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 3fnk_1_B DATA FIRST_RESID 6 DATA SEQUENCE MIKASYITMG YDKNAAEVGE IIKATVKINK ITNFSGYQVN IKYDPTVLQA DATA SEQUENCE VNPKTGVAYT NSSLPTSGEL LVSEDYGPIV QGVHKISEGI LNLSRSYTAL DATA SEQUENCE EVYRASESPE ETGTLAVVGF KVLQKKATTV VFEDSETMPN GITGTTLFNW DATA SEQUENCE YGNRIQSGYF VIQPGEINSA P 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.321 176.300 0.034 0.000 1.140 6 M CA 0.000 55.237 55.300 -0.106 0.000 0.988 6 M CB 0.000 32.540 32.600 -0.099 0.000 1.302 7 I N 2.011 122.629 120.570 0.080 0.000 2.154 7 I HA -0.118 4.052 4.170 0.000 0.000 0.163 7 I C 1.192 177.405 176.117 0.160 0.000 1.435 7 I CA 1.354 62.713 61.300 0.099 0.000 0.546 7 I CB 0.240 38.281 38.000 0.069 0.000 1.912 7 I HN -0.009 nan 8.210 nan 0.000 1.151 8 K N 1.533 122.007 120.400 0.123 0.000 3.041 8 K HA 0.416 4.736 4.320 0.000 0.000 0.243 8 K C -0.473 176.207 176.600 0.132 0.000 1.167 8 K CA -0.068 56.290 56.287 0.119 0.000 1.235 8 K CB -0.887 31.651 32.500 0.064 0.000 1.205 8 K HN 0.503 nan 8.250 nan 0.000 0.448 9 A N -0.138 122.820 122.820 0.230 0.000 2.386 9 A HA 0.327 4.647 4.320 0.000 0.000 0.246 9 A C 0.020 177.729 177.584 0.209 0.000 1.089 9 A CA -0.175 52.041 52.037 0.298 0.000 0.790 9 A CB 0.328 19.652 19.000 0.540 0.000 1.042 9 A HN 0.309 nan 8.150 nan 0.000 0.497 10 S N 0.428 116.228 115.700 0.167 0.000 2.475 10 S HA 0.612 5.082 4.470 0.000 0.000 0.281 10 S C -0.853 173.732 174.600 -0.025 0.000 1.198 10 S CA -0.081 58.104 58.200 -0.025 0.000 1.063 10 S CB 0.175 63.405 63.200 0.049 0.000 0.972 10 S HN 0.738 nan 8.310 nan 0.000 0.486 11 Y N 0.432 120.599 120.300 -0.221 0.000 2.713 11 Y HA 0.728 5.278 4.550 0.000 0.000 0.335 11 Y C -1.436 174.250 175.900 -0.357 0.000 1.222 11 Y CA -1.522 56.332 58.100 -0.409 0.000 1.061 11 Y CB 0.733 38.669 38.460 -0.873 0.000 1.314 11 Y HN 0.527 nan 8.280 nan 0.000 0.453 12 I N 1.313 121.819 120.570 -0.106 0.000 2.569 12 I HA 0.776 4.946 4.170 0.000 0.000 0.296 12 I C -0.792 175.258 176.117 -0.113 0.000 1.028 12 I CA -0.211 60.962 61.300 -0.212 0.000 1.082 12 I CB 2.179 39.936 38.000 -0.406 0.000 1.264 12 I HN 1.011 nan 8.210 nan 0.000 0.429 13 T N 6.444 120.987 114.554 -0.019 0.000 2.681 13 T HA 0.516 4.866 4.350 0.000 0.000 0.296 13 T C -1.578 173.274 174.700 0.252 0.000 1.157 13 T CA -0.762 61.406 62.100 0.112 0.000 1.025 13 T CB 1.526 70.420 68.868 0.044 0.000 1.441 13 T HN 0.673 nan 8.240 nan 0.000 0.504 14 M N 1.251 120.969 119.600 0.196 0.000 2.386 14 M HA 0.709 5.189 4.480 0.000 0.000 0.293 14 M C -0.737 175.436 176.300 -0.213 0.000 1.120 14 M CA -0.413 54.897 55.300 0.015 0.000 0.909 14 M CB 1.705 34.254 32.600 -0.085 0.000 1.661 14 M HN 0.771 nan 8.290 nan 0.000 0.452 15 G N 2.434 111.106 108.800 -0.213 0.000 2.568 15 G HA2 0.722 4.682 3.960 0.000 0.000 0.313 15 G HA3 0.722 4.682 3.960 0.000 0.000 0.313 15 G C -2.199 172.541 174.900 -0.267 0.000 1.227 15 G CA -0.350 44.574 45.100 -0.292 0.000 0.979 15 G HN 0.634 nan 8.290 nan 0.000 0.486 16 Y N -0.100 120.206 120.300 0.010 0.000 2.468 16 Y HA 0.281 4.831 4.550 0.000 0.000 0.342 16 Y C 1.158 177.060 175.900 0.004 0.000 1.021 16 Y CA -1.610 56.496 58.100 0.010 0.000 1.079 16 Y CB 1.985 40.448 38.460 0.006 0.000 1.226 16 Y HN 0.612 nan 8.280 nan 0.000 0.460 17 D N 0.539 121.040 120.400 0.169 0.000 2.219 17 D HA -0.096 4.544 4.640 0.000 0.000 0.205 17 D C -0.492 175.856 176.300 0.080 0.000 0.970 17 D CA 0.969 55.023 54.000 0.089 0.000 0.851 17 D CB 0.112 40.943 40.800 0.052 0.000 0.943 17 D HN 0.642 nan 8.370 nan 0.000 0.488 18 K N -0.685 119.770 120.400 0.092 0.000 2.550 18 K HA 0.383 4.703 4.320 0.000 0.000 0.252 18 K C -0.986 175.634 176.600 0.033 0.000 0.943 18 K CA -0.839 55.481 56.287 0.054 0.000 0.806 18 K CB 0.795 33.303 32.500 0.014 0.000 1.289 18 K HN -0.160 nan 8.250 nan 0.000 0.435 19 N N 0.666 119.396 118.700 0.050 0.000 2.314 19 N HA 0.176 4.916 4.740 0.000 0.000 0.200 19 N C -0.597 174.881 175.510 -0.053 0.000 1.135 19 N CA -0.285 52.769 53.050 0.007 0.000 0.835 19 N CB 1.067 39.628 38.487 0.123 0.000 0.989 19 N HN 0.629 nan 8.380 nan 0.000 0.478 20 A N -0.336 122.457 122.820 -0.046 0.000 2.422 20 A HA 0.910 5.230 4.320 0.000 0.000 0.302 20 A C -1.270 176.283 177.584 -0.051 0.000 1.041 20 A CA -0.488 51.520 52.037 -0.050 0.000 0.708 20 A CB 1.582 20.566 19.000 -0.026 0.000 1.257 20 A HN 0.385 nan 8.150 nan 0.000 0.414 21 A N 1.680 124.466 122.820 -0.057 0.000 2.577 21 A HA 0.689 5.009 4.320 0.000 0.000 0.297 21 A C -0.866 176.692 177.584 -0.043 0.000 1.060 21 A CA -0.652 51.355 52.037 -0.049 0.000 0.697 21 A CB 0.856 19.819 19.000 -0.061 0.000 1.281 21 A HN 0.706 nan 8.150 nan 0.000 0.402 22 E N 0.516 120.697 120.200 -0.032 0.000 2.369 22 E HA 0.345 4.695 4.350 0.000 0.000 0.255 22 E C 0.189 176.772 176.600 -0.027 0.000 1.172 22 E CA -0.555 55.828 56.400 -0.027 0.000 0.932 22 E CB 0.704 30.392 29.700 -0.020 0.000 1.040 22 E HN 0.436 nan 8.360 nan 0.000 0.454 23 V N 1.300 121.201 119.914 -0.023 0.000 2.584 23 V HA 0.130 4.250 4.120 0.000 0.000 0.303 23 V C 1.577 177.660 176.094 -0.017 0.000 1.035 23 V CA 1.841 64.130 62.300 -0.019 0.000 1.172 23 V CB -0.180 31.634 31.823 -0.015 0.000 0.896 23 V HN 1.002 nan 8.190 nan 0.000 0.486 24 G N 3.371 112.160 108.800 -0.018 0.000 2.253 24 G HA2 -0.215 3.745 3.960 0.000 0.000 0.251 24 G HA3 -0.215 3.745 3.960 0.000 0.000 0.251 24 G C 0.115 175.003 174.900 -0.021 0.000 0.998 24 G CA 0.227 45.317 45.100 -0.016 0.000 0.621 24 G HN 0.679 nan 8.290 nan 0.000 0.524 25 E N -0.033 120.152 120.200 -0.024 0.000 2.373 25 E HA 0.554 4.905 4.350 0.000 0.000 0.263 25 E C 0.089 176.668 176.600 -0.034 0.000 1.073 25 E CA -0.175 56.209 56.400 -0.027 0.000 0.894 25 E CB 1.113 30.797 29.700 -0.027 0.000 1.008 25 E HN 0.391 nan 8.360 nan 0.000 0.420 26 I N 2.611 123.159 120.570 -0.037 0.000 2.404 26 I HA 0.277 4.447 4.170 0.000 0.000 0.293 26 I C -0.360 175.732 176.117 -0.042 0.000 0.992 26 I CA -0.605 60.667 61.300 -0.047 0.000 1.149 26 I CB 1.231 39.195 38.000 -0.061 0.000 1.315 26 I HN 0.281 nan 8.210 nan 0.000 0.446 27 I N 6.316 126.863 120.570 -0.038 0.000 2.331 27 I HA 0.237 4.407 4.170 0.000 0.000 0.292 27 I C 0.278 176.396 176.117 0.001 0.000 0.998 27 I CA -0.464 60.819 61.300 -0.029 0.000 1.267 27 I CB 0.852 38.790 38.000 -0.103 0.000 1.386 27 I HN 0.408 nan 8.210 nan 0.000 0.476 28 K N 5.560 125.973 120.400 0.022 0.000 2.285 28 K HA 0.576 4.896 4.320 0.000 0.000 0.286 28 K C -0.577 176.094 176.600 0.118 0.000 1.072 28 K CA -0.368 55.928 56.287 0.015 0.000 0.913 28 K CB 0.954 33.461 32.500 0.012 0.000 1.067 28 K HN 0.722 nan 8.250 nan 0.000 0.479 29 A N 3.406 126.291 122.820 0.108 0.000 2.271 29 A HA 0.362 4.682 4.320 0.000 0.000 0.317 29 A C -0.515 177.111 177.584 0.071 0.000 1.245 29 A CA -0.497 51.683 52.037 0.239 0.000 0.857 29 A CB 0.984 20.250 19.000 0.443 0.000 1.175 29 A HN 0.587 nan 8.150 nan 0.000 0.512 30 T N 2.441 117.023 114.554 0.045 0.000 2.770 30 T HA 0.446 4.796 4.350 0.000 0.000 0.283 30 T C -0.135 174.562 174.700 -0.004 0.000 0.988 30 T CA -0.267 61.836 62.100 0.004 0.000 0.957 30 T CB 1.128 69.994 68.868 -0.003 0.000 0.930 30 T HN 0.399 nan 8.240 nan 0.000 0.443 31 V N 5.644 125.550 119.914 -0.013 0.000 2.498 31 V HA 0.509 4.629 4.120 0.000 0.000 0.279 31 V C 0.239 176.278 176.094 -0.093 0.000 1.048 31 V CA -0.376 61.922 62.300 -0.005 0.000 0.967 31 V CB 0.559 32.362 31.823 -0.033 0.000 0.988 31 V HN 0.883 nan 8.190 nan 0.000 0.473 32 K N 5.412 125.758 120.400 -0.091 0.000 2.536 32 K HA 0.821 5.141 4.320 0.000 0.000 0.269 32 K C -1.243 175.224 176.600 -0.221 0.000 0.965 32 K CA -0.953 55.244 56.287 -0.151 0.000 0.860 32 K CB 2.730 35.178 32.500 -0.085 0.000 1.423 32 K HN 0.576 nan 8.250 nan 0.000 0.438 33 I N -1.752 118.612 120.570 -0.343 0.000 2.892 33 I HA 0.554 4.724 4.170 0.000 0.000 0.306 33 I C -1.240 174.554 176.117 -0.540 0.000 1.078 33 I CA -0.851 60.148 61.300 -0.501 0.000 1.032 33 I CB 2.353 39.938 38.000 -0.692 0.000 1.229 33 I HN 0.696 nan 8.210 nan 0.000 0.435 34 N N 3.172 121.400 118.700 -0.786 0.000 2.410 34 N HA 0.249 4.990 4.740 0.000 0.000 0.287 34 N C -1.185 173.996 175.510 -0.548 0.000 1.044 34 N CA -0.477 52.139 53.050 -0.724 0.000 0.881 34 N CB 1.566 39.359 38.487 -1.156 0.000 1.405 34 N HN 0.766 nan 8.380 nan 0.000 0.490 35 K N 2.422 122.622 120.400 -0.335 0.000 3.419 35 K HA -0.131 4.189 4.320 0.000 0.000 0.272 35 K C -0.502 175.972 176.600 -0.210 0.000 0.973 35 K CA 0.531 56.687 56.287 -0.219 0.000 0.749 35 K CB -0.960 31.448 32.500 -0.154 0.000 1.403 35 K HN 0.504 nan 8.250 nan 0.000 0.456 36 I N 1.761 122.182 120.570 -0.249 0.000 2.297 36 I HA 0.056 4.226 4.170 0.000 0.000 0.291 36 I C 0.986 177.038 176.117 -0.109 0.000 1.033 36 I CA -0.081 61.099 61.300 -0.200 0.000 1.253 36 I CB 1.025 38.830 38.000 -0.325 0.000 1.396 36 I HN 0.050 nan 8.210 nan 0.000 0.476 37 T N 7.224 121.726 114.554 -0.087 0.000 2.829 37 T HA 0.007 4.357 4.350 0.000 0.000 0.293 37 T C 0.876 175.446 174.700 -0.215 0.000 0.970 37 T CA 0.073 62.096 62.100 -0.129 0.000 1.168 37 T CB -0.261 68.562 68.868 -0.076 0.000 0.911 37 T HN 0.528 nan 8.240 nan 0.000 0.535 38 N N 1.005 119.437 118.700 -0.446 0.000 2.710 38 N HA -0.197 4.543 4.740 0.000 0.000 0.249 38 N C -0.244 175.027 175.510 -0.399 0.000 1.059 38 N CA 0.407 52.907 53.050 -0.915 0.000 0.720 38 N CB -1.694 35.870 38.487 -1.539 0.000 0.983 38 N HN 0.748 nan 8.380 nan 0.000 0.544 39 F N 1.360 121.179 119.950 -0.219 0.000 2.607 39 F HA 0.082 4.609 4.527 0.000 0.000 0.374 39 F C 1.557 177.475 175.800 0.197 0.000 1.104 39 F CA 1.031 59.015 58.000 -0.028 0.000 1.296 39 F CB 0.634 39.602 39.000 -0.052 0.000 1.085 39 F HN 0.176 nan 8.300 nan 0.000 0.584 40 S N 2.917 118.302 115.700 -0.525 0.000 2.817 40 S HA 0.584 5.054 4.470 0.000 0.000 0.262 40 S C 0.074 174.255 174.600 -0.699 0.000 1.051 40 S CA 0.073 58.083 58.200 -0.317 0.000 1.185 40 S CB 0.141 63.481 63.200 0.232 0.000 1.152 40 S HN 1.272 nan 8.310 nan 0.000 0.653 41 G N 0.676 108.789 108.800 -1.146 0.000 2.355 41 G HA2 0.469 4.429 3.960 0.000 0.000 0.296 41 G HA3 0.469 4.429 3.960 0.000 0.000 0.296 41 G C -1.735 173.156 174.900 -0.015 0.000 1.507 41 G CA -0.449 44.333 45.100 -0.531 0.000 0.823 41 G HN 0.786 nan 8.290 nan 0.000 0.569 42 Y N -1.371 119.029 120.300 0.167 0.000 2.609 42 Y HA 0.879 5.429 4.550 0.000 0.000 0.342 42 Y C -0.680 175.362 175.900 0.238 0.000 1.058 42 Y CA -1.392 56.865 58.100 0.261 0.000 1.055 42 Y CB 2.099 40.733 38.460 0.290 0.000 1.292 42 Y HN 0.705 nan 8.280 nan 0.000 0.476 43 Q N 2.578 122.605 119.800 0.379 0.000 2.271 43 Q HA 0.689 5.029 4.340 0.000 0.000 0.268 43 Q C -2.057 174.179 176.000 0.393 0.000 1.021 43 Q CA -1.018 54.981 55.803 0.327 0.000 0.802 43 Q CB 2.823 31.701 28.738 0.234 0.000 1.282 43 Q HN 1.005 nan 8.270 nan 0.000 0.431 44 V N 0.795 120.979 119.914 0.450 0.000 2.876 44 V HA 0.714 4.834 4.120 0.000 0.000 0.312 44 V C -1.288 175.019 176.094 0.355 0.000 1.085 44 V CA -0.959 61.572 62.300 0.385 0.000 0.945 44 V CB 2.076 34.153 31.823 0.424 0.000 1.017 44 V HN 0.825 nan 8.190 nan 0.000 0.428 45 N N 2.280 121.182 118.700 0.337 0.000 2.407 45 N HA 0.734 5.474 4.740 0.000 0.000 0.277 45 N C -1.272 174.407 175.510 0.280 0.000 0.995 45 N CA -0.462 52.757 53.050 0.281 0.000 0.903 45 N CB 1.412 40.031 38.487 0.220 0.000 1.218 45 N HN 0.872 nan 8.380 nan 0.000 0.487 46 I N 1.792 122.506 120.570 0.240 0.000 2.509 46 I HA 0.362 4.532 4.170 0.000 0.000 0.293 46 I C -0.438 175.794 176.117 0.193 0.000 1.020 46 I CA -1.040 60.356 61.300 0.161 0.000 1.088 46 I CB 1.979 40.059 38.000 0.134 0.000 1.267 46 I HN 0.357 nan 8.210 nan 0.000 0.430 47 K N 6.546 127.020 120.400 0.124 0.000 2.244 47 K HA 0.553 4.873 4.320 0.000 0.000 0.260 47 K C -1.482 175.185 176.600 0.113 0.000 0.951 47 K CA -0.368 55.976 56.287 0.095 0.000 0.826 47 K CB 0.969 33.491 32.500 0.038 0.000 1.108 47 K HN 0.478 nan 8.250 nan 0.000 0.433 48 Y N -0.556 119.710 120.300 -0.056 0.000 2.638 48 Y HA 0.545 5.095 4.550 0.000 0.000 0.339 48 Y C -0.966 174.881 175.900 -0.088 0.000 1.084 48 Y CA -1.407 56.607 58.100 -0.144 0.000 1.068 48 Y CB 1.227 39.517 38.460 -0.283 0.000 1.294 48 Y HN 0.451 nan 8.280 nan 0.000 0.480 49 D N 2.909 123.262 120.400 -0.079 0.000 2.396 49 D HA 0.285 4.925 4.640 0.000 0.000 0.225 49 D C -1.953 174.317 176.300 -0.050 0.000 1.121 49 D CA -2.764 51.165 54.000 -0.118 0.000 0.853 49 D CB 1.575 42.340 40.800 -0.058 0.000 1.043 49 D HN 0.419 nan 8.370 nan 0.000 0.500 50 P HA -0.037 nan 4.420 nan 0.000 0.245 50 P C 0.963 178.291 177.300 0.048 0.000 1.212 50 P CA 0.608 63.697 63.100 -0.017 0.000 0.774 50 P CB 0.059 31.673 31.700 -0.144 0.000 0.999 51 T N -4.451 110.107 114.554 0.007 0.000 3.057 51 T HA 0.098 4.448 4.350 0.000 0.000 0.254 51 T C 1.578 176.287 174.700 0.014 0.000 1.094 51 T CA 0.333 62.440 62.100 0.010 0.000 1.088 51 T CB -0.707 68.157 68.868 -0.008 0.000 0.934 51 T HN -0.115 nan 8.240 nan 0.000 0.497 52 V N 0.488 120.413 119.914 0.017 0.000 2.788 52 V HA 0.445 4.565 4.120 0.000 0.000 0.241 52 V C 0.772 176.874 176.094 0.013 0.000 1.083 52 V CA 0.389 62.689 62.300 0.001 0.000 1.103 52 V CB -0.087 31.720 31.823 -0.026 0.000 0.800 52 V HN 0.391 nan 8.190 nan 0.000 0.476 53 L N 0.595 121.857 121.223 0.066 0.000 2.370 53 L HA 0.595 4.935 4.340 0.000 0.000 0.266 53 L C -0.646 176.335 176.870 0.184 0.000 1.002 53 L CA -0.252 54.630 54.840 0.070 0.000 0.818 53 L CB 2.105 44.124 42.059 -0.066 0.000 1.325 53 L HN 0.156 nan 8.230 nan 0.000 0.418 54 Q N 2.038 121.904 119.800 0.111 0.000 2.333 54 Q HA 0.627 4.967 4.340 0.000 0.000 0.268 54 Q C -0.808 175.149 176.000 -0.072 0.000 1.007 54 Q CA -0.730 55.127 55.803 0.090 0.000 0.810 54 Q CB 2.103 30.872 28.738 0.052 0.000 1.264 54 Q HN 0.776 nan 8.270 nan 0.000 0.452 55 A N 3.354 126.053 122.820 -0.201 0.000 2.492 55 A HA 0.450 4.770 4.320 0.000 0.000 0.254 55 A C -0.131 177.065 177.584 -0.647 0.000 1.091 55 A CA -0.029 51.610 52.037 -0.663 0.000 0.768 55 A CB -0.019 18.550 19.000 -0.718 0.000 1.028 55 A HN 0.704 nan 8.150 nan 0.000 0.498 56 V N 1.250 120.673 119.914 -0.820 0.000 3.114 56 V HA 0.536 4.657 4.120 0.000 0.000 0.308 56 V C -0.146 175.704 176.094 -0.407 0.000 1.168 56 V CA -1.351 60.682 62.300 -0.445 0.000 1.015 56 V CB 1.930 33.633 31.823 -0.200 0.000 1.050 56 V HN 0.853 nan 8.190 nan 0.000 0.433 57 N N 3.794 122.506 118.700 0.021 0.000 2.452 57 N HA 0.256 4.996 4.740 0.000 0.000 0.266 57 N C -1.603 173.896 175.510 -0.018 0.000 1.175 57 N CA -1.232 51.896 53.050 0.130 0.000 0.945 57 N CB 1.792 40.377 38.487 0.164 0.000 1.063 57 N HN 0.670 nan 8.380 nan 0.000 0.472 58 P HA -0.012 nan 4.420 nan 0.000 0.237 58 P C 0.406 177.691 177.300 -0.025 0.000 1.178 58 P CA 0.933 63.995 63.100 -0.063 0.000 0.766 58 P CB 0.522 32.179 31.700 -0.071 0.000 0.876 59 K N -0.538 119.861 120.400 -0.002 0.000 2.287 59 K HA 0.064 4.384 4.320 0.000 0.000 0.199 59 K C 1.859 178.462 176.600 0.005 0.000 1.061 59 K CA 1.594 57.883 56.287 0.003 0.000 0.976 59 K CB 0.007 32.513 32.500 0.011 0.000 0.898 59 K HN 0.187 nan 8.250 nan 0.000 0.492 60 T N -3.277 111.285 114.554 0.012 0.000 3.001 60 T HA 0.188 4.538 4.350 0.000 0.000 0.251 60 T C 1.467 176.172 174.700 0.009 0.000 1.040 60 T CA 0.635 62.742 62.100 0.013 0.000 0.985 60 T CB 0.703 69.585 68.868 0.023 0.000 1.011 60 T HN 0.295 nan 8.240 nan 0.000 0.509 61 G N 1.289 110.089 108.800 0.000 0.000 2.220 61 G HA2 -0.273 3.687 3.960 0.000 0.000 0.269 61 G HA3 -0.273 3.687 3.960 0.000 0.000 0.269 61 G C 0.182 175.084 174.900 0.003 0.000 0.977 61 G CA 0.171 45.264 45.100 -0.011 0.000 0.634 61 G HN 0.744 nan 8.290 nan 0.000 0.539 62 V N 1.761 121.693 119.914 0.030 0.000 2.585 62 V HA 0.483 4.603 4.120 0.000 0.000 0.296 62 V C 1.319 177.462 176.094 0.082 0.000 1.035 62 V CA -0.011 62.319 62.300 0.050 0.000 1.084 62 V CB 0.906 32.763 31.823 0.057 0.000 0.953 62 V HN 1.184 nan 8.190 nan 0.000 0.483 63 A N 5.490 128.352 122.820 0.071 0.000 2.511 63 A HA 0.273 4.593 4.320 0.000 0.000 0.242 63 A C -0.268 177.442 177.584 0.210 0.000 1.069 63 A CA -0.092 52.000 52.037 0.092 0.000 0.763 63 A CB -0.262 18.781 19.000 0.072 0.000 1.001 63 A HN 0.624 nan 8.150 nan 0.000 0.498 64 Y N 1.885 122.177 120.300 -0.013 0.000 2.526 64 Y HA 0.237 4.787 4.550 0.000 0.000 0.330 64 Y C 1.672 177.614 175.900 0.069 0.000 1.156 64 Y CA 0.398 58.505 58.100 0.013 0.000 1.419 64 Y CB 0.326 38.748 38.460 -0.062 0.000 1.250 64 Y HN 0.878 nan 8.280 nan 0.000 0.540 65 T N -0.946 113.726 114.554 0.195 0.000 2.864 65 T HA 0.178 4.528 4.350 0.000 0.000 0.276 65 T C 1.150 175.965 174.700 0.191 0.000 1.006 65 T CA -0.432 61.762 62.100 0.157 0.000 0.970 65 T CB 0.466 69.388 68.868 0.090 0.000 1.420 65 T HN 0.514 nan 8.240 nan 0.000 0.601 66 N N -0.091 118.683 118.700 0.124 0.000 2.520 66 N HA -0.027 4.713 4.740 0.000 0.000 0.185 66 N C 0.921 176.411 175.510 -0.033 0.000 1.068 66 N CA 0.696 53.804 53.050 0.097 0.000 0.911 66 N CB -0.436 38.082 38.487 0.052 0.000 0.961 66 N HN 0.423 nan 8.380 nan 0.000 0.446 67 S N -1.086 114.589 115.700 -0.040 0.000 2.819 67 S HA 0.227 4.697 4.470 0.000 0.000 0.249 67 S C -0.326 174.195 174.600 -0.132 0.000 1.030 67 S CA -0.630 57.489 58.200 -0.135 0.000 1.052 67 S CB 0.330 63.480 63.200 -0.082 0.000 1.017 67 S HN 0.178 nan 8.310 nan 0.000 0.576 68 S N 2.592 118.237 115.700 -0.091 0.000 2.537 68 S HA 0.254 4.724 4.470 0.000 0.000 0.286 68 S C 0.169 174.608 174.600 -0.269 0.000 1.299 68 S CA -0.037 58.001 58.200 -0.271 0.000 1.067 68 S CB 0.215 63.041 63.200 -0.624 0.000 0.864 68 S HN 0.383 nan 8.310 nan 0.000 0.494 69 L N 5.542 126.632 121.223 -0.222 0.000 2.371 69 L HA 0.375 4.715 4.340 0.000 0.000 0.272 69 L C -1.748 175.065 176.870 -0.095 0.000 1.124 69 L CA -1.957 52.820 54.840 -0.105 0.000 0.816 69 L CB 0.266 42.291 42.059 -0.057 0.000 1.129 69 L HN 0.388 nan 8.230 nan 0.000 0.448 70 P HA 0.100 nan 4.420 nan 0.000 0.274 70 P C -0.586 176.774 177.300 0.101 0.000 1.231 70 P CA -0.410 62.770 63.100 0.133 0.000 0.790 70 P CB 0.632 32.458 31.700 0.209 0.000 0.951 71 T N 1.642 116.258 114.554 0.105 0.000 2.851 71 T HA 0.168 4.518 4.350 0.000 0.000 0.298 71 T C 0.568 175.310 174.700 0.069 0.000 0.977 71 T CA 0.096 62.238 62.100 0.069 0.000 1.126 71 T CB -0.071 68.829 68.868 0.054 0.000 0.916 71 T HN 0.289 nan 8.240 nan 0.000 0.529 72 S N 1.843 117.579 115.700 0.061 0.000 2.579 72 S HA 0.456 4.926 4.470 0.000 0.000 0.275 72 S C 1.070 175.699 174.600 0.049 0.000 1.345 72 S CA -0.705 57.534 58.200 0.066 0.000 1.031 72 S CB 0.868 64.101 63.200 0.054 0.000 0.892 72 S HN 0.880 nan 8.310 nan 0.000 0.529 73 G N 0.366 109.196 108.800 0.050 0.000 2.782 73 G HA2 0.354 4.314 3.960 0.000 0.000 0.201 73 G HA3 0.354 4.314 3.960 0.000 0.000 0.201 73 G C 0.623 175.543 174.900 0.034 0.000 1.374 73 G CA -0.370 44.747 45.100 0.029 0.000 1.039 73 G HN 0.757 nan 8.290 nan 0.000 0.576 74 E N -1.103 119.113 120.200 0.027 0.000 2.299 74 E HA 0.070 4.420 4.350 0.000 0.000 0.193 74 E C 0.502 177.139 176.600 0.062 0.000 0.998 74 E CA 0.166 56.588 56.400 0.037 0.000 0.851 74 E CB -0.079 29.636 29.700 0.025 0.000 0.795 74 E HN 0.232 nan 8.360 nan 0.000 0.492 75 L N 0.895 122.158 121.223 0.066 0.000 2.387 75 L HA 0.274 4.614 4.340 0.000 0.000 0.266 75 L C 0.751 177.665 176.870 0.074 0.000 1.059 75 L CA -0.836 54.069 54.840 0.108 0.000 0.801 75 L CB 1.011 43.151 42.059 0.136 0.000 1.223 75 L HN 0.155 nan 8.230 nan 0.000 0.456 76 L N 0.601 121.816 121.223 -0.013 0.000 4.089 76 L HA -0.188 4.152 4.340 0.000 0.000 0.408 76 L C 0.609 177.457 176.870 -0.037 0.000 1.184 76 L CA 0.111 54.728 54.840 -0.372 0.000 0.947 76 L CB -1.757 40.112 42.059 -0.317 0.000 2.066 76 L HN 0.648 nan 8.230 nan 0.000 0.851 77 V N -5.044 114.952 119.914 0.136 0.000 3.380 77 V HA 0.274 4.394 4.120 0.000 0.000 0.307 77 V C 1.177 177.340 176.094 0.114 0.000 1.434 77 V CA 0.533 62.903 62.300 0.116 0.000 1.075 77 V CB 1.266 33.128 31.823 0.066 0.000 0.954 77 V HN 0.325 nan 8.190 nan 0.000 0.444 78 S N 1.728 117.534 115.700 0.177 0.000 2.443 78 S HA 0.177 4.647 4.470 0.000 0.000 0.284 78 S C 1.207 175.694 174.600 -0.188 0.000 1.206 78 S CA -0.264 57.875 58.200 -0.102 0.000 1.074 78 S CB 0.484 63.475 63.200 -0.348 0.000 0.963 78 S HN 0.548 nan 8.310 nan 0.000 0.501 79 E N 3.591 123.696 120.200 -0.159 0.000 2.150 79 E HA -0.109 4.241 4.350 0.000 0.000 0.193 79 E C 0.996 177.478 176.600 -0.197 0.000 0.985 79 E CA 0.930 57.256 56.400 -0.122 0.000 0.814 79 E CB -0.132 29.521 29.700 -0.077 0.000 0.752 79 E HN 0.725 nan 8.360 nan 0.000 0.466 80 D N -0.237 119.959 120.400 -0.340 0.000 2.354 80 D HA -0.150 4.490 4.640 0.000 0.000 0.216 80 D C 1.028 177.137 176.300 -0.318 0.000 0.970 80 D CA 0.779 54.572 54.000 -0.346 0.000 0.905 80 D CB -0.255 40.312 40.800 -0.388 0.000 0.903 80 D HN 0.464 nan 8.370 nan 0.000 0.508 81 Y N -0.720 119.380 120.300 -0.333 0.000 2.458 81 Y HA 0.298 4.848 4.550 0.000 0.000 0.256 81 Y C 1.491 177.243 175.900 -0.247 0.000 1.159 81 Y CA -0.386 57.403 58.100 -0.520 0.000 1.261 81 Y CB 0.601 38.212 38.460 -1.415 0.000 1.119 81 Y HN -0.109 nan 8.280 nan 0.000 0.524 82 G N 2.635 111.437 108.800 0.002 0.000 2.353 82 G HA2 -0.222 3.738 3.960 0.000 0.000 0.294 82 G HA3 -0.222 3.738 3.960 0.000 0.000 0.294 82 G C -2.718 172.266 174.900 0.140 0.000 1.077 82 G CA -0.755 44.377 45.100 0.054 0.000 1.098 82 G HN 0.176 nan 8.290 nan 0.000 0.511 83 P HA 0.554 nan 4.420 nan 0.000 0.275 83 P C 0.640 177.956 177.300 0.027 0.000 1.228 83 P CA -0.223 62.970 63.100 0.156 0.000 0.786 83 P CB 1.222 32.994 31.700 0.121 0.000 0.927 84 I N -0.461 120.090 120.570 -0.033 0.000 2.934 84 I HA 0.791 4.961 4.170 0.000 0.000 0.306 84 I C -1.183 174.880 176.117 -0.091 0.000 1.110 84 I CA -1.391 59.877 61.300 -0.052 0.000 1.019 84 I CB 2.480 40.447 38.000 -0.055 0.000 1.227 84 I HN 0.163 nan 8.210 nan 0.000 0.434 85 V N 2.724 122.592 119.914 -0.076 0.000 3.012 85 V HA 0.694 4.814 4.120 0.000 0.000 0.307 85 V C -1.621 174.432 176.094 -0.068 0.000 1.166 85 V CA 0.032 62.283 62.300 -0.081 0.000 0.974 85 V CB 2.304 34.103 31.823 -0.041 0.000 1.040 85 V HN 1.012 nan 8.190 nan 0.000 0.428 86 Q N 2.709 122.469 119.800 -0.068 0.000 2.353 86 Q HA 0.764 5.104 4.340 0.000 0.000 0.275 86 Q C -0.834 175.137 176.000 -0.049 0.000 1.029 86 Q CA 0.275 56.040 55.803 -0.064 0.000 0.848 86 Q CB 2.333 31.029 28.738 -0.070 0.000 1.390 86 Q HN 1.209 nan 8.270 nan 0.000 0.401 87 G N 0.633 109.374 108.800 -0.099 0.000 2.482 87 G HA2 0.709 4.669 3.960 0.000 0.000 0.317 87 G HA3 0.709 4.669 3.960 0.000 0.000 0.317 87 G C -1.497 173.138 174.900 -0.443 0.000 1.241 87 G CA -0.663 44.315 45.100 -0.204 0.000 0.967 87 G HN 0.501 nan 8.290 nan 0.000 0.482 88 V N 3.271 122.829 119.914 -0.593 0.000 2.532 88 V HA 0.431 4.551 4.120 0.000 0.000 0.294 88 V C -1.156 174.717 176.094 -0.368 0.000 1.036 88 V CA -0.929 61.112 62.300 -0.433 0.000 0.876 88 V CB 1.167 32.906 31.823 -0.141 0.000 1.012 88 V HN 0.822 nan 8.190 nan 0.000 0.432 89 H N 2.879 121.997 119.070 0.081 0.000 2.747 89 H HA 0.592 5.148 4.556 0.000 0.000 0.371 89 H C -0.780 174.608 175.328 0.099 0.000 1.161 89 H CA -1.139 54.982 56.048 0.123 0.000 1.167 89 H CB 2.596 32.463 29.762 0.175 0.000 1.732 89 H HN 0.505 nan 8.280 nan 0.000 0.544 90 K N 2.442 122.980 120.400 0.230 0.000 2.484 90 K HA 0.225 4.545 4.320 0.000 0.000 0.226 90 K C 0.746 177.425 176.600 0.131 0.000 1.031 90 K CA -0.459 55.911 56.287 0.139 0.000 1.026 90 K CB 1.228 33.779 32.500 0.086 0.000 1.412 90 K HN 0.289 nan 8.250 nan 0.000 0.492 91 I N 1.356 122.025 120.570 0.165 0.000 2.208 91 I HA -0.273 3.897 4.170 0.000 0.000 0.245 91 I C 2.358 178.515 176.117 0.066 0.000 1.097 91 I CA 1.785 63.187 61.300 0.170 0.000 1.363 91 I CB -1.140 36.975 38.000 0.192 0.000 1.051 91 I HN 0.499 nan 8.210 nan 0.000 0.413 92 S N -0.058 115.669 115.700 0.046 0.000 2.474 92 S HA -0.102 4.369 4.470 0.000 0.000 0.235 92 S C 1.469 176.046 174.600 -0.037 0.000 0.997 92 S CA 0.718 58.924 58.200 0.009 0.000 0.949 92 S CB -0.410 62.801 63.200 0.019 0.000 0.766 92 S HN 0.571 nan 8.310 nan 0.000 0.517 93 E N 0.683 120.854 120.200 -0.048 0.000 2.481 93 E HA 0.310 4.660 4.350 0.000 0.000 0.198 93 E C 0.860 177.337 176.600 -0.205 0.000 1.027 93 E CA 0.019 56.367 56.400 -0.086 0.000 0.900 93 E CB 0.158 29.838 29.700 -0.033 0.000 0.993 93 E HN 0.620 nan 8.360 nan 0.000 0.482 94 G N 2.226 110.808 108.800 -0.363 0.000 2.323 94 G HA2 -0.284 3.677 3.960 0.000 0.000 0.292 94 G HA3 -0.284 3.677 3.960 0.000 0.000 0.292 94 G C -0.053 174.542 174.900 -0.508 0.000 1.040 94 G CA 0.308 44.817 45.100 -0.985 0.000 0.942 94 G HN 0.236 nan 8.290 nan 0.000 0.506 95 I N -0.139 120.384 120.570 -0.079 0.000 2.436 95 I HA 0.537 4.707 4.170 0.000 0.000 0.289 95 I C 0.367 176.665 176.117 0.302 0.000 1.010 95 I CA -0.922 60.456 61.300 0.130 0.000 1.098 95 I CB 1.631 39.691 38.000 0.100 0.000 1.266 95 I HN -0.024 nan 8.210 nan 0.000 0.434 96 L N 6.157 127.596 121.223 0.360 0.000 2.342 96 L HA 0.581 4.921 4.340 0.000 0.000 0.271 96 L C -0.390 176.751 176.870 0.452 0.000 1.008 96 L CA -0.659 54.446 54.840 0.441 0.000 0.818 96 L CB 1.918 44.111 42.059 0.223 0.000 1.296 96 L HN 0.565 nan 8.230 nan 0.000 0.427 97 N N 3.149 122.193 118.700 0.574 0.000 2.430 97 N HA 0.585 5.325 4.740 0.000 0.000 0.290 97 N C -1.791 173.912 175.510 0.322 0.000 1.063 97 N CA -0.337 52.916 53.050 0.339 0.000 0.883 97 N CB 1.924 40.535 38.487 0.206 0.000 1.465 97 N HN 0.479 nan 8.380 nan 0.000 0.493 98 L N 1.354 122.784 121.223 0.346 0.000 2.381 98 L HA 0.593 4.933 4.340 0.000 0.000 0.268 98 L C -0.236 176.802 176.870 0.280 0.000 0.997 98 L CA -0.650 54.399 54.840 0.349 0.000 0.818 98 L CB 2.154 44.500 42.059 0.478 0.000 1.310 98 L HN 0.339 nan 8.230 nan 0.000 0.416 99 S N 1.532 117.242 115.700 0.016 0.000 2.540 99 S HA 0.711 5.181 4.470 0.000 0.000 0.275 99 S C -1.143 173.139 174.600 -0.530 0.000 1.123 99 S CA -0.757 57.239 58.200 -0.340 0.000 0.907 99 S CB 2.666 65.781 63.200 -0.141 0.000 1.081 99 S HN 0.586 nan 8.310 nan 0.000 0.476 100 R N 1.248 121.174 120.500 -0.957 0.000 2.548 100 R HA 0.670 5.010 4.340 0.000 0.000 0.280 100 R C -1.722 174.300 176.300 -0.463 0.000 1.061 100 R CA -0.200 55.587 56.100 -0.523 0.000 0.915 100 R CB 1.570 31.689 30.300 -0.301 0.000 1.210 100 R HN 0.656 nan 8.270 nan 0.000 0.442 101 S N 2.046 117.557 115.700 -0.314 0.000 2.546 101 S HA 0.403 4.873 4.470 0.000 0.000 0.274 101 S C -1.356 173.127 174.600 -0.195 0.000 1.121 101 S CA -0.535 57.486 58.200 -0.299 0.000 0.887 101 S CB 1.018 64.045 63.200 -0.288 0.000 1.094 101 S HN 0.458 nan 8.310 nan 0.000 0.474 102 Y N 1.235 121.432 120.300 -0.170 0.000 2.457 102 Y HA 0.114 4.664 4.550 0.000 0.000 0.341 102 Y C 2.110 177.951 175.900 -0.098 0.000 1.240 102 Y CA 0.265 58.291 58.100 -0.124 0.000 1.437 102 Y CB 0.820 39.172 38.460 -0.179 0.000 1.328 102 Y HN 0.852 nan 8.280 nan 0.000 0.588 103 T N -2.206 112.423 114.554 0.125 0.000 2.955 103 T HA 0.262 4.612 4.350 0.000 0.000 0.251 103 T C 0.654 175.371 174.700 0.029 0.000 1.002 103 T CA 0.169 62.290 62.100 0.035 0.000 0.970 103 T CB 0.174 69.044 68.868 0.003 0.000 1.091 103 T HN 0.581 nan 8.240 nan 0.000 0.495 104 A N 1.963 124.806 122.820 0.038 0.000 3.056 104 A HA 0.642 4.962 4.320 0.000 0.000 0.274 104 A C 1.330 178.917 177.584 0.006 0.000 1.661 104 A CA -0.461 51.588 52.037 0.020 0.000 1.363 104 A CB -0.973 18.047 19.000 0.034 0.000 1.139 104 A HN 0.528 nan 8.150 nan 0.000 0.598 105 L N -0.120 121.101 121.223 -0.003 0.000 2.109 105 L HA -0.122 4.218 4.340 0.000 0.000 0.207 105 L C 2.359 179.135 176.870 -0.156 0.000 1.086 105 L CA 1.186 56.013 54.840 -0.022 0.000 0.760 105 L CB -0.274 41.788 42.059 0.005 0.000 0.910 105 L HN 0.639 nan 8.230 nan 0.000 0.437 106 E N -0.234 119.886 120.200 -0.133 0.000 2.150 106 E HA -0.158 4.192 4.350 0.000 0.000 0.193 106 E C 2.262 178.753 176.600 -0.181 0.000 0.985 106 E CA 0.994 57.289 56.400 -0.175 0.000 0.814 106 E CB 0.110 29.746 29.700 -0.107 0.000 0.752 106 E HN 0.293 nan 8.360 nan 0.000 0.466 107 V N 0.645 120.497 119.914 -0.103 0.000 2.379 107 V HA -0.235 3.885 4.120 0.000 0.000 0.245 107 V C 2.048 178.062 176.094 -0.134 0.000 1.044 107 V CA 1.568 63.844 62.300 -0.041 0.000 1.036 107 V CB -0.540 31.333 31.823 0.083 0.000 0.664 107 V HN 0.312 nan 8.190 nan 0.000 0.453 108 Y N 1.597 121.589 120.300 -0.513 0.000 2.200 108 Y HA -0.153 4.398 4.550 0.000 0.000 0.290 108 Y C 2.661 178.105 175.900 -0.759 0.000 1.137 108 Y CA 1.483 58.973 58.100 -1.017 0.000 1.163 108 Y CB -0.458 37.435 38.460 -0.946 0.000 0.988 108 Y HN 0.111 nan 8.280 nan 0.000 0.518 109 R N -0.076 119.858 120.500 -0.945 0.000 2.081 109 R HA -0.139 4.201 4.340 0.000 0.000 0.235 109 R C 2.471 178.230 176.300 -0.902 0.000 1.131 109 R CA 1.215 56.369 56.100 -1.576 0.000 0.960 109 R CB -0.699 28.751 30.300 -1.417 0.000 0.856 109 R HN 0.412 nan 8.270 nan 0.000 0.436 110 A N 1.214 123.738 122.820 -0.493 0.000 2.024 110 A HA -0.190 4.130 4.320 0.000 0.000 0.220 110 A C 2.183 179.662 177.584 -0.176 0.000 1.164 110 A CA 1.880 53.755 52.037 -0.271 0.000 0.643 110 A CB -0.531 18.376 19.000 -0.154 0.000 0.806 110 A HN 0.465 nan 8.150 nan 0.000 0.451 111 S N -0.671 114.938 115.700 -0.151 0.000 2.442 111 S HA -0.139 4.331 4.470 0.000 0.000 0.236 111 S C 0.692 175.296 174.600 0.007 0.000 1.007 111 S CA 1.119 59.320 58.200 0.002 0.000 0.965 111 S CB -0.543 62.742 63.200 0.141 0.000 0.773 111 S HN 0.634 nan 8.310 nan 0.000 0.504 112 E N 0.228 120.380 120.200 -0.080 0.000 2.494 112 E HA -0.178 4.172 4.350 0.000 0.000 0.249 112 E C -0.384 176.328 176.600 0.187 0.000 1.184 112 E CA 0.741 57.183 56.400 0.071 0.000 0.727 112 E CB -1.781 27.941 29.700 0.037 0.000 1.281 112 E HN 0.459 nan 8.360 nan 0.000 0.405 113 S N 0.611 116.454 115.700 0.237 0.000 2.259 113 S HA 0.300 4.770 4.470 0.000 0.000 0.181 113 S C -2.464 172.314 174.600 0.296 0.000 1.589 113 S CA -1.402 56.936 58.200 0.231 0.000 1.234 113 S CB 0.748 64.075 63.200 0.211 0.000 1.119 113 S HN 0.016 nan 8.310 nan 0.000 0.458 114 P HA 0.251 nan 4.420 nan 0.000 0.275 114 P C -0.790 176.618 177.300 0.180 0.000 1.227 114 P CA -0.223 62.883 63.100 0.009 0.000 0.781 114 P CB 0.588 31.978 31.700 -0.516 0.000 0.906 115 E N 1.747 122.165 120.200 0.363 0.000 2.089 115 E HA 0.107 4.457 4.350 0.000 0.000 0.284 115 E C 0.405 177.122 176.600 0.195 0.000 1.023 115 E CA -0.059 56.516 56.400 0.293 0.000 0.819 115 E CB 0.788 30.728 29.700 0.400 0.000 1.076 115 E HN 0.478 nan 8.360 nan 0.000 0.396 116 E N 1.292 121.513 120.200 0.036 0.000 2.474 116 E HA 0.077 4.427 4.350 0.000 0.000 0.215 116 E C -0.263 176.224 176.600 -0.189 0.000 0.867 116 E CA 0.330 56.686 56.400 -0.074 0.000 1.135 116 E CB 1.188 30.833 29.700 -0.091 0.000 1.147 116 E HN 0.227 nan 8.360 nan 0.000 0.534 117 T N 0.639 115.107 114.554 -0.144 0.000 2.881 117 T HA 0.653 5.003 4.350 0.000 0.000 0.290 117 T C -0.278 174.339 174.700 -0.139 0.000 1.000 117 T CA -0.295 61.692 62.100 -0.189 0.000 0.978 117 T CB 1.917 70.698 68.868 -0.146 0.000 0.997 117 T HN 0.297 nan 8.240 nan 0.000 0.443 118 G N 1.555 110.252 108.800 -0.173 0.000 2.359 118 G HA2 0.417 4.377 3.960 0.000 0.000 0.293 118 G HA3 0.417 4.377 3.960 0.000 0.000 0.293 118 G C -0.568 174.257 174.900 -0.125 0.000 1.300 118 G CA -0.369 44.668 45.100 -0.106 0.000 0.888 118 G HN 0.896 nan 8.290 nan 0.000 0.541 119 T N -0.674 113.837 114.554 -0.072 0.000 2.910 119 T HA 0.634 4.985 4.350 0.000 0.000 0.293 119 T C 1.254 175.917 174.700 -0.061 0.000 1.015 119 T CA -0.385 61.674 62.100 -0.070 0.000 1.094 119 T CB 1.422 70.269 68.868 -0.034 0.000 0.968 119 T HN 0.564 nan 8.240 nan 0.000 0.521 120 L N 0.900 122.065 121.223 -0.097 0.000 2.526 120 L HA 0.564 4.904 4.340 0.000 0.000 0.210 120 L C 1.099 177.950 176.870 -0.031 0.000 1.048 120 L CA -0.047 54.745 54.840 -0.081 0.000 0.852 120 L CB -0.046 41.832 42.059 -0.302 0.000 1.128 120 L HN 0.913 nan 8.230 nan 0.000 0.482 121 A N -0.176 122.600 122.820 -0.073 0.000 2.589 121 A HA 0.670 4.990 4.320 0.000 0.000 0.296 121 A C -1.481 176.100 177.584 -0.004 0.000 1.062 121 A CA -0.358 51.678 52.037 -0.000 0.000 0.686 121 A CB 1.779 20.778 19.000 -0.001 0.000 1.282 121 A HN -0.187 nan 8.150 nan 0.000 0.404 122 V N 1.247 121.172 119.914 0.019 0.000 2.531 122 V HA 0.680 4.800 4.120 0.000 0.000 0.301 122 V C -0.533 175.540 176.094 -0.035 0.000 1.034 122 V CA -0.586 61.708 62.300 -0.010 0.000 0.865 122 V CB 1.499 33.319 31.823 -0.005 0.000 0.995 122 V HN 0.791 nan 8.190 nan 0.000 0.424 123 V N 2.659 122.485 119.914 -0.145 0.000 2.735 123 V HA 0.809 4.929 4.120 0.000 0.000 0.310 123 V C 0.559 176.328 176.094 -0.542 0.000 1.061 123 V CA -0.431 61.650 62.300 -0.366 0.000 0.913 123 V CB 2.278 33.773 31.823 -0.546 0.000 1.005 123 V HN 0.977 nan 8.190 nan 0.000 0.428 124 G N 2.015 110.428 108.800 -0.645 0.000 2.367 124 G HA2 0.642 4.602 3.960 0.000 0.000 0.314 124 G HA3 0.642 4.602 3.960 0.000 0.000 0.314 124 G C -1.209 173.201 174.900 -0.816 0.000 1.130 124 G CA -0.247 44.533 45.100 -0.534 0.000 0.864 124 G HN 0.464 nan 8.290 nan 0.000 0.486 125 F N 1.243 121.031 119.950 -0.270 0.000 2.366 125 F HA 0.353 4.880 4.527 0.000 0.000 0.366 125 F C 0.644 176.317 175.800 -0.212 0.000 1.096 125 F CA -0.868 56.954 58.000 -0.297 0.000 1.060 125 F CB 2.088 40.900 39.000 -0.314 0.000 1.282 125 F HN 0.269 nan 8.300 nan 0.000 0.450 126 K N 3.321 123.707 120.400 -0.023 0.000 2.339 126 K HA 0.395 4.715 4.320 0.000 0.000 0.286 126 K C -0.594 176.001 176.600 -0.009 0.000 1.050 126 K CA -0.397 55.873 56.287 -0.029 0.000 0.956 126 K CB 0.868 33.343 32.500 -0.041 0.000 0.990 126 K HN 0.413 nan 8.250 nan 0.000 0.475 127 V N 7.382 127.282 119.914 -0.023 0.000 2.479 127 V HA -0.008 4.112 4.120 0.000 0.000 0.281 127 V C 1.254 177.338 176.094 -0.016 0.000 1.031 127 V CA 0.084 62.367 62.300 -0.028 0.000 1.038 127 V CB 0.657 32.454 31.823 -0.043 0.000 0.981 127 V HN 0.829 nan 8.190 nan 0.000 0.478 128 L N 3.278 124.497 121.223 -0.008 0.000 2.253 128 L HA 0.226 4.566 4.340 0.000 0.000 0.205 128 L C 0.765 177.630 176.870 -0.008 0.000 1.078 128 L CA 0.709 55.549 54.840 -0.001 0.000 0.805 128 L CB -0.007 42.060 42.059 0.013 0.000 0.963 128 L HN 0.619 nan 8.230 nan 0.000 0.459 129 Q N 0.369 120.159 119.800 -0.015 0.000 2.347 129 Q HA 0.283 4.623 4.340 0.000 0.000 0.271 129 Q C -0.930 175.052 176.000 -0.029 0.000 1.064 129 Q CA -0.482 55.310 55.803 -0.019 0.000 0.800 129 Q CB 2.925 31.653 28.738 -0.017 0.000 1.304 129 Q HN -0.055 nan 8.270 nan 0.000 0.438 130 K N 3.129 123.513 120.400 -0.028 0.000 2.220 130 K HA 0.218 4.538 4.320 0.000 0.000 0.283 130 K C -1.074 175.506 176.600 -0.033 0.000 1.098 130 K CA 0.255 56.521 56.287 -0.034 0.000 0.928 130 K CB 0.260 32.743 32.500 -0.029 0.000 1.214 130 K HN 0.463 nan 8.250 nan 0.000 0.442 131 K N 2.457 122.833 120.400 -0.040 0.000 2.569 131 K HA 0.250 4.570 4.320 0.000 0.000 0.259 131 K C -1.473 175.100 176.600 -0.046 0.000 0.932 131 K CA -0.682 55.583 56.287 -0.037 0.000 0.833 131 K CB 1.556 34.037 32.500 -0.032 0.000 1.340 131 K HN 0.564 nan 8.250 nan 0.000 0.429 132 A N 2.145 124.942 122.820 -0.039 0.000 2.566 132 A HA 0.257 4.577 4.320 0.000 0.000 0.245 132 A C -0.087 177.468 177.584 -0.049 0.000 1.056 132 A CA 1.007 53.019 52.037 -0.041 0.000 0.757 132 A CB 0.156 19.139 19.000 -0.029 0.000 0.979 132 A HN 0.593 nan 8.150 nan 0.000 0.508 133 T N 1.241 115.756 114.554 -0.064 0.000 2.889 133 T HA 0.616 4.966 4.350 0.000 0.000 0.315 133 T C -0.717 173.934 174.700 -0.082 0.000 1.291 133 T CA -0.274 61.780 62.100 -0.076 0.000 1.028 133 T CB 1.411 70.221 68.868 -0.098 0.000 1.235 133 T HN 0.680 nan 8.240 nan 0.000 0.491 134 T N 2.428 116.938 114.554 -0.073 0.000 2.841 134 T HA 0.665 5.015 4.350 0.000 0.000 0.283 134 T C -0.779 173.871 174.700 -0.083 0.000 1.000 134 T CA -0.514 61.554 62.100 -0.054 0.000 0.977 134 T CB 1.421 70.274 68.868 -0.026 0.000 0.979 134 T HN 0.462 nan 8.240 nan 0.000 0.446 135 V N 3.904 123.771 119.914 -0.079 0.000 2.459 135 V HA 0.788 4.908 4.120 0.000 0.000 0.295 135 V C -0.102 175.938 176.094 -0.090 0.000 1.029 135 V CA -0.750 61.480 62.300 -0.117 0.000 0.874 135 V CB 1.520 33.213 31.823 -0.217 0.000 0.985 135 V HN 0.823 nan 8.190 nan 0.000 0.438 136 V N 1.023 120.878 119.914 -0.099 0.000 3.007 136 V HA 0.677 4.797 4.120 0.000 0.000 0.311 136 V C -0.837 175.178 176.094 -0.132 0.000 1.120 136 V CA -1.068 61.177 62.300 -0.092 0.000 0.980 136 V CB 1.923 33.758 31.823 0.021 0.000 1.033 136 V HN 0.536 nan 8.190 nan 0.000 0.429 137 F N 1.440 121.436 119.950 0.077 0.000 2.495 137 F HA 0.601 5.128 4.527 0.000 0.000 0.365 137 F C 0.718 176.566 175.800 0.081 0.000 1.090 137 F CA 0.466 58.519 58.000 0.089 0.000 1.235 137 F CB 0.672 39.721 39.000 0.081 0.000 1.119 137 F HN 0.752 nan 8.300 nan 0.000 0.562 138 E N 2.380 122.732 120.200 0.254 0.000 2.290 138 E HA 0.146 4.496 4.350 0.000 0.000 0.274 138 E C -1.420 175.272 176.600 0.153 0.000 0.889 138 E CA -0.970 55.529 56.400 0.165 0.000 0.760 138 E CB 1.278 31.047 29.700 0.115 0.000 1.206 138 E HN 0.470 nan 8.360 nan 0.000 0.419 139 D N 1.517 121.989 120.400 0.120 0.000 2.478 139 D HA 0.010 4.650 4.640 0.000 0.000 0.234 139 D C -0.552 175.802 176.300 0.090 0.000 1.154 139 D CA 0.810 54.869 54.000 0.098 0.000 0.874 139 D CB 1.304 42.148 40.800 0.073 0.000 1.198 139 D HN 0.191 nan 8.370 nan 0.000 0.455 140 S N 0.542 116.294 115.700 0.087 0.000 2.548 140 S HA 0.148 4.618 4.470 0.000 0.000 0.286 140 S C 0.911 175.550 174.600 0.064 0.000 1.098 140 S CA -0.753 57.493 58.200 0.078 0.000 0.930 140 S CB 1.358 64.614 63.200 0.092 0.000 1.070 140 S HN 0.309 nan 8.310 nan 0.000 0.480 141 E N 1.442 121.674 120.200 0.054 0.000 2.097 141 E HA -0.169 4.181 4.350 0.000 0.000 0.196 141 E C 1.781 178.411 176.600 0.049 0.000 1.000 141 E CA 1.990 58.417 56.400 0.046 0.000 0.804 141 E CB -0.560 29.163 29.700 0.038 0.000 0.740 141 E HN 0.915 nan 8.360 nan 0.000 0.454 142 T N -1.263 113.324 114.554 0.055 0.000 3.025 142 T HA -0.087 4.263 4.350 0.000 0.000 0.270 142 T C 1.225 175.965 174.700 0.067 0.000 1.126 142 T CA 0.703 62.837 62.100 0.058 0.000 1.105 142 T CB -0.101 68.803 68.868 0.060 0.000 0.884 142 T HN -0.016 nan 8.240 nan 0.000 0.522 143 M N 2.086 121.729 119.600 0.072 0.000 2.634 143 M HA 0.294 4.774 4.480 0.000 0.000 0.211 143 M C -1.868 174.471 176.300 0.064 0.000 1.019 143 M CA -2.171 53.175 55.300 0.077 0.000 0.834 143 M CB 2.003 34.660 32.600 0.095 0.000 1.376 143 M HN -0.059 nan 8.290 nan 0.000 0.465 144 P HA -0.137 nan 4.420 nan 0.000 0.216 144 P C 0.309 177.633 177.300 0.040 0.000 1.150 144 P CA 1.528 64.654 63.100 0.045 0.000 0.837 144 P CB 0.099 31.824 31.700 0.041 0.000 0.786 145 N N -0.258 118.468 118.700 0.042 0.000 2.322 145 N HA 0.060 4.800 4.740 0.000 0.000 0.194 145 N C 1.128 176.654 175.510 0.028 0.000 1.126 145 N CA 0.181 53.250 53.050 0.031 0.000 0.845 145 N CB 0.082 38.587 38.487 0.030 0.000 0.976 145 N HN 0.125 nan 8.380 nan 0.000 0.475 146 G N 0.911 109.737 108.800 0.043 0.000 2.380 146 G HA2 0.263 4.223 3.960 0.000 0.000 0.242 146 G HA3 0.263 4.223 3.960 0.000 0.000 0.242 146 G C -0.003 174.920 174.900 0.039 0.000 1.298 146 G CA -0.300 44.832 45.100 0.054 0.000 0.878 146 G HN 0.194 nan 8.290 nan 0.000 0.542 147 I N 1.978 122.570 120.570 0.038 0.000 2.291 147 I HA 0.110 4.280 4.170 0.000 0.000 0.292 147 I C 0.784 176.921 176.117 0.032 0.000 1.064 147 I CA -0.138 61.158 61.300 -0.007 0.000 1.269 147 I CB 0.618 38.548 38.000 -0.117 0.000 1.418 147 I HN 0.629 nan 8.210 nan 0.000 0.485 148 T N 4.644 119.225 114.554 0.045 0.000 3.639 148 T HA -0.218 4.132 4.350 0.000 0.000 0.386 148 T C 1.134 175.917 174.700 0.139 0.000 0.764 148 T CA 0.838 62.992 62.100 0.089 0.000 1.954 148 T CB -1.355 67.567 68.868 0.090 0.000 1.755 148 T HN 1.256 nan 8.240 nan 0.000 0.715 149 G N 0.020 108.901 108.800 0.135 0.000 2.153 149 G HA2 -0.151 3.809 3.960 0.000 0.000 0.252 149 G HA3 -0.151 3.809 3.960 0.000 0.000 0.252 149 G C 0.199 175.208 174.900 0.182 0.000 0.994 149 G CA 0.554 45.762 45.100 0.181 0.000 0.698 149 G HN 1.934 nan 8.290 nan 0.000 0.521 150 T N -2.325 112.301 114.554 0.120 0.000 2.861 150 T HA 0.712 5.062 4.350 0.000 0.000 0.287 150 T C -0.553 174.217 174.700 0.116 0.000 1.003 150 T CA 0.099 62.262 62.100 0.105 0.000 0.977 150 T CB 2.716 71.592 68.868 0.013 0.000 0.996 150 T HN 0.420 nan 8.240 nan 0.000 0.448 151 T N 4.260 118.860 114.554 0.077 0.000 2.840 151 T HA 0.579 4.929 4.350 0.000 0.000 0.287 151 T C -0.488 174.114 174.700 -0.164 0.000 0.991 151 T CA -0.662 61.394 62.100 -0.073 0.000 0.964 151 T CB 0.679 69.448 68.868 -0.164 0.000 0.954 151 T HN 0.603 nan 8.240 nan 0.000 0.438 152 L N 3.201 124.288 121.223 -0.227 0.000 2.334 152 L HA 0.722 5.062 4.340 0.000 0.000 0.273 152 L C -0.969 175.697 176.870 -0.341 0.000 1.013 152 L CA -1.014 53.748 54.840 -0.130 0.000 0.816 152 L CB 1.439 43.427 42.059 -0.119 0.000 1.278 152 L HN 0.540 nan 8.230 nan 0.000 0.431 153 F N 0.517 120.482 119.950 0.024 0.000 2.561 153 F HA 0.425 4.952 4.527 0.000 0.000 0.321 153 F C 0.256 176.034 175.800 -0.037 0.000 1.065 153 F CA -0.761 57.236 58.000 -0.004 0.000 0.934 153 F CB 1.820 40.791 39.000 -0.048 0.000 1.215 153 F HN 0.554 nan 8.300 nan 0.000 0.471 154 N N -0.282 118.562 118.700 0.240 0.000 2.671 154 N HA 0.203 4.943 4.740 0.000 0.000 0.303 154 N C -0.042 175.585 175.510 0.195 0.000 1.277 154 N CA -0.894 52.238 53.050 0.137 0.000 0.933 154 N CB 0.097 38.662 38.487 0.130 0.000 1.190 154 N HN 0.691 nan 8.380 nan 0.000 0.600 155 W N -1.322 119.900 121.300 -0.131 0.000 3.077 155 W HA 0.249 4.909 4.660 -0.000 0.000 0.245 155 W C -0.239 176.044 176.519 -0.393 0.000 1.316 155 W CA -0.501 56.679 57.345 -0.275 0.000 1.537 155 W CB -1.774 27.349 29.460 -0.562 0.000 1.131 155 W HN 0.535 nan 8.180 nan 0.000 0.695 156 Y N 0.789 121.307 120.300 0.363 0.000 2.482 156 Y HA 0.380 4.930 4.550 0.000 0.000 0.270 156 Y C 2.281 178.259 175.900 0.130 0.000 1.152 156 Y CA 0.457 58.667 58.100 0.182 0.000 1.292 156 Y CB -0.249 38.311 38.460 0.167 0.000 1.070 156 Y HN 0.135 nan 8.280 nan 0.000 0.528 157 G N 0.051 109.000 108.800 0.248 0.000 2.157 157 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 157 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 157 G C -0.198 174.863 174.900 0.267 0.000 0.979 157 G CA -0.234 44.965 45.100 0.166 0.000 0.650 157 G HN 0.276 nan 8.290 nan 0.000 0.529 158 N N 0.672 119.572 118.700 0.334 0.000 2.518 158 N HA 0.417 5.157 4.740 0.000 0.000 0.283 158 N C 0.653 176.368 175.510 0.343 0.000 1.119 158 N CA -0.351 52.886 53.050 0.312 0.000 0.983 158 N CB 0.629 39.254 38.487 0.231 0.000 1.139 158 N HN 0.372 nan 8.380 nan 0.000 0.465 159 R N 1.092 121.737 120.500 0.242 0.000 2.570 159 R HA 0.194 4.534 4.340 0.000 0.000 0.277 159 R C 0.112 176.430 176.300 0.030 0.000 1.039 159 R CA 0.097 56.183 56.100 -0.023 0.000 1.065 159 R CB 0.392 30.648 30.300 -0.074 0.000 0.964 159 R HN 0.482 nan 8.270 nan 0.000 0.428 160 I N 3.454 124.026 120.570 0.003 0.000 2.301 160 I HA 0.023 4.193 4.170 0.000 0.000 0.292 160 I C 1.062 177.258 176.117 0.132 0.000 1.046 160 I CA 0.246 61.606 61.300 0.100 0.000 1.282 160 I CB 1.167 39.249 38.000 0.136 0.000 1.409 160 I HN 0.561 nan 8.210 nan 0.000 0.484 161 Q N 3.753 123.604 119.800 0.085 0.000 2.319 161 Q HA 0.142 4.482 4.340 0.000 0.000 0.209 161 Q C 0.126 176.128 176.000 0.004 0.000 0.884 161 Q CA -0.002 55.825 55.803 0.039 0.000 0.938 161 Q CB 0.756 29.508 28.738 0.024 0.000 1.098 161 Q HN 0.837 nan 8.270 nan 0.000 0.517 162 S N -2.868 112.850 115.700 0.030 0.000 2.656 162 S HA 0.657 5.127 4.470 0.000 0.000 0.273 162 S C 0.428 175.054 174.600 0.044 0.000 1.168 162 S CA -0.248 57.943 58.200 -0.015 0.000 0.817 162 S CB 1.493 64.689 63.200 -0.007 0.000 1.146 162 S HN 0.263 nan 8.310 nan 0.000 0.475 163 G N -0.218 108.596 108.800 0.023 0.000 2.157 163 G HA2 -0.104 3.856 3.960 0.000 0.000 0.248 163 G HA3 -0.104 3.856 3.960 0.000 0.000 0.248 163 G C -0.343 174.675 174.900 0.197 0.000 0.979 163 G CA 0.763 45.920 45.100 0.095 0.000 0.650 163 G HN 2.054 nan 8.290 nan 0.000 0.529 164 Y N -1.182 119.166 120.300 0.081 0.000 2.625 164 Y HA 0.816 5.366 4.550 0.000 0.000 0.338 164 Y C -0.446 175.570 175.900 0.193 0.000 1.123 164 Y CA -2.269 55.889 58.100 0.096 0.000 1.046 164 Y CB 0.774 39.207 38.460 -0.046 0.000 1.299 164 Y HN 0.746 nan 8.280 nan 0.000 0.464 165 F N -0.484 119.486 119.950 0.034 0.000 2.691 165 F HA 0.898 5.425 4.527 0.000 0.000 0.334 165 F C -1.836 174.038 175.800 0.123 0.000 1.107 165 F CA -2.007 55.949 58.000 -0.073 0.000 0.991 165 F CB 0.915 39.885 39.000 -0.050 0.000 1.400 165 F HN 0.365 nan 8.300 nan 0.000 0.503 166 V N 2.511 122.467 119.914 0.071 0.000 2.417 166 V HA 0.420 4.540 4.120 0.000 0.000 0.291 166 V C -0.210 175.897 176.094 0.022 0.000 1.024 166 V CA -0.661 61.613 62.300 -0.044 0.000 0.861 166 V CB 1.339 33.142 31.823 -0.034 0.000 0.985 166 V HN 0.605 nan 8.190 nan 0.000 0.436 167 I N 4.706 125.231 120.570 -0.075 0.000 2.328 167 I HA 0.323 4.493 4.170 0.000 0.000 0.287 167 I C 0.088 176.266 176.117 0.102 0.000 1.012 167 I CA -0.654 60.639 61.300 -0.012 0.000 1.195 167 I CB 1.407 39.279 38.000 -0.213 0.000 1.350 167 I HN 0.527 nan 8.210 nan 0.000 0.464 168 Q N 7.346 127.229 119.800 0.137 0.000 2.392 168 Q HA 0.242 4.582 4.340 0.000 0.000 0.262 168 Q C -2.063 173.964 176.000 0.045 0.000 1.003 168 Q CA -1.289 54.607 55.803 0.154 0.000 0.888 168 Q CB 0.345 29.149 28.738 0.109 0.000 1.260 168 Q HN 0.382 nan 8.270 nan 0.000 0.435 169 P HA 0.109 nan 4.420 nan 0.000 0.274 169 P C 0.042 177.310 177.300 -0.054 0.000 1.246 169 P CA -0.309 62.699 63.100 -0.154 0.000 0.795 169 P CB 0.459 31.932 31.700 -0.378 0.000 1.006 170 G N 0.130 108.902 108.800 -0.046 0.000 2.699 170 G HA2 0.041 4.001 3.960 0.000 0.000 0.246 170 G HA3 0.041 4.001 3.960 0.000 0.000 0.246 170 G C -0.169 174.835 174.900 0.175 0.000 1.219 170 G CA -0.365 44.776 45.100 0.068 0.000 0.866 170 G HN 0.603 nan 8.290 nan 0.000 0.572 171 E N -1.140 119.121 120.200 0.103 0.000 2.404 171 E HA 0.208 4.558 4.350 0.000 0.000 0.261 171 E C -0.194 176.437 176.600 0.051 0.000 1.074 171 E CA -0.159 56.280 56.400 0.065 0.000 0.917 171 E CB 0.502 30.215 29.700 0.021 0.000 0.965 171 E HN 0.236 nan 8.360 nan 0.000 0.433 172 I N 3.261 123.798 120.570 -0.056 0.000 2.412 172 I HA 0.110 4.280 4.170 0.000 0.000 0.296 172 I C -0.128 175.927 176.117 -0.104 0.000 0.987 172 I CA -0.575 60.631 61.300 -0.156 0.000 1.180 172 I CB 1.279 39.073 38.000 -0.344 0.000 1.340 172 I HN 0.621 nan 8.210 nan 0.000 0.455 173 N N 2.782 121.429 118.700 -0.088 0.000 2.725 173 N HA -0.157 4.583 4.740 0.000 0.000 0.251 173 N C -0.415 175.070 175.510 -0.041 0.000 1.031 173 N CA 0.463 53.476 53.050 -0.061 0.000 0.720 173 N CB -0.878 37.568 38.487 -0.069 0.000 0.930 173 N HN 0.517 nan 8.380 nan 0.000 0.543 174 S N 0.024 115.708 115.700 -0.028 0.000 2.549 174 S HA 0.357 4.827 4.470 0.000 0.000 0.286 174 S C 1.069 175.659 174.600 -0.016 0.000 1.314 174 S CA -0.021 58.169 58.200 -0.017 0.000 1.062 174 S CB 0.917 64.113 63.200 -0.006 0.000 0.865 174 S HN 0.508 nan 8.310 nan 0.000 0.498 175 A N 4.866 127.677 122.820 -0.014 0.000 2.425 175 A HA 0.483 4.804 4.320 0.000 0.000 0.242 175 A C -0.964 176.615 177.584 -0.009 0.000 1.077 175 A CA -1.092 50.937 52.037 -0.012 0.000 0.781 175 A CB -0.781 18.212 19.000 -0.012 0.000 1.020 175 A HN 0.703 nan 8.150 nan 0.000 0.494 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 176 P CB 0.000 31.697 31.700 -0.006 0.000 0.726