0.000 1.737 90 M HN 0.582 nan 8.290 nan 0.000 0.464 91 K N 3.695 124.238 120.400 0.237 0.000 2.206 91 K HA 0.452 4.775 4.320 0.005 0.000 0.268 91 K C -0.254 176.402 176.600 0.094 0.000 1.111 91 K CA 0.036 56.381 56.287 0.097 0.000 0.955 91 K CB 0.202 32.698 32.500 -0.006 0.000 1.406 91 K HN 0.907 nan 8.250 nan 0.000 0.427 92 G N 3.004 111.917 108.800 0.188 0.000 2.640 92 G HA2 -0.128 3.835 3.960 0.005 0.000 0.686 92 G HA3 -0.128 3.835 3.960 0.005 0.000 0.686 92 G C -1.271 173.825 174.900 0.326 0.000 1.229 92 G CA -0.872 44.370 45.100 0.236 0.000 0.796 92 G HN 0.720 nan 8.290 nan 0.000 0.654 93 R N 0.163 120.787 120.500 0.207 0.000 2.905 93 R HA 0.900 5.243 4.340 0.005 0.000 0.260 93 R C 0.425 176.704 176.300 -0.034 0.000 1.086 93 R CA -0.599 55.523 56.100 0.037 0.000 0.978 93 R CB 1.082 31.310 30.300 -0.119 0.000 1.215 93 R HN 1.488 nan 8.270 nan 0.000 0.480 94 G N -0.171 108.529 108.800 -0.167 0.000 2.412 94 G HA2 0.543 4.506 3.960 0.005 0.000 0.318 94 G HA3 0.543 4.506 3.960 0.005 0.000 0.318 94 G C -1.312 173.369 174.900 -0.365 0.000 1.146 94 G CA -0.526 44.482 45.100 -0.153 0.000 0.882 94 G HN 0.555 nan 8.290 nan 0.000 0.501 95 H N 0.160 119.055 119.070 -0.293 0.000 2.747 95 H HA 0.311 4.870 4.556 0.005 0.000 0.371 95 H C 0.340 175.449 175.328 -0.364 0.000 1.161 95 H CA -0.791 55.001 56.048 -0.425 0.000 1.167 95 H CB 1.984 31.081 29.762 -1.108 0.000 1.732 95 H HN 0.396 nan 8.280 nan 0.000 0.544 96 F N 1.905 121.755 119.950 -0.167 0.000 2.154 96 F HA -0.319 4.211 4.527 0.005 0.000 0.301 96 F C 1.689 177.443 175.800 -0.077 0.000 1.087 96 F CA 1.623 59.565 58.000 -0.097 0.000 1.274 96 F CB -0.253 38.727 39.000 -0.033 0.000 1.009 96 F HN 0.723 nan 8.300 nan 0.000 0.485 97 Y N -0.192 120.098 120.300 -0.017 0.000 2.574 97 Y HA 0.044 4.597 4.550 0.005 0.000 0.294 97 Y C 1.733 177.510 175.900 -0.204 0.000 1.142 97 Y CA 0.663 58.666 58.100 -0.162 0.000 1.314 97 Y CB -1.935 36.498 38.460 -0.047 0.000 0.991 97 Y HN 0.251 nan 8.280 nan 0.000 0.555 98 E N 0.701 120.788 120.200 -0.188 0.000 2.409 98 E HA 0.060 4.413 4.350 0.005 0.000 0.198 98 E C 1.661 178.181 176.600 -0.132 0.000 1.024 98 E CA 0.641 56.996 56.400 -0.075 0.000 0.861 98 E CB -0.308 29.339 29.700 -0.088 0.000 0.788 98 E HN 0.743 nan 8.360 nan 0.000 0.521 99 G N 1.583 110.215 108.800 -0.280 0.000 2.131 99 G HA2 -0.297 3.666 3.960 0.005 0.000 0.223 99 G HA3 -0.297 3.666 3.960 0.005 0.000 0.223 99 G C 0.628 175.409 174.900 -0.198 0.000 0.990 99 G CA 0.337 45.277 45.100 -0.267 0.000 0.671 99 G HN 0.226 nan 8.290 nan 0.000 0.521 100 K N 0.289 120.577 120.400 -0.186 0.000 2.397 100 K HA 0.480 4.803 4.320 0.005 0.000 0.202 100 K C 1.301 177.838 176.600 -0.105 0.000 1.022 100 K CA 0.359 56.579 56.287 -0.113 0.000 1.141 100 K CB 0.719 33.181 32.500 -0.064 0.000 0.857 100 K HN 1.468 nan 8.250 nan 0.000 0.514 101 G N 1.171 109.884 108.800 -0.146 0.000 2.710 101 G HA2 -0.241 3.722 3.960 0.005 0.000 0.668 101 G HA3 -0.241 3.722 3.960 0.005 0.000 0.668 101 G C 0.329 175.308 174.900 0.131 0.000 1.320 101 G CA -0.699 44.396 45.100 -0.008 0.000 0.860 101 G HN -0.056 nan 8.290 nan 0.000 0.538 102 M N 0.931 120.662 119.600 0.219 0.000 2.476 102 M HA 0.006 4.489 4.480 0.005 0.000 0.262 102 M C 2.576 178.910 176.300 0.056 0.000 1.079 102 M CA 1.934 57.342 55.300 0.180 0.000 1.104 102 M CB -0.963 31.687 32.600 0.083 0.000 1.409 102 M HN 1.065 nan 8.290 nan 0.000 0.467 103 S N -0.480 115.227 115.700 0.012 0.000 2.631 103 S HA 0.065 4.538 4.470 0.005 0.000 0.217 103 S C 1.601 176.234 174.600 0.054 0.000 0.958 103 S CA -0.187 58.020 58.200 0.012 0.000 0.920 103 S CB -0.925 62.240 63.200 -0.058 0.000 0.776 103 S HN 0.525 nan 8.310 nan 0.000 0.517 104 I N 0.261 120.833 120.570 0.004 0.000 2.567 104 I HA -0.039 4.134 4.170 0.005 0.000 0.257 104 I C 1.320 177.356 176.117 -0.136 0.000 1.184 104 I CA 1.199 62.476 61.300 -0.040 0.000 1.451 104 I CB 0.005 37.965 38.000 -0.067 0.000 1.089 104 I HN 0.315 nan 8.210 nan 0.000 0.441 105 M N -0.658 118.854 119.600 -0.146 0.000 2.356 105 M HA 0.098 4.581 4.480 0.005 0.000 0.262 105 M C 1.723 177.862 176.300 -0.269 0.000 1.097 105 M CA 0.404 55.560 55.300 -0.241 0.000 0.991 105 M CB -0.409 32.076 32.600 -0.192 0.000 1.450 105 M HN 0.075 nan 8.290 nan 0.000 0.495 106 T N 1.073 115.511 114.554 -0.192 0.000 2.770 106 T HA -0.042 4.311 4.350 0.005 0.000 0.263 106 T C 1.691 176.160 174.700 -0.385 0.000 1.039 106 T CA 1.231 63.204 62.100 -0.211 0.000 1.142 106 T CB 0.031 68.857 68.868 -0.070 0.000 0.868 106 T HN 0.323 nan 8.240 nan 0.000 0.435 107 N N 1.230 119.649 118.700 -0.468 0.000 2.142 107 N HA -0.028 4.715 4.740 0.005 0.000 0.186 107 N C -1.022 174.087 175.510 -0.667 0.000 1.023 107 N CA 1.130 53.814 53.050 -0.610 0.000 0.852 107 N CB -1.357 36.717 38.487 -0.688 0.000 0.998 107 N HN 0.318 nan 8.380 nan 0.000 0.424 108 P HA -0.059 nan 4.420 nan 0.000 0.215 108 P C 1.735 178.385 177.300 -1.084 0.000 1.153 108 P CA 0.701 63.018 63.100 -1.306 0.000 0.853 108 P CB 0.143 30.952 31.700 -1.485 0.000 0.788 109 V N -0.258 119.240 119.914 -0.695 0.000 2.427 109 V HA -0.214 3.909 4.120 0.005 0.000 0.248 109 V C 2.402 178.339 176.094 -0.262 0.000 1.051 109 V CA 1.747 63.825 62.300 -0.369 0.000 1.048 109 V CB -0.946 30.788 31.823 -0.149 0.000 0.666 109 V HN 0.068 nan 8.190 nan 0.000 0.456 110 R N -0.375 119.901 120.500 -0.374 0.000 2.115 110 R HA -0.113 4.230 4.340 0.005 0.000 0.230 110 R C 2.358 178.528 176.300 -0.216 0.000 1.111 110 R CA 1.769 57.658 56.100 -0.352 0.000 0.976 110 R CB -0.582 29.218 30.300 -0.832 0.000 0.870 110 R HN 0.511 nan 8.270 nan 0.000 0.445 111 T N 0.892 115.275 114.554 -0.285 0.000 2.746 111 T HA -0.111 4.242 4.350 0.005 0.000 0.267 111 T C 1.350 176.070 174.700 0.034 0.000 1.039 111 T CA 1.223 63.249 62.100 -0.123 0.000 1.142 111 T CB -0.241 68.608 68.868 -0.031 0.000 0.866 111 T HN 0.048 nan 8.240 nan 0.000 0.444 112 F N 1.860 121.823 119.950 0.022 0.000 2.095 112 F HA -0.019 4.512 4.527 0.006 0.000 0.298 112 F C 2.358 178.163 175.800 0.010 0.000 1.104 112 F CA 0.767 58.785 58.000 0.030 0.000 1.232 112 F CB -0.957 38.048 39.000 0.009 0.000 0.987 112 F HN 0.059 nan 8.300 nan 0.000 0.475 113 K N 0.912 121.428 120.400 0.195 0.000 2.002 113 K HA -0.127 4.196 4.320 0.005 0.000 0.209 113 K C 1.965 178.621 176.600 0.093 0.000 1.048 113 K CA 1.481 57.841 56.287 0.121 0.000 0.930 113 K CB -0.753 31.807 32.500 0.101 0.000 0.714 113 K HN 0.277 nan 8.250 nan 0.000 0.438 114 L N 0.060 121.330 121.223 0.078 0.000 2.201 114 L HA -0.080 4.263 4.340 0.005 0.000 0.212 114 L C 2.199 179.106 176.870 0.062 0.000 1.105 114 L CA 0.579 55.450 54.840 0.052 0.000 0.775 114 L CB -0.358 41.698 42.059 -0.006 0.000 0.913 114 L HN 0.260 nan 8.230 nan 0.000 0.440 115 M N -0.519 119.134 119.600 0.088 0.000 2.549 115 M HA 0.021 4.504 4.480 0.005 0.000 0.260 115 M C 1.574 177.904 176.300 0.051 0.000 1.076 115 M CA 1.143 56.497 55.300 0.091 0.000 1.090 115 M CB -0.946 31.745 32.600 0.151 0.000 1.418 115 M HN 0.462 nan 8.290 nan 0.000 0.486 116 G N -0.004 108.824 108.800 0.046 0.000 2.141 116 G HA2 -0.207 3.756 3.960 0.005 0.000 0.231 116 G HA3 -0.207 3.756 3.960 0.005 0.000 0.231 116 G C 0.200 175.094 174.900 -0.011 0.000 0.984 116 G CA -0.059 45.049 45.100 0.012 0.000 0.660 116 G HN 0.469 nan 8.290 nan 0.000 0.525 117 C N 0.930 120.229 119.300 -0.002 0.000 2.611 117 C HA 0.280 4.743 4.460 0.005 0.000 0.416 117 C C 1.925 176.883 174.990 -0.053 0.000 1.366 117 C CA 0.107 59.082 59.018 -0.072 0.000 1.761 117 C CB 1.036 28.709 27.740 -0.111 0.000 2.619 117 C HN 0.511 nan 8.230 nan 0.000 0.606 118 E N 0.708 120.854 120.200 -0.090 0.000 2.216 118 E HA 0.021 4.374 4.350 0.005 0.000 0.192 118 E C 0.163 176.880 176.600 0.195 0.000 0.988 118 E CA 0.959 57.390 56.400 0.051 0.000 0.834 118 E CB 0.286 30.061 29.700 0.124 0.000 0.772 118 E HN 0.777 nan 8.360 nan 0.000 0.479 119 F N -2.037 117.896 119.950 -0.029 0.000 2.817 119 F HA 0.434 4.963 4.527 0.004 0.000 0.317 119 F C -1.555 174.180 175.800 -0.109 0.000 1.168 119 F CA -1.578 56.394 58.000 -0.047 0.000 0.911 119 F CB 0.653 39.636 39.000 -0.029 0.000 1.337 119 F HN -0.276 nan 8.300 nan 0.000 0.464 120 L N 2.411 123.703 121.223 0.116 0.000 2.313 120 L HA 0.565 4.908 4.340 0.005 0.000 0.283 120 L C -1.713 175.199 176.870 0.071 0.000 1.013 120 L CA -0.698 54.099 54.840 -0.071 0.000 0.816 120 L CB 1.291 43.335 42.059 -0.025 0.000 1.236 120 L HN 0.710 nan 8.230 nan 0.000 0.419 121 F N 6.095 125.864 119.950 -0.302 0.000 2.313 121 F HA 0.385 4.915 4.527 0.004 0.000 0.369 121 F C -0.083 175.613 175.800 -0.174 0.000 1.109 121 F CA -0.678 57.145 58.000 -0.295 0.000 1.132 121 F CB 0.624 39.127 39.000 -0.827 0.000 1.291 121 F HN 0.665 nan 8.300 nan 0.000 0.496 122 C N 5.831 125.289 119.300 0.264 0.000 2.388 122 C HA 0.759 5.222 4.460 0.005 0.000 0.362 122 C C 0.158 175.369 174.990 0.368 0.000 1.266 122 C CA 0.016 59.178 59.018 0.240 0.000 2.028 122 C CB 0.003 27.814 27.740 0.118 0.000 2.440 122 C HN 0.918 nan 8.230 nan 0.000 0.547 123 T N 4.146 118.890 114.554 0.317 0.000 2.906 123 T HA 0.772 5.125 4.350 0.005 0.000 0.295 123 T C -0.944 173.895 174.700 0.232 0.000 1.061 123 T CA -0.612 61.696 62.100 0.347 0.000 1.000 123 T CB 1.729 70.708 68.868 0.184 0.000 1.103 123 T HN 0.987 nan 8.240 nan 0.000 0.486 124 N N 0.181 119.049 118.700 0.280 0.000 2.927 124 N HA 0.557 5.300 4.740 0.005 0.000 0.248 124 N C -1.755 173.936 175.510 0.301 0.000 1.443 124 N CA -0.962 52.234 53.050 0.242 0.000 0.870 124 N CB 1.538 40.132 38.487 0.179 0.000 1.444 124 N HN 1.024 nan 8.380 nan 0.000 0.519 125 A N -0.395 122.600 122.820 0.292 0.000 2.340 125 A HA 0.977 5.300 4.320 0.005 0.000 0.331 125 A C -0.480 177.291 177.584 0.312 0.000 1.140 125 A CA 0.061 52.272 52.037 0.291 0.000 0.801 125 A CB 0.969 20.126 19.000 0.263 0.000 1.234 125 A HN 1.336 nan 8.150 nan 0.000 0.469 126 A N 0.446 123.433 122.820 0.278 0.000 2.511 126 A HA 0.824 5.147 4.320 0.005 0.000 0.293 126 A C -0.100 177.591 177.584 0.177 0.000 1.098 126 A CA -0.084 52.121 52.037 0.281 0.000 0.643 126 A CB 0.371 19.607 19.000 0.393 0.000 1.302 126 A HN 2.063 nan 8.150 nan 0.000 0.446 127 G N -0.238 108.638 108.800 0.127 0.000 2.410 127 G HA2 0.544 4.507 3.960 0.005 0.000 0.330 127 G HA3 0.544 4.507 3.960 0.005 0.000 0.330 127 G C -0.202 174.703 174.900 0.009 0.000 1.142 127 G CA 0.360 45.484 45.100 0.040 0.000 0.902 127 G HN 1.256 nan 8.290 nan 0.000 0.491 128 S N 0.640 116.325 115.700 -0.025 0.000 2.475 128 S HA 0.254 4.727 4.470 0.005 0.000 0.281 128 S C 1.199 175.768 174.600 -0.052 0.000 1.198 128 S CA -0.782 57.398 58.200 -0.034 0.000 1.063 128 S CB 0.587 63.760 63.200 -0.045 0.000 0.972 128 S HN 0.418 nan 8.310 nan 0.000 0.486 129 L N 4.467 125.658 121.223 -0.053 0.000 2.591 129 L HA 0.258 4.601 4.340 0.005 0.000 0.228 129 L C 0.787 177.627 176.870 -0.050 0.000 1.133 129 L CA 0.347 55.152 54.840 -0.058 0.000 0.880 129 L CB -0.149 41.871 42.059 -0.065 0.000 1.033 129 L HN 0.478 nan 8.230 nan 0.000 0.450 130 R N 0.004 120.476 120.500 -0.045 0.000 2.310 130 R HA 0.251 4.594 4.340 0.005 0.000 0.324 130 R C -1.865 174.407 176.300 -0.045 0.000 0.955 130 R CA -1.783 54.293 56.100 -0.041 0.000 0.830 130 R CB 1.187 31.466 30.300 -0.036 0.000 1.154 130 R HN -0.230 nan 8.270 nan 0.000 0.458 131 P HA -0.216 nan 4.420 nan 0.000 0.221 131 P C 0.882 178.155 177.300 -0.045 0.000 1.145 131 P CA 1.084 64.156 63.100 -0.048 0.000 0.795 131 P CB 0.327 32.003 31.700 -0.041 0.000 0.775 132 E N -0.432 119.745 120.200 -0.038 0.000 2.478 132 E HA 0.006 4.359 4.350 0.005 0.000 0.194 132 E C -0.061 176.517 176.600 -0.036 0.000 1.045 132 E CA 0.422 56.802 56.400 -0.034 0.000 0.868 132 E CB -0.245 29.438 29.700 -0.027 0.000 0.885 132 E HN 0.036 nan 8.360 nan 0.000 0.505 133 V N 3.144 123.033 119.914 -0.041 0.000 2.304 133 V HA 0.266 4.389 4.120 0.005 0.000 0.269 133 V C 0.316 176.376 176.094 -0.058 0.000 1.036 133 V CA -0.446 61.829 62.300 -0.042 0.000 0.840 133 V CB 0.606 32.407 31.823 -0.036 0.000 1.036 133 V HN 0.135 nan 8.190 nan 0.000 0.466 134 L N 6.254 127.439 121.223 -0.062 0.000 2.416 134 L HA 0.491 4.834 4.340 0.005 0.000 0.262 134 L C -2.203 174.585 176.870 -0.137 0.000 1.093 134 L CA -2.050 52.731 54.840 -0.098 0.000 0.801 134 L CB 0.912 42.924 42.059 -0.078 0.000 1.191 134 L HN 0.334 nan 8.230 nan 0.000 0.459 135 P HA 0.048 nan 4.420 nan 0.000 0.265 135 P C 0.620 177.794 177.300 -0.209 0.000 1.193 135 P CA 0.858 63.690 63.100 -0.447 0.000 0.765 135 P CB 0.647 31.661 31.700 -1.142 0.000 0.823 136 G N 1.435 110.250 108.800 0.025 0.000 2.213 136 G HA2 -0.228 3.734 3.960 0.005 0.000 0.236 136 G HA3 -0.228 3.734 3.960 0.005 0.000 0.236 136 G C 0.504 175.465 174.900 0.102 0.000 0.991 136 G CA -0.027 45.189 45.100 0.194 0.000 0.629 136 G HN 0.571 nan 8.290 nan 0.000 0.517 137 S N -0.605 115.116 115.700 0.035 0.000 2.600 137 S HA 0.560 5.033 4.470 0.005 0.000 0.265 137 S C 0.448 175.042 174.600 -0.010 0.000 1.325 137 S CA 0.106 58.310 58.200 0.006 0.000 1.002 137 S CB 1.953 65.141 63.200 -0.020 0.000 0.921 137 S HN 0.803 nan 8.310 nan 0.000 0.554 138 V N 2.146 122.018 119.914 -0.070 0.000 2.555 138 V HA 0.550 4.673 4.120 0.005 0.000 0.302 138 V C -0.390 175.612 176.094 -0.154 0.000 1.038 138 V CA -0.594 61.592 62.300 -0.189 0.000 0.887 138 V CB 1.694 33.292 31.823 -0.375 0.000 0.991 138 V HN 0.623 nan 8.190 nan 0.000 0.434 139 V N 4.860 124.687 119.914 -0.145 0.000 2.680 139 V HA 0.516 4.639 4.120 0.005 0.000 0.309 139 V C -0.221 175.802 176.094 -0.119 0.000 1.052 139 V CA -0.604 61.638 62.300 -0.097 0.000 0.908 139 V CB 1.963 33.765 31.823 -0.034 0.000 1.001 139 V HN 0.929 nan 8.190 nan 0.000 0.431 140 M N 4.858 124.390 119.600 -0.112 0.000 2.157 140 M HA 0.543 5.026 4.480 0.005 0.000 0.354 140 M C -1.118 175.113 176.300 -0.115 0.000 1.170 140 M CA -0.375 54.851 55.300 -0.123 0.000 1.060 140 M CB 0.801 33.323 32.600 -0.130 0.000 1.615 140 M HN 0.535 nan 8.290 nan 0.000 0.460 141 L N 5.932 127.073 121.223 -0.136 0.000 2.331 141 L HA 0.277 4.620 4.340 0.005 0.000 0.278 141 L C 0.854 177.500 176.870 -0.373 0.000 1.106 141 L CA -0.158 54.524 54.840 -0.264 0.000 0.824 141 L CB 0.703 42.550 42.059 -0.352 0.000 1.142 141 L HN 0.826 nan 8.230 nan 0.000 0.443 142 K N -0.431 119.741 120.400 -0.380 0.000 2.412 142 K HA 0.318 4.641 4.320 0.005 0.000 0.202 142 K C -0.230 176.203 176.600 -0.279 0.000 1.102 142 K CA -0.228 55.910 56.287 -0.248 0.000 1.027 142 K CB 0.882 33.314 32.500 -0.112 0.000 0.931 142 K HN 0.497 nan 8.250 nan 0.000 0.557 143 D N 0.042 120.143 120.400 -0.497 0.000 2.725 143 D HA 0.178 4.821 4.640 0.005 0.000 0.292 143 D C -1.708 174.493 176.300 -0.165 0.000 1.288 143 D CA -0.546 53.312 54.000 -0.237 0.000 0.784 143 D CB 1.196 41.950 40.800 -0.076 0.000 1.308 143 D HN 0.300 nan 8.370 nan 0.000 0.429 144 H N -1.000 118.138 119.070 0.112 0.000 2.985 144 H HA 0.686 5.245 4.556 0.005 0.000 0.360 144 H C -0.955 174.452 175.328 0.132 0.000 1.221 144 H CA -0.972 55.185 56.048 0.180 0.000 1.121 144 H CB 1.325 31.311 29.762 0.372 0.000 1.854 144 H HN 0.261 nan 8.280 nan 0.000 0.551 145 I N 2.259 123.036 120.570 0.345 0.000 2.418 145 I HA 0.107 4.280 4.170 0.005 0.000 0.287 145 I C -0.464 175.774 176.117 0.202 0.000 1.008 145 I CA -0.714 60.726 61.300 0.234 0.000 1.104 145 I CB 1.679 39.736 38.000 0.096 0.000 1.264 145 I HN 0.505 nan 8.210 nan 0.000 0.438 146 N N 3.590 122.408 118.700 0.197 0.000 2.422 146 N HA 0.179 4.922 4.740 0.005 0.000 0.264 146 N C 0.620 176.141 175.510 0.018 0.000 1.063 146 N CA -0.108 52.979 53.050 0.061 0.000 0.959 146 N CB 1.050 39.559 38.487 0.036 0.000 1.087 146 N HN 0.699 nan 8.380 nan 0.000 0.483 147 T N 0.688 115.236 114.554 -0.009 0.000 3.044 147 T HA 0.262 4.615 4.350 0.005 0.000 0.260 147 T C 0.730 175.358 174.700 -0.121 0.000 1.019 147 T CA -0.254 61.827 62.100 -0.032 0.000 0.921 147 T CB -0.266 68.615 68.868 0.022 0.000 1.053 147 T HN 0.371 nan 8.240 nan 0.000 0.533 148 M N 3.361 122.847 119.600 -0.189 0.000 2.245 148 M HA 0.297 4.780 4.480 0.005 0.000 0.330 148 M C -2.214 173.875 176.300 -0.351 0.000 1.098 148 M CA -1.761 53.297 55.300 -0.403 0.000 1.172 148 M CB 0.199 32.492 32.600 -0.511 0.000 1.467 148 M HN -0.010 nan 8.290 nan 0.000 0.454 149 P HA 0.246 nan 4.420 nan 0.000 0.281 149 P C 0.205 177.400 177.300 -0.176 0.000 1.286 149 P CA 0.430 63.394 63.100 -0.228 0.000 0.772 149 P CB 0.472 32.083 31.700 -0.148 0.000 0.862 150 G N 3.188 111.928 108.800 -0.100 0.000 2.642 150 G HA2 -0.025 3.937 3.960 0.005 0.000 0.231 150 G HA3 -0.025 3.937 3.960 0.005 0.000 0.231 150 G C -0.490 174.375 174.900 -0.058 0.000 1.338 150 G CA -0.030 45.036 45.100 -0.057 0.000 0.883 150 G HN 0.895 nan 8.290 nan 0.000 0.570 151 T N -3.254 111.285 114.554 -0.025 0.000 2.864 151 T HA 0.739 5.092 4.350 0.005 0.000 0.299 151 T C -2.204 172.499 174.700 0.005 0.000 1.166 151 T CA -0.498 61.600 62.100 -0.003 0.000 1.007 151 T CB 2.390 71.277 68.868 0.031 0.000 1.219 151 T HN 0.389 nan 8.240 nan 0.000 0.506 152 P HA 0.114 nan 4.420 nan 0.000 0.222 152 P C 1.125 178.405 177.300 -0.033 0.000 1.147 152 P CA 0.344 63.441 63.100 -0.005 0.000 0.790 152 P CB 0.109 31.807 31.700 -0.003 0.000 0.780 153 L N -1.608 119.613 121.223 -0.004 0.000 2.607 153 L HA 0.108 4.451 4.340 0.005 0.000 0.228 153 L C 0.417 177.266 176.870 -0.035 0.000 1.123 153 L CA -0.001 54.809 54.840 -0.049 0.000 0.890 153 L CB -0.636 41.443 42.059 0.033 0.000 1.103 153 L HN -0.201 nan 8.230 nan 0.000 0.468 154 V N 1.059 120.959 119.914 -0.023 0.000 2.617 154 V HA 0.425 4.548 4.120 0.005 0.000 0.304 154 V C 0.941 177.003 176.094 -0.053 0.000 1.040 154 V CA 0.795 63.079 62.300 -0.028 0.000 1.149 154 V CB 0.035 31.846 31.823 -0.021 0.000 0.914 154 V HN 0.643 nan 8.190 nan 0.000 0.487 155 G N 6.029 114.801 108.800 -0.046 0.000 2.371 155 G HA2 0.051 4.014 3.960 0.005 0.000 0.663 155 G HA3 0.051 4.014 3.960 0.005 0.000 0.663 155 G C -3.125 171.750 174.900 -0.041 0.000 1.311 155 G CA -0.964 44.104 45.100 -0.053 0.000 0.985 155 G HN 0.657 nan 8.290 nan 0.000 0.566 156 P HA 0.288 nan 4.420 nan 0.000 0.267 156 P C -0.069 177.228 177.300 -0.004 0.000 1.200 156 P CA -0.260 62.833 63.100 -0.013 0.000 0.772 156 P CB 0.450 32.151 31.700 0.003 0.000 0.855 157 N N 1.581 120.283 118.700 0.002 0.000 2.514 157 N HA 0.052 4.795 4.740 0.005 0.000 0.277 157 N C -0.624 174.945 175.510 0.098 0.000 1.126 157 N CA -0.076 52.997 53.050 0.038 0.000 0.978 157 N CB 0.206 38.715 38.487 0.037 0.000 1.106 157 N HN 0.214 nan 8.380 nan 0.000 0.461 158 D N 1.868 122.370 120.400 0.169 0.000 2.441 158 D HA 0.099 4.742 4.640 0.005 0.000 0.221 158 D C -0.187 176.270 176.300 0.261 0.000 1.156 158 D CA -0.372 53.776 54.000 0.246 0.000 0.896 158 D CB 0.269 41.304 40.800 0.391 0.000 1.028 158 D HN 0.582 nan 8.370 nan 0.000 0.509 159 D N 2.171 122.656 120.400 0.141 0.000 2.350 159 D HA -0.110 4.533 4.640 0.005 0.000 0.216 159 D C 1.598 177.910 176.300 0.021 0.000 0.968 159 D CA 0.396 54.444 54.000 0.080 0.000 0.894 159 D CB 0.049 40.872 40.800 0.038 0.000 0.909 159 D HN 0.297 nan 8.370 nan 0.000 0.520 160 R N -0.554 119.942 120.500 -0.006 0.000 2.159 160 R HA -0.065 4.278 4.340 0.005 0.000 0.237 160 R C 1.046 177.127 176.300 -0.366 0.000 1.131 160 R CA 1.019 56.996 56.100 -0.205 0.000 0.982 160 R CB -0.225 29.901 30.300 -0.290 0.000 0.868 160 R HN 0.282 nan 8.270 nan 0.000 0.453 161 F N -1.194 118.788 119.950 0.055 0.000 2.559 161 F HA 0.325 4.855 4.527 0.004 0.000 0.286 161 F C 1.280 176.944 175.800 -0.227 0.000 1.108 161 F CA 0.520 58.510 58.000 -0.017 0.000 1.436 161 F CB 0.569 39.610 39.000 0.069 0.000 1.130 161 F HN 0.030 nan 8.300 nan 0.000 0.584 162 G N -0.953 107.745 108.800 -0.171 0.000 2.441 162 G HA2 0.403 4.366 3.960 0.005 0.000 0.294 162 G HA3 0.403 4.366 3.960 0.005 0.000 0.294 162 G C -3.165 171.559 174.900 -0.294 0.000 1.393 162 G CA -0.988 43.748 45.100 -0.606 0.000 0.796 162 G HN -0.309 nan 8.290 nan 0.000 0.494 163 P HA 0.281 nan 4.420 nan 0.000 0.276 163 P C 0.469 177.869 177.300 0.166 0.000 1.252 163 P CA -0.422 62.699 63.100 0.035 0.000 0.802 163 P CB 2.112 33.860 31.700 0.080 0.000 1.035 164 R N 1.133 121.654 120.500 0.036 0.000 2.083 164 R HA -0.038 4.305 4.340 0.005 0.000 0.237 164 R C 0.166 176.332 176.300 -0.223 0.000 1.137 164 R CA 1.735 57.721 56.100 -0.190 0.000 0.951 164 R CB -0.762 29.228 30.300 -0.517 0.000 0.851 164 R HN 0.418 nan 8.270 nan 0.000 0.434 165 F N -0.350 119.764 119.950 0.274 0.000 2.538 165 F HA 0.459 4.989 4.527 0.005 0.000 0.325 165 F C -0.680 175.327 175.800 0.345 0.000 1.066 165 F CA -1.265 56.863 58.000 0.213 0.000 0.946 165 F CB 1.748 40.793 39.000 0.076 0.000 1.199 165 F HN -0.020 nan 8.300 nan 0.000 0.473 166 F N -1.070 119.038 119.950 0.263 0.000 2.650 166 F HA 0.573 5.103 4.527 0.005 0.000 0.310 166 F C -0.610 175.260 175.800 0.117 0.000 1.112 166 F CA -1.239 56.856 58.000 0.157 0.000 0.986 166 F CB 0.996 40.075 39.000 0.131 0.000 1.285 166 F HN 0.388 nan 8.300 nan 0.000 0.440 167 S N 2.207 118.025 115.700 0.197 0.000 2.564 167 S HA 0.428 4.901 4.470 0.005 0.000 0.278 167 S C 0.272 174.948 174.600 0.126 0.000 1.333 167 S CA -0.556 57.700 58.200 0.094 0.000 1.048 167 S CB 0.577 63.826 63.200 0.083 0.000 0.900 167 S HN 0.772 nan 8.310 nan 0.000 0.505 168 L N 4.123 125.374 121.223 0.046 0.000 2.769 168 L HA 0.272 4.615 4.340 0.005 0.000 0.240 168 L C 2.178 179.060 176.870 0.021 0.000 1.163 168 L CA 0.095 54.962 54.840 0.044 0.000 0.962 168 L CB -0.525 41.529 42.059 -0.008 0.000 1.258 168 L HN 0.836 nan 8.230 nan 0.000 0.513 169 A N 0.616 123.452 122.820 0.026 0.000 2.024 169 A HA -0.214 4.109 4.320 0.005 0.000 0.220 169 A C 1.594 179.194 177.584 0.027 0.000 1.164 169 A CA 1.903 53.952 52.037 0.019 0.000 0.643 169 A CB -0.355 18.655 19.000 0.017 0.000 0.806 169 A HN 0.463 nan 8.150 nan 0.000 0.451 170 N N -1.455 117.263 118.700 0.030 0.000 2.480 170 N HA 0.424 5.167 4.740 0.005 0.000 0.281 170 N C 0.835 176.346 175.510 0.003 0.000 1.381 170 N CA 0.584 53.649 53.050 0.024 0.000 0.903 170 N CB 0.087 38.583 38.487 0.015 0.000 1.274 170 N HN 0.183 nan 8.380 nan 0.000 0.505 171 A N -0.347 122.468 122.820 -0.009 0.000 2.024 171 A HA -0.076 4.247 4.320 0.005 0.000 0.220 171 A C -0.130 177.212 177.584 -0.404 0.000 1.164 171 A CA 1.148 53.094 52.037 -0.153 0.000 0.643 171 A CB -0.409 18.491 19.000 -0.167 0.000 0.806 171 A HN 0.392 nan 8.150 nan 0.000 0.451 172 Y N 0.256 120.545 120.300 -0.018 0.000 2.712 172 Y HA 0.379 4.931 4.550 0.005 0.000 0.328 172 Y C -0.164 175.700 175.900 -0.061 0.000 0.995 172 Y CA -1.914 56.161 58.100 -0.041 0.000 1.283 172 Y CB 0.130 38.565 38.460 -0.042 0.000 1.092 172 Y HN 0.238 nan 8.280 nan 0.000 0.519 173 D N 2.511 122.902 120.400 -0.016 0.000 2.658 173 D HA -0.122 4.521 4.640 0.005 0.000 0.230 173 D C 1.377 177.659 176.300 -0.030 0.000 1.118 173 D CA 0.710 54.687 54.000 -0.038 0.000 0.848 173 D CB 0.976 41.723 40.800 -0.089 0.000 1.160 173 D HN 0.589 nan 8.370 nan 0.000 0.497 174 K N 2.825 123.215 120.400 -0.017 0.000 2.057 174 K HA -0.185 4.138 4.320 0.005 0.000 0.207 174 K C 0.833 177.414 176.600 -0.032 0.000 1.049 174 K CA 1.395 57.672 56.287 -0.016 0.000 0.931 174 K CB 0.160 32.655 32.500 -0.008 0.000 0.714 174 K HN 0.508 nan 8.250 nan 0.000 0.440 175 D N 0.767 121.141 120.400 -0.043 0.000 2.183 175 D HA -0.107 4.536 4.640 0.005 0.000 0.203 175 D C 1.995 178.258 176.300 -0.062 0.000 0.969 175 D CA 0.804 54.777 54.000 -0.046 0.000 0.842 175 D CB -0.005 40.766 40.800 -0.048 0.000 0.957 175 D HN 0.247 nan 8.370 nan 0.000 0.484 176 L N 0.437 121.596 121.223 -0.108 0.000 2.093 176 L HA -0.092 4.251 4.340 0.005 0.000 0.208 176 L C 2.615 179.443 176.870 -0.069 0.000 1.085 176 L CA 0.902 55.665 54.840 -0.128 0.000 0.755 176 L CB -0.175 41.703 42.059 -0.301 0.000 0.904 176 L HN -0.074 nan 8.230 nan 0.000 0.435 177 R N -0.124 120.326 120.500 -0.083 0.000 2.091 177 R HA -0.165 4.178 4.340 0.005 0.000 0.238 177 R C 2.409 178.691 176.300 -0.031 0.000 1.136 177 R CA 1.428 57.486 56.100 -0.070 0.000 0.959 177 R CB -0.468 29.800 30.300 -0.054 0.000 0.856 177 R HN 0.359 nan 8.270 nan 0.000 0.437 178 A N 1.404 124.214 122.820 -0.016 0.000 1.902 178 A HA -0.188 4.135 4.320 0.005 0.000 0.217 178 A C 1.555 179.156 177.584 0.028 0.000 1.181 178 A CA 1.710 53.748 52.037 0.000 0.000 0.623 178 A CB -0.343 18.654 19.000 -0.005 0.000 0.818 178 A HN 0.182 nan 8.150 nan 0.000 0.443 179 D N -0.813 119.618 120.400 0.050 0.000 2.104 179 D HA -0.169 4.474 4.640 0.005 0.000 0.194 179 D C 1.830 178.246 176.300 0.193 0.000 0.994 179 D CA 1.891 55.956 54.000 0.108 0.000 0.830 179 D CB -0.378 40.502 40.800 0.133 0.000 0.959 179 D HN 0.430 nan 8.370 nan 0.000 0.452 180 M N 0.854 120.571 119.600 0.196 0.000 2.254 180 M HA 0.046 4.529 4.480 0.005 0.000 0.265 180 M C 1.835 178.175 176.300 0.066 0.000 1.066 180 M CA 1.090 56.473 55.300 0.139 0.000 1.123 180 M CB -0.304 32.219 32.600 -0.127 0.000 1.388 180 M HN -0.036 nan 8.290 nan 0.000 0.425 181 A N 0.085 122.922 122.820 0.029 0.000 1.933 181 A HA -0.189 4.134 4.320 0.005 0.000 0.218 181 A C 2.172 179.777 177.584 0.035 0.000 1.175 181 A CA 1.859 53.905 52.037 0.015 0.000 0.628 181 A CB -0.651 18.349 19.000 -0.001 0.000 0.814 181 A HN 0.603 nan 8.150 nan 0.000 0.444 182 K N -0.457 119.974 120.400 0.051 0.000 2.057 182 K HA -0.074 4.249 4.320 0.005 0.000 0.207 182 K C 1.797 178.439 176.600 0.070 0.000 1.049 182 K CA 1.263 57.582 56.287 0.052 0.000 0.931 182 K CB -0.300 32.230 32.500 0.049 0.000 0.714 182 K HN 0.386 nan 8.250 nan 0.000 0.440 183 I N 1.366 122.001 120.570 0.109 0.000 2.179 183 I HA -0.239 3.934 4.170 0.005 0.000 0.242 183 I C 2.546 178.720 176.117 0.095 0.000 1.088 183 I CA 1.368 62.746 61.300 0.130 0.000 1.357 183 I CB -1.441 36.693 38.000 0.224 0.000 1.051 183 I HN 0.105 nan 8.210 nan 0.000 0.409 184 A N 0.011 122.876 122.820 0.075 0.000 1.908 184 A HA -0.251 4.072 4.320 0.005 0.000 0.218 184 A C 2.320 179.927 177.584 0.038 0.000 1.181 184 A CA 1.597 53.662 52.037 0.048 0.000 0.627 184 A CB -0.677 18.334 19.000 0.018 0.000 0.818 184 A HN 0.465 nan 8.150 nan 0.000 0.445 185 Q N -0.345 119.475 119.800 0.035 0.000 2.079 185 Q HA -0.216 4.127 4.340 0.005 0.000 0.200 185 Q C 2.180 178.200 176.000 0.032 0.000 0.974 185 Q CA 1.980 57.799 55.803 0.027 0.000 0.840 185 Q CB -0.233 28.518 28.738 0.023 0.000 0.898 185 Q HN 0.837 nan 8.270 nan 0.000 0.430 186 Q N -0.120 119.705 119.800 0.041 0.000 2.084 186 Q HA -0.094 4.249 4.340 0.005 0.000 0.202 186 Q C 2.114 178.139 176.000 0.042 0.000 0.978 186 Q CA 1.152 56.980 55.803 0.042 0.000 0.844 186 Q CB -0.027 28.741 28.738 0.051 0.000 0.898 186 Q HN 0.350 nan 8.270 nan 0.000 0.426 187 L N 0.322 121.575 121.223 0.050 0.000 2.552 187 L HA -0.025 4.318 4.340 0.005 0.000 0.227 187 L C 0.171 177.064 176.870 0.039 0.000 1.146 187 L CA 0.147 55.017 54.840 0.049 0.000 0.858 187 L CB -0.059 42.038 42.059 0.063 0.000 0.969 187 L HN 0.307 nan 8.230 nan 0.000 0.451 188 D N 1.213 121.633 120.400 0.032 0.000 2.723 188 D HA -0.189 4.454 4.640 0.005 0.000 0.236 188 D C -0.126 176.188 176.300 0.024 0.000 1.138 188 D CA 0.716 54.730 54.000 0.025 0.000 0.676 188 D CB -0.633 40.181 40.800 0.023 0.000 1.069 188 D HN 0.288 nan 8.370 nan 0.000 0.430 189 I N 1.176 121.761 120.570 0.025 0.000 2.355 189 I HA 0.240 4.413 4.170 0.005 0.000 0.288 189 I C -2.014 174.107 176.117 0.006 0.000 0.999 189 I CA -1.814 59.498 61.300 0.020 0.000 1.163 189 I CB 1.646 39.663 38.000 0.029 0.000 1.316 189 I HN -0.236 nan 8.210 nan 0.000 0.454 190 P HA 0.100 nan 4.420 nan 0.000 0.264 190 P C -0.848 176.436 177.300 -0.027 0.000 1.193 190 P CA -0.172 62.922 63.100 -0.010 0.000 0.763 190 P CB 0.589 32.283 31.700 -0.009 0.000 0.810 191 L N 3.602 124.806 121.223 -0.032 0.000 2.534 191 L HA 0.280 4.623 4.340 0.005 0.000 0.259 191 L C 0.051 176.891 176.870 -0.050 0.000 1.108 191 L CA -0.132 54.675 54.840 -0.054 0.000 0.905 191 L CB 0.538 42.562 42.059 -0.059 0.000 1.138 191 L HN 0.410 nan 8.230 nan 0.000 0.475 192 T N -0.173 114.352 114.554 -0.049 0.000 2.813 192 T HA 0.461 4.814 4.350 0.005 0.000 0.297 192 T C 0.115 174.782 174.700 -0.054 0.000 1.036 192 T CA -0.504 61.570 62.100 -0.044 0.000 1.044 192 T CB 0.938 69.784 68.868 -0.037 0.000 0.993 192 T HN 0.592 nan 8.240 nan 0.000 0.535 193 E N -0.185 119.985 120.200 -0.050 0.000 2.191 193 E HA 0.590 4.943 4.350 0.005 0.000 0.274 193 E C -0.152 176.415 176.600 -0.055 0.000 0.948 193 E CA -1.102 55.262 56.400 -0.061 0.000 0.802 193 E CB 1.906 31.570 29.700 -0.060 0.000 1.137 193 E HN 0.918 nan 8.360 nan 0.000 0.397 194 G N 0.630 109.392 108.800 -0.064 0.000 2.660 194 G HA2 0.433 4.396 3.960 0.005 0.000 0.294 194 G HA3 0.433 4.396 3.960 0.005 0.000 0.294 194 G C -1.107 173.759 174.900 -0.057 0.000 1.369 194 G CA -0.529 44.544 45.100 -0.044 0.000 0.912 194 G HN 0.316 nan 8.290 nan 0.000 0.479 195 V N 1.255 121.149 119.914 -0.034 0.000 2.432 195 V HA 0.341 4.464 4.120 0.005 0.000 0.271 195 V C -0.385 175.738 176.094 0.047 0.000 1.046 195 V CA -0.416 61.873 62.300 -0.017 0.000 0.945 195 V CB 0.896 32.710 31.823 -0.014 0.000 0.992 195 V HN 0.567 nan 8.190 nan 0.000 0.471 196 F N 5.997 125.912 119.950 -0.058 0.000 2.410 196 F HA 0.552 5.082 4.527 0.006 0.000 0.348 196 F C 0.014 175.857 175.800 0.071 0.000 1.106 196 F CA -0.259 57.748 58.000 0.011 0.000 1.163 196 F CB 1.192 40.204 39.000 0.020 0.000 1.129 196 F HN 0.254 nan 8.300 nan 0.000 0.516 197 V N 6.172 125.721 119.914 -0.609 0.000 2.347 197 V HA 0.299 4.422 4.120 0.005 0.000 0.280 197 V C -0.175 175.547 176.094 -0.619 0.000 1.021 197 V CA -0.708 61.360 62.300 -0.387 0.000 0.847 197 V CB 1.074 32.762 31.823 -0.225 0.000 0.990 197 V HN 0.880 nan 8.190 nan 0.000 0.444 198 S N 4.796 120.389 115.700 -0.178 0.000 2.601 198 S HA 0.663 5.136 4.470 0.005 0.000 0.271 198 S C -0.916 173.740 174.600 0.093 0.000 1.305 198 S CA -0.399 57.820 58.200 0.032 0.000 1.022 198 S CB 1.151 64.461 63.200 0.184 0.000 0.940 198 S HN 0.698 nan 8.310 nan 0.000 0.525 199 Y N 1.931 122.232 120.300 0.002 0.000 2.504 199 Y HA 0.456 5.009 4.550 0.005 0.000 0.344 199 Y C -2.383 173.563 175.900 0.075 0.000 1.023 199 Y CA -2.169 55.937 58.100 0.011 0.000 1.020 199 Y CB 2.128 40.595 38.460 0.012 0.000 1.282 199 Y HN 0.472 nan 8.280 nan 0.000 0.454 200 P HA 0.070 nan 4.420 nan 0.000 0.217 200 P C 0.573 177.937 177.300 0.108 0.000 1.151 200 P CA 2.056 65.098 63.100 -0.097 0.000 0.828 200 P CB 0.266 31.875 31.700 -0.152 0.000 0.788 201 G N 1.076 109.780 108.800 -0.160 0.000 2.645 201 G HA2 -0.197 3.766 3.960 0.005 0.000 0.246 201 G HA3 -0.197 3.766 3.960 0.005 0.000 0.246 201 G C -1.838 173.060 174.900 -0.003 0.000 1.322 201 G CA 0.274 45.397 45.100 0.039 0.000 0.898 201 G HN 0.206 nan 8.290 nan 0.000 0.573 202 P HA 0.194 nan 4.420 nan 0.000 0.255 202 P C 1.207 178.308 177.300 -0.332 0.000 1.248 202 P CA 0.771 63.633 63.100 -0.397 0.000 0.807 202 P CB -0.784 30.528 31.700 -0.646 0.000 1.150 203 C N -0.519 118.711 119.300 -0.117 0.000 2.703 203 C HA 0.366 4.829 4.460 0.005 0.000 0.411 203 C C 0.948 175.936 174.990 -0.003 0.000 1.290 203 C CA -1.168 57.830 59.018 -0.033 0.000 2.054 203 C CB -1.429 26.369 27.740 0.096 0.000 2.732 203 C HN 0.012 nan 8.230 nan 0.000 0.650 204 F N 0.782 120.781 119.950 0.082 0.000 2.426 204 F HA 0.367 4.897 4.527 0.005 0.000 0.309 204 F C 1.138 176.911 175.800 -0.044 0.000 1.246 204 F CA 0.112 58.128 58.000 0.027 0.000 1.229 204 F CB 0.292 39.284 39.000 -0.013 0.000 1.255 204 F HN 0.590 nan 8.300 nan 0.000 0.558 205 E N -0.431 119.710 120.200 -0.098 0.000 2.390 205 E HA 0.228 4.581 4.350 0.005 0.000 0.261 205 E C 0.005 176.554 176.600 -0.085 0.000 1.076 205 E CA -0.367 55.821 56.400 -0.354 0.000 0.905 205 E CB 0.276 29.640 29.700 -0.560 0.000 0.984 205 E HN 0.553 nan 8.360 nan 0.000 0.427 206 T N -1.045 113.483 114.554 -0.044 0.000 2.828 206 T HA 0.186 4.539 4.350 0.005 0.000 0.290 206 T C -1.855 172.821 174.700 -0.040 0.000 1.019 206 T CA -1.606 60.489 62.100 -0.009 0.000 1.031 206 T CB 0.903 69.784 68.868 0.021 0.000 1.001 206 T HN 0.120 nan 8.240 nan 0.000 0.531 207 P HA 0.008 nan 4.420 nan 0.000 0.217 207 P C 1.589 178.870 177.300 -0.032 0.000 1.150 207 P CA 1.335 64.414 63.100 -0.036 0.000 0.832 207 P CB -0.271 31.413 31.700 -0.026 0.000 0.787 208 A N -0.232 122.577 122.820 -0.018 0.000 1.969 208 A HA -0.198 4.125 4.320 0.005 0.000 0.218 208 A C 2.123 179.698 177.584 -0.015 0.000 1.169 208 A CA 1.460 53.490 52.037 -0.012 0.000 0.635 208 A CB -1.075 17.926 19.000 0.000 0.000 0.810 208 A HN 0.159 nan 8.150 nan 0.000 0.445 209 E N -0.314 119.875 120.200 -0.018 0.000 2.077 209 E HA -0.148 4.205 4.350 0.005 0.000 0.193 209 E C 1.805 178.369 176.600 -0.060 0.000 0.989 209 E CA 1.016 57.402 56.400 -0.024 0.000 0.800 209 E CB -0.172 29.511 29.700 -0.029 0.000 0.746 209 E HN 0.498 nan 8.360 nan 0.000 0.452 210 I N 1.114 121.635 120.570 -0.083 0.000 2.179 210 I HA -0.250 3.923 4.170 0.005 0.000 0.242 210 I C 2.251 178.332 176.117 -0.059 0.000 1.088 210 I CA 1.441 62.689 61.300 -0.088 0.000 1.357 210 I CB -0.962 36.984 38.000 -0.090 0.000 1.051 210 I HN 0.102 nan 8.210 nan 0.000 0.409 211 R N 0.013 120.487 120.500 -0.044 0.000 2.091 211 R HA -0.195 4.148 4.340 0.005 0.000 0.238 211 R C 2.291 178.574 176.300 -0.027 0.000 1.136 211 R CA 1.520 57.600 56.100 -0.033 0.000 0.959 211 R CB -0.462 29.823 30.300 -0.025 0.000 0.856 211 R HN 0.382 nan 8.270 nan 0.000 0.437 212 M N 0.483 120.069 119.600 -0.022 0.000 2.108 212 M HA -0.233 4.250 4.480 0.005 0.000 0.261 212 M C 2.020 178.308 176.300 -0.020 0.000 1.066 212 M CA 1.828 57.119 55.300 -0.014 0.000 1.107 212 M CB -0.039 32.559 32.600 -0.003 0.000 1.356 212 M HN 0.153 nan 8.290 nan 0.000 0.406 213 M N -0.258 119.322 119.600 -0.033 0.000 2.175 213 M HA -0.217 4.266 4.480 0.005 0.000 0.264 213 M C 2.069 178.344 176.300 -0.041 0.000 1.063 213 M CA 1.711 56.986 55.300 -0.041 0.000 1.119 213 M CB -0.435 32.123 32.600 -0.069 0.000 1.377 213 M HN 0.405 nan 8.290 nan 0.000 0.415 214 Q N 0.498 120.273 119.800 -0.041 0.000 2.050 214 Q HA -0.133 4.210 4.340 0.005 0.000 0.202 214 Q C 2.022 178.007 176.000 -0.027 0.000 0.980 214 Q CA 1.357 57.138 55.803 -0.036 0.000 0.840 214 Q CB -0.245 28.472 28.738 -0.036 0.000 0.898 214 Q HN 0.534 nan 8.270 nan 0.000 0.424 215 I N 1.175 121.732 120.570 -0.022 0.000 2.264 215 I HA -0.259 3.914 4.170 0.005 0.000 0.248 215 I C 2.222 178.331 176.117 -0.014 0.000 1.111 215 I CA 1.148 62.438 61.300 -0.016 0.000 1.382 215 I CB -0.292 37.700 38.000 -0.013 0.000 1.060 215 I HN 0.316 nan 8.210 nan 0.000 0.418 216 I N -2.116 118.445 120.570 -0.014 0.000 3.684 216 I HA 0.344 4.517 4.170 0.005 0.000 0.304 216 I C 1.280 177.390 176.117 -0.011 0.000 1.278 216 I CA 0.678 61.973 61.300 -0.009 0.000 1.272 216 I CB -0.115 37.883 38.000 -0.004 0.000 1.029 216 I HN 0.266 nan 8.210 nan 0.000 0.458 217 G N 1.124 109.914 108.800 -0.017 0.000 2.138 217 G HA2 -0.157 3.806 3.960 0.005 0.000 0.193 217 G HA3 -0.157 3.806 3.960 0.005 0.000 0.193 217 G C 0.462 175.348 174.900 -0.022 0.000 0.998 217 G CA -0.361 44.729 45.100 -0.018 0.000 0.668 217 G HN 0.815 nan 8.290 nan 0.000 0.516 218 G N -0.703 108.079 108.800 -0.031 0.000 2.503 218 G HA2 0.497 4.460 3.960 0.005 0.000 0.257 218 G HA3 0.497 4.460 3.960 0.005 0.000 0.257 218 G C 0.375 175.247 174.900 -0.046 0.000 1.214 218 G CA 0.402 45.476 45.100 -0.045 0.000 0.839 218 G HN 0.105 nan 8.290 nan 0.000 0.559 219 D N -0.530 119.843 120.400 -0.045 0.000 2.469 219 D HA 0.098 4.741 4.640 0.005 0.000 0.240 219 D C 0.430 176.708 176.300 -0.037 0.000 1.087 219 D CA 0.531 54.509 54.000 -0.037 0.000 0.876 219 D CB 1.290 42.075 40.800 -0.024 0.000 1.160 219 D HN 0.153 nan 8.370 nan 0.000 0.497 220 V N 1.036 120.921 119.914 -0.049 0.000 2.925 220 V HA 0.463 4.586 4.120 0.005 0.000 0.311 220 V C -0.841 175.112 176.094 -0.236 0.000 1.104 220 V CA -0.964 61.314 62.300 -0.036 0.000 0.954 220 V CB 3.252 35.159 31.823 0.140 0.000 1.022 220 V HN -0.138 nan 8.190 nan 0.000 0.427 221 V N 2.539 122.320 119.914 -0.221 0.000 2.709 221 V HA 1.047 5.170 4.120 0.005 0.000 0.308 221 V C -0.075 175.904 176.094 -0.193 0.000 1.062 221 V CA 0.712 62.783 62.300 -0.382 0.000 0.901 221 V CB 1.592 33.283 31.823 -0.220 0.000 1.003 221 V HN 1.223 nan 8.190 nan 0.000 0.425 222 G N 4.475 113.129 108.800 -0.242 0.000 2.600 222 G HA2 0.445 4.408 3.960 0.005 0.000 0.293 222 G HA3 0.445 4.408 3.960 0.005 0.000 0.293 222 G C -0.526 174.633 174.900 0.431 0.000 1.408 222 G CA -0.510 44.779 45.100 0.315 0.000 0.782 222 G HN 0.690 nan 8.290 nan 0.000 0.482 223 M N 0.764 120.657 119.600 0.489 0.000 2.356 223 M HA 0.251 4.734 4.480 0.005 0.000 0.262 223 M C 0.922 177.507 176.300 0.477 0.000 1.097 223 M CA -0.002 55.583 55.300 0.475 0.000 0.991 223 M CB 0.492 33.389 32.600 0.496 0.000 1.450 223 M HN 0.565 nan 8.290 nan 0.000 0.495 224 S N -1.863 114.106 115.700 0.449 0.000 3.605 224 S HA 0.714 5.187 4.470 0.005 0.000 0.301 224 S C 0.912 175.574 174.600 0.102 0.000 1.083 224 S CA -0.263 58.068 58.200 0.218 0.000 1.109 224 S CB 1.920 65.185 63.200 0.108 0.000 1.364 224 S HN 0.005 nan 8.310 nan 0.000 0.758 225 V N -1.126 118.749 119.914 -0.065 0.000 0.550 225 V HA -0.338 3.785 4.120 0.005 0.000 0.092 225 V C 1.945 177.986 176.094 -0.087 0.000 2.065 225 V CA 1.796 63.986 62.300 -0.182 0.000 3.496 225 V CB -2.328 29.100 31.823 -0.659 0.000 0.788 225 V HN 0.729 nan 8.190 nan 0.000 0.820 226 V N 1.353 121.235 119.914 -0.053 0.000 2.287 226 V HA -0.190 3.933 4.120 0.005 0.000 0.248 226 V C 0.207 176.259 176.094 -0.070 0.000 1.053 226 V CA 3.285 65.501 62.300 -0.141 0.000 1.027 226 V CB -1.579 30.113 31.823 -0.219 0.000 0.646 226 V HN 0.554 nan 8.190 nan 0.000 0.447 227 P HA -0.178 nan 4.420 nan 0.000 0.214 227 P C 1.701 178.985 177.300 -0.027 0.000 1.163 227 P CA 1.667 64.753 63.100 -0.023 0.000 0.883 227 P CB -0.176 31.514 31.700 -0.017 0.000 0.788 228 E N -0.218 119.956 120.200 -0.043 0.000 2.106 228 E HA -0.101 4.252 4.350 0.005 0.000 0.192 228 E C 1.991 178.583 176.600 -0.015 0.000 0.984 228 E CA 1.264 57.641 56.400 -0.038 0.000 0.806 228 E CB -1.511 28.172 29.700 -0.028 0.000 0.750 228 E HN 0.087 nan 8.360 nan 0.000 0.458 229 V N 2.003 121.907 119.914 -0.016 0.000 2.307 229 V HA -0.229 3.894 4.120 0.005 0.000 0.245 229 V C 2.690 178.810 176.094 0.042 0.000 1.045 229 V CA 1.491 63.771 62.300 -0.034 0.000 1.024 229 V CB -0.556 31.228 31.823 -0.065 0.000 0.651 229 V HN 0.181 nan 8.190 nan 0.000 0.449 230 L N -0.234 121.056 121.223 0.112 0.000 2.046 230 L HA -0.154 4.189 4.340 0.005 0.000 0.208 230 L C 2.613 179.577 176.870 0.156 0.000 1.077 230 L CA 1.652 56.626 54.840 0.222 0.000 0.747 230 L CB -0.676 41.517 42.059 0.222 0.000 0.896 230 L HN 0.308 nan 8.230 nan 0.000 0.432 231 S N 0.020 115.749 115.700 0.047 0.000 2.382 231 S HA -0.162 4.311 4.470 0.005 0.000 0.228 231 S C 2.200 176.784 174.600 -0.027 0.000 1.027 231 S CA 1.178 59.365 58.200 -0.021 0.000 0.991 231 S CB -0.281 62.875 63.200 -0.074 0.000 0.823 231 S HN 0.503 nan 8.310 nan 0.000 0.469 232 A N 1.730 124.544 122.820 -0.011 0.000 1.873 232 A HA 0.145 4.468 4.320 0.005 0.000 0.215 232 A C 2.393 179.959 177.584 -0.030 0.000 1.186 232 A CA 1.635 53.666 52.037 -0.010 0.000 0.616 232 A CB -1.173 17.827 19.000 0.000 0.000 0.823 232 A HN 0.510 nan 8.150 nan 0.000 0.442 233 A N -1.057 121.762 122.820 -0.002 0.000 1.908 233 A HA -0.262 4.061 4.320 0.005 0.000 0.218 233 A C 2.136 179.595 177.584 -0.208 0.000 1.181 233 A CA 1.857 53.904 52.037 0.017 0.000 0.627 233 A CB -1.038 18.098 19.000 0.226 0.000 0.818 233 A HN 0.785 nan 8.150 nan 0.000 0.445 234 H N 0.101 118.792 119.070 -0.632 0.000 2.352 234 H HA -0.179 4.380 4.556 0.005 0.000 0.299 234 H C 1.892 176.955 175.328 -0.443 0.000 1.097 234 H CA 2.130 57.522 56.048 -1.095 0.000 1.311 234 H CB -0.231 28.923 29.762 -1.014 0.000 1.377 234 H HN 0.646 nan 8.280 nan 0.000 0.504 235 C N -0.364 118.780 119.300 -0.261 0.000 2.693 235 C HA 0.541 5.004 4.460 0.005 0.000 0.286 235 C C 1.653 176.588 174.990 -0.092 0.000 1.277 235 C CA 0.283 59.209 59.018 -0.152 0.000 1.705 235 C CB -0.734 27.027 27.740 0.036 0.000 1.879 235 C HN 0.750 nan 8.230 nan 0.000 0.607 236 G N 0.803 109.538 108.800 -0.108 0.000 2.160 236 G HA2 -0.243 3.720 3.960 0.005 0.000 0.251 236 G HA3 -0.243 3.720 3.960 0.005 0.000 0.251 236 G C -0.300 174.596 174.900 -0.005 0.000 1.008 236 G CA 0.406 45.476 45.100 -0.050 0.000 0.724 236 G HN 0.848 nan 8.290 nan 0.000 0.514 237 L N 1.013 122.240 121.223 0.006 0.000 2.315 237 L HA 0.549 4.892 4.340 0.005 0.000 0.283 237 L C 0.842 177.735 176.870 0.038 0.000 1.089 237 L CA -0.557 54.308 54.840 0.042 0.000 0.833 237 L CB 0.311 42.410 42.059 0.066 0.000 1.170 237 L HN 0.200 nan 8.230 nan 0.000 0.442 238 K N 3.290 123.728 120.400 0.063 0.000 2.414 238 K HA 0.349 4.671 4.320 0.005 0.000 0.272 238 K C -0.925 175.707 176.600 0.054 0.000 0.993 238 K CA -0.197 56.117 56.287 0.044 0.000 0.964 238 K CB 0.845 33.377 32.500 0.053 0.000 0.925 238 K HN 0.453 nan 8.250 nan 0.000 0.487 239 V N 4.092 123.985 119.914 -0.035 0.000 2.656 239 V HA 0.434 4.557 4.120 0.005 0.000 0.307 239 V C -0.538 175.488 176.094 -0.113 0.000 1.051 239 V CA -0.898 61.365 62.300 -0.062 0.000 0.893 239 V CB 1.781 33.504 31.823 -0.166 0.000 0.999 239 V HN 0.664 nan 8.190 nan 0.000 0.426 240 I N 3.507 123.984 120.570 -0.155 0.000 2.509 240 I HA 0.891 5.064 4.170 0.005 0.000 0.293 240 I C -0.317 175.633 176.117 -0.278 0.000 1.020 240 I CA -0.495 60.628 61.300 -0.295 0.000 1.088 240 I CB 1.718 39.360 38.000 -0.596 0.000 1.267 240 I HN 0.752 nan 8.210 nan 0.000 0.430 241 A N 7.737 130.485 122.820 -0.119 0.000 2.381 241 A HA 0.790 5.113 4.320 0.005 0.000 0.299 241 A C -1.820 175.755 177.584 -0.015 0.000 1.049 241 A CA -0.410 51.632 52.037 0.008 0.000 0.715 241 A CB 1.327 20.446 19.000 0.199 0.000 1.222 241 A HN 0.572 nan 8.150 nan 0.000 0.428 242 L N 1.063 122.352 121.223 0.111 0.000 2.370 242 L HA 0.787 5.130 4.340 0.005 0.000 0.266 242 L C 0.110 177.113 176.870 0.222 0.000 1.002 242 L CA 0.097 54.977 54.840 0.067 0.000 0.818 242 L CB 2.643 44.686 42.059 -0.026 0.000 1.325 242 L HN 0.714 nan 8.230 nan 0.000 0.418 243 T N 1.274 115.860 114.554 0.053 0.000 2.861 243 T HA 0.740 5.093 4.350 0.005 0.000 0.287 243 T C -0.608 174.177 174.700 0.141 0.000 1.003 243 T CA -0.605 61.610 62.100 0.193 0.000 0.977 243 T CB 1.756 70.725 68.868 0.169 0.000 0.996 243 T HN 0.650 nan 8.240 nan 0.000 0.448 244 A N 3.825 126.855 122.820 0.352 0.000 2.309 244 A HA 0.592 4.915 4.320 0.005 0.000 0.290 244 A C 0.152 177.854 177.584 0.198 0.000 1.206 244 A CA -0.588 51.624 52.037 0.291 0.000 0.850 244 A CB -0.135 19.122 19.000 0.429 0.000 1.118 244 A HN 0.715 nan 8.150 nan 0.000 0.523 245 I N 3.944 124.585 120.570 0.118 0.000 2.396 245 I HA 0.091 4.263 4.170 0.005 0.000 0.289 245 I C 1.536 177.693 176.117 0.067 0.000 1.056 245 I CA 0.561 61.906 61.300 0.075 0.000 1.365 245 I CB 0.508 38.514 38.000 0.010 0.000 1.407 245 I HN 0.804 nan 8.210 nan 0.000 0.509 246 T N 2.324 116.924 114.554 0.077 0.000 3.054 246 T HA 0.188 4.541 4.350 0.005 0.000 0.255 246 T C 0.383 175.036 174.700 -0.078 0.000 1.035 246 T CA -0.296 61.862 62.100 0.098 0.000 0.941 246 T CB -0.025 68.954 68.868 0.184 0.000 1.026 246 T HN 0.714 nan 8.240 nan 0.000 0.533 247 N N 0.403 119.015 118.700 -0.147 0.000 3.265 247 N HA 0.196 4.939 4.740 0.005 0.000 0.235 247 N C -1.475 173.939 175.510 -0.161 0.000 1.343 247 N CA -0.856 52.068 53.050 -0.211 0.000 0.904 247 N CB 0.846 39.244 38.487 -0.148 0.000 1.492 247 N HN 0.081 nan 8.380 nan 0.000 0.504 248 L N 0.924 122.046 121.223 -0.169 0.000 2.439 248 L HA 0.456 4.798 4.340 0.005 0.000 0.269 248 L C 1.433 178.239 176.870 -0.107 0.000 1.179 248 L CA -0.529 54.239 54.840 -0.119 0.000 0.828 248 L CB 0.470 42.463 42.059 -0.110 0.000 1.106 248 L HN 0.795 nan 8.230 nan 0.000 0.467 249 A N 1.994 124.761 122.820 -0.088 0.000 2.429 249 A HA 0.070 4.393 4.320 0.005 0.000 0.242 249 A C 0.216 177.742 177.584 -0.096 0.000 1.088 249 A CA -0.287 51.697 52.037 -0.088 0.000 0.784 249 A CB 0.103 19.052 19.000 -0.084 0.000 1.038 249 A HN 0.735 nan 8.150 nan 0.000 0.501 250 E N -0.136 120.004 120.200 -0.101 0.000 2.529 250 E HA 0.317 4.670 4.350 0.005 0.000 0.259 250 E C 1.264 177.819 176.600 -0.074 0.000 0.966 250 E CA 1.812 58.156 56.400 -0.094 0.000 0.937 250 E CB -0.178 29.474 29.700 -0.080 0.000 0.923 250 E HN 1.679 nan 8.360 nan 0.000 0.468 251 G N 3.502 112.262 108.800 -0.066 0.000 2.217 251 G HA2 -0.272 3.691 3.960 0.005 0.000 0.246 251 G HA3 -0.272 3.691 3.960 0.005 0.000 0.246 251 G C 0.790 175.659 174.900 -0.051 0.000 0.990 251 G CA 0.335 45.404 45.100 -0.052 0.000 0.627 251 G HN 0.482 nan 8.290 nan 0.000 0.522 252 L N 1.056 122.243 121.223 -0.061 0.000 2.567 252 L HA 0.397 4.740 4.340 0.005 0.000 0.225 252 L C 1.422 178.257 176.870 -0.059 0.000 1.119 252 L CA 0.992 55.797 54.840 -0.058 0.000 0.871 252 L CB -0.051 41.969 42.059 -0.064 0.000 1.036 252 L HN 0.579 nan 8.230 nan 0.000 0.459 253 S N -2.198 113.463 115.700 -0.064 0.000 2.688 253 S HA 0.279 4.752 4.470 0.005 0.000 0.275 253 S C -0.762 173.807 174.600 -0.053 0.000 1.175 253 S CA -0.740 57.425 58.200 -0.059 0.000 0.818 253 S CB 1.484 64.639 63.200 -0.074 0.000 1.157 253 S HN 0.097 nan 8.310 nan 0.000 0.482 254 D N 0.364 120.739 120.400 -0.042 0.000 2.358 254 D HA 0.308 4.951 4.640 0.005 0.000 0.224 254 D C 0.055 176.333 176.300 -0.036 0.000 1.123 254 D CA -0.271 53.708 54.000 -0.035 0.000 0.833 254 D CB 0.062 40.848 40.800 -0.024 0.000 0.946 254 D HN 0.318 nan 8.370 nan 0.000 0.505 255 V N 1.114 121.000 119.914 -0.048 0.000 2.715 255 V HA 0.061 4.184 4.120 0.005 0.000 0.299 255 V C 0.617 176.670 176.094 -0.068 0.000 1.054 255 V CA -0.728 61.545 62.300 -0.045 0.000 1.077 255 V CB 1.683 33.477 31.823 -0.049 0.000 0.972 255 V HN 0.031 nan 8.190 nan 0.000 0.484 256 V N 6.519 126.399 119.914 -0.057 0.000 2.408 256 V HA 0.218 4.341 4.120 0.005 0.000 0.267 256 V C 0.292 176.304 176.094 -0.136 0.000 1.047 256 V CA -0.329 61.925 62.300 -0.078 0.000 0.937 256 V CB 0.799 32.599 31.823 -0.039 0.000 0.999 256 V HN 0.564 nan 8.190 nan 0.000 0.472 257 L N 5.781 126.849 121.223 -0.259 0.000 2.410 257 L HA 0.502 4.845 4.340 0.005 0.000 0.273 257 L C 0.492 177.122 176.870 -0.400 0.000 1.152 257 L CA 0.526 55.044 54.840 -0.536 0.000 0.855 257 L CB 0.847 42.256 42.059 -1.083 0.000 1.129 257 L HN 0.924 nan 8.230 nan 0.000 0.463 258 S N -0.493 115.071 115.700 -0.226 0.000 2.587 258 S HA 0.175 4.648 4.470 0.005 0.000 0.269 258 S C 0.205 174.989 174.600 0.306 0.000 1.154 258 S CA -0.825 57.477 58.200 0.170 0.000 0.824 258 S CB 1.224 64.485 63.200 0.102 0.000 1.118 258 S HN 0.657 nan 8.310 nan 0.000 0.462 259 H N 0.764 119.985 119.070 0.251 0.000 2.421 259 H HA 0.053 4.612 4.556 0.005 0.000 0.298 259 H C 1.808 177.204 175.328 0.115 0.000 1.087 259 H CA 2.376 58.537 56.048 0.189 0.000 1.330 259 H CB 0.073 29.893 29.762 0.096 0.000 1.388 259 H HN 0.826 nan 8.280 nan 0.000 0.526 260 E N -0.471 119.779 120.200 0.084 0.000 2.077 260 E HA -0.231 4.122 4.350 0.005 0.000 0.193 260 E C 2.183 178.773 176.600 -0.017 0.000 0.989 260 E CA 1.041 57.437 56.400 -0.006 0.000 0.800 260 E CB 0.019 29.733 29.700 0.023 0.000 0.746 260 E HN 0.442 nan 8.360 nan 0.000 0.452 261 Q N 0.207 120.021 119.800 0.024 0.000 2.084 261 Q HA -0.129 4.214 4.340 0.005 0.000 0.202 261 Q C 2.137 178.192 176.000 0.092 0.000 0.978 261 Q CA 1.983 57.816 55.803 0.051 0.000 0.844 261 Q CB -0.356 28.398 28.738 0.027 0.000 0.898 261 Q HN 0.314 nan 8.270 nan 0.000 0.426 262 T N 1.849 116.446 114.554 0.072 0.000 2.665 262 T HA -0.147 4.206 4.350 0.005 0.000 0.268 262 T C 1.943 176.668 174.700 0.043 0.000 1.035 262 T CA 1.341 63.502 62.100 0.102 0.000 1.151 262 T CB -0.259 68.700 68.868 0.152 0.000 0.862 262 T HN 0.254 nan 8.240 nan 0.000 0.438 263 L N 0.426 121.592 121.223 -0.095 0.000 2.201 263 L HA -0.028 4.315 4.340 0.005 0.000 0.212 263 L C 2.633 179.467 176.870 -0.059 0.000 1.105 263 L CA 1.049 55.821 54.840 -0.115 0.000 0.775 263 L CB -0.414 41.519 42.059 -0.209 0.000 0.913 263 L HN 0.250 nan 8.230 nan 0.000 0.440 264 K N 0.416 120.777 120.400 -0.066 0.000 2.002 264 K HA -0.190 4.133 4.320 0.005 0.000 0.209 264 K C 1.955 178.415 176.600 -0.233 0.000 1.048 264 K CA 1.802 57.988 56.287 -0.168 0.000 0.930 264 K CB -0.124 32.254 32.500 -0.205 0.000 0.714 264 K HN 0.064 nan 8.250 nan 0.000 0.438 265 F N 0.325 120.277 119.950 0.003 0.000 2.416 265 F HA 0.140 4.669 4.527 0.005 0.000 0.296 265 F C 2.200 178.028 175.800 0.047 0.000 1.099 265 F CA 0.634 58.648 58.000 0.023 0.000 1.427 265 F CB -0.240 38.774 39.000 0.023 0.000 1.079 265 F HN 0.117 nan 8.300 nan 0.000 0.536 266 A N 0.128 123.060 122.820 0.187 0.000 1.940 266 A HA -0.266 4.057 4.320 0.005 0.000 0.219 266 A C 2.267 179.912 177.584 0.102 0.000 1.176 266 A CA 1.981 54.108 52.037 0.150 0.000 0.631 266 A CB -0.692 18.372 19.000 0.108 0.000 0.814 266 A HN 0.350 nan 8.150 nan 0.000 0.446 267 K N -0.409 120.015 120.400 0.039 0.000 2.026 267 K HA -0.083 4.240 4.320 0.005 0.000 0.208 267 K C 1.849 178.470 176.600 0.034 0.000 1.048 267 K CA 1.524 57.818 56.287 0.012 0.000 0.929 267 K CB -0.292 32.187 32.500 -0.035 0.000 0.713 267 K HN 0.219 nan 8.250 nan 0.000 0.439 268 V N 1.384 121.317 119.914 0.032 0.000 2.233 268 V HA -0.293 3.830 4.120 0.005 0.000 0.247 268 V C 2.424 178.595 176.094 0.128 0.000 1.050 268 V CA 2.178 64.519 62.300 0.068 0.000 1.010 268 V CB -0.822 31.061 31.823 0.100 0.000 0.637 268 V HN 0.537 nan 8.190 nan 0.000 0.444 269 A N 0.488 123.417 122.820 0.182 0.000 2.024 269 A HA -0.222 4.101 4.320 0.005 0.000 0.220 269 A C 2.512 180.248 177.584 0.253 0.000 1.164 269 A CA 2.227 54.392 52.037 0.214 0.000 0.643 269 A CB -0.766 18.389 19.000 0.259 0.000 0.806 269 A HN 0.735 nan 8.150 nan 0.000 0.451 270 S N -0.384 115.436 115.700 0.200 0.000 2.419 270 S HA -0.112 4.361 4.470 0.005 0.000 0.233 270 S C 1.713 176.400 174.600 0.145 0.000 1.016 270 S CA 1.336 59.635 58.200 0.165 0.000 0.974 270 S CB -0.834 62.399 63.200 0.054 0.000 0.786 270 S HN 0.261 nan 8.310 nan 0.000 0.492 271 V N 3.073 123.057 119.914 0.117 0.000 2.237 271 V HA -0.179 3.944 4.120 0.005 0.000 0.245 271 V C 2.605 178.769 176.094 0.116 0.000 1.046 271 V CA 2.220 64.575 62.300 0.092 0.000 1.007 271 V CB -1.054 30.810 31.823 0.068 0.000 0.638 271 V HN 0.494 nan 8.190 nan 0.000 0.445 272 N N -0.515 118.263 118.700 0.129 0.000 2.244 272 N HA -0.107 4.636 4.740 0.005 0.000 0.183 272 N C 1.607 177.233 175.510 0.193 0.000 1.016 272 N CA 1.013 54.138 53.050 0.126 0.000 0.866 272 N CB -0.493 38.045 38.487 0.085 0.000 0.980 272 N HN 0.401 nan 8.380 nan 0.000 0.430 273 F N 2.062 122.050 119.950 0.064 0.000 2.126 273 F HA -0.152 4.377 4.527 0.004 0.000 0.299 273 F C 2.207 178.042 175.800 0.059 0.000 1.096 273 F CA 1.175 59.220 58.000 0.075 0.000 1.255 273 F CB -0.828 38.218 39.000 0.077 0.000 0.997 273 F HN -0.000 nan 8.300 nan 0.000 0.479 274 T N -0.002 114.706 114.554 0.258 0.000 2.777 274 T HA -0.162 4.191 4.350 0.005 0.000 0.266 274 T C 1.978 176.755 174.700 0.128 0.000 1.040 274 T CA 1.443 63.611 62.100 0.114 0.000 1.141 274 T CB -0.150 68.738 68.868 0.033 0.000 0.868 274 T HN 0.197 nan 8.240 nan 0.000 0.444 275 K N 0.880 121.360 120.400 0.134 0.000 2.063 275 K HA -0.002 4.321 4.320 0.005 0.000 0.208 275 K C 2.216 178.910 176.600 0.157 0.000 1.048 275 K CA 1.076 57.435 56.287 0.120 0.000 0.928 275 K CB -0.399 32.160 32.500 0.100 0.000 0.713 275 K HN 0.274 nan 8.250 nan 0.000 0.442 276 L N 0.703 122.040 121.223 0.190 0.000 2.017 276 L HA -0.196 4.147 4.340 0.005 0.000 0.208 276 L C 2.392 179.445 176.870 0.304 0.000 1.073 276 L CA 1.213 56.185 54.840 0.220 0.000 0.745 276 L CB -0.421 41.752 42.059 0.190 0.000 0.894 276 L HN 0.168 nan 8.230 nan 0.000 0.432 277 I N -0.364 120.391 120.570 0.308 0.000 2.226 277 I HA -0.283 3.890 4.170 0.005 0.000 0.245 277 I C 2.501 178.794 176.117 0.293 0.000 1.100 277 I CA 1.374 62.850 61.300 0.293 0.000 1.374 277 I CB -0.274 37.768 38.000 0.070 0.000 1.057 277 I HN 0.288 nan 8.210 nan 0.000 0.413 278 E N 0.811 121.121 120.200 0.183 0.000 2.051 278 E HA -0.214 4.139 4.350 0.005 0.000 0.192 278 E C 2.347 179.057 176.600 0.184 0.000 0.991 278 E CA 1.331 57.817 56.400 0.144 0.000 0.799 278 E CB -0.204 29.546 29.700 0.084 0.000 0.748 278 E HN 0.523 nan 8.360 nan 0.000 0.449 279 A N 0.876 123.817 122.820 0.202 0.000 1.930 279 A HA -0.163 4.160 4.320 0.005 0.000 0.217 279 A C 1.945 179.679 177.584 0.249 0.000 1.175 279 A CA 0.889 53.039 52.037 0.188 0.000 0.627 279 A CB -0.636 18.465 19.000 0.167 0.000 0.815 279 A HN 0.322 nan 8.150 nan 0.000 0.443 280 F N 0.505 120.561 119.950 0.177 0.000 2.146 280 F HA -0.106 4.426 4.527 0.008 0.000 0.298 280 F C 1.879 177.813 175.800 0.225 0.000 1.096 280 F CA 1.631 59.762 58.000 0.218 0.000 1.275 280 F CB -0.191 39.008 39.000 0.332 0.000 1.008 280 F HN 0.133 nan 8.300 nan 0.000 0.480 281 L N 0.170 121.614 121.223 0.368 0.000 2.046 281 L HA -0.224 4.119 4.340 0.005 0.000 0.208 281 L C 2.409 179.331 176.870 0.087 0.000 1.077 281 L CA 1.534 56.507 54.840 0.220 0.000 0.747 281 L CB -0.650 41.560 42.059 0.252 0.000 0.896 281 L HN 0.079 nan 8.230 nan 0.000 0.432 282 K N -0.162 120.294 120.400 0.092 0.000 2.147 282 K HA -0.147 4.176 4.320 0.005 0.000 0.205 282 K C 2.256 178.867 176.600 0.019 0.000 1.049 282 K CA 1.643 57.961 56.287 0.053 0.000 0.936 282 K CB -0.177 32.359 32.500 0.060 0.000 0.722 282 K HN 0.362 nan 8.250 nan 0.000 0.446 283 S N 0.613 116.312 115.700 -0.002 0.000 2.453 283 S HA -0.007 4.466 4.470 0.005 0.000 0.231 283 S C 1.565 176.112 174.600 -0.089 0.000 1.005 283 S CA 0.695 58.869 58.200 -0.043 0.000 0.949 283 S CB 0.113 63.280 63.200 -0.055 0.000 0.774 283 S HN 0.071 nan 8.310 nan 0.000 0.510 284 K N 1.347 121.680 120.400 -0.112 0.000 2.367 284 K HA 0.470 4.793 4.320 0.005 0.000 0.194 284 K C 1.057 177.643 176.600 -0.024 0.000 1.027 284 K CA 0.478 56.712 56.287 -0.089 0.000 1.075 284 K CB -0.158 32.281 32.500 -0.101 0.000 0.845 284 K HN 0.506 nan 8.250 nan 0.000 0.529 285 A N 0.000 122.815 122.820 -0.008 0.000 2.254 285 A HA 0.000 4.323 4.320 0.005 0.000 0.244 285 A CA 0.000 52.040 52.037 0.005 0.000 0.836 285 A CB 0.000 19.009 19.000 0.016 0.000 0.831 285 A HN 0.000 nan 8.150 nan 0.000 0.486