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 2vl6_1_B DATA FIRST_RESID 7 DATA SEQUENCE QIDYRDVFIE FLTTFKGNNN QNKYIERINE LVAYRKKSLI IEFSDVLSFN DATA SEQUENCE ENLAYEIINN TKIILPILEG ALYDHILQLD PTYQRDIEKV HVRIVGIPRV DATA SEQUENCE IELRKIRSTD IGKLITIDGI LVKVTPVKER IYKATYKHIH PDCMQEFEWP DATA SEQUENCE EDEEMPEVLE MPTICPKCGK PGQFRLIPEK TKLIDWQKAV IQERPEEVPS DATA SEQUENCE GQLPRQLEII LEDDLVDSAR PGDRVKVTGI LDIKQDSPVK RGSRAVFDIY DATA SEQUENCE MKVSSIEVS 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.950 176.000 -0.084 0.000 1.003 7 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 7 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 8 I N 0.272 120.744 120.570 -0.164 0.000 2.468 8 I HA 0.581 4.749 4.170 -0.003 0.000 0.285 8 I C -1.080 174.758 176.117 -0.464 0.000 1.039 8 I CA -0.934 60.190 61.300 -0.294 0.000 1.074 8 I CB 2.020 39.815 38.000 -0.343 0.000 1.228 8 I HN 0.020 nan 8.210 nan 0.000 0.436 9 D N 5.371 125.615 120.400 -0.260 0.000 2.363 9 D HA 0.041 4.679 4.640 -0.003 0.000 0.263 9 D C 0.226 176.426 176.300 -0.167 0.000 1.258 9 D CA 0.424 54.335 54.000 -0.149 0.000 0.907 9 D CB 0.560 41.336 40.800 -0.040 0.000 1.107 9 D HN 0.635 nan 8.370 nan 0.000 0.495 10 Y N 3.194 123.525 120.300 0.052 0.000 2.519 10 Y HA 0.001 4.549 4.550 -0.003 0.000 0.287 10 Y C 2.418 178.387 175.900 0.115 0.000 1.128 10 Y CA 0.189 58.328 58.100 0.065 0.000 1.282 10 Y CB 0.204 38.674 38.460 0.017 0.000 1.027 10 Y HN 0.325 nan 8.280 nan 0.000 0.551 11 R N 0.416 121.054 120.500 0.230 0.000 2.082 11 R HA -0.186 4.152 4.340 -0.003 0.000 0.234 11 R C 1.537 177.972 176.300 0.225 0.000 1.136 11 R CA 1.861 58.099 56.100 0.229 0.000 0.935 11 R CB -0.604 29.793 30.300 0.163 0.000 0.842 11 R HN 0.280 nan 8.270 nan 0.000 0.430 12 D N 0.439 120.930 120.400 0.151 0.000 2.126 12 D HA -0.157 4.481 4.640 -0.003 0.000 0.190 12 D C 2.046 178.448 176.300 0.169 0.000 1.001 12 D CA 1.417 55.492 54.000 0.126 0.000 0.841 12 D CB -0.461 40.387 40.800 0.080 0.000 0.949 12 D HN 0.039 nan 8.370 nan 0.000 0.446 13 V N 0.521 120.563 119.914 0.213 0.000 2.343 13 V HA -0.230 3.889 4.120 -0.003 0.000 0.247 13 V C 2.182 178.502 176.094 0.377 0.000 1.051 13 V CA 1.478 63.970 62.300 0.321 0.000 1.036 13 V CB -0.720 31.289 31.823 0.309 0.000 0.654 13 V HN 0.149 nan 8.190 nan 0.000 0.451 14 F N 0.329 120.372 119.950 0.155 0.000 2.075 14 F HA -0.196 4.330 4.527 -0.003 0.000 0.297 14 F C 2.254 178.086 175.800 0.053 0.000 1.113 14 F CA 1.808 59.869 58.000 0.101 0.000 1.218 14 F CB -0.040 38.997 39.000 0.062 0.000 0.984 14 F HN 0.021 nan 8.300 nan 0.000 0.472 15 I N 0.305 120.851 120.570 -0.040 0.000 2.163 15 I HA -0.321 3.847 4.170 -0.003 0.000 0.243 15 I C 2.500 178.492 176.117 -0.209 0.000 1.085 15 I CA 1.728 62.899 61.300 -0.215 0.000 1.347 15 I CB -0.668 37.313 38.000 -0.032 0.000 1.044 15 I HN 0.261 nan 8.210 nan 0.000 0.408 16 E N 0.761 120.934 120.200 -0.046 0.000 2.070 16 E HA -0.294 4.054 4.350 -0.003 0.000 0.197 16 E C 2.195 178.638 176.600 -0.261 0.000 1.004 16 E CA 1.833 58.217 56.400 -0.025 0.000 0.805 16 E CB -0.188 29.624 29.700 0.187 0.000 0.744 16 E HN 0.415 nan 8.360 nan 0.000 0.451 17 F N 1.541 121.142 119.950 -0.582 0.000 2.065 17 F HA -0.249 4.276 4.527 -0.003 0.000 0.298 17 F C 2.039 177.431 175.800 -0.680 0.000 1.112 17 F CA 1.676 59.007 58.000 -1.116 0.000 1.212 17 F CB -0.553 37.949 39.000 -0.829 0.000 0.975 17 F HN -0.021 nan 8.300 nan 0.000 0.476 18 L N 0.026 120.683 121.223 -0.944 0.000 2.131 18 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 18 L C 2.516 179.079 176.870 -0.512 0.000 1.092 18 L CA 1.806 56.110 54.840 -0.892 0.000 0.759 18 L CB -1.228 40.355 42.059 -0.793 0.000 0.903 18 L HN 0.462 nan 8.230 nan 0.000 0.435 19 T N -5.100 109.210 114.554 -0.406 0.000 2.976 19 T HA -0.071 4.278 4.350 -0.003 0.000 0.257 19 T C 1.819 176.417 174.700 -0.170 0.000 1.051 19 T CA 0.994 62.959 62.100 -0.225 0.000 1.141 19 T CB -0.358 68.427 68.868 -0.139 0.000 0.881 19 T HN 0.397 nan 8.240 nan 0.000 0.461 20 T N -0.715 113.719 114.554 -0.200 0.000 2.983 20 T HA 0.251 4.600 4.350 -0.003 0.000 0.250 20 T C 0.662 175.312 174.700 -0.083 0.000 1.037 20 T CA -0.536 61.511 62.100 -0.089 0.000 1.142 20 T CB -1.128 67.765 68.868 0.042 0.000 0.876 20 T HN 0.316 nan 8.240 nan 0.000 0.455 21 F N 3.432 123.175 119.950 -0.345 0.000 2.548 21 F HA 0.089 4.614 4.527 -0.003 0.000 0.403 21 F C 1.324 177.061 175.800 -0.105 0.000 1.004 21 F CA -0.269 57.602 58.000 -0.215 0.000 1.177 21 F CB 0.528 39.270 39.000 -0.430 0.000 0.974 21 F HN -0.110 nan 8.300 nan 0.000 0.541 22 K N 4.340 124.321 120.400 -0.698 0.000 2.005 22 K HA 0.380 4.698 4.320 -0.003 0.000 0.214 22 K C 1.212 177.417 176.600 -0.659 0.000 1.030 22 K CA 1.023 56.993 56.287 -0.529 0.000 0.955 22 K CB -1.005 31.280 32.500 -0.357 0.000 0.767 22 K HN 0.957 nan 8.250 nan 0.000 0.446 23 G N -0.073 108.212 108.800 -0.859 0.000 2.301 23 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.194 23 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.194 23 G C 0.278 175.074 174.900 -0.173 0.000 1.266 23 G CA 0.098 44.960 45.100 -0.396 0.000 1.210 23 G HN 0.227 nan 8.290 nan 0.000 0.524 24 N N 1.517 120.182 118.700 -0.060 0.000 2.220 24 N HA 0.037 4.775 4.740 -0.003 0.000 0.182 24 N C 1.528 177.010 175.510 -0.047 0.000 1.023 24 N CA 1.505 54.537 53.050 -0.031 0.000 0.856 24 N CB -0.090 38.399 38.487 0.003 0.000 0.997 24 N HN 0.632 nan 8.380 nan 0.000 0.429 25 N N 0.298 118.965 118.700 -0.055 0.000 2.320 25 N HA 0.090 4.829 4.740 -0.003 0.000 0.237 25 N C -0.875 174.598 175.510 -0.062 0.000 1.129 25 N CA -0.038 52.982 53.050 -0.049 0.000 0.854 25 N CB -0.467 37.998 38.487 -0.037 0.000 1.083 25 N HN 0.188 nan 8.380 nan 0.000 0.504 26 N N 0.506 119.154 118.700 -0.087 0.000 2.725 26 N HA -0.197 4.541 4.740 -0.003 0.000 0.249 26 N C -0.147 175.309 175.510 -0.089 0.000 1.103 26 N CA 0.568 53.561 53.050 -0.095 0.000 0.707 26 N CB -0.433 38.013 38.487 -0.069 0.000 1.043 26 N HN 0.656 nan 8.380 nan 0.000 0.553 27 Q N 0.663 120.406 119.800 -0.095 0.000 2.173 27 Q HA 0.280 4.618 4.340 -0.003 0.000 0.186 27 Q C -0.368 175.571 176.000 -0.101 0.000 1.018 27 Q CA 0.034 55.787 55.803 -0.084 0.000 1.064 27 Q CB 0.478 29.172 28.738 -0.072 0.000 1.130 27 Q HN 0.086 nan 8.270 nan 0.000 0.553 28 N N 0.672 119.320 118.700 -0.087 0.000 2.886 28 N HA 0.142 4.881 4.740 -0.003 0.000 0.285 28 N C -0.673 174.784 175.510 -0.089 0.000 1.706 28 N CA -0.224 52.776 53.050 -0.084 0.000 0.904 28 N CB 0.984 39.428 38.487 -0.073 0.000 1.224 28 N HN 0.495 nan 8.380 nan 0.000 0.488 29 K N 0.408 120.736 120.400 -0.120 0.000 2.591 29 K HA -0.177 4.141 4.320 -0.003 0.000 0.280 29 K C 0.029 176.463 176.600 -0.276 0.000 0.964 29 K CA 1.100 57.229 56.287 -0.264 0.000 1.014 29 K CB 0.436 32.738 32.500 -0.330 0.000 0.877 29 K HN 0.426 nan 8.250 nan 0.000 0.502 30 Y N -0.251 119.998 120.300 -0.085 0.000 2.727 30 Y HA -0.434 4.115 4.550 -0.003 0.000 0.476 30 Y C 1.565 177.367 175.900 -0.163 0.000 1.254 30 Y CA 1.167 59.170 58.100 -0.160 0.000 2.616 30 Y CB -1.595 36.674 38.460 -0.318 0.000 1.052 30 Y HN 0.524 nan 8.280 nan 0.000 0.558 31 I N 0.976 121.531 120.570 -0.025 0.000 2.127 31 I HA -0.308 3.860 4.170 -0.003 0.000 0.241 31 I C 2.438 178.528 176.117 -0.045 0.000 1.075 31 I CA 2.239 63.508 61.300 -0.050 0.000 1.334 31 I CB -0.329 37.638 38.000 -0.055 0.000 1.040 31 I HN 0.441 nan 8.210 nan 0.000 0.405 32 E N 1.053 121.218 120.200 -0.058 0.000 2.058 32 E HA -0.257 4.091 4.350 -0.003 0.000 0.194 32 E C 2.410 178.981 176.600 -0.048 0.000 0.997 32 E CA 1.346 57.712 56.400 -0.058 0.000 0.801 32 E CB 0.022 29.681 29.700 -0.068 0.000 0.746 32 E HN 0.306 nan 8.360 nan 0.000 0.450 33 R N 0.019 120.490 120.500 -0.047 0.000 2.083 33 R HA -0.148 4.190 4.340 -0.003 0.000 0.237 33 R C 2.536 178.839 176.300 0.006 0.000 1.137 33 R CA 1.712 57.807 56.100 -0.009 0.000 0.951 33 R CB -0.439 29.870 30.300 0.016 0.000 0.851 33 R HN 0.325 nan 8.270 nan 0.000 0.434 34 I N 1.372 121.940 120.570 -0.004 0.000 2.361 34 I HA -0.279 3.889 4.170 -0.003 0.000 0.251 34 I C 1.710 177.786 176.117 -0.069 0.000 1.133 34 I CA 0.966 62.248 61.300 -0.030 0.000 1.413 34 I CB -0.357 37.619 38.000 -0.040 0.000 1.073 34 I HN 0.177 nan 8.210 nan 0.000 0.424 35 N N 1.057 119.715 118.700 -0.070 0.000 2.084 35 N HA -0.188 4.550 4.740 -0.003 0.000 0.190 35 N C 1.675 177.087 175.510 -0.163 0.000 1.030 35 N CA 1.383 54.369 53.050 -0.106 0.000 0.849 35 N CB -0.361 38.072 38.487 -0.090 0.000 1.012 35 N HN 0.481 nan 8.380 nan 0.000 0.423 36 E N 0.777 120.899 120.200 -0.130 0.000 2.204 36 E HA -0.115 4.233 4.350 -0.003 0.000 0.195 36 E C 2.024 178.552 176.600 -0.120 0.000 0.990 36 E CA 0.290 56.587 56.400 -0.172 0.000 0.821 36 E CB -0.079 29.644 29.700 0.038 0.000 0.750 36 E HN 0.293 nan 8.360 nan 0.000 0.477 37 L N 0.589 121.791 121.223 -0.035 0.000 2.027 37 L HA -0.153 4.186 4.340 -0.003 0.000 0.206 37 L C 2.264 179.134 176.870 0.001 0.000 1.074 37 L CA 0.911 55.769 54.840 0.030 0.000 0.745 37 L CB 0.011 42.081 42.059 0.019 0.000 0.898 37 L HN -0.022 nan 8.230 nan 0.000 0.433 38 V N 0.205 120.048 119.914 -0.118 0.000 2.307 38 V HA -0.227 3.891 4.120 -0.003 0.000 0.245 38 V C 2.827 178.896 176.094 -0.041 0.000 1.045 38 V CA 1.558 63.795 62.300 -0.106 0.000 1.024 38 V CB -1.050 30.669 31.823 -0.173 0.000 0.651 38 V HN 0.576 nan 8.190 nan 0.000 0.449 39 A N -1.077 121.615 122.820 -0.212 0.000 1.986 39 A HA -0.237 4.082 4.320 -0.003 0.000 0.220 39 A C 1.914 179.356 177.584 -0.237 0.000 1.171 39 A CA 2.046 53.879 52.037 -0.340 0.000 0.640 39 A CB -0.678 17.922 19.000 -0.667 0.000 0.811 39 A HN 0.719 nan 8.150 nan 0.000 0.451 40 Y N -2.414 117.935 120.300 0.081 0.000 2.467 40 Y HA 0.221 4.769 4.550 -0.003 0.000 0.250 40 Y C 0.650 176.618 175.900 0.113 0.000 1.155 40 Y CA -0.563 57.585 58.100 0.081 0.000 1.249 40 Y CB 0.584 39.082 38.460 0.064 0.000 1.146 40 Y HN 0.142 nan 8.280 nan 0.000 0.524 41 R N 0.695 121.361 120.500 0.277 0.000 3.741 41 R HA -0.208 4.130 4.340 -0.003 0.000 0.292 41 R C -0.419 176.041 176.300 0.267 0.000 1.176 41 R CA 0.608 56.885 56.100 0.294 0.000 0.794 41 R CB -2.098 28.292 30.300 0.150 0.000 1.213 41 R HN 0.449 nan 8.270 nan 0.000 0.494 42 K N 1.443 122.016 120.400 0.288 0.000 2.219 42 K HA 0.057 4.375 4.320 -0.003 0.000 0.258 42 K C 1.307 178.084 176.600 0.295 0.000 1.008 42 K CA 0.231 56.661 56.287 0.239 0.000 0.928 42 K CB 0.340 32.971 32.500 0.218 0.000 0.983 42 K HN 0.241 nan 8.250 nan 0.000 0.484 43 K N -0.445 120.105 120.400 0.250 0.000 2.676 43 K HA 0.253 4.571 4.320 -0.003 0.000 0.205 43 K C -0.670 176.113 176.600 0.306 0.000 1.084 43 K CA -0.396 56.078 56.287 0.312 0.000 1.057 43 K CB 0.867 33.520 32.500 0.256 0.000 0.791 43 K HN 0.158 nan 8.250 nan 0.000 0.484 44 S N 1.214 117.058 115.700 0.240 0.000 2.548 44 S HA 0.418 4.886 4.470 -0.003 0.000 0.276 44 S C -1.828 172.880 174.600 0.179 0.000 1.129 44 S CA -0.852 57.478 58.200 0.217 0.000 0.931 44 S CB 1.739 65.023 63.200 0.140 0.000 1.068 44 S HN 0.351 nan 8.310 nan 0.000 0.480 45 L N 3.938 125.272 121.223 0.185 0.000 2.287 45 L HA 0.644 4.982 4.340 -0.003 0.000 0.287 45 L C -1.222 175.756 176.870 0.180 0.000 1.022 45 L CA -0.324 54.620 54.840 0.174 0.000 0.814 45 L CB 0.683 42.846 42.059 0.174 0.000 1.217 45 L HN 0.661 nan 8.230 nan 0.000 0.420 46 I N 6.971 127.648 120.570 0.178 0.000 2.301 46 I HA 0.289 4.457 4.170 -0.003 0.000 0.292 46 I C 0.060 176.341 176.117 0.273 0.000 1.046 46 I CA -0.302 61.104 61.300 0.176 0.000 1.282 46 I CB 0.563 38.641 38.000 0.130 0.000 1.409 46 I HN 0.577 nan 8.210 nan 0.000 0.484 47 I N 3.223 123.945 120.570 0.253 0.000 2.377 47 I HA 0.460 4.628 4.170 -0.003 0.000 0.293 47 I C -0.066 176.197 176.117 0.243 0.000 0.987 47 I CA -0.574 60.911 61.300 0.308 0.000 1.185 47 I CB 1.342 39.431 38.000 0.148 0.000 1.341 47 I HN 0.388 nan 8.210 nan 0.000 0.455 48 E N 4.777 125.165 120.200 0.314 0.000 2.257 48 E HA 0.034 4.382 4.350 -0.003 0.000 0.278 48 E C 0.157 176.839 176.600 0.137 0.000 1.049 48 E CA 0.026 56.554 56.400 0.212 0.000 0.876 48 E CB 1.255 31.074 29.700 0.199 0.000 1.035 48 E HN 0.783 nan 8.360 nan 0.000 0.419 49 F N 3.925 123.885 119.950 0.018 0.000 2.069 49 F HA -0.314 4.211 4.527 -0.003 0.000 0.298 49 F C 2.450 178.232 175.800 -0.030 0.000 1.113 49 F CA 2.316 60.297 58.000 -0.032 0.000 1.214 49 F CB -0.309 38.672 39.000 -0.032 0.000 0.978 49 F HN 0.502 nan 8.300 nan 0.000 0.474 50 S N -0.372 115.385 115.700 0.096 0.000 2.420 50 S HA -0.249 4.219 4.470 -0.003 0.000 0.237 50 S C 1.697 176.252 174.600 -0.075 0.000 1.023 50 S CA 1.628 59.845 58.200 0.028 0.000 0.991 50 S CB -0.848 62.440 63.200 0.147 0.000 0.792 50 S HN 0.499 nan 8.310 nan 0.000 0.488 51 D N 1.613 121.953 120.400 -0.101 0.000 2.084 51 D HA -0.014 4.624 4.640 -0.003 0.000 0.196 51 D C 2.230 178.350 176.300 -0.300 0.000 0.985 51 D CA 1.278 55.142 54.000 -0.228 0.000 0.826 51 D CB -0.751 39.831 40.800 -0.364 0.000 0.978 51 D HN 0.354 nan 8.370 nan 0.000 0.456 52 V N 1.283 120.873 119.914 -0.540 0.000 2.231 52 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 52 V C 2.573 178.411 176.094 -0.426 0.000 1.054 52 V CA 1.493 63.343 62.300 -0.751 0.000 1.015 52 V CB -0.740 30.592 31.823 -0.818 0.000 0.638 52 V HN 0.136 nan 8.190 nan 0.000 0.444 53 L N 0.650 121.535 121.223 -0.563 0.000 2.013 53 L HA -0.222 4.116 4.340 -0.003 0.000 0.212 53 L C 2.728 179.540 176.870 -0.097 0.000 1.073 53 L CA 2.603 57.241 54.840 -0.337 0.000 0.753 53 L CB -0.898 40.957 42.059 -0.340 0.000 0.890 53 L HN 0.440 nan 8.230 nan 0.000 0.432 54 S N -1.077 114.610 115.700 -0.022 0.000 2.359 54 S HA -0.330 4.138 4.470 -0.003 0.000 0.222 54 S C 2.114 176.828 174.600 0.189 0.000 1.038 54 S CA 1.921 60.195 58.200 0.123 0.000 1.051 54 S CB -0.926 62.419 63.200 0.240 0.000 0.944 54 S HN 0.548 nan 8.310 nan 0.000 0.433 55 F N 2.107 122.129 119.950 0.119 0.000 2.186 55 F HA 0.240 4.765 4.527 -0.003 0.000 0.299 55 F C 0.803 176.648 175.800 0.075 0.000 1.090 55 F CA 1.308 59.421 58.000 0.189 0.000 1.307 55 F CB 0.163 39.388 39.000 0.374 0.000 1.019 55 F HN 0.318 nan 8.300 nan 0.000 0.489 56 N N -0.017 118.689 118.700 0.010 0.000 2.777 56 N HA 0.014 4.752 4.740 -0.003 0.000 0.260 56 N C -0.266 175.221 175.510 -0.038 0.000 1.113 56 N CA -0.054 52.951 53.050 -0.075 0.000 0.996 56 N CB 1.074 39.539 38.487 -0.035 0.000 1.584 56 N HN 0.208 nan 8.380 nan 0.000 0.573 57 E N 1.259 121.444 120.200 -0.026 0.000 2.158 57 E HA 0.011 4.360 4.350 -0.003 0.000 0.191 57 E C 1.014 177.651 176.600 0.061 0.000 0.982 57 E CA 0.578 56.983 56.400 0.008 0.000 0.823 57 E CB 0.250 29.960 29.700 0.017 0.000 0.766 57 E HN 0.533 nan 8.360 nan 0.000 0.468 58 N N 1.216 119.953 118.700 0.061 0.000 2.104 58 N HA -0.174 4.564 4.740 -0.003 0.000 0.190 58 N C 1.928 177.541 175.510 0.171 0.000 1.024 58 N CA 0.883 54.006 53.050 0.122 0.000 0.853 58 N CB -0.241 38.331 38.487 0.142 0.000 1.008 58 N HN 0.129 nan 8.380 nan 0.000 0.424 59 L N 1.364 122.665 121.223 0.130 0.000 2.027 59 L HA 0.040 4.378 4.340 -0.003 0.000 0.206 59 L C 2.301 179.136 176.870 -0.059 0.000 1.074 59 L CA 1.436 56.295 54.840 0.032 0.000 0.745 59 L CB -1.027 41.063 42.059 0.051 0.000 0.898 59 L HN 0.126 nan 8.230 nan 0.000 0.433 60 A N -1.198 121.584 122.820 -0.063 0.000 1.892 60 A HA -0.338 3.981 4.320 -0.003 0.000 0.218 60 A C 2.340 180.006 177.584 0.136 0.000 1.188 60 A CA 2.134 54.137 52.037 -0.056 0.000 0.631 60 A CB -1.381 17.508 19.000 -0.185 0.000 0.822 60 A HN 0.637 nan 8.150 nan 0.000 0.447 61 Y N 0.859 121.172 120.300 0.022 0.000 2.114 61 Y HA -0.260 4.289 4.550 -0.003 0.000 0.282 61 Y C 2.470 178.344 175.900 -0.043 0.000 1.165 61 Y CA 2.352 60.462 58.100 0.016 0.000 1.148 61 Y CB -0.080 38.383 38.460 0.004 0.000 0.972 61 Y HN 0.355 nan 8.280 nan 0.000 0.504 62 E N 0.462 120.674 120.200 0.021 0.000 2.058 62 E HA -0.232 4.116 4.350 -0.003 0.000 0.194 62 E C 2.394 178.873 176.600 -0.201 0.000 0.997 62 E CA 1.756 58.066 56.400 -0.150 0.000 0.801 62 E CB -0.719 28.748 29.700 -0.388 0.000 0.746 62 E HN 0.610 nan 8.360 nan 0.000 0.450 63 I N 0.951 121.423 120.570 -0.164 0.000 2.118 63 I HA -0.309 3.859 4.170 -0.003 0.000 0.241 63 I C 2.514 178.553 176.117 -0.130 0.000 1.070 63 I CA 1.284 62.505 61.300 -0.131 0.000 1.327 63 I CB -0.329 37.635 38.000 -0.061 0.000 1.034 63 I HN 0.044 nan 8.210 nan 0.000 0.405 64 I N 0.486 120.976 120.570 -0.133 0.000 2.315 64 I HA -0.259 3.910 4.170 -0.003 0.000 0.248 64 I C 1.827 177.786 176.117 -0.262 0.000 1.117 64 I CA 1.357 62.530 61.300 -0.212 0.000 1.404 64 I CB -0.361 37.488 38.000 -0.251 0.000 1.071 64 I HN 0.358 nan 8.210 nan 0.000 0.419 65 N N -0.462 118.028 118.700 -0.349 0.000 2.294 65 N HA 0.011 4.749 4.740 -0.003 0.000 0.186 65 N C 1.261 176.646 175.510 -0.208 0.000 1.107 65 N CA 0.477 53.324 53.050 -0.338 0.000 0.884 65 N CB 0.180 38.314 38.487 -0.589 0.000 1.030 65 N HN 0.440 nan 8.380 nan 0.000 0.482 66 N N 0.172 118.759 118.700 -0.187 0.000 2.510 66 N HA -0.043 4.695 4.740 -0.003 0.000 0.186 66 N C 0.381 175.814 175.510 -0.129 0.000 1.051 66 N CA 0.681 53.651 53.050 -0.134 0.000 0.877 66 N CB 0.586 38.994 38.487 -0.132 0.000 1.183 66 N HN -0.109 nan 8.380 nan 0.000 0.443 67 T N 1.316 115.783 114.554 -0.146 0.000 12.246 67 T HA -0.404 3.944 4.350 -0.003 0.000 0.410 67 T C 1.433 176.070 174.700 -0.106 0.000 1.451 67 T CA 2.345 64.368 62.100 -0.128 0.000 2.343 67 T CB -1.124 67.672 68.868 -0.120 0.000 2.798 67 T HN 0.186 nan 8.240 nan 0.000 0.792 68 K N 1.582 121.928 120.400 -0.089 0.000 2.090 68 K HA -0.092 4.226 4.320 -0.003 0.000 0.218 68 K C 0.780 177.341 176.600 -0.065 0.000 1.055 68 K CA 1.888 58.133 56.287 -0.069 0.000 0.941 68 K CB -0.598 31.866 32.500 -0.061 0.000 0.722 68 K HN 0.633 nan 8.250 nan 0.000 0.458 69 I N -0.545 119.982 120.570 -0.070 0.000 2.362 69 I HA 0.306 4.475 4.170 -0.003 0.000 0.289 69 I C 0.165 176.223 176.117 -0.097 0.000 0.994 69 I CA -0.256 61.004 61.300 -0.066 0.000 1.158 69 I CB 1.510 39.483 38.000 -0.044 0.000 1.315 69 I HN 0.390 nan 8.210 nan 0.000 0.451 70 I N 5.457 125.964 120.570 -0.105 0.000 4.676 70 I HA -0.186 3.982 4.170 -0.003 0.000 0.275 70 I C 0.493 176.504 176.117 -0.175 0.000 0.497 70 I CA 0.829 62.035 61.300 -0.156 0.000 1.475 70 I CB -1.092 36.761 38.000 -0.244 0.000 3.482 70 I HN 0.464 nan 8.210 nan 0.000 1.073 71 L N 3.241 124.370 121.223 -0.157 0.000 1.970 71 L HA -0.025 4.313 4.340 -0.003 0.000 0.212 71 L C -0.571 176.228 176.870 -0.118 0.000 1.071 71 L CA 3.154 57.903 54.840 -0.152 0.000 0.751 71 L CB -1.926 40.070 42.059 -0.106 0.000 0.889 71 L HN 0.231 nan 8.230 nan 0.000 0.432 72 P HA -0.188 nan 4.420 nan 0.000 0.218 72 P C 1.990 179.265 177.300 -0.043 0.000 1.148 72 P CA 1.543 64.606 63.100 -0.060 0.000 0.822 72 P CB -0.017 31.653 31.700 -0.050 0.000 0.784 73 I N -0.630 119.911 120.570 -0.047 0.000 2.179 73 I HA -0.218 3.950 4.170 -0.003 0.000 0.242 73 I C 2.618 178.730 176.117 -0.009 0.000 1.088 73 I CA 1.263 62.556 61.300 -0.012 0.000 1.357 73 I CB -0.642 37.358 38.000 -0.000 0.000 1.051 73 I HN -0.160 nan 8.210 nan 0.000 0.409 74 L N 0.128 121.280 121.223 -0.118 0.000 2.083 74 L HA -0.212 4.126 4.340 -0.003 0.000 0.209 74 L C 2.439 179.320 176.870 0.018 0.000 1.083 74 L CA 1.476 56.176 54.840 -0.233 0.000 0.752 74 L CB -0.697 40.896 42.059 -0.777 0.000 0.899 74 L HN 0.295 nan 8.230 nan 0.000 0.433 75 E N 0.212 120.412 120.200 0.000 0.000 2.072 75 E HA -0.150 4.198 4.350 -0.003 0.000 0.191 75 E C 2.264 178.941 176.600 0.128 0.000 0.985 75 E CA 1.022 57.467 56.400 0.075 0.000 0.801 75 E CB -0.297 29.395 29.700 -0.014 0.000 0.750 75 E HN 0.537 nan 8.360 nan 0.000 0.452 76 G N 1.222 110.075 108.800 0.088 0.000 2.440 76 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.218 76 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.218 76 G C 1.688 176.704 174.900 0.194 0.000 1.154 76 G CA 0.937 46.109 45.100 0.121 0.000 0.767 76 G HN 0.348 nan 8.290 nan 0.000 0.552 77 A N 0.383 123.318 122.820 0.192 0.000 1.902 77 A HA 0.055 4.373 4.320 -0.003 0.000 0.217 77 A C 2.355 180.085 177.584 0.243 0.000 1.181 77 A CA 1.733 53.903 52.037 0.223 0.000 0.623 77 A CB -0.451 18.712 19.000 0.271 0.000 0.818 77 A HN 0.463 nan 8.150 nan 0.000 0.443 78 L N -1.775 119.618 121.223 0.284 0.000 2.056 78 L HA -0.117 4.221 4.340 -0.003 0.000 0.207 78 L C 2.252 179.254 176.870 0.221 0.000 1.078 78 L CA 2.200 57.178 54.840 0.230 0.000 0.749 78 L CB -1.026 41.198 42.059 0.274 0.000 0.901 78 L HN 0.489 nan 8.230 nan 0.000 0.433 79 Y N 0.693 121.064 120.300 0.118 0.000 2.128 79 Y HA -0.292 4.256 4.550 -0.002 0.000 0.284 79 Y C 2.290 178.248 175.900 0.097 0.000 1.154 79 Y CA 2.150 60.316 58.100 0.109 0.000 1.149 79 Y CB -0.435 38.087 38.460 0.104 0.000 0.976 79 Y HN 0.338 nan 8.280 nan 0.000 0.505 80 D N -1.303 119.191 120.400 0.156 0.000 2.092 80 D HA -0.237 4.401 4.640 -0.003 0.000 0.193 80 D C 2.093 178.389 176.300 -0.007 0.000 0.994 80 D CA 2.030 56.065 54.000 0.058 0.000 0.828 80 D CB -0.774 40.093 40.800 0.113 0.000 0.963 80 D HN 0.548 nan 8.370 nan 0.000 0.450 81 H N 0.083 119.134 119.070 -0.032 0.000 2.353 81 H HA -0.097 4.457 4.556 -0.003 0.000 0.298 81 H C 2.100 177.354 175.328 -0.124 0.000 1.103 81 H CA 1.620 57.628 56.048 -0.068 0.000 1.293 81 H CB -0.245 29.478 29.762 -0.066 0.000 1.372 81 H HN 0.132 nan 8.280 nan 0.000 0.501 82 I N -0.221 120.298 120.570 -0.084 0.000 2.202 82 I HA -0.239 3.929 4.170 -0.003 0.000 0.242 82 I C 2.209 178.163 176.117 -0.273 0.000 1.091 82 I CA 0.926 62.090 61.300 -0.227 0.000 1.368 82 I CB -0.218 37.563 38.000 -0.365 0.000 1.058 82 I HN 0.280 nan 8.210 nan 0.000 0.410 83 L N 0.217 121.268 121.223 -0.287 0.000 2.265 83 L HA -0.240 4.098 4.340 -0.003 0.000 0.215 83 L C 2.540 179.315 176.870 -0.159 0.000 1.117 83 L CA 1.190 55.901 54.840 -0.215 0.000 0.782 83 L CB -0.475 41.440 42.059 -0.240 0.000 0.914 83 L HN 0.395 nan 8.230 nan 0.000 0.441 84 Q N -0.041 119.646 119.800 -0.189 0.000 2.297 84 Q HA -0.119 4.219 4.340 -0.003 0.000 0.204 84 Q C 2.108 177.991 176.000 -0.195 0.000 0.962 84 Q CA 0.855 56.548 55.803 -0.183 0.000 0.879 84 Q CB 0.232 28.834 28.738 -0.227 0.000 0.947 84 Q HN 0.579 nan 8.270 nan 0.000 0.462 85 L N -1.136 119.952 121.223 -0.225 0.000 2.298 85 L HA 0.210 4.548 4.340 -0.003 0.000 0.209 85 L C 0.687 177.484 176.870 -0.123 0.000 1.084 85 L CA 0.367 55.097 54.840 -0.183 0.000 0.816 85 L CB 0.405 42.343 42.059 -0.202 0.000 0.967 85 L HN 0.051 nan 8.230 nan 0.000 0.460 86 D N -0.208 120.123 120.400 -0.114 0.000 2.445 86 D HA 0.149 4.787 4.640 -0.003 0.000 0.236 86 D C -2.273 174.012 176.300 -0.026 0.000 1.315 86 D CA -1.108 52.857 54.000 -0.059 0.000 0.924 86 D CB 1.786 42.560 40.800 -0.044 0.000 1.447 86 D HN -0.174 nan 8.370 nan 0.000 0.532 87 P HA -0.058 nan 4.420 nan 0.000 0.226 87 P C 1.236 178.553 177.300 0.030 0.000 1.146 87 P CA 0.932 64.026 63.100 -0.010 0.000 0.773 87 P CB 0.234 31.926 31.700 -0.013 0.000 0.772 88 T N -2.342 112.238 114.554 0.043 0.000 2.962 88 T HA -0.197 4.151 4.350 -0.003 0.000 0.270 88 T C 1.486 176.240 174.700 0.090 0.000 1.088 88 T CA 0.808 62.941 62.100 0.055 0.000 1.127 88 T CB -1.000 67.897 68.868 0.048 0.000 0.883 88 T HN 0.104 nan 8.240 nan 0.000 0.493 89 Y N 2.030 122.315 120.300 -0.025 0.000 2.207 89 Y HA -0.045 4.504 4.550 -0.003 0.000 0.287 89 Y C 1.470 177.388 175.900 0.031 0.000 1.156 89 Y CA 0.711 58.806 58.100 -0.008 0.000 1.182 89 Y CB -0.494 37.934 38.460 -0.053 0.000 0.979 89 Y HN 0.151 nan 8.280 nan 0.000 0.521 90 Q N 1.080 120.928 119.800 0.081 0.000 2.414 90 Q HA -0.047 4.291 4.340 -0.003 0.000 0.288 90 Q C 0.252 176.267 176.000 0.024 0.000 1.086 90 Q CA 0.907 56.756 55.803 0.076 0.000 0.943 90 Q CB 0.189 28.971 28.738 0.074 0.000 1.282 90 Q HN 0.424 nan 8.270 nan 0.000 0.438 91 R N 1.649 122.170 120.500 0.034 0.000 3.651 91 R HA -0.240 4.098 4.340 -0.003 0.000 0.292 91 R C -0.798 175.491 176.300 -0.018 0.000 1.161 91 R CA 0.879 56.988 56.100 0.014 0.000 0.787 91 R CB -1.411 28.901 30.300 0.019 0.000 1.249 91 R HN 0.791 nan 8.270 nan 0.000 0.476 92 D N -1.058 119.305 120.400 -0.062 0.000 2.315 92 D HA 0.223 4.861 4.640 -0.003 0.000 0.272 92 D C -0.072 176.146 176.300 -0.137 0.000 1.238 92 D CA 0.490 54.428 54.000 -0.102 0.000 1.160 92 D CB 0.455 41.158 40.800 -0.162 0.000 1.780 92 D HN -0.018 nan 8.370 nan 0.000 0.484 93 I N 1.282 121.709 120.570 -0.239 0.000 2.608 93 I HA 0.174 4.342 4.170 -0.003 0.000 0.295 93 I C 0.552 176.677 176.117 0.013 0.000 1.049 93 I CA -0.262 60.920 61.300 -0.197 0.000 1.063 93 I CB 2.500 40.205 38.000 -0.492 0.000 1.248 93 I HN -0.043 nan 8.210 nan 0.000 0.424 94 E N 3.065 123.264 120.200 -0.002 0.000 2.571 94 E HA 0.342 4.690 4.350 -0.003 0.000 0.222 94 E C -0.342 175.960 176.600 -0.496 0.000 0.904 94 E CA -0.337 55.996 56.400 -0.111 0.000 1.157 94 E CB 0.716 30.388 29.700 -0.047 0.000 1.158 94 E HN 0.395 nan 8.360 nan 0.000 0.540 95 K N 0.366 120.586 120.400 -0.300 0.000 2.443 95 K HA 0.390 4.708 4.320 -0.003 0.000 0.251 95 K C 0.090 176.586 176.600 -0.174 0.000 0.972 95 K CA -0.272 55.793 56.287 -0.370 0.000 0.833 95 K CB 2.782 35.067 32.500 -0.358 0.000 1.317 95 K HN -0.034 nan 8.250 nan 0.000 0.441 96 V N -3.051 116.757 119.914 -0.177 0.000 3.137 96 V HA 0.259 4.378 4.120 -0.003 0.000 0.236 96 V C -0.269 175.860 176.094 0.058 0.000 1.260 96 V CA -0.146 62.186 62.300 0.054 0.000 1.244 96 V CB -0.416 31.573 31.823 0.275 0.000 1.016 96 V HN 0.863 nan 8.190 nan 0.000 0.477 97 H N -0.266 118.852 119.070 0.080 0.000 4.216 97 H HA -0.068 4.486 4.556 -0.003 0.000 0.326 97 H C -0.959 174.418 175.328 0.081 0.000 0.805 97 H CA 0.397 56.478 56.048 0.056 0.000 0.942 97 H CB -1.063 28.727 29.762 0.047 0.000 1.248 97 H HN 0.363 nan 8.280 nan 0.000 0.338 98 V N 6.087 126.101 119.914 0.166 0.000 2.350 98 V HA 0.279 4.397 4.120 -0.003 0.000 0.276 98 V C 0.880 177.033 176.094 0.099 0.000 1.028 98 V CA -0.318 62.064 62.300 0.136 0.000 0.860 98 V CB 1.290 33.142 31.823 0.049 0.000 0.990 98 V HN 0.416 nan 8.190 nan 0.000 0.453 99 R N 5.068 125.635 120.500 0.111 0.000 2.239 99 R HA 0.480 4.818 4.340 -0.003 0.000 0.332 99 R C -1.009 175.335 176.300 0.073 0.000 0.988 99 R CA -0.731 55.412 56.100 0.072 0.000 0.859 99 R CB 1.412 31.749 30.300 0.062 0.000 1.148 99 R HN 0.495 nan 8.270 nan 0.000 0.482 100 I N 2.999 123.598 120.570 0.048 0.000 2.529 100 I HA 0.098 4.267 4.170 -0.003 0.000 0.284 100 I C 0.250 176.403 176.117 0.060 0.000 1.082 100 I CA 0.025 61.367 61.300 0.069 0.000 1.406 100 I CB 1.235 39.270 38.000 0.059 0.000 1.405 100 I HN 0.193 nan 8.210 nan 0.000 0.548 101 V N 4.215 124.187 119.914 0.096 0.000 3.040 101 V HA 0.731 4.849 4.120 -0.003 0.000 0.312 101 V C 0.522 176.671 176.094 0.092 0.000 1.115 101 V CA -0.451 61.891 62.300 0.070 0.000 0.998 101 V CB 1.688 33.555 31.823 0.073 0.000 1.042 101 V HN 0.929 nan 8.190 nan 0.000 0.433 102 G N 2.937 111.762 108.800 0.042 0.000 2.256 102 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.272 102 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.272 102 G C -0.157 174.748 174.900 0.009 0.000 1.076 102 G CA 0.405 45.534 45.100 0.048 0.000 0.882 102 G HN 1.131 nan 8.290 nan 0.000 0.497 103 I N -2.713 117.779 120.570 -0.131 0.000 2.662 103 I HA 0.586 4.754 4.170 -0.003 0.000 0.291 103 I C -0.543 175.415 176.117 -0.265 0.000 1.046 103 I CA -2.552 58.508 61.300 -0.400 0.000 1.361 103 I CB 0.936 38.622 38.000 -0.522 0.000 1.429 103 I HN -0.105 nan 8.210 nan 0.000 0.558 104 P HA -0.106 nan 4.420 nan 0.000 0.222 104 P C 0.680 177.900 177.300 -0.134 0.000 1.147 104 P CA 0.945 63.957 63.100 -0.145 0.000 0.790 104 P CB -0.024 31.608 31.700 -0.115 0.000 0.780 105 R N 0.786 121.176 120.500 -0.184 0.000 4.576 105 R HA 0.140 4.478 4.340 -0.003 0.000 0.185 105 R C -0.849 175.385 176.300 -0.109 0.000 1.837 105 R CA -0.096 55.918 56.100 -0.144 0.000 1.520 105 R CB -1.528 28.664 30.300 -0.179 0.000 1.403 105 R HN -0.087 nan 8.270 nan 0.000 0.831 106 V N 5.009 124.874 119.914 -0.082 0.000 2.368 106 V HA 0.257 4.375 4.120 -0.003 0.000 0.266 106 V C 0.376 176.440 176.094 -0.051 0.000 1.045 106 V CA -0.360 61.903 62.300 -0.062 0.000 0.899 106 V CB 0.836 32.631 31.823 -0.047 0.000 1.006 106 V HN 0.406 nan 8.190 nan 0.000 0.470 107 I N 4.449 124.988 120.570 -0.050 0.000 2.404 107 I HA 0.421 4.589 4.170 -0.003 0.000 0.293 107 I C 0.401 176.498 176.117 -0.033 0.000 0.992 107 I CA -0.705 60.571 61.300 -0.041 0.000 1.149 107 I CB 1.764 39.737 38.000 -0.045 0.000 1.315 107 I HN 0.544 nan 8.210 nan 0.000 0.446 108 E N 4.296 124.481 120.200 -0.026 0.000 2.392 108 E HA 0.019 4.367 4.350 -0.003 0.000 0.264 108 E C 0.883 177.471 176.600 -0.020 0.000 1.024 108 E CA -0.139 56.248 56.400 -0.021 0.000 0.903 108 E CB 1.615 31.305 29.700 -0.016 0.000 0.963 108 E HN 0.552 nan 8.360 nan 0.000 0.432 109 L N 3.923 125.136 121.223 -0.017 0.000 2.079 109 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 109 L C 2.493 179.357 176.870 -0.010 0.000 1.081 109 L CA 1.580 56.412 54.840 -0.015 0.000 0.752 109 L CB -0.083 41.969 42.059 -0.011 0.000 0.896 109 L HN 0.509 nan 8.230 nan 0.000 0.433 110 R N -0.434 120.061 120.500 -0.009 0.000 2.189 110 R HA -0.114 4.225 4.340 -0.003 0.000 0.223 110 R C 1.469 177.765 176.300 -0.007 0.000 1.092 110 R CA 0.898 56.995 56.100 -0.005 0.000 0.989 110 R CB 0.129 30.426 30.300 -0.005 0.000 0.876 110 R HN 0.226 nan 8.270 nan 0.000 0.457 111 K N 0.334 120.728 120.400 -0.011 0.000 2.374 111 K HA 0.141 4.459 4.320 -0.003 0.000 0.196 111 K C 0.289 176.880 176.600 -0.015 0.000 1.023 111 K CA 0.013 56.293 56.287 -0.012 0.000 1.103 111 K CB 0.330 32.821 32.500 -0.015 0.000 0.848 111 K HN 0.218 nan 8.250 nan 0.000 0.528 112 I N 3.061 123.621 120.570 -0.016 0.000 2.752 112 I HA -0.127 4.041 4.170 -0.003 0.000 0.289 112 I C 0.674 176.783 176.117 -0.014 0.000 1.197 112 I CA 0.692 61.980 61.300 -0.020 0.000 1.432 112 I CB 0.208 38.196 38.000 -0.020 0.000 1.359 112 I HN -0.102 nan 8.210 nan 0.000 0.571 113 R N 3.292 123.781 120.500 -0.018 0.000 2.855 113 R HA 0.269 4.607 4.340 -0.003 0.000 0.266 113 R C 0.872 177.161 176.300 -0.019 0.000 1.034 113 R CA -0.752 55.340 56.100 -0.013 0.000 0.944 113 R CB 1.024 31.317 30.300 -0.012 0.000 1.219 113 R HN 0.582 nan 8.270 nan 0.000 0.474 114 S N 0.342 116.034 115.700 -0.014 0.000 2.399 114 S HA -0.235 4.233 4.470 -0.003 0.000 0.235 114 S C 1.627 176.210 174.600 -0.029 0.000 1.063 114 S CA 2.801 60.990 58.200 -0.018 0.000 1.070 114 S CB -0.348 62.844 63.200 -0.012 0.000 0.904 114 S HN 0.766 nan 8.310 nan 0.000 0.456 115 T N -1.827 112.710 114.554 -0.028 0.000 3.113 115 T HA 0.049 4.397 4.350 -0.003 0.000 0.263 115 T C 0.901 175.574 174.700 -0.045 0.000 1.143 115 T CA 1.051 63.131 62.100 -0.034 0.000 1.090 115 T CB -0.267 68.584 68.868 -0.028 0.000 0.922 115 T HN 0.355 nan 8.240 nan 0.000 0.521 116 D N 0.389 120.760 120.400 -0.048 0.000 2.360 116 D HA 0.246 4.884 4.640 -0.003 0.000 0.210 116 D C 0.210 176.467 176.300 -0.073 0.000 1.047 116 D CA -0.147 53.817 54.000 -0.061 0.000 0.854 116 D CB 0.087 40.853 40.800 -0.057 0.000 0.936 116 D HN 0.402 nan 8.370 nan 0.000 0.514 117 I N 0.406 120.935 120.570 -0.068 0.000 2.556 117 I HA 0.197 4.365 4.170 -0.003 0.000 0.284 117 I C 1.671 177.735 176.117 -0.088 0.000 1.114 117 I CA 0.813 62.064 61.300 -0.083 0.000 1.418 117 I CB 0.892 38.848 38.000 -0.073 0.000 1.394 117 I HN 0.216 nan 8.210 nan 0.000 0.552 118 G N 4.297 113.035 108.800 -0.104 0.000 2.199 118 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.254 118 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.254 118 G C 0.466 175.303 174.900 -0.105 0.000 0.982 118 G CA -0.205 44.835 45.100 -0.099 0.000 0.632 118 G HN 0.509 nan 8.290 nan 0.000 0.529 119 K N -0.372 119.963 120.400 -0.109 0.000 2.095 119 K HA 0.680 4.998 4.320 -0.003 0.000 0.252 119 K C -0.190 176.333 176.600 -0.128 0.000 0.977 119 K CA -1.039 55.175 56.287 -0.122 0.000 0.900 119 K CB 1.747 34.176 32.500 -0.119 0.000 1.060 119 K HN 0.129 nan 8.250 nan 0.000 0.449 120 L N 4.741 125.878 121.223 -0.143 0.000 2.315 120 L HA 0.353 4.691 4.340 -0.003 0.000 0.283 120 L C -0.734 176.046 176.870 -0.149 0.000 1.089 120 L CA 0.271 55.027 54.840 -0.141 0.000 0.833 120 L CB -0.211 41.760 42.059 -0.145 0.000 1.170 120 L HN 0.542 nan 8.230 nan 0.000 0.442 121 I N 0.737 121.230 120.570 -0.128 0.000 3.145 121 I HA 0.720 4.889 4.170 -0.003 0.000 0.313 121 I C -0.454 175.599 176.117 -0.107 0.000 1.122 121 I CA -0.554 60.673 61.300 -0.122 0.000 0.987 121 I CB 2.402 40.340 38.000 -0.103 0.000 1.236 121 I HN 0.348 nan 8.210 nan 0.000 0.453 122 T N 3.446 117.941 114.554 -0.098 0.000 2.856 122 T HA 0.702 5.050 4.350 -0.003 0.000 0.283 122 T C -0.536 174.127 174.700 -0.062 0.000 1.008 122 T CA -0.292 61.761 62.100 -0.078 0.000 0.997 122 T CB 1.288 70.109 68.868 -0.077 0.000 0.992 122 T HN 0.411 nan 8.240 nan 0.000 0.454 123 I N 2.132 122.672 120.570 -0.051 0.000 2.608 123 I HA 0.404 4.572 4.170 -0.003 0.000 0.295 123 I C -0.764 175.333 176.117 -0.033 0.000 1.049 123 I CA -0.847 60.429 61.300 -0.040 0.000 1.063 123 I CB 2.184 40.161 38.000 -0.038 0.000 1.248 123 I HN 0.430 nan 8.210 nan 0.000 0.424 124 D N 3.799 124.182 120.400 -0.027 0.000 2.308 124 D HA 0.720 5.358 4.640 -0.003 0.000 0.242 124 D C -0.318 175.971 176.300 -0.019 0.000 1.059 124 D CA 0.126 54.113 54.000 -0.022 0.000 0.830 124 D CB 2.032 42.820 40.800 -0.019 0.000 1.161 124 D HN 0.767 nan 8.370 nan 0.000 0.494 125 G N 1.552 110.341 108.800 -0.017 0.000 2.619 125 G HA2 0.495 4.453 3.960 -0.003 0.000 0.305 125 G HA3 0.495 4.453 3.960 -0.003 0.000 0.305 125 G C -1.614 173.277 174.900 -0.014 0.000 1.330 125 G CA -0.558 44.533 45.100 -0.015 0.000 0.789 125 G HN 0.359 nan 8.290 nan 0.000 0.487 126 I N 0.326 120.888 120.570 -0.013 0.000 2.378 126 I HA 0.409 4.578 4.170 -0.003 0.000 0.291 126 I C -0.177 175.931 176.117 -0.015 0.000 0.992 126 I CA -0.553 60.739 61.300 -0.013 0.000 1.154 126 I CB 1.784 39.778 38.000 -0.010 0.000 1.315 126 I HN 0.410 nan 8.210 nan 0.000 0.448 127 L N 7.821 129.033 121.223 -0.018 0.000 2.369 127 L HA 0.218 4.556 4.340 -0.003 0.000 0.279 127 L C 0.900 177.759 176.870 -0.018 0.000 1.108 127 L CA 0.256 55.083 54.840 -0.022 0.000 0.852 127 L CB 0.718 42.762 42.059 -0.026 0.000 1.169 127 L HN 0.618 nan 8.230 nan 0.000 0.452 128 V N 0.978 120.881 119.914 -0.017 0.000 3.645 128 V HA 0.423 4.541 4.120 -0.003 0.000 0.275 128 V C 0.463 176.549 176.094 -0.014 0.000 1.356 128 V CA -0.053 62.239 62.300 -0.013 0.000 1.051 128 V CB -0.354 31.463 31.823 -0.009 0.000 0.828 128 V HN 0.728 nan 8.190 nan 0.000 0.441 129 K N 0.858 121.247 120.400 -0.019 0.000 2.557 129 K HA 0.663 4.981 4.320 -0.003 0.000 0.257 129 K C -1.831 174.750 176.600 -0.031 0.000 0.933 129 K CA -0.325 55.950 56.287 -0.019 0.000 0.820 129 K CB 3.017 35.509 32.500 -0.014 0.000 1.330 129 K HN 0.247 nan 8.250 nan 0.000 0.432 130 V N -0.786 119.111 119.914 -0.029 0.000 2.808 130 V HA 0.559 4.677 4.120 -0.003 0.000 0.308 130 V C 0.029 176.107 176.094 -0.026 0.000 1.099 130 V CA -0.905 61.368 62.300 -0.045 0.000 0.920 130 V CB 1.130 32.922 31.823 -0.050 0.000 1.014 130 V HN 0.898 nan 8.190 nan 0.000 0.425 131 T N 1.879 116.414 114.554 -0.031 0.000 2.766 131 T HA 0.594 4.942 4.350 -0.003 0.000 0.295 131 T C -2.217 172.498 174.700 0.024 0.000 1.024 131 T CA -1.151 60.960 62.100 0.018 0.000 1.018 131 T CB 0.785 69.695 68.868 0.070 0.000 1.002 131 T HN 0.682 nan 8.240 nan 0.000 0.532 132 P HA 0.240 nan 4.420 nan 0.000 0.271 132 P C -0.541 176.812 177.300 0.088 0.000 1.244 132 P CA -0.668 62.465 63.100 0.055 0.000 0.793 132 P CB 0.198 31.934 31.700 0.059 0.000 0.984 133 V N 1.549 121.511 119.914 0.079 0.000 2.572 133 V HA 0.108 4.227 4.120 -0.003 0.000 0.291 133 V C 0.729 176.916 176.094 0.155 0.000 1.039 133 V CA 0.657 63.024 62.300 0.112 0.000 1.055 133 V CB -0.285 31.583 31.823 0.074 0.000 0.969 133 V HN 0.483 nan 8.190 nan 0.000 0.482 134 K N 2.813 123.367 120.400 0.256 0.000 2.279 134 K HA 0.664 4.983 4.320 -0.003 0.000 0.238 134 K C -0.988 175.725 176.600 0.189 0.000 1.084 134 K CA -0.995 55.418 56.287 0.211 0.000 0.885 134 K CB 1.516 34.163 32.500 0.245 0.000 1.319 134 K HN 0.533 nan 8.250 nan 0.000 0.494 135 E N 1.659 121.902 120.200 0.072 0.000 2.210 135 E HA 0.245 4.593 4.350 -0.003 0.000 0.266 135 E C -1.151 175.428 176.600 -0.035 0.000 0.883 135 E CA -0.592 55.846 56.400 0.063 0.000 0.761 135 E CB 2.243 31.970 29.700 0.045 0.000 1.156 135 E HN 0.368 nan 8.360 nan 0.000 0.412 136 R N 3.155 123.664 120.500 0.015 0.000 2.407 136 R HA 0.439 4.778 4.340 -0.003 0.000 0.303 136 R C -0.137 176.203 176.300 0.067 0.000 0.981 136 R CA -0.579 55.490 56.100 -0.052 0.000 0.905 136 R CB 0.745 31.006 30.300 -0.064 0.000 1.099 136 R HN 0.507 nan 8.270 nan 0.000 0.459 137 I N 5.938 126.520 120.570 0.020 0.000 2.533 137 I HA -0.010 4.158 4.170 -0.003 0.000 0.284 137 I C 0.471 176.673 176.117 0.143 0.000 1.109 137 I CA 0.165 61.490 61.300 0.042 0.000 1.412 137 I CB 0.643 38.629 38.000 -0.023 0.000 1.396 137 I HN 0.804 nan 8.210 nan 0.000 0.543 138 Y N 4.327 124.623 120.300 -0.007 0.000 2.430 138 Y HA 0.471 5.019 4.550 -0.004 0.000 0.248 138 Y C 0.374 176.268 175.900 -0.010 0.000 1.108 138 Y CA -0.648 57.453 58.100 0.002 0.000 1.264 138 Y CB 0.403 38.872 38.460 0.014 0.000 1.172 138 Y HN 0.381 nan 8.280 nan 0.000 0.520 139 K N 1.455 121.655 120.400 -0.334 0.000 2.565 139 K HA 0.704 5.022 4.320 -0.003 0.000 0.251 139 K C -1.344 175.112 176.600 -0.240 0.000 0.956 139 K CA -0.594 55.534 56.287 -0.265 0.000 0.809 139 K CB 1.829 34.113 32.500 -0.359 0.000 1.267 139 K HN 0.237 nan 8.250 nan 0.000 0.438 140 A N 1.948 124.668 122.820 -0.167 0.000 2.264 140 A HA 0.683 5.001 4.320 -0.003 0.000 0.304 140 A C -0.713 176.670 177.584 -0.335 0.000 1.100 140 A CA -0.420 51.432 52.037 -0.308 0.000 0.839 140 A CB 1.157 19.868 19.000 -0.481 0.000 1.121 140 A HN 0.602 nan 8.150 nan 0.000 0.496 141 T N 1.050 115.335 114.554 -0.448 0.000 2.809 141 T HA 0.542 4.890 4.350 -0.003 0.000 0.284 141 T C -1.159 173.177 174.700 -0.606 0.000 0.992 141 T CA 0.182 62.034 62.100 -0.413 0.000 0.957 141 T CB 0.267 68.994 68.868 -0.235 0.000 0.942 141 T HN 0.419 nan 8.240 nan 0.000 0.439 142 Y N 1.427 121.409 120.300 -0.531 0.000 2.534 142 Y HA 0.610 5.158 4.550 -0.003 0.000 0.329 142 Y C 0.574 176.208 175.900 -0.444 0.000 1.154 142 Y CA -1.056 56.750 58.100 -0.490 0.000 1.192 142 Y CB 1.555 39.667 38.460 -0.580 0.000 1.275 142 Y HN 0.332 nan 8.280 nan 0.000 0.491 143 K N 1.348 121.822 120.400 0.124 0.000 2.463 143 K HA 0.168 4.486 4.320 -0.003 0.000 0.255 143 K C -1.400 175.397 176.600 0.328 0.000 0.942 143 K CA -0.608 55.793 56.287 0.191 0.000 0.814 143 K CB 0.828 33.390 32.500 0.104 0.000 1.122 143 K HN 0.873 nan 8.250 nan 0.000 0.425 144 H N 5.627 124.869 119.070 0.287 0.000 3.089 144 H HA 0.108 4.662 4.556 -0.004 0.000 0.262 144 H C -0.445 174.838 175.328 -0.075 0.000 1.160 144 H CA -0.724 55.324 56.048 0.000 0.000 1.482 144 H CB 0.269 30.094 29.762 0.106 0.000 1.511 144 H HN 0.396 nan 8.280 nan 0.000 0.483 145 I N 6.647 127.144 120.570 -0.121 0.000 2.389 145 I HA 0.007 4.175 4.170 -0.003 0.000 0.295 145 I C 0.056 175.992 176.117 -0.302 0.000 1.117 145 I CA 0.685 61.883 61.300 -0.170 0.000 1.317 145 I CB -0.396 37.551 38.000 -0.088 0.000 1.431 145 I HN 0.614 nan 8.210 nan 0.000 0.521 146 H N 8.632 127.403 119.070 -0.499 0.000 3.137 146 H HA 0.195 4.749 4.556 -0.004 0.000 0.336 146 H C -2.501 172.651 175.328 -0.293 0.000 1.055 146 H CA -1.263 54.500 56.048 -0.474 0.000 1.349 146 H CB 2.584 31.848 29.762 -0.831 0.000 1.939 146 H HN 0.179 nan 8.280 nan 0.000 0.487 147 P HA -0.148 nan 4.420 nan 0.000 0.217 147 P C 0.486 177.767 177.300 -0.031 0.000 1.148 147 P CA 1.274 64.248 63.100 -0.210 0.000 0.834 147 P CB 0.494 32.029 31.700 -0.277 0.000 0.783 148 D N -2.265 118.256 120.400 0.201 0.000 2.350 148 D HA 0.003 4.641 4.640 -0.003 0.000 0.213 148 D C 1.726 178.109 176.300 0.138 0.000 1.031 148 D CA 0.255 54.386 54.000 0.219 0.000 0.861 148 D CB -0.333 40.644 40.800 0.296 0.000 0.926 148 D HN 0.195 nan 8.370 nan 0.000 0.520 149 C N -1.010 118.357 119.300 0.113 0.000 3.030 149 C HA 0.270 4.728 4.460 -0.003 0.000 0.232 149 C C 0.877 175.898 174.990 0.052 0.000 2.248 149 C CA 0.180 59.234 59.018 0.059 0.000 1.528 149 C CB -0.301 27.501 27.740 0.103 0.000 1.255 149 C HN 0.235 nan 8.230 nan 0.000 0.775 150 M N 1.102 120.705 119.600 0.005 0.000 2.751 150 M HA -0.150 4.328 4.480 -0.003 0.000 0.199 150 M C -0.387 175.975 176.300 0.103 0.000 0.550 150 M CA 0.773 56.092 55.300 0.032 0.000 0.640 150 M CB -1.651 30.956 32.600 0.011 0.000 2.351 150 M HN 0.689 nan 8.290 nan 0.000 0.613 151 Q N -0.162 119.750 119.800 0.186 0.000 2.241 151 Q HA 0.590 4.928 4.340 -0.003 0.000 0.262 151 Q C -0.246 175.942 176.000 0.313 0.000 1.014 151 Q CA -0.864 55.071 55.803 0.220 0.000 0.885 151 Q CB 1.518 30.389 28.738 0.221 0.000 1.311 151 Q HN 0.441 nan 8.270 nan 0.000 0.461 152 E N 0.874 121.223 120.200 0.247 0.000 2.227 152 E HA 0.612 4.960 4.350 -0.003 0.000 0.268 152 E C -1.063 175.729 176.600 0.320 0.000 0.990 152 E CA -0.521 55.986 56.400 0.178 0.000 0.856 152 E CB 1.193 30.929 29.700 0.060 0.000 1.159 152 E HN 0.392 nan 8.360 nan 0.000 0.401 153 F N -2.154 117.888 119.950 0.152 0.000 2.665 153 F HA 0.377 4.901 4.527 -0.004 0.000 0.308 153 F C -0.603 175.288 175.800 0.152 0.000 1.112 153 F CA -1.271 56.818 58.000 0.148 0.000 0.972 153 F CB 0.773 39.886 39.000 0.188 0.000 1.295 153 F HN 0.167 nan 8.300 nan 0.000 0.440 154 E N 2.629 122.965 120.200 0.226 0.000 2.392 154 E HA -0.060 4.288 4.350 -0.003 0.000 0.264 154 E C -0.325 176.480 176.600 0.342 0.000 1.024 154 E CA -0.298 56.178 56.400 0.128 0.000 0.903 154 E CB 1.509 31.245 29.700 0.059 0.000 0.963 154 E HN 0.815 nan 8.360 nan 0.000 0.432 155 W N 4.231 125.551 121.300 0.032 0.000 2.283 155 W HA 0.031 4.691 4.660 -0.001 0.000 0.292 155 W C -1.547 175.042 176.519 0.117 0.000 0.960 155 W CA -0.123 57.326 57.345 0.175 0.000 1.255 155 W CB -0.670 28.964 29.460 0.289 0.000 1.252 155 W HN 0.322 nan 8.180 nan 0.000 0.479 156 P HA -0.031 nan 4.420 nan 0.000 0.259 156 P C -1.306 175.672 177.300 -0.537 0.000 1.211 156 P CA 1.085 63.601 63.100 -0.974 0.000 0.810 156 P CB -0.217 31.204 31.700 -0.464 0.000 0.815 157 E N 3.184 123.023 120.200 -0.601 0.000 2.265 157 E HA 0.016 4.365 4.350 -0.003 0.000 0.272 157 E C 0.094 176.568 176.600 -0.210 0.000 1.067 157 E CA -0.267 55.958 56.400 -0.292 0.000 0.900 157 E CB -0.175 29.378 29.700 -0.245 0.000 1.017 157 E HN 0.365 nan 8.360 nan 0.000 0.431 158 D N 2.117 122.440 120.400 -0.129 0.000 2.981 158 D HA -0.186 4.452 4.640 -0.003 0.000 0.223 158 D C -0.397 175.851 176.300 -0.087 0.000 1.151 158 D CA 1.444 55.393 54.000 -0.086 0.000 0.827 158 D CB -0.808 39.949 40.800 -0.072 0.000 1.101 158 D HN 0.642 nan 8.370 nan 0.000 0.426 159 E N -0.580 119.556 120.200 -0.106 0.000 2.388 159 E HA 0.273 4.621 4.350 -0.003 0.000 0.280 159 E C -1.164 175.392 176.600 -0.073 0.000 1.019 159 E CA -0.585 55.761 56.400 -0.090 0.000 0.806 159 E CB 1.700 31.321 29.700 -0.132 0.000 1.246 159 E HN 0.009 nan 8.360 nan 0.000 0.443 160 E N 2.460 122.649 120.200 -0.018 0.000 2.318 160 E HA 0.221 4.569 4.350 -0.003 0.000 0.265 160 E C -0.263 176.350 176.600 0.021 0.000 1.069 160 E CA -0.556 55.866 56.400 0.037 0.000 0.893 160 E CB 0.930 30.678 29.700 0.080 0.000 1.076 160 E HN 0.433 nan 8.360 nan 0.000 0.414 161 M N 3.881 123.516 119.600 0.058 0.000 2.219 161 M HA 0.156 4.634 4.480 -0.003 0.000 0.353 161 M C -2.013 174.337 176.300 0.084 0.000 1.304 161 M CA -1.390 53.955 55.300 0.075 0.000 1.115 161 M CB 0.467 33.126 32.600 0.098 0.000 1.664 161 M HN 0.277 nan 8.290 nan 0.000 0.459 162 P HA 0.059 nan 4.420 nan 0.000 0.272 162 P C 0.338 177.686 177.300 0.080 0.000 1.230 162 P CA -0.154 62.994 63.100 0.080 0.000 0.788 162 P CB 0.461 32.207 31.700 0.077 0.000 0.949 163 E N 0.323 120.573 120.200 0.083 0.000 2.208 163 E HA -0.184 4.164 4.350 -0.003 0.000 0.202 163 E C 1.317 177.937 176.600 0.032 0.000 1.014 163 E CA 1.598 58.035 56.400 0.062 0.000 0.819 163 E CB -0.005 29.742 29.700 0.078 0.000 0.735 163 E HN 0.160 nan 8.360 nan 0.000 0.469 164 V N 0.465 120.410 119.914 0.053 0.000 2.788 164 V HA -0.052 4.066 4.120 -0.003 0.000 0.251 164 V C 0.819 176.942 176.094 0.047 0.000 1.068 164 V CA 0.778 63.106 62.300 0.046 0.000 1.090 164 V CB -0.528 31.332 31.823 0.062 0.000 0.710 164 V HN 0.472 nan 8.190 nan 0.000 0.467 165 L N 1.752 123.019 121.223 0.073 0.000 2.456 165 L HA -0.137 4.201 4.340 -0.003 0.000 0.574 165 L C -0.352 176.587 176.870 0.115 0.000 1.000 165 L CA 0.675 55.575 54.840 0.099 0.000 1.269 165 L CB -0.615 41.483 42.059 0.064 0.000 1.865 165 L HN 0.763 nan 8.230 nan 0.000 0.941 166 E N 4.834 125.144 120.200 0.183 0.000 2.392 166 E HA 0.877 5.225 4.350 -0.003 0.000 0.269 166 E C -0.750 175.899 176.600 0.081 0.000 0.924 166 E CA -0.965 55.521 56.400 0.143 0.000 0.784 166 E CB 2.090 31.906 29.700 0.192 0.000 1.292 166 E HN 0.616 nan 8.360 nan 0.000 0.447 167 M N -0.972 118.482 119.600 -0.243 0.000 2.593 167 M HA 0.594 5.072 4.480 -0.003 0.000 0.290 167 M C -2.820 172.871 176.300 -1.014 0.000 1.244 167 M CA -2.191 52.601 55.300 -0.847 0.000 0.857 167 M CB 2.032 34.035 32.600 -0.996 0.000 1.738 167 M HN 0.217 nan 8.290 nan 0.000 0.461 168 P HA 0.265 nan 4.420 nan 0.000 0.274 168 P C -0.381 176.432 177.300 -0.811 0.000 1.237 168 P CA -0.231 62.030 63.100 -1.397 0.000 0.793 168 P CB 0.970 31.582 31.700 -1.813 0.000 0.977 169 T N 0.668 114.972 114.554 -0.417 0.000 2.852 169 T HA 0.107 4.456 4.350 -0.003 0.000 0.256 169 T C 0.941 175.559 174.700 -0.135 0.000 1.038 169 T CA 1.037 63.021 62.100 -0.193 0.000 1.141 169 T CB -0.273 68.539 68.868 -0.093 0.000 0.869 169 T HN 0.324 nan 8.240 nan 0.000 0.439 170 I N 1.018 121.476 120.570 -0.186 0.000 2.377 170 I HA 0.321 4.489 4.170 -0.003 0.000 0.293 170 I C 0.137 176.110 176.117 -0.241 0.000 0.987 170 I CA -0.977 60.245 61.300 -0.129 0.000 1.185 170 I CB 1.020 38.970 38.000 -0.084 0.000 1.341 170 I HN 0.148 nan 8.210 nan 0.000 0.455 171 C N 9.126 128.326 119.300 -0.167 0.000 2.651 171 C HA 0.245 4.703 4.460 -0.003 0.000 0.410 171 C C -0.729 174.047 174.990 -0.356 0.000 1.372 171 C CA -0.936 57.899 59.018 -0.305 0.000 1.707 171 C CB -0.081 27.487 27.740 -0.286 0.000 2.501 171 C HN 0.723 nan 8.230 nan 0.000 0.598 172 P HA 0.009 nan 4.420 nan 0.000 0.245 172 P C 0.925 178.101 177.300 -0.206 0.000 1.212 172 P CA 1.027 63.949 63.100 -0.296 0.000 0.774 172 P CB 0.046 31.604 31.700 -0.236 0.000 0.999 173 K N -0.159 120.109 120.400 -0.221 0.000 2.168 173 K HA 0.039 4.357 4.320 -0.003 0.000 0.201 173 K C 2.038 178.632 176.600 -0.010 0.000 1.049 173 K CA 1.389 57.648 56.287 -0.047 0.000 0.974 173 K CB -0.604 31.933 32.500 0.061 0.000 0.792 173 K HN 0.312 nan 8.250 nan 0.000 0.463 174 C N -2.120 117.172 119.300 -0.014 0.000 3.097 174 C HA 0.492 4.950 4.460 -0.003 0.000 0.335 174 C C 1.548 176.516 174.990 -0.038 0.000 1.283 174 C CA 0.405 59.421 59.018 -0.003 0.000 1.778 174 C CB 0.221 27.983 27.740 0.038 0.000 2.365 174 C HN 0.567 nan 8.230 nan 0.000 0.627 175 G N 1.361 110.118 108.800 -0.072 0.000 2.176 175 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.253 175 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.253 175 G C -0.129 174.730 174.900 -0.069 0.000 0.979 175 G CA 0.418 45.477 45.100 -0.069 0.000 0.641 175 G HN 0.698 nan 8.290 nan 0.000 0.530 176 K N 1.106 121.457 120.400 -0.082 0.000 2.123 176 K HA 0.568 4.886 4.320 -0.003 0.000 0.248 176 K C -2.440 174.101 176.600 -0.098 0.000 0.969 176 K CA -1.783 54.457 56.287 -0.078 0.000 0.882 176 K CB 2.420 34.856 32.500 -0.107 0.000 1.080 176 K HN 0.127 nan 8.250 nan 0.000 0.441 177 P HA 0.343 nan 4.420 nan 0.000 0.279 177 P C -0.141 177.166 177.300 0.011 0.000 1.276 177 P CA -0.060 63.041 63.100 0.002 0.000 0.801 177 P CB 1.357 33.070 31.700 0.021 0.000 1.127 178 G N -0.467 108.330 108.800 -0.005 0.000 2.403 178 G HA2 0.052 4.011 3.960 -0.003 0.000 0.223 178 G HA3 0.052 4.011 3.960 -0.003 0.000 0.223 178 G C -1.496 173.278 174.900 -0.210 0.000 1.287 178 G CA -0.575 44.505 45.100 -0.034 0.000 0.982 178 G HN 0.488 nan 8.290 nan 0.000 0.471 179 Q N 0.032 119.697 119.800 -0.225 0.000 2.261 179 Q HA 0.630 4.969 4.340 -0.003 0.000 0.252 179 Q C -1.324 174.433 176.000 -0.405 0.000 0.915 179 Q CA 0.232 55.918 55.803 -0.194 0.000 0.915 179 Q CB 1.424 30.101 28.738 -0.101 0.000 1.204 179 Q HN 0.337 nan 8.270 nan 0.000 0.421 180 F N 0.884 120.841 119.950 0.013 0.000 2.529 180 F HA 0.447 4.970 4.527 -0.006 0.000 0.320 180 F C 0.369 176.177 175.800 0.013 0.000 1.118 180 F CA -0.836 57.159 58.000 -0.009 0.000 0.915 180 F CB 2.029 40.875 39.000 -0.257 0.000 1.161 180 F HN 0.323 nan 8.300 nan 0.000 0.445 181 R N 3.322 123.981 120.500 0.266 0.000 2.562 181 R HA 0.681 5.019 4.340 -0.003 0.000 0.298 181 R C -1.474 174.994 176.300 0.279 0.000 0.961 181 R CA -0.956 55.270 56.100 0.211 0.000 0.881 181 R CB 1.540 31.901 30.300 0.103 0.000 1.159 181 R HN 0.747 nan 8.270 nan 0.000 0.450 182 L N 4.618 125.976 121.223 0.225 0.000 2.397 182 L HA 0.339 4.677 4.340 -0.003 0.000 0.271 182 L C -0.968 175.868 176.870 -0.056 0.000 1.148 182 L CA 0.215 55.063 54.840 0.014 0.000 0.825 182 L CB 0.830 42.876 42.059 -0.021 0.000 1.117 182 L HN 0.658 nan 8.230 nan 0.000 0.456 183 I N 7.985 128.466 120.570 -0.149 0.000 2.371 183 I HA 0.374 4.542 4.170 -0.003 0.000 0.282 183 I C -1.671 174.372 176.117 -0.123 0.000 1.031 183 I CA -1.676 59.560 61.300 -0.105 0.000 1.180 183 I CB 1.408 39.351 38.000 -0.096 0.000 1.336 183 I HN 0.573 nan 8.210 nan 0.000 0.467 184 P HA -0.093 nan 4.420 nan 0.000 0.216 184 P C 1.005 178.263 177.300 -0.071 0.000 1.153 184 P CA 1.199 64.250 63.100 -0.081 0.000 0.844 184 P CB 0.283 31.951 31.700 -0.053 0.000 0.787 185 E N 0.110 120.277 120.200 -0.054 0.000 2.267 185 E HA -0.151 4.197 4.350 -0.003 0.000 0.197 185 E C 1.577 178.144 176.600 -0.054 0.000 0.998 185 E CA 1.171 57.545 56.400 -0.043 0.000 0.830 185 E CB -0.622 29.060 29.700 -0.030 0.000 0.751 185 E HN 0.324 nan 8.360 nan 0.000 0.491 186 K N -0.354 120.000 120.400 -0.076 0.000 2.358 186 K HA 0.157 4.476 4.320 -0.003 0.000 0.200 186 K C -0.204 176.321 176.600 -0.125 0.000 1.030 186 K CA 0.040 56.274 56.287 -0.087 0.000 1.097 186 K CB 0.902 33.353 32.500 -0.082 0.000 0.862 186 K HN -0.064 nan 8.250 nan 0.000 0.534 187 T N 2.265 116.736 114.554 -0.139 0.000 2.832 187 T HA 0.151 4.499 4.350 -0.003 0.000 0.296 187 T C -0.174 174.422 174.700 -0.173 0.000 0.968 187 T CA -0.274 61.720 62.100 -0.178 0.000 1.107 187 T CB 0.811 69.576 68.868 -0.173 0.000 0.916 187 T HN -0.135 nan 8.240 nan 0.000 0.517 188 K N 3.972 124.203 120.400 -0.281 0.000 2.297 188 K HA 0.410 4.728 4.320 -0.003 0.000 0.286 188 K C -0.344 176.124 176.600 -0.220 0.000 1.053 188 K CA -0.188 55.881 56.287 -0.363 0.000 0.940 188 K CB 0.910 32.945 32.500 -0.775 0.000 1.019 188 K HN 0.487 nan 8.250 nan 0.000 0.475 189 L N 3.099 124.371 121.223 0.082 0.000 2.319 189 L HA 0.612 4.950 4.340 -0.003 0.000 0.267 189 L C 0.007 177.094 176.870 0.362 0.000 1.011 189 L CA -0.941 54.031 54.840 0.220 0.000 0.818 189 L CB 1.675 43.794 42.059 0.100 0.000 1.316 189 L HN 0.455 nan 8.230 nan 0.000 0.432 190 I N 0.540 121.274 120.570 0.273 0.000 2.582 190 I HA 0.284 4.452 4.170 -0.003 0.000 0.292 190 I C -0.934 175.278 176.117 0.159 0.000 1.066 190 I CA -0.568 60.824 61.300 0.153 0.000 1.053 190 I CB 2.110 40.128 38.000 0.030 0.000 1.241 190 I HN 0.618 nan 8.210 nan 0.000 0.421 191 D N 5.896 126.375 120.400 0.132 0.000 2.443 191 D HA 0.064 4.702 4.640 -0.003 0.000 0.239 191 D C -1.284 175.151 176.300 0.225 0.000 1.136 191 D CA 0.770 54.860 54.000 0.150 0.000 0.879 191 D CB 1.144 42.000 40.800 0.093 0.000 1.195 191 D HN 0.468 nan 8.370 nan 0.000 0.443 192 W N 1.420 122.727 121.300 0.011 0.000 3.256 192 W HA 0.260 4.920 4.660 -0.001 0.000 0.324 192 W C -1.562 174.960 176.519 0.004 0.000 1.196 192 W CA -0.581 56.769 57.345 0.008 0.000 1.206 192 W CB 1.356 30.825 29.460 0.015 0.000 1.385 192 W HN 0.209 nan 8.180 nan 0.000 0.522 193 Q N 4.904 124.330 119.800 -0.623 0.000 2.281 193 Q HA 0.263 4.601 4.340 -0.003 0.000 0.263 193 Q C -1.533 173.856 176.000 -1.018 0.000 0.989 193 Q CA -0.813 54.625 55.803 -0.608 0.000 0.852 193 Q CB 2.056 30.631 28.738 -0.271 0.000 1.337 193 Q HN 0.492 nan 8.270 nan 0.000 0.418 194 K N 2.071 121.896 120.400 -0.958 0.000 2.156 194 K HA 0.810 5.129 4.320 -0.003 0.000 0.271 194 K C -1.556 174.878 176.600 -0.275 0.000 0.995 194 K CA -0.146 55.777 56.287 -0.607 0.000 0.890 194 K CB 1.317 33.588 32.500 -0.381 0.000 1.073 194 K HN 0.621 nan 8.250 nan 0.000 0.454 195 A N 3.050 125.753 122.820 -0.194 0.000 2.449 195 A HA 0.542 4.860 4.320 -0.003 0.000 0.302 195 A C -1.449 176.093 177.584 -0.069 0.000 1.048 195 A CA -0.742 51.226 52.037 -0.114 0.000 0.708 195 A CB 1.750 20.681 19.000 -0.115 0.000 1.274 195 A HN 0.418 nan 8.150 nan 0.000 0.410 196 V N 2.477 122.366 119.914 -0.043 0.000 2.459 196 V HA 0.520 4.638 4.120 -0.003 0.000 0.295 196 V C -0.688 175.394 176.094 -0.021 0.000 1.029 196 V CA -0.291 61.995 62.300 -0.023 0.000 0.874 196 V CB 1.283 33.098 31.823 -0.013 0.000 0.985 196 V HN 0.745 nan 8.190 nan 0.000 0.438 197 I N 4.324 124.885 120.570 -0.015 0.000 2.530 197 I HA 0.542 4.711 4.170 -0.003 0.000 0.297 197 I C -0.037 176.074 176.117 -0.009 0.000 1.011 197 I CA 0.076 61.367 61.300 -0.015 0.000 1.107 197 I CB 2.037 40.026 38.000 -0.019 0.000 1.285 197 I HN 0.850 nan 8.210 nan 0.000 0.436 198 Q N 4.327 124.121 119.800 -0.010 0.000 2.458 198 Q HA 0.531 4.869 4.340 -0.003 0.000 0.282 198 Q C -0.827 175.168 176.000 -0.008 0.000 1.106 198 Q CA -0.936 54.863 55.803 -0.007 0.000 0.814 198 Q CB 1.395 30.130 28.738 -0.005 0.000 1.425 198 Q HN 0.476 nan 8.270 nan 0.000 0.437 199 E N 1.364 121.560 120.200 -0.006 0.000 2.608 199 E HA -0.075 4.274 4.350 -0.003 0.000 0.259 199 E C -0.459 176.137 176.600 -0.007 0.000 0.951 199 E CA 0.306 56.702 56.400 -0.007 0.000 0.945 199 E CB 0.609 30.306 29.700 -0.005 0.000 0.916 199 E HN 0.313 nan 8.360 nan 0.000 0.477 200 R N 4.651 125.146 120.500 -0.008 0.000 2.590 200 R HA 0.001 4.340 4.340 -0.003 0.000 0.274 200 R C -1.739 174.557 176.300 -0.006 0.000 1.061 200 R CA -1.274 54.822 56.100 -0.007 0.000 1.081 200 R CB -0.124 30.171 30.300 -0.007 0.000 0.984 200 R HN 0.410 nan 8.270 nan 0.000 0.448 201 P HA -0.206 nan 4.420 nan 0.000 0.217 201 P C 0.329 177.627 177.300 -0.004 0.000 1.151 201 P CA 1.411 64.508 63.100 -0.004 0.000 0.849 201 P CB 0.235 31.933 31.700 -0.003 0.000 0.787 202 E N -0.836 119.361 120.200 -0.004 0.000 2.338 202 E HA -0.147 4.201 4.350 -0.003 0.000 0.197 202 E C 1.791 178.388 176.600 -0.004 0.000 1.007 202 E CA 0.798 57.196 56.400 -0.004 0.000 0.849 202 E CB -0.531 29.167 29.700 -0.004 0.000 0.774 202 E HN 0.434 nan 8.360 nan 0.000 0.506 203 E N -0.052 120.145 120.200 -0.005 0.000 2.460 203 E HA 0.059 4.407 4.350 -0.003 0.000 0.200 203 E C -0.405 176.193 176.600 -0.004 0.000 1.011 203 E CA -0.059 56.337 56.400 -0.005 0.000 0.912 203 E CB 0.767 30.463 29.700 -0.007 0.000 0.953 203 E HN -0.027 nan 8.360 nan 0.000 0.494 204 V N 5.192 125.104 119.914 -0.004 0.000 2.415 204 V HA 0.087 4.205 4.120 -0.003 0.000 0.267 204 V C -2.030 174.062 176.094 -0.002 0.000 1.042 204 V CA -1.156 61.142 62.300 -0.003 0.000 1.000 204 V CB 0.376 32.198 31.823 -0.003 0.000 1.015 204 V HN 0.161 nan 8.190 nan 0.000 0.478 205 P HA 0.089 nan 4.420 nan 0.000 0.264 205 P C 0.094 177.393 177.300 -0.001 0.000 1.193 205 P CA -0.033 63.066 63.100 -0.002 0.000 0.763 205 P CB 0.454 32.153 31.700 -0.001 0.000 0.810 206 S N 1.356 117.056 115.700 -0.001 0.000 2.566 206 S HA 0.322 4.790 4.470 -0.003 0.000 0.280 206 S C 1.574 176.174 174.600 -0.001 0.000 1.343 206 S CA 0.264 58.464 58.200 -0.001 0.000 1.036 206 S CB -0.124 63.076 63.200 -0.001 0.000 0.866 206 S HN 0.964 nan 8.310 nan 0.000 0.526 207 G N 0.929 109.729 108.800 -0.001 0.000 2.347 207 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.247 207 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.247 207 G C -0.058 174.841 174.900 -0.000 0.000 1.037 207 G CA 0.346 45.445 45.100 -0.000 0.000 0.622 207 G HN 0.796 nan 8.290 nan 0.000 0.521 208 Q N -0.244 119.555 119.800 -0.000 0.000 2.215 208 Q HA 0.715 5.053 4.340 -0.003 0.000 0.256 208 Q C -0.527 175.472 176.000 -0.000 0.000 0.972 208 Q CA -0.883 54.919 55.803 -0.000 0.000 0.889 208 Q CB 1.932 30.670 28.738 -0.000 0.000 1.281 208 Q HN 0.223 nan 8.270 nan 0.000 0.456 209 L N 2.765 123.988 121.223 0.000 0.000 2.334 209 L HA 0.332 4.670 4.340 -0.003 0.000 0.277 209 L C -2.042 174.828 176.870 -0.000 0.000 1.075 209 L CA -1.581 53.259 54.840 -0.000 0.000 0.804 209 L CB 0.309 42.368 42.059 0.000 0.000 1.174 209 L HN 0.442 nan 8.230 nan 0.000 0.438 210 P HA 0.064 nan 4.420 nan 0.000 0.264 210 P C -0.590 176.710 177.300 0.000 0.000 1.193 210 P CA 0.045 63.145 63.100 -0.001 0.000 0.763 210 P CB 0.372 32.071 31.700 -0.002 0.000 0.810 211 R N 2.199 122.700 120.500 0.000 0.000 2.531 211 R HA 0.272 4.610 4.340 -0.003 0.000 0.273 211 R C 0.633 176.935 176.300 0.003 0.000 1.070 211 R CA -0.305 55.797 56.100 0.003 0.000 1.112 211 R CB 0.706 31.008 30.300 0.003 0.000 1.049 211 R HN 0.561 nan 8.270 nan 0.000 0.508 212 Q N 0.992 120.795 119.800 0.006 0.000 2.378 212 Q HA 0.593 4.932 4.340 -0.003 0.000 0.276 212 Q C -1.363 174.645 176.000 0.013 0.000 1.083 212 Q CA -1.120 54.687 55.803 0.006 0.000 0.856 212 Q CB 2.067 30.808 28.738 0.006 0.000 1.383 212 Q HN 0.196 nan 8.270 nan 0.000 0.458 213 L N 0.621 121.852 121.223 0.013 0.000 2.516 213 L HA 0.303 4.641 4.340 -0.003 0.000 0.267 213 L C -1.160 175.727 176.870 0.029 0.000 0.957 213 L CA -0.218 54.637 54.840 0.025 0.000 0.860 213 L CB 2.153 44.221 42.059 0.015 0.000 1.265 213 L HN 0.664 nan 8.230 nan 0.000 0.403 214 E N 4.804 125.036 120.200 0.054 0.000 2.376 214 E HA 0.436 4.784 4.350 -0.003 0.000 0.266 214 E C -0.785 175.859 176.600 0.075 0.000 1.009 214 E CA -0.154 56.277 56.400 0.051 0.000 0.902 214 E CB 0.664 30.404 29.700 0.067 0.000 0.972 214 E HN 0.586 nan 8.360 nan 0.000 0.439 215 I N 1.423 122.003 120.570 0.016 0.000 2.785 215 I HA 0.504 4.672 4.170 -0.003 0.000 0.302 215 I C -0.970 175.113 176.117 -0.057 0.000 1.069 215 I CA -1.199 60.111 61.300 0.016 0.000 1.045 215 I CB 1.696 39.682 38.000 -0.023 0.000 1.236 215 I HN 0.305 nan 8.210 nan 0.000 0.429 216 I N 5.516 126.068 120.570 -0.030 0.000 2.404 216 I HA 0.481 4.649 4.170 -0.003 0.000 0.293 216 I C -0.542 175.453 176.117 -0.203 0.000 0.992 216 I CA -0.630 60.553 61.300 -0.195 0.000 1.149 216 I CB 1.633 39.586 38.000 -0.078 0.000 1.315 216 I HN 0.563 nan 8.210 nan 0.000 0.446 217 L N 6.239 127.269 121.223 -0.321 0.000 2.333 217 L HA 0.491 4.829 4.340 -0.003 0.000 0.280 217 L C 0.080 176.824 176.870 -0.209 0.000 1.004 217 L CA -0.373 54.339 54.840 -0.214 0.000 0.820 217 L CB 1.698 43.646 42.059 -0.185 0.000 1.247 217 L HN 0.538 nan 8.230 nan 0.000 0.416 218 E N 1.850 121.974 120.200 -0.126 0.000 2.299 218 E HA 0.390 4.738 4.350 -0.003 0.000 0.265 218 E C -0.909 175.639 176.600 -0.085 0.000 0.911 218 E CA -0.805 55.559 56.400 -0.059 0.000 0.789 218 E CB 2.063 31.773 29.700 0.015 0.000 1.246 218 E HN 0.559 nan 8.360 nan 0.000 0.427 219 D N 1.002 121.388 120.400 -0.024 0.000 3.935 219 D HA -0.224 4.414 4.640 -0.003 0.000 0.149 219 D C 0.552 176.830 176.300 -0.036 0.000 0.932 219 D CA 1.846 55.834 54.000 -0.021 0.000 1.083 219 D CB -0.845 39.923 40.800 -0.054 0.000 0.549 219 D HN 0.780 nan 8.370 nan 0.000 0.577 220 D N 0.833 121.195 120.400 -0.063 0.000 2.363 220 D HA -0.046 4.592 4.640 -0.003 0.000 0.220 220 D C 2.292 178.560 176.300 -0.053 0.000 0.994 220 D CA 0.400 54.383 54.000 -0.029 0.000 0.890 220 D CB -0.548 40.258 40.800 0.010 0.000 0.906 220 D HN 0.505 nan 8.370 nan 0.000 0.530 221 L N 0.348 121.512 121.223 -0.099 0.000 2.376 221 L HA 0.023 4.361 4.340 -0.003 0.000 0.219 221 L C 1.038 177.865 176.870 -0.072 0.000 1.133 221 L CA 0.052 54.838 54.840 -0.089 0.000 0.816 221 L CB -0.032 41.956 42.059 -0.118 0.000 0.933 221 L HN -0.069 nan 8.230 nan 0.000 0.449 222 V N 1.183 121.061 119.914 -0.061 0.000 2.694 222 V HA -0.133 3.985 4.120 -0.003 0.000 0.306 222 V C 0.671 176.742 176.094 -0.037 0.000 1.054 222 V CA 0.633 62.901 62.300 -0.052 0.000 1.161 222 V CB 0.624 32.434 31.823 -0.021 0.000 0.916 222 V HN 0.512 nan 8.190 nan 0.000 0.490 223 D N 2.775 123.150 120.400 -0.041 0.000 2.911 223 D HA -0.168 4.471 4.640 -0.003 0.000 0.227 223 D C 1.466 177.751 176.300 -0.026 0.000 1.164 223 D CA 1.426 55.409 54.000 -0.029 0.000 0.782 223 D CB -0.954 39.838 40.800 -0.014 0.000 1.094 223 D HN 0.883 nan 8.370 nan 0.000 0.425 224 S N -1.900 113.780 115.700 -0.034 0.000 2.593 224 S HA 0.481 4.949 4.470 -0.003 0.000 0.217 224 S C 0.677 175.261 174.600 -0.026 0.000 0.966 224 S CA 0.459 58.643 58.200 -0.027 0.000 0.914 224 S CB 0.802 63.984 63.200 -0.030 0.000 0.776 224 S HN 0.612 nan 8.310 nan 0.000 0.523 225 A N 1.297 124.100 122.820 -0.029 0.000 2.601 225 A HA 0.743 5.061 4.320 -0.003 0.000 0.291 225 A C -0.851 176.717 177.584 -0.026 0.000 1.075 225 A CA -1.401 50.621 52.037 -0.025 0.000 0.671 225 A CB 1.067 20.050 19.000 -0.028 0.000 1.277 225 A HN 0.523 nan 8.150 nan 0.000 0.417 226 R N -0.098 120.390 120.500 -0.021 0.000 2.892 226 R HA 0.750 5.088 4.340 -0.003 0.000 0.265 226 R C -3.021 173.268 176.300 -0.018 0.000 1.025 226 R CA -2.128 53.960 56.100 -0.019 0.000 0.982 226 R CB 0.640 30.932 30.300 -0.014 0.000 1.185 226 R HN 0.320 nan 8.270 nan 0.000 0.484 227 P HA -0.032 nan 4.420 nan 0.000 0.261 227 P C 0.520 177.813 177.300 -0.012 0.000 1.173 227 P CA 1.757 64.849 63.100 -0.014 0.000 0.760 227 P CB 0.556 32.249 31.700 -0.012 0.000 0.783 228 G N 2.287 111.080 108.800 -0.012 0.000 2.284 228 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.216 228 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.216 228 G C -0.040 174.853 174.900 -0.010 0.000 1.009 228 G CA -0.373 44.722 45.100 -0.010 0.000 0.625 228 G HN 0.496 nan 8.290 nan 0.000 0.501 229 D N 0.794 121.187 120.400 -0.012 0.000 2.443 229 D HA 0.381 5.019 4.640 -0.003 0.000 0.239 229 D C 0.837 177.130 176.300 -0.013 0.000 1.136 229 D CA 0.077 54.070 54.000 -0.012 0.000 0.879 229 D CB 0.667 41.458 40.800 -0.015 0.000 1.195 229 D HN 0.484 nan 8.370 nan 0.000 0.443 230 R N 1.384 121.877 120.500 -0.011 0.000 2.221 230 R HA 0.404 4.742 4.340 -0.003 0.000 0.327 230 R C -0.902 175.390 176.300 -0.013 0.000 1.033 230 R CA -0.589 55.505 56.100 -0.011 0.000 0.887 230 R CB 0.418 30.712 30.300 -0.009 0.000 1.057 230 R HN 0.291 nan 8.270 nan 0.000 0.455 231 V N 0.988 120.893 119.914 -0.016 0.000 2.656 231 V HA 0.487 4.605 4.120 -0.003 0.000 0.307 231 V C -0.658 175.424 176.094 -0.020 0.000 1.051 231 V CA -1.140 61.149 62.300 -0.018 0.000 0.893 231 V CB 1.947 33.755 31.823 -0.023 0.000 0.999 231 V HN 0.679 nan 8.190 nan 0.000 0.426 232 K N 3.283 123.672 120.400 -0.019 0.000 2.263 232 K HA 0.531 4.849 4.320 -0.003 0.000 0.282 232 K C -0.386 176.198 176.600 -0.028 0.000 1.089 232 K CA -0.335 55.939 56.287 -0.022 0.000 0.907 232 K CB 1.573 34.062 32.500 -0.018 0.000 1.148 232 K HN 0.906 nan 8.250 nan 0.000 0.470 233 V N 0.561 120.455 119.914 -0.034 0.000 2.427 233 V HA 0.485 4.603 4.120 -0.003 0.000 0.286 233 V C -0.154 175.911 176.094 -0.049 0.000 1.034 233 V CA -0.481 61.794 62.300 -0.041 0.000 0.893 233 V CB 1.610 33.408 31.823 -0.043 0.000 0.982 233 V HN 0.507 nan 8.190 nan 0.000 0.452 234 T N 4.224 118.747 114.554 -0.051 0.000 2.792 234 T HA 0.873 5.221 4.350 -0.003 0.000 0.280 234 T C 0.282 174.942 174.700 -0.067 0.000 0.990 234 T CA 0.213 62.275 62.100 -0.063 0.000 0.960 234 T CB 1.229 70.062 68.868 -0.058 0.000 0.939 234 T HN 1.468 nan 8.240 nan 0.000 0.439 235 G N 1.806 110.557 108.800 -0.080 0.000 2.561 235 G HA2 0.634 4.592 3.960 -0.003 0.000 0.310 235 G HA3 0.634 4.592 3.960 -0.003 0.000 0.310 235 G C -1.895 172.942 174.900 -0.106 0.000 1.292 235 G CA -0.748 44.300 45.100 -0.086 0.000 0.811 235 G HN 0.686 nan 8.290 nan 0.000 0.482 236 I N 0.886 121.383 120.570 -0.120 0.000 2.433 236 I HA 0.393 4.561 4.170 -0.003 0.000 0.292 236 I C -0.218 175.779 176.117 -0.200 0.000 1.001 236 I CA -0.615 60.599 61.300 -0.142 0.000 1.119 236 I CB 1.836 39.757 38.000 -0.131 0.000 1.289 236 I HN 0.175 nan 8.210 nan 0.000 0.438 237 L N 5.209 126.316 121.223 -0.194 0.000 2.395 237 L HA 0.428 4.767 4.340 -0.003 0.000 0.269 237 L C -0.390 176.301 176.870 -0.298 0.000 1.133 237 L CA 0.158 54.851 54.840 -0.246 0.000 0.812 237 L CB 0.845 42.812 42.059 -0.153 0.000 1.125 237 L HN 0.571 nan 8.230 nan 0.000 0.452 238 D N 0.700 120.829 120.400 -0.452 0.000 2.664 238 D HA 0.492 5.130 4.640 -0.003 0.000 0.292 238 D C -1.196 175.024 176.300 -0.134 0.000 1.214 238 D CA -0.468 53.325 54.000 -0.345 0.000 0.932 238 D CB 1.887 42.413 40.800 -0.456 0.000 1.420 238 D HN 0.348 nan 8.370 nan 0.000 0.471 239 I N -1.184 119.433 120.570 0.079 0.000 2.412 239 I HA 0.567 4.735 4.170 -0.003 0.000 0.296 239 I C -0.328 176.077 176.117 0.480 0.000 0.987 239 I CA -0.874 60.581 61.300 0.257 0.000 1.180 239 I CB 1.553 39.599 38.000 0.077 0.000 1.340 239 I HN 0.189 nan 8.210 nan 0.000 0.455 240 K N 5.479 126.169 120.400 0.483 0.000 2.138 240 K HA 0.596 4.914 4.320 -0.003 0.000 0.263 240 K C -1.059 175.687 176.600 0.243 0.000 0.965 240 K CA -0.633 55.800 56.287 0.243 0.000 0.868 240 K CB 1.602 34.028 32.500 -0.123 0.000 1.083 240 K HN 0.841 nan 8.250 nan 0.000 0.443 241 Q N 2.140 122.037 119.800 0.161 0.000 2.413 241 Q HA 0.363 4.701 4.340 -0.003 0.000 0.276 241 Q C -1.161 174.869 176.000 0.049 0.000 1.099 241 Q CA -0.992 54.900 55.803 0.148 0.000 0.814 241 Q CB 2.160 31.047 28.738 0.249 0.000 1.379 241 Q HN 0.644 nan 8.270 nan 0.000 0.436 242 D N 0.182 120.597 120.400 0.024 0.000 2.559 242 D HA 0.008 4.646 4.640 -0.003 0.000 0.296 242 D C 0.408 176.711 176.300 0.006 0.000 1.118 242 D CA 0.696 54.697 54.000 0.001 0.000 0.967 242 D CB 0.591 41.380 40.800 -0.018 0.000 1.607 242 D HN 0.528 nan 8.370 nan 0.000 0.493 243 S N 1.170 116.872 115.700 0.004 0.000 2.751 243 S HA 0.358 4.826 4.470 -0.003 0.000 0.247 243 S C -2.398 172.219 174.600 0.028 0.000 1.103 243 S CA -0.913 57.291 58.200 0.008 0.000 1.090 243 S CB 0.705 63.899 63.200 -0.009 0.000 0.928 243 S HN 0.044 nan 8.310 nan 0.000 0.502 244 P HA 0.360 nan 4.420 nan 0.000 0.275 244 P C 1.015 178.363 177.300 0.080 0.000 1.266 244 P CA 0.016 63.180 63.100 0.106 0.000 0.793 244 P CB 0.773 32.567 31.700 0.157 0.000 1.074 245 V N -4.281 115.686 119.914 0.088 0.000 0.497 245 V HA -0.274 3.844 4.120 -0.003 0.000 0.072 245 V C 0.897 177.019 176.094 0.048 0.000 2.746 245 V CA 2.223 64.560 62.300 0.062 0.000 3.772 245 V CB -2.101 29.753 31.823 0.052 0.000 1.136 245 V HN 0.650 nan 8.190 nan 0.000 1.139 246 K N 0.357 120.783 120.400 0.043 0.000 2.276 246 K HA 0.501 4.819 4.320 -0.003 0.000 0.283 246 K C 0.725 177.343 176.600 0.031 0.000 1.044 246 K CA -0.076 56.228 56.287 0.029 0.000 0.944 246 K CB 1.173 33.684 32.500 0.018 0.000 1.012 246 K HN 0.287 nan 8.250 nan 0.000 0.472 247 R N 1.784 122.300 120.500 0.026 0.000 2.213 247 R HA 0.111 4.449 4.340 -0.003 0.000 0.198 247 R C 1.487 177.796 176.300 0.015 0.000 1.047 247 R CA 1.862 57.977 56.100 0.025 0.000 0.951 247 R CB -1.034 29.279 30.300 0.021 0.000 0.730 247 R HN 0.977 nan 8.270 nan 0.000 0.493 248 G N -1.395 107.410 108.800 0.009 0.000 4.982 248 G HA2 -0.432 3.526 3.960 -0.003 0.000 0.351 248 G HA3 -0.432 3.526 3.960 -0.003 0.000 0.351 248 G C 0.767 175.666 174.900 -0.002 0.000 1.462 248 G CA 2.343 47.444 45.100 0.001 0.000 1.248 248 G HN 0.759 nan 8.290 nan 0.000 0.842 249 S N -1.730 113.965 115.700 -0.008 0.000 4.390 249 S HA 0.503 4.971 4.470 -0.003 0.000 0.188 249 S C 0.905 175.489 174.600 -0.026 0.000 1.268 249 S CA 0.652 58.845 58.200 -0.012 0.000 1.105 249 S CB 0.412 63.602 63.200 -0.017 0.000 2.050 249 S HN 1.906 nan 8.310 nan 0.000 0.689 250 R N 1.675 122.137 120.500 -0.064 0.000 3.950 250 R HA -0.166 4.172 4.340 -0.003 0.000 0.351 250 R C 1.463 177.717 176.300 -0.076 0.000 0.245 250 R CA 2.058 58.076 56.100 -0.138 0.000 1.155 250 R CB -2.169 27.977 30.300 -0.256 0.000 0.980 250 R HN 2.321 nan 8.270 nan 0.000 0.569 251 A N -2.206 120.608 122.820 -0.009 0.000 4.029 251 A HA -0.192 4.127 4.320 -0.003 0.000 0.268 251 A C 0.436 178.176 177.584 0.260 0.000 0.943 251 A CA 1.557 53.717 52.037 0.205 0.000 1.137 251 A CB -1.747 17.327 19.000 0.124 0.000 1.074 251 A HN 0.721 nan 8.150 nan 0.000 0.854 252 V N 0.103 120.005 119.914 -0.021 0.000 2.459 252 V HA 0.740 4.858 4.120 -0.003 0.000 0.295 252 V C -0.401 175.570 176.094 -0.205 0.000 1.029 252 V CA -0.401 61.921 62.300 0.037 0.000 0.874 252 V CB 1.432 33.255 31.823 0.001 0.000 0.985 252 V HN 0.409 nan 8.190 nan 0.000 0.438 253 F N 1.515 121.483 119.950 0.030 0.000 2.563 253 F HA 0.551 5.078 4.527 -0.000 0.000 0.316 253 F C 0.290 176.119 175.800 0.049 0.000 1.076 253 F CA -0.872 57.154 58.000 0.042 0.000 0.921 253 F CB 1.717 40.747 39.000 0.051 0.000 1.209 253 F HN 0.406 nan 8.300 nan 0.000 0.462 254 D N 1.803 122.321 120.400 0.197 0.000 2.312 254 D HA 0.422 5.060 4.640 -0.003 0.000 0.248 254 D C -0.098 176.339 176.300 0.227 0.000 1.086 254 D CA 0.010 54.108 54.000 0.162 0.000 0.948 254 D CB 1.575 42.442 40.800 0.113 0.000 1.162 254 D HN 0.254 nan 8.370 nan 0.000 0.446 255 I N 1.204 121.878 120.570 0.175 0.000 2.428 255 I HA 0.287 4.455 4.170 -0.003 0.000 0.296 255 I C -0.469 175.785 176.117 0.229 0.000 0.985 255 I CA -0.797 60.597 61.300 0.157 0.000 1.260 255 I CB 0.805 38.846 38.000 0.069 0.000 1.389 255 I HN 0.344 nan 8.210 nan 0.000 0.484 256 Y N 3.730 124.049 120.300 0.031 0.000 2.581 256 Y HA 0.677 5.227 4.550 -0.001 0.000 0.345 256 Y C -0.934 174.966 175.900 -0.001 0.000 1.036 256 Y CA -1.472 56.638 58.100 0.016 0.000 1.042 256 Y CB 1.598 40.076 38.460 0.031 0.000 1.289 256 Y HN 0.468 nan 8.280 nan 0.000 0.471 257 M N 3.789 123.369 119.600 -0.033 0.000 2.180 257 M HA 0.404 4.882 4.480 -0.003 0.000 0.350 257 M C -1.087 175.172 176.300 -0.069 0.000 1.125 257 M CA -0.858 54.359 55.300 -0.137 0.000 1.031 257 M CB 0.985 33.545 32.600 -0.068 0.000 1.623 257 M HN 0.687 nan 8.290 nan 0.000 0.451 258 K N 4.797 125.098 120.400 -0.166 0.000 2.292 258 K HA 0.294 4.612 4.320 -0.003 0.000 0.290 258 K C -1.556 175.012 176.600 -0.052 0.000 1.083 258 K CA -0.227 56.040 56.287 -0.033 0.000 0.918 258 K CB 0.121 32.602 32.500 -0.032 0.000 1.089 258 K HN 0.576 nan 8.250 nan 0.000 0.473 259 V N 4.136 124.023 119.914 -0.044 0.000 2.508 259 V HA 0.066 4.184 4.120 -0.003 0.000 0.281 259 V C 1.229 177.284 176.094 -0.064 0.000 1.041 259 V CA 0.104 62.367 62.300 -0.061 0.000 1.016 259 V CB 1.184 32.966 31.823 -0.069 0.000 0.984 259 V HN 0.919 nan 8.190 nan 0.000 0.478 260 S N 2.340 118.004 115.700 -0.060 0.000 2.468 260 S HA 0.148 4.617 4.470 -0.003 0.000 0.226 260 S C 0.684 175.256 174.600 -0.045 0.000 1.051 260 S CA 0.600 58.770 58.200 -0.051 0.000 0.943 260 S CB 0.258 63.430 63.200 -0.047 0.000 0.810 260 S HN 1.006 nan 8.310 nan 0.000 0.509 261 S N -0.166 115.509 115.700 -0.041 0.000 2.570 261 S HA 0.711 5.179 4.470 -0.003 0.000 0.270 261 S C -1.219 173.363 174.600 -0.031 0.000 1.149 261 S CA -0.836 57.347 58.200 -0.028 0.000 0.837 261 S CB 1.687 64.885 63.200 -0.005 0.000 1.124 261 S HN 0.327 nan 8.310 nan 0.000 0.465 262 I N 0.714 121.269 120.570 -0.024 0.000 2.644 262 I HA 0.526 4.694 4.170 -0.003 0.000 0.291 262 I C -1.614 174.495 176.117 -0.013 0.000 1.180 262 I CA -0.467 60.819 61.300 -0.024 0.000 1.040 262 I CB 1.848 39.827 38.000 -0.035 0.000 1.255 262 I HN 0.915 nan 8.210 nan 0.000 0.422 263 E N 6.371 126.565 120.200 -0.010 0.000 2.195 263 E HA 0.565 4.913 4.350 -0.003 0.000 0.271 263 E C -1.272 175.324 176.600 -0.008 0.000 0.923 263 E CA -0.993 55.405 56.400 -0.003 0.000 0.790 263 E CB 2.961 32.663 29.700 0.003 0.000 1.155 263 E HN 0.320 nan 8.360 nan 0.000 0.402 264 V N 1.943 121.854 119.914 -0.006 0.000 2.532 264 V HA 0.296 4.414 4.120 -0.003 0.000 0.295 264 V C 0.328 176.419 176.094 -0.005 0.000 1.041 264 V CA -0.479 61.816 62.300 -0.008 0.000 0.926 264 V CB 1.302 33.120 31.823 -0.009 0.000 0.992 264 V HN 0.919 nan 8.190 nan 0.000 0.457 265 S N 0.000 115.696 115.700 -0.007 0.000 2.498 265 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 265 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 265 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 265 S HN 0.000 nan 8.310 nan 0.000 0.517