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 1hr8_1_D DATA FIRST_RESID 20 DATA SEQUENCE ASQIPGTRTS KLPNGLTIAT EYIPNTSSAT VGIFVDAGSR AENVKNNGTA DATA SEQUENCE HFLQHLAFKG TQNRPQQGIE LEIENIGSHL NAYTSRENTV YYAKSLQEDI DATA SEQUENCE PKAVDILSDI LTKSVLDNSA IERERDVIIR ESEEVDKMYD EVVFDHLHEI DATA SEQUENCE TYKDQPLGRT ILGPIKNIKS ITRTDLKDYI TKNYKGDRMV LAGAGAVDHE DATA SEQUENCE KLVQYAQKYF GHVPKSESPV PLGSPRGPLP VFCRGERFIK ENTLPTTHIA DATA SEQUENCE IALEGVSWSA PDYFVALATQ AIVGNWDRAI GTGTNSPSPL AVAASQNGSL DATA SEQUENCE ANSYMSFSTS YADSGLWGMY IVTDSNEHNV RLIVNEILKE WKRIKSGKIS DATA SEQUENCE DAEVNRAKAQ LKAALLLSLD GSTAIVEDIG RQVVTTGKRL SPEEVFEQVD DATA SEQUENCE KITKDDIIMW ANYRLQNKPV SMVALGNTST VPNVSYIEEK LNQ 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.588 177.584 0.006 0.000 1.274 20 A CA 0.000 52.038 52.037 0.002 0.000 0.836 20 A CB 0.000 19.001 19.000 0.001 0.000 0.831 21 S N -1.853 113.851 115.700 0.006 0.000 4.848 21 S HA 0.530 5.000 4.470 -0.000 0.000 0.151 21 S C -0.910 173.699 174.600 0.014 0.000 1.055 21 S CA 0.832 59.038 58.200 0.011 0.000 1.208 21 S CB -0.010 63.193 63.200 0.004 0.000 2.035 21 S HN 2.013 nan 8.310 nan 0.000 0.792 22 Q N 1.616 121.419 119.800 0.006 0.000 2.867 22 Q HA -0.069 4.271 4.340 -0.000 0.000 0.141 22 Q C -0.504 175.504 176.000 0.013 0.000 1.519 22 Q CA 1.120 56.926 55.803 0.005 0.000 0.471 22 Q CB -1.552 27.189 28.738 0.005 0.000 0.652 22 Q HN 0.943 nan 8.270 nan 0.000 0.319 23 I N 0.612 121.184 120.570 0.003 0.000 2.517 23 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 23 I C -1.390 174.735 176.117 0.015 0.000 1.106 23 I CA -1.973 59.329 61.300 0.004 0.000 1.402 23 I CB -0.068 37.923 38.000 -0.015 0.000 1.399 23 I HN 0.238 nan 8.210 nan 0.000 0.535 24 P HA 0.115 nan 4.420 nan 0.000 0.261 24 P C 0.367 177.683 177.300 0.026 0.000 1.183 24 P CA 0.168 63.300 63.100 0.053 0.000 0.761 24 P CB 0.605 32.362 31.700 0.095 0.000 0.785 25 G N 1.770 110.580 108.800 0.016 0.000 2.568 25 G HA2 0.482 4.442 3.960 -0.000 0.000 0.293 25 G HA3 0.482 4.442 3.960 -0.000 0.000 0.293 25 G C -0.854 174.042 174.900 -0.007 0.000 1.347 25 G CA -0.496 44.602 45.100 -0.003 0.000 1.039 25 G HN 0.375 nan 8.290 nan 0.000 0.523 26 T N 1.665 116.203 114.554 -0.025 0.000 2.743 26 T HA 0.406 4.756 4.350 -0.000 0.000 0.292 26 T C 0.048 174.699 174.700 -0.082 0.000 0.972 26 T CA -0.490 61.589 62.100 -0.035 0.000 0.967 26 T CB 0.845 69.693 68.868 -0.034 0.000 0.926 26 T HN 0.274 nan 8.240 nan 0.000 0.459 27 R N 2.587 123.004 120.500 -0.140 0.000 2.390 27 R HA 0.544 4.884 4.340 -0.000 0.000 0.291 27 R C -0.169 175.947 176.300 -0.306 0.000 1.070 27 R CA -0.373 55.512 56.100 -0.358 0.000 1.014 27 R CB 0.680 30.535 30.300 -0.741 0.000 1.007 27 R HN 0.512 nan 8.270 nan 0.000 0.466 28 T N 0.575 114.997 114.554 -0.221 0.000 2.900 28 T HA 0.487 4.837 4.350 -0.000 0.000 0.295 28 T C -0.590 174.168 174.700 0.097 0.000 1.044 28 T CA -0.531 61.571 62.100 0.003 0.000 0.995 28 T CB 1.989 70.850 68.868 -0.012 0.000 1.072 28 T HN 0.434 nan 8.240 nan 0.000 0.473 29 S N 1.437 117.247 115.700 0.183 0.000 2.541 29 S HA 0.576 5.046 4.470 -0.000 0.000 0.271 29 S C -1.186 173.450 174.600 0.060 0.000 1.133 29 S CA -0.903 57.381 58.200 0.140 0.000 0.876 29 S CB 2.192 65.517 63.200 0.209 0.000 1.105 29 S HN 0.574 nan 8.310 nan 0.000 0.470 30 K N 1.627 122.047 120.400 0.033 0.000 2.292 30 K HA 0.563 4.883 4.320 -0.000 0.000 0.257 30 K C -1.270 175.335 176.600 0.009 0.000 0.940 30 K CA -0.713 55.582 56.287 0.012 0.000 0.811 30 K CB 0.976 33.480 32.500 0.007 0.000 1.120 30 K HN 0.338 nan 8.250 nan 0.000 0.428 31 L N 5.515 126.740 121.223 0.003 0.000 2.453 31 L HA 0.254 4.594 4.340 -0.000 0.000 0.261 31 L C -1.305 175.570 176.870 0.008 0.000 1.179 31 L CA -1.670 53.175 54.840 0.008 0.000 0.813 31 L CB 0.599 42.668 42.059 0.016 0.000 1.110 31 L HN 0.618 nan 8.230 nan 0.000 0.466 32 P HA -0.180 nan 4.420 nan 0.000 0.217 32 P C 0.486 177.792 177.300 0.009 0.000 1.148 32 P CA 1.341 64.447 63.100 0.009 0.000 0.828 32 P CB -0.101 31.605 31.700 0.009 0.000 0.783 33 N N -0.853 117.854 118.700 0.013 0.000 2.449 33 N HA 0.047 4.787 4.740 -0.000 0.000 0.191 33 N C 1.365 176.877 175.510 0.004 0.000 1.161 33 N CA 0.929 53.985 53.050 0.010 0.000 0.863 33 N CB -0.863 37.632 38.487 0.014 0.000 0.980 33 N HN 0.284 nan 8.380 nan 0.000 0.458 34 G N -0.533 108.268 108.800 0.001 0.000 2.254 34 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.225 34 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.225 34 G C -0.192 174.699 174.900 -0.016 0.000 1.003 34 G CA 0.071 45.167 45.100 -0.005 0.000 0.622 34 G HN 0.486 nan 8.290 nan 0.000 0.507 35 L N 3.043 124.253 121.223 -0.021 0.000 2.525 35 L HA 0.560 4.900 4.340 -0.000 0.000 0.278 35 L C 0.510 177.353 176.870 -0.044 0.000 1.218 35 L CA 0.919 55.730 54.840 -0.049 0.000 0.878 35 L CB 0.640 42.660 42.059 -0.065 0.000 1.127 35 L HN 0.199 nan 8.230 nan 0.000 0.492 36 T N 6.238 120.758 114.554 -0.057 0.000 2.867 36 T HA 0.566 4.916 4.350 -0.000 0.000 0.282 36 T C -0.294 174.377 174.700 -0.049 0.000 1.000 36 T CA -0.364 61.712 62.100 -0.041 0.000 1.042 36 T CB 1.131 69.974 68.868 -0.043 0.000 0.973 36 T HN 0.327 nan 8.240 nan 0.000 0.465 37 I N 2.648 123.212 120.570 -0.011 0.000 2.382 37 I HA 0.571 4.741 4.170 -0.000 0.000 0.285 37 I C 0.024 176.200 176.117 0.098 0.000 1.007 37 I CA -1.070 60.228 61.300 -0.003 0.000 1.142 37 I CB 0.548 38.515 38.000 -0.056 0.000 1.289 37 I HN 0.693 nan 8.210 nan 0.000 0.453 38 A N 4.561 127.414 122.820 0.054 0.000 2.331 38 A HA 0.871 5.191 4.320 -0.000 0.000 0.320 38 A C -0.230 177.407 177.584 0.087 0.000 1.138 38 A CA -0.441 51.636 52.037 0.067 0.000 0.790 38 A CB 1.433 20.409 19.000 -0.039 0.000 1.206 38 A HN 0.607 nan 8.150 nan 0.000 0.470 39 T N 1.244 115.881 114.554 0.138 0.000 2.912 39 T HA 0.519 4.869 4.350 -0.000 0.000 0.299 39 T C -1.285 173.469 174.700 0.090 0.000 1.052 39 T CA -0.371 61.820 62.100 0.152 0.000 0.996 39 T CB 1.514 70.586 68.868 0.340 0.000 1.070 39 T HN 0.702 nan 8.240 nan 0.000 0.465 40 E N 2.264 122.516 120.200 0.087 0.000 2.244 40 E HA 0.291 4.641 4.350 -0.000 0.000 0.260 40 E C -1.585 175.084 176.600 0.115 0.000 0.884 40 E CA -0.655 55.792 56.400 0.078 0.000 0.777 40 E CB 1.239 30.958 29.700 0.030 0.000 1.197 40 E HN 0.633 nan 8.360 nan 0.000 0.416 41 Y N 5.574 125.890 120.300 0.027 0.000 2.346 41 Y HA 0.275 4.825 4.550 -0.000 0.000 0.330 41 Y C -0.615 175.298 175.900 0.021 0.000 1.178 41 Y CA -0.174 57.945 58.100 0.031 0.000 1.331 41 Y CB 0.559 39.038 38.460 0.031 0.000 1.253 41 Y HN 0.376 nan 8.280 nan 0.000 0.529 42 I N 8.630 128.753 120.570 -0.745 0.000 2.411 42 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 42 I C -2.529 173.053 176.117 -0.891 0.000 1.012 42 I CA -2.163 58.798 61.300 -0.565 0.000 1.119 42 I CB 1.402 39.231 38.000 -0.286 0.000 1.261 42 I HN 0.498 nan 8.210 nan 0.000 0.448 43 P HA 0.102 nan 4.420 nan 0.000 0.269 43 P C -0.194 177.011 177.300 -0.157 0.000 1.215 43 P CA 0.143 63.079 63.100 -0.274 0.000 0.780 43 P CB 0.253 31.961 31.700 0.014 0.000 0.898 44 N N -1.431 117.242 118.700 -0.046 0.000 2.738 44 N HA -0.123 4.617 4.740 -0.000 0.000 0.249 44 N C -0.641 174.842 175.510 -0.045 0.000 1.047 44 N CA 0.586 53.624 53.050 -0.021 0.000 0.707 44 N CB -1.268 37.210 38.487 -0.014 0.000 0.937 44 N HN 0.630 nan 8.380 nan 0.000 0.545 45 T N -4.481 110.038 114.554 -0.059 0.000 2.896 45 T HA 0.645 4.995 4.350 -0.000 0.000 0.297 45 T C 0.323 175.020 174.700 -0.005 0.000 1.108 45 T CA -0.675 61.396 62.100 -0.048 0.000 1.004 45 T CB 2.281 71.090 68.868 -0.097 0.000 1.159 45 T HN -0.081 nan 8.240 nan 0.000 0.499 46 S N 0.436 116.141 115.700 0.009 0.000 2.900 46 S HA 0.420 4.890 4.470 -0.000 0.000 0.253 46 S C 0.215 174.834 174.600 0.031 0.000 1.029 46 S CA -0.278 57.940 58.200 0.029 0.000 1.096 46 S CB 0.131 63.348 63.200 0.028 0.000 1.067 46 S HN 1.106 nan 8.310 nan 0.000 0.610 47 S N 0.728 116.443 115.700 0.025 0.000 2.661 47 S HA 0.989 5.459 4.470 -0.000 0.000 0.285 47 S C -0.643 173.978 174.600 0.035 0.000 1.138 47 S CA -0.564 57.658 58.200 0.036 0.000 0.855 47 S CB 2.106 65.330 63.200 0.041 0.000 1.136 47 S HN 0.472 nan 8.310 nan 0.000 0.484 48 A N 0.357 123.208 122.820 0.053 0.000 2.557 48 A HA 0.872 5.192 4.320 -0.000 0.000 0.292 48 A C -0.974 176.662 177.584 0.086 0.000 1.139 48 A CA -0.821 51.252 52.037 0.059 0.000 0.665 48 A CB 1.110 20.148 19.000 0.063 0.000 1.285 48 A HN 0.911 nan 8.150 nan 0.000 0.433 49 T N 0.458 115.069 114.554 0.095 0.000 2.861 49 T HA 0.625 4.975 4.350 -0.000 0.000 0.287 49 T C -1.170 173.616 174.700 0.144 0.000 1.003 49 T CA -0.324 61.858 62.100 0.137 0.000 0.977 49 T CB 1.399 70.346 68.868 0.131 0.000 0.996 49 T HN 0.893 nan 8.240 nan 0.000 0.448 50 V N 1.797 121.817 119.914 0.176 0.000 2.588 50 V HA 0.933 5.053 4.120 -0.000 0.000 0.304 50 V C 0.261 176.498 176.094 0.238 0.000 1.042 50 V CA -0.695 61.709 62.300 0.173 0.000 0.877 50 V CB 2.015 33.916 31.823 0.130 0.000 0.996 50 V HN 1.082 nan 8.190 nan 0.000 0.425 51 G N 2.852 111.815 108.800 0.272 0.000 2.682 51 G HA2 0.672 4.632 3.960 -0.000 0.000 0.300 51 G HA3 0.672 4.632 3.960 -0.000 0.000 0.300 51 G C -1.940 173.132 174.900 0.287 0.000 1.391 51 G CA -0.648 44.631 45.100 0.299 0.000 0.990 51 G HN 0.568 nan 8.290 nan 0.000 0.501 52 I N 1.073 121.710 120.570 0.111 0.000 2.321 52 I HA 0.714 4.884 4.170 -0.000 0.000 0.291 52 I C -1.480 174.620 176.117 -0.028 0.000 0.998 52 I CA -1.778 59.551 61.300 0.049 0.000 1.227 52 I CB 0.537 38.519 38.000 -0.031 0.000 1.368 52 I HN 0.216 nan 8.210 nan 0.000 0.466 53 F N 6.731 126.619 119.950 -0.104 0.000 2.426 53 F HA 0.575 5.102 4.527 -0.000 0.000 0.348 53 F C -0.241 175.493 175.800 -0.109 0.000 1.124 53 F CA -0.804 57.139 58.000 -0.096 0.000 1.008 53 F CB 1.679 40.624 39.000 -0.090 0.000 1.139 53 F HN 0.046 nan 8.300 nan 0.000 0.452 54 V N 2.135 122.059 119.914 0.017 0.000 2.444 54 V HA 0.192 4.312 4.120 -0.000 0.000 0.294 54 V C -0.479 175.636 176.094 0.035 0.000 1.022 54 V CA -0.979 61.302 62.300 -0.031 0.000 0.850 54 V CB 1.752 33.464 31.823 -0.184 0.000 0.992 54 V HN 0.620 nan 8.190 nan 0.000 0.426 55 D N 4.193 124.619 120.400 0.042 0.000 2.489 55 D HA 0.460 5.100 4.640 -0.000 0.000 0.237 55 D C 0.404 176.753 176.300 0.081 0.000 1.212 55 D CA 0.808 54.848 54.000 0.067 0.000 1.058 55 D CB 0.615 41.444 40.800 0.048 0.000 1.098 55 D HN 0.666 nan 8.370 nan 0.000 0.509 56 A N 2.341 125.238 122.820 0.128 0.000 2.017 56 A HA 0.802 5.122 4.320 -0.000 0.000 0.194 56 A C 1.192 178.921 177.584 0.240 0.000 1.985 56 A CA 0.337 52.489 52.037 0.191 0.000 1.584 56 A CB -0.403 18.794 19.000 0.328 0.000 1.244 56 A HN 1.035 nan 8.150 nan 0.000 0.587 57 G N -0.737 108.246 108.800 0.305 0.000 2.894 57 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.247 57 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.247 57 G C 0.874 175.921 174.900 0.245 0.000 1.442 57 G CA 0.810 46.055 45.100 0.241 0.000 0.897 57 G HN 1.964 nan 8.290 nan 0.000 0.550 58 S N -0.460 115.337 115.700 0.162 0.000 2.465 58 S HA -0.192 4.278 4.470 -0.000 0.000 0.241 58 S C 2.064 176.726 174.600 0.104 0.000 1.000 58 S CA 1.716 59.993 58.200 0.128 0.000 0.964 58 S CB -0.237 63.005 63.200 0.069 0.000 0.763 58 S HN 1.337 nan 8.310 nan 0.000 0.512 59 R N 0.923 121.467 120.500 0.074 0.000 2.339 59 R HA 0.350 4.690 4.340 -0.000 0.000 0.199 59 R C 1.626 177.958 176.300 0.054 0.000 1.018 59 R CA 0.791 56.904 56.100 0.022 0.000 1.036 59 R CB -0.399 29.879 30.300 -0.038 0.000 0.899 59 R HN 0.427 nan 8.270 nan 0.000 0.473 60 A N 0.627 123.519 122.820 0.119 0.000 2.348 60 A HA 0.148 4.468 4.320 -0.000 0.000 0.224 60 A C -0.016 177.654 177.584 0.144 0.000 1.227 60 A CA -0.325 51.770 52.037 0.097 0.000 0.885 60 A CB 0.131 19.169 19.000 0.064 0.000 0.933 60 A HN 0.456 nan 8.150 nan 0.000 0.506 61 E N 0.362 120.681 120.200 0.198 0.000 2.330 61 E HA 0.420 4.770 4.350 -0.000 0.000 0.256 61 E C -0.599 176.062 176.600 0.101 0.000 1.146 61 E CA -0.695 55.822 56.400 0.195 0.000 0.945 61 E CB 0.459 30.271 29.700 0.187 0.000 1.182 61 E HN 0.591 nan 8.360 nan 0.000 0.480 62 N N -2.052 116.698 118.700 0.083 0.000 2.966 62 N HA 0.185 4.925 4.740 -0.000 0.000 0.314 62 N C 0.347 175.884 175.510 0.045 0.000 1.397 62 N CA -0.748 52.334 53.050 0.052 0.000 0.776 62 N CB 0.286 38.799 38.487 0.043 0.000 1.576 62 N HN 0.159 nan 8.380 nan 0.000 0.592 63 V N -0.360 119.574 119.914 0.033 0.000 2.332 63 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 63 V C 1.652 177.761 176.094 0.026 0.000 1.055 63 V CA 1.600 63.917 62.300 0.028 0.000 1.038 63 V CB -0.682 31.155 31.823 0.022 0.000 0.651 63 V HN 0.618 nan 8.190 nan 0.000 0.450 64 K N -0.200 120.214 120.400 0.024 0.000 2.379 64 K HA 0.080 4.400 4.320 -0.000 0.000 0.194 64 K C 1.723 178.335 176.600 0.020 0.000 1.031 64 K CA 0.353 56.651 56.287 0.018 0.000 1.037 64 K CB -0.321 32.187 32.500 0.013 0.000 0.824 64 K HN 0.383 nan 8.250 nan 0.000 0.516 65 N N 1.636 120.357 118.700 0.034 0.000 2.368 65 N HA -0.079 4.661 4.740 -0.000 0.000 0.176 65 N C 0.119 175.656 175.510 0.045 0.000 1.021 65 N CA 0.085 53.163 53.050 0.046 0.000 0.888 65 N CB -0.147 38.389 38.487 0.082 0.000 0.995 65 N HN 0.198 nan 8.380 nan 0.000 0.437 66 N N -0.233 118.496 118.700 0.049 0.000 2.047 66 N HA -0.091 4.649 4.740 -0.000 0.000 0.292 66 N C 0.544 176.084 175.510 0.051 0.000 1.356 66 N CA 0.904 53.983 53.050 0.048 0.000 0.836 66 N CB -0.113 38.396 38.487 0.036 0.000 1.113 66 N HN 0.491 nan 8.380 nan 0.000 0.495 67 G N 1.799 110.634 108.800 0.059 0.000 2.211 67 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.201 67 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.201 67 G C 0.950 175.925 174.900 0.125 0.000 0.997 67 G CA 0.291 45.453 45.100 0.103 0.000 0.652 67 G HN 0.580 nan 8.290 nan 0.000 0.500 68 T N 1.509 116.065 114.554 0.002 0.000 2.622 68 T HA 0.082 4.432 4.350 -0.000 0.000 0.266 68 T C 2.807 177.381 174.700 -0.210 0.000 1.047 68 T CA 2.837 64.868 62.100 -0.114 0.000 1.159 68 T CB -0.629 68.097 68.868 -0.236 0.000 0.863 68 T HN 1.275 nan 8.240 nan 0.000 0.422 69 A N 1.494 124.028 122.820 -0.477 0.000 1.927 69 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 69 A C 2.160 179.759 177.584 0.025 0.000 1.185 69 A CA 2.304 54.123 52.037 -0.363 0.000 0.639 69 A CB -1.095 17.817 19.000 -0.147 0.000 0.820 69 A HN 0.776 nan 8.150 nan 0.000 0.451 70 H N -2.482 116.603 119.070 0.025 0.000 2.363 70 H HA -0.121 4.435 4.556 -0.000 0.000 0.301 70 H C 1.983 177.421 175.328 0.183 0.000 1.074 70 H CA 1.719 57.829 56.048 0.103 0.000 1.354 70 H CB -0.306 29.502 29.762 0.077 0.000 1.397 70 H HN 0.433 nan 8.280 nan 0.000 0.516 71 F N 1.501 121.399 119.950 -0.087 0.000 2.126 71 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 71 F C 2.614 178.386 175.800 -0.048 0.000 1.096 71 F CA 1.091 59.016 58.000 -0.125 0.000 1.255 71 F CB -0.617 38.340 39.000 -0.071 0.000 0.997 71 F HN 0.107 nan 8.300 nan 0.000 0.479 72 L N -0.294 121.071 121.223 0.237 0.000 2.012 72 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 72 L C 2.639 179.662 176.870 0.256 0.000 1.073 72 L CA 1.946 56.911 54.840 0.209 0.000 0.748 72 L CB -0.827 41.318 42.059 0.142 0.000 0.891 72 L HN 0.253 nan 8.230 nan 0.000 0.431 73 Q N -0.665 119.272 119.800 0.229 0.000 2.077 73 Q HA -0.283 4.057 4.340 -0.000 0.000 0.206 73 Q C 2.178 178.323 176.000 0.242 0.000 0.989 73 Q CA 1.855 57.807 55.803 0.249 0.000 0.853 73 Q CB -0.160 28.592 28.738 0.023 0.000 0.907 73 Q HN 0.591 nan 8.270 nan 0.000 0.418 74 H N -0.470 118.592 119.070 -0.014 0.000 2.293 74 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 74 H C 2.152 177.564 175.328 0.140 0.000 1.082 74 H CA 1.500 57.532 56.048 -0.025 0.000 1.308 74 H CB 0.162 29.761 29.762 -0.273 0.000 1.375 74 H HN 0.248 nan 8.280 nan 0.000 0.495 75 L N 0.772 122.153 121.223 0.264 0.000 2.131 75 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 75 L C 2.747 179.724 176.870 0.178 0.000 1.092 75 L CA 1.296 56.267 54.840 0.219 0.000 0.759 75 L CB -1.115 41.079 42.059 0.225 0.000 0.903 75 L HN 0.192 nan 8.230 nan 0.000 0.435 76 A N -1.362 121.569 122.820 0.185 0.000 2.032 76 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 76 A C 1.908 179.412 177.584 -0.134 0.000 1.165 76 A CA 1.546 53.587 52.037 0.005 0.000 0.645 76 A CB -0.857 18.138 19.000 -0.008 0.000 0.807 76 A HN 0.389 nan 8.150 nan 0.000 0.453 77 F N -0.707 119.268 119.950 0.042 0.000 2.765 77 F HA 0.144 4.671 4.527 -0.000 0.000 0.302 77 F C 1.631 177.434 175.800 0.005 0.000 1.111 77 F CA 0.462 58.469 58.000 0.011 0.000 1.359 77 F CB 0.466 39.460 39.000 -0.010 0.000 1.097 77 F HN -0.019 nan 8.300 nan 0.000 0.577 78 K N 0.433 120.926 120.400 0.155 0.000 2.444 78 K HA 0.378 4.698 4.320 -0.000 0.000 0.193 78 K C 0.754 177.385 176.600 0.051 0.000 1.024 78 K CA 0.548 56.895 56.287 0.100 0.000 1.077 78 K CB -0.108 32.452 32.500 0.099 0.000 0.833 78 K HN 0.237 nan 8.250 nan 0.000 0.517 79 G N 0.853 109.666 108.800 0.021 0.000 2.435 79 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.603 79 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.603 79 G C -0.559 174.325 174.900 -0.025 0.000 1.496 79 G CA -0.498 44.599 45.100 -0.005 0.000 0.896 79 G HN 0.070 nan 8.290 nan 0.000 0.657 80 T N -1.510 113.019 114.554 -0.041 0.000 2.883 80 T HA 0.612 4.962 4.350 -0.000 0.000 0.284 80 T C 1.166 175.841 174.700 -0.041 0.000 1.041 80 T CA -0.176 61.894 62.100 -0.051 0.000 1.007 80 T CB 1.859 70.680 68.868 -0.080 0.000 1.220 80 T HN 0.589 nan 8.240 nan 0.000 0.552 81 Q N 0.137 119.911 119.800 -0.043 0.000 2.439 81 Q HA -0.009 4.331 4.340 -0.000 0.000 0.211 81 Q C 1.237 177.213 176.000 -0.040 0.000 0.978 81 Q CA 0.950 56.731 55.803 -0.037 0.000 0.897 81 Q CB -0.133 28.581 28.738 -0.039 0.000 0.956 81 Q HN 0.520 nan 8.270 nan 0.000 0.483 82 N N -0.106 118.565 118.700 -0.048 0.000 2.317 82 N HA 0.118 4.858 4.740 -0.000 0.000 0.199 82 N C -0.271 175.213 175.510 -0.043 0.000 1.145 82 N CA 0.261 53.284 53.050 -0.046 0.000 0.882 82 N CB 0.924 39.378 38.487 -0.054 0.000 1.113 82 N HN 0.060 nan 8.380 nan 0.000 0.486 83 R N 1.224 121.696 120.500 -0.047 0.000 2.538 83 R HA 0.381 4.721 4.340 -0.000 0.000 0.292 83 R C -2.696 173.585 176.300 -0.032 0.000 1.008 83 R CA -1.389 54.686 56.100 -0.042 0.000 0.896 83 R CB 2.737 33.003 30.300 -0.055 0.000 1.187 83 R HN -0.016 nan 8.270 nan 0.000 0.440 84 P HA -0.022 nan 4.420 nan 0.000 0.274 84 P C -0.077 177.221 177.300 -0.004 0.000 1.246 84 P CA -0.287 62.807 63.100 -0.010 0.000 0.795 84 P CB 1.085 32.781 31.700 -0.007 0.000 1.006 85 Q N 0.645 120.451 119.800 0.009 0.000 1.967 85 Q HA -0.277 4.063 4.340 -0.000 0.000 0.210 85 Q C 2.101 178.114 176.000 0.022 0.000 1.005 85 Q CA 1.975 57.794 55.803 0.025 0.000 0.862 85 Q CB -0.493 28.269 28.738 0.040 0.000 0.939 85 Q HN 0.450 nan 8.270 nan 0.000 0.417 86 Q N -0.629 119.180 119.800 0.016 0.000 2.376 86 Q HA -0.157 4.183 4.340 -0.000 0.000 0.211 86 Q C 1.703 177.704 176.000 0.002 0.000 0.986 86 Q CA 1.318 57.127 55.803 0.010 0.000 0.886 86 Q CB -0.249 28.492 28.738 0.005 0.000 0.927 86 Q HN 0.584 nan 8.270 nan 0.000 0.457 87 G N 0.842 109.640 108.800 -0.004 0.000 2.394 87 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 87 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 87 G C 1.421 176.310 174.900 -0.019 0.000 1.165 87 G CA 0.600 45.691 45.100 -0.014 0.000 0.784 87 G HN 0.343 nan 8.290 nan 0.000 0.535 88 I N 0.822 121.382 120.570 -0.017 0.000 2.142 88 I HA -0.174 3.996 4.170 -0.000 0.000 0.240 88 I C 2.788 178.901 176.117 -0.006 0.000 1.078 88 I CA 1.431 62.717 61.300 -0.023 0.000 1.343 88 I CB -0.384 37.604 38.000 -0.020 0.000 1.046 88 I HN 0.268 nan 8.210 nan 0.000 0.405 89 E N 0.788 120.997 120.200 0.015 0.000 2.021 89 E HA -0.269 4.081 4.350 -0.000 0.000 0.200 89 E C 2.281 178.875 176.600 -0.010 0.000 1.015 89 E CA 1.291 57.700 56.400 0.014 0.000 0.824 89 E CB -0.353 29.358 29.700 0.019 0.000 0.762 89 E HN 0.347 nan 8.360 nan 0.000 0.454 90 L N 1.411 122.626 121.223 -0.012 0.000 2.079 90 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 90 L C 2.306 179.159 176.870 -0.029 0.000 1.081 90 L CA 1.810 56.639 54.840 -0.019 0.000 0.752 90 L CB -0.621 41.429 42.059 -0.015 0.000 0.896 90 L HN 0.241 nan 8.230 nan 0.000 0.433 91 E N -0.520 119.661 120.200 -0.031 0.000 2.077 91 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 91 E C 2.241 178.810 176.600 -0.051 0.000 0.989 91 E CA 0.937 57.313 56.400 -0.040 0.000 0.800 91 E CB 0.174 29.847 29.700 -0.045 0.000 0.746 91 E HN 0.348 nan 8.360 nan 0.000 0.452 92 I N 1.514 122.052 120.570 -0.052 0.000 2.202 92 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 92 I C 2.155 178.215 176.117 -0.094 0.000 1.091 92 I CA 1.417 62.675 61.300 -0.071 0.000 1.368 92 I CB -1.027 36.940 38.000 -0.056 0.000 1.058 92 I HN 0.203 nan 8.210 nan 0.000 0.410 93 E N 0.509 120.663 120.200 -0.077 0.000 2.204 93 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 93 E C 1.649 178.207 176.600 -0.070 0.000 0.989 93 E CA 0.637 56.986 56.400 -0.085 0.000 0.824 93 E CB -0.069 29.599 29.700 -0.054 0.000 0.756 93 E HN 0.477 nan 8.360 nan 0.000 0.477 94 N N 0.898 119.565 118.700 -0.055 0.000 2.354 94 N HA -0.066 4.673 4.740 -0.000 0.000 0.179 94 N C 1.802 177.284 175.510 -0.046 0.000 1.021 94 N CA 0.703 53.728 53.050 -0.043 0.000 0.887 94 N CB 0.106 38.573 38.487 -0.033 0.000 0.974 94 N HN 0.361 nan 8.380 nan 0.000 0.437 95 I N -3.933 116.602 120.570 -0.058 0.000 3.904 95 I HA 0.407 4.577 4.170 -0.000 0.000 0.333 95 I C 0.746 176.822 176.117 -0.068 0.000 1.361 95 I CA -0.196 61.073 61.300 -0.053 0.000 1.116 95 I CB -0.195 37.775 38.000 -0.051 0.000 1.028 95 I HN -0.110 nan 8.210 nan 0.000 0.398 96 G N 1.806 110.547 108.800 -0.099 0.000 2.273 96 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.280 96 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.280 96 G C 0.074 174.839 174.900 -0.225 0.000 1.047 96 G CA 0.541 45.555 45.100 -0.144 0.000 0.869 96 G HN 0.513 nan 8.290 nan 0.000 0.502 97 S N -0.532 115.019 115.700 -0.249 0.000 2.745 97 S HA 0.839 5.309 4.470 -0.000 0.000 0.292 97 S C -0.069 174.244 174.600 -0.479 0.000 1.127 97 S CA -0.719 57.345 58.200 -0.226 0.000 1.007 97 S CB 1.089 64.232 63.200 -0.095 0.000 1.165 97 S HN 0.446 nan 8.310 nan 0.000 0.544 98 H N -0.100 118.974 119.070 0.007 0.000 2.806 98 H HA 0.556 5.112 4.556 -0.000 0.000 0.367 98 H C -1.514 173.792 175.328 -0.036 0.000 1.136 98 H CA -0.588 55.458 56.048 -0.004 0.000 1.178 98 H CB 1.734 31.505 29.762 0.014 0.000 1.718 98 H HN 0.233 nan 8.280 nan 0.000 0.540 99 L N 2.842 124.100 121.223 0.058 0.000 2.410 99 L HA 0.449 4.788 4.340 -0.000 0.000 0.270 99 L C -0.768 176.065 176.870 -0.062 0.000 0.983 99 L CA -0.276 54.561 54.840 -0.006 0.000 0.822 99 L CB 1.402 43.521 42.059 0.100 0.000 1.285 99 L HN 0.616 nan 8.230 nan 0.000 0.409 100 N N 2.396 120.892 118.700 -0.340 0.000 2.825 100 N HA 0.906 5.646 4.740 -0.000 0.000 0.253 100 N C -1.880 173.449 175.510 -0.301 0.000 1.426 100 N CA -0.186 52.654 53.050 -0.349 0.000 0.851 100 N CB 2.620 40.812 38.487 -0.493 0.000 1.470 100 N HN 0.752 nan 8.380 nan 0.000 0.517 101 A N 0.447 123.218 122.820 -0.082 0.000 2.612 101 A HA 0.720 5.040 4.320 -0.000 0.000 0.293 101 A C -2.120 175.444 177.584 -0.033 0.000 1.075 101 A CA -0.526 51.405 52.037 -0.176 0.000 0.680 101 A CB 1.227 20.008 19.000 -0.364 0.000 1.279 101 A HN 0.670 nan 8.150 nan 0.000 0.411 102 Y N -2.096 118.088 120.300 -0.195 0.000 2.624 102 Y HA 0.842 5.392 4.550 -0.000 0.000 0.334 102 Y C -0.663 175.178 175.900 -0.100 0.000 1.155 102 Y CA -0.911 57.130 58.100 -0.098 0.000 1.046 102 Y CB 1.053 39.500 38.460 -0.021 0.000 1.316 102 Y HN 0.559 nan 8.280 nan 0.000 0.457 103 T N 2.260 116.935 114.554 0.203 0.000 2.861 103 T HA 0.675 5.025 4.350 -0.000 0.000 0.287 103 T C -0.647 174.187 174.700 0.224 0.000 1.003 103 T CA -0.588 61.608 62.100 0.160 0.000 0.977 103 T CB 1.424 70.392 68.868 0.167 0.000 0.996 103 T HN 0.955 nan 8.240 nan 0.000 0.448 104 S N 2.159 117.990 115.700 0.219 0.000 2.810 104 S HA 0.532 5.001 4.470 -0.000 0.000 0.315 104 S C 0.874 175.577 174.600 0.172 0.000 1.138 104 S CA -1.130 57.194 58.200 0.206 0.000 0.889 104 S CB 1.583 64.947 63.200 0.273 0.000 1.236 104 S HN 0.601 nan 8.310 nan 0.000 0.548 105 R N 0.301 120.903 120.500 0.170 0.000 2.189 105 R HA 0.071 4.411 4.340 -0.000 0.000 0.218 105 R C 1.634 178.009 176.300 0.125 0.000 1.074 105 R CA 1.324 57.487 56.100 0.105 0.000 0.991 105 R CB -0.167 30.148 30.300 0.025 0.000 0.883 105 R HN 0.718 nan 8.270 nan 0.000 0.457 106 E N -0.161 120.168 120.200 0.217 0.000 2.251 106 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 106 E C -0.269 176.442 176.600 0.184 0.000 0.964 106 E CA 0.444 56.974 56.400 0.216 0.000 0.868 106 E CB 0.381 30.281 29.700 0.333 0.000 0.828 106 E HN 0.373 nan 8.360 nan 0.000 0.481 107 N N -1.139 117.672 118.700 0.185 0.000 3.039 107 N HA 0.298 5.038 4.740 -0.000 0.000 0.257 107 N C -1.391 174.170 175.510 0.085 0.000 1.497 107 N CA -0.727 52.405 53.050 0.137 0.000 0.861 107 N CB 1.614 40.172 38.487 0.119 0.000 1.479 107 N HN -0.281 nan 8.380 nan 0.000 0.547 108 T N 0.148 114.714 114.554 0.019 0.000 2.841 108 T HA 0.693 5.043 4.350 -0.000 0.000 0.283 108 T C -1.104 173.426 174.700 -0.282 0.000 1.000 108 T CA -0.566 61.487 62.100 -0.078 0.000 0.977 108 T CB 1.330 70.276 68.868 0.130 0.000 0.979 108 T HN 0.287 nan 8.240 nan 0.000 0.446 109 V N 3.308 122.830 119.914 -0.653 0.000 2.638 109 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 109 V C -1.603 174.058 176.094 -0.722 0.000 1.052 109 V CA -0.983 60.807 62.300 -0.850 0.000 0.885 109 V CB 1.620 32.498 31.823 -1.574 0.000 0.999 109 V HN 0.858 nan 8.190 nan 0.000 0.424 110 Y N 4.648 124.755 120.300 -0.323 0.000 2.391 110 Y HA 0.787 5.336 4.550 -0.000 0.000 0.341 110 Y C -0.353 175.528 175.900 -0.033 0.000 0.965 110 Y CA -0.845 57.171 58.100 -0.141 0.000 1.067 110 Y CB 2.042 40.428 38.460 -0.124 0.000 1.199 110 Y HN 0.755 nan 8.280 nan 0.000 0.450 111 Y N 0.053 120.372 120.300 0.032 0.000 2.625 111 Y HA 0.972 5.522 4.550 -0.000 0.000 0.338 111 Y C -1.573 174.383 175.900 0.092 0.000 1.123 111 Y CA -1.954 56.174 58.100 0.047 0.000 1.046 111 Y CB 1.127 39.600 38.460 0.022 0.000 1.299 111 Y HN 0.690 nan 8.280 nan 0.000 0.464 112 A N 1.897 124.838 122.820 0.202 0.000 2.475 112 A HA 0.810 5.130 4.320 -0.000 0.000 0.301 112 A C -1.636 176.076 177.584 0.212 0.000 1.059 112 A CA -1.258 50.849 52.037 0.117 0.000 0.710 112 A CB 1.792 20.825 19.000 0.055 0.000 1.288 112 A HN 0.698 nan 8.150 nan 0.000 0.408 113 K N 1.011 121.530 120.400 0.198 0.000 2.292 113 K HA 0.726 5.046 4.320 -0.000 0.000 0.257 113 K C -0.667 176.019 176.600 0.144 0.000 0.940 113 K CA -0.303 56.105 56.287 0.201 0.000 0.811 113 K CB 1.963 34.613 32.500 0.250 0.000 1.120 113 K HN 0.946 nan 8.250 nan 0.000 0.428 114 S N 1.432 117.192 115.700 0.100 0.000 2.611 114 S HA 0.462 4.932 4.470 -0.000 0.000 0.268 114 S C -1.013 173.614 174.600 0.045 0.000 1.156 114 S CA -1.091 57.140 58.200 0.053 0.000 0.817 114 S CB 0.436 63.644 63.200 0.014 0.000 1.122 114 S HN 0.254 nan 8.310 nan 0.000 0.466 115 L N 2.501 123.739 121.223 0.026 0.000 2.467 115 L HA 0.270 4.610 4.340 -0.000 0.000 0.270 115 L C 2.414 179.298 176.870 0.023 0.000 1.205 115 L CA 0.064 54.919 54.840 0.026 0.000 0.828 115 L CB 0.050 42.118 42.059 0.016 0.000 1.101 115 L HN 0.971 nan 8.230 nan 0.000 0.479 116 Q N 0.701 120.521 119.800 0.033 0.000 2.152 116 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 116 Q C 1.106 177.121 176.000 0.025 0.000 0.985 116 Q CA 2.154 57.981 55.803 0.040 0.000 0.863 116 Q CB -0.321 28.452 28.738 0.058 0.000 0.904 116 Q HN 0.773 nan 8.270 nan 0.000 0.422 117 E N 1.587 121.798 120.200 0.018 0.000 2.160 117 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 117 E C 1.080 177.668 176.600 -0.021 0.000 0.991 117 E CA 1.467 57.872 56.400 0.008 0.000 0.810 117 E CB -0.010 29.695 29.700 0.008 0.000 0.742 117 E HN 0.503 nan 8.360 nan 0.000 0.466 118 D N 0.120 120.503 120.400 -0.028 0.000 2.328 118 D HA 0.008 4.648 4.640 -0.000 0.000 0.221 118 D C 1.366 177.614 176.300 -0.087 0.000 1.072 118 D CA 0.055 54.020 54.000 -0.057 0.000 0.850 118 D CB 0.200 40.972 40.800 -0.046 0.000 0.922 118 D HN 0.116 nan 8.370 nan 0.000 0.516 119 I N 2.291 122.813 120.570 -0.081 0.000 2.118 119 I HA -0.204 3.966 4.170 -0.000 0.000 0.241 119 I C -0.363 175.621 176.117 -0.220 0.000 1.070 119 I CA 1.454 62.696 61.300 -0.097 0.000 1.327 119 I CB -2.523 35.446 38.000 -0.052 0.000 1.034 119 I HN 0.055 nan 8.210 nan 0.000 0.405 120 P HA -0.214 nan 4.420 nan 0.000 0.214 120 P C 1.670 178.749 177.300 -0.369 0.000 1.163 120 P CA 1.735 64.459 63.100 -0.626 0.000 0.883 120 P CB -0.103 31.044 31.700 -0.923 0.000 0.788 121 K N 0.799 121.048 120.400 -0.252 0.000 2.127 121 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 121 K C 2.093 178.554 176.600 -0.232 0.000 1.047 121 K CA 1.973 58.132 56.287 -0.214 0.000 0.927 121 K CB -1.314 31.107 32.500 -0.132 0.000 0.716 121 K HN 0.043 nan 8.250 nan 0.000 0.450 122 A N -0.117 122.596 122.820 -0.179 0.000 1.873 122 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 122 A C 2.348 179.853 177.584 -0.132 0.000 1.186 122 A CA 1.823 53.787 52.037 -0.121 0.000 0.616 122 A CB -0.765 18.204 19.000 -0.053 0.000 0.823 122 A HN 0.126 nan 8.150 nan 0.000 0.442 123 V N 0.812 120.637 119.914 -0.150 0.000 2.343 123 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 123 V C 2.405 178.305 176.094 -0.323 0.000 1.051 123 V CA 2.396 64.662 62.300 -0.058 0.000 1.036 123 V CB -0.855 31.008 31.823 0.067 0.000 0.654 123 V HN 0.710 nan 8.190 nan 0.000 0.451 124 D N 0.646 120.583 120.400 -0.772 0.000 2.108 124 D HA -0.204 4.436 4.640 -0.000 0.000 0.190 124 D C 1.971 177.964 176.300 -0.513 0.000 0.995 124 D CA 1.996 55.313 54.000 -1.137 0.000 0.834 124 D CB -0.313 39.846 40.800 -1.068 0.000 0.967 124 D HN 0.403 nan 8.370 nan 0.000 0.446 125 I N 0.084 120.447 120.570 -0.344 0.000 2.264 125 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 125 I C 2.574 178.565 176.117 -0.211 0.000 1.111 125 I CA 0.566 61.725 61.300 -0.235 0.000 1.382 125 I CB -0.258 37.637 38.000 -0.176 0.000 1.060 125 I HN 0.144 nan 8.210 nan 0.000 0.418 126 L N 0.437 121.569 121.223 -0.151 0.000 1.994 126 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 126 L C 2.914 179.708 176.870 -0.127 0.000 1.071 126 L CA 1.923 56.720 54.840 -0.071 0.000 0.745 126 L CB -0.737 41.392 42.059 0.116 0.000 0.892 126 L HN 0.373 nan 8.230 nan 0.000 0.431 127 S N -0.872 114.659 115.700 -0.282 0.000 2.383 127 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 127 S C 1.669 176.076 174.600 -0.322 0.000 1.030 127 S CA 1.627 59.431 58.200 -0.661 0.000 1.002 127 S CB -0.546 61.888 63.200 -1.277 0.000 0.829 127 S HN 0.411 nan 8.310 nan 0.000 0.467 128 D N 1.607 121.844 120.400 -0.271 0.000 2.104 128 D HA -0.032 4.608 4.640 -0.000 0.000 0.194 128 D C 1.751 177.941 176.300 -0.184 0.000 0.994 128 D CA 1.488 55.372 54.000 -0.195 0.000 0.830 128 D CB -0.409 40.280 40.800 -0.185 0.000 0.959 128 D HN 0.537 nan 8.370 nan 0.000 0.452 129 I N -0.179 120.245 120.570 -0.243 0.000 2.394 129 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 129 I C 2.199 178.117 176.117 -0.331 0.000 1.136 129 I CA 0.294 61.412 61.300 -0.303 0.000 1.425 129 I CB -0.050 37.692 38.000 -0.430 0.000 1.079 129 I HN 0.121 nan 8.210 nan 0.000 0.425 130 L N 0.454 121.473 121.223 -0.340 0.000 2.044 130 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 130 L C 2.519 179.404 176.870 0.026 0.000 1.075 130 L CA 2.397 57.067 54.840 -0.283 0.000 0.747 130 L CB -0.576 41.343 42.059 -0.233 0.000 0.903 130 L HN 0.363 nan 8.230 nan 0.000 0.435 131 T N -4.915 109.661 114.554 0.036 0.000 3.015 131 T HA 0.087 4.437 4.350 -0.000 0.000 0.250 131 T C 1.267 176.007 174.700 0.066 0.000 1.057 131 T CA 0.056 62.232 62.100 0.128 0.000 1.066 131 T CB -0.114 68.893 68.868 0.232 0.000 0.959 131 T HN 0.218 nan 8.240 nan 0.000 0.488 132 K N 2.844 123.241 120.400 -0.005 0.000 2.699 132 K HA 0.292 4.612 4.320 -0.000 0.000 0.210 132 K C -0.195 176.380 176.600 -0.042 0.000 1.076 132 K CA -0.297 55.973 56.287 -0.027 0.000 1.109 132 K CB 0.681 33.144 32.500 -0.062 0.000 0.862 132 K HN 0.430 nan 8.250 nan 0.000 0.470 133 S N -0.424 115.253 115.700 -0.037 0.000 2.548 133 S HA 0.083 4.553 4.470 -0.000 0.000 0.277 133 S C 1.597 176.187 174.600 -0.016 0.000 1.315 133 S CA -0.861 57.318 58.200 -0.037 0.000 1.050 133 S CB 1.685 64.865 63.200 -0.034 0.000 0.918 133 S HN -0.064 nan 8.310 nan 0.000 0.497 134 V N 3.098 123.004 119.914 -0.012 0.000 2.255 134 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 134 V C 1.297 177.394 176.094 0.004 0.000 1.051 134 V CA 1.562 63.859 62.300 -0.004 0.000 1.018 134 V CB -1.419 30.404 31.823 -0.000 0.000 0.641 134 V HN 0.954 nan 8.190 nan 0.000 0.445 135 L N 0.512 121.747 121.223 0.019 0.000 3.533 135 L HA -0.185 4.155 4.340 -0.000 0.000 0.477 135 L C 0.063 176.945 176.870 0.021 0.000 1.306 135 L CA 0.052 54.909 54.840 0.027 0.000 0.850 135 L CB -1.821 40.243 42.059 0.009 0.000 1.654 135 L HN 0.494 nan 8.230 nan 0.000 0.863 136 D N 0.263 120.680 120.400 0.028 0.000 2.458 136 D HA 0.069 4.708 4.640 -0.000 0.000 0.243 136 D C 1.289 177.605 176.300 0.026 0.000 1.146 136 D CA 0.445 54.458 54.000 0.022 0.000 0.877 136 D CB 0.613 41.427 40.800 0.024 0.000 1.176 136 D HN 0.298 nan 8.370 nan 0.000 0.461 137 N N 1.595 120.303 118.700 0.014 0.000 2.149 137 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 137 N C 1.558 177.082 175.510 0.024 0.000 1.019 137 N CA 0.920 53.977 53.050 0.011 0.000 0.857 137 N CB 0.023 38.511 38.487 0.002 0.000 0.997 137 N HN 0.364 nan 8.380 nan 0.000 0.426 138 S N 0.548 116.263 115.700 0.025 0.000 2.355 138 S HA -0.069 4.401 4.470 -0.000 0.000 0.222 138 S C 2.035 176.662 174.600 0.045 0.000 1.031 138 S CA 1.108 59.325 58.200 0.029 0.000 0.993 138 S CB -0.273 62.941 63.200 0.023 0.000 0.859 138 S HN 0.384 nan 8.310 nan 0.000 0.453 139 A N 1.821 124.673 122.820 0.053 0.000 1.865 139 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 139 A C 2.159 179.812 177.584 0.116 0.000 1.191 139 A CA 1.680 53.761 52.037 0.074 0.000 0.623 139 A CB -0.987 18.059 19.000 0.076 0.000 0.826 139 A HN 0.639 nan 8.150 nan 0.000 0.444 140 I N -0.271 120.376 120.570 0.129 0.000 2.248 140 I HA -0.254 3.915 4.170 -0.000 0.000 0.248 140 I C 2.349 178.591 176.117 0.207 0.000 1.107 140 I CA 1.421 62.841 61.300 0.200 0.000 1.373 140 I CB -0.396 37.637 38.000 0.055 0.000 1.055 140 I HN 0.335 nan 8.210 nan 0.000 0.418 141 E N 0.648 120.914 120.200 0.111 0.000 2.112 141 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 141 E C 2.272 178.921 176.600 0.081 0.000 0.979 141 E CA 0.787 57.241 56.400 0.090 0.000 0.814 141 E CB -0.177 29.552 29.700 0.049 0.000 0.762 141 E HN 0.484 nan 8.360 nan 0.000 0.460 142 R N 0.666 121.205 120.500 0.065 0.000 2.092 142 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 142 R C 2.165 178.477 176.300 0.019 0.000 1.119 142 R CA 1.040 57.162 56.100 0.037 0.000 0.970 142 R CB -0.052 30.266 30.300 0.031 0.000 0.864 142 R HN 0.000 nan 8.270 nan 0.000 0.440 143 E N 0.865 121.082 120.200 0.028 0.000 2.204 143 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 143 E C 1.686 178.179 176.600 -0.178 0.000 0.989 143 E CA 1.122 57.466 56.400 -0.093 0.000 0.824 143 E CB 0.084 29.713 29.700 -0.118 0.000 0.756 143 E HN 0.204 nan 8.360 nan 0.000 0.477 144 R N 0.444 120.961 120.500 0.029 0.000 2.117 144 R HA -0.162 4.178 4.340 -0.000 0.000 0.243 144 R C 2.015 178.296 176.300 -0.031 0.000 1.143 144 R CA 1.482 57.621 56.100 0.065 0.000 0.968 144 R CB -0.426 29.969 30.300 0.158 0.000 0.863 144 R HN 0.271 nan 8.270 nan 0.000 0.444 145 D N 0.588 120.970 120.400 -0.031 0.000 2.123 145 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 145 D C 1.922 178.180 176.300 -0.069 0.000 0.976 145 D CA 0.967 54.946 54.000 -0.035 0.000 0.831 145 D CB 0.258 41.047 40.800 -0.017 0.000 0.974 145 D HN 0.004 nan 8.370 nan 0.000 0.469 146 V N 1.936 121.787 119.914 -0.105 0.000 2.255 146 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 146 V C 2.647 178.644 176.094 -0.162 0.000 1.051 146 V CA 1.119 63.347 62.300 -0.119 0.000 1.018 146 V CB -0.478 31.264 31.823 -0.135 0.000 0.641 146 V HN 0.263 nan 8.190 nan 0.000 0.445 147 I N -0.205 120.193 120.570 -0.287 0.000 2.264 147 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 147 I C 2.405 178.456 176.117 -0.111 0.000 1.111 147 I CA 1.557 62.699 61.300 -0.264 0.000 1.382 147 I CB -1.226 36.548 38.000 -0.376 0.000 1.060 147 I HN 0.237 nan 8.210 nan 0.000 0.418 148 I N 0.561 121.082 120.570 -0.082 0.000 2.202 148 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 148 I C 2.707 178.802 176.117 -0.037 0.000 1.091 148 I CA 1.199 62.475 61.300 -0.040 0.000 1.368 148 I CB -1.235 36.751 38.000 -0.022 0.000 1.058 148 I HN 0.189 nan 8.210 nan 0.000 0.410 149 R N 0.913 121.389 120.500 -0.040 0.000 2.096 149 R HA -0.231 4.109 4.340 -0.000 0.000 0.240 149 R C 2.291 178.573 176.300 -0.030 0.000 1.139 149 R CA 1.875 57.957 56.100 -0.030 0.000 0.952 149 R CB -0.339 29.944 30.300 -0.029 0.000 0.854 149 R HN 0.392 nan 8.270 nan 0.000 0.436 150 E N -0.853 119.327 120.200 -0.033 0.000 2.085 150 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 150 E C 1.836 178.412 176.600 -0.039 0.000 0.994 150 E CA 1.486 57.872 56.400 -0.023 0.000 0.801 150 E CB -0.139 29.563 29.700 0.005 0.000 0.743 150 E HN 0.267 nan 8.360 nan 0.000 0.453 151 S N 0.103 115.776 115.700 -0.045 0.000 2.368 151 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 151 S C 1.678 176.257 174.600 -0.034 0.000 1.030 151 S CA 1.485 59.658 58.200 -0.046 0.000 0.999 151 S CB -0.208 62.970 63.200 -0.036 0.000 0.844 151 S HN 0.303 nan 8.310 nan 0.000 0.459 152 E N 0.061 120.245 120.200 -0.027 0.000 2.204 152 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 152 E C 2.041 178.621 176.600 -0.033 0.000 0.990 152 E CA 0.959 57.346 56.400 -0.022 0.000 0.821 152 E CB 0.013 29.703 29.700 -0.017 0.000 0.750 152 E HN 0.476 nan 8.360 nan 0.000 0.477 153 E N 0.131 120.307 120.200 -0.040 0.000 2.112 153 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 153 E C 2.271 178.829 176.600 -0.070 0.000 0.979 153 E CA 0.468 56.837 56.400 -0.052 0.000 0.814 153 E CB -0.122 29.551 29.700 -0.044 0.000 0.762 153 E HN 0.114 nan 8.360 nan 0.000 0.460 154 V N 2.403 122.280 119.914 -0.062 0.000 2.427 154 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 154 V C 1.572 177.625 176.094 -0.068 0.000 1.051 154 V CA 1.712 63.972 62.300 -0.067 0.000 1.048 154 V CB -0.451 31.337 31.823 -0.059 0.000 0.666 154 V HN 0.129 nan 8.190 nan 0.000 0.456 155 D N 0.187 120.559 120.400 -0.047 0.000 2.309 155 D HA -0.137 4.503 4.640 -0.000 0.000 0.212 155 D C 1.975 178.227 176.300 -0.081 0.000 0.968 155 D CA 0.987 54.974 54.000 -0.022 0.000 0.882 155 D CB -0.077 40.726 40.800 0.006 0.000 0.918 155 D HN 0.486 nan 8.370 nan 0.000 0.503 156 K N -0.463 119.841 120.400 -0.160 0.000 2.393 156 K HA 0.186 4.506 4.320 -0.000 0.000 0.193 156 K C 0.603 176.864 176.600 -0.565 0.000 1.026 156 K CA 0.069 56.170 56.287 -0.310 0.000 1.064 156 K CB 0.442 32.828 32.500 -0.190 0.000 0.833 156 K HN 0.069 nan 8.250 nan 0.000 0.521 157 M N 1.487 120.863 119.600 -0.372 0.000 2.206 157 M HA 0.169 4.649 4.480 -0.000 0.000 0.353 157 M C -0.282 175.851 176.300 -0.277 0.000 1.242 157 M CA -0.475 54.626 55.300 -0.332 0.000 1.179 157 M CB 0.472 32.980 32.600 -0.153 0.000 1.374 157 M HN -0.023 nan 8.290 nan 0.000 0.427 158 Y N 1.120 121.341 120.300 -0.132 0.000 2.193 158 Y HA -0.302 4.248 4.550 -0.000 0.000 0.285 158 Y C 2.260 178.073 175.900 -0.145 0.000 1.166 158 Y CA 1.760 59.706 58.100 -0.256 0.000 1.181 158 Y CB -0.830 37.176 38.460 -0.757 0.000 0.976 158 Y HN 0.665 nan 8.280 nan 0.000 0.520 159 D N 0.073 120.524 120.400 0.084 0.000 2.104 159 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 159 D C 1.585 177.908 176.300 0.039 0.000 0.994 159 D CA 1.528 55.519 54.000 -0.015 0.000 0.830 159 D CB -0.600 40.158 40.800 -0.070 0.000 0.959 159 D HN 0.324 nan 8.370 nan 0.000 0.452 160 E N 0.615 120.849 120.200 0.058 0.000 2.070 160 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 160 E C 2.571 179.226 176.600 0.091 0.000 1.004 160 E CA 0.824 57.268 56.400 0.073 0.000 0.805 160 E CB -0.425 29.275 29.700 -0.001 0.000 0.744 160 E HN 0.265 nan 8.360 nan 0.000 0.451 161 V N 1.247 121.207 119.914 0.077 0.000 2.255 161 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 161 V C 2.647 178.855 176.094 0.191 0.000 1.051 161 V CA 1.543 63.929 62.300 0.145 0.000 1.018 161 V CB -0.624 31.291 31.823 0.154 0.000 0.641 161 V HN 0.062 nan 8.190 nan 0.000 0.445 162 V N -0.674 119.275 119.914 0.058 0.000 2.287 162 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 162 V C 2.213 178.267 176.094 -0.066 0.000 1.053 162 V CA 2.312 64.584 62.300 -0.047 0.000 1.027 162 V CB -0.781 30.948 31.823 -0.157 0.000 0.646 162 V HN 0.457 nan 8.190 nan 0.000 0.447 163 F N 0.221 120.190 119.950 0.031 0.000 2.293 163 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 163 F C 2.271 178.150 175.800 0.132 0.000 1.086 163 F CA 1.326 59.349 58.000 0.039 0.000 1.375 163 F CB -0.605 38.347 39.000 -0.080 0.000 1.045 163 F HN 0.212 nan 8.300 nan 0.000 0.516 164 D N -0.996 119.535 120.400 0.218 0.000 2.117 164 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 164 D C 2.047 178.407 176.300 0.100 0.000 0.982 164 D CA 1.431 55.491 54.000 0.100 0.000 0.828 164 D CB -0.414 40.383 40.800 -0.005 0.000 0.967 164 D HN 0.330 nan 8.370 nan 0.000 0.464 165 H N -0.108 119.011 119.070 0.082 0.000 2.389 165 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 165 H C 1.888 177.249 175.328 0.054 0.000 1.081 165 H CA 0.606 56.684 56.048 0.051 0.000 1.345 165 H CB -0.076 29.693 29.762 0.012 0.000 1.393 165 H HN 0.017 nan 8.280 nan 0.000 0.520 166 L N -0.093 121.252 121.223 0.203 0.000 2.083 166 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 166 L C 1.734 178.651 176.870 0.078 0.000 1.083 166 L CA 1.825 56.737 54.840 0.120 0.000 0.752 166 L CB -0.387 41.767 42.059 0.159 0.000 0.899 166 L HN 0.260 nan 8.230 nan 0.000 0.433 167 H N -0.868 118.263 119.070 0.102 0.000 2.389 167 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 167 H C 2.182 177.563 175.328 0.087 0.000 1.081 167 H CA 1.580 57.712 56.048 0.140 0.000 1.345 167 H CB 0.122 30.003 29.762 0.199 0.000 1.393 167 H HN 0.478 nan 8.280 nan 0.000 0.520 168 E N 0.438 120.731 120.200 0.155 0.000 2.051 168 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 168 E C 2.025 178.639 176.600 0.024 0.000 0.991 168 E CA 1.589 58.033 56.400 0.074 0.000 0.799 168 E CB -0.028 29.680 29.700 0.014 0.000 0.748 168 E HN 0.667 nan 8.360 nan 0.000 0.449 169 I N -2.243 118.317 120.570 -0.017 0.000 2.716 169 I HA -0.018 4.152 4.170 -0.000 0.000 0.259 169 I C 1.860 177.859 176.117 -0.197 0.000 1.172 169 I CA 0.886 62.142 61.300 -0.074 0.000 1.478 169 I CB -0.164 37.796 38.000 -0.067 0.000 1.104 169 I HN -0.094 nan 8.210 nan 0.000 0.439 170 T N 0.467 114.821 114.554 -0.334 0.000 2.857 170 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 170 T C 0.446 174.760 174.700 -0.643 0.000 1.048 170 T CA 1.376 63.049 62.100 -0.712 0.000 1.139 170 T CB -0.300 67.982 68.868 -0.978 0.000 0.874 170 T HN 0.345 nan 8.240 nan 0.000 0.455 171 Y N 1.697 121.901 120.300 -0.159 0.000 2.813 171 Y HA 0.499 5.049 4.550 -0.000 0.000 0.378 171 Y C 0.324 176.194 175.900 -0.049 0.000 1.023 171 Y CA -1.808 56.241 58.100 -0.085 0.000 1.567 171 Y CB -0.287 38.144 38.460 -0.048 0.000 1.492 171 Y HN -0.129 nan 8.280 nan 0.000 0.533 172 K N 2.095 122.514 120.400 0.032 0.000 2.441 172 K HA -0.127 4.193 4.320 -0.000 0.000 0.273 172 K C 0.293 176.923 176.600 0.051 0.000 1.090 172 K CA 0.949 57.252 56.287 0.027 0.000 1.158 172 K CB -0.267 32.232 32.500 -0.002 0.000 0.847 172 K HN 0.473 nan 8.250 nan 0.000 0.483 173 D N 2.594 123.022 120.400 0.047 0.000 2.811 173 D HA -0.226 4.414 4.640 -0.000 0.000 0.231 173 D C -0.584 175.743 176.300 0.046 0.000 1.157 173 D CA 1.062 55.086 54.000 0.041 0.000 0.716 173 D CB -0.696 40.123 40.800 0.032 0.000 1.077 173 D HN 0.691 nan 8.370 nan 0.000 0.428 174 Q N -1.409 118.428 119.800 0.061 0.000 2.378 174 Q HA 0.367 4.707 4.340 -0.000 0.000 0.276 174 Q C -1.802 174.205 176.000 0.012 0.000 1.083 174 Q CA -1.807 54.019 55.803 0.040 0.000 0.856 174 Q CB 1.626 30.398 28.738 0.058 0.000 1.383 174 Q HN -0.191 nan 8.270 nan 0.000 0.458 175 P HA -0.179 nan 4.420 nan 0.000 0.215 175 P C 0.931 178.190 177.300 -0.070 0.000 1.157 175 P CA 1.063 64.144 63.100 -0.033 0.000 0.874 175 P CB 0.219 31.895 31.700 -0.040 0.000 0.790 176 L N -1.009 120.105 121.223 -0.182 0.000 2.353 176 L HA 0.007 4.347 4.340 -0.000 0.000 0.220 176 L C 2.181 179.056 176.870 0.008 0.000 1.133 176 L CA 1.611 56.276 54.840 -0.292 0.000 0.798 176 L CB -1.603 39.941 42.059 -0.858 0.000 0.922 176 L HN 0.005 nan 8.230 nan 0.000 0.445 177 G N -1.417 107.438 108.800 0.091 0.000 2.813 177 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.209 177 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.209 177 G C 0.932 175.900 174.900 0.114 0.000 1.150 177 G CA -0.266 44.950 45.100 0.193 0.000 0.785 177 G HN 0.245 nan 8.290 nan 0.000 0.535 178 R N 0.410 120.944 120.500 0.056 0.000 2.532 178 R HA 0.469 4.809 4.340 -0.000 0.000 0.272 178 R C 0.579 176.881 176.300 0.003 0.000 1.032 178 R CA -0.229 55.886 56.100 0.025 0.000 1.089 178 R CB 0.786 31.098 30.300 0.020 0.000 1.098 178 R HN 0.183 nan 8.270 nan 0.000 0.526 179 T N -1.906 112.637 114.554 -0.019 0.000 2.816 179 T HA 0.239 4.589 4.350 -0.000 0.000 0.282 179 T C 1.494 176.173 174.700 -0.035 0.000 0.993 179 T CA -0.624 61.448 62.100 -0.047 0.000 0.994 179 T CB 0.599 69.429 68.868 -0.063 0.000 1.025 179 T HN 0.477 nan 8.240 nan 0.000 0.529 180 I N 0.230 120.767 120.570 -0.055 0.000 2.333 180 I HA -0.023 4.147 4.170 -0.000 0.000 0.246 180 I C 2.228 178.306 176.117 -0.066 0.000 1.106 180 I CA 0.656 61.933 61.300 -0.037 0.000 1.411 180 I CB -0.355 37.617 38.000 -0.047 0.000 1.082 180 I HN 0.451 nan 8.210 nan 0.000 0.420 181 L N 0.611 121.741 121.223 -0.155 0.000 2.093 181 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 181 L C 1.179 178.036 176.870 -0.022 0.000 1.085 181 L CA 1.449 56.182 54.840 -0.178 0.000 0.755 181 L CB -1.202 40.727 42.059 -0.216 0.000 0.904 181 L HN 0.439 nan 8.230 nan 0.000 0.435 182 G N -1.720 107.068 108.800 -0.020 0.000 2.756 182 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.678 182 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.678 182 G C -2.615 172.286 174.900 0.003 0.000 1.349 182 G CA -0.675 44.430 45.100 0.008 0.000 0.847 182 G HN 0.096 nan 8.290 nan 0.000 0.548 183 P HA 0.372 nan 4.420 nan 0.000 0.272 183 P C 1.515 178.826 177.300 0.019 0.000 1.223 183 P CA -0.776 62.328 63.100 0.007 0.000 0.784 183 P CB 0.465 32.170 31.700 0.008 0.000 0.923 184 I N 1.149 121.728 120.570 0.015 0.000 2.208 184 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 184 I C 2.170 178.305 176.117 0.029 0.000 1.097 184 I CA 1.803 63.116 61.300 0.021 0.000 1.363 184 I CB -1.044 36.966 38.000 0.016 0.000 1.051 184 I HN 0.600 nan 8.210 nan 0.000 0.413 185 K N 1.294 121.708 120.400 0.023 0.000 2.034 185 K HA -0.275 4.045 4.320 -0.000 0.000 0.214 185 K C 1.837 178.453 176.600 0.026 0.000 1.051 185 K CA 2.457 58.757 56.287 0.022 0.000 0.931 185 K CB -0.110 32.400 32.500 0.017 0.000 0.715 185 K HN 0.230 nan 8.250 nan 0.000 0.446 186 N N 0.530 119.248 118.700 0.030 0.000 2.244 186 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 186 N C 1.712 177.259 175.510 0.061 0.000 1.016 186 N CA 1.089 54.160 53.050 0.034 0.000 0.866 186 N CB -0.067 38.441 38.487 0.035 0.000 0.980 186 N HN 0.269 nan 8.380 nan 0.000 0.430 187 I N 0.563 121.189 120.570 0.092 0.000 2.361 187 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 187 I C 1.620 177.832 176.117 0.158 0.000 1.133 187 I CA 1.130 62.533 61.300 0.172 0.000 1.413 187 I CB -0.059 38.015 38.000 0.124 0.000 1.073 187 I HN 0.121 nan 8.210 nan 0.000 0.424 188 K N 0.183 120.632 120.400 0.082 0.000 2.365 188 K HA 0.003 4.323 4.320 -0.000 0.000 0.197 188 K C 1.905 178.522 176.600 0.027 0.000 1.042 188 K CA 1.257 57.580 56.287 0.059 0.000 0.987 188 K CB 0.103 32.626 32.500 0.038 0.000 0.779 188 K HN 0.331 nan 8.250 nan 0.000 0.484 189 S N 0.021 115.726 115.700 0.010 0.000 2.523 189 S HA 0.168 4.638 4.470 -0.000 0.000 0.217 189 S C 0.732 175.294 174.600 -0.064 0.000 0.996 189 S CA -0.506 57.682 58.200 -0.020 0.000 0.921 189 S CB 0.092 63.286 63.200 -0.010 0.000 0.829 189 S HN -0.050 nan 8.310 nan 0.000 0.495 190 I N 4.516 125.022 120.570 -0.107 0.000 2.775 190 I HA 0.125 4.295 4.170 -0.000 0.000 0.290 190 I C 0.942 176.908 176.117 -0.252 0.000 1.203 190 I CA 0.722 61.892 61.300 -0.216 0.000 1.433 190 I CB -0.071 37.682 38.000 -0.412 0.000 1.354 190 I HN 0.413 nan 8.210 nan 0.000 0.579 191 T N 3.116 117.552 114.554 -0.196 0.000 2.932 191 T HA 0.390 4.740 4.350 -0.000 0.000 0.289 191 T C 1.004 175.607 174.700 -0.161 0.000 1.039 191 T CA -0.898 61.107 62.100 -0.158 0.000 1.024 191 T CB 2.041 70.854 68.868 -0.091 0.000 1.090 191 T HN 0.643 nan 8.240 nan 0.000 0.496 192 R N 0.465 120.889 120.500 -0.126 0.000 2.185 192 R HA -0.137 4.203 4.340 -0.000 0.000 0.247 192 R C 1.833 178.088 176.300 -0.075 0.000 1.159 192 R CA 2.209 58.250 56.100 -0.098 0.000 0.988 192 R CB -0.948 29.316 30.300 -0.061 0.000 0.871 192 R HN 0.829 nan 8.270 nan 0.000 0.458 193 T N 0.692 115.207 114.554 -0.065 0.000 2.737 193 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 193 T C 1.084 175.758 174.700 -0.043 0.000 1.038 193 T CA 1.344 63.417 62.100 -0.045 0.000 1.144 193 T CB -0.288 68.558 68.868 -0.036 0.000 0.866 193 T HN 0.328 nan 8.240 nan 0.000 0.434 194 D N 1.445 121.810 120.400 -0.058 0.000 2.116 194 D HA -0.080 4.560 4.640 -0.000 0.000 0.193 194 D C 2.204 178.488 176.300 -0.027 0.000 0.998 194 D CA 0.949 54.924 54.000 -0.042 0.000 0.836 194 D CB -0.416 40.338 40.800 -0.077 0.000 0.951 194 D HN 0.318 nan 8.370 nan 0.000 0.449 195 L N 0.637 121.812 121.223 -0.080 0.000 1.989 195 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 195 L C 2.474 179.329 176.870 -0.025 0.000 1.071 195 L CA 1.310 56.110 54.840 -0.067 0.000 0.749 195 L CB -0.458 41.539 42.059 -0.103 0.000 0.890 195 L HN -0.022 nan 8.230 nan 0.000 0.431 196 K N -0.313 120.064 120.400 -0.039 0.000 2.211 196 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 196 K C 1.647 178.223 176.600 -0.040 0.000 1.050 196 K CA 1.017 57.278 56.287 -0.044 0.000 0.945 196 K CB -0.100 32.377 32.500 -0.038 0.000 0.732 196 K HN 0.365 nan 8.250 nan 0.000 0.451 197 D N 0.079 120.471 120.400 -0.013 0.000 2.103 197 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 197 D C 1.763 178.058 176.300 -0.008 0.000 0.978 197 D CA 0.976 54.971 54.000 -0.010 0.000 0.829 197 D CB -0.193 40.610 40.800 0.005 0.000 0.981 197 D HN 0.152 nan 8.370 nan 0.000 0.464 198 Y N 1.912 122.156 120.300 -0.093 0.000 2.114 198 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 198 Y C 2.314 178.089 175.900 -0.208 0.000 1.165 198 Y CA 1.414 59.459 58.100 -0.092 0.000 1.148 198 Y CB -0.359 38.065 38.460 -0.060 0.000 0.972 198 Y HN -0.095 nan 8.280 nan 0.000 0.504 199 I N -0.980 119.500 120.570 -0.152 0.000 2.208 199 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 199 I C 2.230 178.122 176.117 -0.375 0.000 1.097 199 I CA 1.912 62.847 61.300 -0.608 0.000 1.363 199 I CB -0.731 36.984 38.000 -0.476 0.000 1.051 199 I HN 0.236 nan 8.210 nan 0.000 0.413 200 T N 0.429 114.876 114.554 -0.178 0.000 2.777 200 T HA -0.211 4.139 4.350 -0.000 0.000 0.266 200 T C 1.944 176.601 174.700 -0.072 0.000 1.040 200 T CA 1.470 63.517 62.100 -0.089 0.000 1.141 200 T CB -0.129 68.706 68.868 -0.055 0.000 0.868 200 T HN 0.320 nan 8.240 nan 0.000 0.444 201 K N 0.796 121.133 120.400 -0.105 0.000 2.031 201 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 201 K C 1.941 178.484 176.600 -0.095 0.000 1.049 201 K CA 1.260 57.488 56.287 -0.099 0.000 0.939 201 K CB 0.010 32.435 32.500 -0.124 0.000 0.717 201 K HN 0.202 nan 8.250 nan 0.000 0.438 202 N N -0.434 118.176 118.700 -0.150 0.000 2.387 202 N HA -0.071 4.669 4.740 -0.000 0.000 0.176 202 N C -0.048 175.589 175.510 0.212 0.000 1.022 202 N CA 0.473 53.500 53.050 -0.038 0.000 0.883 202 N CB 0.069 38.423 38.487 -0.221 0.000 1.019 202 N HN 0.127 nan 8.380 nan 0.000 0.435 203 Y N 2.658 122.927 120.300 -0.051 0.000 2.518 203 Y HA 0.126 4.676 4.550 -0.000 0.000 0.337 203 Y C 0.343 176.235 175.900 -0.012 0.000 1.261 203 Y CA -0.250 57.847 58.100 -0.004 0.000 1.856 203 Y CB -0.790 37.684 38.460 0.024 0.000 1.798 203 Y HN -0.300 nan 8.280 nan 0.000 0.440 204 K N -0.035 120.427 120.400 0.105 0.000 2.270 204 K HA 0.394 4.714 4.320 -0.000 0.000 0.255 204 K C 1.230 177.838 176.600 0.013 0.000 0.936 204 K CA -0.258 56.057 56.287 0.047 0.000 0.809 204 K CB 2.040 34.558 32.500 0.030 0.000 1.131 204 K HN 0.542 nan 8.250 nan 0.000 0.427 205 G N 2.490 111.293 108.800 0.005 0.000 2.556 205 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 205 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 205 G C 0.848 175.736 174.900 -0.020 0.000 1.156 205 G CA 1.422 46.515 45.100 -0.012 0.000 0.766 205 G HN 0.815 nan 8.290 nan 0.000 0.583 206 D N -0.050 120.344 120.400 -0.009 0.000 2.392 206 D HA -0.062 4.578 4.640 -0.000 0.000 0.228 206 D C 1.874 178.168 176.300 -0.010 0.000 1.003 206 D CA 0.401 54.395 54.000 -0.009 0.000 0.917 206 D CB -0.186 40.613 40.800 -0.002 0.000 0.890 206 D HN 0.350 nan 8.370 nan 0.000 0.532 207 R N -0.368 120.126 120.500 -0.011 0.000 2.543 207 R HA 0.307 4.647 4.340 -0.000 0.000 0.323 207 R C 0.216 176.502 176.300 -0.023 0.000 1.002 207 R CA -0.139 55.956 56.100 -0.008 0.000 1.106 207 R CB 0.475 30.779 30.300 0.006 0.000 1.280 207 R HN 0.292 nan 8.270 nan 0.000 0.549 208 M N -1.811 117.762 119.600 -0.044 0.000 2.593 208 M HA 0.584 5.064 4.480 -0.000 0.000 0.290 208 M C -1.035 175.221 176.300 -0.074 0.000 1.244 208 M CA -1.257 54.006 55.300 -0.063 0.000 0.857 208 M CB 2.432 34.959 32.600 -0.121 0.000 1.738 208 M HN -0.358 nan 8.290 nan 0.000 0.461 209 V N 2.029 121.912 119.914 -0.051 0.000 2.709 209 V HA 0.541 4.661 4.120 -0.000 0.000 0.308 209 V C -1.314 174.746 176.094 -0.057 0.000 1.062 209 V CA -0.670 61.585 62.300 -0.074 0.000 0.901 209 V CB 2.108 33.859 31.823 -0.120 0.000 1.003 209 V HN 0.781 nan 8.190 nan 0.000 0.425 210 L N 4.553 125.708 121.223 -0.114 0.000 2.277 210 L HA 0.865 5.205 4.340 -0.000 0.000 0.284 210 L C 0.216 177.072 176.870 -0.024 0.000 1.028 210 L CA 0.023 54.806 54.840 -0.094 0.000 0.835 210 L CB 0.770 42.713 42.059 -0.193 0.000 1.215 210 L HN 0.811 nan 8.230 nan 0.000 0.425 211 A N 3.493 126.335 122.820 0.037 0.000 2.317 211 A HA 0.932 5.252 4.320 -0.000 0.000 0.327 211 A C -0.047 177.583 177.584 0.076 0.000 1.178 211 A CA 0.079 52.110 52.037 -0.010 0.000 0.817 211 A CB 1.154 20.034 19.000 -0.199 0.000 1.189 211 A HN 0.848 nan 8.150 nan 0.000 0.489 212 G N -0.515 108.322 108.800 0.063 0.000 2.696 212 G HA2 0.833 4.793 3.960 -0.000 0.000 0.295 212 G HA3 0.833 4.793 3.960 -0.000 0.000 0.295 212 G C -0.914 174.032 174.900 0.077 0.000 1.398 212 G CA 0.099 45.252 45.100 0.088 0.000 0.920 212 G HN 1.822 nan 8.290 nan 0.000 0.492 213 A N -0.570 122.293 122.820 0.072 0.000 2.604 213 A HA 1.113 5.433 4.320 -0.000 0.000 0.295 213 A C 0.295 177.900 177.584 0.034 0.000 1.067 213 A CA 0.327 52.395 52.037 0.050 0.000 0.683 213 A CB 1.365 20.379 19.000 0.023 0.000 1.281 213 A HN 2.734 nan 8.150 nan 0.000 0.407 214 G N -0.504 108.289 108.800 -0.012 0.000 2.341 214 G HA2 0.467 4.427 3.960 -0.000 0.000 0.196 214 G HA3 0.467 4.427 3.960 -0.000 0.000 0.196 214 G C 0.381 175.244 174.900 -0.062 0.000 1.231 214 G CA 0.103 45.172 45.100 -0.052 0.000 1.155 214 G HN 2.306 nan 8.290 nan 0.000 0.529 215 A N 0.068 122.885 122.820 -0.005 0.000 2.981 215 A HA 0.585 4.905 4.320 -0.000 0.000 0.280 215 A C 0.134 177.823 177.584 0.175 0.000 1.743 215 A CA 0.597 52.690 52.037 0.093 0.000 1.430 215 A CB -0.754 18.294 19.000 0.079 0.000 1.085 215 A HN 1.737 nan 8.150 nan 0.000 0.597 216 V N 2.000 122.074 119.914 0.266 0.000 2.588 216 V HA 0.281 4.401 4.120 -0.000 0.000 0.304 216 V C -0.578 175.664 176.094 0.247 0.000 1.042 216 V CA -0.950 61.486 62.300 0.227 0.000 0.877 216 V CB 2.051 33.981 31.823 0.179 0.000 0.996 216 V HN 0.708 nan 8.190 nan 0.000 0.425 217 D N 2.059 122.563 120.400 0.174 0.000 2.359 217 D HA 0.172 4.812 4.640 -0.000 0.000 0.230 217 D C 0.893 177.275 176.300 0.138 0.000 1.118 217 D CA -0.090 53.986 54.000 0.126 0.000 0.844 217 D CB 1.194 42.053 40.800 0.098 0.000 1.059 217 D HN 0.731 nan 8.370 nan 0.000 0.493 218 H N 3.427 122.533 119.070 0.059 0.000 2.319 218 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 218 H C 1.289 176.644 175.328 0.045 0.000 1.092 218 H CA 2.296 58.377 56.048 0.054 0.000 1.302 218 H CB 0.557 30.338 29.762 0.032 0.000 1.373 218 H HN 0.391 nan 8.280 nan 0.000 0.497 219 E N 0.488 120.730 120.200 0.070 0.000 2.038 219 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 219 E C 2.187 178.753 176.600 -0.058 0.000 1.000 219 E CA 1.472 57.874 56.400 0.002 0.000 0.803 219 E CB -0.024 29.694 29.700 0.030 0.000 0.750 219 E HN 0.477 nan 8.360 nan 0.000 0.448 220 K N -0.195 120.197 120.400 -0.014 0.000 2.063 220 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 220 K C 2.142 178.767 176.600 0.043 0.000 1.048 220 K CA 1.121 57.387 56.287 -0.035 0.000 0.928 220 K CB -0.284 32.279 32.500 0.105 0.000 0.713 220 K HN 0.085 nan 8.250 nan 0.000 0.442 221 L N 0.996 122.291 121.223 0.119 0.000 2.131 221 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 221 L C 1.940 178.843 176.870 0.055 0.000 1.092 221 L CA 1.300 56.247 54.840 0.178 0.000 0.759 221 L CB -0.086 42.019 42.059 0.077 0.000 0.903 221 L HN -0.094 nan 8.230 nan 0.000 0.435 222 V N -0.690 119.155 119.914 -0.115 0.000 2.427 222 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 222 V C 2.450 178.515 176.094 -0.047 0.000 1.051 222 V CA 1.801 64.032 62.300 -0.115 0.000 1.048 222 V CB -0.640 31.080 31.823 -0.172 0.000 0.666 222 V HN 0.545 nan 8.190 nan 0.000 0.456 223 Q N -0.951 118.785 119.800 -0.106 0.000 1.993 223 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 223 Q C 2.276 178.210 176.000 -0.111 0.000 0.984 223 Q CA 2.181 57.880 55.803 -0.173 0.000 0.837 223 Q CB -0.358 28.171 28.738 -0.348 0.000 0.902 223 Q HN 0.656 nan 8.270 nan 0.000 0.423 224 Y N 0.549 120.894 120.300 0.074 0.000 2.193 224 Y HA -0.264 4.286 4.550 -0.000 0.000 0.285 224 Y C 2.377 178.428 175.900 0.252 0.000 1.166 224 Y CA 0.995 59.200 58.100 0.176 0.000 1.181 224 Y CB -0.836 37.769 38.460 0.242 0.000 0.976 224 Y HN 0.181 nan 8.280 nan 0.000 0.520 225 A N -0.228 122.794 122.820 0.336 0.000 1.865 225 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 225 A C 2.195 179.954 177.584 0.291 0.000 1.191 225 A CA 2.063 54.300 52.037 0.333 0.000 0.623 225 A CB -0.862 18.224 19.000 0.143 0.000 0.826 225 A HN 0.411 nan 8.150 nan 0.000 0.444 226 Q N 0.161 120.045 119.800 0.140 0.000 2.030 226 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 226 Q C 2.056 178.093 176.000 0.061 0.000 0.986 226 Q CA 2.546 58.399 55.803 0.084 0.000 0.843 226 Q CB -0.364 28.383 28.738 0.014 0.000 0.904 226 Q HN 0.670 nan 8.270 nan 0.000 0.420 227 K N -1.353 119.037 120.400 -0.018 0.000 2.044 227 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 227 K C 1.413 177.858 176.600 -0.259 0.000 1.049 227 K CA 1.813 57.980 56.287 -0.201 0.000 0.927 227 K CB -0.233 32.037 32.500 -0.384 0.000 0.713 227 K HN 0.334 nan 8.250 nan 0.000 0.443 228 Y N -1.943 118.426 120.300 0.114 0.000 2.478 228 Y HA 0.158 4.708 4.550 -0.000 0.000 0.261 228 Y C 0.938 176.791 175.900 -0.079 0.000 1.127 228 Y CA 0.039 58.129 58.100 -0.017 0.000 1.288 228 Y CB 0.535 38.932 38.460 -0.104 0.000 1.084 228 Y HN 0.004 nan 8.280 nan 0.000 0.530 229 F N -1.835 118.278 119.950 0.270 0.000 2.767 229 F HA 0.325 4.852 4.527 -0.000 0.000 0.323 229 F C 2.138 177.963 175.800 0.042 0.000 1.091 229 F CA 0.004 58.091 58.000 0.145 0.000 1.192 229 F CB -0.031 39.015 39.000 0.077 0.000 1.056 229 F HN -0.048 nan 8.300 nan 0.000 0.571 230 G N 0.573 109.520 108.800 0.245 0.000 2.469 230 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 230 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 230 G C 1.574 176.540 174.900 0.110 0.000 1.136 230 G CA 1.379 46.562 45.100 0.139 0.000 0.759 230 G HN 0.546 nan 8.290 nan 0.000 0.562 231 H N -0.189 118.912 119.070 0.051 0.000 2.561 231 H HA 0.122 4.678 4.556 -0.000 0.000 0.278 231 H C 0.315 175.679 175.328 0.060 0.000 1.014 231 H CA 0.285 56.355 56.048 0.036 0.000 1.211 231 H CB -0.898 28.870 29.762 0.010 0.000 1.365 231 H HN 0.115 nan 8.280 nan 0.000 0.594 232 V N 4.087 123.783 119.914 -0.363 0.000 2.508 232 V HA 0.118 4.237 4.120 -0.000 0.000 0.281 232 V C -1.849 174.210 176.094 -0.058 0.000 1.041 232 V CA -1.362 60.797 62.300 -0.234 0.000 1.016 232 V CB 1.186 32.934 31.823 -0.126 0.000 0.984 232 V HN 0.262 nan 8.190 nan 0.000 0.478 233 P HA 0.093 nan 4.420 nan 0.000 0.266 233 P C -0.490 176.816 177.300 0.010 0.000 1.195 233 P CA -0.080 63.024 63.100 0.007 0.000 0.768 233 P CB 0.478 32.188 31.700 0.017 0.000 0.838 234 K N 1.990 122.396 120.400 0.010 0.000 2.118 234 K HA 0.323 4.643 4.320 -0.000 0.000 0.267 234 K C -0.060 176.545 176.600 0.009 0.000 0.991 234 K CA -0.444 55.848 56.287 0.009 0.000 0.916 234 K CB 0.536 33.040 32.500 0.007 0.000 1.041 234 K HN 0.349 nan 8.250 nan 0.000 0.455 235 S N 1.859 117.564 115.700 0.008 0.000 2.579 235 S HA -0.009 4.461 4.470 -0.000 0.000 0.275 235 S C 0.860 175.463 174.600 0.005 0.000 1.345 235 S CA -0.380 57.824 58.200 0.007 0.000 1.031 235 S CB 0.875 64.079 63.200 0.006 0.000 0.892 235 S HN 0.678 nan 8.310 nan 0.000 0.529 236 E N 0.956 121.158 120.200 0.004 0.000 2.216 236 E HA 0.006 4.356 4.350 -0.000 0.000 0.192 236 E C 0.017 176.619 176.600 0.004 0.000 0.988 236 E CA 0.481 56.883 56.400 0.004 0.000 0.834 236 E CB 0.065 29.767 29.700 0.003 0.000 0.772 236 E HN 0.254 nan 8.360 nan 0.000 0.479 237 S N 2.272 117.975 115.700 0.004 0.000 2.080 237 S HA 0.274 4.744 4.470 -0.000 0.000 0.162 237 S C -2.422 172.181 174.600 0.005 0.000 1.618 237 S CA -1.069 57.133 58.200 0.004 0.000 1.200 237 S CB 0.787 63.989 63.200 0.004 0.000 1.135 237 S HN 0.040 nan 8.310 nan 0.000 0.455 238 P HA 0.201 nan 4.420 nan 0.000 0.267 238 P C -0.739 176.564 177.300 0.005 0.000 1.200 238 P CA -0.270 62.833 63.100 0.004 0.000 0.772 238 P CB 0.581 32.283 31.700 0.004 0.000 0.855 239 V N 0.266 120.183 119.914 0.005 0.000 2.808 239 V HA 0.551 4.671 4.120 -0.000 0.000 0.308 239 V C -2.762 173.335 176.094 0.006 0.000 1.099 239 V CA -2.925 59.379 62.300 0.007 0.000 0.920 239 V CB 1.509 33.338 31.823 0.010 0.000 1.014 239 V HN 0.298 nan 8.190 nan 0.000 0.425 240 P HA 0.271 nan 4.420 nan 0.000 0.266 240 P C 1.117 178.419 177.300 0.003 0.000 1.195 240 P CA -0.053 63.049 63.100 0.002 0.000 0.768 240 P CB 0.643 32.345 31.700 0.003 0.000 0.838 241 L N 1.827 123.048 121.223 -0.004 0.000 2.197 241 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 241 L C 2.345 179.217 176.870 0.004 0.000 1.095 241 L CA 2.003 56.840 54.840 -0.004 0.000 0.764 241 L CB -0.878 41.169 42.059 -0.021 0.000 0.897 241 L HN 0.613 nan 8.230 nan 0.000 0.436 242 G N -0.802 108.001 108.800 0.005 0.000 2.396 242 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 242 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 242 G C 0.786 175.704 174.900 0.031 0.000 1.166 242 G CA 0.453 45.563 45.100 0.017 0.000 0.793 242 G HN 0.467 nan 8.290 nan 0.000 0.533 243 S N 2.099 117.814 115.700 0.025 0.000 2.553 243 S HA 0.160 4.630 4.470 -0.000 0.000 0.293 243 S C -2.067 172.554 174.600 0.035 0.000 1.296 243 S CA -0.821 57.395 58.200 0.028 0.000 1.046 243 S CB 0.309 63.521 63.200 0.020 0.000 0.810 243 S HN 0.297 nan 8.310 nan 0.000 0.505 244 P HA 0.076 nan 4.420 nan 0.000 0.261 244 P C 0.529 177.850 177.300 0.035 0.000 1.183 244 P CA -0.202 62.923 63.100 0.042 0.000 0.761 244 P CB 0.585 32.308 31.700 0.039 0.000 0.785 245 R N 3.303 123.826 120.500 0.039 0.000 2.105 245 R HA -0.033 4.307 4.340 -0.000 0.000 0.239 245 R C 1.308 177.622 176.300 0.023 0.000 1.135 245 R CA 2.285 58.403 56.100 0.030 0.000 0.967 245 R CB -0.597 29.721 30.300 0.030 0.000 0.861 245 R HN 0.816 nan 8.270 nan 0.000 0.442 246 G N -2.347 106.469 108.800 0.025 0.000 2.600 246 G HA2 0.100 4.060 3.960 -0.000 0.000 0.103 246 G HA3 0.100 4.060 3.960 -0.000 0.000 0.103 246 G C -2.396 172.519 174.900 0.026 0.000 1.090 246 G CA -0.566 44.547 45.100 0.022 0.000 1.090 246 G HN 0.140 nan 8.290 nan 0.000 0.500 247 P HA 0.557 nan 4.420 nan 0.000 0.276 247 P C -0.380 176.941 177.300 0.034 0.000 1.253 247 P CA -0.464 62.654 63.100 0.030 0.000 0.766 247 P CB 0.726 32.442 31.700 0.027 0.000 0.845 248 L N 6.781 128.030 121.223 0.045 0.000 2.578 248 L HA 0.088 4.428 4.340 -0.000 0.000 0.279 248 L C -1.635 175.276 176.870 0.069 0.000 1.227 248 L CA -0.555 54.320 54.840 0.058 0.000 0.900 248 L CB -1.070 41.031 42.059 0.069 0.000 1.144 248 L HN 0.387 nan 8.230 nan 0.000 0.496 249 P HA 0.149 nan 4.420 nan 0.000 0.269 249 P C -1.134 176.286 177.300 0.200 0.000 1.215 249 P CA -0.242 62.914 63.100 0.094 0.000 0.780 249 P CB 0.777 32.464 31.700 -0.023 0.000 0.898 250 V N 3.930 123.990 119.914 0.243 0.000 2.487 250 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 250 V C -1.131 175.107 176.094 0.240 0.000 1.028 250 V CA -1.061 61.374 62.300 0.226 0.000 0.860 250 V CB 0.770 32.677 31.823 0.139 0.000 0.991 250 V HN 0.335 nan 8.190 nan 0.000 0.427 251 F N 7.270 127.258 119.950 0.064 0.000 2.506 251 F HA 0.517 5.044 4.527 -0.000 0.000 0.371 251 F C 0.277 176.044 175.800 -0.056 0.000 1.078 251 F CA -0.118 57.845 58.000 -0.062 0.000 1.195 251 F CB 0.150 39.111 39.000 -0.066 0.000 1.099 251 F HN 0.604 nan 8.300 nan 0.000 0.548 252 C N 7.339 126.431 119.300 -0.347 0.000 2.298 252 C HA 0.498 4.958 4.460 -0.000 0.000 0.323 252 C C -0.031 174.846 174.990 -0.189 0.000 1.284 252 C CA -1.101 57.829 59.018 -0.147 0.000 1.577 252 C CB 0.506 28.164 27.740 -0.138 0.000 2.249 252 C HN 0.883 nan 8.230 nan 0.000 0.497 253 R N 2.449 122.981 120.500 0.053 0.000 2.543 253 R HA 0.677 5.017 4.340 -0.000 0.000 0.277 253 R C 0.098 176.395 176.300 -0.006 0.000 1.074 253 R CA 0.162 56.312 56.100 0.084 0.000 1.076 253 R CB 0.513 30.898 30.300 0.141 0.000 0.993 253 R HN 0.941 nan 8.270 nan 0.000 0.459 254 G N 1.204 109.990 108.800 -0.023 0.000 2.451 254 G HA2 0.358 4.318 3.960 -0.000 0.000 0.292 254 G HA3 0.358 4.318 3.960 -0.000 0.000 0.292 254 G C -1.896 172.961 174.900 -0.071 0.000 1.427 254 G CA -0.952 44.122 45.100 -0.044 0.000 0.792 254 G HN 0.785 nan 8.290 nan 0.000 0.498 255 E N -0.776 119.359 120.200 -0.108 0.000 2.366 255 E HA 0.719 5.069 4.350 -0.000 0.000 0.278 255 E C -1.156 175.282 176.600 -0.270 0.000 0.923 255 E CA -1.174 55.078 56.400 -0.247 0.000 0.761 255 E CB 2.954 32.459 29.700 -0.326 0.000 1.231 255 E HN 0.507 nan 8.360 nan 0.000 0.443 256 R N 2.712 122.977 120.500 -0.391 0.000 2.518 256 R HA 0.327 4.667 4.340 -0.000 0.000 0.296 256 R C -1.821 174.267 176.300 -0.354 0.000 1.080 256 R CA -0.604 55.346 56.100 -0.251 0.000 0.922 256 R CB 0.939 31.177 30.300 -0.102 0.000 1.184 256 R HN 0.476 nan 8.270 nan 0.000 0.445 257 F N 5.309 125.241 119.950 -0.031 0.000 2.410 257 F HA 0.456 4.983 4.527 -0.000 0.000 0.349 257 F C 0.524 176.286 175.800 -0.064 0.000 1.117 257 F CA -0.586 57.387 58.000 -0.045 0.000 1.104 257 F CB 1.339 40.320 39.000 -0.031 0.000 1.122 257 F HN 0.277 nan 8.300 nan 0.000 0.483 258 I N 4.086 124.702 120.570 0.078 0.000 2.388 258 I HA 0.196 4.366 4.170 -0.000 0.000 0.281 258 I C -0.000 176.126 176.117 0.015 0.000 1.046 258 I CA -0.737 60.561 61.300 -0.003 0.000 1.187 258 I CB 0.908 38.837 38.000 -0.118 0.000 1.351 258 I HN 0.499 nan 8.210 nan 0.000 0.472 259 K N 4.730 125.146 120.400 0.026 0.000 2.416 259 K HA 0.071 4.391 4.320 -0.000 0.000 0.283 259 K C -0.092 176.500 176.600 -0.013 0.000 1.037 259 K CA 0.411 56.700 56.287 0.002 0.000 0.995 259 K CB 0.529 33.026 32.500 -0.005 0.000 0.938 259 K HN 0.402 nan 8.250 nan 0.000 0.475 260 E N 3.438 123.623 120.200 -0.026 0.000 3.011 260 E HA 0.114 4.464 4.350 -0.000 0.000 0.315 260 E C -0.778 175.800 176.600 -0.038 0.000 1.176 260 E CA -0.052 56.328 56.400 -0.034 0.000 0.819 260 E CB -0.091 29.574 29.700 -0.058 0.000 1.508 260 E HN 0.714 nan 8.360 nan 0.000 0.381 261 N N -0.089 118.595 118.700 -0.028 0.000 2.430 261 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 261 N C 1.504 177.000 175.510 -0.025 0.000 1.032 261 N CA 1.484 54.517 53.050 -0.027 0.000 0.893 261 N CB 0.209 38.682 38.487 -0.023 0.000 0.957 261 N HN 0.508 nan 8.380 nan 0.000 0.442 262 T N -1.083 113.458 114.554 -0.022 0.000 3.023 262 T HA 0.047 4.397 4.350 -0.000 0.000 0.266 262 T C 0.674 175.363 174.700 -0.019 0.000 1.093 262 T CA 0.059 62.151 62.100 -0.013 0.000 1.129 262 T CB -0.177 68.690 68.868 -0.001 0.000 0.899 262 T HN 0.041 nan 8.240 nan 0.000 0.491 263 L N 2.407 123.601 121.223 -0.047 0.000 2.410 263 L HA 0.233 4.573 4.340 -0.000 0.000 0.273 263 L C -1.304 175.541 176.870 -0.041 0.000 1.152 263 L CA -1.727 53.068 54.840 -0.075 0.000 0.855 263 L CB 1.125 43.074 42.059 -0.184 0.000 1.129 263 L HN 0.080 nan 8.230 nan 0.000 0.463 264 P HA -0.052 nan 4.420 nan 0.000 0.219 264 P C 0.212 177.512 177.300 0.001 0.000 1.150 264 P CA 0.805 63.908 63.100 0.005 0.000 0.814 264 P CB 0.148 31.868 31.700 0.033 0.000 0.787 265 T N -4.276 110.284 114.554 0.009 0.000 2.908 265 T HA 0.603 4.953 4.350 -0.000 0.000 0.290 265 T C -0.376 174.291 174.700 -0.054 0.000 1.034 265 T CA -0.623 61.458 62.100 -0.031 0.000 1.010 265 T CB 1.547 70.403 68.868 -0.021 0.000 1.068 265 T HN -0.302 nan 8.240 nan 0.000 0.481 266 T N 2.013 116.478 114.554 -0.149 0.000 2.856 266 T HA 0.479 4.829 4.350 -0.000 0.000 0.283 266 T C -0.871 173.667 174.700 -0.270 0.000 1.008 266 T CA -0.702 61.352 62.100 -0.077 0.000 0.997 266 T CB 0.674 69.512 68.868 -0.049 0.000 0.992 266 T HN 0.672 nan 8.240 nan 0.000 0.454 267 H N 2.310 121.325 119.070 -0.092 0.000 2.547 267 H HA 0.521 5.077 4.556 -0.000 0.000 0.342 267 H C -0.934 174.348 175.328 -0.076 0.000 1.048 267 H CA -0.603 55.387 56.048 -0.097 0.000 1.204 267 H CB 1.510 31.297 29.762 0.042 0.000 1.493 267 H HN 0.322 nan 8.280 nan 0.000 0.511 268 I N 2.031 122.560 120.570 -0.068 0.000 2.545 268 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 268 I C -0.254 175.891 176.117 0.046 0.000 1.040 268 I CA -0.576 60.717 61.300 -0.011 0.000 1.068 268 I CB 2.133 40.121 38.000 -0.021 0.000 1.251 268 I HN 0.609 nan 8.210 nan 0.000 0.424 269 A N 6.837 129.707 122.820 0.083 0.000 2.343 269 A HA 0.900 5.220 4.320 -0.000 0.000 0.308 269 A C -0.856 176.863 177.584 0.225 0.000 1.092 269 A CA -0.395 51.745 52.037 0.172 0.000 0.751 269 A CB 0.720 19.663 19.000 -0.095 0.000 1.203 269 A HN 0.644 nan 8.150 nan 0.000 0.452 270 I N 2.132 122.925 120.570 0.372 0.000 2.389 270 I HA 0.634 4.804 4.170 -0.000 0.000 0.288 270 I C 0.337 176.762 176.117 0.513 0.000 0.999 270 I CA -0.285 61.233 61.300 0.364 0.000 1.129 270 I CB 1.946 40.132 38.000 0.310 0.000 1.288 270 I HN 0.756 nan 8.210 nan 0.000 0.444 271 A N 6.682 129.780 122.820 0.462 0.000 2.479 271 A HA 0.987 5.307 4.320 -0.000 0.000 0.296 271 A C -1.337 176.488 177.584 0.401 0.000 1.121 271 A CA -0.470 51.860 52.037 0.488 0.000 0.743 271 A CB 1.746 21.110 19.000 0.606 0.000 1.323 271 A HN 0.552 nan 8.150 nan 0.000 0.415 272 L N -0.245 121.112 121.223 0.224 0.000 2.359 272 L HA 0.501 4.841 4.340 -0.000 0.000 0.256 272 L C 0.100 176.731 176.870 -0.398 0.000 1.026 272 L CA -0.529 54.172 54.840 -0.231 0.000 0.828 272 L CB 1.914 43.781 42.059 -0.321 0.000 1.406 272 L HN 0.899 nan 8.230 nan 0.000 0.413 273 E N 0.016 119.555 120.200 -1.102 0.000 2.480 273 E HA 0.330 4.680 4.350 -0.000 0.000 0.258 273 E C 0.198 176.668 176.600 -0.216 0.000 0.984 273 E CA 0.505 56.576 56.400 -0.548 0.000 0.930 273 E CB 0.713 30.064 29.700 -0.581 0.000 0.936 273 E HN 0.646 nan 8.360 nan 0.000 0.466 274 G N 3.149 111.981 108.800 0.053 0.000 3.022 274 G HA2 0.385 4.345 3.960 -0.000 0.000 0.157 274 G HA3 0.385 4.345 3.960 -0.000 0.000 0.157 274 G C -0.754 174.230 174.900 0.140 0.000 1.468 274 G CA -0.337 44.845 45.100 0.137 0.000 1.058 274 G HN 0.521 nan 8.290 nan 0.000 0.581 275 V N -0.269 119.748 119.914 0.171 0.000 2.914 275 V HA 0.617 4.737 4.120 -0.000 0.000 0.314 275 V C 0.122 176.262 176.094 0.077 0.000 1.084 275 V CA -0.358 62.036 62.300 0.158 0.000 0.963 275 V CB 2.184 34.134 31.823 0.212 0.000 1.025 275 V HN 1.053 nan 8.190 nan 0.000 0.432 276 S N 2.537 118.282 115.700 0.074 0.000 2.672 276 S HA 0.305 4.775 4.470 -0.000 0.000 0.276 276 S C 0.560 175.127 174.600 -0.055 0.000 1.207 276 S CA -0.358 57.831 58.200 -0.017 0.000 1.002 276 S CB 0.782 64.028 63.200 0.077 0.000 0.998 276 S HN 0.731 nan 8.310 nan 0.000 0.542 277 W N 1.112 122.368 121.300 -0.073 0.000 2.305 277 W HA -0.178 4.482 4.660 -0.000 0.000 0.308 277 W C 2.603 178.875 176.519 -0.412 0.000 1.226 277 W CA 1.419 58.548 57.345 -0.360 0.000 1.253 277 W CB -0.432 28.893 29.460 -0.225 0.000 1.146 277 W HN 0.881 nan 8.180 nan 0.000 0.507 278 S N -0.867 114.872 115.700 0.064 0.000 2.556 278 S HA 0.501 4.971 4.470 -0.000 0.000 0.216 278 S C 0.789 175.422 174.600 0.055 0.000 0.970 278 S CA -0.127 58.093 58.200 0.035 0.000 0.912 278 S CB -0.508 62.732 63.200 0.067 0.000 0.790 278 S HN 0.146 nan 8.310 nan 0.000 0.504 279 A N 3.029 125.894 122.820 0.075 0.000 2.531 279 A HA 0.410 4.730 4.320 -0.000 0.000 0.236 279 A C -0.991 176.674 177.584 0.135 0.000 1.062 279 A CA -1.030 51.075 52.037 0.114 0.000 0.760 279 A CB -0.107 18.982 19.000 0.148 0.000 0.995 279 A HN 0.277 nan 8.150 nan 0.000 0.501 280 P HA -0.113 nan 4.420 nan 0.000 0.220 280 P C 0.416 177.813 177.300 0.161 0.000 1.148 280 P CA 1.503 64.684 63.100 0.135 0.000 0.803 280 P CB 0.089 31.844 31.700 0.092 0.000 0.782 281 D N -2.413 118.078 120.400 0.152 0.000 2.342 281 D HA -0.083 4.557 4.640 -0.000 0.000 0.221 281 D C 1.534 177.851 176.300 0.029 0.000 1.101 281 D CA -0.461 53.617 54.000 0.130 0.000 0.837 281 D CB -1.070 39.884 40.800 0.257 0.000 0.938 281 D HN 0.154 nan 8.370 nan 0.000 0.508 282 Y N 1.426 121.671 120.300 -0.091 0.000 2.069 282 Y HA -0.288 4.262 4.550 -0.000 0.000 0.278 282 Y C 1.403 177.073 175.900 -0.384 0.000 1.175 282 Y CA 1.872 59.802 58.100 -0.283 0.000 1.134 282 Y CB -0.526 37.656 38.460 -0.463 0.000 0.965 282 Y HN -0.104 nan 8.280 nan 0.000 0.498 283 F N -1.269 118.601 119.950 -0.135 0.000 2.259 283 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 283 F C 2.377 177.989 175.800 -0.312 0.000 1.088 283 F CA 1.165 59.015 58.000 -0.251 0.000 1.358 283 F CB -1.007 37.963 39.000 -0.050 0.000 1.040 283 F HN -0.114 nan 8.300 nan 0.000 0.505 284 V N 0.046 119.870 119.914 -0.151 0.000 2.407 284 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 284 V C 2.580 178.256 176.094 -0.697 0.000 1.055 284 V CA 1.704 63.817 62.300 -0.312 0.000 1.049 284 V CB -1.274 30.401 31.823 -0.246 0.000 0.662 284 V HN 0.360 nan 8.190 nan 0.000 0.455 285 A N -0.254 121.991 122.820 -0.958 0.000 1.902 285 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 285 A C 2.204 179.446 177.584 -0.570 0.000 1.181 285 A CA 1.611 52.854 52.037 -1.323 0.000 0.623 285 A CB -0.487 18.033 19.000 -0.800 0.000 0.818 285 A HN 0.488 nan 8.150 nan 0.000 0.443 286 L N -0.933 120.010 121.223 -0.467 0.000 2.141 286 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 286 L C 3.076 179.840 176.870 -0.177 0.000 1.094 286 L CA 0.957 55.621 54.840 -0.293 0.000 0.763 286 L CB -0.606 41.250 42.059 -0.338 0.000 0.908 286 L HN 0.477 nan 8.230 nan 0.000 0.437 287 A N -0.125 122.577 122.820 -0.198 0.000 1.873 287 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 287 A C 2.347 179.881 177.584 -0.085 0.000 1.186 287 A CA 2.232 54.197 52.037 -0.120 0.000 0.616 287 A CB -0.856 18.072 19.000 -0.120 0.000 0.823 287 A HN 0.361 nan 8.150 nan 0.000 0.442 288 T N -0.268 114.198 114.554 -0.148 0.000 2.746 288 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 288 T C 2.054 176.871 174.700 0.196 0.000 1.039 288 T CA 1.568 63.671 62.100 0.005 0.000 1.142 288 T CB -0.303 68.487 68.868 -0.131 0.000 0.866 288 T HN 0.645 nan 8.240 nan 0.000 0.444 289 Q N 0.868 120.771 119.800 0.173 0.000 2.077 289 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 289 Q C 2.492 178.489 176.000 -0.005 0.000 0.989 289 Q CA 1.762 57.546 55.803 -0.031 0.000 0.853 289 Q CB -0.350 28.252 28.738 -0.226 0.000 0.907 289 Q HN 0.556 nan 8.270 nan 0.000 0.418 290 A N 0.541 123.361 122.820 0.000 0.000 1.972 290 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 290 A C 1.971 179.589 177.584 0.057 0.000 1.169 290 A CA 1.072 53.122 52.037 0.021 0.000 0.635 290 A CB -0.549 18.452 19.000 0.001 0.000 0.810 290 A HN 0.515 nan 8.150 nan 0.000 0.446 291 I N -0.583 120.031 120.570 0.072 0.000 2.394 291 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 291 I C 2.183 178.376 176.117 0.127 0.000 1.136 291 I CA 0.942 62.297 61.300 0.091 0.000 1.425 291 I CB -0.028 38.029 38.000 0.094 0.000 1.079 291 I HN 0.177 nan 8.210 nan 0.000 0.425 292 V N 0.337 120.348 119.914 0.163 0.000 2.407 292 V HA 0.072 4.192 4.120 -0.000 0.000 0.245 292 V C 1.486 177.702 176.094 0.203 0.000 1.041 292 V CA 1.112 63.524 62.300 0.187 0.000 1.040 292 V CB -1.252 30.720 31.823 0.248 0.000 0.671 292 V HN 0.675 nan 8.190 nan 0.000 0.455 293 G N 0.927 109.828 108.800 0.169 0.000 2.569 293 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.259 293 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.259 293 G C -0.337 174.736 174.900 0.289 0.000 1.263 293 G CA 0.216 45.425 45.100 0.182 0.000 0.928 293 G HN 0.488 nan 8.290 nan 0.000 0.572 294 N N -1.288 117.536 118.700 0.207 0.000 2.701 294 N HA 0.732 5.472 4.740 -0.000 0.000 0.290 294 N C -1.264 174.164 175.510 -0.138 0.000 1.338 294 N CA -0.027 53.077 53.050 0.090 0.000 0.799 294 N CB 2.049 40.564 38.487 0.047 0.000 1.491 294 N HN 0.985 nan 8.380 nan 0.000 0.540 295 W N 0.409 121.265 121.300 -0.740 0.000 3.707 295 W HA 0.300 4.960 4.660 -0.000 0.000 0.294 295 W C -2.158 174.080 176.519 -0.469 0.000 1.248 295 W CA -0.418 56.515 57.345 -0.687 0.000 1.217 295 W CB 1.127 29.946 29.460 -1.068 0.000 1.306 295 W HN 0.290 nan 8.180 nan 0.000 0.532 296 D N 4.864 124.601 120.400 -1.105 0.000 2.649 296 D HA 0.233 4.873 4.640 -0.000 0.000 0.249 296 D C 0.881 176.172 176.300 -1.682 0.000 1.112 296 D CA -0.463 52.898 54.000 -1.066 0.000 0.850 296 D CB 2.230 42.713 40.800 -0.528 0.000 1.399 296 D HN 0.723 nan 8.370 nan 0.000 0.503 297 R N 2.682 122.253 120.500 -1.548 0.000 2.117 297 R HA -0.206 4.134 4.340 -0.000 0.000 0.243 297 R C 1.491 177.499 176.300 -0.487 0.000 1.143 297 R CA 2.186 57.671 56.100 -1.025 0.000 0.968 297 R CB 0.059 30.140 30.300 -0.366 0.000 0.863 297 R HN 0.471 nan 8.270 nan 0.000 0.444 298 A N 0.391 122.971 122.820 -0.399 0.000 1.887 298 A HA 0.039 4.359 4.320 -0.000 0.000 0.212 298 A C 1.961 179.416 177.584 -0.215 0.000 1.198 298 A CA 0.501 52.403 52.037 -0.226 0.000 0.628 298 A CB -0.015 18.889 19.000 -0.161 0.000 0.847 298 A HN 0.214 nan 8.150 nan 0.000 0.449 299 I N -1.051 119.357 120.570 -0.271 0.000 2.480 299 I HA 0.161 4.331 4.170 -0.000 0.000 0.251 299 I C 1.669 177.667 176.117 -0.198 0.000 1.124 299 I CA 1.579 62.758 61.300 -0.202 0.000 1.444 299 I CB -1.808 36.083 38.000 -0.182 0.000 1.098 299 I HN 0.526 nan 8.210 nan 0.000 0.428 300 G N 1.241 109.834 108.800 -0.345 0.000 2.464 300 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 300 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 300 G C 0.642 175.457 174.900 -0.141 0.000 1.186 300 G CA 0.463 45.448 45.100 -0.191 0.000 1.010 300 G HN 0.256 nan 8.290 nan 0.000 0.585 301 T N -2.073 112.506 114.554 0.042 0.000 3.015 301 T HA 0.467 4.817 4.350 -0.000 0.000 0.250 301 T C 2.375 177.086 174.700 0.018 0.000 1.057 301 T CA 1.697 63.835 62.100 0.063 0.000 1.066 301 T CB 0.441 69.392 68.868 0.137 0.000 0.959 301 T HN 2.814 nan 8.240 nan 0.000 0.488 302 G N 1.012 109.815 108.800 0.005 0.000 2.160 302 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.244 302 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.244 302 G C 0.041 174.953 174.900 0.020 0.000 1.022 302 G CA 0.263 45.364 45.100 0.001 0.000 0.741 302 G HN 0.802 nan 8.290 nan 0.000 0.508 303 T N -0.662 113.912 114.554 0.034 0.000 2.900 303 T HA 0.425 4.775 4.350 -0.000 0.000 0.295 303 T C 1.074 175.797 174.700 0.038 0.000 1.044 303 T CA -0.073 62.051 62.100 0.039 0.000 0.995 303 T CB 1.699 70.600 68.868 0.054 0.000 1.072 303 T HN 0.147 nan 8.240 nan 0.000 0.473 304 N N 0.913 119.632 118.700 0.033 0.000 2.244 304 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 304 N C -0.169 175.363 175.510 0.037 0.000 1.016 304 N CA 0.574 53.642 53.050 0.031 0.000 0.866 304 N CB 0.280 38.782 38.487 0.025 0.000 0.980 304 N HN 0.371 nan 8.380 nan 0.000 0.430 305 S N 1.575 117.300 115.700 0.041 0.000 2.756 305 S HA 0.449 4.918 4.470 -0.000 0.000 0.303 305 S C -2.599 172.035 174.600 0.056 0.000 1.135 305 S CA -0.937 57.290 58.200 0.044 0.000 1.066 305 S CB 2.216 65.437 63.200 0.036 0.000 1.008 305 S HN 0.141 nan 8.310 nan 0.000 0.482 306 P HA 0.274 nan 4.420 nan 0.000 0.275 306 P C -0.105 177.232 177.300 0.063 0.000 1.228 306 P CA -0.493 62.657 63.100 0.083 0.000 0.786 306 P CB 0.565 32.326 31.700 0.101 0.000 0.927 307 S N 2.282 118.026 115.700 0.072 0.000 2.614 307 S HA 0.230 4.700 4.470 -0.000 0.000 0.265 307 S C -1.699 172.911 174.600 0.016 0.000 1.303 307 S CA -0.815 57.416 58.200 0.052 0.000 1.000 307 S CB 0.015 63.259 63.200 0.073 0.000 0.935 307 S HN 0.222 nan 8.310 nan 0.000 0.551 308 P HA -0.088 nan 4.420 nan 0.000 0.218 308 P C 1.606 178.866 177.300 -0.068 0.000 1.148 308 P CA 0.521 63.605 63.100 -0.028 0.000 0.822 308 P CB -0.042 31.645 31.700 -0.022 0.000 0.784 309 L N -0.226 120.953 121.223 -0.075 0.000 2.027 309 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 309 L C 2.204 178.977 176.870 -0.163 0.000 1.074 309 L CA 2.163 56.913 54.840 -0.150 0.000 0.745 309 L CB -1.589 40.347 42.059 -0.204 0.000 0.898 309 L HN -0.116 nan 8.230 nan 0.000 0.433 310 A N -0.883 121.901 122.820 -0.060 0.000 1.940 310 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 310 A C 2.277 179.664 177.584 -0.329 0.000 1.176 310 A CA 2.051 53.962 52.037 -0.211 0.000 0.631 310 A CB -1.176 17.850 19.000 0.044 0.000 0.814 310 A HN 0.345 nan 8.150 nan 0.000 0.446 311 V N -0.237 119.592 119.914 -0.141 0.000 2.261 311 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 311 V C 3.082 179.085 176.094 -0.152 0.000 1.047 311 V CA 2.028 64.270 62.300 -0.097 0.000 1.015 311 V CB -1.221 30.577 31.823 -0.042 0.000 0.642 311 V HN 0.622 nan 8.190 nan 0.000 0.446 312 A N -0.093 122.626 122.820 -0.168 0.000 1.933 312 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 312 A C 2.407 179.838 177.584 -0.255 0.000 1.175 312 A CA 2.105 54.041 52.037 -0.169 0.000 0.628 312 A CB -0.808 18.101 19.000 -0.152 0.000 0.814 312 A HN 0.600 nan 8.150 nan 0.000 0.444 313 A N 0.160 122.713 122.820 -0.445 0.000 1.978 313 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 313 A C 2.405 179.616 177.584 -0.621 0.000 1.170 313 A CA 2.298 53.916 52.037 -0.698 0.000 0.636 313 A CB -0.753 17.472 19.000 -1.291 0.000 0.810 313 A HN 1.072 nan 8.150 nan 0.000 0.448 314 S N -1.285 114.162 115.700 -0.422 0.000 2.548 314 S HA 0.134 4.604 4.470 -0.000 0.000 0.215 314 S C 0.795 175.427 174.600 0.054 0.000 0.976 314 S CA -0.232 58.001 58.200 0.055 0.000 0.908 314 S CB -0.155 63.209 63.200 0.274 0.000 0.781 314 S HN 0.641 nan 8.310 nan 0.000 0.519 315 Q N 2.418 122.201 119.800 -0.027 0.000 2.382 315 Q HA 0.231 4.571 4.340 -0.000 0.000 0.229 315 Q C -0.218 175.791 176.000 0.015 0.000 1.006 315 Q CA -0.343 55.460 55.803 -0.000 0.000 0.916 315 Q CB 0.288 29.012 28.738 -0.024 0.000 1.235 315 Q HN 0.660 nan 8.270 nan 0.000 0.512 316 N N 0.422 119.135 118.700 0.021 0.000 2.726 316 N HA -0.311 4.429 4.740 -0.000 0.000 0.287 316 N C 0.432 175.966 175.510 0.041 0.000 1.052 316 N CA 0.724 53.789 53.050 0.024 0.000 0.805 316 N CB -1.453 37.041 38.487 0.011 0.000 0.944 316 N HN 1.038 nan 8.380 nan 0.000 0.574 317 G N -0.516 108.319 108.800 0.058 0.000 2.241 317 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.244 317 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.244 317 G C 0.076 175.065 174.900 0.147 0.000 0.998 317 G CA 1.166 46.313 45.100 0.078 0.000 0.621 317 G HN 2.515 nan 8.290 nan 0.000 0.519 318 S N -2.411 113.383 115.700 0.157 0.000 2.996 318 S HA -0.023 4.447 4.470 -0.000 0.000 0.849 318 S C 0.237 174.951 174.600 0.190 0.000 0.950 318 S CA 0.453 58.785 58.200 0.219 0.000 1.370 318 S CB -1.071 62.355 63.200 0.376 0.000 0.976 318 S HN 1.366 nan 8.310 nan 0.000 0.237 319 L N 1.342 122.548 121.223 -0.028 0.000 2.693 319 L HA 0.712 5.052 4.340 -0.000 0.000 0.235 319 L C 1.010 177.523 176.870 -0.594 0.000 1.127 319 L CA 0.564 55.311 54.840 -0.156 0.000 0.914 319 L CB -0.003 41.958 42.059 -0.162 0.000 1.193 319 L HN 1.196 nan 8.230 nan 0.000 0.502 320 A N -0.887 121.479 122.820 -0.757 0.000 2.490 320 A HA 0.372 4.692 4.320 -0.000 0.000 0.292 320 A C -0.501 177.015 177.584 -0.114 0.000 1.047 320 A CA -0.548 51.035 52.037 -0.756 0.000 0.632 320 A CB 0.477 19.352 19.000 -0.209 0.000 1.323 320 A HN -0.101 nan 8.150 nan 0.000 0.448 321 N N 0.079 118.771 118.700 -0.013 0.000 2.336 321 N HA 0.147 4.887 4.740 -0.000 0.000 0.177 321 N C 0.401 175.870 175.510 -0.068 0.000 1.018 321 N CA 1.583 54.648 53.050 0.026 0.000 0.878 321 N CB 0.147 38.632 38.487 -0.003 0.000 0.997 321 N HN 1.171 nan 8.380 nan 0.000 0.433 322 S N -1.120 114.600 115.700 0.033 0.000 2.578 322 S HA 0.513 4.983 4.470 -0.000 0.000 0.272 322 S C -1.728 172.965 174.600 0.155 0.000 1.145 322 S CA -1.065 57.151 58.200 0.026 0.000 0.835 322 S CB 1.114 64.251 63.200 -0.105 0.000 1.104 322 S HN 0.215 nan 8.310 nan 0.000 0.458 323 Y N -0.377 120.046 120.300 0.205 0.000 2.534 323 Y HA 0.848 5.398 4.550 -0.000 0.000 0.345 323 Y C -0.939 175.070 175.900 0.182 0.000 1.031 323 Y CA -1.495 56.682 58.100 0.129 0.000 1.022 323 Y CB 1.639 40.153 38.460 0.090 0.000 1.292 323 Y HN 1.030 nan 8.280 nan 0.000 0.459 324 M N 3.579 123.466 119.600 0.477 0.000 2.213 324 M HA 0.570 5.050 4.480 -0.000 0.000 0.286 324 M C -1.644 174.911 176.300 0.424 0.000 1.008 324 M CA -0.372 55.178 55.300 0.417 0.000 0.937 324 M CB 1.876 34.724 32.600 0.413 0.000 1.600 324 M HN 0.820 nan 8.290 nan 0.000 0.450 325 S N 4.855 120.720 115.700 0.276 0.000 2.548 325 S HA 0.619 5.089 4.470 -0.000 0.000 0.277 325 S C -0.777 173.843 174.600 0.034 0.000 1.315 325 S CA -0.345 57.887 58.200 0.053 0.000 1.050 325 S CB 0.256 63.411 63.200 -0.075 0.000 0.918 325 S HN 0.529 nan 8.310 nan 0.000 0.497 326 F N -0.147 119.717 119.950 -0.143 0.000 2.629 326 F HA 0.870 5.396 4.527 -0.000 0.000 0.316 326 F C -0.440 175.190 175.800 -0.283 0.000 1.081 326 F CA -1.052 56.861 58.000 -0.144 0.000 0.954 326 F CB 1.506 40.496 39.000 -0.016 0.000 1.337 326 F HN 0.420 nan 8.300 nan 0.000 0.474 327 S N 0.748 116.432 115.700 -0.027 0.000 2.614 327 S HA 0.700 5.170 4.470 -0.000 0.000 0.275 327 S C -1.553 173.074 174.600 0.044 0.000 1.161 327 S CA -0.280 57.877 58.200 -0.072 0.000 0.969 327 S CB 1.493 64.593 63.200 -0.167 0.000 1.059 327 S HN 0.920 nan 8.310 nan 0.000 0.482 328 T N 3.519 118.113 114.554 0.065 0.000 2.841 328 T HA 0.692 5.042 4.350 -0.000 0.000 0.283 328 T C -0.810 173.652 174.700 -0.398 0.000 1.000 328 T CA -0.518 61.489 62.100 -0.156 0.000 0.977 328 T CB 1.729 70.541 68.868 -0.093 0.000 0.979 328 T HN 0.504 nan 8.240 nan 0.000 0.446 329 S N 1.257 116.481 115.700 -0.794 0.000 2.568 329 S HA 0.818 5.288 4.470 -0.000 0.000 0.293 329 S C -1.571 172.185 174.600 -1.407 0.000 1.089 329 S CA -0.651 56.895 58.200 -1.090 0.000 0.945 329 S CB 0.945 63.344 63.200 -1.335 0.000 1.077 329 S HN 0.579 nan 8.310 nan 0.000 0.485 330 Y N -0.431 119.560 120.300 -0.515 0.000 2.638 330 Y HA 0.594 5.144 4.550 -0.000 0.000 0.339 330 Y C 1.056 176.984 175.900 0.047 0.000 1.084 330 Y CA -1.007 57.043 58.100 -0.083 0.000 1.068 330 Y CB 0.687 39.171 38.460 0.041 0.000 1.294 330 Y HN 0.686 nan 8.280 nan 0.000 0.480 331 A N 0.122 123.260 122.820 0.530 0.000 1.940 331 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 331 A C 0.888 178.610 177.584 0.229 0.000 1.176 331 A CA 2.421 54.702 52.037 0.407 0.000 0.631 331 A CB -0.685 18.491 19.000 0.295 0.000 0.814 331 A HN 0.791 nan 8.150 nan 0.000 0.446 332 D N -2.806 117.710 120.400 0.194 0.000 2.503 332 D HA 0.382 5.021 4.640 -0.000 0.000 0.218 332 D C 0.231 176.624 176.300 0.154 0.000 1.183 332 D CA 0.548 54.632 54.000 0.139 0.000 0.827 332 D CB 0.085 40.943 40.800 0.097 0.000 1.034 332 D HN 0.188 nan 8.370 nan 0.000 0.510 333 S N -1.699 114.122 115.700 0.203 0.000 2.661 333 S HA 0.756 5.226 4.470 -0.000 0.000 0.268 333 S C -1.316 173.448 174.600 0.274 0.000 1.162 333 S CA -0.252 58.108 58.200 0.266 0.000 0.817 333 S CB 1.246 64.644 63.200 0.331 0.000 1.141 333 S HN 0.451 nan 8.310 nan 0.000 0.477 334 G N 0.418 109.406 108.800 0.314 0.000 2.646 334 G HA2 0.628 4.588 3.960 -0.000 0.000 0.291 334 G HA3 0.628 4.588 3.960 -0.000 0.000 0.291 334 G C -2.330 172.753 174.900 0.305 0.000 1.445 334 G CA -0.602 44.623 45.100 0.208 0.000 0.814 334 G HN 0.751 nan 8.290 nan 0.000 0.495 335 L N -0.146 121.243 121.223 0.276 0.000 2.410 335 L HA 0.676 5.016 4.340 -0.000 0.000 0.270 335 L C -1.418 175.670 176.870 0.364 0.000 0.983 335 L CA -0.620 54.448 54.840 0.380 0.000 0.822 335 L CB 2.775 45.099 42.059 0.441 0.000 1.285 335 L HN 0.688 nan 8.230 nan 0.000 0.409 336 W N 3.153 124.461 121.300 0.013 0.000 2.957 336 W HA 0.711 5.371 4.660 0.000 0.000 0.336 336 W C -0.142 176.086 176.519 -0.484 0.000 1.087 336 W CA 0.035 57.218 57.345 -0.271 0.000 1.235 336 W CB 2.120 31.526 29.460 -0.090 0.000 1.399 336 W HN 0.634 nan 8.180 nan 0.000 0.480 337 G N 3.209 111.292 108.800 -1.194 0.000 2.356 337 G HA2 0.407 4.367 3.960 -0.000 0.000 0.281 337 G HA3 0.407 4.367 3.960 -0.000 0.000 0.281 337 G C -2.105 172.481 174.900 -0.522 0.000 1.246 337 G CA -1.030 43.706 45.100 -0.606 0.000 0.889 337 G HN 0.512 nan 8.290 nan 0.000 0.486 338 M N -0.025 119.745 119.600 0.282 0.000 2.528 338 M HA 0.802 5.282 4.480 -0.000 0.000 0.321 338 M C -1.869 174.830 176.300 0.665 0.000 1.153 338 M CA -1.223 54.312 55.300 0.392 0.000 0.951 338 M CB 1.930 34.632 32.600 0.169 0.000 1.705 338 M HN 0.654 nan 8.290 nan 0.000 0.451 339 Y N 5.000 125.581 120.300 0.468 0.000 2.331 339 Y HA 0.760 5.310 4.550 -0.000 0.000 0.334 339 Y C -1.685 174.351 175.900 0.227 0.000 0.960 339 Y CA -1.303 56.989 58.100 0.320 0.000 1.130 339 Y CB 0.903 39.581 38.460 0.362 0.000 1.164 339 Y HN 0.687 nan 8.280 nan 0.000 0.458 340 I N 6.328 126.689 120.570 -0.348 0.000 2.530 340 I HA 0.596 4.766 4.170 -0.000 0.000 0.297 340 I C -1.079 174.702 176.117 -0.559 0.000 1.011 340 I CA -1.287 59.822 61.300 -0.319 0.000 1.107 340 I CB 2.044 39.956 38.000 -0.146 0.000 1.285 340 I HN 0.289 nan 8.210 nan 0.000 0.436 341 V N 3.524 123.202 119.914 -0.394 0.000 2.482 341 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 341 V C -0.024 175.922 176.094 -0.247 0.000 1.026 341 V CA -0.393 61.641 62.300 -0.443 0.000 0.856 341 V CB 1.904 33.498 31.823 -0.382 0.000 1.001 341 V HN 0.942 nan 8.190 nan 0.000 0.424 342 T N -0.122 114.300 114.554 -0.220 0.000 2.930 342 T HA 0.503 4.853 4.350 -0.000 0.000 0.290 342 T C -0.753 173.991 174.700 0.072 0.000 1.052 342 T CA -0.746 61.336 62.100 -0.030 0.000 1.017 342 T CB 2.142 71.005 68.868 -0.007 0.000 1.137 342 T HN 0.517 nan 8.240 nan 0.000 0.511 343 D N 0.559 121.164 120.400 0.342 0.000 2.317 343 D HA 0.206 4.846 4.640 -0.000 0.000 0.252 343 D C 0.959 177.274 176.300 0.025 0.000 1.174 343 D CA -0.172 53.885 54.000 0.095 0.000 0.866 343 D CB 1.339 42.105 40.800 -0.057 0.000 1.127 343 D HN 0.534 nan 8.370 nan 0.000 0.467 344 S N 3.425 119.118 115.700 -0.011 0.000 2.440 344 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 344 S C 1.226 175.803 174.600 -0.038 0.000 1.010 344 S CA 0.742 58.928 58.200 -0.023 0.000 0.972 344 S CB 0.077 63.260 63.200 -0.029 0.000 0.774 344 S HN 0.574 nan 8.310 nan 0.000 0.501 345 N N -0.095 118.571 118.700 -0.057 0.000 2.220 345 N HA 0.145 4.885 4.740 -0.000 0.000 0.195 345 N C 1.050 176.497 175.510 -0.106 0.000 1.123 345 N CA 0.295 53.304 53.050 -0.068 0.000 0.874 345 N CB 0.487 38.940 38.487 -0.058 0.000 0.995 345 N HN 0.224 nan 8.380 nan 0.000 0.498 346 E N -0.223 119.869 120.200 -0.179 0.000 2.421 346 E HA 0.171 4.521 4.350 -0.000 0.000 0.209 346 E C -0.477 175.927 176.600 -0.326 0.000 0.871 346 E CA 0.427 56.649 56.400 -0.297 0.000 1.064 346 E CB 0.398 29.824 29.700 -0.457 0.000 1.075 346 E HN 0.365 nan 8.360 nan 0.000 0.513 347 H N -0.265 118.789 119.070 -0.027 0.000 2.457 347 H HA 0.381 4.937 4.556 -0.000 0.000 0.335 347 H C -0.486 174.816 175.328 -0.043 0.000 1.115 347 H CA -0.925 55.105 56.048 -0.030 0.000 1.219 347 H CB 1.007 30.753 29.762 -0.026 0.000 1.471 347 H HN -0.140 nan 8.280 nan 0.000 0.491 348 N N 3.030 121.790 118.700 0.099 0.000 2.469 348 N HA -0.004 4.736 4.740 -0.000 0.000 0.239 348 N C 0.685 176.192 175.510 -0.005 0.000 1.053 348 N CA -0.032 53.028 53.050 0.016 0.000 0.937 348 N CB 0.772 39.255 38.487 -0.006 0.000 1.163 348 N HN 0.425 nan 8.380 nan 0.000 0.509 349 V N 4.554 124.454 119.914 -0.024 0.000 2.380 349 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 349 V C 2.514 178.560 176.094 -0.081 0.000 1.063 349 V CA 1.632 63.902 62.300 -0.051 0.000 1.055 349 V CB -0.524 31.273 31.823 -0.044 0.000 0.657 349 V HN 0.685 nan 8.190 nan 0.000 0.455 350 R N -0.442 119.994 120.500 -0.107 0.000 2.103 350 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 350 R C 2.265 178.514 176.300 -0.086 0.000 1.142 350 R CA 1.738 57.748 56.100 -0.151 0.000 0.960 350 R CB -0.332 29.845 30.300 -0.206 0.000 0.858 350 R HN 0.481 nan 8.270 nan 0.000 0.439 351 L N -0.110 121.073 121.223 -0.067 0.000 2.017 351 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 351 L C 2.491 179.307 176.870 -0.090 0.000 1.073 351 L CA 0.889 55.694 54.840 -0.058 0.000 0.745 351 L CB -0.551 41.482 42.059 -0.043 0.000 0.894 351 L HN 0.242 nan 8.230 nan 0.000 0.432 352 I N -0.341 120.161 120.570 -0.112 0.000 2.315 352 I HA -0.182 3.987 4.170 -0.000 0.000 0.248 352 I C 2.252 178.263 176.117 -0.177 0.000 1.117 352 I CA 1.305 62.509 61.300 -0.159 0.000 1.404 352 I CB -0.158 37.743 38.000 -0.165 0.000 1.071 352 I HN -0.109 nan 8.210 nan 0.000 0.419 353 V N 1.191 121.026 119.914 -0.133 0.000 2.343 353 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 353 V C 2.222 178.241 176.094 -0.126 0.000 1.051 353 V CA 2.471 64.693 62.300 -0.130 0.000 1.036 353 V CB -1.224 30.566 31.823 -0.055 0.000 0.654 353 V HN 0.518 nan 8.190 nan 0.000 0.451 354 N N -0.305 118.359 118.700 -0.060 0.000 2.069 354 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 354 N C 1.866 177.302 175.510 -0.123 0.000 1.031 354 N CA 1.362 54.389 53.050 -0.038 0.000 0.852 354 N CB -0.129 38.360 38.487 0.003 0.000 1.018 354 N HN 0.443 nan 8.380 nan 0.000 0.423 355 E N 0.945 121.047 120.200 -0.164 0.000 2.110 355 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 355 E C 2.084 178.503 176.600 -0.302 0.000 0.988 355 E CA 0.710 56.986 56.400 -0.206 0.000 0.804 355 E CB -0.213 29.353 29.700 -0.223 0.000 0.745 355 E HN 0.496 nan 8.360 nan 0.000 0.458 356 I N 0.829 121.154 120.570 -0.408 0.000 2.226 356 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 356 I C 2.423 178.115 176.117 -0.709 0.000 1.100 356 I CA 0.890 61.807 61.300 -0.638 0.000 1.374 356 I CB -0.264 37.303 38.000 -0.722 0.000 1.057 356 I HN 0.055 nan 8.210 nan 0.000 0.413 357 L N 0.503 121.445 121.223 -0.468 0.000 2.141 357 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 357 L C 2.594 179.395 176.870 -0.116 0.000 1.094 357 L CA 1.253 55.933 54.840 -0.266 0.000 0.763 357 L CB -0.595 41.400 42.059 -0.106 0.000 0.908 357 L HN 0.252 nan 8.230 nan 0.000 0.437 358 K N 0.535 120.853 120.400 -0.137 0.000 2.097 358 K HA -0.256 4.064 4.320 -0.000 0.000 0.206 358 K C 2.045 178.621 176.600 -0.041 0.000 1.049 358 K CA 1.627 57.871 56.287 -0.072 0.000 0.933 358 K CB 0.133 32.583 32.500 -0.085 0.000 0.717 358 K HN 0.096 nan 8.250 nan 0.000 0.442 359 E N -0.061 120.077 120.200 -0.103 0.000 2.047 359 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 359 E C 1.569 178.270 176.600 0.168 0.000 0.987 359 E CA 1.468 57.853 56.400 -0.026 0.000 0.799 359 E CB -0.228 29.397 29.700 -0.125 0.000 0.752 359 E HN 0.351 nan 8.360 nan 0.000 0.449 360 W N 1.292 122.606 121.300 0.023 0.000 2.342 360 W HA -0.083 4.577 4.660 -0.000 0.000 0.297 360 W C 1.970 178.502 176.519 0.021 0.000 1.213 360 W CA 1.185 58.565 57.345 0.058 0.000 1.251 360 W CB -0.732 28.772 29.460 0.074 0.000 1.136 360 W HN 0.200 nan 8.180 nan 0.000 0.526 361 K N -0.147 120.386 120.400 0.223 0.000 2.148 361 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 361 K C 2.090 178.741 176.600 0.085 0.000 1.050 361 K CA 1.240 57.596 56.287 0.115 0.000 0.942 361 K CB -0.353 32.185 32.500 0.064 0.000 0.724 361 K HN 0.021 nan 8.250 nan 0.000 0.446 362 R N 1.425 121.976 120.500 0.086 0.000 2.091 362 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 362 R C 2.141 178.486 176.300 0.074 0.000 1.136 362 R CA 1.391 57.529 56.100 0.064 0.000 0.959 362 R CB -0.213 30.120 30.300 0.055 0.000 0.856 362 R HN 0.139 nan 8.270 nan 0.000 0.437 363 I N 0.743 121.380 120.570 0.112 0.000 2.179 363 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 363 I C 2.279 178.439 176.117 0.071 0.000 1.088 363 I CA 1.431 62.793 61.300 0.104 0.000 1.357 363 I CB -0.308 37.783 38.000 0.151 0.000 1.051 363 I HN 0.199 nan 8.210 nan 0.000 0.409 364 K N 0.629 121.068 120.400 0.066 0.000 2.211 364 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 364 K C 1.934 178.547 176.600 0.021 0.000 1.047 364 K CA 1.748 58.051 56.287 0.028 0.000 0.935 364 K CB -0.151 32.357 32.500 0.013 0.000 0.728 364 K HN 0.395 nan 8.250 nan 0.000 0.452 365 S N -0.981 114.736 115.700 0.029 0.000 2.605 365 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 365 S C 1.270 175.882 174.600 0.020 0.000 0.958 365 S CA 0.323 58.535 58.200 0.019 0.000 0.919 365 S CB 0.437 63.648 63.200 0.017 0.000 0.780 365 S HN 0.416 nan 8.310 nan 0.000 0.507 366 G N 1.294 110.110 108.800 0.027 0.000 2.189 366 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.267 366 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.267 366 G C 0.324 175.240 174.900 0.026 0.000 0.975 366 G CA 0.432 45.547 45.100 0.026 0.000 0.644 366 G HN 0.514 nan 8.290 nan 0.000 0.537 367 K N 0.988 121.405 120.400 0.028 0.000 3.245 367 K HA 0.416 4.736 4.320 -0.000 0.000 0.285 367 K C 0.974 177.592 176.600 0.030 0.000 1.156 367 K CA 0.272 56.574 56.287 0.025 0.000 1.162 367 K CB -0.769 31.744 32.500 0.022 0.000 1.365 367 K HN 0.759 nan 8.250 nan 0.000 0.316 368 I N -2.911 117.678 120.570 0.031 0.000 2.646 368 I HA 0.513 4.683 4.170 -0.000 0.000 0.299 368 I C 0.092 176.225 176.117 0.026 0.000 1.036 368 I CA -1.140 60.180 61.300 0.034 0.000 1.074 368 I CB 2.211 40.237 38.000 0.044 0.000 1.258 368 I HN -0.003 nan 8.210 nan 0.000 0.430 369 S N 2.012 117.726 115.700 0.025 0.000 2.652 369 S HA 0.264 4.734 4.470 -0.000 0.000 0.270 369 S C 0.401 175.011 174.600 0.017 0.000 1.243 369 S CA -0.389 57.823 58.200 0.020 0.000 0.999 369 S CB 1.505 64.717 63.200 0.019 0.000 0.973 369 S HN 0.713 nan 8.310 nan 0.000 0.544 370 D N 1.510 121.918 120.400 0.014 0.000 2.117 370 D HA -0.041 4.599 4.640 -0.000 0.000 0.197 370 D C 2.211 178.517 176.300 0.011 0.000 0.987 370 D CA 1.798 55.804 54.000 0.010 0.000 0.829 370 D CB -0.843 39.962 40.800 0.008 0.000 0.961 370 D HN 0.715 nan 8.370 nan 0.000 0.460 371 A N 1.451 124.279 122.820 0.013 0.000 1.908 371 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 371 A C 2.033 179.627 177.584 0.017 0.000 1.181 371 A CA 1.952 53.998 52.037 0.014 0.000 0.627 371 A CB -0.625 18.385 19.000 0.016 0.000 0.818 371 A HN 0.466 nan 8.150 nan 0.000 0.445 372 E N -0.452 119.761 120.200 0.021 0.000 2.208 372 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 372 E C 1.656 178.269 176.600 0.021 0.000 0.988 372 E CA 1.112 57.528 56.400 0.026 0.000 0.828 372 E CB -0.430 29.292 29.700 0.036 0.000 0.763 372 E HN 0.295 nan 8.360 nan 0.000 0.478 373 V N 2.085 122.008 119.914 0.015 0.000 2.358 373 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 373 V C 1.849 177.939 176.094 -0.006 0.000 1.047 373 V CA 2.237 64.540 62.300 0.005 0.000 1.035 373 V CB -0.750 31.074 31.823 0.002 0.000 0.658 373 V HN 0.331 nan 8.190 nan 0.000 0.452 374 N N -0.591 118.107 118.700 -0.003 0.000 2.188 374 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 374 N C 2.099 177.605 175.510 -0.008 0.000 1.018 374 N CA 0.770 53.814 53.050 -0.010 0.000 0.858 374 N CB -0.121 38.364 38.487 -0.003 0.000 0.989 374 N HN 0.310 nan 8.380 nan 0.000 0.426 375 R N 0.900 121.402 120.500 0.004 0.000 2.073 375 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 375 R C 2.177 178.480 176.300 0.005 0.000 1.134 375 R CA 1.421 57.526 56.100 0.010 0.000 0.952 375 R CB -0.295 30.017 30.300 0.020 0.000 0.850 375 R HN 0.203 nan 8.270 nan 0.000 0.433 376 A N 1.379 124.201 122.820 0.004 0.000 1.902 376 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 376 A C 1.979 179.548 177.584 -0.024 0.000 1.181 376 A CA 1.489 53.525 52.037 -0.002 0.000 0.623 376 A CB -0.283 18.718 19.000 0.002 0.000 0.818 376 A HN 0.286 nan 8.150 nan 0.000 0.443 377 K N -0.333 120.043 120.400 -0.039 0.000 2.097 377 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 377 K C 2.296 178.850 176.600 -0.077 0.000 1.050 377 K CA 1.030 57.273 56.287 -0.074 0.000 0.938 377 K CB -0.312 32.130 32.500 -0.097 0.000 0.718 377 K HN 0.440 nan 8.250 nan 0.000 0.442 378 A N 1.611 124.403 122.820 -0.046 0.000 1.898 378 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 378 A C 2.178 179.755 177.584 -0.011 0.000 1.181 378 A CA 1.394 53.415 52.037 -0.027 0.000 0.620 378 A CB -0.490 18.507 19.000 -0.004 0.000 0.819 378 A HN 0.344 nan 8.150 nan 0.000 0.442 379 Q N -0.995 118.802 119.800 -0.005 0.000 2.084 379 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 379 Q C 1.999 178.001 176.000 0.004 0.000 0.978 379 Q CA 1.672 57.479 55.803 0.006 0.000 0.844 379 Q CB -0.226 28.518 28.738 0.011 0.000 0.898 379 Q HN 0.513 nan 8.270 nan 0.000 0.426 380 L N 1.186 122.404 121.223 -0.009 0.000 2.017 380 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 380 L C 1.939 178.812 176.870 0.004 0.000 1.073 380 L CA 1.896 56.735 54.840 -0.002 0.000 0.745 380 L CB -0.377 41.671 42.059 -0.017 0.000 0.894 380 L HN 0.092 nan 8.230 nan 0.000 0.432 381 K N -0.676 119.702 120.400 -0.037 0.000 2.057 381 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 381 K C 2.063 178.686 176.600 0.038 0.000 1.049 381 K CA 1.406 57.672 56.287 -0.035 0.000 0.931 381 K CB -0.421 32.020 32.500 -0.098 0.000 0.714 381 K HN 0.468 nan 8.250 nan 0.000 0.440 382 A N 1.646 124.488 122.820 0.036 0.000 1.877 382 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 382 A C 2.421 180.033 177.584 0.047 0.000 1.186 382 A CA 1.830 53.896 52.037 0.048 0.000 0.620 382 A CB -0.746 18.276 19.000 0.037 0.000 0.822 382 A HN 0.332 nan 8.150 nan 0.000 0.443 383 A N -0.391 122.454 122.820 0.042 0.000 1.908 383 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 383 A C 2.143 179.767 177.584 0.066 0.000 1.181 383 A CA 1.635 53.700 52.037 0.047 0.000 0.627 383 A CB -0.546 18.479 19.000 0.042 0.000 0.818 383 A HN 0.480 nan 8.150 nan 0.000 0.445 384 L N -1.572 119.701 121.223 0.085 0.000 2.209 384 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 384 L C 2.200 179.129 176.870 0.098 0.000 1.094 384 L CA 0.512 55.421 54.840 0.116 0.000 0.790 384 L CB -0.193 41.967 42.059 0.170 0.000 0.932 384 L HN 0.326 nan 8.230 nan 0.000 0.447 385 L N -1.444 119.831 121.223 0.087 0.000 2.445 385 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 385 L C 2.098 179.007 176.870 0.064 0.000 1.053 385 L CA 0.155 55.046 54.840 0.085 0.000 0.841 385 L CB -0.100 42.034 42.059 0.124 0.000 1.074 385 L HN 0.081 nan 8.230 nan 0.000 0.479 386 L N 0.238 121.497 121.223 0.060 0.000 2.362 386 L HA -0.084 4.256 4.340 -0.000 0.000 0.219 386 L C 2.510 179.399 176.870 0.031 0.000 1.134 386 L CA 1.097 55.963 54.840 0.043 0.000 0.807 386 L CB -0.488 41.596 42.059 0.041 0.000 0.927 386 L HN 0.368 nan 8.230 nan 0.000 0.447 387 S N -0.534 115.187 115.700 0.035 0.000 2.527 387 S HA 0.031 4.501 4.470 -0.000 0.000 0.222 387 S C 1.072 175.684 174.600 0.020 0.000 0.985 387 S CA -0.016 58.199 58.200 0.025 0.000 0.921 387 S CB -0.356 62.862 63.200 0.030 0.000 0.772 387 S HN 0.335 nan 8.310 nan 0.000 0.529 388 L N 2.461 123.699 121.223 0.024 0.000 2.391 388 L HA 0.292 4.632 4.340 -0.000 0.000 0.249 388 L C 1.076 177.950 176.870 0.007 0.000 1.308 388 L CA -0.309 54.541 54.840 0.015 0.000 1.209 388 L CB -0.085 41.987 42.059 0.021 0.000 1.401 388 L HN 0.161 nan 8.230 nan 0.000 0.416 389 D N 0.894 121.295 120.400 0.002 0.000 2.527 389 D HA 0.067 4.707 4.640 -0.000 0.000 0.249 389 D C 1.115 177.409 176.300 -0.009 0.000 1.029 389 D CA 0.704 54.702 54.000 -0.003 0.000 0.951 389 D CB 0.433 41.233 40.800 -0.001 0.000 1.093 389 D HN 0.333 nan 8.370 nan 0.000 0.464 390 G N -0.491 108.304 108.800 -0.007 0.000 2.557 390 G HA2 0.326 4.286 3.960 -0.000 0.000 0.292 390 G HA3 0.326 4.286 3.960 -0.000 0.000 0.292 390 G C 1.093 175.989 174.900 -0.006 0.000 1.237 390 G CA 0.482 45.578 45.100 -0.007 0.000 0.978 390 G HN 0.205 nan 8.290 nan 0.000 0.498 391 S N -1.009 114.690 115.700 -0.001 0.000 2.382 391 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 391 S C 2.107 176.718 174.600 0.017 0.000 1.027 391 S CA 2.161 60.366 58.200 0.008 0.000 0.991 391 S CB -0.734 62.478 63.200 0.021 0.000 0.823 391 S HN 0.485 nan 8.310 nan 0.000 0.469 392 T N 2.699 117.264 114.554 0.018 0.000 2.708 392 T HA 0.082 4.431 4.350 -0.000 0.000 0.266 392 T C 2.222 176.902 174.700 -0.033 0.000 1.037 392 T CA 1.443 63.540 62.100 -0.005 0.000 1.146 392 T CB -0.839 68.031 68.868 0.005 0.000 0.865 392 T HN 0.651 nan 8.240 nan 0.000 0.435 393 A N 0.818 123.626 122.820 -0.021 0.000 1.969 393 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 393 A C 2.258 179.835 177.584 -0.011 0.000 1.169 393 A CA 1.022 53.048 52.037 -0.020 0.000 0.635 393 A CB -0.690 18.303 19.000 -0.011 0.000 0.810 393 A HN 0.530 nan 8.150 nan 0.000 0.445 394 I N -0.885 119.680 120.570 -0.009 0.000 2.353 394 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 394 I C 2.271 178.375 176.117 -0.021 0.000 1.119 394 I CA 0.682 61.975 61.300 -0.013 0.000 1.417 394 I CB -0.150 37.844 38.000 -0.010 0.000 1.078 394 I HN 0.134 nan 8.210 nan 0.000 0.421 395 V N 0.969 120.884 119.914 0.002 0.000 2.358 395 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 395 V C 2.548 178.656 176.094 0.023 0.000 1.047 395 V CA 2.111 64.422 62.300 0.019 0.000 1.035 395 V CB -0.539 31.346 31.823 0.103 0.000 0.658 395 V HN 0.461 nan 8.190 nan 0.000 0.452 396 E N 1.130 121.372 120.200 0.069 0.000 2.049 396 E HA -0.298 4.052 4.350 -0.000 0.000 0.198 396 E C 1.811 178.408 176.600 -0.004 0.000 1.007 396 E CA 2.361 58.837 56.400 0.126 0.000 0.809 396 E CB -0.583 29.140 29.700 0.038 0.000 0.749 396 E HN 0.659 nan 8.360 nan 0.000 0.450 397 D N -0.668 119.701 120.400 -0.052 0.000 2.097 397 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 397 D C 2.077 178.273 176.300 -0.174 0.000 0.984 397 D CA 1.731 55.677 54.000 -0.090 0.000 0.826 397 D CB -0.245 40.531 40.800 -0.042 0.000 0.973 397 D HN 0.351 nan 8.370 nan 0.000 0.460 398 I N 0.404 120.862 120.570 -0.186 0.000 2.091 398 I HA -0.208 3.962 4.170 -0.000 0.000 0.239 398 I C 2.548 178.397 176.117 -0.446 0.000 1.061 398 I CA 1.571 62.724 61.300 -0.245 0.000 1.317 398 I CB -0.751 37.131 38.000 -0.198 0.000 1.031 398 I HN 0.174 nan 8.210 nan 0.000 0.401 399 G N 0.288 108.606 108.800 -0.805 0.000 2.459 399 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 399 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 399 G C 1.802 176.122 174.900 -0.966 0.000 1.183 399 G CA 0.686 44.752 45.100 -1.722 0.000 0.776 399 G HN 0.233 nan 8.290 nan 0.000 0.552 400 R N 0.172 120.382 120.500 -0.484 0.000 2.096 400 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 400 R C 2.654 178.723 176.300 -0.386 0.000 1.127 400 R CA 1.626 57.588 56.100 -0.231 0.000 0.968 400 R CB -0.355 29.843 30.300 -0.170 0.000 0.861 400 R HN 0.483 nan 8.270 nan 0.000 0.440 401 Q N -0.375 119.202 119.800 -0.372 0.000 2.049 401 Q HA -0.089 4.251 4.340 -0.000 0.000 0.198 401 Q C 2.184 178.029 176.000 -0.258 0.000 0.971 401 Q CA 1.558 57.159 55.803 -0.337 0.000 0.833 401 Q CB 0.105 28.705 28.738 -0.231 0.000 0.896 401 Q HN 0.184 nan 8.270 nan 0.000 0.434 402 V N 0.175 119.942 119.914 -0.245 0.000 2.358 402 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 402 V C 2.158 178.162 176.094 -0.151 0.000 1.047 402 V CA 1.302 63.494 62.300 -0.181 0.000 1.035 402 V CB -0.347 31.364 31.823 -0.186 0.000 0.658 402 V HN 0.200 nan 8.190 nan 0.000 0.452 403 V N 0.897 120.711 119.914 -0.167 0.000 2.626 403 V HA -0.164 3.956 4.120 -0.000 0.000 0.252 403 V C 2.415 178.474 176.094 -0.059 0.000 1.067 403 V CA 2.449 64.703 62.300 -0.076 0.000 1.081 403 V CB -0.146 31.681 31.823 0.008 0.000 0.686 403 V HN 0.856 nan 8.190 nan 0.000 0.468 404 T N -6.489 107.988 114.554 -0.130 0.000 3.023 404 T HA 0.070 4.420 4.350 -0.000 0.000 0.253 404 T C 1.394 176.059 174.700 -0.058 0.000 1.038 404 T CA 0.922 62.965 62.100 -0.095 0.000 0.962 404 T CB 0.683 69.385 68.868 -0.277 0.000 1.018 404 T HN 0.312 nan 8.240 nan 0.000 0.521 405 T N -0.553 113.944 114.554 -0.095 0.000 3.010 405 T HA 0.491 4.841 4.350 -0.000 0.000 0.253 405 T C 1.445 176.124 174.700 -0.035 0.000 0.939 405 T CA 0.755 62.825 62.100 -0.049 0.000 0.910 405 T CB 0.100 68.915 68.868 -0.088 0.000 1.226 405 T HN 0.636 nan 8.240 nan 0.000 0.508 406 G N 2.282 111.048 108.800 -0.057 0.000 2.194 406 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.236 406 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.236 406 G C 0.027 174.900 174.900 -0.046 0.000 0.987 406 G CA 0.531 45.606 45.100 -0.041 0.000 0.635 406 G HN 0.760 nan 8.290 nan 0.000 0.520 407 K N -1.497 118.869 120.400 -0.058 0.000 2.533 407 K HA 0.811 5.131 4.320 -0.000 0.000 0.284 407 K C -1.078 175.481 176.600 -0.069 0.000 1.025 407 K CA -1.343 54.914 56.287 -0.051 0.000 0.900 407 K CB 1.466 33.952 32.500 -0.025 0.000 1.519 407 K HN 0.051 nan 8.250 nan 0.000 0.432 408 R N 1.898 122.365 120.500 -0.055 0.000 2.388 408 R HA 0.364 4.704 4.340 -0.000 0.000 0.314 408 R C -0.945 175.345 176.300 -0.018 0.000 0.959 408 R CA -0.616 55.450 56.100 -0.056 0.000 0.851 408 R CB 0.763 31.022 30.300 -0.068 0.000 1.168 408 R HN 0.694 nan 8.270 nan 0.000 0.472 409 L N 3.041 124.271 121.223 0.011 0.000 2.416 409 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 409 L C 1.206 178.093 176.870 0.028 0.000 1.161 409 L CA -0.048 54.816 54.840 0.040 0.000 0.845 409 L CB 1.011 43.129 42.059 0.098 0.000 1.119 409 L HN 0.656 nan 8.230 nan 0.000 0.464 410 S N 2.495 118.207 115.700 0.019 0.000 2.624 410 S HA 0.295 4.765 4.470 -0.000 0.000 0.263 410 S C -1.904 172.714 174.600 0.030 0.000 1.287 410 S CA -1.147 57.062 58.200 0.015 0.000 0.990 410 S CB 1.083 64.286 63.200 0.006 0.000 0.950 410 S HN 0.392 nan 8.310 nan 0.000 0.561 411 P HA -0.072 nan 4.420 nan 0.000 0.215 411 P C 1.074 178.414 177.300 0.067 0.000 1.153 411 P CA 1.284 64.414 63.100 0.050 0.000 0.853 411 P CB -0.040 31.680 31.700 0.032 0.000 0.788 412 E N -0.309 119.910 120.200 0.033 0.000 2.110 412 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 412 E C 1.918 178.559 176.600 0.068 0.000 0.988 412 E CA 1.175 57.594 56.400 0.031 0.000 0.804 412 E CB -0.732 28.959 29.700 -0.016 0.000 0.745 412 E HN 0.431 nan 8.360 nan 0.000 0.458 413 E N -0.081 120.140 120.200 0.036 0.000 2.072 413 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 413 E C 2.062 178.641 176.600 -0.035 0.000 0.985 413 E CA 1.036 57.445 56.400 0.015 0.000 0.801 413 E CB 0.041 29.750 29.700 0.016 0.000 0.750 413 E HN 0.068 nan 8.360 nan 0.000 0.452 414 V N 1.146 121.038 119.914 -0.036 0.000 2.343 414 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 414 V C 1.998 177.966 176.094 -0.210 0.000 1.051 414 V CA 1.683 63.870 62.300 -0.188 0.000 1.036 414 V CB -0.516 31.291 31.823 -0.026 0.000 0.654 414 V HN 0.234 nan 8.190 nan 0.000 0.451 415 F N 1.460 121.321 119.950 -0.148 0.000 2.091 415 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 415 F C 2.465 178.180 175.800 -0.141 0.000 1.103 415 F CA 2.413 60.341 58.000 -0.119 0.000 1.228 415 F CB -0.195 38.764 39.000 -0.069 0.000 0.984 415 F HN 0.175 nan 8.300 nan 0.000 0.477 416 E N 0.208 120.469 120.200 0.102 0.000 2.051 416 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 416 E C 2.129 178.640 176.600 -0.149 0.000 0.991 416 E CA 1.559 57.974 56.400 0.024 0.000 0.799 416 E CB -0.468 29.261 29.700 0.048 0.000 0.748 416 E HN 0.391 nan 8.360 nan 0.000 0.449 417 Q N -0.181 119.459 119.800 -0.266 0.000 2.135 417 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 417 Q C 2.336 178.106 176.000 -0.383 0.000 0.981 417 Q CA 1.396 56.976 55.803 -0.373 0.000 0.856 417 Q CB -0.459 27.812 28.738 -0.779 0.000 0.902 417 Q HN 0.285 nan 8.270 nan 0.000 0.425 418 V N 0.683 120.316 119.914 -0.468 0.000 2.346 418 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 418 V C 1.934 177.848 176.094 -0.300 0.000 1.037 418 V CA 1.801 63.892 62.300 -0.347 0.000 1.029 418 V CB -0.605 31.000 31.823 -0.362 0.000 0.663 418 V HN 0.278 nan 8.190 nan 0.000 0.454 419 D N 0.694 120.848 120.400 -0.410 0.000 2.228 419 D HA -0.236 4.404 4.640 -0.000 0.000 0.203 419 D C 2.122 178.333 176.300 -0.149 0.000 0.988 419 D CA 1.414 55.224 54.000 -0.318 0.000 0.864 419 D CB -0.061 40.539 40.800 -0.333 0.000 0.928 419 D HN 0.631 nan 8.370 nan 0.000 0.469 420 K N 0.022 120.350 120.400 -0.119 0.000 2.365 420 K HA 0.002 4.322 4.320 -0.000 0.000 0.197 420 K C 0.646 177.216 176.600 -0.050 0.000 1.042 420 K CA 0.063 56.312 56.287 -0.062 0.000 0.987 420 K CB -0.111 32.365 32.500 -0.041 0.000 0.779 420 K HN 0.161 nan 8.250 nan 0.000 0.484 421 I N 3.773 124.303 120.570 -0.065 0.000 2.775 421 I HA -0.107 4.063 4.170 -0.000 0.000 0.290 421 I C 0.674 176.770 176.117 -0.036 0.000 1.203 421 I CA 0.344 61.617 61.300 -0.045 0.000 1.433 421 I CB 0.465 38.432 38.000 -0.056 0.000 1.354 421 I HN 0.317 nan 8.210 nan 0.000 0.579 422 T N 2.237 116.779 114.554 -0.020 0.000 2.950 422 T HA 0.281 4.631 4.350 -0.000 0.000 0.288 422 T C 0.780 175.477 174.700 -0.005 0.000 1.035 422 T CA -0.989 61.104 62.100 -0.012 0.000 1.028 422 T CB 2.068 70.933 68.868 -0.004 0.000 1.109 422 T HN 0.659 nan 8.240 nan 0.000 0.514 423 K N 0.360 120.760 120.400 -0.000 0.000 2.044 423 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 423 K C 1.557 178.165 176.600 0.014 0.000 1.049 423 K CA 2.309 58.600 56.287 0.008 0.000 0.927 423 K CB -0.521 31.985 32.500 0.010 0.000 0.713 423 K HN 0.762 nan 8.250 nan 0.000 0.443 424 D N 0.631 121.038 120.400 0.012 0.000 2.123 424 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 424 D C 1.530 177.845 176.300 0.025 0.000 0.992 424 D CA 1.492 55.501 54.000 0.016 0.000 0.833 424 D CB 0.013 40.819 40.800 0.011 0.000 0.954 424 D HN 0.239 nan 8.370 nan 0.000 0.455 425 D N -0.184 120.229 120.400 0.021 0.000 2.104 425 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 425 D C 2.260 178.597 176.300 0.062 0.000 0.994 425 D CA 0.768 54.788 54.000 0.034 0.000 0.830 425 D CB -0.246 40.562 40.800 0.014 0.000 0.959 425 D HN 0.358 nan 8.370 nan 0.000 0.452 426 I N 0.894 121.485 120.570 0.035 0.000 2.179 426 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 426 I C 2.515 178.693 176.117 0.101 0.000 1.088 426 I CA 0.727 62.056 61.300 0.048 0.000 1.357 426 I CB -0.141 37.866 38.000 0.012 0.000 1.051 426 I HN -0.052 nan 8.210 nan 0.000 0.409 427 I N -0.221 120.389 120.570 0.066 0.000 2.163 427 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 427 I C 2.612 178.764 176.117 0.058 0.000 1.085 427 I CA 1.229 62.563 61.300 0.057 0.000 1.347 427 I CB -0.386 37.635 38.000 0.035 0.000 1.044 427 I HN 0.261 nan 8.210 nan 0.000 0.408 428 M N -0.497 119.141 119.600 0.064 0.000 2.065 428 M HA -0.270 4.210 4.480 -0.000 0.000 0.259 428 M C 2.259 178.608 176.300 0.082 0.000 1.069 428 M CA 2.026 57.358 55.300 0.053 0.000 1.110 428 M CB -1.382 31.244 32.600 0.044 0.000 1.328 428 M HN 0.438 nan 8.290 nan 0.000 0.405 429 W N 0.905 122.161 121.300 -0.074 0.000 2.335 429 W HA -0.202 4.458 4.660 -0.000 0.000 0.311 429 W C 2.498 178.912 176.519 -0.174 0.000 1.213 429 W CA 2.754 60.039 57.345 -0.100 0.000 1.274 429 W CB -0.313 29.062 29.460 -0.143 0.000 1.148 429 W HN 0.287 nan 8.180 nan 0.000 0.498 430 A N 0.307 123.207 122.820 0.132 0.000 1.902 430 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 430 A C 1.894 179.317 177.584 -0.268 0.000 1.181 430 A CA 1.868 53.827 52.037 -0.131 0.000 0.623 430 A CB -1.081 17.922 19.000 0.006 0.000 0.818 430 A HN 0.454 nan 8.150 nan 0.000 0.443 431 N N -1.941 116.680 118.700 -0.133 0.000 2.381 431 N HA -0.132 4.608 4.740 -0.000 0.000 0.182 431 N C 1.462 176.877 175.510 -0.159 0.000 1.025 431 N CA 1.402 54.379 53.050 -0.122 0.000 0.888 431 N CB -0.220 38.237 38.487 -0.049 0.000 0.965 431 N HN 0.702 nan 8.380 nan 0.000 0.438 432 Y N 1.647 121.729 120.300 -0.363 0.000 2.230 432 Y HA 0.111 4.661 4.550 -0.000 0.000 0.294 432 Y C 2.074 177.642 175.900 -0.553 0.000 1.120 432 Y CA 1.133 58.989 58.100 -0.406 0.000 1.129 432 Y CB -0.031 38.183 38.460 -0.409 0.000 1.040 432 Y HN -0.179 nan 8.280 nan 0.000 0.519 433 R N 0.387 120.259 120.500 -1.046 0.000 2.193 433 R HA 0.123 4.463 4.340 -0.000 0.000 0.213 433 R C 1.182 176.931 176.300 -0.919 0.000 1.055 433 R CA 0.876 56.237 56.100 -1.232 0.000 0.995 433 R CB -0.381 28.833 30.300 -1.810 0.000 0.893 433 R HN 0.408 nan 8.270 nan 0.000 0.459 434 L N 0.403 121.186 121.223 -0.734 0.000 2.965 434 L HA 0.297 4.637 4.340 -0.000 0.000 0.254 434 L C -0.045 176.646 176.870 -0.298 0.000 1.220 434 L CA -0.251 54.286 54.840 -0.506 0.000 1.023 434 L CB 0.262 42.017 42.059 -0.507 0.000 1.355 434 L HN -0.117 nan 8.230 nan 0.000 0.545 435 Q N 1.175 120.785 119.800 -0.317 0.000 2.274 435 Q HA 0.330 4.670 4.340 -0.000 0.000 0.268 435 Q C -0.356 175.512 176.000 -0.219 0.000 1.015 435 Q CA -0.307 55.372 55.803 -0.206 0.000 0.775 435 Q CB 1.022 29.663 28.738 -0.162 0.000 1.256 435 Q HN 0.155 nan 8.270 nan 0.000 0.442 436 N N 2.781 121.385 118.700 -0.160 0.000 2.725 436 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 436 N C -1.235 174.160 175.510 -0.191 0.000 1.031 436 N CA 0.995 53.960 53.050 -0.142 0.000 0.720 436 N CB -0.431 37.987 38.487 -0.116 0.000 0.930 436 N HN 0.576 nan 8.380 nan 0.000 0.543 437 K N 0.095 120.360 120.400 -0.225 0.000 2.385 437 K HA 0.522 4.842 4.320 -0.000 0.000 0.248 437 K C -2.296 174.178 176.600 -0.210 0.000 0.955 437 K CA -1.376 54.739 56.287 -0.286 0.000 0.816 437 K CB 2.497 34.726 32.500 -0.452 0.000 1.250 437 K HN -0.089 nan 8.250 nan 0.000 0.434 438 P HA 0.156 nan 4.420 nan 0.000 0.274 438 P C -0.543 176.741 177.300 -0.027 0.000 1.231 438 P CA -0.454 62.617 63.100 -0.049 0.000 0.790 438 P CB 1.033 32.777 31.700 0.074 0.000 0.951 439 V N 0.122 120.132 119.914 0.160 0.000 2.823 439 V HA 0.773 4.893 4.120 -0.000 0.000 0.312 439 V C -0.643 175.634 176.094 0.305 0.000 1.072 439 V CA -0.631 61.824 62.300 0.258 0.000 0.937 439 V CB 1.997 33.930 31.823 0.183 0.000 1.013 439 V HN 0.785 nan 8.190 nan 0.000 0.430 440 S N 6.565 122.457 115.700 0.320 0.000 2.536 440 S HA 0.860 5.330 4.470 -0.000 0.000 0.298 440 S C -0.669 173.988 174.600 0.096 0.000 1.083 440 S CA -0.765 57.494 58.200 0.098 0.000 0.995 440 S CB 1.949 65.073 63.200 -0.126 0.000 1.058 440 S HN 1.377 nan 8.310 nan 0.000 0.488 441 M N 2.362 121.961 119.600 -0.002 0.000 2.484 441 M HA 0.640 5.120 4.480 -0.000 0.000 0.289 441 M C -2.334 173.885 176.300 -0.134 0.000 1.206 441 M CA -0.682 54.603 55.300 -0.025 0.000 0.892 441 M CB 2.166 34.751 32.600 -0.026 0.000 1.712 441 M HN 0.672 nan 8.290 nan 0.000 0.462 442 V N 2.483 122.335 119.914 -0.103 0.000 2.709 442 V HA 0.900 5.020 4.120 -0.000 0.000 0.308 442 V C -0.810 175.220 176.094 -0.107 0.000 1.062 442 V CA -0.692 61.522 62.300 -0.144 0.000 0.901 442 V CB 1.742 33.516 31.823 -0.082 0.000 1.003 442 V HN 0.947 nan 8.190 nan 0.000 0.425 443 A N 4.457 127.211 122.820 -0.110 0.000 2.359 443 A HA 0.911 5.231 4.320 -0.000 0.000 0.303 443 A C -1.551 176.044 177.584 0.019 0.000 1.066 443 A CA -0.488 51.558 52.037 0.014 0.000 0.730 443 A CB 1.546 20.638 19.000 0.155 0.000 1.211 443 A HN 0.957 nan 8.150 nan 0.000 0.439 444 L N 2.793 124.029 121.223 0.021 0.000 2.376 444 L HA 0.857 5.197 4.340 -0.000 0.000 0.275 444 L C 0.389 177.253 176.870 -0.010 0.000 0.987 444 L CA 1.396 56.224 54.840 -0.020 0.000 0.828 444 L CB 1.381 43.402 42.059 -0.063 0.000 1.249 444 L HN 1.970 nan 8.230 nan 0.000 0.409 445 G N 3.904 112.682 108.800 -0.036 0.000 2.317 445 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.196 445 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.196 445 G C -0.844 174.040 174.900 -0.027 0.000 1.255 445 G CA -0.229 44.843 45.100 -0.047 0.000 1.243 445 G HN 0.879 nan 8.290 nan 0.000 0.535 446 N N 1.394 120.078 118.700 -0.028 0.000 2.498 446 N HA 0.289 5.029 4.740 -0.000 0.000 0.277 446 N C 1.388 176.881 175.510 -0.028 0.000 1.208 446 N CA 1.184 54.215 53.050 -0.031 0.000 1.029 446 N CB 0.661 39.128 38.487 -0.034 0.000 1.403 446 N HN 0.675 nan 8.380 nan 0.000 0.500 447 T N 0.760 115.296 114.554 -0.029 0.000 3.035 447 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 447 T C 1.833 176.449 174.700 -0.140 0.000 1.109 447 T CA 1.643 63.717 62.100 -0.043 0.000 1.119 447 T CB -0.131 68.720 68.868 -0.029 0.000 0.900 447 T HN 0.605 nan 8.240 nan 0.000 0.503 448 S N -0.134 115.492 115.700 -0.123 0.000 2.402 448 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 448 S C 2.051 176.568 174.600 -0.139 0.000 1.030 448 S CA 1.950 60.065 58.200 -0.141 0.000 1.003 448 S CB -1.077 62.063 63.200 -0.099 0.000 0.813 448 S HN 0.526 nan 8.310 nan 0.000 0.477 449 T N 0.877 115.368 114.554 -0.105 0.000 3.122 449 T HA 0.369 4.719 4.350 -0.000 0.000 0.250 449 T C 0.008 174.647 174.700 -0.101 0.000 1.067 449 T CA -0.308 61.735 62.100 -0.096 0.000 0.966 449 T CB -0.355 68.477 68.868 -0.061 0.000 1.002 449 T HN 0.199 nan 8.240 nan 0.000 0.542 450 V N 5.237 125.094 119.914 -0.095 0.000 2.432 450 V HA 0.415 4.535 4.120 -0.000 0.000 0.275 450 V C -1.817 174.246 176.094 -0.050 0.000 1.043 450 V CA -1.857 60.427 62.300 -0.026 0.000 0.925 450 V CB 1.263 33.169 31.823 0.139 0.000 0.985 450 V HN 0.391 nan 8.190 nan 0.000 0.466 451 P HA 0.114 nan 4.420 nan 0.000 0.274 451 P C -0.376 176.991 177.300 0.113 0.000 1.246 451 P CA -0.540 62.448 63.100 -0.186 0.000 0.795 451 P CB 0.706 32.059 31.700 -0.579 0.000 1.006 452 N N 0.184 118.968 118.700 0.141 0.000 2.482 452 N HA -0.004 4.736 4.740 -0.000 0.000 0.260 452 N C 1.306 176.967 175.510 0.252 0.000 1.236 452 N CA -0.071 53.144 53.050 0.275 0.000 0.938 452 N CB 0.877 39.498 38.487 0.222 0.000 1.128 452 N HN -0.001 nan 8.380 nan 0.000 0.448 453 V N 1.864 121.892 119.914 0.189 0.000 2.515 453 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 453 V C 2.233 178.413 176.094 0.144 0.000 1.058 453 V CA 2.147 64.531 62.300 0.140 0.000 1.064 453 V CB -0.550 31.322 31.823 0.081 0.000 0.675 453 V HN 0.847 nan 8.190 nan 0.000 0.461 454 S N -1.047 114.738 115.700 0.143 0.000 2.461 454 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 454 S C 1.932 176.601 174.600 0.115 0.000 1.005 454 S CA 1.059 59.323 58.200 0.106 0.000 0.942 454 S CB -0.611 62.642 63.200 0.088 0.000 0.776 454 S HN 0.653 nan 8.310 nan 0.000 0.514 455 Y N 2.381 122.712 120.300 0.052 0.000 2.163 455 Y HA 0.063 4.613 4.550 -0.000 0.000 0.288 455 Y C 1.883 177.805 175.900 0.037 0.000 1.136 455 Y CA 1.288 59.411 58.100 0.039 0.000 1.147 455 Y CB -0.442 38.044 38.460 0.043 0.000 0.987 455 Y HN 0.217 nan 8.280 nan 0.000 0.509 456 I N 0.438 121.178 120.570 0.283 0.000 2.163 456 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 456 I C 2.240 178.393 176.117 0.061 0.000 1.085 456 I CA 1.941 63.353 61.300 0.187 0.000 1.347 456 I CB -0.466 37.659 38.000 0.208 0.000 1.044 456 I HN 0.330 nan 8.210 nan 0.000 0.408 457 E N 0.455 120.688 120.200 0.055 0.000 2.077 457 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 457 E C 2.046 178.626 176.600 -0.034 0.000 0.989 457 E CA 1.228 57.639 56.400 0.019 0.000 0.800 457 E CB -0.179 29.533 29.700 0.020 0.000 0.746 457 E HN 0.514 nan 8.360 nan 0.000 0.452 458 E N 1.218 121.375 120.200 -0.073 0.000 2.038 458 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 458 E C 1.886 178.397 176.600 -0.149 0.000 1.000 458 E CA 1.159 57.489 56.400 -0.117 0.000 0.803 458 E CB 0.222 29.826 29.700 -0.160 0.000 0.750 458 E HN -0.050 nan 8.360 nan 0.000 0.448 459 K N 0.402 120.662 120.400 -0.234 0.000 2.097 459 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 459 K C 2.185 178.736 176.600 -0.081 0.000 1.049 459 K CA 0.591 56.757 56.287 -0.202 0.000 0.933 459 K CB -0.529 31.798 32.500 -0.289 0.000 0.717 459 K HN 0.219 nan 8.250 nan 0.000 0.442 460 L N 1.921 123.126 121.223 -0.030 0.000 2.044 460 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 460 L C 1.429 178.301 176.870 0.004 0.000 1.075 460 L CA 1.738 56.599 54.840 0.036 0.000 0.747 460 L CB -0.551 41.572 42.059 0.106 0.000 0.903 460 L HN 0.093 nan 8.230 nan 0.000 0.435 461 N N -0.442 118.242 118.700 -0.026 0.000 2.409 461 N HA -0.094 4.646 4.740 -0.000 0.000 0.179 461 N C 0.837 176.322 175.510 -0.041 0.000 1.032 461 N CA 0.208 53.234 53.050 -0.041 0.000 0.898 461 N CB -0.154 38.303 38.487 -0.051 0.000 0.971 461 N HN 0.564 nan 8.380 nan 0.000 0.441 462 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 462 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 462 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 462 Q CB 0.000 28.698 28.738 -0.067 0.000 1.108 462 Q HN 0.000 nan 8.270 nan 0.000 0.481