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 1hin_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LTVTAGEKVT MScTSSGKQK NYLTWYQQKP GQPPKVLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcQN DYSNPLTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.032 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.815 40.800 0.026 0.000 0.688 2 I N 1.190 121.784 120.570 0.039 0.000 2.331 2 I HA 0.430 4.555 4.170 -0.074 0.000 0.292 2 I C -0.171 175.967 176.117 0.034 0.000 0.998 2 I CA -0.825 60.501 61.300 0.044 0.000 1.267 2 I CB 1.355 39.394 38.000 0.065 0.000 1.386 2 I HN 0.118 nan 8.210 nan 0.000 0.476 3 V N 7.106 127.039 119.914 0.032 0.000 2.370 3 V HA 0.403 4.479 4.120 -0.074 0.000 0.283 3 V C 0.089 176.198 176.094 0.026 0.000 1.023 3 V CA -0.575 61.744 62.300 0.032 0.000 0.857 3 V CB 1.475 33.318 31.823 0.033 0.000 0.985 3 V HN 0.594 nan 8.190 nan 0.000 0.443 4 M N 4.162 123.776 119.600 0.024 0.000 2.144 4 M HA 0.366 4.801 4.480 -0.074 0.000 0.356 4 M C 0.023 176.345 176.300 0.036 0.000 1.217 4 M CA 0.579 55.885 55.300 0.010 0.000 1.087 4 M CB 1.376 33.975 32.600 -0.001 0.000 1.609 4 M HN 0.649 nan 8.290 nan 0.000 0.467 5 T N 4.541 119.119 114.554 0.040 0.000 2.786 5 T HA 0.423 4.728 4.350 -0.074 0.000 0.283 5 T C -0.874 173.869 174.700 0.072 0.000 0.992 5 T CA -0.596 61.538 62.100 0.057 0.000 0.954 5 T CB 0.516 69.418 68.868 0.056 0.000 0.934 5 T HN 0.618 nan 8.240 nan 0.000 0.440 6 Q N 2.593 122.441 119.800 0.080 0.000 2.256 6 Q HA 0.607 4.902 4.340 -0.074 0.000 0.257 6 Q C -0.913 175.143 176.000 0.093 0.000 0.936 6 Q CA -0.523 55.342 55.803 0.104 0.000 0.903 6 Q CB 2.024 30.827 28.738 0.109 0.000 1.263 6 Q HN 0.608 nan 8.270 nan 0.000 0.440 7 S N 2.302 118.070 115.700 0.112 0.000 2.546 7 S HA 0.666 5.092 4.470 -0.074 0.000 0.274 7 S C -2.612 172.041 174.600 0.088 0.000 1.121 7 S CA -1.255 56.995 58.200 0.084 0.000 0.887 7 S CB 1.856 65.099 63.200 0.070 0.000 1.094 7 S HN 0.338 nan 8.310 nan 0.000 0.474 8 P HA 0.421 nan 4.420 nan 0.000 0.283 8 P C 0.201 177.522 177.300 0.035 0.000 1.278 8 P CA -0.479 62.646 63.100 0.041 0.000 0.834 8 P CB 0.797 32.514 31.700 0.028 0.000 1.150 9 S N -0.774 114.935 115.700 0.015 0.000 2.420 9 S HA -0.056 4.369 4.470 -0.074 0.000 0.237 9 S C 0.935 175.534 174.600 -0.001 0.000 1.023 9 S CA 1.550 59.751 58.200 -0.000 0.000 0.991 9 S CB -0.253 62.934 63.200 -0.021 0.000 0.792 9 S HN 0.492 nan 8.310 nan 0.000 0.488 10 S N -1.248 114.455 115.700 0.005 0.000 2.651 10 S HA 0.784 5.209 4.470 -0.074 0.000 0.279 10 S C -1.908 172.712 174.600 0.034 0.000 1.148 10 S CA -0.775 57.437 58.200 0.020 0.000 0.837 10 S CB 1.127 64.327 63.200 -0.001 0.000 1.138 10 S HN 0.233 nan 8.310 nan 0.000 0.478 11 L N 1.987 123.242 121.223 0.054 0.000 2.580 11 L HA 0.356 4.651 4.340 -0.074 0.000 0.266 11 L C -0.212 176.705 176.870 0.078 0.000 0.955 11 L CA -0.529 54.344 54.840 0.055 0.000 0.886 11 L CB 2.208 44.295 42.059 0.047 0.000 1.263 11 L HN 0.572 nan 8.230 nan 0.000 0.406 12 T N 1.738 116.342 114.554 0.084 0.000 2.828 12 T HA 0.544 4.849 4.350 -0.074 0.000 0.290 12 T C -0.784 173.967 174.700 0.085 0.000 1.019 12 T CA 0.007 62.177 62.100 0.117 0.000 1.031 12 T CB 1.460 70.415 68.868 0.146 0.000 1.001 12 T HN 0.368 nan 8.240 nan 0.000 0.531 13 V N 2.107 122.073 119.914 0.087 0.000 2.903 13 V HA 0.463 4.538 4.120 -0.074 0.000 0.289 13 V C 0.009 176.128 176.094 0.042 0.000 1.355 13 V CA -0.489 61.842 62.300 0.052 0.000 0.953 13 V CB 2.094 33.946 31.823 0.049 0.000 1.102 13 V HN 0.998 nan 8.190 nan 0.000 0.435 14 T N 4.155 118.722 114.554 0.023 0.000 3.367 14 T HA 0.864 5.169 4.350 -0.074 0.000 0.330 14 T C 0.067 174.766 174.700 -0.002 0.000 1.269 14 T CA 0.377 62.482 62.100 0.008 0.000 0.912 14 T CB 1.133 70.004 68.868 0.005 0.000 2.087 14 T HN 1.730 nan 8.240 nan 0.000 0.562 15 A N -1.550 121.263 122.820 -0.012 0.000 2.449 15 A HA 0.637 4.913 4.320 -0.074 0.000 0.302 15 A C 0.634 178.202 177.584 -0.027 0.000 1.048 15 A CA 0.040 52.066 52.037 -0.018 0.000 0.708 15 A CB 0.887 19.876 19.000 -0.018 0.000 1.274 15 A HN 1.718 nan 8.150 nan 0.000 0.410 16 G N 0.946 109.723 108.800 -0.038 0.000 2.147 16 G HA2 -0.126 3.790 3.960 -0.074 0.000 0.244 16 G HA3 -0.126 3.790 3.960 -0.074 0.000 0.244 16 G C -0.128 174.744 174.900 -0.046 0.000 1.005 16 G CA 0.721 45.793 45.100 -0.047 0.000 0.713 16 G HN 1.580 nan 8.290 nan 0.000 0.515 17 E N -0.437 119.736 120.200 -0.045 0.000 2.238 17 E HA 0.691 4.997 4.350 -0.074 0.000 0.267 17 E C -0.049 176.518 176.600 -0.055 0.000 0.887 17 E CA -1.388 54.987 56.400 -0.042 0.000 0.769 17 E CB 1.608 31.293 29.700 -0.025 0.000 1.187 17 E HN -0.068 nan 8.360 nan 0.000 0.416 18 K N 2.619 122.984 120.400 -0.058 0.000 2.416 18 K HA 0.158 4.433 4.320 -0.074 0.000 0.283 18 K C -1.128 175.434 176.600 -0.064 0.000 1.037 18 K CA -0.093 56.152 56.287 -0.070 0.000 0.995 18 K CB 0.658 33.120 32.500 -0.063 0.000 0.938 18 K HN 0.491 nan 8.250 nan 0.000 0.475 19 V N 3.180 123.044 119.914 -0.083 0.000 2.735 19 V HA 0.415 4.490 4.120 -0.074 0.000 0.310 19 V C 0.017 176.042 176.094 -0.116 0.000 1.061 19 V CA -0.931 61.320 62.300 -0.081 0.000 0.913 19 V CB 2.120 33.898 31.823 -0.076 0.000 1.005 19 V HN 0.757 nan 8.190 nan 0.000 0.428 20 T N 5.331 119.823 114.554 -0.102 0.000 2.908 20 T HA 0.813 5.118 4.350 -0.074 0.000 0.290 20 T C -0.519 174.114 174.700 -0.111 0.000 1.034 20 T CA -0.488 61.536 62.100 -0.126 0.000 1.010 20 T CB 1.502 70.318 68.868 -0.087 0.000 1.068 20 T HN 0.601 nan 8.240 nan 0.000 0.481 21 M N 1.537 121.050 119.600 -0.144 0.000 2.618 21 M HA 0.625 5.060 4.480 -0.074 0.000 0.281 21 M C -0.588 175.730 176.300 0.029 0.000 1.267 21 M CA -0.991 54.270 55.300 -0.064 0.000 0.845 21 M CB 2.515 35.050 32.600 -0.108 0.000 1.732 21 M HN 0.681 nan 8.290 nan 0.000 0.461 22 S N -0.098 115.711 115.700 0.183 0.000 2.667 22 S HA 0.884 5.309 4.470 -0.074 0.000 0.292 22 S C -1.227 173.621 174.600 0.413 0.000 1.126 22 S CA -0.731 57.646 58.200 0.295 0.000 0.881 22 S CB 2.291 65.599 63.200 0.179 0.000 1.132 22 S HN 0.996 nan 8.310 nan 0.000 0.492 23 c N 0.606 119.442 118.600 0.393 0.000 3.239 23 c HA 0.887 5.412 4.570 -0.074 0.000 0.317 23 c C -0.729 173.486 174.090 0.207 0.000 1.310 23 c CA 0.217 56.678 56.329 0.219 0.000 1.371 23 c CB 0.995 43.520 42.510 0.025 0.000 1.714 23 c HN 1.128 nan 8.230 nan 0.000 0.473 24 T N 2.048 116.673 114.554 0.118 0.000 2.868 24 T HA 0.749 5.054 4.350 -0.074 0.000 0.306 24 T C -0.957 173.780 174.700 0.061 0.000 1.224 24 T CA -0.261 61.918 62.100 0.133 0.000 1.012 24 T CB 1.780 70.721 68.868 0.122 0.000 1.221 24 T HN 1.043 nan 8.240 nan 0.000 0.499 25 S N 0.194 115.939 115.700 0.075 0.000 2.568 25 S HA 0.502 4.927 4.470 -0.074 0.000 0.302 25 S C 1.243 175.875 174.600 0.054 0.000 1.082 25 S CA -0.445 57.780 58.200 0.041 0.000 1.009 25 S CB 1.672 64.883 63.200 0.019 0.000 1.069 25 S HN 0.731 nan 8.310 nan 0.000 0.500 26 S N 0.742 116.468 115.700 0.043 0.000 2.453 26 S HA 0.336 4.762 4.470 -0.074 0.000 0.231 26 S C 1.628 176.256 174.600 0.046 0.000 1.005 26 S CA 0.577 58.803 58.200 0.043 0.000 0.949 26 S CB -0.895 62.328 63.200 0.039 0.000 0.774 26 S HN 1.943 nan 8.310 nan 0.000 0.510 27 G N 2.134 110.951 108.800 0.029 0.000 3.400 27 G HA2 -0.316 3.600 3.960 -0.074 0.000 0.209 27 G HA3 -0.316 3.600 3.960 -0.074 0.000 0.209 27 G C 0.954 175.854 174.900 0.001 0.000 1.411 27 G CA 0.246 45.350 45.100 0.008 0.000 0.917 27 G HN 0.482 nan 8.290 nan 0.000 0.570 28 K N -0.125 120.281 120.400 0.009 0.000 2.211 28 K HA 0.305 4.581 4.320 -0.074 0.000 0.201 28 K C 0.936 177.517 176.600 -0.031 0.000 1.052 28 K CA 0.904 57.184 56.287 -0.013 0.000 0.973 28 K CB 0.243 32.752 32.500 0.015 0.000 0.766 28 K HN 0.300 nan 8.250 nan 0.000 0.466 29 Q N 0.015 119.820 119.800 0.008 0.000 2.333 29 Q HA -0.061 4.234 4.340 -0.074 0.000 0.280 29 Q C -1.391 174.597 176.000 -0.021 0.000 1.182 29 Q CA 0.575 56.375 55.803 -0.004 0.000 0.754 29 Q CB -1.440 27.282 28.738 -0.026 0.000 1.129 29 Q HN 0.284 nan 8.270 nan 0.000 0.430 30 K N 0.428 120.857 120.400 0.048 0.000 2.525 30 K HA 0.399 4.674 4.320 -0.074 0.000 0.254 30 K C -0.510 176.210 176.600 0.200 0.000 0.934 30 K CA -0.715 55.571 56.287 -0.002 0.000 0.802 30 K CB 1.216 33.456 32.500 -0.433 0.000 1.295 30 K HN -0.007 nan 8.250 nan 0.000 0.433 31 N N 2.292 121.095 118.700 0.172 0.000 2.442 31 N HA 0.072 4.768 4.740 -0.074 0.000 0.265 31 N C -0.984 174.699 175.510 0.289 0.000 1.138 31 N CA 0.178 53.388 53.050 0.267 0.000 0.956 31 N CB 0.450 39.190 38.487 0.422 0.000 1.067 31 N HN 0.394 nan 8.380 nan 0.000 0.474 32 Y N 2.353 122.738 120.300 0.142 0.000 2.817 32 Y HA 0.263 4.769 4.550 -0.075 0.000 0.339 32 Y C -0.024 175.907 175.900 0.053 0.000 1.281 32 Y CA -0.542 57.687 58.100 0.216 0.000 1.564 32 Y CB 0.195 38.811 38.460 0.260 0.000 1.628 32 Y HN 0.374 nan 8.280 nan 0.000 0.489 33 L N 2.080 123.314 121.223 0.018 0.000 2.316 33 L HA 0.564 4.859 4.340 -0.074 0.000 0.280 33 L C -0.274 176.484 176.870 -0.186 0.000 1.006 33 L CA -0.039 54.641 54.840 -0.267 0.000 0.836 33 L CB 1.137 42.736 42.059 -0.768 0.000 1.221 33 L HN 0.192 nan 8.230 nan 0.000 0.418 34 T N 3.586 117.978 114.554 -0.270 0.000 2.795 34 T HA 0.351 4.656 4.350 -0.074 0.000 0.282 34 T C -0.894 173.450 174.700 -0.592 0.000 0.980 34 T CA 0.027 61.927 62.100 -0.333 0.000 1.012 34 T CB 0.405 69.110 68.868 -0.271 0.000 0.936 34 T HN 0.429 nan 8.240 nan 0.000 0.457 35 W N 2.565 123.619 121.300 -0.410 0.000 2.365 35 W HA 0.553 5.168 4.660 -0.075 0.000 0.316 35 W C -0.515 175.730 176.519 -0.456 0.000 1.164 35 W CA -0.511 56.661 57.345 -0.288 0.000 1.204 35 W CB 0.631 30.014 29.460 -0.129 0.000 1.213 35 W HN 0.601 nan 8.180 nan 0.000 0.539 36 Y N 1.023 121.529 120.300 0.344 0.000 2.549 36 Y HA 0.423 4.928 4.550 -0.074 0.000 0.339 36 Y C 0.056 176.119 175.900 0.272 0.000 1.053 36 Y CA -1.351 56.904 58.100 0.258 0.000 1.105 36 Y CB 1.864 40.464 38.460 0.233 0.000 1.258 36 Y HN 0.290 nan 8.280 nan 0.000 0.478 37 Q N 1.792 121.744 119.800 0.254 0.000 2.394 37 Q HA 0.475 4.771 4.340 -0.074 0.000 0.273 37 Q C -1.816 174.173 176.000 -0.019 0.000 1.089 37 Q CA -0.914 54.846 55.803 -0.071 0.000 0.812 37 Q CB 2.660 31.303 28.738 -0.157 0.000 1.353 37 Q HN 0.830 nan 8.270 nan 0.000 0.438 38 Q N 2.127 121.858 119.800 -0.115 0.000 2.359 38 Q HA 0.505 4.800 4.340 -0.074 0.000 0.274 38 Q C -1.826 174.144 176.000 -0.050 0.000 1.074 38 Q CA -0.690 55.108 55.803 -0.008 0.000 0.810 38 Q CB 1.955 30.771 28.738 0.129 0.000 1.342 38 Q HN 0.376 nan 8.270 nan 0.000 0.427 39 K N 2.731 123.123 120.400 -0.014 0.000 2.375 39 K HA 0.546 4.822 4.320 -0.074 0.000 0.249 39 K C -2.662 173.941 176.600 0.005 0.000 0.942 39 K CA -2.056 54.226 56.287 -0.009 0.000 0.806 39 K CB 1.663 34.162 32.500 -0.001 0.000 1.227 39 K HN 0.402 nan 8.250 nan 0.000 0.430 40 P HA -0.026 nan 4.420 nan 0.000 0.265 40 P C 0.548 177.852 177.300 0.007 0.000 1.187 40 P CA 0.946 64.052 63.100 0.010 0.000 0.766 40 P CB 0.681 32.389 31.700 0.013 0.000 0.820 41 G N 1.292 110.095 108.800 0.005 0.000 2.550 41 G HA2 -0.260 3.656 3.960 -0.074 0.000 0.233 41 G HA3 -0.260 3.656 3.960 -0.074 0.000 0.233 41 G C 0.276 175.177 174.900 0.000 0.000 1.170 41 G CA 0.123 45.225 45.100 0.002 0.000 0.693 41 G HN 0.779 nan 8.290 nan 0.000 0.512 42 Q N 2.322 122.125 119.800 0.003 0.000 2.279 42 Q HA 0.480 4.776 4.340 -0.074 0.000 0.256 42 Q C -2.537 173.464 176.000 0.002 0.000 0.937 42 Q CA -1.804 54.001 55.803 0.005 0.000 0.933 42 Q CB 1.301 30.045 28.738 0.010 0.000 1.189 42 Q HN 0.241 nan 8.270 nan 0.000 0.417 43 P HA 0.079 nan 4.420 nan 0.000 0.266 43 P C -2.454 174.847 177.300 0.001 0.000 1.195 43 P CA -0.571 62.519 63.100 -0.018 0.000 0.768 43 P CB 0.151 31.841 31.700 -0.016 0.000 0.838 44 P HA 0.033 nan 4.420 nan 0.000 0.269 44 P C -0.749 176.620 177.300 0.114 0.000 1.215 44 P CA 0.373 63.508 63.100 0.058 0.000 0.780 44 P CB 0.580 32.294 31.700 0.023 0.000 0.898 45 K N 0.260 120.768 120.400 0.181 0.000 2.443 45 K HA 0.417 4.692 4.320 -0.074 0.000 0.251 45 K C -0.941 175.822 176.600 0.271 0.000 0.972 45 K CA -1.172 55.242 56.287 0.211 0.000 0.833 45 K CB 0.963 33.525 32.500 0.103 0.000 1.317 45 K HN 0.108 nan 8.250 nan 0.000 0.441 46 V N 3.490 123.536 119.914 0.220 0.000 2.446 46 V HA 0.012 4.088 4.120 -0.074 0.000 0.276 46 V C 1.299 177.365 176.094 -0.047 0.000 1.030 46 V CA -0.008 62.311 62.300 0.032 0.000 1.033 46 V CB -0.283 31.574 31.823 0.057 0.000 0.993 46 V HN 0.672 nan 8.190 nan 0.000 0.477 47 L N 5.162 126.311 121.223 -0.122 0.000 2.428 47 L HA 0.398 4.693 4.340 -0.074 0.000 0.190 47 L C 0.581 177.315 176.870 -0.227 0.000 1.255 47 L CA 0.356 55.076 54.840 -0.199 0.000 0.848 47 L CB 0.020 41.900 42.059 -0.298 0.000 1.088 47 L HN 0.364 nan 8.230 nan 0.000 0.500 48 I N -0.380 120.076 120.570 -0.191 0.000 2.428 48 I HA 0.184 4.309 4.170 -0.074 0.000 0.296 48 I C -1.000 174.965 176.117 -0.254 0.000 0.985 48 I CA -0.614 60.529 61.300 -0.263 0.000 1.260 48 I CB 1.273 39.207 38.000 -0.109 0.000 1.389 48 I HN 0.075 nan 8.210 nan 0.000 0.484 49 Y N 2.539 122.661 120.300 -0.297 0.000 2.570 49 Y HA 0.513 5.018 4.550 -0.075 0.000 0.345 49 Y C -0.987 174.672 175.900 -0.402 0.000 1.014 49 Y CA -2.421 55.410 58.100 -0.448 0.000 1.063 49 Y CB 0.445 38.469 38.460 -0.727 0.000 1.272 49 Y HN 0.575 nan 8.280 nan 0.000 0.477 50 W N 0.942 122.283 121.300 0.067 0.000 6.486 50 W HA -0.208 4.408 4.660 -0.074 0.000 0.411 50 W C 1.014 177.579 176.519 0.076 0.000 1.595 50 W CA 1.585 58.899 57.345 -0.050 0.000 1.075 50 W CB -2.296 27.100 29.460 -0.106 0.000 2.798 50 W HN 1.549 nan 8.180 nan 0.000 1.534 51 A N -2.584 120.430 122.820 0.324 0.000 3.275 51 A HA -0.424 3.852 4.320 -0.074 0.000 0.241 51 A C 1.773 179.518 177.584 0.269 0.000 0.607 51 A CA 3.492 55.798 52.037 0.448 0.000 1.181 51 A CB -1.848 17.459 19.000 0.511 0.000 1.304 51 A HN 1.055 nan 8.150 nan 0.000 0.682 52 S N -2.693 113.095 115.700 0.147 0.000 2.691 52 S HA 0.294 4.719 4.470 -0.074 0.000 0.258 52 S C 0.437 175.010 174.600 -0.046 0.000 1.078 52 S CA 1.192 59.425 58.200 0.055 0.000 1.000 52 S CB 0.572 63.825 63.200 0.090 0.000 0.942 52 S HN 0.856 nan 8.310 nan 0.000 0.521 53 T N 3.399 117.873 114.554 -0.134 0.000 2.781 53 T HA 0.334 4.639 4.350 -0.074 0.000 0.305 53 T C -0.238 173.972 174.700 -0.816 0.000 1.001 53 T CA -0.389 61.494 62.100 -0.361 0.000 0.950 53 T CB 0.847 69.609 68.868 -0.176 0.000 0.955 53 T HN 0.306 nan 8.240 nan 0.000 0.471 54 R N 3.270 123.478 120.500 -0.487 0.000 2.640 54 R HA 0.047 4.342 4.340 -0.074 0.000 0.270 54 R C 0.259 176.272 176.300 -0.478 0.000 1.024 54 R CA -0.077 55.782 56.100 -0.402 0.000 1.085 54 R CB 0.480 30.679 30.300 -0.168 0.000 0.963 54 R HN 0.496 nan 8.270 nan 0.000 0.426 55 E N 1.397 121.390 120.200 -0.345 0.000 2.391 55 E HA -0.028 4.277 4.350 -0.074 0.000 0.255 55 E C -0.663 175.912 176.600 -0.042 0.000 1.187 55 E CA 0.068 56.382 56.400 -0.143 0.000 0.941 55 E CB 1.181 30.848 29.700 -0.056 0.000 1.010 55 E HN 0.598 nan 8.360 nan 0.000 0.458 56 S N -0.307 115.409 115.700 0.027 0.000 2.488 56 S HA 0.341 4.766 4.470 -0.074 0.000 0.278 56 S C 0.871 175.488 174.600 0.028 0.000 1.259 56 S CA 0.841 59.059 58.200 0.031 0.000 1.061 56 S CB -0.205 63.021 63.200 0.044 0.000 0.910 56 S HN 0.651 nan 8.310 nan 0.000 0.491 57 G N 3.433 112.252 108.800 0.031 0.000 2.279 57 G HA2 -0.237 3.678 3.960 -0.074 0.000 0.223 57 G HA3 -0.237 3.678 3.960 -0.074 0.000 0.223 57 G C 0.154 175.093 174.900 0.065 0.000 1.015 57 G CA -0.096 45.030 45.100 0.043 0.000 0.621 57 G HN 0.974 nan 8.290 nan 0.000 0.506 58 V N 3.975 123.922 119.914 0.056 0.000 2.458 58 V HA 0.296 4.371 4.120 -0.074 0.000 0.287 58 V C -1.367 174.872 176.094 0.241 0.000 1.009 58 V CA -0.408 61.964 62.300 0.120 0.000 1.091 58 V CB 0.853 32.673 31.823 -0.005 0.000 0.960 58 V HN 0.225 nan 8.190 nan 0.000 0.476 59 P HA -0.033 nan 4.420 nan 0.000 0.260 59 P C 0.617 177.948 177.300 0.052 0.000 1.172 59 P CA 0.199 63.388 63.100 0.148 0.000 0.760 59 P CB 0.347 32.082 31.700 0.058 0.000 0.773 60 D N 3.558 123.951 120.400 -0.011 0.000 2.397 60 D HA -0.198 4.398 4.640 -0.074 0.000 0.219 60 D C 1.699 177.935 176.300 -0.106 0.000 0.975 60 D CA 0.881 54.859 54.000 -0.037 0.000 0.940 60 D CB 0.062 40.840 40.800 -0.038 0.000 0.884 60 D HN 0.404 nan 8.370 nan 0.000 0.505 61 R N -0.661 119.691 120.500 -0.246 0.000 2.115 61 R HA -0.110 4.185 4.340 -0.074 0.000 0.230 61 R C 0.461 176.599 176.300 -0.269 0.000 1.111 61 R CA 0.474 56.379 56.100 -0.326 0.000 0.976 61 R CB -0.782 29.213 30.300 -0.508 0.000 0.870 61 R HN 0.055 nan 8.270 nan 0.000 0.445 62 F N 2.964 122.853 119.950 -0.101 0.000 2.512 62 F HA 0.195 4.677 4.527 -0.075 0.000 0.350 62 F C 0.152 175.864 175.800 -0.146 0.000 1.212 62 F CA 0.052 57.969 58.000 -0.137 0.000 1.099 62 F CB 0.488 39.423 39.000 -0.109 0.000 1.238 62 F HN -0.142 nan 8.300 nan 0.000 0.600 63 T N 2.208 116.758 114.554 -0.006 0.000 2.829 63 T HA 0.613 4.919 4.350 -0.074 0.000 0.282 63 T C 0.568 175.205 174.700 -0.105 0.000 0.990 63 T CA -0.637 61.428 62.100 -0.058 0.000 1.028 63 T CB 1.411 70.236 68.868 -0.071 0.000 0.951 63 T HN 0.691 nan 8.240 nan 0.000 0.460 64 G N 0.857 109.603 108.800 -0.090 0.000 2.477 64 G HA2 0.630 4.546 3.960 -0.074 0.000 0.304 64 G HA3 0.630 4.546 3.960 -0.074 0.000 0.304 64 G C -0.600 174.274 174.900 -0.042 0.000 1.175 64 G CA -0.354 44.698 45.100 -0.079 0.000 0.907 64 G HN 0.783 nan 8.290 nan 0.000 0.509 65 S N -1.721 113.979 115.700 -0.000 0.000 2.663 65 S HA 0.671 5.097 4.470 -0.074 0.000 0.264 65 S C -0.388 174.209 174.600 -0.005 0.000 1.112 65 S CA 0.955 59.144 58.200 -0.018 0.000 0.823 65 S CB 0.693 63.858 63.200 -0.059 0.000 1.111 65 S HN 2.729 nan 8.310 nan 0.000 0.476 66 G N 0.735 109.410 108.800 -0.208 0.000 2.788 66 G HA2 0.311 4.226 3.960 -0.074 0.000 0.686 66 G HA3 0.311 4.226 3.960 -0.074 0.000 0.686 66 G C -0.797 173.327 174.900 -1.293 0.000 1.147 66 G CA -0.121 44.609 45.100 -0.616 0.000 0.755 66 G HN 1.529 nan 8.290 nan 0.000 0.634 67 S N 0.657 115.527 115.700 -1.383 0.000 2.605 67 S HA 0.865 5.291 4.470 -0.074 0.000 0.279 67 S C 0.885 175.248 174.600 -0.395 0.000 1.166 67 S CA 0.808 58.525 58.200 -0.805 0.000 0.975 67 S CB 1.241 64.246 63.200 -0.324 0.000 1.111 67 S HN 2.834 nan 8.310 nan 0.000 0.465 68 G N 2.599 111.387 108.800 -0.022 0.000 4.045 68 G HA2 -0.269 3.647 3.960 -0.074 0.000 0.261 68 G HA3 -0.269 3.647 3.960 -0.074 0.000 0.261 68 G C 0.727 175.794 174.900 0.279 0.000 1.772 68 G CA 0.934 46.092 45.100 0.095 0.000 1.264 68 G HN 0.996 nan 8.290 nan 0.000 0.609 69 T N -0.240 114.439 114.554 0.208 0.000 3.115 69 T HA 0.330 4.636 4.350 -0.074 0.000 0.256 69 T C 0.149 175.029 174.700 0.300 0.000 0.970 69 T CA 1.339 63.583 62.100 0.239 0.000 1.010 69 T CB 0.084 69.019 68.868 0.112 0.000 1.151 69 T HN 0.466 nan 8.240 nan 0.000 0.479 70 D N -0.057 120.455 120.400 0.185 0.000 2.175 70 D HA 0.565 5.161 4.640 -0.074 0.000 0.248 70 D C -1.167 175.237 176.300 0.174 0.000 1.047 70 D CA -0.286 53.840 54.000 0.210 0.000 0.883 70 D CB 0.712 41.571 40.800 0.098 0.000 1.180 70 D HN 0.084 nan 8.370 nan 0.000 0.438 71 F N 0.548 120.574 119.950 0.126 0.000 2.626 71 F HA 0.529 5.012 4.527 -0.074 0.000 0.311 71 F C -0.028 175.915 175.800 0.239 0.000 1.088 71 F CA -0.606 57.512 58.000 0.197 0.000 0.949 71 F CB 2.593 41.756 39.000 0.271 0.000 1.322 71 F HN 0.100 nan 8.300 nan 0.000 0.461 72 T N 2.523 117.291 114.554 0.357 0.000 2.912 72 T HA 0.625 4.931 4.350 -0.074 0.000 0.299 72 T C -1.953 172.574 174.700 -0.288 0.000 1.052 72 T CA -0.477 61.664 62.100 0.068 0.000 0.996 72 T CB 1.919 70.780 68.868 -0.011 0.000 1.070 72 T HN 0.430 nan 8.240 nan 0.000 0.465 73 L N 3.073 123.916 121.223 -0.634 0.000 2.349 73 L HA 0.703 4.999 4.340 -0.074 0.000 0.278 73 L C -0.762 175.809 176.870 -0.498 0.000 0.996 73 L CA -0.015 54.257 54.840 -0.945 0.000 0.825 73 L CB 1.680 42.781 42.059 -1.597 0.000 1.243 73 L HN 0.688 nan 8.230 nan 0.000 0.412 74 T N 6.213 120.562 114.554 -0.341 0.000 2.892 74 T HA 0.513 4.819 4.350 -0.074 0.000 0.311 74 T C 0.029 174.636 174.700 -0.155 0.000 1.033 74 T CA -0.126 61.847 62.100 -0.212 0.000 0.991 74 T CB 0.394 69.166 68.868 -0.159 0.000 0.981 74 T HN 0.416 nan 8.240 nan 0.000 0.457 75 I N 3.396 123.873 120.570 -0.155 0.000 2.308 75 I HA 0.076 4.201 4.170 -0.074 0.000 0.293 75 I C 1.774 177.788 176.117 -0.171 0.000 1.078 75 I CA -0.396 60.805 61.300 -0.165 0.000 1.292 75 I CB 0.982 38.887 38.000 -0.158 0.000 1.423 75 I HN 0.734 nan 8.210 nan 0.000 0.493 76 S N 2.893 118.489 115.700 -0.173 0.000 2.420 76 S HA -0.142 4.284 4.470 -0.074 0.000 0.237 76 S C 0.954 175.476 174.600 -0.130 0.000 1.023 76 S CA 0.620 58.739 58.200 -0.136 0.000 0.991 76 S CB -0.061 63.064 63.200 -0.124 0.000 0.792 76 S HN 0.614 nan 8.310 nan 0.000 0.488 77 S N 0.344 115.947 115.700 -0.163 0.000 2.387 77 S HA 0.362 4.787 4.470 -0.074 0.000 0.211 77 S C -0.719 173.797 174.600 -0.141 0.000 1.055 77 S CA -0.655 57.468 58.200 -0.129 0.000 1.133 77 S CB 0.987 64.118 63.200 -0.115 0.000 1.235 77 S HN 0.436 nan 8.310 nan 0.000 0.425 78 V N 4.996 124.848 119.914 -0.103 0.000 2.763 78 V HA 0.446 4.521 4.120 -0.074 0.000 0.306 78 V C -0.531 175.537 176.094 -0.042 0.000 1.059 78 V CA 0.884 63.142 62.300 -0.069 0.000 1.138 78 V CB 1.238 33.045 31.823 -0.028 0.000 0.940 78 V HN 0.830 nan 8.190 nan 0.000 0.489 79 Q N 4.013 123.801 119.800 -0.019 0.000 2.458 79 Q HA 0.572 4.868 4.340 -0.074 0.000 0.282 79 Q C 0.904 176.919 176.000 0.025 0.000 1.106 79 Q CA -0.041 55.758 55.803 -0.007 0.000 0.814 79 Q CB 1.866 30.596 28.738 -0.015 0.000 1.425 79 Q HN 0.851 nan 8.270 nan 0.000 0.437 80 A N 1.616 124.447 122.820 0.018 0.000 1.884 80 A HA -0.261 4.014 4.320 -0.074 0.000 0.219 80 A C 1.417 179.029 177.584 0.047 0.000 1.197 80 A CA 2.207 54.259 52.037 0.025 0.000 0.637 80 A CB -0.558 18.449 19.000 0.011 0.000 0.827 80 A HN 0.786 nan 8.150 nan 0.000 0.450 81 E N 0.372 120.602 120.200 0.049 0.000 2.393 81 E HA -0.211 4.094 4.350 -0.074 0.000 0.201 81 E C 0.225 176.900 176.600 0.125 0.000 1.025 81 E CA 1.378 57.821 56.400 0.072 0.000 0.856 81 E CB -0.559 29.177 29.700 0.059 0.000 0.771 81 E HN 0.645 nan 8.360 nan 0.000 0.526 82 D N 0.168 120.658 120.400 0.150 0.000 2.379 82 D HA 0.130 4.725 4.640 -0.074 0.000 0.208 82 D C 0.467 176.923 176.300 0.261 0.000 1.065 82 D CA -0.066 54.090 54.000 0.260 0.000 0.848 82 D CB 0.359 41.309 40.800 0.250 0.000 0.949 82 D HN 0.148 nan 8.370 nan 0.000 0.509 83 L N 1.629 122.945 121.223 0.156 0.000 2.485 83 L HA 0.425 4.721 4.340 -0.074 0.000 0.279 83 L C 0.257 177.178 176.870 0.086 0.000 1.124 83 L CA -0.034 54.886 54.840 0.133 0.000 0.888 83 L CB -0.013 42.097 42.059 0.084 0.000 1.217 83 L HN -0.069 nan 8.230 nan 0.000 0.464 84 A N 3.389 126.251 122.820 0.070 0.000 2.566 84 A HA 0.594 4.869 4.320 -0.074 0.000 0.290 84 A C -1.073 176.398 177.584 -0.189 0.000 1.071 84 A CA -0.540 51.443 52.037 -0.090 0.000 0.658 84 A CB 1.097 19.975 19.000 -0.204 0.000 1.285 84 A HN 0.151 nan 8.150 nan 0.000 0.427 85 V N 0.907 120.685 119.914 -0.226 0.000 2.583 85 V HA 0.390 4.466 4.120 -0.074 0.000 0.287 85 V C -0.958 174.850 176.094 -0.477 0.000 1.051 85 V CA 0.377 62.528 62.300 -0.249 0.000 1.010 85 V CB 0.382 32.081 31.823 -0.208 0.000 0.988 85 V HN 0.649 nan 8.190 nan 0.000 0.478 86 Y N 3.912 124.153 120.300 -0.098 0.000 2.376 86 Y HA 0.645 5.151 4.550 -0.074 0.000 0.340 86 Y C -0.316 175.587 175.900 0.005 0.000 0.965 86 Y CA -0.584 57.561 58.100 0.075 0.000 1.078 86 Y CB 1.487 40.053 38.460 0.176 0.000 1.193 86 Y HN 0.524 nan 8.280 nan 0.000 0.452 87 Y N 1.113 121.658 120.300 0.408 0.000 2.650 87 Y HA 0.702 5.208 4.550 -0.075 0.000 0.331 87 Y C 0.216 176.154 175.900 0.064 0.000 1.082 87 Y CA -1.256 57.014 58.100 0.284 0.000 1.171 87 Y CB 1.454 40.095 38.460 0.301 0.000 1.326 87 Y HN 0.713 nan 8.280 nan 0.000 0.513 88 c N -0.004 118.569 118.600 -0.044 0.000 2.971 88 c HA 0.859 5.385 4.570 -0.074 0.000 0.310 88 c C -1.127 172.786 174.090 -0.296 0.000 1.285 88 c CA -0.771 55.167 56.329 -0.652 0.000 1.593 88 c CB 1.513 43.315 42.510 -1.180 0.000 2.076 88 c HN 0.898 nan 8.230 nan 0.000 0.472 89 Q N 1.568 121.127 119.800 -0.401 0.000 2.295 89 Q HA 0.316 4.612 4.340 -0.074 0.000 0.268 89 Q C -1.348 174.487 176.000 -0.276 0.000 1.010 89 Q CA -0.243 55.370 55.803 -0.318 0.000 0.856 89 Q CB 1.525 30.007 28.738 -0.426 0.000 1.349 89 Q HN 0.937 nan 8.270 nan 0.000 0.412 90 N N 2.421 121.009 118.700 -0.186 0.000 2.423 90 N HA -0.051 4.644 4.740 -0.074 0.000 0.275 90 N C -0.305 175.184 175.510 -0.036 0.000 1.283 90 N CA 0.696 53.699 53.050 -0.078 0.000 0.932 90 N CB 0.875 39.354 38.487 -0.014 0.000 1.185 90 N HN 0.720 nan 8.380 nan 0.000 0.483 91 D N 2.270 122.704 120.400 0.056 0.000 2.369 91 D HA -0.032 4.563 4.640 -0.074 0.000 0.211 91 D C 0.995 177.397 176.300 0.169 0.000 1.077 91 D CA -0.055 54.009 54.000 0.106 0.000 0.842 91 D CB -0.096 40.799 40.800 0.159 0.000 0.947 91 D HN 0.642 nan 8.370 nan 0.000 0.509 92 Y N 1.396 121.727 120.300 0.052 0.000 2.224 92 Y HA -0.009 4.496 4.550 -0.075 0.000 0.289 92 Y C -0.027 175.808 175.900 -0.108 0.000 1.146 92 Y CA 1.397 59.463 58.100 -0.056 0.000 1.182 92 Y CB 0.048 38.516 38.460 0.013 0.000 0.983 92 Y HN -0.015 nan 8.280 nan 0.000 0.524 93 S N -0.441 115.179 115.700 -0.133 0.000 2.542 93 S HA 0.333 4.759 4.470 -0.074 0.000 0.276 93 S C -1.557 172.985 174.600 -0.095 0.000 1.148 93 S CA -1.235 56.818 58.200 -0.245 0.000 0.886 93 S CB 1.082 64.069 63.200 -0.355 0.000 1.109 93 S HN 0.200 nan 8.310 nan 0.000 0.458 94 N N 2.274 120.918 118.700 -0.095 0.000 2.530 94 N HA 0.526 5.221 4.740 -0.074 0.000 0.273 94 N C -2.658 172.836 175.510 -0.027 0.000 1.173 94 N CA -1.169 51.854 53.050 -0.046 0.000 0.967 94 N CB -0.169 38.291 38.487 -0.044 0.000 1.109 94 N HN 0.492 nan 8.380 nan 0.000 0.453 95 P HA 0.212 nan 4.420 nan 0.000 0.281 95 P C -0.459 176.854 177.300 0.023 0.000 1.252 95 P CA -0.305 62.801 63.100 0.011 0.000 0.778 95 P CB 0.540 32.252 31.700 0.019 0.000 0.895 96 L N 2.945 124.186 121.223 0.029 0.000 2.456 96 L HA 0.223 4.519 4.340 -0.074 0.000 0.277 96 L C 0.932 177.866 176.870 0.106 0.000 1.124 96 L CA -0.058 54.797 54.840 0.025 0.000 0.880 96 L CB -0.461 41.598 42.059 0.000 0.000 1.192 96 L HN 0.441 nan 8.230 nan 0.000 0.463 97 T N -0.484 114.114 114.554 0.073 0.000 2.867 97 T HA 0.678 4.984 4.350 -0.074 0.000 0.282 97 T C -0.317 174.491 174.700 0.180 0.000 1.000 97 T CA -0.656 61.535 62.100 0.152 0.000 1.042 97 T CB 1.342 70.255 68.868 0.074 0.000 0.973 97 T HN 0.073 nan 8.240 nan 0.000 0.465 98 F N 0.465 120.389 119.950 -0.043 0.000 2.509 98 F HA 0.728 5.211 4.527 -0.074 0.000 0.334 98 F C 1.021 176.827 175.800 0.011 0.000 1.060 98 F CA -1.377 56.603 58.000 -0.032 0.000 0.997 98 F CB 1.130 40.071 39.000 -0.099 0.000 1.271 98 F HN 0.926 nan 8.300 nan 0.000 0.488 99 G N -0.200 108.738 108.800 0.230 0.000 2.332 99 G HA2 0.430 4.345 3.960 -0.074 0.000 0.310 99 G HA3 0.430 4.345 3.960 -0.074 0.000 0.310 99 G C 0.914 175.973 174.900 0.266 0.000 1.123 99 G CA -0.215 44.981 45.100 0.161 0.000 0.873 99 G HN 0.934 nan 8.290 nan 0.000 0.460 100 G N 1.043 109.950 108.800 0.180 0.000 2.656 100 G HA2 0.274 4.190 3.960 -0.074 0.000 0.223 100 G HA3 0.274 4.190 3.960 -0.074 0.000 0.223 100 G C 1.021 176.001 174.900 0.134 0.000 1.130 100 G CA 1.294 46.492 45.100 0.163 0.000 0.758 100 G HN 2.035 nan 8.290 nan 0.000 0.608 101 G N -3.626 105.182 108.800 0.013 0.000 2.326 101 G HA2 0.438 4.354 3.960 -0.074 0.000 0.478 101 G HA3 0.438 4.354 3.960 -0.074 0.000 0.478 101 G C -0.944 173.918 174.900 -0.064 0.000 1.551 101 G CA -0.140 44.833 45.100 -0.212 0.000 0.946 101 G HN 0.653 nan 8.290 nan 0.000 0.671 102 T N 1.250 115.773 114.554 -0.050 0.000 2.937 102 T HA 0.561 4.867 4.350 -0.074 0.000 0.297 102 T C -0.288 174.449 174.700 0.062 0.000 0.991 102 T CA -0.632 61.500 62.100 0.053 0.000 0.990 102 T CB 1.697 70.649 68.868 0.140 0.000 0.991 102 T HN 0.713 nan 8.240 nan 0.000 0.440 103 K N 4.392 124.819 120.400 0.046 0.000 2.235 103 K HA 0.545 4.820 4.320 -0.074 0.000 0.266 103 K C -0.600 176.064 176.600 0.106 0.000 0.980 103 K CA -0.760 55.563 56.287 0.059 0.000 0.849 103 K CB 0.778 33.290 32.500 0.019 0.000 1.098 103 K HN 0.511 nan 8.250 nan 0.000 0.445 104 L N 3.749 125.067 121.223 0.159 0.000 2.367 104 L HA 0.276 4.571 4.340 -0.074 0.000 0.275 104 L C -0.170 176.778 176.870 0.129 0.000 1.129 104 L CA 0.160 55.093 54.840 0.156 0.000 0.839 104 L CB 0.906 43.097 42.059 0.220 0.000 1.133 104 L HN 0.757 nan 8.230 nan 0.000 0.453 105 E N 3.072 123.354 120.200 0.136 0.000 2.291 105 E HA 0.359 4.665 4.350 -0.074 0.000 0.276 105 E C -1.248 175.451 176.600 0.165 0.000 0.896 105 E CA -0.650 55.849 56.400 0.164 0.000 0.774 105 E CB 2.600 32.443 29.700 0.238 0.000 1.227 105 E HN 0.475 nan 8.360 nan 0.000 0.413 106 L N 0.999 122.297 121.223 0.124 0.000 2.334 106 L HA 0.565 4.860 4.340 -0.074 0.000 0.277 106 L C -0.369 176.557 176.870 0.093 0.000 1.075 106 L CA -0.806 54.088 54.840 0.090 0.000 0.804 106 L CB 0.869 42.946 42.059 0.029 0.000 1.174 106 L HN 0.301 nan 8.230 nan 0.000 0.438 107 K N 3.517 123.970 120.400 0.089 0.000 2.561 107 K HA 0.109 4.385 4.320 -0.074 0.000 0.280 107 K C -0.319 176.174 176.600 -0.179 0.000 0.975 107 K CA 0.322 56.640 56.287 0.051 0.000 1.024 107 K CB 0.389 32.921 32.500 0.054 0.000 0.883 107 K HN 0.624 nan 8.250 nan 0.000 0.496 108 R N 0.185 120.416 120.500 -0.449 0.000 2.781 108 R HA 0.465 4.760 4.340 -0.074 0.000 0.269 108 R C -1.461 174.647 176.300 -0.321 0.000 1.025 108 R CA -0.730 55.047 56.100 -0.539 0.000 0.914 108 R CB 1.859 31.574 30.300 -0.974 0.000 1.236 108 R HN 0.715 nan 8.270 nan 0.000 0.465 109 A N 1.168 123.893 122.820 -0.159 0.000 2.371 109 A HA 0.203 4.478 4.320 -0.074 0.000 0.257 109 A C -0.458 177.194 177.584 0.114 0.000 1.089 109 A CA -0.272 51.768 52.037 0.006 0.000 0.794 109 A CB 0.231 19.237 19.000 0.009 0.000 1.029 109 A HN 0.681 nan 8.150 nan 0.000 0.488 110 D N 0.532 121.072 120.400 0.233 0.000 2.648 110 D HA 0.305 4.900 4.640 -0.074 0.000 0.229 110 D C 0.202 176.640 176.300 0.230 0.000 1.119 110 D CA 1.758 55.942 54.000 0.308 0.000 0.850 110 D CB 0.536 41.474 40.800 0.230 0.000 1.169 110 D HN 0.742 nan 8.370 nan 0.000 0.489 111 A N 1.509 124.494 122.820 0.274 0.000 2.515 111 A HA 0.714 4.989 4.320 -0.074 0.000 0.298 111 A C -0.859 176.765 177.584 0.066 0.000 1.059 111 A CA -0.541 51.590 52.037 0.156 0.000 0.698 111 A CB 1.853 20.939 19.000 0.143 0.000 1.289 111 A HN 0.528 nan 8.150 nan 0.000 0.404 112 A N 2.199 125.003 122.820 -0.026 0.000 2.306 112 A HA 0.908 5.183 4.320 -0.074 0.000 0.330 112 A C -2.522 175.004 177.584 -0.096 0.000 1.146 112 A CA -1.833 50.088 52.037 -0.194 0.000 0.827 112 A CB 0.321 19.274 19.000 -0.078 0.000 1.178 112 A HN 0.633 nan 8.150 nan 0.000 0.490 113 P HA 0.178 nan 4.420 nan 0.000 0.272 113 P C -0.508 176.804 177.300 0.020 0.000 1.223 113 P CA 0.159 63.278 63.100 0.032 0.000 0.784 113 P CB 0.579 32.257 31.700 -0.037 0.000 0.923 114 T N 1.600 116.192 114.554 0.065 0.000 3.145 114 T HA 0.250 4.555 4.350 -0.074 0.000 0.362 114 T C 0.357 175.100 174.700 0.071 0.000 1.340 114 T CA -0.395 61.736 62.100 0.051 0.000 1.069 114 T CB -0.284 68.618 68.868 0.057 0.000 1.129 114 T HN 0.095 nan 8.240 nan 0.000 0.585 115 V N 3.146 123.078 119.914 0.029 0.000 2.843 115 V HA 0.359 4.435 4.120 -0.074 0.000 0.305 115 V C 0.446 176.574 176.094 0.056 0.000 1.065 115 V CA -0.082 62.231 62.300 0.021 0.000 1.116 115 V CB 0.970 32.759 31.823 -0.056 0.000 0.968 115 V HN 0.899 nan 8.190 nan 0.000 0.487 116 S N 4.444 120.209 115.700 0.108 0.000 2.603 116 S HA 0.564 4.990 4.470 -0.074 0.000 0.274 116 S C -0.709 173.930 174.600 0.065 0.000 1.168 116 S CA -0.435 57.827 58.200 0.103 0.000 0.963 116 S CB 1.564 64.966 63.200 0.336 0.000 1.078 116 S HN 0.684 nan 8.310 nan 0.000 0.477 117 I N 2.608 123.077 120.570 -0.168 0.000 2.525 117 I HA 0.774 4.899 4.170 -0.074 0.000 0.301 117 I C -1.833 174.001 176.117 -0.472 0.000 0.992 117 I CA -1.031 60.221 61.300 -0.080 0.000 1.162 117 I CB 0.944 38.990 38.000 0.077 0.000 1.332 117 I HN 0.610 nan 8.210 nan 0.000 0.458 118 F N 5.832 125.750 119.950 -0.054 0.000 2.574 118 F HA 0.517 4.995 4.527 -0.082 0.000 0.313 118 F C -2.413 173.186 175.800 -0.335 0.000 1.130 118 F CA -1.904 55.990 58.000 -0.177 0.000 0.936 118 F CB 1.617 40.556 39.000 -0.102 0.000 1.219 118 F HN 0.246 nan 8.300 nan 0.000 0.445 119 P HA 0.181 nan 4.420 nan 0.000 0.274 119 P C -2.495 174.676 177.300 -0.214 0.000 1.237 119 P CA -1.037 61.739 63.100 -0.540 0.000 0.793 119 P CB 0.103 31.425 31.700 -0.629 0.000 0.977 120 P HA -0.025 nan 4.420 nan 0.000 0.265 120 P C -0.159 177.040 177.300 -0.169 0.000 1.193 120 P CA 0.326 63.276 63.100 -0.251 0.000 0.765 120 P CB 0.144 31.579 31.700 -0.441 0.000 0.823 121 S N 1.251 116.882 115.700 -0.114 0.000 2.572 121 S HA 0.030 4.455 4.470 -0.074 0.000 0.279 121 S C 1.702 176.255 174.600 -0.078 0.000 1.341 121 S CA 0.126 58.283 58.200 -0.072 0.000 1.043 121 S CB 0.286 63.457 63.200 -0.049 0.000 0.887 121 S HN 0.563 nan 8.310 nan 0.000 0.516 122 S N 1.960 117.630 115.700 -0.049 0.000 2.365 122 S HA -0.255 4.170 4.470 -0.074 0.000 0.225 122 S C 1.661 176.235 174.600 -0.042 0.000 1.039 122 S CA 1.355 59.532 58.200 -0.039 0.000 1.033 122 S CB -0.990 62.202 63.200 -0.014 0.000 0.887 122 S HN 0.860 nan 8.310 nan 0.000 0.447 123 E N 1.780 121.959 120.200 -0.035 0.000 2.136 123 E HA -0.336 3.969 4.350 -0.074 0.000 0.202 123 E C 2.144 178.718 176.600 -0.043 0.000 1.019 123 E CA 1.918 58.299 56.400 -0.032 0.000 0.819 123 E CB -0.925 28.759 29.700 -0.027 0.000 0.739 123 E HN 0.876 nan 8.360 nan 0.000 0.458 124 Q N 0.822 120.584 119.800 -0.063 0.000 1.967 124 Q HA -0.126 4.170 4.340 -0.074 0.000 0.202 124 Q C 2.575 178.527 176.000 -0.080 0.000 0.985 124 Q CA 1.499 57.255 55.803 -0.079 0.000 0.839 124 Q CB -0.210 28.460 28.738 -0.114 0.000 0.906 124 Q HN 0.308 nan 8.270 nan 0.000 0.423 125 L N 0.406 121.569 121.223 -0.100 0.000 2.137 125 L HA -0.223 4.073 4.340 -0.074 0.000 0.213 125 L C 2.270 179.118 176.870 -0.035 0.000 1.085 125 L CA 1.636 56.427 54.840 -0.081 0.000 0.760 125 L CB -0.629 41.380 42.059 -0.085 0.000 0.893 125 L HN 0.380 nan 8.230 nan 0.000 0.434 126 T N -2.108 112.429 114.554 -0.028 0.000 3.139 126 T HA -0.105 4.201 4.350 -0.074 0.000 0.267 126 T C 1.739 176.430 174.700 -0.015 0.000 1.164 126 T CA 1.151 63.242 62.100 -0.014 0.000 1.075 126 T CB -0.207 68.653 68.868 -0.013 0.000 0.904 126 T HN 0.550 nan 8.240 nan 0.000 0.540 127 S N -0.255 115.432 115.700 -0.023 0.000 2.559 127 S HA 0.482 4.908 4.470 -0.074 0.000 0.226 127 S C 1.570 176.159 174.600 -0.018 0.000 1.030 127 S CA 0.463 58.652 58.200 -0.020 0.000 0.956 127 S CB 0.369 63.554 63.200 -0.025 0.000 0.900 127 S HN 0.668 nan 8.310 nan 0.000 0.510 128 G N -0.102 108.686 108.800 -0.020 0.000 2.138 128 G HA2 0.115 4.030 3.960 -0.074 0.000 0.193 128 G HA3 0.115 4.030 3.960 -0.074 0.000 0.193 128 G C 0.258 175.143 174.900 -0.024 0.000 0.998 128 G CA -0.265 44.828 45.100 -0.013 0.000 0.668 128 G HN 1.189 nan 8.290 nan 0.000 0.516 129 G N -1.207 107.562 108.800 -0.052 0.000 2.569 129 G HA2 0.940 4.855 3.960 -0.074 0.000 0.300 129 G HA3 0.940 4.855 3.960 -0.074 0.000 0.300 129 G C -0.505 174.311 174.900 -0.140 0.000 1.269 129 G CA -0.141 44.916 45.100 -0.073 0.000 0.959 129 G HN 1.736 nan 8.290 nan 0.000 0.478 130 A N 0.589 123.299 122.820 -0.183 0.000 2.768 130 A HA 0.649 4.925 4.320 -0.074 0.000 0.298 130 A C -0.296 177.099 177.584 -0.316 0.000 1.159 130 A CA -0.453 51.365 52.037 -0.365 0.000 0.783 130 A CB 0.652 19.254 19.000 -0.664 0.000 1.333 130 A HN 0.816 nan 8.150 nan 0.000 0.412 131 S N 1.006 116.550 115.700 -0.260 0.000 2.457 131 S HA 0.503 4.928 4.470 -0.074 0.000 0.289 131 S C 0.109 174.578 174.600 -0.218 0.000 1.163 131 S CA -0.504 57.563 58.200 -0.221 0.000 1.078 131 S CB 1.394 64.497 63.200 -0.162 0.000 0.987 131 S HN 0.594 nan 8.310 nan 0.000 0.482 132 V N 4.236 124.000 119.914 -0.249 0.000 2.383 132 V HA 0.287 4.362 4.120 -0.074 0.000 0.275 132 V C -0.032 176.053 176.094 -0.015 0.000 1.036 132 V CA -0.659 61.576 62.300 -0.110 0.000 0.889 132 V CB 1.239 33.008 31.823 -0.090 0.000 0.985 132 V HN 0.680 nan 8.190 nan 0.000 0.459 133 V N 4.584 124.537 119.914 0.066 0.000 2.383 133 V HA 0.265 4.340 4.120 -0.074 0.000 0.275 133 V C 0.079 176.239 176.094 0.110 0.000 1.036 133 V CA -0.335 61.947 62.300 -0.030 0.000 0.889 133 V CB 1.375 32.971 31.823 -0.380 0.000 0.985 133 V HN 1.004 nan 8.190 nan 0.000 0.459 134 c N 7.399 126.082 118.600 0.139 0.000 2.294 134 c HA 0.619 5.144 4.570 -0.074 0.000 0.319 134 c C -0.013 174.035 174.090 -0.071 0.000 1.164 134 c CA -0.915 55.452 56.329 0.063 0.000 1.497 134 c CB -1.099 41.322 42.510 -0.148 0.000 2.061 134 c HN 0.671 nan 8.230 nan 0.000 0.438 135 F N 4.095 124.175 119.950 0.217 0.000 2.440 135 F HA 0.574 5.059 4.527 -0.070 0.000 0.323 135 F C 0.388 176.234 175.800 0.078 0.000 1.192 135 F CA -0.340 57.738 58.000 0.131 0.000 1.252 135 F CB 0.577 39.663 39.000 0.144 0.000 1.214 135 F HN 0.322 nan 8.300 nan 0.000 0.578 136 L N 2.598 123.988 121.223 0.280 0.000 2.617 136 L HA 0.311 4.606 4.340 -0.074 0.000 0.259 136 L C -1.245 175.793 176.870 0.281 0.000 0.995 136 L CA 0.047 54.981 54.840 0.157 0.000 0.899 136 L CB 0.992 43.041 42.059 -0.016 0.000 1.181 136 L HN 0.606 nan 8.230 nan 0.000 0.437 137 N N 2.447 121.286 118.700 0.232 0.000 2.335 137 N HA 0.538 5.234 4.740 -0.074 0.000 0.304 137 N C -0.094 175.520 175.510 0.175 0.000 1.135 137 N CA -0.874 52.293 53.050 0.194 0.000 0.817 137 N CB 1.185 39.730 38.487 0.098 0.000 1.294 137 N HN 0.434 nan 8.380 nan 0.000 0.497 138 N N 0.024 118.760 118.700 0.060 0.000 2.828 138 N HA -0.170 4.526 4.740 -0.074 0.000 0.248 138 N C -0.593 174.958 175.510 0.067 0.000 1.044 138 N CA 0.794 53.854 53.050 0.015 0.000 0.851 138 N CB -1.426 37.079 38.487 0.030 0.000 1.136 138 N HN 0.480 nan 8.380 nan 0.000 0.572 139 F N 0.260 120.243 119.950 0.054 0.000 2.535 139 F HA 0.509 4.991 4.527 -0.075 0.000 0.332 139 F C 0.380 176.354 175.800 0.290 0.000 1.208 139 F CA -0.736 57.279 58.000 0.024 0.000 1.330 139 F CB 0.180 39.093 39.000 -0.145 0.000 1.167 139 F HN 0.090 nan 8.300 nan 0.000 0.597 140 Y N 1.269 121.782 120.300 0.355 0.000 2.436 140 Y HA 0.457 4.962 4.550 -0.075 0.000 0.327 140 Y C -3.001 173.222 175.900 0.539 0.000 1.138 140 Y CA -2.603 55.752 58.100 0.425 0.000 1.042 140 Y CB 1.875 40.471 38.460 0.227 0.000 1.302 140 Y HN 0.400 nan 8.280 nan 0.000 0.439 141 P HA 0.179 nan 4.420 nan 0.000 0.288 141 P C 0.110 177.448 177.300 0.064 0.000 1.291 141 P CA -0.037 62.789 63.100 -0.456 0.000 0.766 141 P CB 0.830 32.326 31.700 -0.341 0.000 1.242 142 K N -0.330 119.962 120.400 -0.181 0.000 2.305 142 K HA -0.029 4.246 4.320 -0.074 0.000 0.199 142 K C -0.292 176.471 176.600 0.272 0.000 1.047 142 K CA 0.575 56.845 56.287 -0.028 0.000 0.976 142 K CB -0.311 31.814 32.500 -0.626 0.000 0.765 142 K HN 0.496 nan 8.250 nan 0.000 0.474 143 D N 1.757 122.176 120.400 0.033 0.000 2.357 143 D HA 0.011 4.607 4.640 -0.074 0.000 0.265 143 D C -0.239 176.048 176.300 -0.022 0.000 1.334 143 D CA 0.462 54.469 54.000 0.012 0.000 0.984 143 D CB 0.217 40.965 40.800 -0.087 0.000 1.077 143 D HN 0.163 nan 8.370 nan 0.000 0.514 144 I N 1.279 121.910 120.570 0.102 0.000 2.686 144 I HA 0.196 4.322 4.170 -0.074 0.000 0.295 144 I C -0.350 175.741 176.117 -0.044 0.000 1.114 144 I CA -0.920 60.346 61.300 -0.057 0.000 1.038 144 I CB 1.972 39.761 38.000 -0.351 0.000 1.238 144 I HN 0.323 nan 8.210 nan 0.000 0.420 145 N N 5.661 124.311 118.700 -0.083 0.000 2.447 145 N HA 0.713 5.409 4.740 -0.074 0.000 0.271 145 N C -1.712 173.706 175.510 -0.154 0.000 1.226 145 N CA -0.534 52.472 53.050 -0.075 0.000 0.980 145 N CB 1.863 40.318 38.487 -0.053 0.000 1.206 145 N HN 0.341 nan 8.380 nan 0.000 0.558 146 V N -0.107 119.724 119.914 -0.139 0.000 2.891 146 V HA 0.386 4.461 4.120 -0.074 0.000 0.304 146 V C -1.011 174.987 176.094 -0.161 0.000 1.171 146 V CA -0.845 61.326 62.300 -0.214 0.000 0.943 146 V CB 1.961 33.632 31.823 -0.254 0.000 1.037 146 V HN 0.767 nan 8.190 nan 0.000 0.427 147 K N 3.038 123.313 120.400 -0.209 0.000 2.613 147 K HA 0.395 4.670 4.320 -0.074 0.000 0.248 147 K C -1.647 174.908 176.600 -0.076 0.000 0.959 147 K CA -0.485 55.755 56.287 -0.079 0.000 0.855 147 K CB 1.369 33.841 32.500 -0.047 0.000 1.143 147 K HN 0.640 nan 8.250 nan 0.000 0.437 148 W N 2.964 124.264 121.300 0.001 0.000 2.237 148 W HA 0.329 4.955 4.660 -0.058 0.000 0.335 148 W C 0.108 176.627 176.519 0.001 0.000 1.230 148 W CA -0.202 57.151 57.345 0.014 0.000 1.253 148 W CB 0.931 30.409 29.460 0.029 0.000 1.129 148 W HN 0.225 nan 8.180 nan 0.000 0.590 149 K N 3.135 123.713 120.400 0.297 0.000 2.588 149 K HA 0.341 4.616 4.320 -0.074 0.000 0.250 149 K C -1.258 175.380 176.600 0.065 0.000 0.972 149 K CA -0.637 55.722 56.287 0.120 0.000 0.821 149 K CB 1.563 34.090 32.500 0.045 0.000 1.249 149 K HN 0.311 nan 8.250 nan 0.000 0.442 150 I N 3.357 123.894 120.570 -0.056 0.000 2.306 150 I HA 0.120 4.246 4.170 -0.074 0.000 0.288 150 I C -0.271 175.693 176.117 -0.255 0.000 1.036 150 I CA -0.136 60.981 61.300 -0.305 0.000 1.221 150 I CB 0.690 38.406 38.000 -0.473 0.000 1.385 150 I HN 0.730 nan 8.210 nan 0.000 0.472 151 D N 5.407 125.642 120.400 -0.274 0.000 2.835 151 D HA -0.166 4.429 4.640 -0.074 0.000 0.230 151 D C 1.137 177.379 176.300 -0.097 0.000 1.130 151 D CA 1.263 55.159 54.000 -0.173 0.000 0.738 151 D CB -0.841 39.890 40.800 -0.116 0.000 1.090 151 D HN 1.106 nan 8.370 nan 0.000 0.433 152 G N -1.127 107.625 108.800 -0.081 0.000 2.347 152 G HA2 -0.351 3.564 3.960 -0.074 0.000 0.247 152 G HA3 -0.351 3.564 3.960 -0.074 0.000 0.247 152 G C 0.527 175.407 174.900 -0.034 0.000 1.037 152 G CA 0.622 45.693 45.100 -0.048 0.000 0.622 152 G HN 0.569 nan 8.290 nan 0.000 0.521 153 S N 1.306 116.984 115.700 -0.037 0.000 2.580 153 S HA 0.471 4.896 4.470 -0.074 0.000 0.274 153 S C 0.358 174.952 174.600 -0.010 0.000 1.329 153 S CA -0.400 57.788 58.200 -0.020 0.000 1.036 153 S CB 1.799 64.990 63.200 -0.016 0.000 0.919 153 S HN 0.478 nan 8.310 nan 0.000 0.515 154 E N 0.628 120.831 120.200 0.005 0.000 2.392 154 E HA 0.310 4.615 4.350 -0.074 0.000 0.256 154 E C -0.177 176.443 176.600 0.034 0.000 1.145 154 E CA -0.259 56.156 56.400 0.026 0.000 0.929 154 E CB 0.581 30.295 29.700 0.024 0.000 0.998 154 E HN 0.292 nan 8.360 nan 0.000 0.442 155 R N 0.999 121.540 120.500 0.069 0.000 2.604 155 R HA 0.115 4.410 4.340 -0.074 0.000 0.281 155 R C -0.382 175.972 176.300 0.090 0.000 1.020 155 R CA -0.240 55.902 56.100 0.069 0.000 0.899 155 R CB 1.343 31.700 30.300 0.095 0.000 1.205 155 R HN 0.444 nan 8.270 nan 0.000 0.450 156 Q N 1.464 121.295 119.800 0.052 0.000 2.563 156 Q HA 0.369 4.665 4.340 -0.074 0.000 0.236 156 Q C -0.710 175.306 176.000 0.026 0.000 0.792 156 Q CA 0.527 56.362 55.803 0.054 0.000 0.960 156 Q CB 0.628 29.394 28.738 0.046 0.000 1.304 156 Q HN 0.667 nan 8.270 nan 0.000 0.566 157 N N 0.917 119.621 118.700 0.007 0.000 2.497 157 N HA 0.375 5.070 4.740 -0.074 0.000 0.271 157 N C 0.369 175.860 175.510 -0.031 0.000 1.142 157 N CA 1.204 54.252 53.050 -0.005 0.000 0.965 157 N CB 1.072 39.556 38.487 -0.003 0.000 1.077 157 N HN 0.543 nan 8.380 nan 0.000 0.462 158 G N 0.433 109.212 108.800 -0.036 0.000 2.163 158 G HA2 -0.233 3.682 3.960 -0.074 0.000 0.213 158 G HA3 -0.233 3.682 3.960 -0.074 0.000 0.213 158 G C -0.290 174.546 174.900 -0.107 0.000 0.991 158 G CA -0.393 44.664 45.100 -0.071 0.000 0.653 158 G HN 0.452 nan 8.290 nan 0.000 0.518 159 V N 1.625 121.502 119.914 -0.061 0.000 2.364 159 V HA 0.708 4.783 4.120 -0.074 0.000 0.272 159 V C 0.201 176.316 176.094 0.035 0.000 1.036 159 V CA -0.785 61.499 62.300 -0.027 0.000 0.880 159 V CB 1.475 33.362 31.823 0.108 0.000 0.991 159 V HN 0.364 nan 8.190 nan 0.000 0.460 160 L N 5.617 126.861 121.223 0.034 0.000 2.334 160 L HA 0.704 4.999 4.340 -0.074 0.000 0.276 160 L C -0.507 176.425 176.870 0.103 0.000 1.014 160 L CA -0.232 54.644 54.840 0.061 0.000 0.815 160 L CB 1.904 43.984 42.059 0.036 0.000 1.268 160 L HN 0.589 nan 8.230 nan 0.000 0.428 161 N N 2.513 121.291 118.700 0.130 0.000 2.504 161 N HA 0.409 5.104 4.740 -0.074 0.000 0.280 161 N C -1.247 174.381 175.510 0.195 0.000 1.052 161 N CA -0.431 52.717 53.050 0.164 0.000 0.887 161 N CB 1.785 40.385 38.487 0.189 0.000 1.323 161 N HN 0.590 nan 8.380 nan 0.000 0.509 162 S N 0.984 116.797 115.700 0.190 0.000 2.616 162 S HA 0.527 4.953 4.470 -0.074 0.000 0.277 162 S C -0.665 174.130 174.600 0.325 0.000 1.234 162 S CA -0.782 57.558 58.200 0.233 0.000 1.028 162 S CB 1.747 65.059 63.200 0.186 0.000 0.988 162 S HN 0.486 nan 8.310 nan 0.000 0.522 163 W N 2.078 123.456 121.300 0.130 0.000 2.950 163 W HA 0.469 5.085 4.660 -0.074 0.000 0.340 163 W C -0.246 176.351 176.519 0.131 0.000 1.139 163 W CA -0.724 56.714 57.345 0.155 0.000 1.188 163 W CB 1.904 31.449 29.460 0.142 0.000 1.426 163 W HN 0.852 nan 8.180 nan 0.000 0.531 164 T N 0.147 115.059 114.554 0.598 0.000 2.910 164 T HA 0.346 4.651 4.350 -0.074 0.000 0.279 164 T C -0.065 174.851 174.700 0.361 0.000 0.989 164 T CA -0.557 61.753 62.100 0.351 0.000 0.968 164 T CB 1.809 70.812 68.868 0.225 0.000 1.135 164 T HN 0.252 nan 8.240 nan 0.000 0.562 165 D N -0.187 120.349 120.400 0.226 0.000 2.447 165 D HA 0.154 4.750 4.640 -0.074 0.000 0.265 165 D C 0.151 176.562 176.300 0.185 0.000 1.250 165 D CA -0.365 53.769 54.000 0.223 0.000 1.046 165 D CB 0.824 41.691 40.800 0.111 0.000 1.095 165 D HN 0.603 nan 8.370 nan 0.000 0.555 166 Q N 0.469 120.269 119.800 0.001 0.000 2.392 166 Q HA 0.072 4.367 4.340 -0.074 0.000 0.262 166 Q C -0.999 174.870 176.000 -0.218 0.000 1.003 166 Q CA 0.020 55.521 55.803 -0.503 0.000 0.888 166 Q CB 0.722 29.203 28.738 -0.429 0.000 1.260 166 Q HN 0.287 nan 8.270 nan 0.000 0.435 167 D N 0.253 120.508 120.400 -0.241 0.000 2.175 167 D HA 0.139 4.735 4.640 -0.074 0.000 0.248 167 D C 0.419 176.651 176.300 -0.113 0.000 1.047 167 D CA -0.247 53.677 54.000 -0.128 0.000 0.883 167 D CB 1.222 41.954 40.800 -0.112 0.000 1.180 167 D HN 0.556 nan 8.370 nan 0.000 0.438 168 S N 3.041 118.698 115.700 -0.071 0.000 2.406 168 S HA -0.186 4.240 4.470 -0.074 0.000 0.228 168 S C 1.741 176.308 174.600 -0.056 0.000 1.020 168 S CA 0.874 59.041 58.200 -0.055 0.000 0.965 168 S CB -0.233 62.946 63.200 -0.034 0.000 0.798 168 S HN 0.602 nan 8.310 nan 0.000 0.488 169 K N 3.026 123.393 120.400 -0.055 0.000 2.031 169 K HA -0.122 4.153 4.320 -0.074 0.000 0.205 169 K C 0.923 177.485 176.600 -0.063 0.000 1.049 169 K CA 1.926 58.182 56.287 -0.051 0.000 0.939 169 K CB -0.206 32.268 32.500 -0.044 0.000 0.717 169 K HN 0.497 nan 8.250 nan 0.000 0.438 170 D N -1.855 118.497 120.400 -0.079 0.000 2.527 170 D HA 0.149 4.744 4.640 -0.074 0.000 0.224 170 D C -0.608 175.610 176.300 -0.136 0.000 1.217 170 D CA 0.043 53.987 54.000 -0.093 0.000 0.819 170 D CB 0.426 41.182 40.800 -0.074 0.000 1.061 170 D HN 0.094 nan 8.370 nan 0.000 0.515 171 S N -0.955 114.647 115.700 -0.164 0.000 3.587 171 S HA -0.166 4.259 4.470 -0.074 0.000 0.337 171 S C 0.229 174.683 174.600 -0.243 0.000 1.119 171 S CA 0.994 59.055 58.200 -0.231 0.000 0.976 171 S CB -2.230 60.813 63.200 -0.262 0.000 0.922 171 S HN 0.568 nan 8.310 nan 0.000 0.503 172 T N 0.319 114.732 114.554 -0.235 0.000 2.945 172 T HA 0.706 5.011 4.350 -0.074 0.000 0.286 172 T C -0.429 174.058 174.700 -0.355 0.000 1.025 172 T CA -0.302 61.704 62.100 -0.157 0.000 1.039 172 T CB 0.689 69.500 68.868 -0.094 0.000 1.068 172 T HN 0.236 nan 8.240 nan 0.000 0.497 173 Y N -0.058 120.120 120.300 -0.204 0.000 2.630 173 Y HA 0.689 5.194 4.550 -0.075 0.000 0.337 173 Y C 0.496 175.990 175.900 -0.677 0.000 1.051 173 Y CA -0.861 57.057 58.100 -0.303 0.000 1.121 173 Y CB 2.002 40.359 38.460 -0.173 0.000 1.299 173 Y HN 0.497 nan 8.280 nan 0.000 0.498 174 S N 1.348 116.931 115.700 -0.196 0.000 2.564 174 S HA 0.698 5.123 4.470 -0.074 0.000 0.274 174 S C -1.414 173.196 174.600 0.017 0.000 1.124 174 S CA -0.847 57.298 58.200 -0.091 0.000 0.869 174 S CB 2.086 65.298 63.200 0.021 0.000 1.105 174 S HN 0.629 nan 8.310 nan 0.000 0.472 175 M N 1.812 121.491 119.600 0.132 0.000 2.518 175 M HA 0.697 5.132 4.480 -0.074 0.000 0.300 175 M C -1.371 174.984 176.300 0.092 0.000 1.175 175 M CA -0.196 55.049 55.300 -0.091 0.000 0.890 175 M CB 2.169 34.506 32.600 -0.439 0.000 1.710 175 M HN 0.552 nan 8.290 nan 0.000 0.453 176 S N 1.970 117.736 115.700 0.110 0.000 2.707 176 S HA 0.721 5.147 4.470 -0.074 0.000 0.303 176 S C -1.475 173.179 174.600 0.090 0.000 1.132 176 S CA -0.554 57.732 58.200 0.143 0.000 1.046 176 S CB 1.165 64.509 63.200 0.239 0.000 1.004 176 S HN 0.736 nan 8.310 nan 0.000 0.483 177 S N 3.057 118.814 115.700 0.095 0.000 2.475 177 S HA 0.735 5.160 4.470 -0.074 0.000 0.298 177 S C -0.420 174.411 174.600 0.384 0.000 1.119 177 S CA -0.664 57.683 58.200 0.246 0.000 1.085 177 S CB 1.703 65.047 63.200 0.241 0.000 1.028 177 S HN 0.754 nan 8.310 nan 0.000 0.489 178 T N 2.308 117.025 114.554 0.272 0.000 2.971 178 T HA 0.524 4.829 4.350 -0.074 0.000 0.304 178 T C -1.610 172.944 174.700 -0.244 0.000 1.038 178 T CA -0.572 61.555 62.100 0.046 0.000 1.007 178 T CB 0.721 69.572 68.868 -0.028 0.000 1.055 178 T HN 0.440 nan 8.240 nan 0.000 0.451 179 L N 5.086 125.885 121.223 -0.707 0.000 2.280 179 L HA 0.667 4.963 4.340 -0.074 0.000 0.287 179 L C -0.211 176.405 176.870 -0.425 0.000 1.023 179 L CA 0.090 54.484 54.840 -0.743 0.000 0.819 179 L CB 1.518 42.832 42.059 -1.241 0.000 1.212 179 L HN 0.687 nan 8.230 nan 0.000 0.420 180 T N 6.481 120.883 114.554 -0.253 0.000 2.770 180 T HA 0.575 4.881 4.350 -0.074 0.000 0.297 180 T C -0.027 174.602 174.700 -0.119 0.000 0.997 180 T CA -0.249 61.749 62.100 -0.168 0.000 0.949 180 T CB 0.446 69.244 68.868 -0.117 0.000 0.941 180 T HN 0.389 nan 8.240 nan 0.000 0.457 181 L N 2.078 123.249 121.223 -0.087 0.000 2.299 181 L HA 0.679 4.975 4.340 -0.074 0.000 0.268 181 L C 1.172 178.041 176.870 -0.002 0.000 1.012 181 L CA -1.220 53.613 54.840 -0.011 0.000 0.816 181 L CB 1.122 43.228 42.059 0.079 0.000 1.355 181 L HN 0.573 nan 8.230 nan 0.000 0.457 182 T N -3.641 110.938 114.554 0.041 0.000 2.862 182 T HA 0.204 4.509 4.350 -0.074 0.000 0.276 182 T C 0.762 175.510 174.700 0.081 0.000 0.974 182 T CA -0.674 61.447 62.100 0.035 0.000 0.966 182 T CB 1.363 70.255 68.868 0.040 0.000 1.072 182 T HN 0.605 nan 8.240 nan 0.000 0.538 183 K N 0.447 120.882 120.400 0.059 0.000 2.026 183 K HA -0.192 4.083 4.320 -0.074 0.000 0.208 183 K C 1.526 178.234 176.600 0.180 0.000 1.048 183 K CA 2.169 58.521 56.287 0.109 0.000 0.929 183 K CB -0.551 31.982 32.500 0.055 0.000 0.713 183 K HN 0.709 nan 8.250 nan 0.000 0.439 184 D N 0.178 120.650 120.400 0.119 0.000 2.092 184 D HA -0.225 4.370 4.640 -0.074 0.000 0.193 184 D C 1.862 178.244 176.300 0.136 0.000 0.994 184 D CA 1.750 55.814 54.000 0.106 0.000 0.828 184 D CB -0.056 40.785 40.800 0.069 0.000 0.963 184 D HN 0.408 nan 8.370 nan 0.000 0.450 185 E N -0.492 119.802 120.200 0.156 0.000 2.106 185 E HA -0.237 4.069 4.350 -0.074 0.000 0.192 185 E C 1.902 178.683 176.600 0.302 0.000 0.984 185 E CA 0.659 57.184 56.400 0.207 0.000 0.806 185 E CB -0.352 29.446 29.700 0.163 0.000 0.750 185 E HN 0.439 nan 8.360 nan 0.000 0.458 186 Y N 1.411 121.810 120.300 0.165 0.000 2.165 186 Y HA -0.186 4.362 4.550 -0.004 0.000 0.286 186 Y C 1.382 177.437 175.900 0.258 0.000 1.155 186 Y CA 2.356 60.580 58.100 0.207 0.000 1.164 186 Y CB 0.047 38.556 38.460 0.082 0.000 0.978 186 Y HN 0.143 nan 8.280 nan 0.000 0.513 187 E N -0.030 120.265 120.200 0.157 0.000 2.489 187 E HA -0.020 4.285 4.350 -0.074 0.000 0.193 187 E C 1.071 177.671 176.600 0.000 0.000 1.057 187 E CA 0.149 56.589 56.400 0.065 0.000 0.866 187 E CB -0.043 29.732 29.700 0.124 0.000 0.916 187 E HN 0.519 nan 8.360 nan 0.000 0.500 188 R N 0.839 121.331 120.500 -0.013 0.000 2.752 188 R HA 0.160 4.455 4.340 -0.074 0.000 0.279 188 R C -0.166 175.841 176.300 -0.488 0.000 1.212 188 R CA 0.101 56.093 56.100 -0.180 0.000 1.169 188 R CB -0.081 30.124 30.300 -0.159 0.000 1.286 188 R HN 0.079 nan 8.270 nan 0.000 0.564 189 H N -0.634 118.358 119.070 -0.130 0.000 2.990 189 H HA 0.269 4.776 4.556 -0.081 0.000 0.343 189 H C -0.585 174.576 175.328 -0.278 0.000 1.270 189 H CA -0.800 55.104 56.048 -0.240 0.000 1.118 189 H CB 2.210 31.782 29.762 -0.317 0.000 1.861 189 H HN 0.089 nan 8.280 nan 0.000 0.544 190 N N -0.306 118.238 118.700 -0.261 0.000 3.411 190 N HA -0.065 4.631 4.740 -0.074 0.000 0.236 190 N C 0.210 175.531 175.510 -0.314 0.000 1.053 190 N CA 0.279 53.199 53.050 -0.218 0.000 1.133 190 N CB 0.668 39.064 38.487 -0.152 0.000 1.460 190 N HN 0.429 nan 8.380 nan 0.000 0.724 191 S N -0.465 115.017 115.700 -0.364 0.000 2.603 191 S HA 0.382 4.808 4.470 -0.074 0.000 0.268 191 S C -1.137 173.075 174.600 -0.647 0.000 1.317 191 S CA -0.233 57.759 58.200 -0.346 0.000 1.012 191 S CB 0.535 63.608 63.200 -0.213 0.000 0.926 191 S HN 0.297 nan 8.310 nan 0.000 0.539 192 Y N -0.078 119.989 120.300 -0.388 0.000 2.534 192 Y HA 0.552 5.064 4.550 -0.063 0.000 0.345 192 Y C 0.300 176.141 175.900 -0.097 0.000 1.031 192 Y CA -0.642 57.289 58.100 -0.281 0.000 1.022 192 Y CB 2.702 40.828 38.460 -0.556 0.000 1.292 192 Y HN 0.765 nan 8.280 nan 0.000 0.459 193 T N 1.416 116.092 114.554 0.203 0.000 2.916 193 T HA 0.350 4.655 4.350 -0.074 0.000 0.305 193 T C -1.787 172.900 174.700 -0.021 0.000 1.119 193 T CA -0.597 61.550 62.100 0.077 0.000 1.008 193 T CB 1.370 70.237 68.868 -0.002 0.000 1.129 193 T HN 0.740 nan 8.240 nan 0.000 0.480 194 c N 4.139 122.551 118.600 -0.313 0.000 2.335 194 c HA 0.598 5.123 4.570 -0.074 0.000 0.318 194 c C 0.134 174.004 174.090 -0.367 0.000 1.150 194 c CA -0.645 55.263 56.329 -0.701 0.000 1.466 194 c CB -0.770 41.060 42.510 -1.133 0.000 2.024 194 c HN 0.895 nan 8.230 nan 0.000 0.429 195 E N 3.370 123.410 120.200 -0.268 0.000 2.319 195 E HA 0.638 4.943 4.350 -0.074 0.000 0.268 195 E C -0.627 175.860 176.600 -0.189 0.000 1.050 195 E CA 0.003 56.300 56.400 -0.172 0.000 0.878 195 E CB 1.830 31.466 29.700 -0.106 0.000 1.066 195 E HN 0.930 nan 8.360 nan 0.000 0.406 196 A N 2.999 125.729 122.820 -0.149 0.000 2.414 196 A HA 0.489 4.764 4.320 -0.074 0.000 0.286 196 A C -0.907 176.612 177.584 -0.109 0.000 1.073 196 A CA -0.684 51.255 52.037 -0.163 0.000 0.727 196 A CB 1.259 20.143 19.000 -0.193 0.000 1.215 196 A HN 0.513 nan 8.150 nan 0.000 0.430 197 T N 1.791 116.287 114.554 -0.095 0.000 2.856 197 T HA 0.759 5.065 4.350 -0.074 0.000 0.283 197 T C -0.585 174.105 174.700 -0.016 0.000 1.008 197 T CA -0.454 61.620 62.100 -0.045 0.000 0.997 197 T CB 1.409 70.252 68.868 -0.041 0.000 0.992 197 T HN 0.742 nan 8.240 nan 0.000 0.454 198 H N 0.810 119.831 119.070 -0.082 0.000 3.008 198 H HA 0.321 4.832 4.556 -0.075 0.000 0.354 198 H C 0.657 175.975 175.328 -0.017 0.000 1.252 198 H CA -0.690 55.321 56.048 -0.062 0.000 1.117 198 H CB 2.242 31.960 29.762 -0.073 0.000 1.857 198 H HN 0.546 nan 8.280 nan 0.000 0.547 199 K N 0.675 120.870 120.400 -0.342 0.000 2.113 199 K HA -0.147 4.129 4.320 -0.074 0.000 0.208 199 K C 1.602 178.253 176.600 0.085 0.000 1.047 199 K CA 2.828 59.045 56.287 -0.115 0.000 0.928 199 K CB -0.565 31.812 32.500 -0.204 0.000 0.716 199 K HN 0.643 nan 8.250 nan 0.000 0.446 200 T N -2.588 112.138 114.554 0.287 0.000 2.937 200 T HA 0.073 4.378 4.350 -0.074 0.000 0.260 200 T C 0.900 175.675 174.700 0.125 0.000 1.051 200 T CA 0.418 62.643 62.100 0.209 0.000 1.141 200 T CB -0.481 68.534 68.868 0.246 0.000 0.879 200 T HN 0.052 nan 8.240 nan 0.000 0.459 201 S N 3.231 119.011 115.700 0.135 0.000 2.808 201 S HA 0.101 4.526 4.470 -0.074 0.000 0.342 201 S C 1.757 176.381 174.600 0.041 0.000 1.154 201 S CA 0.367 58.607 58.200 0.066 0.000 1.476 201 S CB -0.048 63.188 63.200 0.060 0.000 1.290 201 S HN 0.776 nan 8.310 nan 0.000 0.582 202 T N 0.975 115.548 114.554 0.032 0.000 2.737 202 T HA -0.096 4.209 4.350 -0.074 0.000 0.269 202 T C 0.713 175.419 174.700 0.010 0.000 1.040 202 T CA 1.147 63.259 62.100 0.020 0.000 1.142 202 T CB -0.137 68.742 68.868 0.018 0.000 0.861 202 T HN 0.482 nan 8.240 nan 0.000 0.456 203 S N 1.360 117.064 115.700 0.006 0.000 2.588 203 S HA 0.574 4.999 4.470 -0.074 0.000 0.275 203 S C -3.078 171.517 174.600 -0.008 0.000 1.130 203 S CA -1.542 56.656 58.200 -0.003 0.000 0.855 203 S CB 2.144 65.341 63.200 -0.005 0.000 1.116 203 S HN 0.256 nan 8.310 nan 0.000 0.472 204 P HA 0.181 nan 4.420 nan 0.000 0.266 204 P C -0.688 176.586 177.300 -0.043 0.000 1.215 204 P CA 0.021 63.100 63.100 -0.034 0.000 0.763 204 P CB -0.051 31.624 31.700 -0.043 0.000 0.806 205 I N 3.475 124.014 120.570 -0.052 0.000 2.618 205 I HA 0.061 4.186 4.170 -0.074 0.000 0.284 205 I C 0.638 176.708 176.117 -0.078 0.000 1.146 205 I CA -0.165 61.101 61.300 -0.057 0.000 1.425 205 I CB 0.385 38.347 38.000 -0.063 0.000 1.383 205 I HN 0.089 nan 8.210 nan 0.000 0.562 206 V N 6.284 126.159 119.914 -0.065 0.000 2.513 206 V HA 0.402 4.478 4.120 -0.074 0.000 0.299 206 V C -0.087 175.970 176.094 -0.061 0.000 1.035 206 V CA -0.733 61.524 62.300 -0.071 0.000 0.889 206 V CB 1.822 33.616 31.823 -0.049 0.000 0.988 206 V HN 0.545 nan 8.190 nan 0.000 0.440 207 K N 2.733 123.089 120.400 -0.074 0.000 2.572 207 K HA 0.533 4.809 4.320 -0.074 0.000 0.244 207 K C -0.651 175.956 176.600 0.013 0.000 0.965 207 K CA -0.047 56.217 56.287 -0.037 0.000 0.943 207 K CB 1.277 33.738 32.500 -0.064 0.000 1.154 207 K HN 0.784 nan 8.250 nan 0.000 0.447 208 S N 3.872 119.597 115.700 0.041 0.000 2.525 208 S HA 0.613 5.038 4.470 -0.074 0.000 0.290 208 S C 0.045 174.750 174.600 0.175 0.000 1.152 208 S CA -0.844 57.401 58.200 0.075 0.000 1.072 208 S CB 0.518 63.731 63.200 0.022 0.000 1.027 208 S HN 0.479 nan 8.310 nan 0.000 0.500 209 F N 0.872 120.883 119.950 0.102 0.000 2.808 209 F HA 0.810 5.285 4.527 -0.087 0.000 0.257 209 F C -0.090 175.777 175.800 0.111 0.000 1.286 209 F CA -1.224 56.828 58.000 0.087 0.000 0.999 209 F CB 0.148 39.202 39.000 0.089 0.000 2.005 209 F HN 0.576 nan 8.300 nan 0.000 0.528 210 N N -1.032 117.777 118.700 0.181 0.000 4.937 210 N HA 0.218 4.913 4.740 -0.074 0.000 0.165 210 N C -1.545 174.091 175.510 0.210 0.000 1.017 210 N CA -0.804 52.273 53.050 0.046 0.000 1.167 210 N CB 1.057 39.569 38.487 0.041 0.000 1.558 210 N HN 0.818 nan 8.380 nan 0.000 0.908 211 R N 0.000 120.599 120.500 0.166 0.000 2.786 211 R HA 0.000 4.295 4.340 -0.074 0.000 0.208 211 R CA 0.000 56.214 56.100 0.189 0.000 0.921 211 R CB 0.000 30.439 30.300 0.231 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535