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 3mvk_1_J DATA FIRST_RESID 5 DATA SEQUENCE IPKIIPPELL KVLCEXGHGD QLVIADGNFP AESIGKNAIV VRXDGHGGGE DATA SEQUENCE ILKAILTVFP LDTYVDKPAT LXEKVPGDTV ATPIWDVYAG LIKEHDERGA DATA SEQUENCE DAIGSLERFA FYEQAKNAYC VIASGESAQY ANLILQKGVV F 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.122 176.117 0.008 0.000 1.063 5 I CA 0.000 61.308 61.300 0.013 0.000 1.566 5 I CB 0.000 38.006 38.000 0.010 0.000 1.214 6 P HA 0.272 nan 4.420 nan 0.000 0.262 6 P C 1.062 178.353 177.300 -0.016 0.000 1.182 6 P CA 0.079 63.176 63.100 -0.006 0.000 0.761 6 P CB 0.655 32.345 31.700 -0.017 0.000 0.795 7 K N 2.910 123.303 120.400 -0.011 0.000 2.209 7 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 7 K C 1.574 178.159 176.600 -0.024 0.000 1.048 7 K CA 1.868 58.150 56.287 -0.008 0.000 0.940 7 K CB -1.308 31.195 32.500 0.006 0.000 0.729 7 K HN 0.793 nan 8.250 nan 0.000 0.451 8 I N -2.543 117.988 120.570 -0.065 0.000 3.001 8 I HA 0.199 4.369 4.170 -0.000 0.000 0.268 8 I C 0.686 176.728 176.117 -0.124 0.000 1.267 8 I CA -0.004 61.212 61.300 -0.140 0.000 1.472 8 I CB -0.115 37.679 38.000 -0.344 0.000 1.089 8 I HN 0.096 nan 8.210 nan 0.000 0.468 9 I N 4.917 125.441 120.570 -0.076 0.000 2.379 9 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 9 I C -1.808 174.295 176.117 -0.023 0.000 1.063 9 I CA -1.777 59.492 61.300 -0.053 0.000 1.351 9 I CB 0.189 38.166 38.000 -0.037 0.000 1.410 9 I HN 0.059 nan 8.210 nan 0.000 0.505 10 P HA 0.229 nan 4.420 nan 0.000 0.274 10 P C -2.322 174.982 177.300 0.007 0.000 1.246 10 P CA -1.537 61.565 63.100 0.004 0.000 0.795 10 P CB 0.271 31.978 31.700 0.012 0.000 1.006 11 P HA -0.199 nan 4.420 nan 0.000 0.216 11 P C 1.565 178.875 177.300 0.017 0.000 1.153 11 P CA 1.596 64.703 63.100 0.013 0.000 0.858 11 P CB -0.015 31.693 31.700 0.013 0.000 0.789 12 E N -0.820 119.389 120.200 0.016 0.000 2.110 12 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 12 E C 1.806 178.422 176.600 0.026 0.000 0.988 12 E CA 0.792 57.203 56.400 0.019 0.000 0.804 12 E CB -0.460 29.248 29.700 0.012 0.000 0.745 12 E HN 0.034 nan 8.360 nan 0.000 0.458 13 L N 0.706 121.940 121.223 0.018 0.000 2.109 13 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 13 L C 2.180 179.069 176.870 0.033 0.000 1.086 13 L CA 1.034 55.887 54.840 0.021 0.000 0.760 13 L CB -0.513 41.545 42.059 -0.001 0.000 0.910 13 L HN 0.233 nan 8.230 nan 0.000 0.437 14 L N 0.062 121.300 121.223 0.025 0.000 2.012 14 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 14 L C 2.595 179.490 176.870 0.042 0.000 1.073 14 L CA 2.122 56.980 54.840 0.030 0.000 0.748 14 L CB -0.834 41.236 42.059 0.020 0.000 0.891 14 L HN 0.390 nan 8.230 nan 0.000 0.431 15 K N -1.185 119.241 120.400 0.043 0.000 2.032 15 K HA -0.167 4.152 4.320 -0.000 0.000 0.209 15 K C 1.934 178.586 176.600 0.085 0.000 1.048 15 K CA 1.959 58.277 56.287 0.053 0.000 0.927 15 K CB -0.202 32.327 32.500 0.049 0.000 0.712 15 K HN 0.260 nan 8.250 nan 0.000 0.441 16 V N 1.741 121.723 119.914 0.113 0.000 2.287 16 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 16 V C 2.324 178.520 176.094 0.171 0.000 1.053 16 V CA 1.826 64.248 62.300 0.202 0.000 1.027 16 V CB -0.367 31.563 31.823 0.178 0.000 0.646 16 V HN 0.341 nan 8.190 nan 0.000 0.447 17 L N -0.935 120.365 121.223 0.128 0.000 2.131 17 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 17 L C 2.601 179.520 176.870 0.082 0.000 1.092 17 L CA 1.523 56.455 54.840 0.152 0.000 0.759 17 L CB -0.663 41.486 42.059 0.150 0.000 0.903 17 L HN 0.473 nan 8.230 nan 0.000 0.435 18 C N 0.242 119.569 119.300 0.046 0.000 2.457 18 C HA -0.055 4.405 4.460 -0.000 0.000 0.278 18 C C 1.838 176.810 174.990 -0.029 0.000 1.309 18 C CA 0.070 59.090 59.018 0.004 0.000 1.735 18 C CB -0.782 26.963 27.740 0.009 0.000 1.992 18 C HN 0.522 nan 8.230 nan 0.000 0.493 22 H N 0.118 119.041 119.070 -0.244 0.000 3.091 22 H HA 0.364 4.920 4.556 -0.000 0.000 0.289 22 H C 1.496 176.699 175.328 -0.209 0.000 0.995 22 H CA 1.381 57.271 56.048 -0.263 0.000 1.461 22 H CB 0.163 29.732 29.762 -0.322 0.000 1.510 22 H HN 1.705 nan 8.280 nan 0.000 0.546 23 G N 4.327 113.022 108.800 -0.174 0.000 2.234 23 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.235 23 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.235 23 G C 0.083 174.924 174.900 -0.099 0.000 0.997 23 G CA 0.074 45.047 45.100 -0.212 0.000 0.623 23 G HN 0.647 nan 8.290 nan 0.000 0.514 24 D N 1.493 121.843 120.400 -0.083 0.000 2.423 24 D HA 0.399 5.039 4.640 -0.000 0.000 0.238 24 D C 0.793 177.134 176.300 0.069 0.000 1.142 24 D CA 0.703 54.685 54.000 -0.029 0.000 0.884 24 D CB 0.547 41.291 40.800 -0.095 0.000 1.199 24 D HN 0.545 nan 8.370 nan 0.000 0.438 25 Q N 0.444 120.299 119.800 0.091 0.000 2.345 25 Q HA 0.592 4.932 4.340 -0.000 0.000 0.268 25 Q C -0.686 175.377 176.000 0.105 0.000 1.054 25 Q CA -1.039 54.824 55.803 0.100 0.000 0.835 25 Q CB 2.170 30.922 28.738 0.023 0.000 1.339 25 Q HN 0.313 nan 8.270 nan 0.000 0.447 26 L N -1.783 119.461 121.223 0.036 0.000 2.333 26 L HA 0.845 5.185 4.340 -0.000 0.000 0.263 26 L C -1.043 175.762 176.870 -0.109 0.000 1.014 26 L CA -0.995 53.823 54.840 -0.037 0.000 0.820 26 L CB 1.399 43.398 42.059 -0.101 0.000 1.352 26 L HN 0.293 nan 8.230 nan 0.000 0.421 27 V N 2.569 122.418 119.914 -0.108 0.000 2.409 27 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 27 V C 0.029 176.026 176.094 -0.160 0.000 1.020 27 V CA -0.322 61.893 62.300 -0.142 0.000 0.848 27 V CB 1.482 33.222 31.823 -0.138 0.000 0.990 27 V HN 0.667 nan 8.190 nan 0.000 0.430 28 I N 4.712 125.175 120.570 -0.178 0.000 2.291 28 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 28 I C 0.718 176.727 176.117 -0.180 0.000 1.064 28 I CA 0.016 61.219 61.300 -0.160 0.000 1.269 28 I CB 1.059 38.953 38.000 -0.178 0.000 1.418 28 I HN 0.694 nan 8.210 nan 0.000 0.485 29 A N 5.512 128.218 122.820 -0.191 0.000 2.301 29 A HA 0.444 4.764 4.320 -0.000 0.000 0.298 29 A C -0.179 177.370 177.584 -0.059 0.000 1.185 29 A CA -0.767 51.096 52.037 -0.290 0.000 0.830 29 A CB 0.442 19.310 19.000 -0.219 0.000 1.112 29 A HN 0.761 nan 8.150 nan 0.000 0.508 30 D N 1.580 121.974 120.400 -0.011 0.000 2.393 30 D HA 0.313 4.953 4.640 -0.000 0.000 0.246 30 D C 1.283 177.647 176.300 0.106 0.000 1.275 30 D CA 0.213 54.254 54.000 0.068 0.000 0.979 30 D CB 0.215 41.056 40.800 0.069 0.000 1.101 30 D HN 0.343 nan 8.370 nan 0.000 0.505 31 G N -0.783 108.063 108.800 0.076 0.000 2.471 31 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.219 31 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.219 31 G C 1.174 176.116 174.900 0.071 0.000 1.125 31 G CA 0.111 45.250 45.100 0.066 0.000 0.775 31 G HN 0.504 nan 8.290 nan 0.000 0.548 32 N N -0.411 118.333 118.700 0.073 0.000 2.422 32 N HA 0.055 4.795 4.740 -0.000 0.000 0.181 32 N C -0.029 175.544 175.510 0.105 0.000 1.080 32 N CA -0.248 52.834 53.050 0.054 0.000 0.893 32 N CB 0.158 38.644 38.487 -0.002 0.000 0.973 32 N HN 0.301 nan 8.380 nan 0.000 0.456 33 F N 3.758 123.711 119.950 0.005 0.000 2.471 33 F HA 0.188 4.715 4.527 -0.000 0.000 0.353 33 F C -1.554 174.260 175.800 0.024 0.000 1.113 33 F CA -2.020 56.007 58.000 0.045 0.000 1.262 33 F CB 0.804 39.852 39.000 0.080 0.000 1.146 33 F HN -0.060 nan 8.300 nan 0.000 0.578 34 P HA 0.127 nan 4.420 nan 0.000 0.230 34 P C -0.137 177.053 177.300 -0.184 0.000 1.791 34 P CA 0.246 63.136 63.100 -0.350 0.000 1.020 34 P CB 0.213 31.602 31.700 -0.519 0.000 1.977 35 A N 2.505 125.416 122.820 0.150 0.000 1.898 35 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 35 A C 2.124 179.783 177.584 0.125 0.000 1.181 35 A CA 1.205 53.426 52.037 0.307 0.000 0.620 35 A CB -0.481 18.682 19.000 0.272 0.000 0.819 35 A HN 0.242 nan 8.150 nan 0.000 0.442 36 E N 0.468 120.697 120.200 0.048 0.000 2.072 36 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 36 E C 2.494 179.088 176.600 -0.009 0.000 0.985 36 E CA 1.532 57.942 56.400 0.016 0.000 0.801 36 E CB -0.473 29.228 29.700 0.002 0.000 0.750 36 E HN 0.774 nan 8.360 nan 0.000 0.452 37 S N 1.129 116.801 115.700 -0.046 0.000 2.357 37 S HA -0.061 4.409 4.470 -0.000 0.000 0.221 37 S C 2.130 176.693 174.600 -0.062 0.000 1.031 37 S CA 0.435 58.593 58.200 -0.069 0.000 0.982 37 S CB -0.304 62.828 63.200 -0.113 0.000 0.853 37 S HN 0.045 nan 8.310 nan 0.000 0.458 38 I N 2.805 123.329 120.570 -0.077 0.000 2.208 38 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 38 I C 2.478 178.629 176.117 0.057 0.000 1.097 38 I CA 1.665 62.963 61.300 -0.003 0.000 1.363 38 I CB -1.913 36.137 38.000 0.083 0.000 1.051 38 I HN 0.538 nan 8.210 nan 0.000 0.413 39 G N 1.266 110.106 108.800 0.066 0.000 3.262 39 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.228 39 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.228 39 G C 1.470 176.372 174.900 0.004 0.000 1.197 39 G CA 0.067 45.193 45.100 0.043 0.000 0.819 39 G HN 0.544 nan 8.290 nan 0.000 0.531 40 K N -0.091 120.307 120.400 -0.002 0.000 2.152 40 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 40 K C 1.151 177.740 176.600 -0.019 0.000 1.048 40 K CA 1.156 57.435 56.287 -0.013 0.000 0.933 40 K CB -0.029 32.462 32.500 -0.016 0.000 0.721 40 K HN 0.079 nan 8.250 nan 0.000 0.447 41 N N 0.510 119.199 118.700 -0.017 0.000 2.251 41 N HA 0.201 4.941 4.740 -0.000 0.000 0.217 41 N C -0.469 175.012 175.510 -0.048 0.000 1.124 41 N CA 0.298 53.334 53.050 -0.024 0.000 0.843 41 N CB 1.193 39.674 38.487 -0.010 0.000 1.024 41 N HN 0.359 nan 8.380 nan 0.000 0.501 42 A N 0.022 122.803 122.820 -0.065 0.000 2.443 42 A HA 0.730 5.050 4.320 -0.000 0.000 0.278 42 A C -0.542 176.949 177.584 -0.155 0.000 1.252 42 A CA -0.574 51.386 52.037 -0.129 0.000 0.816 42 A CB 0.914 19.863 19.000 -0.087 0.000 1.369 42 A HN 0.081 nan 8.150 nan 0.000 0.446 43 I N 1.058 121.487 120.570 -0.236 0.000 2.304 43 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 43 I C -0.881 175.175 176.117 -0.101 0.000 1.018 43 I CA -0.413 60.778 61.300 -0.182 0.000 1.260 43 I CB 1.352 39.198 38.000 -0.257 0.000 1.390 43 I HN 0.189 nan 8.210 nan 0.000 0.475 44 V N 7.761 127.642 119.914 -0.055 0.000 2.350 44 V HA 0.293 4.413 4.120 -0.000 0.000 0.276 44 V C 0.085 176.172 176.094 -0.013 0.000 1.028 44 V CA -0.625 61.664 62.300 -0.020 0.000 0.860 44 V CB 1.668 33.493 31.823 0.002 0.000 0.990 44 V HN 0.375 nan 8.190 nan 0.000 0.453 45 V N 6.496 126.406 119.914 -0.007 0.000 2.370 45 V HA 0.513 4.633 4.120 -0.000 0.000 0.283 45 V C 0.450 176.554 176.094 0.016 0.000 1.023 45 V CA -0.869 61.431 62.300 0.001 0.000 0.857 45 V CB 1.488 33.308 31.823 -0.004 0.000 0.985 45 V HN 0.769 nan 8.190 nan 0.000 0.443 49 G N -0.369 108.343 108.800 -0.147 0.000 3.088 49 G HA2 0.066 4.026 3.960 -0.000 0.000 0.212 49 G HA3 0.066 4.026 3.960 -0.000 0.000 0.212 49 G C 0.158 174.770 174.900 -0.479 0.000 1.173 49 G CA 0.273 45.188 45.100 -0.308 0.000 0.779 49 G HN 0.197 nan 8.290 nan 0.000 0.540 50 H N -0.600 118.480 119.070 0.017 0.000 2.622 50 H HA 0.518 5.074 4.556 -0.000 0.000 0.363 50 H C 0.274 175.619 175.328 0.029 0.000 1.151 50 H CA -0.480 55.580 56.048 0.021 0.000 1.184 50 H CB 1.801 31.573 29.762 0.018 0.000 1.643 50 H HN 0.110 nan 8.280 nan 0.000 0.531 51 G N -0.337 108.562 108.800 0.166 0.000 2.528 51 G HA2 0.314 4.274 3.960 -0.000 0.000 0.289 51 G HA3 0.314 4.274 3.960 -0.000 0.000 0.289 51 G C 1.012 175.997 174.900 0.142 0.000 1.192 51 G CA -0.089 45.084 45.100 0.122 0.000 0.921 51 G HN 0.634 nan 8.290 nan 0.000 0.512 52 G N -0.157 108.745 108.800 0.169 0.000 2.418 52 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.217 52 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.217 52 G C 1.723 176.812 174.900 0.315 0.000 1.158 52 G CA 1.500 46.756 45.100 0.260 0.000 0.771 52 G HN 0.918 nan 8.290 nan 0.000 0.545 53 G N 1.403 110.383 108.800 0.299 0.000 2.421 53 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 53 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 53 G C 1.638 176.627 174.900 0.148 0.000 1.171 53 G CA 1.320 46.577 45.100 0.261 0.000 0.775 53 G HN 0.649 nan 8.290 nan 0.000 0.543 54 E N 0.303 120.569 120.200 0.110 0.000 2.110 54 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 54 E C 2.407 179.017 176.600 0.016 0.000 0.988 54 E CA 0.866 57.305 56.400 0.065 0.000 0.804 54 E CB -0.402 29.344 29.700 0.076 0.000 0.745 54 E HN 0.505 nan 8.360 nan 0.000 0.458 55 I N 0.736 121.315 120.570 0.015 0.000 2.202 55 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 55 I C 2.585 178.662 176.117 -0.068 0.000 1.091 55 I CA 0.659 61.932 61.300 -0.046 0.000 1.368 55 I CB -0.236 37.743 38.000 -0.036 0.000 1.058 55 I HN 0.142 nan 8.210 nan 0.000 0.410 56 L N 1.226 122.418 121.223 -0.051 0.000 2.017 56 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 56 L C 2.470 179.310 176.870 -0.050 0.000 1.073 56 L CA 1.933 56.712 54.840 -0.101 0.000 0.745 56 L CB -0.735 41.250 42.059 -0.123 0.000 0.894 56 L HN 0.099 nan 8.230 nan 0.000 0.432 57 K N -0.804 119.606 120.400 0.016 0.000 2.044 57 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 57 K C 1.974 178.582 176.600 0.012 0.000 1.049 57 K CA 1.602 57.916 56.287 0.045 0.000 0.927 57 K CB -0.287 32.254 32.500 0.068 0.000 0.713 57 K HN 0.487 nan 8.250 nan 0.000 0.443 58 A N 1.403 124.212 122.820 -0.019 0.000 1.877 58 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 58 A C 2.025 179.576 177.584 -0.055 0.000 1.186 58 A CA 1.370 53.386 52.037 -0.035 0.000 0.620 58 A CB -0.501 18.461 19.000 -0.063 0.000 0.822 58 A HN 0.281 nan 8.150 nan 0.000 0.443 59 I N 0.194 120.708 120.570 -0.094 0.000 2.208 59 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 59 I C 2.355 178.416 176.117 -0.094 0.000 1.097 59 I CA 1.261 62.486 61.300 -0.124 0.000 1.363 59 I CB -1.392 36.457 38.000 -0.252 0.000 1.051 59 I HN 0.290 nan 8.210 nan 0.000 0.413 60 L N 0.527 121.661 121.223 -0.149 0.000 2.362 60 L HA -0.166 4.174 4.340 -0.000 0.000 0.219 60 L C 2.509 179.097 176.870 -0.469 0.000 1.134 60 L CA 1.469 56.128 54.840 -0.301 0.000 0.807 60 L CB -0.868 40.956 42.059 -0.392 0.000 0.927 60 L HN 0.399 nan 8.230 nan 0.000 0.447 61 T N -3.009 111.433 114.554 -0.187 0.000 2.995 61 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 61 T C 1.313 176.011 174.700 -0.004 0.000 1.091 61 T CA 1.195 63.276 62.100 -0.032 0.000 1.128 61 T CB -0.082 68.818 68.868 0.054 0.000 0.891 61 T HN 0.299 nan 8.240 nan 0.000 0.492 62 V N -3.779 116.136 119.914 0.002 0.000 3.398 62 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 62 V C -0.069 176.080 176.094 0.090 0.000 1.496 62 V CA -0.972 61.354 62.300 0.043 0.000 1.044 62 V CB -0.541 31.310 31.823 0.047 0.000 0.880 62 V HN 0.323 nan 8.190 nan 0.000 0.443 63 F N 4.507 124.396 119.950 -0.101 0.000 2.500 63 F HA 0.827 5.354 4.527 0.000 0.000 0.349 63 F C -2.696 173.051 175.800 -0.088 0.000 1.127 63 F CA -2.477 55.471 58.000 -0.086 0.000 0.998 63 F CB 2.219 41.166 39.000 -0.089 0.000 1.237 63 F HN -0.029 nan 8.300 nan 0.000 0.439 64 P HA 0.211 nan 4.420 nan 0.000 0.281 64 P C -0.823 176.371 177.300 -0.177 0.000 1.252 64 P CA -0.152 62.864 63.100 -0.140 0.000 0.778 64 P CB 1.557 33.170 31.700 -0.144 0.000 0.895 65 L N 2.564 123.796 121.223 0.015 0.000 2.349 65 L HA 0.194 4.534 4.340 -0.000 0.000 0.275 65 L C 1.066 177.969 176.870 0.056 0.000 1.115 65 L CA -0.478 54.406 54.840 0.073 0.000 0.820 65 L CB 0.073 42.202 42.059 0.116 0.000 1.135 65 L HN 0.345 nan 8.230 nan 0.000 0.445 66 D N 1.546 121.991 120.400 0.075 0.000 2.472 66 D HA -0.049 4.591 4.640 -0.000 0.000 0.248 66 D C 1.150 177.556 176.300 0.177 0.000 1.174 66 D CA 0.142 54.230 54.000 0.146 0.000 0.883 66 D CB 1.189 42.091 40.800 0.171 0.000 1.149 66 D HN 0.661 nan 8.370 nan 0.000 0.488 67 T N 1.133 115.827 114.554 0.233 0.000 3.100 67 T HA -0.049 4.301 4.350 -0.000 0.000 0.253 67 T C 1.461 176.238 174.700 0.127 0.000 1.118 67 T CA 0.280 62.474 62.100 0.156 0.000 1.058 67 T CB -0.330 68.607 68.868 0.115 0.000 0.953 67 T HN 0.346 nan 8.240 nan 0.000 0.515 68 Y N 2.294 122.674 120.300 0.133 0.000 2.529 68 Y HA 0.361 4.911 4.550 -0.000 0.000 0.290 68 Y C 1.137 177.076 175.900 0.064 0.000 1.177 68 Y CA -0.766 57.407 58.100 0.121 0.000 1.305 68 Y CB -0.074 38.501 38.460 0.192 0.000 1.047 68 Y HN 0.308 nan 8.280 nan 0.000 0.522 69 V N -4.702 115.317 119.914 0.175 0.000 2.914 69 V HA 0.441 4.561 4.120 -0.000 0.000 0.314 69 V C 0.368 176.500 176.094 0.063 0.000 1.084 69 V CA -1.003 61.353 62.300 0.093 0.000 0.963 69 V CB 2.088 33.955 31.823 0.073 0.000 1.025 69 V HN -0.215 nan 8.190 nan 0.000 0.432 70 D N 1.027 121.451 120.400 0.039 0.000 2.144 70 D HA 0.016 4.656 4.640 -0.000 0.000 0.200 70 D C 0.587 176.904 176.300 0.028 0.000 0.978 70 D CA 1.622 55.639 54.000 0.027 0.000 0.833 70 D CB 0.211 41.020 40.800 0.017 0.000 0.961 70 D HN 0.666 nan 8.370 nan 0.000 0.470 71 K N 0.830 121.246 120.400 0.027 0.000 2.624 71 K HA 0.192 4.512 4.320 -0.000 0.000 0.200 71 K C -2.072 174.542 176.600 0.023 0.000 1.036 71 K CA -1.128 55.171 56.287 0.019 0.000 1.029 71 K CB 2.497 35.000 32.500 0.006 0.000 1.317 71 K HN -0.050 nan 8.250 nan 0.000 0.555 72 P HA -0.044 nan 4.420 nan 0.000 0.241 72 P C -0.148 177.173 177.300 0.035 0.000 1.191 72 P CA 0.355 63.485 63.100 0.051 0.000 0.771 72 P CB 0.426 32.174 31.700 0.081 0.000 0.929 73 A N -0.263 122.564 122.820 0.011 0.000 2.337 73 A HA 0.654 4.974 4.320 -0.000 0.000 0.329 73 A C -0.378 177.189 177.584 -0.029 0.000 1.146 73 A CA -0.245 51.780 52.037 -0.020 0.000 0.800 73 A CB 0.976 19.956 19.000 -0.034 0.000 1.220 73 A HN -0.057 nan 8.150 nan 0.000 0.472 74 T N 2.802 117.341 114.554 -0.026 0.000 2.879 74 T HA 0.537 4.887 4.350 -0.000 0.000 0.290 74 T C -0.177 174.593 174.700 0.115 0.000 0.993 74 T CA -0.206 61.902 62.100 0.013 0.000 0.975 74 T CB 0.795 69.657 68.868 -0.011 0.000 0.981 74 T HN 0.494 nan 8.240 nan 0.000 0.439 78 K N 1.082 121.299 120.400 -0.305 0.000 2.448 78 K HA 0.159 4.479 4.320 -0.000 0.000 0.278 78 K C -0.143 176.371 176.600 -0.143 0.000 1.009 78 K CA -0.242 55.666 56.287 -0.632 0.000 0.995 78 K CB 0.512 32.678 32.500 -0.558 0.000 0.917 78 K HN 0.149 nan 8.250 nan 0.000 0.481 79 V N 5.636 125.576 119.914 0.043 0.000 2.617 79 V HA -0.017 4.103 4.120 -0.000 0.000 0.304 79 V C -1.933 174.193 176.094 0.054 0.000 1.040 79 V CA -1.169 61.195 62.300 0.107 0.000 1.149 79 V CB 0.098 32.027 31.823 0.176 0.000 0.914 79 V HN 0.670 nan 8.190 nan 0.000 0.487 80 P HA 0.144 nan 4.420 nan 0.000 0.260 80 P C 0.959 178.282 177.300 0.038 0.000 1.172 80 P CA 1.667 64.789 63.100 0.036 0.000 0.760 80 P CB 0.342 32.068 31.700 0.043 0.000 0.773 81 G N 2.553 111.366 108.800 0.022 0.000 2.234 81 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.235 81 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.235 81 G C 0.182 175.097 174.900 0.025 0.000 0.997 81 G CA -0.080 45.034 45.100 0.024 0.000 0.623 81 G HN 0.598 nan 8.290 nan 0.000 0.514 82 D N 2.129 122.547 120.400 0.031 0.000 2.453 82 D HA 0.493 5.133 4.640 -0.000 0.000 0.223 82 D C 0.243 176.541 176.300 -0.003 0.000 1.183 82 D CA 0.207 54.234 54.000 0.045 0.000 0.933 82 D CB 0.111 40.984 40.800 0.122 0.000 1.038 82 D HN 0.077 nan 8.370 nan 0.000 0.513 83 T N 2.970 117.519 114.554 -0.007 0.000 2.782 83 T HA 0.355 4.705 4.350 -0.000 0.000 0.298 83 T C -0.296 174.382 174.700 -0.037 0.000 0.944 83 T CA -0.400 61.678 62.100 -0.035 0.000 1.001 83 T CB 0.725 69.577 68.868 -0.026 0.000 0.932 83 T HN 0.153 nan 8.240 nan 0.000 0.524 84 V N 2.674 122.545 119.914 -0.071 0.000 2.932 84 V HA 0.799 4.919 4.120 -0.000 0.000 0.307 84 V C -0.765 175.235 176.094 -0.156 0.000 1.147 84 V CA -1.024 61.235 62.300 -0.069 0.000 0.951 84 V CB 2.004 33.835 31.823 0.014 0.000 1.031 84 V HN 0.936 nan 8.190 nan 0.000 0.426 85 A N 3.370 126.102 122.820 -0.148 0.000 2.388 85 A HA 0.667 4.987 4.320 -0.000 0.000 0.257 85 A C 0.489 177.894 177.584 -0.298 0.000 1.095 85 A CA 0.433 52.344 52.037 -0.210 0.000 0.791 85 A CB 0.431 19.343 19.000 -0.147 0.000 1.029 85 A HN 1.512 nan 8.150 nan 0.000 0.489 86 T N 0.191 114.460 114.554 -0.475 0.000 3.585 86 T HA 0.423 4.773 4.350 -0.000 0.000 0.252 86 T C -1.933 172.458 174.700 -0.515 0.000 1.382 86 T CA -0.928 60.754 62.100 -0.697 0.000 1.584 86 T CB 0.727 68.601 68.868 -1.657 0.000 0.892 86 T HN 0.474 nan 8.240 nan 0.000 0.671 87 P HA 0.002 nan 4.420 nan 0.000 0.222 87 P C 1.447 178.665 177.300 -0.136 0.000 1.147 87 P CA 0.283 63.286 63.100 -0.162 0.000 0.790 87 P CB 0.305 31.934 31.700 -0.117 0.000 0.780 88 I N -1.753 118.701 120.570 -0.193 0.000 2.614 88 I HA -0.163 4.007 4.170 -0.000 0.000 0.258 88 I C 1.813 177.789 176.117 -0.235 0.000 1.189 88 I CA 0.855 61.990 61.300 -0.275 0.000 1.462 88 I CB -0.243 37.529 38.000 -0.379 0.000 1.092 88 I HN -0.121 nan 8.210 nan 0.000 0.442 89 W N 1.141 122.295 121.300 -0.242 0.000 2.338 89 W HA -0.201 4.459 4.660 0.000 0.000 0.304 89 W C 2.281 178.783 176.519 -0.029 0.000 1.212 89 W CA 0.683 57.976 57.345 -0.088 0.000 1.264 89 W CB -1.330 28.120 29.460 -0.018 0.000 1.142 89 W HN 0.204 nan 8.180 nan 0.000 0.512 90 D N -0.351 120.156 120.400 0.177 0.000 2.144 90 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 90 D C 2.371 178.722 176.300 0.085 0.000 0.978 90 D CA 1.329 55.396 54.000 0.112 0.000 0.833 90 D CB -0.653 40.185 40.800 0.064 0.000 0.961 90 D HN -0.055 nan 8.370 nan 0.000 0.470 91 V N 1.097 121.028 119.914 0.028 0.000 2.252 91 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 91 V C 2.253 178.442 176.094 0.158 0.000 1.056 91 V CA 1.502 63.823 62.300 0.034 0.000 1.022 91 V CB -0.751 31.037 31.823 -0.058 0.000 0.641 91 V HN 0.141 nan 8.190 nan 0.000 0.445 92 Y N 0.740 121.098 120.300 0.098 0.000 2.114 92 Y HA -0.236 4.314 4.550 -0.000 0.000 0.282 92 Y C 2.610 178.548 175.900 0.064 0.000 1.165 92 Y CA 0.954 59.099 58.100 0.075 0.000 1.148 92 Y CB -1.588 36.914 38.460 0.070 0.000 0.972 92 Y HN 0.221 nan 8.280 nan 0.000 0.504 93 A N 0.211 123.172 122.820 0.235 0.000 1.892 93 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 93 A C 2.720 180.377 177.584 0.121 0.000 1.188 93 A CA 2.099 54.224 52.037 0.147 0.000 0.631 93 A CB -1.489 17.584 19.000 0.121 0.000 0.822 93 A HN 0.472 nan 8.150 nan 0.000 0.447 94 G N -0.269 108.601 108.800 0.118 0.000 2.446 94 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 94 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 94 G C 1.562 176.524 174.900 0.104 0.000 1.168 94 G CA 1.125 46.281 45.100 0.093 0.000 0.771 94 G HN 0.450 nan 8.290 nan 0.000 0.551 95 L N -0.016 121.289 121.223 0.137 0.000 2.093 95 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 95 L C 2.829 179.801 176.870 0.170 0.000 1.085 95 L CA 0.549 55.479 54.840 0.151 0.000 0.755 95 L CB -0.288 41.871 42.059 0.166 0.000 0.904 95 L HN 0.199 nan 8.230 nan 0.000 0.435 96 I N -0.247 120.408 120.570 0.141 0.000 2.252 96 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 96 I C 2.588 178.784 176.117 0.132 0.000 1.102 96 I CA 0.863 62.243 61.300 0.133 0.000 1.385 96 I CB -0.159 37.896 38.000 0.092 0.000 1.064 96 I HN 0.150 nan 8.210 nan 0.000 0.414 97 K N 1.577 122.036 120.400 0.098 0.000 2.152 97 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 97 K C 1.771 178.396 176.600 0.043 0.000 1.048 97 K CA 1.570 57.897 56.287 0.066 0.000 0.933 97 K CB -0.179 32.353 32.500 0.053 0.000 0.721 97 K HN 0.327 nan 8.250 nan 0.000 0.447 98 E N -1.155 119.070 120.200 0.041 0.000 2.209 98 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 98 E C 1.452 177.925 176.600 -0.212 0.000 0.993 98 E CA 1.106 57.460 56.400 -0.076 0.000 0.819 98 E CB -0.031 29.622 29.700 -0.079 0.000 0.745 98 E HN 0.508 nan 8.360 nan 0.000 0.477 99 H N -1.722 117.371 119.070 0.039 0.000 3.017 99 H HA 0.168 4.724 4.556 -0.000 0.000 0.255 99 H C 0.053 175.404 175.328 0.039 0.000 0.990 99 H CA 0.237 56.309 56.048 0.040 0.000 1.205 99 H CB 1.194 30.986 29.762 0.051 0.000 1.460 99 H HN -0.004 nan 8.280 nan 0.000 0.478 100 D N 0.204 120.689 120.400 0.141 0.000 2.788 100 D HA 0.154 4.794 4.640 -0.000 0.000 0.247 100 D C 0.830 177.167 176.300 0.061 0.000 1.236 100 D CA 0.188 54.246 54.000 0.097 0.000 0.898 100 D CB 1.817 42.679 40.800 0.103 0.000 1.401 100 D HN 0.352 nan 8.370 nan 0.000 0.549 101 E N 3.174 123.398 120.200 0.041 0.000 2.267 101 E HA -0.202 4.147 4.350 -0.000 0.000 0.197 101 E C 1.750 178.366 176.600 0.028 0.000 0.998 101 E CA 1.203 57.618 56.400 0.026 0.000 0.830 101 E CB -0.443 29.265 29.700 0.013 0.000 0.751 101 E HN 0.544 nan 8.360 nan 0.000 0.491 102 R N -0.908 119.612 120.500 0.033 0.000 2.152 102 R HA 0.103 4.443 4.340 -0.000 0.000 0.232 102 R C 2.148 178.469 176.300 0.036 0.000 1.117 102 R CA 0.558 56.676 56.100 0.031 0.000 0.981 102 R CB -0.612 29.708 30.300 0.033 0.000 0.870 102 R HN 0.565 nan 8.270 nan 0.000 0.451 103 G N 0.387 109.215 108.800 0.046 0.000 2.672 103 G HA2 -0.472 3.488 3.960 -0.000 0.000 0.324 103 G HA3 -0.472 3.488 3.960 -0.000 0.000 0.324 103 G C 1.008 175.939 174.900 0.052 0.000 1.286 103 G CA 0.881 46.013 45.100 0.053 0.000 1.004 103 G HN 0.437 nan 8.290 nan 0.000 0.548 104 A N -0.910 121.941 122.820 0.052 0.000 2.032 104 A HA -0.036 4.284 4.320 -0.000 0.000 0.221 104 A C 1.952 179.555 177.584 0.032 0.000 1.165 104 A CA 2.634 54.700 52.037 0.049 0.000 0.645 104 A CB -0.516 18.517 19.000 0.054 0.000 0.807 104 A HN 0.629 nan 8.150 nan 0.000 0.453 105 D N -0.286 120.131 120.400 0.028 0.000 2.348 105 D HA 0.104 4.744 4.640 -0.000 0.000 0.216 105 D C 1.781 178.092 176.300 0.018 0.000 0.970 105 D CA 1.039 55.051 54.000 0.020 0.000 0.889 105 D CB -0.184 40.627 40.800 0.019 0.000 0.912 105 D HN 0.473 nan 8.370 nan 0.000 0.524 106 A N 0.200 123.034 122.820 0.025 0.000 2.238 106 A HA 0.110 4.430 4.320 -0.000 0.000 0.208 106 A C 0.957 178.549 177.584 0.013 0.000 1.177 106 A CA 0.008 52.061 52.037 0.026 0.000 0.804 106 A CB -0.214 18.810 19.000 0.040 0.000 0.823 106 A HN 0.136 nan 8.150 nan 0.000 0.482 107 I N 0.321 120.892 120.570 0.001 0.000 2.330 107 I HA 0.478 4.648 4.170 -0.000 0.000 0.289 107 I C 0.837 176.925 176.117 -0.047 0.000 1.001 107 I CA -0.527 60.756 61.300 -0.028 0.000 1.193 107 I CB 1.433 39.409 38.000 -0.040 0.000 1.345 107 I HN 0.151 nan 8.210 nan 0.000 0.461 108 G N 3.903 112.675 108.800 -0.048 0.000 2.795 108 G HA2 0.784 4.744 3.960 -0.000 0.000 0.267 108 G HA3 0.784 4.744 3.960 -0.000 0.000 0.267 108 G C -0.778 174.077 174.900 -0.074 0.000 1.362 108 G CA -0.434 44.637 45.100 -0.048 0.000 1.048 108 G HN 0.639 nan 8.290 nan 0.000 0.547 109 S N -1.761 113.911 115.700 -0.045 0.000 2.570 109 S HA 0.733 5.203 4.470 -0.000 0.000 0.270 109 S C -1.378 173.243 174.600 0.034 0.000 1.149 109 S CA -0.789 57.389 58.200 -0.036 0.000 0.837 109 S CB 1.622 64.751 63.200 -0.119 0.000 1.124 109 S HN 0.586 nan 8.310 nan 0.000 0.465 110 L N 1.445 122.734 121.223 0.110 0.000 2.401 110 L HA 0.574 4.914 4.340 -0.000 0.000 0.266 110 L C -0.010 176.937 176.870 0.128 0.000 0.991 110 L CA -0.762 54.159 54.840 0.134 0.000 0.818 110 L CB 1.950 44.118 42.059 0.182 0.000 1.321 110 L HN 0.835 nan 8.230 nan 0.000 0.413 111 E N 2.916 123.176 120.200 0.099 0.000 2.437 111 E HA -0.071 4.279 4.350 -0.000 0.000 0.263 111 E C 0.896 177.544 176.600 0.080 0.000 1.030 111 E CA 0.241 56.696 56.400 0.092 0.000 0.934 111 E CB 0.953 30.719 29.700 0.109 0.000 0.943 111 E HN 0.595 nan 8.360 nan 0.000 0.444 112 R N 2.904 123.400 120.500 -0.006 0.000 2.136 112 R HA -0.228 4.112 4.340 -0.000 0.000 0.242 112 R C 2.060 178.091 176.300 -0.450 0.000 1.131 112 R CA 2.371 58.298 56.100 -0.288 0.000 0.937 112 R CB -0.366 29.707 30.300 -0.377 0.000 0.863 112 R HN 0.573 nan 8.270 nan 0.000 0.435 113 F N 0.245 120.196 119.950 0.000 0.000 2.259 113 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 113 F C 2.539 178.427 175.800 0.146 0.000 1.088 113 F CA 1.009 59.084 58.000 0.124 0.000 1.358 113 F CB -0.497 38.593 39.000 0.151 0.000 1.040 113 F HN 0.209 nan 8.300 nan 0.000 0.505 114 A N -0.299 122.668 122.820 0.245 0.000 1.933 114 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 114 A C 2.111 179.787 177.584 0.153 0.000 1.175 114 A CA 1.443 53.585 52.037 0.175 0.000 0.628 114 A CB -1.354 17.726 19.000 0.133 0.000 0.814 114 A HN 0.423 nan 8.150 nan 0.000 0.444 115 F N -0.883 119.061 119.950 -0.011 0.000 2.113 115 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 115 F C 2.147 178.005 175.800 0.097 0.000 1.103 115 F CA 1.721 59.711 58.000 -0.016 0.000 1.248 115 F CB -0.218 38.717 39.000 -0.107 0.000 0.999 115 F HN 0.293 nan 8.300 nan 0.000 0.475 116 Y N 0.992 121.505 120.300 0.354 0.000 2.181 116 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 116 Y C 2.502 178.483 175.900 0.134 0.000 1.146 116 Y CA 1.299 59.548 58.100 0.247 0.000 1.164 116 Y CB -1.112 37.412 38.460 0.107 0.000 0.982 116 Y HN 0.093 nan 8.280 nan 0.000 0.515 117 E N -0.177 120.189 120.200 0.278 0.000 2.077 117 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 117 E C 2.172 178.818 176.600 0.078 0.000 0.989 117 E CA 1.258 57.755 56.400 0.162 0.000 0.800 117 E CB -0.300 29.486 29.700 0.145 0.000 0.746 117 E HN 0.434 nan 8.360 nan 0.000 0.452 118 Q N 0.644 120.452 119.800 0.013 0.000 2.079 118 Q HA -0.019 4.321 4.340 -0.000 0.000 0.200 118 Q C 1.950 177.902 176.000 -0.081 0.000 0.974 118 Q CA 1.835 57.595 55.803 -0.072 0.000 0.840 118 Q CB -0.442 28.190 28.738 -0.178 0.000 0.898 118 Q HN 0.218 nan 8.270 nan 0.000 0.430 119 A N 0.373 123.147 122.820 -0.078 0.000 1.972 119 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 119 A C 1.889 179.526 177.584 0.088 0.000 1.169 119 A CA 1.607 53.651 52.037 0.011 0.000 0.635 119 A CB -0.433 18.715 19.000 0.246 0.000 0.810 119 A HN 0.389 nan 8.150 nan 0.000 0.446 120 K N -0.057 120.403 120.400 0.101 0.000 2.360 120 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 120 K C 0.675 177.302 176.600 0.045 0.000 1.046 120 K CA 1.077 57.408 56.287 0.075 0.000 0.945 120 K CB -0.076 32.465 32.500 0.069 0.000 0.750 120 K HN 0.400 nan 8.250 nan 0.000 0.464 121 N N 0.375 119.093 118.700 0.032 0.000 2.280 121 N HA 0.054 4.794 4.740 -0.000 0.000 0.192 121 N C -0.089 175.443 175.510 0.036 0.000 1.109 121 N CA 0.091 53.157 53.050 0.027 0.000 0.855 121 N CB 0.431 38.927 38.487 0.014 0.000 0.974 121 N HN 0.082 nan 8.380 nan 0.000 0.482 122 A N 0.144 122.983 122.820 0.032 0.000 2.425 122 A HA 0.035 4.355 4.320 -0.000 0.000 0.242 122 A C 0.964 178.602 177.584 0.090 0.000 1.077 122 A CA -0.272 51.796 52.037 0.052 0.000 0.781 122 A CB 0.259 19.272 19.000 0.021 0.000 1.020 122 A HN 0.300 nan 8.150 nan 0.000 0.494 123 Y N 0.866 121.167 120.300 0.002 0.000 2.263 123 Y HA 0.066 4.616 4.550 -0.000 0.000 0.292 123 Y C 0.935 176.840 175.900 0.008 0.000 1.130 123 Y CA 1.251 59.355 58.100 0.008 0.000 1.179 123 Y CB 0.064 38.535 38.460 0.017 0.000 0.998 123 Y HN 0.780 nan 8.280 nan 0.000 0.532 124 C N 0.474 119.788 119.300 0.023 0.000 2.782 124 C HA 0.690 5.150 4.460 -0.000 0.000 0.328 124 C C -1.371 173.607 174.990 -0.020 0.000 1.145 124 C CA -0.936 58.053 59.018 -0.049 0.000 1.358 124 C CB 0.591 28.344 27.740 0.022 0.000 1.841 124 C HN -0.094 nan 8.230 nan 0.000 0.477 125 V N 6.659 126.559 119.914 -0.023 0.000 2.448 125 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 125 V C -0.067 176.019 176.094 -0.014 0.000 1.025 125 V CA -0.261 62.035 62.300 -0.007 0.000 0.859 125 V CB 1.544 33.401 31.823 0.058 0.000 0.988 125 V HN 0.753 nan 8.190 nan 0.000 0.431 126 I N 4.143 124.690 120.570 -0.038 0.000 2.304 126 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 126 I C 0.704 176.818 176.117 -0.005 0.000 1.018 126 I CA -0.319 60.965 61.300 -0.027 0.000 1.260 126 I CB 1.515 39.483 38.000 -0.054 0.000 1.390 126 I HN 0.679 nan 8.210 nan 0.000 0.475 127 A N 5.845 128.682 122.820 0.028 0.000 2.666 127 A HA 0.435 4.755 4.320 -0.000 0.000 0.312 127 A C 0.578 178.195 177.584 0.055 0.000 1.471 127 A CA -0.391 51.679 52.037 0.055 0.000 1.134 127 A CB -0.179 18.861 19.000 0.067 0.000 1.129 127 A HN 0.776 nan 8.150 nan 0.000 0.539 128 S N 1.715 117.446 115.700 0.052 0.000 2.634 128 S HA 0.510 4.980 4.470 -0.000 0.000 0.261 128 S C 0.944 175.582 174.600 0.063 0.000 1.271 128 S CA 0.118 58.360 58.200 0.069 0.000 0.985 128 S CB 1.200 64.443 63.200 0.072 0.000 0.968 128 S HN 1.036 nan 8.310 nan 0.000 0.568 129 G N -0.491 108.343 108.800 0.058 0.000 3.523 129 G HA2 0.220 4.180 3.960 -0.000 0.000 0.270 129 G HA3 0.220 4.180 3.960 -0.000 0.000 0.270 129 G C 0.038 174.961 174.900 0.039 0.000 1.134 129 G CA -0.343 44.778 45.100 0.036 0.000 0.825 129 G HN 0.749 nan 8.290 nan 0.000 0.534 130 E N 1.247 121.481 120.200 0.057 0.000 2.480 130 E HA 0.121 4.471 4.350 -0.000 0.000 0.258 130 E C 1.569 178.190 176.600 0.036 0.000 0.984 130 E CA 0.341 56.775 56.400 0.056 0.000 0.930 130 E CB 0.807 30.559 29.700 0.087 0.000 0.936 130 E HN 0.176 nan 8.360 nan 0.000 0.466 131 S N 3.224 118.935 115.700 0.019 0.000 2.503 131 S HA 0.240 4.710 4.470 -0.000 0.000 0.217 131 S C 0.907 175.504 174.600 -0.006 0.000 0.999 131 S CA -0.011 58.192 58.200 0.004 0.000 0.914 131 S CB 0.140 63.338 63.200 -0.002 0.000 0.782 131 S HN 0.587 nan 8.310 nan 0.000 0.520 132 A N 1.820 124.637 122.820 -0.006 0.000 2.511 132 A HA 0.355 4.675 4.320 -0.000 0.000 0.242 132 A C 0.256 177.834 177.584 -0.010 0.000 1.069 132 A CA -0.248 51.777 52.037 -0.020 0.000 0.763 132 A CB 0.008 18.987 19.000 -0.036 0.000 1.001 132 A HN 0.618 nan 8.150 nan 0.000 0.498 133 Q N 0.099 119.887 119.800 -0.020 0.000 2.260 133 Q HA 0.430 4.769 4.340 -0.000 0.000 0.238 133 Q C -0.955 175.093 176.000 0.079 0.000 0.948 133 Q CA -0.444 55.326 55.803 -0.054 0.000 0.895 133 Q CB 0.515 29.190 28.738 -0.106 0.000 1.218 133 Q HN 0.642 nan 8.270 nan 0.000 0.470 134 Y N -1.039 119.292 120.300 0.052 0.000 3.491 134 Y HA -0.296 4.254 4.550 -0.000 0.000 0.215 134 Y C 0.665 176.739 175.900 0.291 0.000 1.219 134 Y CA 0.533 58.722 58.100 0.149 0.000 1.485 134 Y CB -1.921 36.686 38.460 0.245 0.000 1.450 134 Y HN 0.723 nan 8.280 nan 0.000 0.603 135 A N -0.897 122.070 122.820 0.245 0.000 2.345 135 A HA 0.219 4.539 4.320 -0.000 0.000 0.225 135 A C 0.747 178.504 177.584 0.288 0.000 1.243 135 A CA -0.191 52.030 52.037 0.307 0.000 0.875 135 A CB -0.248 18.860 19.000 0.180 0.000 0.929 135 A HN 0.575 nan 8.150 nan 0.000 0.502 136 N N -0.234 118.515 118.700 0.083 0.000 2.492 136 N HA 0.400 5.140 4.740 -0.000 0.000 0.260 136 N C -0.884 174.654 175.510 0.046 0.000 1.215 136 N CA 0.182 53.194 53.050 -0.063 0.000 0.923 136 N CB 0.874 39.151 38.487 -0.350 0.000 1.092 136 N HN 0.243 nan 8.380 nan 0.000 0.448 137 L N 2.496 123.739 121.223 0.033 0.000 2.516 137 L HA 0.495 4.835 4.340 -0.000 0.000 0.267 137 L C -1.501 175.349 176.870 -0.032 0.000 0.957 137 L CA -0.349 54.480 54.840 -0.019 0.000 0.860 137 L CB 1.343 43.200 42.059 -0.338 0.000 1.265 137 L HN 0.520 nan 8.230 nan 0.000 0.403 138 I N 5.591 126.156 120.570 -0.008 0.000 2.365 138 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 138 I C -0.611 175.446 176.117 -0.099 0.000 1.004 138 I CA -0.465 60.762 61.300 -0.121 0.000 1.311 138 I CB 1.096 38.954 38.000 -0.237 0.000 1.401 138 I HN 0.422 nan 8.210 nan 0.000 0.491 139 L N 6.213 127.374 121.223 -0.102 0.000 2.346 139 L HA 0.489 4.829 4.340 -0.000 0.000 0.276 139 L C -0.393 176.554 176.870 0.129 0.000 1.006 139 L CA -0.593 54.231 54.840 -0.025 0.000 0.817 139 L CB 1.848 43.794 42.059 -0.188 0.000 1.272 139 L HN 0.585 nan 8.230 nan 0.000 0.421 140 Q N 3.391 123.305 119.800 0.190 0.000 2.307 140 Q HA 0.290 4.630 4.340 -0.000 0.000 0.262 140 Q C -0.806 175.305 176.000 0.185 0.000 0.961 140 Q CA -0.698 55.211 55.803 0.177 0.000 0.882 140 Q CB 1.935 30.717 28.738 0.073 0.000 1.264 140 Q HN 0.417 nan 8.270 nan 0.000 0.446 141 K N 2.312 122.744 120.400 0.053 0.000 2.298 141 K HA 0.378 4.698 4.320 -0.000 0.000 0.280 141 K C -0.075 176.425 176.600 -0.166 0.000 1.032 141 K CA -0.037 56.003 56.287 -0.412 0.000 0.958 141 K CB 0.707 32.845 32.500 -0.604 0.000 0.978 141 K HN 0.791 nan 8.250 nan 0.000 0.472 142 G N 1.681 110.337 108.800 -0.240 0.000 2.543 142 G HA2 0.326 4.286 3.960 -0.000 0.000 0.267 142 G HA3 0.326 4.286 3.960 -0.000 0.000 0.267 142 G C -0.825 173.840 174.900 -0.392 0.000 1.406 142 G CA -0.713 44.295 45.100 -0.153 0.000 1.048 142 G HN 0.468 nan 8.290 nan 0.000 0.548 143 V N -0.423 119.129 119.914 -0.602 0.000 2.644 143 V HA 0.319 4.439 4.120 -0.000 0.000 0.295 143 V C 0.051 175.772 176.094 -0.622 0.000 1.053 143 V CA -0.500 61.304 62.300 -0.827 0.000 0.987 143 V CB 1.668 32.711 31.823 -1.300 0.000 1.006 143 V HN 0.365 nan 8.190 nan 0.000 0.472 144 V N 5.582 125.202 119.914 -0.491 0.000 2.334 144 V HA 0.352 4.472 4.120 -0.000 0.000 0.267 144 V C -0.074 175.831 176.094 -0.316 0.000 1.040 144 V CA -0.232 61.894 62.300 -0.291 0.000 0.866 144 V CB 0.124 31.840 31.823 -0.178 0.000 1.019 144 V HN 0.584 nan 8.190 nan 0.000 0.468 145 F N 0.000 119.909 119.950 -0.068 0.000 2.286 145 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 145 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 145 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 145 F HN 0.000 nan 8.300 nan 0.000 0.574