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 2x4n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRCWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTCH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.939 3.960 -0.036 0.000 0.244 1 G C 0.000 174.811 174.900 -0.148 0.000 0.946 1 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 2 S N -0.771 114.785 115.700 -0.241 0.000 2.669 2 S HA 0.795 5.244 4.470 -0.036 0.000 0.270 2 S C -0.396 173.858 174.600 -0.577 0.000 1.225 2 S CA -0.324 57.736 58.200 -0.234 0.000 0.991 2 S CB 1.218 64.353 63.200 -0.107 0.000 0.987 2 S HN 0.778 nan 8.310 nan 0.000 0.552 3 H N -0.424 118.619 119.070 -0.045 0.000 2.985 3 H HA 0.671 5.204 4.556 -0.038 0.000 0.360 3 H C -0.885 174.418 175.328 -0.043 0.000 1.221 3 H CA -0.602 55.407 56.048 -0.065 0.000 1.121 3 H CB 1.827 31.484 29.762 -0.175 0.000 1.854 3 H HN 0.900 nan 8.280 nan 0.000 0.551 4 S N 0.853 116.638 115.700 0.143 0.000 2.564 4 S HA 0.595 5.044 4.470 -0.036 0.000 0.274 4 S C -0.798 173.906 174.600 0.173 0.000 1.124 4 S CA -0.935 57.349 58.200 0.140 0.000 0.869 4 S CB 2.660 65.963 63.200 0.172 0.000 1.105 4 S HN 0.607 nan 8.310 nan 0.000 0.472 5 M N 2.256 121.962 119.600 0.178 0.000 2.321 5 M HA 0.657 5.116 4.480 -0.036 0.000 0.315 5 M C -1.350 175.065 176.300 0.192 0.000 1.052 5 M CA -0.311 55.118 55.300 0.215 0.000 0.936 5 M CB 1.510 34.267 32.600 0.261 0.000 1.639 5 M HN 0.906 nan 8.290 nan 0.000 0.433 6 R N 2.946 123.523 120.500 0.128 0.000 2.651 6 R HA 0.543 4.861 4.340 -0.036 0.000 0.278 6 R C -2.052 174.097 176.300 -0.251 0.000 1.010 6 R CA -0.593 55.513 56.100 0.010 0.000 0.896 6 R CB 2.160 32.491 30.300 0.052 0.000 1.211 6 R HN 0.596 nan 8.270 nan 0.000 0.456 7 Y N 1.399 121.507 120.300 -0.320 0.000 2.429 7 Y HA 0.511 5.041 4.550 -0.033 0.000 0.342 7 Y C -0.638 174.701 175.900 -0.935 0.000 1.004 7 Y CA -0.657 57.127 58.100 -0.528 0.000 1.075 7 Y CB 1.495 39.612 38.460 -0.572 0.000 1.214 7 Y HN 0.395 nan 8.280 nan 0.000 0.455 8 F N 3.364 123.000 119.950 -0.523 0.000 2.477 8 F HA 0.546 5.053 4.527 -0.033 0.000 0.335 8 F C -1.219 174.176 175.800 -0.674 0.000 1.130 8 F CA -0.907 56.849 58.000 -0.405 0.000 0.948 8 F CB 1.044 39.952 39.000 -0.155 0.000 1.154 8 F HN 0.214 nan 8.300 nan 0.000 0.439 9 F N 1.182 121.153 119.950 0.035 0.000 2.477 9 F HA 0.558 5.066 4.527 -0.032 0.000 0.335 9 F C -0.048 175.672 175.800 -0.132 0.000 1.130 9 F CA -0.845 57.063 58.000 -0.154 0.000 0.948 9 F CB 2.175 41.105 39.000 -0.116 0.000 1.154 9 F HN 0.217 nan 8.300 nan 0.000 0.439 10 T N 1.673 116.162 114.554 -0.109 0.000 2.809 10 T HA 0.425 4.753 4.350 -0.036 0.000 0.284 10 T C -0.747 173.957 174.700 0.007 0.000 0.992 10 T CA -0.740 61.350 62.100 -0.017 0.000 0.957 10 T CB 1.552 70.402 68.868 -0.030 0.000 0.942 10 T HN 0.469 nan 8.240 nan 0.000 0.439 11 S N 2.632 118.440 115.700 0.181 0.000 2.552 11 S HA 0.653 5.101 4.470 -0.036 0.000 0.314 11 S C -0.789 173.936 174.600 0.207 0.000 1.099 11 S CA -0.550 57.827 58.200 0.294 0.000 1.070 11 S CB 0.482 63.982 63.200 0.499 0.000 0.998 11 S HN 0.492 nan 8.310 nan 0.000 0.474 12 V N 5.155 125.167 119.914 0.164 0.000 2.380 12 V HA 0.418 4.517 4.120 -0.036 0.000 0.286 12 V C 0.328 176.493 176.094 0.119 0.000 1.015 12 V CA -0.937 61.434 62.300 0.118 0.000 0.834 12 V CB 1.238 33.098 31.823 0.062 0.000 1.009 12 V HN 0.978 nan 8.190 nan 0.000 0.428 13 S N 5.320 121.103 115.700 0.138 0.000 2.560 13 S HA 0.359 4.808 4.470 -0.036 0.000 0.284 13 S C 0.116 174.770 174.600 0.090 0.000 1.327 13 S CA -0.250 58.027 58.200 0.127 0.000 1.055 13 S CB 0.395 63.692 63.200 0.162 0.000 0.868 13 S HN 0.733 nan 8.310 nan 0.000 0.506 14 R N 2.310 122.855 120.500 0.075 0.000 2.585 14 R HA 0.304 4.623 4.340 -0.036 0.000 0.278 14 R C -3.045 173.284 176.300 0.048 0.000 1.663 14 R CA -1.623 54.508 56.100 0.052 0.000 1.592 14 R CB 1.172 31.497 30.300 0.041 0.000 1.200 14 R HN 0.480 nan 8.270 nan 0.000 0.611 15 P HA 0.066 nan 4.420 nan 0.000 0.265 15 P C 0.806 178.127 177.300 0.035 0.000 1.222 15 P CA 0.779 63.908 63.100 0.049 0.000 0.767 15 P CB 1.024 32.760 31.700 0.059 0.000 0.801 16 G N 3.518 112.336 108.800 0.030 0.000 2.194 16 G HA2 -0.256 3.683 3.960 -0.036 0.000 0.236 16 G HA3 -0.256 3.683 3.960 -0.036 0.000 0.236 16 G C 0.514 175.425 174.900 0.019 0.000 0.987 16 G CA -0.459 44.655 45.100 0.022 0.000 0.635 16 G HN 0.544 nan 8.290 nan 0.000 0.520 17 R N 0.373 120.887 120.500 0.022 0.000 2.881 17 R HA 0.489 4.807 4.340 -0.036 0.000 0.331 17 R C 1.173 177.487 176.300 0.024 0.000 1.207 17 R CA 0.334 56.445 56.100 0.019 0.000 1.265 17 R CB 0.496 30.806 30.300 0.016 0.000 1.351 17 R HN 1.353 nan 8.270 nan 0.000 0.613 18 G N 1.283 110.098 108.800 0.024 0.000 2.569 18 G HA2 -0.282 3.656 3.960 -0.036 0.000 0.259 18 G HA3 -0.282 3.656 3.960 -0.036 0.000 0.259 18 G C -0.300 174.622 174.900 0.036 0.000 1.263 18 G CA -0.485 44.631 45.100 0.027 0.000 0.928 18 G HN 0.322 nan 8.290 nan 0.000 0.572 19 E N 1.506 121.730 120.200 0.040 0.000 2.392 19 E HA 0.394 4.723 4.350 -0.036 0.000 0.259 19 E C -2.029 174.612 176.600 0.069 0.000 1.108 19 E CA -1.365 55.067 56.400 0.053 0.000 0.916 19 E CB -0.123 29.608 29.700 0.052 0.000 0.989 19 E HN 0.293 nan 8.360 nan 0.000 0.432 20 P HA 0.021 nan 4.420 nan 0.000 0.266 20 P C -0.018 177.365 177.300 0.138 0.000 1.195 20 P CA 0.234 63.405 63.100 0.117 0.000 0.768 20 P CB 0.473 32.262 31.700 0.148 0.000 0.838 21 R N 2.659 123.234 120.500 0.124 0.000 2.491 21 R HA 0.320 4.638 4.340 -0.036 0.000 0.283 21 R C -1.016 175.415 176.300 0.219 0.000 1.072 21 R CA -0.141 56.034 56.100 0.125 0.000 1.048 21 R CB 0.000 30.336 30.300 0.059 0.000 0.983 21 R HN 0.416 nan 8.270 nan 0.000 0.450 22 F N 5.814 125.800 119.950 0.060 0.000 2.539 22 F HA 0.472 4.979 4.527 -0.034 0.000 0.328 22 F C -1.177 174.686 175.800 0.105 0.000 1.148 22 F CA -0.693 57.375 58.000 0.113 0.000 0.940 22 F CB 0.891 40.002 39.000 0.184 0.000 1.194 22 F HN 0.328 nan 8.300 nan 0.000 0.438 23 I N 5.200 125.497 120.570 -0.455 0.000 2.569 23 I HA 0.766 4.915 4.170 -0.036 0.000 0.296 23 I C -0.677 175.125 176.117 -0.524 0.000 1.028 23 I CA -0.895 60.191 61.300 -0.356 0.000 1.082 23 I CB 2.010 39.891 38.000 -0.197 0.000 1.264 23 I HN 0.733 nan 8.210 nan 0.000 0.429 24 A N 5.677 128.345 122.820 -0.253 0.000 2.414 24 A HA 0.879 5.177 4.320 -0.036 0.000 0.306 24 A C -0.984 176.507 177.584 -0.157 0.000 1.054 24 A CA -0.570 51.313 52.037 -0.257 0.000 0.724 24 A CB 1.793 20.780 19.000 -0.022 0.000 1.267 24 A HN 0.598 nan 8.150 nan 0.000 0.418 25 V N -0.589 119.214 119.914 -0.185 0.000 2.876 25 V HA 0.991 5.090 4.120 -0.036 0.000 0.312 25 V C 0.028 176.085 176.094 -0.061 0.000 1.085 25 V CA -0.090 62.140 62.300 -0.117 0.000 0.945 25 V CB 1.526 33.297 31.823 -0.087 0.000 1.017 25 V HN 1.557 nan 8.190 nan 0.000 0.428 26 G N 1.956 110.580 108.800 -0.293 0.000 2.452 26 G HA2 0.720 4.658 3.960 -0.036 0.000 0.324 26 G HA3 0.720 4.658 3.960 -0.036 0.000 0.324 26 G C -1.909 172.715 174.900 -0.459 0.000 1.214 26 G CA -0.683 44.084 45.100 -0.555 0.000 0.947 26 G HN 0.725 nan 8.290 nan 0.000 0.478 27 Y N 0.198 120.504 120.300 0.009 0.000 2.499 27 Y HA 0.547 5.072 4.550 -0.041 0.000 0.347 27 Y C -0.129 176.035 175.900 0.439 0.000 0.987 27 Y CA -0.842 57.455 58.100 0.328 0.000 1.044 27 Y CB 2.981 41.611 38.460 0.284 0.000 1.245 27 Y HN 0.373 nan 8.280 nan 0.000 0.461 28 V N 3.806 124.057 119.914 0.561 0.000 2.448 28 V HA 0.263 4.361 4.120 -0.036 0.000 0.295 28 V C -0.223 176.081 176.094 0.350 0.000 1.025 28 V CA -0.795 61.692 62.300 0.312 0.000 0.859 28 V CB 1.091 32.946 31.823 0.055 0.000 0.988 28 V HN 0.983 nan 8.190 nan 0.000 0.431 29 D N 3.254 123.826 120.400 0.287 0.000 3.750 29 D HA -0.252 4.366 4.640 -0.036 0.000 0.149 29 D C 0.508 176.988 176.300 0.299 0.000 0.867 29 D CA 1.907 56.059 54.000 0.255 0.000 1.010 29 D CB -0.254 40.714 40.800 0.280 0.000 0.462 29 D HN 0.717 nan 8.370 nan 0.000 0.436 30 D N 0.874 121.479 120.400 0.341 0.000 2.427 30 D HA 0.187 4.805 4.640 -0.036 0.000 0.224 30 D C -0.289 176.436 176.300 0.708 0.000 1.157 30 D CA 0.378 54.615 54.000 0.396 0.000 0.828 30 D CB 0.298 41.188 40.800 0.151 0.000 0.974 30 D HN 0.091 nan 8.370 nan 0.000 0.498 31 T N 0.253 115.223 114.554 0.693 0.000 2.876 31 T HA 0.306 4.634 4.350 -0.036 0.000 0.289 31 T C -0.290 174.682 174.700 0.453 0.000 1.014 31 T CA -0.689 61.750 62.100 0.564 0.000 0.986 31 T CB 3.011 72.163 68.868 0.474 0.000 1.021 31 T HN -0.084 nan 8.240 nan 0.000 0.458 32 Q N 1.528 121.401 119.800 0.122 0.000 2.226 32 Q HA 0.559 4.878 4.340 -0.036 0.000 0.256 32 Q C -0.762 175.261 176.000 0.039 0.000 0.962 32 Q CA -0.766 54.901 55.803 -0.227 0.000 0.887 32 Q CB 0.674 29.017 28.738 -0.658 0.000 1.282 32 Q HN 0.786 nan 8.270 nan 0.000 0.449 33 F N 0.444 120.221 119.950 -0.289 0.000 2.964 33 F HA 0.452 4.953 4.527 -0.043 0.000 0.371 33 F C -0.902 174.781 175.800 -0.195 0.000 1.026 33 F CA -0.406 57.355 58.000 -0.399 0.000 1.106 33 F CB 0.354 38.914 39.000 -0.733 0.000 1.135 33 F HN 0.220 nan 8.300 nan 0.000 0.557 34 V N 1.655 121.149 119.914 -0.700 0.000 3.126 34 V HA 0.866 4.965 4.120 -0.036 0.000 0.314 34 V C -0.986 174.970 176.094 -0.231 0.000 1.138 34 V CA -0.801 61.271 62.300 -0.380 0.000 1.034 34 V CB 2.665 34.219 31.823 -0.449 0.000 1.075 34 V HN 0.498 nan 8.190 nan 0.000 0.442 35 R N 1.783 122.248 120.500 -0.057 0.000 3.112 35 R HA 0.569 4.887 4.340 -0.036 0.000 0.271 35 R C -2.400 173.983 176.300 0.138 0.000 1.008 35 R CA -0.646 55.441 56.100 -0.022 0.000 0.903 35 R CB 0.801 31.051 30.300 -0.083 0.000 1.267 35 R HN 0.617 nan 8.270 nan 0.000 0.514 36 F N 2.108 122.024 119.950 -0.057 0.000 2.639 36 F HA 0.402 4.906 4.527 -0.037 0.000 0.326 36 F C -1.974 173.820 175.800 -0.009 0.000 1.150 36 F CA -0.606 57.394 58.000 -0.000 0.000 1.057 36 F CB 2.252 41.298 39.000 0.078 0.000 1.300 36 F HN 0.744 nan 8.300 nan 0.000 0.486 37 D N 3.258 123.228 120.400 -0.717 0.000 2.462 37 D HA 0.214 4.833 4.640 -0.036 0.000 0.245 37 D C 0.901 176.776 176.300 -0.708 0.000 1.122 37 D CA 0.278 53.957 54.000 -0.535 0.000 0.864 37 D CB 1.810 42.440 40.800 -0.283 0.000 1.098 37 D HN 0.535 nan 8.370 nan 0.000 0.541 38 S N 2.842 118.239 115.700 -0.504 0.000 2.413 38 S HA -0.272 4.177 4.470 -0.036 0.000 0.237 38 S C 1.102 175.605 174.600 -0.161 0.000 1.044 38 S CA 1.262 59.331 58.200 -0.220 0.000 1.024 38 S CB -0.099 63.180 63.200 0.132 0.000 0.829 38 S HN 0.467 nan 8.310 nan 0.000 0.475 39 D N 2.168 122.479 120.400 -0.148 0.000 2.347 39 D HA 0.379 4.997 4.640 -0.036 0.000 0.215 39 D C 1.082 177.313 176.300 -0.115 0.000 0.976 39 D CA 0.835 54.777 54.000 -0.097 0.000 0.884 39 D CB -0.349 40.409 40.800 -0.070 0.000 0.915 39 D HN 0.665 nan 8.370 nan 0.000 0.526 40 A N 0.396 123.108 122.820 -0.179 0.000 2.310 40 A HA 0.505 4.804 4.320 -0.036 0.000 0.260 40 A C 1.540 179.064 177.584 -0.100 0.000 1.112 40 A CA 0.387 52.337 52.037 -0.145 0.000 0.804 40 A CB 0.424 19.314 19.000 -0.183 0.000 1.081 40 A HN 0.120 nan 8.150 nan 0.000 0.499 41 A N -0.091 122.685 122.820 -0.073 0.000 1.874 41 A HA 0.031 4.330 4.320 -0.036 0.000 0.214 41 A C 2.422 179.989 177.584 -0.028 0.000 1.189 41 A CA 2.010 54.020 52.037 -0.045 0.000 0.615 41 A CB -1.322 17.654 19.000 -0.040 0.000 0.830 41 A HN 1.636 nan 8.150 nan 0.000 0.443 42 S N -1.470 114.212 115.700 -0.031 0.000 2.383 42 S HA -0.236 4.213 4.470 -0.036 0.000 0.229 42 S C 0.890 175.518 174.600 0.046 0.000 1.030 42 S CA 1.404 59.602 58.200 -0.003 0.000 1.002 42 S CB -0.421 62.771 63.200 -0.014 0.000 0.829 42 S HN 0.538 nan 8.310 nan 0.000 0.467 43 Q N 0.328 120.168 119.800 0.066 0.000 2.457 43 Q HA -0.124 4.194 4.340 -0.036 0.000 0.283 43 Q C -0.676 175.531 176.000 0.344 0.000 1.234 43 Q CA 0.974 56.906 55.803 0.215 0.000 0.877 43 Q CB -1.262 27.569 28.738 0.155 0.000 1.250 43 Q HN 0.640 nan 8.270 nan 0.000 0.481 44 R N -0.317 120.370 120.500 0.312 0.000 2.803 44 R HA 0.533 4.851 4.340 -0.036 0.000 0.276 44 R C 0.288 176.823 176.300 0.390 0.000 0.978 44 R CA -1.381 54.873 56.100 0.256 0.000 0.939 44 R CB 0.707 31.064 30.300 0.095 0.000 1.179 44 R HN 0.183 nan 8.270 nan 0.000 0.472 45 M N 1.887 121.643 119.600 0.260 0.000 2.246 45 M HA 0.083 4.542 4.480 -0.036 0.000 0.350 45 M C -0.462 175.979 176.300 0.235 0.000 1.406 45 M CA 1.059 56.531 55.300 0.287 0.000 1.089 45 M CB 0.227 32.959 32.600 0.220 0.000 1.782 45 M HN 0.362 nan 8.290 nan 0.000 0.457 46 E N 5.938 126.220 120.200 0.137 0.000 2.263 46 E HA 0.568 4.896 4.350 -0.036 0.000 0.264 46 E C -2.566 174.013 176.600 -0.035 0.000 0.923 46 E CA -2.193 54.137 56.400 -0.117 0.000 0.802 46 E CB 1.088 30.719 29.700 -0.115 0.000 1.228 46 E HN 0.419 nan 8.360 nan 0.000 0.417 47 P HA 0.234 nan 4.420 nan 0.000 0.284 47 P C -0.345 176.902 177.300 -0.089 0.000 1.253 47 P CA -0.467 62.638 63.100 0.008 0.000 0.800 47 P CB 0.781 32.437 31.700 -0.074 0.000 0.961 48 R N 1.022 121.455 120.500 -0.111 0.000 2.566 48 R HA 0.570 4.889 4.340 -0.036 0.000 0.388 48 R C -0.224 175.974 176.300 -0.170 0.000 0.989 48 R CA -0.252 55.764 56.100 -0.140 0.000 1.164 48 R CB 0.618 30.826 30.300 -0.153 0.000 1.459 48 R HN 0.492 nan 8.270 nan 0.000 0.553 49 A N 1.405 124.065 122.820 -0.267 0.000 2.486 49 A HA 0.595 4.893 4.320 -0.036 0.000 0.300 49 A C -2.148 175.187 177.584 -0.416 0.000 1.048 49 A CA -1.212 50.582 52.037 -0.405 0.000 0.696 49 A CB 1.997 20.523 19.000 -0.790 0.000 1.278 49 A HN -0.188 nan 8.150 nan 0.000 0.405 50 P HA -0.129 nan 4.420 nan 0.000 0.218 50 P C 1.224 178.504 177.300 -0.033 0.000 1.149 50 P CA 1.408 64.460 63.100 -0.081 0.000 0.817 50 P CB -0.115 31.600 31.700 0.024 0.000 0.785 51 W N -0.741 120.586 121.300 0.044 0.000 2.937 51 W HA 0.172 4.801 4.660 -0.052 0.000 0.245 51 W C 1.162 177.714 176.519 0.054 0.000 1.306 51 W CA -0.227 57.140 57.345 0.038 0.000 1.470 51 W CB -1.082 28.384 29.460 0.009 0.000 1.132 51 W HN -0.134 nan 8.180 nan 0.000 0.675 52 I N 1.241 121.632 120.570 -0.298 0.000 3.941 52 I HA 0.031 4.179 4.170 -0.036 0.000 0.321 52 I C 2.174 178.376 176.117 0.142 0.000 1.284 52 I CA 0.685 61.895 61.300 -0.149 0.000 1.226 52 I CB -0.114 37.632 38.000 -0.423 0.000 1.045 52 I HN -0.180 nan 8.210 nan 0.000 0.420 53 E N 0.213 120.486 120.200 0.122 0.000 2.209 53 E HA -0.180 4.148 4.350 -0.036 0.000 0.196 53 E C 0.676 177.446 176.600 0.283 0.000 0.993 53 E CA 0.729 57.248 56.400 0.198 0.000 0.819 53 E CB 0.068 29.794 29.700 0.042 0.000 0.745 53 E HN 0.437 nan 8.360 nan 0.000 0.477 54 Q N 0.162 120.100 119.800 0.229 0.000 2.241 54 Q HA 0.059 4.378 4.340 -0.036 0.000 0.296 54 Q C 0.515 176.642 176.000 0.210 0.000 0.889 54 Q CA 0.093 56.024 55.803 0.214 0.000 1.089 54 Q CB 1.159 29.980 28.738 0.139 0.000 1.195 54 Q HN 0.131 nan 8.270 nan 0.000 0.451 55 E N 1.033 121.370 120.200 0.229 0.000 2.072 55 E HA 0.025 4.353 4.350 -0.036 0.000 0.191 55 E C 0.609 177.280 176.600 0.119 0.000 0.985 55 E CA 1.213 57.620 56.400 0.011 0.000 0.801 55 E CB 0.208 29.576 29.700 -0.552 0.000 0.750 55 E HN 0.525 nan 8.360 nan 0.000 0.452 56 G N -1.724 107.245 108.800 0.281 0.000 2.381 56 G HA2 -0.111 3.827 3.960 -0.036 0.000 0.672 56 G HA3 -0.111 3.827 3.960 -0.036 0.000 0.672 56 G C -2.219 172.919 174.900 0.395 0.000 1.324 56 G CA -0.392 44.880 45.100 0.286 0.000 0.975 56 G HN -0.050 nan 8.290 nan 0.000 0.593 57 P HA -0.067 nan 4.420 nan 0.000 0.215 57 P C 1.365 178.797 177.300 0.220 0.000 1.157 57 P CA 1.564 64.828 63.100 0.273 0.000 0.863 57 P CB 0.123 31.925 31.700 0.169 0.000 0.787 58 E N -0.174 120.121 120.200 0.159 0.000 2.033 58 E HA -0.236 4.093 4.350 -0.036 0.000 0.199 58 E C 2.161 178.794 176.600 0.056 0.000 1.011 58 E CA 1.452 57.914 56.400 0.104 0.000 0.815 58 E CB -1.027 28.738 29.700 0.109 0.000 0.755 58 E HN 0.203 nan 8.360 nan 0.000 0.451 59 Y N -0.441 119.804 120.300 -0.092 0.000 2.128 59 Y HA -0.259 4.269 4.550 -0.035 0.000 0.284 59 Y C 2.240 177.948 175.900 -0.319 0.000 1.154 59 Y CA 2.511 60.428 58.100 -0.305 0.000 1.149 59 Y CB -0.800 37.373 38.460 -0.479 0.000 0.976 59 Y HN 0.104 nan 8.280 nan 0.000 0.505 60 W N 0.480 121.867 121.300 0.145 0.000 2.388 60 W HA -0.140 4.496 4.660 -0.040 0.000 0.294 60 W C 2.126 178.610 176.519 -0.058 0.000 1.212 60 W CA 0.919 58.294 57.345 0.051 0.000 1.271 60 W CB -0.327 29.203 29.460 0.117 0.000 1.126 60 W HN 0.067 nan 8.180 nan 0.000 0.535 61 D N -0.447 120.049 120.400 0.160 0.000 2.084 61 D HA -0.123 4.496 4.640 -0.036 0.000 0.194 61 D C 2.411 178.682 176.300 -0.048 0.000 0.990 61 D CA 1.889 55.924 54.000 0.058 0.000 0.826 61 D CB -1.119 39.716 40.800 0.057 0.000 0.971 61 D HN 0.122 nan 8.370 nan 0.000 0.453 62 G N 1.128 109.858 108.800 -0.117 0.000 2.514 62 G HA2 -0.289 3.650 3.960 -0.036 0.000 0.217 62 G HA3 -0.289 3.650 3.960 -0.036 0.000 0.217 62 G C 1.506 176.246 174.900 -0.265 0.000 1.198 62 G CA 0.862 45.846 45.100 -0.193 0.000 0.780 62 G HN 0.151 nan 8.290 nan 0.000 0.565 63 E N 0.333 120.293 120.200 -0.401 0.000 2.038 63 E HA -0.121 4.208 4.350 -0.036 0.000 0.195 63 E C 2.805 179.248 176.600 -0.261 0.000 1.000 63 E CA 1.582 57.741 56.400 -0.400 0.000 0.803 63 E CB -1.160 28.224 29.700 -0.528 0.000 0.750 63 E HN 0.362 nan 8.360 nan 0.000 0.448 64 T N 1.351 115.820 114.554 -0.142 0.000 2.665 64 T HA -0.202 4.127 4.350 -0.036 0.000 0.268 64 T C 1.938 176.522 174.700 -0.193 0.000 1.035 64 T CA 1.599 63.620 62.100 -0.132 0.000 1.151 64 T CB -0.152 68.715 68.868 -0.003 0.000 0.862 64 T HN 0.156 nan 8.240 nan 0.000 0.438 65 R N 0.978 121.390 120.500 -0.147 0.000 2.080 65 R HA -0.104 4.215 4.340 -0.036 0.000 0.236 65 R C 2.400 178.595 176.300 -0.175 0.000 1.137 65 R CA 1.619 57.639 56.100 -0.132 0.000 0.943 65 R CB -0.099 30.142 30.300 -0.099 0.000 0.846 65 R HN 0.357 nan 8.270 nan 0.000 0.431 66 K N -0.274 119.996 120.400 -0.217 0.000 2.097 66 K HA -0.083 4.215 4.320 -0.036 0.000 0.205 66 K C 1.991 178.373 176.600 -0.363 0.000 1.050 66 K CA 1.141 57.279 56.287 -0.249 0.000 0.938 66 K CB -0.230 32.095 32.500 -0.292 0.000 0.718 66 K HN 0.055 nan 8.250 nan 0.000 0.442 67 V N 1.986 121.634 119.914 -0.442 0.000 2.490 67 V HA -0.249 3.850 4.120 -0.036 0.000 0.250 67 V C 1.761 177.586 176.094 -0.448 0.000 1.061 67 V CA 1.754 63.769 62.300 -0.475 0.000 1.064 67 V CB -0.219 31.287 31.823 -0.529 0.000 0.670 67 V HN 0.261 nan 8.190 nan 0.000 0.461 68 K N -0.158 119.997 120.400 -0.409 0.000 2.097 68 K HA -0.039 4.259 4.320 -0.036 0.000 0.205 68 K C 2.215 178.681 176.600 -0.223 0.000 1.050 68 K CA 1.295 57.404 56.287 -0.296 0.000 0.938 68 K CB -0.326 32.067 32.500 -0.179 0.000 0.718 68 K HN 0.549 nan 8.250 nan 0.000 0.442 69 A N 0.970 123.693 122.820 -0.161 0.000 1.898 69 A HA -0.163 4.135 4.320 -0.036 0.000 0.216 69 A C 1.662 179.204 177.584 -0.070 0.000 1.181 69 A CA 1.368 53.353 52.037 -0.088 0.000 0.620 69 A CB -0.639 18.338 19.000 -0.038 0.000 0.819 69 A HN 0.224 nan 8.150 nan 0.000 0.442 70 H N -0.325 118.570 119.070 -0.292 0.000 2.352 70 H HA -0.099 4.436 4.556 -0.035 0.000 0.299 70 H C 2.615 177.623 175.328 -0.533 0.000 1.097 70 H CA 1.533 57.388 56.048 -0.322 0.000 1.311 70 H CB -0.411 29.146 29.762 -0.342 0.000 1.377 70 H HN 0.510 nan 8.280 nan 0.000 0.504 71 S N -0.360 114.835 115.700 -0.840 0.000 2.368 71 S HA -0.213 4.235 4.470 -0.036 0.000 0.225 71 S C 2.161 176.507 174.600 -0.424 0.000 1.030 71 S CA 1.502 58.935 58.200 -1.277 0.000 0.999 71 S CB 0.005 62.616 63.200 -0.981 0.000 0.844 71 S HN 0.330 nan 8.310 nan 0.000 0.459 72 Q N 0.617 120.274 119.800 -0.239 0.000 2.083 72 Q HA 0.007 4.326 4.340 -0.036 0.000 0.198 72 Q C 2.190 178.160 176.000 -0.050 0.000 0.969 72 Q CA 2.106 57.847 55.803 -0.103 0.000 0.838 72 Q CB -1.019 27.670 28.738 -0.082 0.000 0.900 72 Q HN 0.583 nan 8.270 nan 0.000 0.436 73 T N -0.050 114.477 114.554 -0.046 0.000 2.699 73 T HA -0.194 4.135 4.350 -0.036 0.000 0.268 73 T C 1.375 176.099 174.700 0.040 0.000 1.036 73 T CA 1.654 63.747 62.100 -0.012 0.000 1.147 73 T CB -0.378 68.473 68.868 -0.029 0.000 0.862 73 T HN 0.471 nan 8.240 nan 0.000 0.446 74 H N 0.020 119.072 119.070 -0.031 0.000 2.462 74 H HA 0.109 4.644 4.556 -0.035 0.000 0.292 74 H C 2.688 178.055 175.328 0.065 0.000 1.049 74 H CA 0.760 56.855 56.048 0.079 0.000 1.334 74 H CB 0.112 29.987 29.762 0.187 0.000 1.404 74 H HN 0.223 nan 8.280 nan 0.000 0.544 75 R N 1.079 121.651 120.500 0.120 0.000 2.073 75 R HA -0.106 4.213 4.340 -0.036 0.000 0.234 75 R C 2.184 178.505 176.300 0.035 0.000 1.134 75 R CA 1.225 57.371 56.100 0.076 0.000 0.952 75 R CB -0.199 30.122 30.300 0.036 0.000 0.850 75 R HN 0.034 nan 8.270 nan 0.000 0.433 76 V N 1.967 121.884 119.914 0.005 0.000 2.255 76 V HA -0.277 3.821 4.120 -0.036 0.000 0.247 76 V C 1.863 177.920 176.094 -0.062 0.000 1.051 76 V CA 2.227 64.509 62.300 -0.029 0.000 1.018 76 V CB -0.611 31.189 31.823 -0.037 0.000 0.641 76 V HN 0.381 nan 8.190 nan 0.000 0.445 77 D N 0.147 120.510 120.400 -0.062 0.000 2.116 77 D HA -0.194 4.424 4.640 -0.036 0.000 0.193 77 D C 2.109 178.325 176.300 -0.141 0.000 0.998 77 D CA 1.394 55.323 54.000 -0.119 0.000 0.836 77 D CB -0.476 40.284 40.800 -0.067 0.000 0.951 77 D HN 0.344 nan 8.370 nan 0.000 0.449 78 L N 0.403 121.611 121.223 -0.026 0.000 2.129 78 L HA -0.155 4.164 4.340 -0.036 0.000 0.212 78 L C 2.490 179.330 176.870 -0.050 0.000 1.087 78 L CA 1.568 56.420 54.840 0.020 0.000 0.757 78 L CB -0.505 41.626 42.059 0.120 0.000 0.896 78 L HN 0.118 nan 8.230 nan 0.000 0.434 79 G N -1.642 107.117 108.800 -0.068 0.000 2.396 79 G HA2 -0.167 3.772 3.960 -0.036 0.000 0.214 79 G HA3 -0.167 3.772 3.960 -0.036 0.000 0.214 79 G C 1.561 176.361 174.900 -0.167 0.000 1.166 79 G CA 0.945 45.996 45.100 -0.082 0.000 0.793 79 G HN 0.273 nan 8.290 nan 0.000 0.533 80 T N 1.589 115.990 114.554 -0.255 0.000 2.746 80 T HA -0.035 4.293 4.350 -0.036 0.000 0.267 80 T C 2.349 176.648 174.700 -0.670 0.000 1.039 80 T CA 0.791 62.628 62.100 -0.439 0.000 1.142 80 T CB -0.194 68.363 68.868 -0.519 0.000 0.866 80 T HN 0.121 nan 8.240 nan 0.000 0.444 81 L N 0.442 121.289 121.223 -0.627 0.000 2.376 81 L HA 0.076 4.395 4.340 -0.036 0.000 0.219 81 L C 2.720 179.401 176.870 -0.315 0.000 1.133 81 L CA 0.656 55.094 54.840 -0.671 0.000 0.816 81 L CB -0.405 41.047 42.059 -1.011 0.000 0.933 81 L HN 0.158 nan 8.230 nan 0.000 0.449 82 R N 0.520 120.893 120.500 -0.212 0.000 2.061 82 R HA -0.132 4.187 4.340 -0.036 0.000 0.230 82 R C 2.310 178.609 176.300 -0.002 0.000 1.140 82 R CA 1.627 57.685 56.100 -0.071 0.000 0.940 82 R CB -0.609 29.655 30.300 -0.060 0.000 0.839 82 R HN 0.304 nan 8.270 nan 0.000 0.429 83 G N -0.090 108.686 108.800 -0.039 0.000 2.469 83 G HA2 -0.289 3.650 3.960 -0.036 0.000 0.219 83 G HA3 -0.289 3.650 3.960 -0.036 0.000 0.219 83 G C 1.056 176.015 174.900 0.098 0.000 1.150 83 G CA 0.857 45.971 45.100 0.024 0.000 0.763 83 G HN 0.326 nan 8.290 nan 0.000 0.561 84 Y N -0.004 120.190 120.300 -0.177 0.000 2.151 84 Y HA -0.123 4.406 4.550 -0.036 0.000 0.284 84 Y C 2.012 177.685 175.900 -0.378 0.000 1.166 84 Y CA 0.490 58.392 58.100 -0.330 0.000 1.163 84 Y CB -0.756 37.399 38.460 -0.508 0.000 0.974 84 Y HN 0.386 nan 8.280 nan 0.000 0.511 85 Y N -0.428 119.952 120.300 0.133 0.000 2.571 85 Y HA 0.163 4.692 4.550 -0.036 0.000 0.275 85 Y C 0.837 176.779 175.900 0.070 0.000 1.179 85 Y CA -0.326 57.835 58.100 0.102 0.000 1.242 85 Y CB -0.293 38.249 38.460 0.137 0.000 1.126 85 Y HN 0.026 nan 8.280 nan 0.000 0.524 86 N N 1.988 120.774 118.700 0.144 0.000 2.705 86 N HA -0.255 4.464 4.740 -0.036 0.000 0.255 86 N C -0.847 174.731 175.510 0.113 0.000 1.008 86 N CA 0.613 53.724 53.050 0.101 0.000 0.742 86 N CB -0.858 37.677 38.487 0.080 0.000 0.906 86 N HN 0.531 nan 8.380 nan 0.000 0.541 87 Q N -0.006 119.860 119.800 0.110 0.000 2.230 87 Q HA 0.398 4.716 4.340 -0.036 0.000 0.253 87 Q C 0.203 176.252 176.000 0.081 0.000 0.919 87 Q CA -0.568 55.295 55.803 0.099 0.000 0.908 87 Q CB 1.044 29.811 28.738 0.048 0.000 1.245 87 Q HN 0.538 nan 8.270 nan 0.000 0.437 88 S N 0.620 116.380 115.700 0.099 0.000 2.549 88 S HA -0.030 4.419 4.470 -0.036 0.000 0.283 88 S C 0.679 175.336 174.600 0.094 0.000 1.320 88 S CA -0.260 57.991 58.200 0.085 0.000 1.058 88 S CB 0.670 63.919 63.200 0.081 0.000 0.882 88 S HN 0.799 nan 8.310 nan 0.000 0.498 89 E N 1.792 122.033 120.200 0.070 0.000 2.526 89 E HA 0.088 4.416 4.350 -0.036 0.000 0.198 89 E C 1.333 177.980 176.600 0.078 0.000 1.091 89 E CA 0.516 56.958 56.400 0.069 0.000 0.880 89 E CB -0.299 29.429 29.700 0.047 0.000 0.873 89 E HN 0.763 nan 8.360 nan 0.000 0.527 90 A N 1.555 124.424 122.820 0.082 0.000 1.943 90 A HA 0.220 4.518 4.320 -0.036 0.000 0.213 90 A C 1.627 179.260 177.584 0.081 0.000 1.181 90 A CA 0.534 52.612 52.037 0.068 0.000 0.653 90 A CB -0.419 18.611 19.000 0.051 0.000 0.833 90 A HN 0.320 nan 8.150 nan 0.000 0.451 91 G N 0.268 109.143 108.800 0.125 0.000 2.398 91 G HA2 0.380 4.319 3.960 -0.036 0.000 0.246 91 G HA3 0.380 4.319 3.960 -0.036 0.000 0.246 91 G C 0.123 175.097 174.900 0.122 0.000 1.289 91 G CA 0.556 45.715 45.100 0.098 0.000 0.869 91 G HN 0.355 nan 8.290 nan 0.000 0.543 92 S N 1.542 117.218 115.700 -0.040 0.000 2.523 92 S HA 0.470 4.918 4.470 -0.036 0.000 0.275 92 S C -0.223 174.248 174.600 -0.214 0.000 1.281 92 S CA -0.513 57.673 58.200 -0.024 0.000 1.050 92 S CB 0.310 63.487 63.200 -0.038 0.000 0.937 92 S HN 0.660 nan 8.310 nan 0.000 0.492 93 H N 1.057 120.132 119.070 0.008 0.000 2.907 93 H HA 0.579 5.114 4.556 -0.036 0.000 0.361 93 H C -0.571 174.742 175.328 -0.026 0.000 1.194 93 H CA -0.538 55.477 56.048 -0.056 0.000 1.152 93 H CB 2.042 31.802 29.762 -0.004 0.000 1.867 93 H HN 0.555 nan 8.280 nan 0.000 0.561 94 T N 1.371 115.926 114.554 0.001 0.000 2.824 94 T HA 0.481 4.809 4.350 -0.036 0.000 0.282 94 T C -0.895 173.866 174.700 0.102 0.000 0.993 94 T CA -0.679 61.441 62.100 0.032 0.000 0.967 94 T CB 1.221 70.067 68.868 -0.037 0.000 0.960 94 T HN 0.184 nan 8.240 nan 0.000 0.441 95 V N 3.568 123.591 119.914 0.182 0.000 2.495 95 V HA 0.473 4.572 4.120 -0.036 0.000 0.298 95 V C -0.393 175.750 176.094 0.081 0.000 1.031 95 V CA -0.710 61.677 62.300 0.146 0.000 0.871 95 V CB 1.859 33.777 31.823 0.158 0.000 0.988 95 V HN 0.822 nan 8.190 nan 0.000 0.432 96 Q N 3.432 123.206 119.800 -0.043 0.000 2.345 96 Q HA 0.704 5.022 4.340 -0.036 0.000 0.268 96 Q C -0.749 175.200 176.000 -0.085 0.000 1.054 96 Q CA -0.746 55.067 55.803 0.016 0.000 0.835 96 Q CB 3.021 31.793 28.738 0.058 0.000 1.339 96 Q HN 0.613 nan 8.270 nan 0.000 0.447 97 R N 2.339 122.913 120.500 0.123 0.000 2.564 97 R HA 0.517 4.836 4.340 -0.036 0.000 0.284 97 R C -1.752 174.675 176.300 0.211 0.000 1.031 97 R CA -0.488 55.721 56.100 0.181 0.000 0.904 97 R CB 1.544 32.071 30.300 0.379 0.000 1.199 97 R HN 0.568 nan 8.270 nan 0.000 0.443 98 M N 5.268 124.929 119.600 0.102 0.000 2.393 98 M HA 0.393 4.852 4.480 -0.036 0.000 0.299 98 M C -2.020 174.339 176.300 0.099 0.000 1.103 98 M CA -0.654 54.603 55.300 -0.073 0.000 0.910 98 M CB 1.899 34.403 32.600 -0.160 0.000 1.659 98 M HN 0.715 nan 8.290 nan 0.000 0.445 99 Y N 1.308 121.709 120.300 0.168 0.000 2.609 99 Y HA 0.917 5.446 4.550 -0.034 0.000 0.336 99 Y C -0.648 175.410 175.900 0.264 0.000 1.129 99 Y CA -0.609 57.665 58.100 0.291 0.000 1.040 99 Y CB 0.995 39.682 38.460 0.379 0.000 1.310 99 Y HN 0.885 nan 8.280 nan 0.000 0.460 100 G N -0.621 108.374 108.800 0.326 0.000 2.341 100 G HA2 0.532 4.471 3.960 -0.036 0.000 0.299 100 G HA3 0.532 4.471 3.960 -0.036 0.000 0.299 100 G C -1.625 173.070 174.900 -0.343 0.000 1.274 100 G CA -0.375 44.824 45.100 0.164 0.000 0.853 100 G HN 1.615 nan 8.290 nan 0.000 0.493 101 c N -1.000 117.493 118.600 -0.178 0.000 3.090 101 c HA 0.910 5.459 4.570 -0.036 0.000 0.305 101 c C -1.466 172.571 174.090 -0.088 0.000 1.292 101 c CA -1.184 55.026 56.329 -0.199 0.000 1.482 101 c CB 1.665 44.187 42.510 0.020 0.000 1.897 101 c HN 0.708 nan 8.230 nan 0.000 0.469 102 D N 0.678 120.990 120.400 -0.148 0.000 2.342 102 D HA 0.712 5.331 4.640 -0.036 0.000 0.243 102 D C -0.141 176.048 176.300 -0.185 0.000 1.019 102 D CA -0.135 53.810 54.000 -0.091 0.000 0.864 102 D CB 2.123 42.903 40.800 -0.033 0.000 1.315 102 D HN 0.919 nan 8.370 nan 0.000 0.468 103 V N -1.820 118.038 119.914 -0.093 0.000 3.046 103 V HA 0.997 5.096 4.120 -0.036 0.000 0.316 103 V C 0.491 176.584 176.094 -0.003 0.000 1.104 103 V CA -0.733 61.532 62.300 -0.058 0.000 1.006 103 V CB 1.531 33.331 31.823 -0.037 0.000 1.058 103 V HN 0.523 nan 8.190 nan 0.000 0.440 104 G N 0.189 109.024 108.800 0.058 0.000 2.606 104 G HA2 0.439 4.378 3.960 -0.036 0.000 0.262 104 G HA3 0.439 4.378 3.960 -0.036 0.000 0.262 104 G C 0.749 175.771 174.900 0.205 0.000 1.394 104 G CA 0.187 45.335 45.100 0.079 0.000 1.044 104 G HN 0.866 nan 8.290 nan 0.000 0.553 105 S N 0.568 116.362 115.700 0.157 0.000 2.370 105 S HA -0.165 4.283 4.470 -0.036 0.000 0.226 105 S C 1.953 176.694 174.600 0.236 0.000 1.033 105 S CA 2.006 60.324 58.200 0.197 0.000 1.011 105 S CB -0.319 62.931 63.200 0.083 0.000 0.852 105 S HN 0.767 nan 8.310 nan 0.000 0.457 106 D N -1.198 119.301 120.400 0.166 0.000 2.378 106 D HA -0.128 4.490 4.640 -0.036 0.000 0.227 106 D C -0.123 176.337 176.300 0.268 0.000 1.012 106 D CA 0.104 54.175 54.000 0.118 0.000 0.905 106 D CB -0.547 40.299 40.800 0.076 0.000 0.895 106 D HN 0.450 nan 8.370 nan 0.000 0.532 107 W N 0.447 121.770 121.300 0.038 0.000 3.834 107 W HA -0.241 4.397 4.660 -0.037 0.000 0.320 107 W C -0.183 176.357 176.519 0.035 0.000 1.201 107 W CA -0.434 56.935 57.345 0.041 0.000 0.701 107 W CB -2.451 27.019 29.460 0.017 0.000 2.264 107 W HN 0.082 nan 8.180 nan 0.000 1.413 108 R N 0.022 120.657 120.500 0.225 0.000 2.536 108 R HA 0.455 4.773 4.340 -0.036 0.000 0.279 108 R C 0.408 176.799 176.300 0.152 0.000 1.001 108 R CA -1.203 54.999 56.100 0.170 0.000 1.027 108 R CB 0.538 30.922 30.300 0.140 0.000 1.096 108 R HN -0.141 nan 8.270 nan 0.000 0.502 109 F N 2.064 122.034 119.950 0.033 0.000 2.623 109 F HA -0.178 4.328 4.527 -0.035 0.000 0.381 109 F C 0.577 176.395 175.800 0.031 0.000 1.081 109 F CA 0.531 58.541 58.000 0.017 0.000 1.293 109 F CB 0.475 39.475 39.000 -0.000 0.000 1.006 109 F HN 0.380 nan 8.300 nan 0.000 0.578 110 L N 5.343 126.083 121.223 -0.804 0.000 2.638 110 L HA 0.400 4.719 4.340 -0.036 0.000 0.195 110 L C -0.189 176.273 176.870 -0.679 0.000 1.065 110 L CA 0.904 55.452 54.840 -0.488 0.000 0.859 110 L CB -0.161 41.745 42.059 -0.255 0.000 1.269 110 L HN 0.777 nan 8.230 nan 0.000 0.484 111 R N -1.420 118.467 120.500 -1.022 0.000 2.687 111 R HA 0.612 4.931 4.340 -0.036 0.000 0.265 111 R C -0.985 175.096 176.300 -0.365 0.000 1.048 111 R CA -0.406 55.376 56.100 -0.530 0.000 0.884 111 R CB 0.439 30.692 30.300 -0.078 0.000 1.258 111 R HN 0.057 nan 8.270 nan 0.000 0.469 112 G N 1.040 109.899 108.800 0.099 0.000 2.600 112 G HA2 0.783 4.721 3.960 -0.036 0.000 0.303 112 G HA3 0.783 4.721 3.960 -0.036 0.000 0.303 112 G C -1.607 173.366 174.900 0.123 0.000 1.253 112 G CA -0.902 44.221 45.100 0.039 0.000 0.974 112 G HN 0.637 nan 8.290 nan 0.000 0.483 113 Y N -1.877 118.577 120.300 0.257 0.000 2.656 113 Y HA 0.766 5.294 4.550 -0.037 0.000 0.334 113 Y C -0.942 175.198 175.900 0.400 0.000 1.179 113 Y CA -1.504 56.751 58.100 0.260 0.000 1.050 113 Y CB 1.880 40.454 38.460 0.190 0.000 1.308 113 Y HN 0.747 nan 8.280 nan 0.000 0.456 114 H N 1.805 121.157 119.070 0.470 0.000 3.343 114 H HA 0.238 4.773 4.556 -0.035 0.000 0.330 114 H C -1.936 173.687 175.328 0.491 0.000 1.405 114 H CA -0.472 55.867 56.048 0.484 0.000 1.622 114 H CB 1.316 31.306 29.762 0.381 0.000 2.184 114 H HN 0.983 nan 8.280 nan 0.000 0.433 115 Q N 3.689 123.677 119.800 0.314 0.000 2.633 115 Q HA 0.482 4.801 4.340 -0.036 0.000 0.292 115 Q C -1.404 174.826 176.000 0.383 0.000 1.089 115 Q CA -1.276 54.762 55.803 0.392 0.000 0.811 115 Q CB 3.112 32.040 28.738 0.316 0.000 1.472 115 Q HN 0.471 nan 8.270 nan 0.000 0.464 116 Y N -1.038 119.447 120.300 0.309 0.000 2.480 116 Y HA 0.590 5.119 4.550 -0.035 0.000 0.329 116 Y C -1.915 174.189 175.900 0.341 0.000 1.127 116 Y CA -0.433 57.865 58.100 0.330 0.000 1.037 116 Y CB 2.386 41.109 38.460 0.440 0.000 1.320 116 Y HN 0.955 nan 8.280 nan 0.000 0.446 117 A N 4.084 127.029 122.820 0.207 0.000 2.422 117 A HA 0.634 4.933 4.320 -0.036 0.000 0.302 117 A C -2.619 175.107 177.584 0.235 0.000 1.041 117 A CA -0.548 51.655 52.037 0.277 0.000 0.708 117 A CB 1.082 20.186 19.000 0.174 0.000 1.257 117 A HN 0.627 nan 8.150 nan 0.000 0.414 118 Y N 1.541 121.930 120.300 0.149 0.000 2.341 118 Y HA 0.424 4.952 4.550 -0.036 0.000 0.337 118 Y C -0.021 175.910 175.900 0.051 0.000 1.014 118 Y CA -0.750 57.381 58.100 0.052 0.000 1.111 118 Y CB 1.061 39.523 38.460 0.004 0.000 1.194 118 Y HN 0.885 nan 8.280 nan 0.000 0.462 119 D N 4.404 124.544 120.400 -0.433 0.000 2.692 119 D HA -0.186 4.432 4.640 -0.036 0.000 0.233 119 D C 1.118 177.342 176.300 -0.126 0.000 1.172 119 D CA 1.900 55.697 54.000 -0.339 0.000 0.636 119 D CB -1.117 39.406 40.800 -0.461 0.000 1.028 119 D HN 1.171 nan 8.370 nan 0.000 0.419 120 G N -0.951 107.822 108.800 -0.044 0.000 2.148 120 G HA2 -0.348 3.591 3.960 -0.036 0.000 0.254 120 G HA3 -0.348 3.591 3.960 -0.036 0.000 0.254 120 G C 0.270 175.193 174.900 0.038 0.000 0.981 120 G CA 0.760 45.859 45.100 -0.002 0.000 0.670 120 G HN 0.616 nan 8.290 nan 0.000 0.528 121 K N 0.706 121.154 120.400 0.080 0.000 2.422 121 K HA 0.546 4.845 4.320 -0.036 0.000 0.251 121 K C -0.443 176.277 176.600 0.200 0.000 0.933 121 K CA -1.013 55.345 56.287 0.119 0.000 0.798 121 K CB 1.039 33.602 32.500 0.105 0.000 1.238 121 K HN -0.064 nan 8.250 nan 0.000 0.428 122 D N 2.968 123.479 120.400 0.185 0.000 2.658 122 D HA -0.096 4.522 4.640 -0.036 0.000 0.230 122 D C -0.076 176.411 176.300 0.311 0.000 1.118 122 D CA 0.752 54.890 54.000 0.229 0.000 0.848 122 D CB 0.250 41.150 40.800 0.166 0.000 1.160 122 D HN 0.529 nan 8.370 nan 0.000 0.497 123 Y N 3.533 123.987 120.300 0.256 0.000 2.543 123 Y HA 0.379 4.908 4.550 -0.036 0.000 0.249 123 Y C 0.335 176.353 175.900 0.197 0.000 1.081 123 Y CA 0.148 58.408 58.100 0.266 0.000 1.336 123 Y CB 0.495 39.191 38.460 0.394 0.000 1.208 123 Y HN 0.420 nan 8.280 nan 0.000 0.502 124 I N 0.686 121.422 120.570 0.276 0.000 2.865 124 I HA 0.667 4.816 4.170 -0.036 0.000 0.302 124 I C -1.775 174.615 176.117 0.456 0.000 1.140 124 I CA -1.015 60.379 61.300 0.155 0.000 1.021 124 I CB 2.109 40.031 38.000 -0.130 0.000 1.233 124 I HN 0.289 nan 8.210 nan 0.000 0.427 125 A N 5.686 128.815 122.820 0.515 0.000 2.589 125 A HA 0.576 4.875 4.320 -0.036 0.000 0.296 125 A C -1.896 176.028 177.584 0.567 0.000 1.062 125 A CA -0.516 51.881 52.037 0.600 0.000 0.686 125 A CB 1.507 20.746 19.000 0.398 0.000 1.282 125 A HN 0.595 nan 8.150 nan 0.000 0.404 126 L N 1.570 123.057 121.223 0.439 0.000 2.416 126 L HA 0.359 4.678 4.340 -0.036 0.000 0.272 126 L C 0.468 177.361 176.870 0.038 0.000 1.161 126 L CA 0.583 55.401 54.840 -0.038 0.000 0.845 126 L CB 0.264 42.231 42.059 -0.154 0.000 1.119 126 L HN 0.706 nan 8.230 nan 0.000 0.464 127 K N 3.557 123.919 120.400 -0.063 0.000 2.102 127 K HA 0.170 4.469 4.320 -0.036 0.000 0.244 127 K C 0.874 177.488 176.600 0.023 0.000 1.021 127 K CA -0.554 55.737 56.287 0.008 0.000 0.913 127 K CB 0.585 33.079 32.500 -0.011 0.000 1.062 127 K HN 0.577 nan 8.250 nan 0.000 0.485 128 E N 1.346 121.579 120.200 0.056 0.000 2.171 128 E HA -0.240 4.088 4.350 -0.036 0.000 0.197 128 E C 1.299 177.939 176.600 0.068 0.000 0.997 128 E CA 1.618 58.066 56.400 0.080 0.000 0.810 128 E CB -0.032 29.712 29.700 0.073 0.000 0.738 128 E HN 0.616 nan 8.360 nan 0.000 0.467 129 D N 0.772 121.187 120.400 0.027 0.000 2.348 129 D HA -0.177 4.442 4.640 -0.036 0.000 0.216 129 D C 1.096 177.387 176.300 -0.014 0.000 0.970 129 D CA 0.464 54.472 54.000 0.013 0.000 0.889 129 D CB -0.182 40.615 40.800 -0.006 0.000 0.912 129 D HN 0.255 nan 8.370 nan 0.000 0.524 130 L N -1.412 119.783 121.223 -0.046 0.000 4.232 130 L HA -0.279 4.039 4.340 -0.036 0.000 0.415 130 L C 1.033 177.802 176.870 -0.168 0.000 1.168 130 L CA 0.707 55.486 54.840 -0.101 0.000 0.966 130 L CB -1.655 40.383 42.059 -0.035 0.000 2.052 130 L HN 0.183 nan 8.230 nan 0.000 0.887 131 R N -0.993 119.403 120.500 -0.173 0.000 2.487 131 R HA 0.260 4.579 4.340 -0.036 0.000 0.272 131 R C 0.622 176.789 176.300 -0.222 0.000 0.928 131 R CA 0.751 56.756 56.100 -0.158 0.000 1.077 131 R CB 1.044 31.301 30.300 -0.072 0.000 1.265 131 R HN 0.455 nan 8.270 nan 0.000 0.537 132 S N -0.994 114.510 115.700 -0.326 0.000 2.671 132 S HA 0.571 5.020 4.470 -0.036 0.000 0.277 132 S C -1.449 172.881 174.600 -0.449 0.000 1.165 132 S CA -1.068 56.949 58.200 -0.304 0.000 0.822 132 S CB 1.285 64.439 63.200 -0.077 0.000 1.150 132 S HN 0.193 nan 8.310 nan 0.000 0.479 133 W N 0.041 121.368 121.300 0.045 0.000 2.736 133 W HA 0.684 5.322 4.660 -0.037 0.000 0.355 133 W C -0.585 175.945 176.519 0.017 0.000 1.102 133 W CA -0.613 56.764 57.345 0.054 0.000 1.164 133 W CB 1.986 31.472 29.460 0.043 0.000 1.422 133 W HN 0.614 nan 8.180 nan 0.000 0.572 134 T N 1.908 116.643 114.554 0.302 0.000 3.008 134 T HA 0.570 4.898 4.350 -0.036 0.000 0.328 134 T C -0.433 174.322 174.700 0.091 0.000 1.020 134 T CA -0.531 61.658 62.100 0.149 0.000 1.043 134 T CB 0.492 69.436 68.868 0.128 0.000 1.010 134 T HN 0.526 nan 8.240 nan 0.000 0.466 135 A N 1.900 124.712 122.820 -0.014 0.000 2.327 135 A HA 0.785 5.083 4.320 -0.036 0.000 0.283 135 A C 1.422 178.949 177.584 -0.095 0.000 1.127 135 A CA -0.358 51.596 52.037 -0.138 0.000 0.810 135 A CB 0.395 19.237 19.000 -0.265 0.000 1.066 135 A HN 0.935 nan 8.150 nan 0.000 0.492 136 A N 1.474 124.227 122.820 -0.112 0.000 2.067 136 A HA 0.347 4.645 4.320 -0.036 0.000 0.217 136 A C 0.653 178.227 177.584 -0.017 0.000 1.156 136 A CA 1.659 53.683 52.037 -0.020 0.000 0.683 136 A CB -0.393 18.635 19.000 0.047 0.000 0.808 136 A HN 1.026 nan 8.150 nan 0.000 0.455 137 D N -4.899 115.458 120.400 -0.072 0.000 2.992 137 D HA 0.164 4.783 4.640 -0.036 0.000 0.349 137 D C 0.408 176.653 176.300 -0.091 0.000 1.393 137 D CA -0.331 53.651 54.000 -0.031 0.000 0.887 137 D CB -0.386 40.456 40.800 0.069 0.000 1.447 137 D HN -0.171 nan 8.370 nan 0.000 0.524 138 M N 0.752 120.317 119.600 -0.058 0.000 2.067 138 M HA 0.164 4.623 4.480 -0.036 0.000 0.260 138 M C 1.959 178.138 176.300 -0.202 0.000 1.069 138 M CA 2.869 58.105 55.300 -0.108 0.000 1.117 138 M CB -1.166 31.390 32.600 -0.074 0.000 1.334 138 M HN 0.606 nan 8.290 nan 0.000 0.407 139 A N -0.341 122.350 122.820 -0.215 0.000 1.892 139 A HA -0.082 4.217 4.320 -0.036 0.000 0.218 139 A C 2.347 179.742 177.584 -0.314 0.000 1.188 139 A CA 2.495 54.316 52.037 -0.361 0.000 0.631 139 A CB -1.568 17.165 19.000 -0.445 0.000 0.822 139 A HN 0.650 nan 8.150 nan 0.000 0.447 140 A N -1.453 121.152 122.820 -0.360 0.000 2.070 140 A HA -0.141 4.157 4.320 -0.036 0.000 0.220 140 A C 2.052 179.309 177.584 -0.544 0.000 1.159 140 A CA 1.511 53.100 52.037 -0.746 0.000 0.656 140 A CB -0.400 17.896 19.000 -1.174 0.000 0.800 140 A HN 0.547 nan 8.150 nan 0.000 0.453 141 Q N -0.384 119.170 119.800 -0.410 0.000 2.084 141 Q HA -0.135 4.184 4.340 -0.036 0.000 0.202 141 Q C 2.155 177.876 176.000 -0.466 0.000 0.978 141 Q CA 2.030 57.572 55.803 -0.435 0.000 0.844 141 Q CB -1.067 27.503 28.738 -0.280 0.000 0.898 141 Q HN 0.671 nan 8.270 nan 0.000 0.426 142 T N 0.968 115.329 114.554 -0.322 0.000 2.665 142 T HA -0.142 4.186 4.350 -0.036 0.000 0.268 142 T C 1.925 176.449 174.700 -0.294 0.000 1.035 142 T CA 1.950 63.909 62.100 -0.236 0.000 1.151 142 T CB -0.382 68.227 68.868 -0.431 0.000 0.862 142 T HN 0.348 nan 8.240 nan 0.000 0.438 143 T N 1.572 115.885 114.554 -0.401 0.000 2.746 143 T HA -0.080 4.248 4.350 -0.036 0.000 0.267 143 T C 1.940 176.067 174.700 -0.955 0.000 1.039 143 T CA 1.271 62.958 62.100 -0.687 0.000 1.142 143 T CB -0.199 68.244 68.868 -0.709 0.000 0.866 143 T HN 0.417 nan 8.240 nan 0.000 0.444 144 K N 0.371 120.304 120.400 -0.778 0.000 2.015 144 K HA -0.244 4.054 4.320 -0.036 0.000 0.216 144 K C 2.107 178.431 176.600 -0.460 0.000 1.052 144 K CA 2.018 57.898 56.287 -0.678 0.000 0.937 144 K CB -0.282 31.885 32.500 -0.554 0.000 0.719 144 K HN 0.552 nan 8.250 nan 0.000 0.446 145 H N -0.097 118.822 119.070 -0.252 0.000 2.387 145 H HA -0.080 4.455 4.556 -0.035 0.000 0.299 145 H C 2.155 177.404 175.328 -0.131 0.000 1.099 145 H CA 1.732 57.690 56.048 -0.151 0.000 1.315 145 H CB 0.133 29.812 29.762 -0.137 0.000 1.380 145 H HN 0.221 nan 8.280 nan 0.000 0.513 146 K N -0.005 120.343 120.400 -0.087 0.000 2.009 146 K HA -0.188 4.111 4.320 -0.036 0.000 0.210 146 K C 1.758 178.420 176.600 0.103 0.000 1.049 146 K CA 1.502 57.765 56.287 -0.039 0.000 0.929 146 K CB -0.111 32.306 32.500 -0.139 0.000 0.714 146 K HN 0.347 nan 8.250 nan 0.000 0.440 147 W N 1.647 122.814 121.300 -0.221 0.000 2.467 147 W HA -0.036 4.603 4.660 -0.036 0.000 0.275 147 W C 1.766 178.247 176.519 -0.063 0.000 1.239 147 W CA 0.427 57.635 57.345 -0.229 0.000 1.266 147 W CB -0.724 28.390 29.460 -0.577 0.000 1.112 147 W HN 0.256 nan 8.180 nan 0.000 0.576 148 E N 0.249 120.543 120.200 0.157 0.000 2.051 148 E HA -0.160 4.168 4.350 -0.036 0.000 0.192 148 E C 2.388 178.980 176.600 -0.013 0.000 0.991 148 E CA 1.617 58.103 56.400 0.143 0.000 0.799 148 E CB -0.444 29.330 29.700 0.125 0.000 0.748 148 E HN 0.094 nan 8.360 nan 0.000 0.449 149 A N 1.484 124.313 122.820 0.015 0.000 1.883 149 A HA -0.140 4.158 4.320 -0.036 0.000 0.217 149 A C 2.272 179.869 177.584 0.021 0.000 1.186 149 A CA 1.813 53.845 52.037 -0.007 0.000 0.624 149 A CB -0.626 18.395 19.000 0.034 0.000 0.822 149 A HN 0.286 nan 8.150 nan 0.000 0.444 150 A N -2.114 120.759 122.820 0.088 0.000 2.261 150 A HA 0.194 4.493 4.320 -0.036 0.000 0.208 150 A C 0.662 178.365 177.584 0.197 0.000 1.223 150 A CA 0.535 52.653 52.037 0.136 0.000 0.833 150 A CB -0.850 18.212 19.000 0.104 0.000 0.830 150 A HN 0.629 nan 8.150 nan 0.000 0.483 151 H N -2.151 116.978 119.070 0.099 0.000 2.822 151 H HA -0.161 4.374 4.556 -0.036 0.000 0.295 151 H C 1.304 176.680 175.328 0.080 0.000 1.151 151 H CA 0.638 56.740 56.048 0.090 0.000 1.151 151 H CB -1.917 27.872 29.762 0.046 0.000 1.343 151 H HN 0.349 nan 8.280 nan 0.000 0.382 152 V N 0.081 120.098 119.914 0.173 0.000 2.332 152 V HA -0.321 3.778 4.120 -0.036 0.000 0.248 152 V C 2.710 178.875 176.094 0.119 0.000 1.055 152 V CA 2.162 64.505 62.300 0.071 0.000 1.038 152 V CB -0.724 31.046 31.823 -0.088 0.000 0.651 152 V HN 0.692 nan 8.190 nan 0.000 0.450 153 A N -0.215 122.761 122.820 0.259 0.000 1.940 153 A HA -0.272 4.027 4.320 -0.036 0.000 0.219 153 A C 2.112 179.676 177.584 -0.034 0.000 1.176 153 A CA 2.078 54.129 52.037 0.023 0.000 0.631 153 A CB -0.534 18.369 19.000 -0.161 0.000 0.814 153 A HN 0.547 nan 8.150 nan 0.000 0.446 154 E N -0.141 120.079 120.200 0.032 0.000 2.118 154 E HA -0.202 4.127 4.350 -0.036 0.000 0.195 154 E C 2.202 178.796 176.600 -0.010 0.000 0.992 154 E CA 1.678 58.088 56.400 0.017 0.000 0.804 154 E CB -0.239 29.502 29.700 0.068 0.000 0.741 154 E HN 0.796 nan 8.360 nan 0.000 0.458 155 Q N -0.440 119.353 119.800 -0.012 0.000 2.137 155 Q HA 0.020 4.339 4.340 -0.036 0.000 0.198 155 Q C 2.146 178.124 176.000 -0.036 0.000 0.960 155 Q CA 0.698 56.483 55.803 -0.030 0.000 0.847 155 Q CB 0.027 28.734 28.738 -0.051 0.000 0.915 155 Q HN 0.272 nan 8.270 nan 0.000 0.448 156 L N 0.269 121.446 121.223 -0.076 0.000 2.083 156 L HA -0.168 4.151 4.340 -0.036 0.000 0.209 156 L C 2.605 179.471 176.870 -0.008 0.000 1.083 156 L CA 1.161 55.954 54.840 -0.077 0.000 0.752 156 L CB -0.374 41.573 42.059 -0.187 0.000 0.899 156 L HN 0.183 nan 8.230 nan 0.000 0.433 157 R N 0.467 120.937 120.500 -0.051 0.000 2.081 157 R HA -0.184 4.134 4.340 -0.036 0.000 0.235 157 R C 2.339 178.593 176.300 -0.078 0.000 1.131 157 R CA 1.492 57.550 56.100 -0.071 0.000 0.960 157 R CB -0.224 30.023 30.300 -0.089 0.000 0.856 157 R HN 0.331 nan 8.270 nan 0.000 0.436 158 A N 0.085 122.882 122.820 -0.039 0.000 1.877 158 A HA -0.223 4.075 4.320 -0.036 0.000 0.216 158 A C 2.047 179.633 177.584 0.003 0.000 1.186 158 A CA 1.423 53.440 52.037 -0.032 0.000 0.620 158 A CB -0.994 18.001 19.000 -0.009 0.000 0.822 158 A HN 0.640 nan 8.150 nan 0.000 0.443 159 Y N 0.550 120.815 120.300 -0.059 0.000 2.128 159 Y HA -0.187 4.341 4.550 -0.037 0.000 0.284 159 Y C 1.941 177.848 175.900 0.011 0.000 1.154 159 Y CA 1.970 60.057 58.100 -0.022 0.000 1.149 159 Y CB -0.385 38.042 38.460 -0.055 0.000 0.976 159 Y HN 0.203 nan 8.280 nan 0.000 0.505 160 L N 0.136 121.328 121.223 -0.051 0.000 2.046 160 L HA -0.204 4.115 4.340 -0.036 0.000 0.208 160 L C 2.182 178.983 176.870 -0.115 0.000 1.077 160 L CA 1.890 56.686 54.840 -0.073 0.000 0.747 160 L CB -0.487 41.638 42.059 0.109 0.000 0.896 160 L HN 0.304 nan 8.230 nan 0.000 0.432 161 E N -0.766 119.269 120.200 -0.274 0.000 2.481 161 E HA -0.002 4.327 4.350 -0.036 0.000 0.195 161 E C 1.503 177.973 176.600 -0.217 0.000 1.047 161 E CA 0.466 56.587 56.400 -0.466 0.000 0.867 161 E CB 0.262 29.599 29.700 -0.605 0.000 0.858 161 E HN 0.551 nan 8.360 nan 0.000 0.513 162 G N 0.490 109.193 108.800 -0.161 0.000 2.487 162 G HA2 -0.073 3.866 3.960 -0.036 0.000 0.212 162 G HA3 -0.073 3.866 3.960 -0.036 0.000 0.212 162 G C 1.305 176.159 174.900 -0.078 0.000 1.988 162 G CA 0.249 45.292 45.100 -0.095 0.000 0.724 162 G HN 0.007 nan 8.290 nan 0.000 0.755 163 T N 0.661 115.181 114.554 -0.056 0.000 2.685 163 T HA -0.269 4.060 4.350 -0.036 0.000 0.268 163 T C 2.277 176.991 174.700 0.025 0.000 1.034 163 T CA 1.684 63.833 62.100 0.082 0.000 1.149 163 T CB -0.695 68.281 68.868 0.179 0.000 0.860 163 T HN 0.368 nan 8.240 nan 0.000 0.449 164 c N 1.712 120.077 118.600 -0.392 0.000 2.388 164 c HA -0.110 4.438 4.570 -0.036 0.000 0.277 164 c C 2.922 177.018 174.090 0.010 0.000 1.210 164 c CA 1.383 57.553 56.329 -0.265 0.000 1.743 164 c CB -1.282 40.949 42.510 -0.464 0.000 2.047 164 c HN 0.557 nan 8.230 nan 0.000 0.458 165 V N 0.014 119.926 119.914 -0.004 0.000 2.515 165 V HA -0.151 3.947 4.120 -0.036 0.000 0.250 165 V C 2.351 178.421 176.094 -0.040 0.000 1.058 165 V CA 2.410 64.724 62.300 0.023 0.000 1.064 165 V CB -1.252 30.631 31.823 0.101 0.000 0.675 165 V HN 0.762 nan 8.190 nan 0.000 0.461 166 E N -0.043 120.125 120.200 -0.053 0.000 2.038 166 E HA -0.268 4.060 4.350 -0.036 0.000 0.195 166 E C 1.908 178.314 176.600 -0.323 0.000 1.000 166 E CA 2.295 58.592 56.400 -0.172 0.000 0.803 166 E CB -0.327 29.269 29.700 -0.174 0.000 0.750 166 E HN 0.754 nan 8.360 nan 0.000 0.448 167 W N 0.468 121.649 121.300 -0.198 0.000 2.476 167 W HA -0.028 4.609 4.660 -0.039 0.000 0.281 167 W C 2.236 178.360 176.519 -0.659 0.000 1.230 167 W CA 0.288 57.357 57.345 -0.460 0.000 1.287 167 W CB -0.402 28.876 29.460 -0.303 0.000 1.108 167 W HN 0.226 nan 8.180 nan 0.000 0.567 168 L N 1.289 122.481 121.223 -0.051 0.000 2.043 168 L HA -0.187 4.131 4.340 -0.036 0.000 0.212 168 L C 2.230 178.919 176.870 -0.301 0.000 1.075 168 L CA 1.958 56.772 54.840 -0.044 0.000 0.752 168 L CB -0.780 41.267 42.059 -0.020 0.000 0.891 168 L HN -0.045 nan 8.230 nan 0.000 0.432 169 R N -0.899 119.398 120.500 -0.339 0.000 2.115 169 R HA -0.137 4.182 4.340 -0.036 0.000 0.230 169 R C 2.454 178.572 176.300 -0.303 0.000 1.111 169 R CA 1.396 57.254 56.100 -0.403 0.000 0.976 169 R CB -0.325 29.875 30.300 -0.168 0.000 0.870 169 R HN 0.419 nan 8.270 nan 0.000 0.445 170 R N -0.049 120.225 120.500 -0.377 0.000 2.090 170 R HA -0.130 4.189 4.340 -0.036 0.000 0.228 170 R C 1.570 177.738 176.300 -0.220 0.000 1.110 170 R CA 1.315 57.196 56.100 -0.364 0.000 0.973 170 R CB -0.081 29.834 30.300 -0.640 0.000 0.869 170 R HN 0.163 nan 8.270 nan 0.000 0.440 171 Y N 0.680 120.899 120.300 -0.135 0.000 2.263 171 Y HA -0.079 4.452 4.550 -0.032 0.000 0.292 171 Y C 2.001 177.581 175.900 -0.532 0.000 1.130 171 Y CA 0.669 58.604 58.100 -0.276 0.000 1.179 171 Y CB -0.469 37.789 38.460 -0.337 0.000 0.998 171 Y HN 0.021 nan 8.280 nan 0.000 0.532 172 L N -0.269 120.748 121.223 -0.343 0.000 2.191 172 L HA -0.203 4.115 4.340 -0.036 0.000 0.212 172 L C 2.057 178.824 176.870 -0.173 0.000 1.103 172 L CA 1.379 55.967 54.840 -0.420 0.000 0.769 172 L CB -0.339 41.257 42.059 -0.772 0.000 0.908 172 L HN 0.246 nan 8.230 nan 0.000 0.438 173 E N -0.452 119.702 120.200 -0.077 0.000 2.021 173 E HA -0.136 4.192 4.350 -0.036 0.000 0.189 173 E C 1.913 178.481 176.600 -0.054 0.000 0.980 173 E CA 0.800 57.198 56.400 -0.003 0.000 0.803 173 E CB -0.053 29.660 29.700 0.022 0.000 0.766 173 E HN 0.338 nan 8.360 nan 0.000 0.449 174 N N 0.426 119.103 118.700 -0.040 0.000 2.069 174 N HA -0.141 4.578 4.740 -0.036 0.000 0.196 174 N C 1.339 176.837 175.510 -0.020 0.000 1.024 174 N CA 1.633 54.710 53.050 0.045 0.000 0.869 174 N CB -0.469 38.151 38.487 0.222 0.000 1.035 174 N HN 0.222 nan 8.380 nan 0.000 0.434 175 G N 0.219 108.804 108.800 -0.357 0.000 4.098 175 G HA2 0.081 4.020 3.960 -0.036 0.000 0.300 175 G HA3 0.081 4.020 3.960 -0.036 0.000 0.300 175 G C 0.991 175.644 174.900 -0.412 0.000 1.187 175 G CA -0.245 44.507 45.100 -0.580 0.000 0.964 175 G HN 0.404 nan 8.290 nan 0.000 0.559 176 K N -0.002 120.276 120.400 -0.203 0.000 2.281 176 K HA -0.088 4.211 4.320 -0.036 0.000 0.203 176 K C 1.459 178.015 176.600 -0.073 0.000 1.046 176 K CA 1.434 57.655 56.287 -0.110 0.000 0.938 176 K CB 0.054 32.536 32.500 -0.030 0.000 0.737 176 K HN 0.302 nan 8.250 nan 0.000 0.458 177 E N 0.433 120.594 120.200 -0.065 0.000 2.158 177 E HA -0.054 4.274 4.350 -0.036 0.000 0.191 177 E C 1.555 178.127 176.600 -0.047 0.000 0.982 177 E CA 1.504 57.887 56.400 -0.028 0.000 0.823 177 E CB 0.191 29.892 29.700 0.002 0.000 0.766 177 E HN 0.355 nan 8.360 nan 0.000 0.468 178 T N 0.281 114.774 114.554 -0.102 0.000 2.953 178 T HA 0.093 4.422 4.350 -0.036 0.000 0.247 178 T C 1.746 176.336 174.700 -0.182 0.000 1.029 178 T CA 0.452 62.476 62.100 -0.126 0.000 1.144 178 T CB 0.042 68.879 68.868 -0.051 0.000 0.870 178 T HN 0.030 nan 8.240 nan 0.000 0.446 179 L N 0.765 121.857 121.223 -0.219 0.000 2.341 179 L HA 0.145 4.464 4.340 -0.036 0.000 0.214 179 L C 1.576 178.480 176.870 0.057 0.000 1.115 179 L CA 0.881 55.648 54.840 -0.122 0.000 0.820 179 L CB -0.251 41.609 42.059 -0.333 0.000 0.944 179 L HN 0.218 nan 8.230 nan 0.000 0.452 180 Q N 1.270 121.089 119.800 0.033 0.000 2.341 180 Q HA 0.159 4.478 4.340 -0.036 0.000 0.325 180 Q C -0.096 175.989 176.000 0.142 0.000 0.920 180 Q CA -0.184 55.703 55.803 0.140 0.000 1.065 180 Q CB 0.393 29.197 28.738 0.109 0.000 1.218 180 Q HN 0.405 nan 8.270 nan 0.000 0.434 181 R N -0.503 120.093 120.500 0.161 0.000 2.787 181 R HA 0.567 4.886 4.340 -0.036 0.000 0.271 181 R C -0.840 175.628 176.300 0.279 0.000 0.993 181 R CA -0.493 55.704 56.100 0.160 0.000 0.993 181 R CB 1.249 31.595 30.300 0.076 0.000 1.155 181 R HN -0.090 nan 8.270 nan 0.000 0.486 182 T N -0.315 114.388 114.554 0.247 0.000 3.209 182 T HA 0.174 4.502 4.350 -0.036 0.000 0.366 182 T C -1.253 173.629 174.700 0.302 0.000 1.293 182 T CA -0.947 61.333 62.100 0.299 0.000 1.417 182 T CB 0.474 69.468 68.868 0.210 0.000 1.013 182 T HN 0.472 nan 8.240 nan 0.000 0.572 183 D N 3.134 123.752 120.400 0.364 0.000 2.348 183 D HA 0.424 5.042 4.640 -0.036 0.000 0.259 183 D C 0.705 177.173 176.300 0.280 0.000 1.296 183 D CA 0.077 54.250 54.000 0.288 0.000 0.931 183 D CB 0.502 41.472 40.800 0.282 0.000 1.067 183 D HN 0.785 nan 8.370 nan 0.000 0.503 184 A N 4.306 127.250 122.820 0.208 0.000 2.462 184 A HA 0.358 4.657 4.320 -0.036 0.000 0.243 184 A C -2.073 175.563 177.584 0.086 0.000 1.076 184 A CA -1.027 51.095 52.037 0.142 0.000 0.773 184 A CB -0.041 19.036 19.000 0.128 0.000 1.010 184 A HN 0.280 nan 8.150 nan 0.000 0.493 185 P HA 0.150 nan 4.420 nan 0.000 0.268 185 P C -0.739 176.618 177.300 0.095 0.000 1.204 185 P CA 0.198 63.315 63.100 0.029 0.000 0.768 185 P CB 0.393 31.953 31.700 -0.233 0.000 0.842 186 K N 1.823 122.325 120.400 0.170 0.000 2.211 186 K HA 0.473 4.772 4.320 -0.036 0.000 0.275 186 K C 0.239 176.975 176.600 0.226 0.000 1.024 186 K CA -0.466 55.918 56.287 0.161 0.000 0.887 186 K CB 0.897 33.485 32.500 0.146 0.000 1.084 186 K HN 0.478 nan 8.250 nan 0.000 0.463 187 T N -0.180 114.499 114.554 0.208 0.000 2.908 187 T HA 0.557 4.886 4.350 -0.036 0.000 0.290 187 T C -0.571 174.330 174.700 0.335 0.000 1.034 187 T CA -0.907 61.333 62.100 0.232 0.000 1.010 187 T CB 1.626 70.552 68.868 0.098 0.000 1.068 187 T HN 0.846 nan 8.240 nan 0.000 0.481 188 H N -0.027 119.165 119.070 0.204 0.000 2.935 188 H HA 0.442 4.974 4.556 -0.039 0.000 0.297 188 H C -2.100 173.428 175.328 0.332 0.000 1.423 188 H CA -1.224 54.949 56.048 0.207 0.000 1.161 188 H CB 0.882 30.733 29.762 0.149 0.000 1.841 188 H HN 0.696 nan 8.280 nan 0.000 0.506 189 M N 1.869 121.690 119.600 0.369 0.000 2.456 189 M HA 0.401 4.860 4.480 -0.036 0.000 0.324 189 M C -0.350 176.241 176.300 0.485 0.000 1.124 189 M CA -0.722 54.824 55.300 0.409 0.000 0.959 189 M CB 2.471 35.387 32.600 0.526 0.000 1.692 189 M HN 0.790 nan 8.290 nan 0.000 0.444 190 T N -2.059 112.666 114.554 0.285 0.000 2.918 190 T HA 0.504 4.833 4.350 -0.036 0.000 0.286 190 T C -0.907 173.546 174.700 -0.412 0.000 1.026 190 T CA -0.711 61.415 62.100 0.044 0.000 1.031 190 T CB 1.737 70.696 68.868 0.152 0.000 1.046 190 T HN 0.691 nan 8.240 nan 0.000 0.479 191 H N 1.424 119.954 119.070 -0.901 0.000 2.609 191 H HA 0.368 4.902 4.556 -0.036 0.000 0.344 191 H C -1.337 173.427 175.328 -0.939 0.000 1.040 191 H CA -0.512 54.925 56.048 -1.018 0.000 1.216 191 H CB 1.088 29.976 29.762 -1.456 0.000 1.529 191 H HN 0.746 nan 8.280 nan 0.000 0.519 192 H N 2.636 121.440 119.070 -0.443 0.000 2.877 192 H HA 0.299 4.833 4.556 -0.037 0.000 0.347 192 H C -0.475 174.686 175.328 -0.278 0.000 1.042 192 H CA -0.529 55.386 56.048 -0.222 0.000 1.276 192 H CB 1.713 31.374 29.762 -0.169 0.000 1.681 192 H HN 0.731 nan 8.280 nan 0.000 0.521 193 A N 2.924 125.736 122.820 -0.015 0.000 2.492 193 A HA 0.271 4.570 4.320 -0.036 0.000 0.254 193 A C 0.984 178.519 177.584 -0.083 0.000 1.091 193 A CA -0.185 51.815 52.037 -0.062 0.000 0.768 193 A CB 0.236 19.239 19.000 0.005 0.000 1.028 193 A HN 0.523 nan 8.150 nan 0.000 0.498 194 V N 2.643 122.473 119.914 -0.139 0.000 2.341 194 V HA -0.029 4.070 4.120 -0.036 0.000 0.240 194 V C 1.730 177.753 176.094 -0.118 0.000 1.035 194 V CA 2.202 64.422 62.300 -0.134 0.000 1.033 194 V CB -0.489 31.230 31.823 -0.174 0.000 0.678 194 V HN 1.040 nan 8.190 nan 0.000 0.464 195 S N 0.655 116.260 115.700 -0.159 0.000 4.302 195 S HA 0.212 4.661 4.470 -0.036 0.000 0.218 195 S C 0.538 175.094 174.600 -0.072 0.000 1.068 195 S CA 0.268 58.397 58.200 -0.119 0.000 1.744 195 S CB 0.245 63.342 63.200 -0.173 0.000 0.931 195 S HN 0.490 nan 8.310 nan 0.000 0.734 196 D N -0.177 120.213 120.400 -0.017 0.000 2.431 196 D HA 0.121 4.739 4.640 -0.036 0.000 0.213 196 D C 0.601 176.967 176.300 0.110 0.000 1.130 196 D CA 0.335 54.365 54.000 0.051 0.000 0.834 196 D CB -0.505 40.344 40.800 0.082 0.000 0.985 196 D HN 0.894 nan 8.370 nan 0.000 0.504 197 H N -2.544 116.519 119.070 -0.012 0.000 3.566 197 H HA 0.453 4.988 4.556 -0.035 0.000 0.259 197 H C -0.470 174.840 175.328 -0.030 0.000 1.184 197 H CA -0.513 55.528 56.048 -0.012 0.000 1.107 197 H CB 0.287 30.044 29.762 -0.008 0.000 1.726 197 H HN -0.094 nan 8.280 nan 0.000 0.743 198 E N 0.818 120.793 120.200 -0.375 0.000 2.272 198 E HA 0.717 5.045 4.350 -0.036 0.000 0.269 198 E C -1.150 175.291 176.600 -0.265 0.000 0.877 198 E CA -1.069 55.131 56.400 -0.334 0.000 0.755 198 E CB 2.697 32.131 29.700 -0.443 0.000 1.192 198 E HN 0.393 nan 8.360 nan 0.000 0.422 199 A N 1.415 124.050 122.820 -0.308 0.000 2.435 199 A HA 0.758 5.057 4.320 -0.036 0.000 0.296 199 A C -0.721 176.547 177.584 -0.527 0.000 1.147 199 A CA -0.611 51.153 52.037 -0.455 0.000 0.775 199 A CB 1.893 20.515 19.000 -0.630 0.000 1.340 199 A HN 0.425 nan 8.150 nan 0.000 0.427 200 T N 1.900 116.085 114.554 -0.615 0.000 2.912 200 T HA 0.464 4.792 4.350 -0.036 0.000 0.326 200 T C -0.718 173.624 174.700 -0.596 0.000 1.080 200 T CA 0.085 61.890 62.100 -0.492 0.000 1.000 200 T CB -0.201 68.504 68.868 -0.272 0.000 1.008 200 T HN 0.391 nan 8.240 nan 0.000 0.473 201 L N 4.417 125.269 121.223 -0.618 0.000 2.360 201 L HA 0.462 4.781 4.340 -0.036 0.000 0.265 201 L C 0.689 177.418 176.870 -0.235 0.000 1.066 201 L CA -0.667 53.870 54.840 -0.506 0.000 0.929 201 L CB 0.271 41.971 42.059 -0.598 0.000 1.306 201 L HN 0.393 nan 8.230 nan 0.000 0.434 202 R N 2.227 122.672 120.500 -0.092 0.000 2.265 202 R HA 0.393 4.712 4.340 -0.036 0.000 0.319 202 R C -0.715 175.657 176.300 0.120 0.000 1.006 202 R CA -0.429 55.685 56.100 0.024 0.000 0.880 202 R CB 1.477 31.580 30.300 -0.328 0.000 1.077 202 R HN 0.493 nan 8.270 nan 0.000 0.454 203 C N 4.990 124.436 119.300 0.243 0.000 2.534 203 C HA 0.514 4.953 4.460 -0.036 0.000 0.385 203 C C -0.949 173.936 174.990 -0.176 0.000 1.264 203 C CA -0.368 58.675 59.018 0.040 0.000 2.342 203 C CB -0.099 27.540 27.740 -0.168 0.000 2.564 203 C HN 0.902 nan 8.230 nan 0.000 0.603 204 W N 2.484 123.717 121.300 -0.112 0.000 2.785 204 W HA 0.616 5.253 4.660 -0.039 0.000 0.333 204 W C -0.404 176.110 176.519 -0.009 0.000 1.062 204 W CA -0.341 56.950 57.345 -0.089 0.000 1.233 204 W CB 1.611 30.783 29.460 -0.480 0.000 1.413 204 W HN 0.918 nan 8.180 nan 0.000 0.489 205 A N 4.216 127.259 122.820 0.372 0.000 2.335 205 A HA 0.903 5.202 4.320 -0.036 0.000 0.304 205 A C -1.561 176.362 177.584 0.565 0.000 1.118 205 A CA -0.556 51.660 52.037 0.300 0.000 0.757 205 A CB 0.774 19.764 19.000 -0.017 0.000 1.188 205 A HN 0.677 nan 8.150 nan 0.000 0.460 206 L N 1.217 122.747 121.223 0.511 0.000 2.371 206 L HA 0.612 4.931 4.340 -0.036 0.000 0.262 206 L C 0.988 178.074 176.870 0.361 0.000 1.006 206 L CA -0.712 54.393 54.840 0.443 0.000 0.818 206 L CB 2.077 44.333 42.059 0.328 0.000 1.354 206 L HN 0.943 nan 8.230 nan 0.000 0.415 207 S N 1.280 117.091 115.700 0.185 0.000 3.635 207 S HA -0.212 4.236 4.470 -0.036 0.000 0.328 207 S C -0.205 174.489 174.600 0.156 0.000 1.135 207 S CA 0.871 59.133 58.200 0.103 0.000 0.942 207 S CB -1.215 62.050 63.200 0.108 0.000 0.930 207 S HN 0.499 nan 8.310 nan 0.000 0.512 208 F N -0.306 119.720 119.950 0.126 0.000 2.403 208 F HA 0.819 5.338 4.527 -0.013 0.000 0.326 208 F C -0.483 175.515 175.800 0.329 0.000 1.081 208 F CA -1.284 56.762 58.000 0.077 0.000 1.041 208 F CB 0.587 39.424 39.000 -0.273 0.000 1.234 208 F HN 0.144 nan 8.300 nan 0.000 0.503 209 Y N 2.623 123.159 120.300 0.394 0.000 2.482 209 Y HA 0.467 5.001 4.550 -0.027 0.000 0.334 209 Y C -2.891 173.319 175.900 0.516 0.000 1.091 209 Y CA -2.293 56.070 58.100 0.438 0.000 1.027 209 Y CB 2.301 40.942 38.460 0.302 0.000 1.306 209 Y HN 0.510 nan 8.280 nan 0.000 0.446 210 P HA 0.215 nan 4.420 nan 0.000 0.297 210 P C -0.096 177.136 177.300 -0.112 0.000 1.303 210 P CA 0.478 63.139 63.100 -0.731 0.000 0.753 210 P CB 0.898 32.216 31.700 -0.637 0.000 1.281 211 A N -0.770 121.731 122.820 -0.532 0.000 1.898 211 A HA -0.134 4.165 4.320 -0.036 0.000 0.216 211 A C 1.143 178.712 177.584 -0.026 0.000 1.181 211 A CA 1.176 52.848 52.037 -0.608 0.000 0.620 211 A CB -1.436 16.857 19.000 -1.178 0.000 0.819 211 A HN 0.609 nan 8.150 nan 0.000 0.442 212 E N -0.050 120.084 120.200 -0.110 0.000 2.905 212 E HA 0.189 4.518 4.350 -0.036 0.000 0.240 212 E C -0.478 176.144 176.600 0.036 0.000 0.990 212 E CA 0.602 56.961 56.400 -0.068 0.000 0.954 212 E CB -0.379 29.236 29.700 -0.142 0.000 0.908 212 E HN 0.429 nan 8.360 nan 0.000 0.532 213 I N 3.276 123.855 120.570 0.015 0.000 2.918 213 I HA 0.350 4.499 4.170 -0.036 0.000 0.301 213 I C -1.304 174.770 176.117 -0.072 0.000 1.312 213 I CA -0.483 60.799 61.300 -0.030 0.000 1.007 213 I CB 2.342 40.205 38.000 -0.229 0.000 1.281 213 I HN 0.390 nan 8.210 nan 0.000 0.440 214 T N 6.858 121.361 114.554 -0.085 0.000 2.864 214 T HA 0.524 4.853 4.350 -0.036 0.000 0.299 214 T C -0.765 173.884 174.700 -0.085 0.000 1.011 214 T CA -0.333 61.723 62.100 -0.073 0.000 0.975 214 T CB 0.744 69.580 68.868 -0.055 0.000 0.962 214 T HN 0.257 nan 8.240 nan 0.000 0.448 215 L N 4.415 125.586 121.223 -0.086 0.000 2.298 215 L HA 0.651 4.970 4.340 -0.036 0.000 0.284 215 L C 0.493 177.326 176.870 -0.063 0.000 1.013 215 L CA -0.736 54.043 54.840 -0.101 0.000 0.824 215 L CB 1.402 43.393 42.059 -0.113 0.000 1.221 215 L HN 0.688 nan 8.230 nan 0.000 0.418 216 T N -1.836 112.682 114.554 -0.061 0.000 2.900 216 T HA 0.530 4.859 4.350 -0.036 0.000 0.295 216 T C -1.085 173.620 174.700 0.007 0.000 1.044 216 T CA -0.686 61.428 62.100 0.023 0.000 0.995 216 T CB 1.440 70.343 68.868 0.057 0.000 1.072 216 T HN 0.368 nan 8.240 nan 0.000 0.473 217 W N 1.084 122.460 121.300 0.126 0.000 2.512 217 W HA 0.624 5.263 4.660 -0.036 0.000 0.335 217 W C 0.190 176.824 176.519 0.193 0.000 1.088 217 W CA -0.500 56.944 57.345 0.166 0.000 1.236 217 W CB 1.769 31.315 29.460 0.143 0.000 1.307 217 W HN 0.688 nan 8.180 nan 0.000 0.567 218 Q N 1.996 122.145 119.800 0.582 0.000 2.379 218 Q HA 0.459 4.778 4.340 -0.036 0.000 0.278 218 Q C -1.083 175.039 176.000 0.203 0.000 1.068 218 Q CA -1.314 54.692 55.803 0.338 0.000 0.816 218 Q CB 3.087 31.991 28.738 0.277 0.000 1.387 218 Q HN 0.365 nan 8.270 nan 0.000 0.413 219 R N 1.600 122.082 120.500 -0.029 0.000 2.360 219 R HA 0.179 4.497 4.340 -0.036 0.000 0.318 219 R C -1.063 175.149 176.300 -0.147 0.000 0.950 219 R CA -0.131 55.772 56.100 -0.328 0.000 0.837 219 R CB 0.574 30.539 30.300 -0.558 0.000 1.165 219 R HN 0.666 nan 8.270 nan 0.000 0.458 220 D N 3.577 123.914 120.400 -0.106 0.000 2.772 220 D HA -0.193 4.426 4.640 -0.036 0.000 0.233 220 D C 0.823 177.120 176.300 -0.005 0.000 1.143 220 D CA 1.866 55.841 54.000 -0.041 0.000 0.700 220 D CB -0.989 39.779 40.800 -0.053 0.000 1.076 220 D HN 1.062 nan 8.370 nan 0.000 0.430 221 G N -0.945 107.872 108.800 0.029 0.000 2.320 221 G HA2 -0.346 3.593 3.960 -0.036 0.000 0.242 221 G HA3 -0.346 3.593 3.960 -0.036 0.000 0.242 221 G C 0.111 175.023 174.900 0.020 0.000 1.033 221 G CA 0.391 45.511 45.100 0.034 0.000 0.620 221 G HN 0.413 nan 8.290 nan 0.000 0.517 222 E N 2.281 122.487 120.200 0.009 0.000 2.376 222 E HA 0.288 4.617 4.350 -0.036 0.000 0.266 222 E C -0.340 176.285 176.600 0.041 0.000 1.009 222 E CA -0.089 56.317 56.400 0.010 0.000 0.902 222 E CB 0.605 30.303 29.700 -0.004 0.000 0.972 222 E HN 0.383 nan 8.360 nan 0.000 0.439 223 D N 2.254 122.679 120.400 0.041 0.000 2.350 223 D HA 0.028 4.647 4.640 -0.036 0.000 0.249 223 D C 0.527 176.879 176.300 0.087 0.000 1.119 223 D CA 0.083 54.126 54.000 0.072 0.000 0.886 223 D CB 0.753 41.579 40.800 0.042 0.000 1.195 223 D HN 0.179 nan 8.370 nan 0.000 0.437 224 Q N 1.084 120.967 119.800 0.139 0.000 2.206 224 Q HA 0.048 4.366 4.340 -0.036 0.000 0.265 224 Q C 1.367 177.435 176.000 0.114 0.000 0.866 224 Q CA -0.073 55.811 55.803 0.134 0.000 1.073 224 Q CB 0.259 29.117 28.738 0.200 0.000 1.165 224 Q HN 0.633 nan 8.270 nan 0.000 0.465 225 T N -1.444 113.162 114.554 0.088 0.000 2.594 225 T HA -0.334 3.994 4.350 -0.036 0.000 0.266 225 T C 1.674 176.403 174.700 0.049 0.000 1.070 225 T CA 1.628 63.766 62.100 0.064 0.000 1.166 225 T CB -0.093 68.797 68.868 0.038 0.000 0.862 225 T HN 0.324 nan 8.240 nan 0.000 0.436 226 Q N 0.673 120.496 119.800 0.039 0.000 2.291 226 Q HA -0.065 4.253 4.340 -0.036 0.000 0.205 226 Q C 1.464 177.480 176.000 0.026 0.000 0.970 226 Q CA 1.297 57.116 55.803 0.026 0.000 0.876 226 Q CB -0.019 28.732 28.738 0.020 0.000 0.935 226 Q HN 0.707 nan 8.270 nan 0.000 0.455 227 D N -0.032 120.391 120.400 0.039 0.000 2.340 227 D HA 0.045 4.664 4.640 -0.036 0.000 0.217 227 D C -0.186 176.124 176.300 0.017 0.000 1.081 227 D CA 0.310 54.325 54.000 0.026 0.000 0.842 227 D CB 0.651 41.475 40.800 0.040 0.000 0.934 227 D HN 0.027 nan 8.370 nan 0.000 0.511 228 T N 0.914 115.497 114.554 0.049 0.000 2.795 228 T HA 0.188 4.517 4.350 -0.036 0.000 0.282 228 T C 0.038 174.768 174.700 0.050 0.000 0.980 228 T CA -0.554 61.588 62.100 0.071 0.000 1.012 228 T CB 2.492 71.463 68.868 0.171 0.000 0.936 228 T HN -0.042 nan 8.240 nan 0.000 0.457 229 E N 2.812 123.047 120.200 0.058 0.000 2.167 229 E HA 0.403 4.732 4.350 -0.036 0.000 0.284 229 E C -1.310 175.294 176.600 0.006 0.000 1.016 229 E CA -0.682 55.745 56.400 0.046 0.000 0.817 229 E CB 0.531 30.291 29.700 0.100 0.000 1.080 229 E HN 0.288 nan 8.360 nan 0.000 0.397 230 L N 6.132 127.286 121.223 -0.114 0.000 2.362 230 L HA 0.343 4.662 4.340 -0.036 0.000 0.275 230 L C -0.755 175.878 176.870 -0.395 0.000 0.998 230 L CA -0.858 53.847 54.840 -0.225 0.000 0.820 230 L CB 1.735 43.726 42.059 -0.114 0.000 1.270 230 L HN 0.445 nan 8.230 nan 0.000 0.415 231 V N 1.005 120.506 119.914 -0.688 0.000 2.863 231 V HA 0.534 4.633 4.120 -0.036 0.000 0.307 231 V C 0.271 176.159 176.094 -0.344 0.000 1.061 231 V CA -0.915 61.021 62.300 -0.606 0.000 1.024 231 V CB 1.058 32.319 31.823 -0.938 0.000 1.049 231 V HN 0.787 nan 8.190 nan 0.000 0.471 232 E N 1.287 121.353 120.200 -0.223 0.000 2.452 232 E HA 0.095 4.423 4.350 -0.036 0.000 0.261 232 E C 0.036 176.582 176.600 -0.091 0.000 0.987 232 E CA 0.128 56.451 56.400 -0.127 0.000 0.926 232 E CB 0.454 30.103 29.700 -0.084 0.000 0.934 232 E HN 0.826 nan 8.360 nan 0.000 0.452 233 T N 4.285 118.820 114.554 -0.031 0.000 2.871 233 T HA 0.023 4.351 4.350 -0.036 0.000 0.296 233 T C 0.359 175.126 174.700 0.111 0.000 0.998 233 T CA 0.360 62.500 62.100 0.067 0.000 1.162 233 T CB 0.036 68.942 68.868 0.065 0.000 0.947 233 T HN 0.401 nan 8.240 nan 0.000 0.536 234 R N 3.532 124.137 120.500 0.175 0.000 2.740 234 R HA 0.586 4.905 4.340 -0.036 0.000 0.282 234 R C -3.159 173.253 176.300 0.186 0.000 0.969 234 R CA -2.552 53.645 56.100 0.161 0.000 0.918 234 R CB 1.185 31.543 30.300 0.098 0.000 1.175 234 R HN 0.253 nan 8.270 nan 0.000 0.464 235 P HA 0.049 nan 4.420 nan 0.000 0.276 235 P C -0.114 177.098 177.300 -0.147 0.000 1.235 235 P CA -0.031 62.964 63.100 -0.176 0.000 0.772 235 P CB 1.564 33.201 31.700 -0.105 0.000 0.871 236 A N 3.291 125.964 122.820 -0.246 0.000 2.016 236 A HA 0.286 4.585 4.320 -0.036 0.000 0.217 236 A C 1.687 179.207 177.584 -0.106 0.000 1.162 236 A CA 1.472 53.433 52.037 -0.127 0.000 0.662 236 A CB -1.111 17.811 19.000 -0.131 0.000 0.812 236 A HN 0.670 nan 8.150 nan 0.000 0.450 237 G N -0.190 108.521 108.800 -0.150 0.000 2.218 237 G HA2 -0.239 3.700 3.960 -0.036 0.000 0.216 237 G HA3 -0.239 3.700 3.960 -0.036 0.000 0.216 237 G C 0.331 175.174 174.900 -0.095 0.000 0.994 237 G CA 0.807 45.846 45.100 -0.101 0.000 0.637 237 G HN 0.817 nan 8.290 nan 0.000 0.505 238 D N -0.258 120.075 120.400 -0.111 0.000 2.479 238 D HA 0.444 5.063 4.640 -0.036 0.000 0.218 238 D C 1.619 177.862 176.300 -0.095 0.000 1.177 238 D CA 0.542 54.493 54.000 -0.082 0.000 0.830 238 D CB -0.209 40.554 40.800 -0.061 0.000 1.014 238 D HN 1.575 nan 8.370 nan 0.000 0.503 239 G N 0.113 108.822 108.800 -0.151 0.000 2.176 239 G HA2 -0.234 3.705 3.960 -0.036 0.000 0.232 239 G HA3 -0.234 3.705 3.960 -0.036 0.000 0.232 239 G C 0.442 175.248 174.900 -0.158 0.000 0.986 239 G CA 0.398 45.419 45.100 -0.130 0.000 0.643 239 G HN 0.828 nan 8.290 nan 0.000 0.522 240 T N -1.702 112.700 114.554 -0.253 0.000 2.937 240 T HA 0.832 5.161 4.350 -0.036 0.000 0.283 240 T C -0.120 174.185 174.700 -0.657 0.000 1.012 240 T CA -0.829 61.132 62.100 -0.232 0.000 0.997 240 T CB 2.189 71.006 68.868 -0.085 0.000 1.136 240 T HN 0.408 nan 8.240 nan 0.000 0.551 241 F N -0.281 119.403 119.950 -0.442 0.000 2.618 241 F HA 0.644 5.176 4.527 0.010 0.000 0.332 241 F C 0.396 175.749 175.800 -0.745 0.000 1.061 241 F CA -1.006 56.619 58.000 -0.625 0.000 0.974 241 F CB 2.294 40.862 39.000 -0.720 0.000 1.310 241 F HN 0.572 nan 8.300 nan 0.000 0.491 242 Q N 0.878 120.650 119.800 -0.046 0.000 2.421 242 Q HA 0.633 4.951 4.340 -0.036 0.000 0.280 242 Q C -1.498 174.757 176.000 0.425 0.000 1.085 242 Q CA -1.319 54.666 55.803 0.303 0.000 0.807 242 Q CB 3.757 32.689 28.738 0.323 0.000 1.405 242 Q HN 0.521 nan 8.270 nan 0.000 0.419 243 K N 1.395 122.080 120.400 0.475 0.000 2.578 243 K HA 0.481 4.780 4.320 -0.036 0.000 0.269 243 K C -1.995 174.652 176.600 0.077 0.000 0.941 243 K CA -0.592 55.797 56.287 0.170 0.000 0.847 243 K CB 1.906 34.504 32.500 0.164 0.000 1.397 243 K HN 0.763 nan 8.250 nan 0.000 0.422 244 W N 0.971 122.130 121.300 -0.234 0.000 3.062 244 W HA 0.837 5.472 4.660 -0.042 0.000 0.336 244 W C -1.971 174.381 176.519 -0.279 0.000 1.224 244 W CA -1.122 55.937 57.345 -0.477 0.000 1.159 244 W CB 1.411 30.118 29.460 -1.254 0.000 1.454 244 W HN 0.689 nan 8.180 nan 0.000 0.569 245 A N 1.267 124.290 122.820 0.338 0.000 2.427 245 A HA 0.815 5.114 4.320 -0.036 0.000 0.298 245 A C -1.501 176.454 177.584 0.619 0.000 1.036 245 A CA -0.462 51.814 52.037 0.399 0.000 0.701 245 A CB 1.192 20.334 19.000 0.237 0.000 1.250 245 A HN 1.319 nan 8.150 nan 0.000 0.412 246 A N 1.420 124.527 122.820 0.478 0.000 2.386 246 A HA 0.863 5.161 4.320 -0.036 0.000 0.311 246 A C -0.221 177.245 177.584 -0.197 0.000 1.068 246 A CA -0.171 51.937 52.037 0.119 0.000 0.743 246 A CB 1.313 20.318 19.000 0.009 0.000 1.258 246 A HN 2.197 nan 8.150 nan 0.000 0.429 247 V N -0.406 119.119 119.914 -0.648 0.000 2.960 247 V HA 0.863 4.961 4.120 -0.036 0.000 0.315 247 V C -0.384 175.347 176.094 -0.606 0.000 1.087 247 V CA -0.869 61.031 62.300 -0.667 0.000 0.982 247 V CB 1.434 32.653 31.823 -1.006 0.000 1.039 247 V HN 0.660 nan 8.190 nan 0.000 0.437 248 V N 2.336 121.981 119.914 -0.448 0.000 2.439 248 V HA 0.594 4.692 4.120 -0.036 0.000 0.282 248 V C -0.192 175.632 176.094 -0.449 0.000 1.039 248 V CA -0.340 61.721 62.300 -0.398 0.000 0.913 248 V CB 1.530 33.207 31.823 -0.245 0.000 0.983 248 V HN 0.759 nan 8.190 nan 0.000 0.460 249 V N 6.646 126.286 119.914 -0.458 0.000 2.483 249 V HA 0.359 4.458 4.120 -0.036 0.000 0.297 249 V C -2.523 173.468 176.094 -0.172 0.000 1.027 249 V CA -2.121 59.944 62.300 -0.391 0.000 0.855 249 V CB 2.108 33.586 31.823 -0.574 0.000 0.995 249 V HN 0.732 nan 8.190 nan 0.000 0.424 250 P HA 0.072 nan 4.420 nan 0.000 0.260 250 P C 0.126 177.448 177.300 0.038 0.000 1.207 250 P CA 0.311 63.429 63.100 0.030 0.000 0.780 250 P CB 0.149 31.902 31.700 0.089 0.000 0.789 251 S N 3.294 119.005 115.700 0.018 0.000 2.702 251 S HA 0.200 4.648 4.470 -0.036 0.000 0.314 251 S C 1.656 176.303 174.600 0.078 0.000 1.244 251 S CA 1.248 59.476 58.200 0.047 0.000 1.058 251 S CB -0.597 62.633 63.200 0.050 0.000 0.783 251 S HN 0.882 nan 8.310 nan 0.000 0.503 252 G N 2.934 111.790 108.800 0.093 0.000 2.231 252 G HA2 -0.184 3.755 3.960 -0.036 0.000 0.206 252 G HA3 -0.184 3.755 3.960 -0.036 0.000 0.206 252 G C 0.329 175.296 174.900 0.111 0.000 0.996 252 G CA 0.031 45.187 45.100 0.094 0.000 0.645 252 G HN 0.622 nan 8.290 nan 0.000 0.498 253 Q N -0.323 119.558 119.800 0.135 0.000 2.194 253 Q HA 0.283 4.602 4.340 -0.036 0.000 0.214 253 Q C 1.678 177.839 176.000 0.270 0.000 0.838 253 Q CA 0.127 56.037 55.803 0.179 0.000 0.972 253 Q CB 0.445 29.306 28.738 0.204 0.000 1.131 253 Q HN 0.485 nan 8.270 nan 0.000 0.498 254 E N 1.423 121.763 120.200 0.235 0.000 2.114 254 E HA -0.238 4.091 4.350 -0.036 0.000 0.199 254 E C 1.423 178.245 176.600 0.370 0.000 1.008 254 E CA 1.384 57.953 56.400 0.282 0.000 0.810 254 E CB 0.026 29.906 29.700 0.299 0.000 0.739 254 E HN 0.317 nan 8.360 nan 0.000 0.456 255 Q N -0.192 119.775 119.800 0.280 0.000 2.500 255 Q HA -0.029 4.290 4.340 -0.036 0.000 0.213 255 Q C 1.673 177.784 176.000 0.185 0.000 0.974 255 Q CA 0.390 56.329 55.803 0.226 0.000 0.918 255 Q CB 0.059 28.889 28.738 0.153 0.000 0.980 255 Q HN 0.247 nan 8.270 nan 0.000 0.505 256 R N -0.717 119.891 120.500 0.181 0.000 2.236 256 R HA -0.005 4.314 4.340 -0.036 0.000 0.208 256 R C -0.039 176.234 176.300 -0.046 0.000 1.036 256 R CA 0.524 56.629 56.100 0.008 0.000 1.001 256 R CB 0.285 30.502 30.300 -0.139 0.000 0.896 256 R HN 0.156 nan 8.270 nan 0.000 0.464 257 Y N 0.236 120.645 120.300 0.183 0.000 2.387 257 Y HA 0.230 4.758 4.550 -0.036 0.000 0.336 257 Y C 0.543 176.673 175.900 0.384 0.000 1.067 257 Y CA -0.635 57.643 58.100 0.297 0.000 1.114 257 Y CB 1.939 40.540 38.460 0.235 0.000 1.208 257 Y HN -0.122 nan 8.280 nan 0.000 0.458 258 T N -0.820 114.035 114.554 0.501 0.000 2.900 258 T HA 0.496 4.824 4.350 -0.036 0.000 0.295 258 T C -1.064 173.489 174.700 -0.245 0.000 1.044 258 T CA -0.883 61.292 62.100 0.124 0.000 0.995 258 T CB 1.160 70.004 68.868 -0.040 0.000 1.072 258 T HN 0.805 nan 8.240 nan 0.000 0.473 259 C N 3.627 122.480 119.300 -0.746 0.000 2.376 259 C HA 0.700 5.138 4.460 -0.036 0.000 0.335 259 C C -0.609 173.904 174.990 -0.795 0.000 1.229 259 C CA -0.324 58.074 59.018 -1.034 0.000 1.867 259 C CB -0.326 26.639 27.740 -1.292 0.000 2.319 259 C HN 1.016 nan 8.230 nan 0.000 0.515 260 H N 3.962 122.850 119.070 -0.303 0.000 2.609 260 H HA 0.529 5.064 4.556 -0.036 0.000 0.344 260 H C -0.921 174.312 175.328 -0.159 0.000 1.040 260 H CA -0.284 55.663 56.048 -0.169 0.000 1.216 260 H CB 1.810 31.509 29.762 -0.105 0.000 1.529 260 H HN 0.544 nan 8.280 nan 0.000 0.519 261 V N 4.057 123.953 119.914 -0.031 0.000 2.495 261 V HA 0.274 4.373 4.120 -0.036 0.000 0.298 261 V C -0.301 175.777 176.094 -0.027 0.000 1.031 261 V CA -0.837 61.424 62.300 -0.065 0.000 0.871 261 V CB 1.907 33.671 31.823 -0.097 0.000 0.988 261 V HN 0.703 nan 8.190 nan 0.000 0.432 262 Q N 4.162 123.941 119.800 -0.035 0.000 2.321 262 Q HA 0.628 4.946 4.340 -0.036 0.000 0.270 262 Q C -1.137 174.874 176.000 0.019 0.000 1.032 262 Q CA -0.629 55.168 55.803 -0.011 0.000 0.784 262 Q CB 2.867 31.590 28.738 -0.025 0.000 1.264 262 Q HN 0.852 nan 8.270 nan 0.000 0.448 263 H N 1.087 120.107 119.070 -0.085 0.000 3.046 263 H HA 0.102 4.636 4.556 -0.035 0.000 0.361 263 H C -0.089 175.221 175.328 -0.030 0.000 1.235 263 H CA -0.311 55.688 56.048 -0.082 0.000 1.146 263 H CB 2.337 32.029 29.762 -0.116 0.000 1.859 263 H HN 0.865 nan 8.280 nan 0.000 0.548 264 E N 2.134 122.056 120.200 -0.463 0.000 2.130 264 E HA -0.127 4.201 4.350 -0.036 0.000 0.196 264 E C 1.519 178.102 176.600 -0.028 0.000 0.998 264 E CA 1.520 57.775 56.400 -0.241 0.000 0.806 264 E CB -0.184 29.324 29.700 -0.321 0.000 0.738 264 E HN 0.733 nan 8.360 nan 0.000 0.459 265 G N -0.129 108.767 108.800 0.160 0.000 3.026 265 G HA2 0.096 4.035 3.960 -0.036 0.000 0.208 265 G HA3 0.096 4.035 3.960 -0.036 0.000 0.208 265 G C 0.273 175.283 174.900 0.183 0.000 1.169 265 G CA -0.227 45.021 45.100 0.247 0.000 0.788 265 G HN 0.015 nan 8.290 nan 0.000 0.533 266 L N 0.297 121.607 121.223 0.144 0.000 2.309 266 L HA 0.310 4.629 4.340 -0.036 0.000 0.282 266 L C -1.122 175.782 176.870 0.057 0.000 1.036 266 L CA -1.911 52.984 54.840 0.090 0.000 0.806 266 L CB 2.088 44.192 42.059 0.075 0.000 1.220 266 L HN -0.073 nan 8.230 nan 0.000 0.429 267 P HA -0.076 nan 4.420 nan 0.000 0.211 267 P C -0.389 176.926 177.300 0.025 0.000 1.179 267 P CA 1.327 64.446 63.100 0.033 0.000 0.910 267 P CB 0.263 31.981 31.700 0.030 0.000 0.785 268 K N -1.242 119.173 120.400 0.025 0.000 2.340 268 K HA 0.399 4.697 4.320 -0.036 0.000 0.244 268 K C -2.555 174.059 176.600 0.024 0.000 0.973 268 K CA -2.345 53.954 56.287 0.020 0.000 0.828 268 K CB 1.231 33.742 32.500 0.018 0.000 1.226 268 K HN -0.074 nan 8.250 nan 0.000 0.437 269 P HA 0.024 nan 4.420 nan 0.000 0.268 269 P C -0.705 176.614 177.300 0.032 0.000 1.208 269 P CA 0.157 63.273 63.100 0.026 0.000 0.777 269 P CB 0.503 32.221 31.700 0.030 0.000 0.875 270 L N 1.652 122.886 121.223 0.018 0.000 2.325 270 L HA 0.362 4.680 4.340 -0.036 0.000 0.279 270 L C 0.823 177.678 176.870 -0.026 0.000 1.054 270 L CA -0.214 54.625 54.840 -0.002 0.000 0.804 270 L CB 1.071 43.117 42.059 -0.021 0.000 1.200 270 L HN 0.280 nan 8.230 nan 0.000 0.436 271 T N 3.540 118.065 114.554 -0.049 0.000 3.390 271 T HA 0.391 4.719 4.350 -0.036 0.000 0.351 271 T C -0.018 174.576 174.700 -0.177 0.000 1.759 271 T CA -0.537 61.469 62.100 -0.156 0.000 1.561 271 T CB -0.152 68.713 68.868 -0.006 0.000 1.011 271 T HN 0.113 nan 8.240 nan 0.000 0.689 272 L N 2.405 123.499 121.223 -0.216 0.000 2.479 272 L HA 0.493 4.812 4.340 -0.036 0.000 0.270 272 L C 0.727 177.543 176.870 -0.089 0.000 1.236 272 L CA 0.316 55.082 54.840 -0.124 0.000 0.823 272 L CB -0.001 41.990 42.059 -0.114 0.000 1.098 272 L HN 0.498 nan 8.230 nan 0.000 0.500 273 R N 0.837 121.362 120.500 0.042 0.000 2.868 273 R HA 0.046 4.364 4.340 -0.036 0.000 0.262 273 R C -1.186 175.247 176.300 0.222 0.000 1.163 273 R CA -0.536 55.657 56.100 0.155 0.000 1.105 273 R CB 0.201 30.563 30.300 0.103 0.000 1.270 273 R HN 0.694 nan 8.270 nan 0.000 0.437 274 W N 6.763 128.162 121.300 0.164 0.000 1.524 274 W HA -0.023 4.614 4.660 -0.038 0.000 0.483 274 W C -0.081 176.495 176.519 0.094 0.000 0.608 274 W CA 0.579 58.005 57.345 0.135 0.000 2.568 274 W CB 0.070 29.639 29.460 0.183 0.000 0.900 274 W HN 0.716 nan 8.180 nan 0.000 0.375 275 E N 0.000 120.215 120.200 0.025 0.000 2.725 275 E HA 0.000 4.329 4.350 -0.036 0.000 0.291 275 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 275 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440